smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cc([C@@](C)(O)CNC(=O)CN(C)c2ccc(C#N)cn2)c(C)o1 79023045 FTXSLPMQUDJKTF-SFHVURJKSA-N 342.399 1.623 30 40 EDEB Cc1nc(SCCCC#N)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10025164 KSQLFQKLSHWXKX-UHFFFAOYSA-N 347.444 1.851 30 40 EDEB COC(CN/C(C)=C/C(=O)c1c(O)c2ccccc2n(C)c1=O)OC 101153854 NZMZBKFDCKKJQF-PKNBQFBNSA-N 346.383 1.539 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 101300663 KQELMFSUKFZQQF-IDNUSFOCSA-N 328.390 1.447 30 40 EDEB COc1cc(OC)nc(NC(=O)COc2ccc(C#N)cc2OC)n1 10892790 GFODCOHXJIZLIJ-UHFFFAOYSA-N 344.327 1.392 30 40 EDEB N#Cc1ccc(OCCSc2nnnn2C[C@H]2CCCO2)cc1 12738101 DVUQMWFLEYRTNG-CQSZACIVSA-N 331.401 1.895 30 40 EDEB CC[C@H](C)/C(O)=N/S(=O)(=O)CCN1C(=O)c2ccccc2C1=O 48537931 URRQZGLDVXEGDF-JTQLQIEISA-N 338.385 1.615 30 40 EDEB N#Cc1c(N2CCOCC2)nn2cc(C(=O)c3ccccc3O)cnc12 6550340 TWIVPCFINUSSSR-UHFFFAOYSA-N 349.350 1.374 30 40 EDEB CCN(C[C@@H]1CCOC1)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 75123697 OERKIRDWXIHEHQ-AWEZNQCLSA-N 331.416 1.681 30 40 EDEB C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)COC)C=C1C 30881471 QKYLEAVOXXVQOP-ULQDDVLXSA-N 334.460 1.743 30 40 EDEB biogenic,in-vitro Cc1ccc(/C(O)=N/[C@@H]2CCN(c3cc(C)nn3C)C2=O)c(O)n1 329776294 NYJJVOVBAJYHBK-GFCCVEGCSA-N 329.360 1.248 30 40 EDEB O=C1[C@H](C/C(O)=N/c2ncn[nH]2)N=C(O)N1CCc1ccccc1 95478179 DELYTOJVPGUOAJ-NSHDSACASA-N 328.332 1.150 30 40 EDEB CN(C[C@@H](O)CN1CCOCC1)c1cc(C#N)ccc1C(F)(F)F 97096844 VKASPHQNOMHSSR-CYBMUJFWSA-N 343.349 1.706 30 40 EDEB CNC(=O)C[C@]1(O)CCCN(C(=O)c2cc(C#N)ccc2Cl)C1 591671615 VPHTYBUSQYCHCT-MRXNPFEDSA-N 335.791 1.315 30 40 EDEB CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cn1cnc(C#N)n1 14144126 IKUZORSZDOJRHG-UHFFFAOYSA-N 329.360 1.216 30 40 EDEB COc1ccc([C@@H]2[C@@H](C)[C@@]3(N)NC(=O)[C@@](C#N)([C@@H]3C)C2(C#N)C#N)cc1 100099382 WACMRRYCGGTTAP-LLHDGLSCSA-N 349.394 1.393 30 40 EDEB Cc1ccc(-c2nc(Cn3c(=O)c(C#N)c4n(c3=O)CCC4)co2)cc1 31739748 SXFAAZFIIKWMPX-UHFFFAOYSA-N 348.362 1.840 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1 371671 RZOUZNIPKDLWHQ-MRXNPFEDSA-N 348.374 1.442 30 40 EDEB COC[C@@H](C)/N=C1/NC(=O)[C@@H](CC(=O)NCCc2ccccc2)S1 21861809 PKTRPBVZBTZZDO-TZMCWYRMSA-N 349.456 1.358 30 40 EDEB COc1ccc(OC)c(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)c1 4184471 YQDVDIPZWYORGR-LBMJDHPKSA-N 337.357 1.100 30 40 EDEB CCN(C1CCN(C(=O)c2cccc(C#N)c2)CC1)S(C)(=O)=O 66855904 SJIZPZOFSLPYCW-UHFFFAOYSA-N 335.429 1.444 30 40 EDEB N#Cc1ccsc1N1CC[C@@H](N2CCN(C3CC3)C(=O)C2)C1=O 83243372 KRLQPYQWTFFGIZ-CYBMUJFWSA-N 330.413 1.032 30 40 EDEB Cn1cc(C[C@@H]2CC(=O)N(Cc3cn4ccccc4c3C#N)C2=O)cn1 89755422 FWJRRUVPEQSUSW-CQSZACIVSA-N 347.378 1.662 30 40 EDEB C=C(Br)CNC(=O)N1CCS(=O)(=O)[C@@H](C)[C@@H]1C 77350056 YYYJZBPULYZBKE-IUCAKERBSA-N 325.228 1.112 30 40 EDEB N#Cc1ccc(S(=O)(=O)CCN2CCN(CC(F)F)CC2)cc1 78993054 BWSNVXYPMKNKMH-UHFFFAOYSA-N 343.399 1.215 30 40 EDEB CN(C/C(O)=N/c1nnc(C2CC2)s1)[C@H]1CCS(=O)(=O)C1 40501017 HAFGOEMBCMDEAR-VIFPVBQESA-N 330.435 1.122 30 40 EDEB C=CCN1CCCN(C(=O)c2nn(C)cc2Br)CC1 72252463 SQWSOLQABLIJIW-UHFFFAOYSA-N 327.226 1.517 30 40 EDEB CCOc1ncccc1C(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225801905 INSCBCXHIMXIKS-GFCCVEGCSA-N 339.355 1.435 30 40 EDEB N#Cc1ccccc1OC[C@H](O)CN[C@@H](CO)c1c(F)cccc1F 599357889 XVEWYJVCKPOHLY-CJNGLKHVSA-N 348.349 1.899 30 40 EDEB Cn1cnc2ncnc(N3C[C@@H]4CN(c5ncccc5C#N)C[C@@H]4C3)c21 2086865424 VNQKFNYAFCEEHH-OKILXGFUSA-N 346.398 1.203 30 40 EDEB C[C@H]1CN(S(=O)(=O)CCNc2cccc(F)c2C#N)C[C@H](C)O1 40091259 GBOAXRNPGYHQKK-RYUDHWBXSA-N 341.408 1.548 30 40 EDEB N#Cc1ccc(OCC(=O)N2CCN(Cc3cscn3)CC2)cc1 55434342 MSDNKTYNJVAATG-UHFFFAOYSA-N 342.424 1.738 30 40 EDEB Cn1cnnc1Sc1ccc(/C=N/N2CCOCC2)cc1[N+](=O)[O-] 3324211 ZXNIRYJKPHJGBP-CXUHLZMHSA-N 348.388 1.541 30 40 EDEB N#Cc1c(F)cccc1NCCNC(=O)Cn1ccc([N+](=O)[O-])n1 48299119 OJNSUJKORVTNBO-UHFFFAOYSA-N 332.295 1.030 30 40 EDEB N/N=C1\C(=O)N(C2CCCCC2)C(=O)[C@@H]1C(=O)NC1CCCCC1 102917067 RPBSNEWYZGLSRS-JLAKJRQNSA-N 334.420 1.068 30 40 EDEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1=COCCO1 5895244 BEMPSYBVOXBBCV-UHFFFAOYSA-N 338.341 1.310 30 40 EDEB C#CCNC(=O)c1ccccc1NC(=O)CNC(=O)Cc1ccccc1 69464226 MKXFMPGPPACZLH-UHFFFAOYSA-N 349.390 1.347 30 40 EDEB CN(Cc1ccccc1)C(=O)CO/N=C(/N)CN1CCOC(C)(C)C1 69895808 FQUKKPPFRKACDG-UHFFFAOYSA-N 348.447 1.045 30 40 EDEB CC/N=C(/NCc1cccs1)N1CCN(C[C@@H]2CCOC2)CC1 96484798 DYSFSPPEMYBYNT-HNNXBMFYSA-N 336.505 1.868 30 40 EDEB Cn1cc(CN2CC[C@]3(CC(=O)N(c4ccc(C#N)cc4)C3)C2)cn1 96238835 FCAVEEGJFLSIHY-IBGZPJMESA-N 335.411 1.921 30 40 EDEB C=CCCS(=O)(=O)N1CC[C@@H](Oc2cccnc2N(C)C)C1 252509556 YQLUDSZCSWFDDW-CYBMUJFWSA-N 325.434 1.507 30 40 EDEB Cc1noc(C)c1CC(=O)NCC#CCOc1ccc2c(c1)OCO2 90730907 IIIFUZDDPJOOGE-UHFFFAOYSA-N 342.351 1.761 30 40 EDEB C/C(=N\N=C\c1ccc(C#N)cc1)c1nnn(-c2nonc2N)c1C 63837 BSWNJQOPLQGSKD-GCBPPVMSSA-N 335.331 1.256 30 40 EDEB C#CCOc1ccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)cc1 103659478 XKNIOCKWCXVYGU-AJGWWKNYSA-N 341.432 1.673 30 40 EDEB COC(=O)N1C/C(=C/c2cnn(C)c2)C(=O)/C(=C/c2cnn(C)c2)C1 54806959 RHSYPFBOYMKMOM-YHKLRMRPSA-N 341.371 1.272 30 40 EDEB Cc1sc(NC(=O)Cn2nnc3ccccc3c2=O)c(C#N)c1C 1328138 DICJGGDWAPEFLN-UHFFFAOYSA-N 339.380 1.980 30 40 EDEB CNS(=O)(=O)Cc1ccc(CNC(=O)N(C)C[C@H](C)C#N)cc1 44967288 DKSOVUUERZPDFC-GFCCVEGCSA-N 338.433 1.037 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1 36761002 DENYPQCQLZGAPM-INIZCTEOSA-N 341.392 1.159 30 40 EDEB C[C@H](OC[C@H]1CCCO1)/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 69284028 XQVRAGMYVXDWDB-WCQYABFASA-N 338.385 1.788 30 40 EDEB C[C@H]1CN(C)CCN1C(=O)c1ccc(S(=O)(=O)CCCC#N)cc1 89938541 WPMDXYRZXFFNMR-AWEZNQCLSA-N 349.456 1.540 30 40 EDEB CC(=O)N1CCN([C@H]2CN(Cc3cc(C#N)ccc3F)C[C@H]2C)CC1 76055299 AAOBDRVPHBQHBX-KUHUBIRLSA-N 344.434 1.682 30 40 EDEB CNC(=S)N/N=C\c1ccc(OCC(=O)OC(C)C)c(OC)c1 408600284 BCCUPEWOZRWRIM-IUXPMGMMSA-N 339.417 1.453 30 40 EDEB CCCS(=O)(=O)CCN1CCN([C@H](C#N)c2ccccc2)CC1 88524079 DSAAIGQFFUUPDT-QGZVFWFLSA-N 335.473 1.694 30 40 EDEB N#Cc1cc2c([nH]c1=O)CCN(C(=O)COc1ccc(Cl)cc1)C2 225681218 PHDBAZBULBBQJP-UHFFFAOYSA-N 343.770 1.864 30 40 EDEB N#Cc1ccc(N2CCC3(CC2)C[C@H](Nc2ncccn2)CO3)nc1 96221646 QPSJLECXLFHTFF-HNNXBMFYSA-N 336.399 1.983 30 40 EDEB Cc1ccn(CC(=O)c2ccc3c(c2)CCC(=O)N3C)c(=O)c1C#N 97094749 YFUIVODMMAXJNE-UHFFFAOYSA-N 335.363 1.820 30 40 EDEB C#C[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1NCC[C@@H](C)CCO 1615053346 DSRYGUWLOOQVLP-KGLIPLIRSA-N 349.456 1.679 30 40 EDEB N#Cc1ccc(Oc2ccc(C(=O)NCC(N)=O)cc2)c([N+](=O)[O-])c1 70005529 NTAYTKOCKHBSLH-UHFFFAOYSA-N 340.295 1.474 30 40 EDEB N#Cc1ccnc(N2CCN(C[C@H](O)c3cccc(F)c3)CC2)c1 51877491 GGIDRTQVOHTIND-KRWDZBQOSA-N 326.375 1.948 30 40 EDEB Cc1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)o1 92115 USKRENVEFPHNTP-MHWRWJLKSA-N 333.369 1.365 30 40 EDEB C=COCCCCNC1=CC(=O)C(NCCCCOC=C)=CC1=O 100567930 MXVUGCQLUUGMIL-UHFFFAOYSA-N 334.416 1.966 30 40 EDEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nc(=O)cn[nH]1 15923675 JHZCIYTUODDYEG-FRKPEAEDSA-N 329.751 1.758 30 40 EDEB N#CCCN(Cc1ccco1)C(=O)Cc1ccc(-n2cnnn2)cc1 69438789 PIECEJQZALSINJ-UHFFFAOYSA-N 336.355 1.740 30 40 EDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCc2ccccc2[C@@H]1C(N)=O 69870571 OGVPYMRECAJKRV-FZKQIMNGSA-N 349.390 1.937 30 40 EDEB CCc1nn(C)cc1CN[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N 97049756 FWQBQLHODHGCQX-IUODEOHRSA-N 333.436 1.831 30 40 EDEB Cn1cc([C@@H]2CN(S(=O)(=O)Cc3cccc(C#N)c3)CCO2)cn1 97012605 MYGUXKOFOGMKRX-INIZCTEOSA-N 346.412 1.195 30 40 EDEB CCCN1CCC(N2CCN(S(=O)(=O)[C@H](C#N)CC)CC2)CC1 95439688 ILAQAYUSDRNIEQ-INIZCTEOSA-N 342.509 1.110 30 40 EDEB O=C(CCCn1sc2ccccc2c1=O)ON1C(=O)CCC1=O 1083103407 VBAWJGGLWUSVOB-UHFFFAOYSA-N 334.353 1.450 30 40 EDEB CCC1(CNS(=O)(=O)c2ccc(C#N)cc2NCCCO)CC1 1615053382 LIKUVUNUWIHYIS-UHFFFAOYSA-N 337.445 1.821 30 40 EDEB N#Cc1nc(-c2ccco2)oc1N1CCN([C@@H]2CCOC2=O)CC1 27105342 FDURSTWPPZLLOW-GFCCVEGCSA-N 328.328 1.244 30 40 EDEB COc1cc(CN2CCN(C(=O)C(C)(C)C#N)CC2)cc(OC)c1 81018708 LENILICGHOMWSP-UHFFFAOYSA-N 331.416 1.898 30 40 EDEB C#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(F)ccc21 100875421 QOBRWXFGIPGYCZ-VLGSPTGOSA-N 345.355 1.051 30 40 EDEB CCOC(=O)/C(=C\Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(C)=O 104317174 PVDVZPWKTQGOIM-PTNGSMBKSA-N 343.383 1.932 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccccc1[N+](=O)[O-] 100231464 NBPCIVDKMLSMAG-VQZXWONUSA-N 337.335 1.982 30 40 EDEB N#Cc1ccc(OC[C@H](O)CN2C(=O)C[C@]3(CCSC3)C2=O)cc1 58226502 ZMQAHXHZBSBKGD-DYVFJYSZSA-N 346.408 1.180 30 40 EDEB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(C#N)c1)C2=O 3458018 CJPUZRUCRDQLAJ-UHFFFAOYSA-N 340.383 1.997 30 40 EDEB C#CCN(Cc1ccco1)C(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C 69457099 IDJKEUUXXXGSDP-UHFFFAOYSA-N 338.367 1.437 30 40 EDEB N#Cc1ccc(OCCCN2CCO[C@H](Cn3cccn3)C2)cc1 69516575 SGYUGKSMFLUADT-SFHVURJKSA-N 326.400 1.925 30 40 EDEB N#Cc1ccc(C(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1 72331276 YUMAOEUXWJWKTB-UHFFFAOYSA-N 347.374 1.612 30 40 EDEB Cn1nnnc1COc1ccc(C#N)cc1I 225572854 IRAARZRZDJSGQY-UHFFFAOYSA-N 341.112 1.265 30 40 EDEB N/C(=N/C[C@@H](C(=O)N1CCOCC1)c1ccccc1)NCC1CCC1 97212344 ONXGLHCKGQFPIZ-QGZVFWFLSA-N 344.459 1.333 30 40 EDEB C=CCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2C1 96082311 HMAZTXUCCAKGDL-QWHCGFSZSA-N 328.459 1.398 30 40 EDEB C=CC[C@@H](NC(C)=O)C(=O)NCCNc1nc2ccccc2s1 52564472 HMZRGWDJTFKEQA-CYBMUJFWSA-N 332.429 1.905 30 40 EDEB Cc1ccc([C@H]2CCCN2S(=O)(=O)N2CCO[C@@H](C#N)C2)o1 107353689 ASTQCHRCJSUBTC-QWHCGFSZSA-N 325.390 1.194 30 40 EDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 101306601 HMZSVFPDKHORKE-LTUGMUNRSA-N 349.437 1.197 30 40 EDEB C#CCNC(=O)[C@@H](C)N1CCN(C(=O)Cc2ccccc2Cl)CC1 58279357 DDSJPTMOWDTYAB-CQSZACIVSA-N 347.846 1.165 30 40 EDEB Cc1n[nH]c([C@@H]2CN(C(=O)[C@@H](C)Oc3ccc(C#N)cc3)CCO2)n1 76045343 JHCVZKSDUJCNRD-ABAIWWIYSA-N 341.371 1.352 30 40 EDEB CS(=O)(=O)N1CCC[C@@H](Nc2nc(C(F)(F)F)ccc2C#N)C1 96406516 HNPXAUMNZDZLAA-SNVBAGLBSA-N 348.350 1.808 30 40 EDEB Cc1nn(C)c2ncc(S(=O)(=O)OCC(F)(F)C(F)F)cc12 65591354 GLZSRSCNZRYTTQ-UHFFFAOYSA-N 341.286 1.882 30 40 EDEB C[C@@H](OCC1CC1)/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCO2 64665968 SJXWKCFFQVYKHS-SNVBAGLBSA-N 341.385 1.918 30 40 EDEB Cc1nn(C)c2ncc(S(=O)(=O)N(CCC#N)CC3CCC3)cc12 65612119 LSRZPNWJCQDYTM-UHFFFAOYSA-N 347.444 1.981 30 40 EDEB Cc1ccnn1CC(=O)NC[C@H](NC(=O)[C@@H](C)C#N)c1ccccc1 1529974241 KRUAQQWTWZRABT-BBRMVZONSA-N 339.399 1.325 30 40 EDEB C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@]1(O)[C@@H](O)c3c(O)cccc3C(=O)[C@H]21 31159134 PKPHZFVECLENRP-WLQVCLPESA-N 344.363 1.029 30 40 EDEB biogenic,in-vitro C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(-c2nccn2C)c1 131916757 UHOAILYMIBWJCT-LBPRGKRZSA-N 325.372 1.786 30 40 EDEB C=CCNC(=O)N1C[C@@H]2CN(c3nc(C)nc4c3CCC4)C[C@H]2C1 1888864314 NQYAKBCOOMGMRG-KBPBESRZSA-N 327.432 1.537 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NC[C@@H]1COC2(CCCCC2)O1 4941308 WVNUCQAPHUHFOJ-CQSZACIVSA-N 343.383 1.689 30 40 EDEB N#Cc1cccnc1N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1 2298032731 ZZSDFUIKKRUCSJ-UHFFFAOYSA-N 325.372 1.349 30 40 EDEB C=CCN(CC(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(OC)cc1 21471751 YLWHCORICOYFFD-CYBMUJFWSA-N 340.445 1.787 30 40 EDEB N#CCCN1CCN([C@H](C(=O)O)c2c[nH]c3cc(F)ccc23)CC1 20744999 OIMPIDZXZNWGAC-INIZCTEOSA-N 330.363 1.964 30 40 EDEB C=CCN(CC(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(OC)cc1 21471754 YLWHCORICOYFFD-ZDUSSCGKSA-N 340.445 1.787 30 40 EDEB COC(=O)C1CCN(S(=O)(=O)/N=C(\O)C[C@@H]2C=CCC2)CC1 52767277 JTVUBLNYQCNZIO-LLVKDONJSA-N 330.406 1.429 30 40 EDEB CC(C)(C)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 58184431 UMLVTBIJISVUBM-KRWDZBQOSA-N 328.372 1.240 30 40 EDEB CCOC(=O)c1c(NC(=O)Cn2cnc(C#N)n2)sc(C)c1C 12791900 ULOBVEKXHHISSE-UHFFFAOYSA-N 333.373 1.644 30 40 EDEB N#Cc1cccc([N+](=O)[O-])c1OCCNS(=O)(=O)c1ccccc1 75146418 BIKKWKKWBAEGQJ-UHFFFAOYSA-N 347.352 1.824 30 40 EDEB O=C1CCCC2=C1[C@@H](c1coc3ccccc3c1=O)n1nnnc1N2 18195972 XWALAJMFVACQNQ-OAHLLOKOSA-N 335.323 1.802 30 40 EDEB Cc1nc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)ccc1C#N 70004238 CDYHKGOQBFVJPR-MRXNPFEDSA-N 330.432 1.427 30 40 EDEB CCO[C@H]1C[C@H](/N=C(\N)NCCCN2CCOCC2)C12CCCC2 97012231 NOCSKWLAWFFHJD-HOTGVXAUSA-N 338.496 1.351 30 40 EDEB C=CCNC(=O)C(=O)Nc1cnn(-c2ccccc2Br)c1 95440886 PZLSEGCHEWCYHB-UHFFFAOYSA-N 349.188 1.876 30 40 EDEB CNS(=O)(=O)c1cc(C(=O)N(CC#N)C2CCCC2)ccc1F 79053580 GJLBLKUBYZWCIV-UHFFFAOYSA-N 339.392 1.642 30 40 EDEB C=CCNC(=O)[C@@H](C)n1nc(-c2ccc(OC)cc2)c(OC)cc1=O 96101089 IEGOUJBGTHUTKI-GFCCVEGCSA-N 343.383 1.791 30 40 EDEB COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(N)C#N)cc1 252516811 XAPSJRRTJPGKAC-ZACQAIPSSA-N 328.393 1.856 30 40 EDEB N#Cc1nccnc1N1CCN(c2ccnc(N3CCCC3)n2)CC1 1149462735 ZCCSVCGFVBKYHV-UHFFFAOYSA-N 336.403 1.065 30 40 EDEB Cc1cc(N/N=C/c2ccc(O)cc2O)nc(N2CCOCC2)n1 4854234 DDARIBBPPDSUHZ-LICLKQGHSA-N 329.360 1.479 30 40 EDEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1OC 101262015 CYLBUOUMKRAOAT-GMSXBSOFSA-N 326.352 1.845 30 40 EDEB N#Cc1ccc(N2CCCN(C(=O)NC[C@@H]3COCCO3)CC2)cc1 57080344 NVVLWRCNVUKYTG-QGZVFWFLSA-N 344.415 1.195 30 40 EDEB C=CCn1nnnc1S[C@@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O 67429552 RRYBXPWBDBQESK-GFCCVEGCSA-N 346.372 1.665 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)[C@H]2CCCO2)CC1 5638176 RLMNMALEZLGGGT-OAHLLOKOSA-N 330.344 1.294 30 40 EDEB C[C@@H](C(=O)N1CCN(c2ccc(C#N)cc2F)CC1)n1ccnc1 69533801 WNDKJNFHBOVIMS-ZDUSSCGKSA-N 327.363 1.804 30 40 EDEB CCc1ccc(C(C)(C)CN/C(=N/C)NCCS(C)(=O)=O)cc1 97021574 QCQHZJPBTCONPJ-UHFFFAOYSA-N 339.505 1.736 30 40 EDEB Cc1nnc(N2CCN(C(=O)c3cscn3)[C@@H](C)C2)c(C#N)c1C 579930251 IVOSEAJZVWTPME-JTQLQIEISA-N 342.428 1.773 30 40 EDEB Cc1nc(N2CC[C@H](CNc3ccc(C#N)cn3)C2)c2cnn(C)c2n1 97200945 JXJVNSUEUPRNNO-CQSZACIVSA-N 348.414 1.877 30 40 EDEB N#Cc1cccc(N[C@@H]2CO[C@@]3(CCN(C(=O)c4c[nH]cn4)C3)C2)c1 96218934 DXTMODCAKWJYNM-YJBOKZPZSA-N 337.383 1.767 30 40 EDEB COc1cccc(-c2nnn(CC(=O)Nc3cccc(C#N)c3)n2)c1 15554760 XLMRGVHQMUGBEX-UHFFFAOYSA-N 334.339 1.859 30 40 EDEB O=C1CS/C(=N\N=C\c2ccc(I)o2)N1 3296335 RJLCJNOYFIALPS-XCVCLJGOSA-N 335.126 1.437 30 40 EDEB CCOc1nc(SC)nc(SCC(=O)CC(N)=O)c1C#N 2765463 GQBUITWXGCOWRI-UHFFFAOYSA-N 326.403 1.005 30 40 EDEB O=C([C@H](F)C(F)(F)F)N1CCN(C(=O)[C@@H](F)C(F)(F)F)CC1 2742183 NQNIAQROQKFLKJ-OLQVQODUSA-N 342.186 1.458 30 40 EDEB N#Cc1ccc(NCCNC(=O)c2nc3ccccc3c(=O)[nH]2)nc1 32815246 ADOMIHYOIFVKNE-UHFFFAOYSA-N 334.339 1.032 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(CC(=O)c2cc(C)c(F)c(C)c2)c1 96422235 ICESIEIIIGADHP-UHFFFAOYSA-N 340.354 1.850 30 40 EDEB CC(=O)NC(C)(C)/C(N)=N\OCC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 106798586 YEWBFEYJTMTEMU-PYJNHQTQSA-N 338.452 1.131 30 40 EDEB C=CCN(CC(F)(F)F)C(=O)c1ccc(S(=O)(=O)NC)cc1 58246466 GQTDHBLACRKEOD-UHFFFAOYSA-N 336.335 1.785 30 40 EDEB Cn1cnc(S(=O)(=O)N2CCCN(c3ccc(C#N)cc3)CC2)c1 69111961 GFCKJLAMVNWFRL-UHFFFAOYSA-N 345.428 1.193 30 40 EDEB C[C@@H](C#N)OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 3343823 FUPFURVWOJDGIF-NSHDSACASA-N 334.353 1.827 30 40 EDEB CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nn2CCC#N)cc1 69569845 AOBIYFLXWDWHLY-UHFFFAOYSA-N 347.400 1.864 30 40 EDEB C#CCN1CCC[C@@H]1COC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 65490858 HWLIOLZSTYPRHQ-CYBMUJFWSA-N 326.352 1.167 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ncccc2C)cc1 9338631 UJBWISPFKGFBSQ-UHFFFAOYSA-N 329.381 1.554 30 40 EDEB N#C[C@H](c1cccs1)N1CCN(C(=O)CSc2ncc[nH]2)CC1 97053316 GQOOJGZXAFULKR-GFCCVEGCSA-N 347.469 1.972 30 40 EDEB C[C@@H](O)C(=O)N1CCN(c2cc(C#N)ccc2C(F)(F)F)CC1 97163649 DGGJQCHRBXGDAD-SNVBAGLBSA-N 327.306 1.606 30 40 EDEB CC(C)N1C(=O)N[C@]2(CCN(CCOc3cccc(C#N)c3)C2)C1=O 84597358 VJKYGRNRNWJFLR-SFHVURJKSA-N 342.399 1.342 30 40 EDEB C#CCNC(=O)c1ccc(N[C@H]2CCN(Cc3ccccc3)C2=O)nc1 95395954 SJMAVQGVZVABNB-KRWDZBQOSA-N 348.406 1.658 30 40 EDEB CCS(=O)(=O)N1CCN(c2nc3c(cc2C#N)CCCC3)CC1 95452067 GNGQSDUQZPGWLF-UHFFFAOYSA-N 334.445 1.304 30 40 EDEB C[C@@H]1CC(NS(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)=NO1 252490281 KNXUVCFDVGZMMA-SSDOTTSWSA-N 333.291 1.978 30 40 EDEB CN(C)c1ccnc(N2CCN(c3ncc(C#N)cc3Cl)CC2)n1 1889102950 MVDYPCFYVBOFCT-UHFFFAOYSA-N 343.822 1.789 30 40 EDEB O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NO 4270223 CXSBZSKTRQJLIJ-UHFFFAOYSA-N 328.350 1.527 30 40 EDEB O=C1C=CC(=O)C([C@H]2OC(=O)C(Br)=C2Br)=C1 1591385 HDHNTLRSHYJKDZ-SECBINFHSA-N 347.946 1.548 30 40 EDEB COc1ccccc1C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 31456335 BJMHCQIAXMHCRI-UHFFFAOYSA-N 325.324 1.108 30 40 EDEB CS(=O)(=O)NCc1ccc(NC(=O)C#Cc2ccccc2)cc1 81759434 QJNFDKZPPUMYPU-UHFFFAOYSA-N 328.393 1.726 30 40 EDEB Cc1cc(=O)oc(C)c1C(=O)OCC(=O)Nc1sccc1C#N 26009839 FHBZKDKJKSCFKE-UHFFFAOYSA-N 332.337 1.985 30 40 EDEB CCOc1ccnc(N2CCN(C(=O)C3(C#N)CCCCC3)CC2)n1 69513928 HOWQSMAEKSNJBI-UHFFFAOYSA-N 343.431 1.998 30 40 EDEB C=CCN(C(=O)c1coc(Br)c1)[C@@H]1CCS(=O)(=O)C1 98100933 KOVRITYRTPIAEJ-SNVBAGLBSA-N 348.218 1.857 30 40 EDEB N#Cc1ccc(CNC(=O)N2CCC[C@H]2C(=O)NC2CC2)c(F)c1 95974055 YDBFUAHUCOEUSY-HNNXBMFYSA-N 330.363 1.650 30 40 EDEB C=C(Br)CNC(=O)[C@@H]1CN(Cc2ccccc2)CCO1 96420705 OKRNSQXTIUAPPC-AWEZNQCLSA-N 339.233 1.912 30 40 EDEB CCNc1ncc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)s1 95429467 KAIMDGSMFUZATI-UHFFFAOYSA-N 342.428 1.804 30 40 EDEB C=C(C)CN1CCN(C(=O)c2nnn(-c3ccccc3)c2C)CC1 57811684 JIAJJNJUEKPRDF-UHFFFAOYSA-N 325.416 1.910 30 40 EDEB C#C[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1NCC[C@H](C)CCO 1615053345 DSRYGUWLOOQVLP-KBPBESRZSA-N 349.456 1.679 30 40 EDEB CC[C@@H]1CN(/C(=N/C)NCC2(OC)CCOCC2)C[C@@H](CC)O1 1615589901 MKOFGWJIHAVGHW-HUUCEWRRSA-N 327.469 1.647 30 40 EDEB CN(C)/C=C(/C(=O)C(F)(F)F)c1nnnn1-c1ccc(F)cc1 35252029 BYDUZBZDQCXLQL-YFHOEESVSA-N 329.257 1.835 30 40 EDEB Cc1nnc2ccc(N3C[C@H]4CN(c5cccnc5C#N)C[C@@H]4C3)nn12 1888879465 GYWCFQLDYDSWQH-ZIAGYGMSSA-N 346.398 1.272 30 40 EDEB C=CCN(C(=O)c1cc(F)cc2[nH]cnc12)[C@H]1CCS(=O)(=O)C1 57239078 ZECNFAVXPSRPSG-NSHDSACASA-N 337.376 1.517 30 40 EDEB N#Cc1cccc(S(=O)(=O)N[C@@H]2CCN(CC(F)(F)F)C2)c1 57929808 BVYMDDWSTFBQEB-LLVKDONJSA-N 333.335 1.473 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1C 101310747 CKWFFHUWFZRSPQ-PMLWWNAGSA-N 338.454 1.925 30 40 EDEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(C#N)c1 8300020 ZKAFRMHOURTPGK-HRCADAONSA-N 331.441 1.733 30 40 EDEB biogenic,in-vitro C[C@H]1CN(C(=O)CN2CCCN(c3ccccc3C#N)CC2)CCO1 46086525 BXUZWRPVHMDAIX-INIZCTEOSA-N 342.443 1.318 30 40 EDEB CCc1cc(=O)[nH]c(-c2cccc(-n3cc(C#N)c(O)nc3=O)c2)n1 48252179 NICUSNMTEZZPGU-UHFFFAOYSA-N 335.323 1.122 30 40 EDEB CSc1nc(N)nc(SCC(=O)Nc2ccccn2)c1C#N 13897606 LVNGBNJLJUGHGR-UHFFFAOYSA-N 332.414 1.778 30 40 EDEB CCOc1ccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1OCC 14212312 UZUDQNYDMNCNAD-UHFFFAOYSA-N 344.371 1.497 30 40 EDEB COC(=O)[C@@]1(P(=O)(OC)OC)C(=O)ON1Cc1ccccc1 98073690 VKMRIJKUOMQXIJ-CYBMUJFWSA-N 329.245 1.316 30 40 EDEB N#CCCN(CCN1CCOCC1)CC(=O)Nc1cccc(C#N)c1 96971308 LWXAGZLBBXIBCV-UHFFFAOYSA-N 341.415 1.045 30 40 EDEB CN(CCNC(=O)COc1ccc(C#N)cc1)C(=O)OC(C)(C)C 69415461 AGHBGBXOQSKXMK-UHFFFAOYSA-N 333.388 1.920 30 40 EDEB COc1cc2c(cc1OC)CN(CCN=C(N(C)C)N(C)C)CC2 97001349 LJUAUEMIRPSAQH-UHFFFAOYSA-N 334.464 1.541 30 40 EDEB O=S1(=O)CCC[C@H](C/N=C(/O)N2CCC[C@@H]2c2cccnc2)C1 329394838 WUJNDRLQBXYTIT-UKRRQHHQSA-N 337.445 1.957 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N1CC(O)(c2ccc(F)cc2)C1 192873443 BIBGFJLMNHXMDU-UHFFFAOYSA-N 332.356 1.589 30 40 EDEB C=C(Cl)CS(=O)(=O)N1CCNC(=O)[C@H]1c1ccccc1C 195578866 VOATWOLIHCFALE-CYBMUJFWSA-N 328.821 1.550 30 40 EDEB CN([C@](C)(C#N)C1CC1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 194811682 GOFCWGWCFGXIMX-MRXNPFEDSA-N 348.428 1.190 30 40 EDEB Cc1ncc(CN2CCN(C(=O)Nc3ccc(C#N)cn3)CC2)s1 585135295 AIVHXEBTERTLOU-UHFFFAOYSA-N 342.428 2.068 30 40 EDEB C[C@]1(c2ccccn2)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O 69580553 OKXUWUPYQAYSCS-GOSISDBHSA-N 336.351 1.799 30 40 EDEB C#C[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1NCC[C@H](C)CCO 1615053347 DSRYGUWLOOQVLP-UONOGXRCSA-N 349.456 1.679 30 40 EDEB NC(=O)c1ccccc1OCC#CCNC(=O)CSC1CCCC1 90743669 JJIYFCACFTWPIP-UHFFFAOYSA-N 346.452 1.960 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1csc(-c2ccc3c(c2)OCO3)n1 100700565 DFNPLIWRGQFQNL-VIFPVBQESA-N 329.337 1.607 30 40 EDEB COc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1 1009664 RBGOGBQROMUFOU-GIJQJNRQSA-N 326.360 1.474 30 40 EDEB N#Cc1ccc(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc1 40480071 UWFJHQGXWZTTKW-UHFFFAOYSA-N 346.387 1.603 30 40 EDEB C=CCN1C(=O)C2(CCCCC2)N[C@]12C(=O)Nc1cc(O)ccc12 78784748 KSFUROGLFWIIJK-SFHVURJKSA-N 327.384 1.818 30 40 EDEB CC(/C=N/NC(=S)SCc1ccccc1)=N\NC(N)=S 104192000 UTRNXMRQJSRDEF-YQRBWYBHSA-N 325.488 1.989 30 40 EDEB N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1 3429330 SFSYIMNADWYXBY-UHFFFAOYSA-N 329.356 1.754 30 40 EDEB O=C1/C(=C\c2ccc(O)cc2)N(CCO)S(=O)(=O)c2ccccc21 13735368 XRMFBAFQKWCCBY-RVDMUPIBSA-N 345.376 1.613 30 40 EDEB C=CCCO[C@H](C)C(=O)NC[C@@H](CC)NC(=O)[C@@H](C)OCCC=C 65606306 HXCCHPNLJKCOIZ-BZUAXINKSA-N 340.464 1.960 30 40 EDEB Cn1c(C2=C(N)N(NC(=O)OC(C)(C)C)CC2=O)nc2ccccc21 7715543 ISJNELHCGMNJAR-UHFFFAOYSA-N 343.387 1.525 30 40 EDEB CCOc1ccc([C@H]2[C@]3(C#N)C(N)=N[C@@]4(OCCS4)[C@]23C#N)cc1 55243713 IBLROMSLRFYUTQ-RKTXRCNFSA-N 340.408 1.990 30 40 EDEB CC(C)[C@@H](CNC(=O)C(=O)Nc1ccccc1C#N)N1CCCC1 77729147 RCMCMDDAONJXBD-MRXNPFEDSA-N 328.416 1.733 30 40 EDEB C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](CC)c2cccs2)C1=O 69419786 UVOKKPFCUFZQDS-SNVBAGLBSA-N 335.385 1.292 30 40 EDEB CN(CC(=O)NC1(C#N)CCCC1)[C@@H]1CCCN(c2cccnn2)C1 69921080 HUXWGGXURKTNIR-OAHLLOKOSA-N 342.447 1.330 30 40 EDEB N#Cc1ccc(N2CCC(N3CCS(=O)(=O)CC3)CC2)c(F)c1 225602578 DQMBMYOVIYFYQJ-UHFFFAOYSA-N 337.420 1.397 30 40 EDEB N#Cc1ccc(CN2CC[C@H](N3C(=O)[C@H]4CCCN4C3=O)C2=O)cc1 277357192 XHOLSOVYOQYLES-CABCVRRESA-N 338.367 1.086 30 40 EDEB CC1(C)S[C@@H]2[C@H](/N=C\N3CCCCCC3)C(=O)N2[C@H]1C(=O)O 12469558 BWWVAEOLVKTZFQ-URWBGMNZSA-N 325.434 1.406 30 40 EDEB world COCCCNC(=O)[C@]12CC[C@H](c3nc(C#N)c(C#N)nc31)C2(C)C 16740330 HWOHMPSGZMBVMI-ZMZPIMSZSA-N 339.399 1.528 30 40 EDEB C=CCN1CC[C@]2(CN(C(=O)c3cnn4ccccc34)C[C@H]2C)C1=O 1614935827 VSALJUGLYNBVAD-AUUYWEPGSA-N 338.411 1.831 30 40 EDEB N#Cc1ccc(N2CCCN(c3nccc(C(F)(F)F)n3)CC2)nn1 2086884798 JZCQQWBUHGXAQE-UHFFFAOYSA-N 349.320 1.874 30 40 EDEB C=CCn1c(SCC(=O)NC)nc2c([nH]c3ccccc32)c1=O 5106712 LLYRSOMIJIPXKA-UHFFFAOYSA-N 328.397 1.902 30 40 EDEB Cc1occc1/C(O)=N/S(=O)(=O)c1cccc(S(C)(=O)=O)c1 54487354 QPMIZFWZWDWVSP-UHFFFAOYSA-N 343.382 1.685 30 40 EDEB CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)OC)cc1 891647 UPVPDPQMIBADRC-HNNXBMFYSA-N 333.340 1.543 30 40 EDEB CC(C)Oc1cccc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c1 40548753 XYUMSDQNSJFXJM-UHFFFAOYSA-N 325.368 1.663 30 40 EDEB Cc1ccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101305725 XBZACGMGGVAALV-BLCHQYFCSA-N 349.437 1.510 30 40 EDEB COCCCNC(=O)[C@H](C#N)C(=O)c1ccc(Br)cc1 103259677 CNMPGOVBHBVUNR-GFCCVEGCSA-N 339.189 1.924 30 40 EDEB Cc1nnc(NCCc2ccc(S(N)(=O)=O)cc2)c(C#N)c1C 24052722 HUXOKLKYDRJEKM-UHFFFAOYSA-N 331.401 1.267 30 40 EDEB Cc1ccc(C)c(S(=O)(=O)NCCNc2ncccc2C#N)c1 26711817 MFSMSDKHXDHZGP-UHFFFAOYSA-N 330.413 1.961 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2cccc(C(=O)O)c2)C1=O 5026066 BDHTYYHMUSTERO-OUKQBFOZSA-N 343.339 1.725 30 40 EDEB NC1=C(c2nc(-c3ccc(F)cc3)cs2)C(=O)CN1CCCO 6550558 JXEFPDVQACVIMW-UHFFFAOYSA-N 333.388 1.844 30 40 EDEB C[C@@H](O)CN1CCN(C(=O)c2cc3ccccc3n2CC#N)CC1 70015777 KSWCBLCPXUDTJN-CQSZACIVSA-N 326.400 1.303 30 40 EDEB N#Cc1ccc(OCCN2CCN(C[C@H](O)c3ccco3)CC2)cc1 69628643 XNRMDLHILYRFIX-SFHVURJKSA-N 341.411 1.881 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)Cn1cc(I)cn1 77962725 UXUTYUGKVRWOOA-NSHDSACASA-N 346.172 1.542 30 40 EDEB N#Cc1cc(=NC[C@@H]2CC(=O)N(C3CC3)[C@H]2c2cccnc2)cc[nH]1 519828680 XMHORJMIYNPZHY-LIRRHRJNSA-N 333.395 1.934 30 40 EDEB Cc1nn(C)c(C)c1/C(O)=N/S(=O)(=O)N1CCc2ccccc21 79336615 NQSOQQFKZQUWIO-UHFFFAOYSA-N 334.401 1.649 30 40 EDEB C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=C[C@@H]2OC(=O)[C@@](C)([C@H]2O)[C@@H]1[C@@H]3C(=O)O 49601388 SLSYEBAZQRZQID-XOFLARMHSA-N 346.379 1.027 30 40 EDEB biogenic,in-vitro N#Cc1ccc(CN2CC[C@H](N[C@@H]3CCCn4nccc43)C2=O)cc1 595037618 AIEOWCFTUXPLAV-SJORKVTESA-N 335.411 1.980 30 40 EDEB CCOc1ccc([C@@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 5017836 BJIJMXKYKCHKOY-BRWVUGGUSA-O 336.371 1.494 30 40 EDEB C[C@@H](NC(=O)CO/N=C(/N)Cc1cccnc1)[C@@H]1C[C@H]2CC[C@H]1C2 107531881 CBYGPJMIAJWTHW-VRKREXBASA-N 330.432 1.854 30 40 EDEB N/C(=N\Cc1ccco1)NCc1ccccc1CN1CCOCC1 58159564 YCQQRTQBMBWRPD-UHFFFAOYSA-N 328.416 1.716 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1ccc(C)c(I)c1 102766632 WVMPOKHLJUWSDK-SECBINFHSA-N 342.136 1.668 30 40 EDEB Cn1cnc([N+](=O)[O-])c1N1CCN(c2oc(C3CC3)nc2C#N)CC1 29174653 PLWALAKAPGHWES-UHFFFAOYSA-N 343.347 1.392 30 40 EDEB C=CCNC(=O)[C@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 113941456 KRQZMJBIGAVKPU-JTQLQIEISA-N 346.836 1.805 30 40 EDEB C=C(C)CN1CCN(C[C@H](CC(=O)Nc2ccccc2)C(=O)O)CC1 61717762 XXUHIFBMXWGBTJ-INIZCTEOSA-N 345.443 1.910 30 40 EDEB N#CCc1cccc(C(=O)N2CCC[C@@H]2C(=O)N2CCOCC2)c1 71900222 DVZXVOHUTHYPKN-MRXNPFEDSA-N 327.384 1.216 30 40 EDEB Cc1c(C#N)c(S[C@H](C)C(=O)N2CCNC2=O)nc2c1CCC2 9864951 GBDIYHICCZSERA-SNVBAGLBSA-N 330.413 1.783 30 40 EDEB CC(=O)Nc1ccc2c(Cn3cnc(C#N)c3C#N)cc(=O)oc2c1 97379956 UGZNNAQYPSNBQL-UHFFFAOYSA-N 333.307 1.740 30 40 EDEB C/N=C(\NCc1ccc(C(=O)N(C)C(C)C)cc1)N[C@@H](C)COC 75611929 YJHVNNONGDMBPR-AWEZNQCLSA-N 334.464 1.867 30 40 EDEB C[C@H]1CCC[C@@H](C)N1C(=O)CO/N=C(/N)CN1CCOC(C)(C)C1 69897796 XYPYEYHGVWQFAR-OKILXGFUSA-N 340.468 1.176 30 40 EDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C#N)CO 225642134 YNXXMMKKIFNSKV-GRYCIOLGSA-N 330.203 1.462 30 40 EDEB CN(C)C(=O)Cn1cc(C#N)c(=O)c2cc(Br)ccc21 69812907 OFQHPOBCHYYRTA-UHFFFAOYSA-N 334.173 1.724 30 40 EDEB CC12CN3CCN(CC(C3)/C1=N/N=C/c1cccc([N+](=O)[O-])c1)C2 95536759 YNQAWFLGWLXYSS-BELIZPCPSA-N 327.388 1.637 30 40 EDEB C#C[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1N1CC[C@H]([C@@H](C)O)C1 1615050996 SYHBULSZOSDJSU-GUTXKFCHSA-N 347.440 1.065 30 40 EDEB N#Cc1ccncc1N1CCC(C(=O)NCCCN2CCCC2)CC1 94136139 KHKLLLNJUKWKGP-UHFFFAOYSA-N 341.459 1.772 30 40 EDEB CCOc1cc(/C=N/Nc2nnn[nH]2)cc(Br)c1O 5711671 IYHDDDVTFILVPZ-LFYBBSHMSA-N 327.142 1.513 30 40 EDEB CN(C)[C@H]1CC[C@@H](NC(=O)N2CC(Oc3ccc(C#N)cc3)C2)C1 153688652 GBTSZKDVIMICKS-CABCVRRESA-N 328.416 1.814 30 40 EDEB CN(C)c1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cn1 40506334 OWRAVFMECPIOQB-UHFFFAOYSA-N 349.438 1.977 30 40 EDEB C[C@H](CN1CCOCC1)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 40528176 JAIJKDFECXTMDZ-LLVKDONJSA-N 343.836 1.211 30 40 EDEB Cn1c(N[C@H]2CCC[C@H]2Oc2ccccc2)c(C#N)c(=O)n(C)c1=O 69698899 MEOXOELLHPVHQW-LSDHHAIUSA-N 340.383 1.368 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1nc(C)n(-c2ccccc2C(C)C)n1 103769638 UWRRVLMXMQVCPJ-ZDUSSCGKSA-N 325.372 1.768 30 40 EDEB C/C(=C/C(=O)c1c(O)c2ccccc2n(C)c1=O)N1CCOCC1 101513927 LRAAMLKGYGHMSN-QXMHVHEDSA-N 328.368 1.663 30 40 EDEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC)C2=O)cc(OC)c1O 409392016 MVYXVRKWPHDNOE-XYOKQWHBSA-N 346.408 1.776 30 40 EDEB COc1ccc(S(=O)(=O)OC)cc1I 33720318 VWPNRXRVAWWTHX-UHFFFAOYSA-N 328.127 1.635 30 40 EDEB C=CCN1CC[C@]2(CCCN(S(=O)(=O)c3cccs3)C2)C1=O 96224041 IEVIHYGFMORTJT-HNNXBMFYSA-N 340.470 1.937 30 40 EDEB C#CCCC1(CCC(=O)N2[C@H]3C[C@@H](C(=O)O)O[C@H]3CC[C@H]2C)N=N1 1616032001 QIIRFEUMRYFFER-RFGFWPKPSA-N 333.388 1.964 30 40 EDEB CC1=CC(=O)/C(=C/N2C(=O)/C(=C/c3cccnc3)NC2=S)C(=O)O1 6245758 UPRZQJFCWDOXRQ-JQPTUTRNSA-N 341.348 1.053 30 40 EDEB CN(C)c1ccc(/C=N/NC(=S)N[C@@H]2CN3CCC2CC3)cc1 5422984 LSIKPZPOJVHLHG-YCPFAOKUSA-N 331.489 1.645 30 40 EDEB CN(C)C(=O)[C@@H]1CCCN1C(=O)CSCc1ccc(C#N)cc1 47840714 UUDMLESMYOAKNZ-HNNXBMFYSA-N 331.441 1.871 30 40 EDEB N#CC1(NC(=O)CN2CCN(CCc3cccs3)CC2)CCCC1 58157864 LHXHPHQJUNNNDV-UHFFFAOYSA-N 346.500 1.861 30 40 EDEB C=CCCO[C@@H](C)C(=O)NC1CCN(C(=O)c2ccncc2)CC1 58392256 PBUNGVOIRLDJSR-AWEZNQCLSA-N 331.416 1.784 30 40 EDEB Cc1nc2sccc2c(=O)n1NC(=O)COc1ccc(C#N)cc1 7785229 USHVGUWBTVHFAY-UHFFFAOYSA-N 340.364 1.787 30 40 EDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCn2c(C)nnc2C1 69486129 VERDZEQLMCHJFT-UHFFFAOYSA-N 336.355 1.806 30 40 EDEB N#Cc1c(NC(=O)Cc2cn3ccsc3n2)nc2n1CCS2 72287804 PBLKYDCUKOUUCM-UHFFFAOYSA-N 330.398 1.751 30 40 EDEB Cc1ccn(-c2ccc(N3CCN(c4cccc(C#N)n4)CC3)nn2)n1 354682977 BXBXXVVCINWWOE-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB C[C@H](CNC(=O)NCc1cc(C#N)ccc1F)CN1CCOCC1 74371287 OFQVCZXQUKKUIG-CYBMUJFWSA-N 334.395 1.465 30 40 EDEB Cc1nn(C)c(C)c1C[C@H](C)NS(=O)(=O)Cc1cccc(C#N)c1 96428418 UXIQYYDZWFHWGJ-LBPRGKRZSA-N 346.456 1.959 30 40 EDEB Cn1cc(CN2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)cn1 96109094 YBBCRWQHIKXKAR-AEFFLSMTSA-N 339.399 1.214 30 40 EDEB COc1nc(N/N=C/c2ccc(F)cc2)nc(N2CCOCC2)n1 4363301 JMZAJWRIGQMBBH-LICLKQGHSA-N 332.339 1.302 30 40 EDEB Cc1nc(C)c(C(=O)NS(=O)(=O)Cc2ccccc2C#N)s1 42308008 GHTOVNHEYRQBNS-UHFFFAOYSA-N 335.410 1.891 30 40 EDEB C=CCN(C(=O)[C@H](C)Oc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1 69742076 IONUSMRKJBNETR-DZGCQCFKSA-N 348.424 1.527 30 40 EDEB C[C@H](C(=O)OCc1cccc(C#N)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102771610 MKCYUVHBOYVYCB-WQVCFCJDSA-N 338.363 1.941 30 40 EDEB CN(CC(=O)NCCNC(=O)OC(C)(C)C)c1ccc(C#N)cn1 58393289 GIYCLJFWDMQGNZ-UHFFFAOYSA-N 333.392 1.030 30 40 EDEB CS(=O)(=O)/N=C(\O)c1occc1CS(=O)(=O)c1ccccc1 48480395 MQQPNIYAMVJBGP-UHFFFAOYSA-N 343.382 1.518 30 40 EDEB Cc1nc(C)n(C[C@H]2CCCN2CC(=O)NC2(C#N)CCCC2)n1 69490874 YJUNLRJGHYMGOQ-OAHLLOKOSA-N 330.436 1.312 30 40 EDEB CCO[C@@H]1C[C@H](/N=C(\N)NCCCN2CCOCC2)C12CCCC2 97012229 NOCSKWLAWFFHJD-JKSUJKDBSA-N 338.496 1.351 30 40 EDEB CCN(CCCN/C(=N/C)NCCc1cccs1)S(C)(=O)=O 78813534 YKOWLVMGDXQUGI-UHFFFAOYSA-N 346.522 1.127 30 40 EDEB CCN1CCC[C@@H]1CN/C(=N/C)NCc1cccnc1OCCOC 73664951 FVTFHDIXSAQIMK-MRXNPFEDSA-N 349.479 1.256 30 40 EDEB CCCN/C(=N/CCOC)NCCCS(=O)(=O)c1ccccc1 95962617 JMDGRTRRWHLCFR-UHFFFAOYSA-N 341.477 1.442 30 40 EDEB CNC(=O)c1ccc(N[C@@H]2CCCN(c3ccccc3C#N)C2)nn1 74749955 GKKBLZZNVZGWLI-CQSZACIVSA-N 336.399 1.789 30 40 EDEB N#Cc1cc(S(=O)(=O)N[C@H](CC2CCC2)C(=O)O)ccc1F 530472782 INKOORWKFOXHIL-CYBMUJFWSA-N 326.349 1.619 30 40 EDEB O=C(NC1CCCCC1)[C@@H]1C(=O)N(C2CCCCC2)C(=O)/C1=N\O 104274437 NRXBGXYRTVTONQ-ZDKYXOAUSA-N 335.404 1.583 30 40 EDEB C=CCNC(=O)CCc1csc(NC(=O)c2ccc[nH]c2=O)n1 21689762 IZZQCFYYTSCOME-UHFFFAOYSA-N 332.385 1.319 30 40 EDEB C#CCNC(=O)N1CCN(Cc2nc(-c3ccccc3C)no2)CC1 48326238 DGFPLQJRNFBCNE-UHFFFAOYSA-N 339.399 1.505 30 40 EDEB N#Cc1ccc(N2CCC[C@@H](S(=O)(=O)Nc3ccccc3)C2)nn1 96004974 YLSPTUIMVWTIPL-OAHLLOKOSA-N 343.412 1.759 30 40 EDEB C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccc(Cl)cc2)c1=O 6788111 PSKUKEWHYBWNOD-UHFFFAOYSA-N 333.775 1.245 30 40 EDEB CCn1cc(C#N)c(=O)n(CC(=O)Nc2cccc(Cl)c2)c1=O 8762437 LVUYNJXEIVKDDP-UHFFFAOYSA-N 332.747 1.194 30 40 EDEB CC/N=C(/NCc1cccc(C)n1)N1CCN(C[C@H]2CCOC2)CC1 96484801 DFHRLGDYEXAZAW-QGZVFWFLSA-N 345.491 1.510 30 40 EDEB C[C@H]1CC(NS(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)=NO1 252490282 KNXUVCFDVGZMMA-ZETCQYMHSA-N 333.291 1.978 30 40 EDEB CCC(=O)[C@@H]1CCCCN1S(=O)(=O)C[C@H](C#N)C1CCOCC1 1615548592 GMBLCFVNXCVCOE-GJZGRUSLSA-N 342.461 1.716 30 40 EDEB Cn1ccc([C@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)n1 585389748 LHUSUKOFMKUZKI-AWEZNQCLSA-N 330.413 1.860 30 40 EDEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(O)cc1 100254690 FTDMIGKGYOOPND-PWSUYJOCSA-N 332.316 1.192 30 40 EDEB CC(C)n1ncc2c1NC(=O)[C@@H]([N+](=O)[O-])[C@H]2c1ccc(O)c(O)c1 100254958 DUNDRVISRGJAFI-STQMWFEESA-N 332.316 1.605 30 40 EDEB CC[C@@H](OC)C(=O)[C@H](C#N)C(=O)NCCc1ccc(OC)c(OC)c1 102810492 HJBIDTHTIBUDLC-UONOGXRCSA-N 348.399 1.496 30 40 EDEB Cc1ccccc1CC(=O)N1CCN(CC(=O)N(C)CCC#N)CC1 65511922 QKRKKDDHSMVKGR-UHFFFAOYSA-N 342.443 1.054 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 5516602 KQELMFSUKFZQQF-UTBUBNTNSA-N 328.390 1.447 30 40 EDEB COc1ccc(NC(=O)[C@@H](C)O/N=C(\N)[C@H](C)OC)cc1Cl 75092375 XFMLDQHXEQPYRT-DTWKUNHWSA-N 329.784 1.999 30 40 EDEB C=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1 116239877 MEUACYDRISHUAQ-XPTSAGLGSA-N 330.406 1.064 30 40 EDEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C)[C@H]2SC)cc1 62716204 UWMZJXDLZXGDKY-INIZCTEOSA-N 335.381 1.810 30 40 EDEB C#CCOc1ccc(C(=O)NCCn2cnc(C(=O)OCC)c2)cc1 521394086 CITMIHIQXCOFGE-UHFFFAOYSA-N 341.367 1.502 30 40 EDEB N#Cc1ccc(N2CCC[C@@H](NS(=O)(=O)c3ccccc3)C2)cn1 97227378 WQFJOSJCWRXKNR-OAHLLOKOSA-N 342.424 1.901 30 40 EDEB C#CC(=O)NCCNC(=O)c1cc(Br)c(C)cc1OC 1615615909 ZLBIXFFBTQVRFN-UHFFFAOYSA-N 339.189 1.245 30 40 EDEB O=c1[nH]cnc2[nH]c(N/N=C/c3ccc(Br)cc3)nc12 16401317 MURQUHBOWPKWQS-FZSIALSZSA-N 333.149 1.855 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 17028112 HDBKPAFJMFGCBZ-RNJZADNYSA-N 338.454 1.346 30 40 EDEB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)/N=C1/NCCS1 57499296 VVEUUBHMYIWCMX-UHFFFAOYSA-N 335.473 1.928 30 40 EDEB CCOC(=O)[C@@]1(C#N)[C@@H](c2ccco2)C(OC)(OC)C1(OC)OC 340812 VZAWRSFSFUMBCY-TZMCWYRMSA-N 339.344 1.428 30 40 EDEB C=CCNC(=O)CN(CC(N)=O)Cc1ccc(-c2ccccc2)cc1 53642236 AYXZRNBJLCWPSQ-UHFFFAOYSA-N 337.423 1.943 30 40 EDEB CCOC(=O)CCNC(=O)c1ccc(-n2ncc(C#N)c2N)cc1 58442156 QYTWCHFMWDKHFL-UHFFFAOYSA-N 327.344 1.009 30 40 EDEB N#Cc1cn(CCCN2CCN(c3ccccc3)CC2)c(=O)nc1O 48229384 CPGAUYYBCRANQG-UHFFFAOYSA-N 339.399 1.033 30 40 EDEB C=CCN(C(=O)c1ccc(N(C)C)c(F)c1)[C@@H]1CCS(=O)(=O)C1 65499818 BLCZJAKPSIPDQA-CYBMUJFWSA-N 340.420 1.707 30 40 EDEB Cc1nc(C)n(C[C@@H]2CN(Cc3ccc(C#N)cc3F)CCO2)n1 72253469 RAVNXJYIKOHMPY-INIZCTEOSA-N 329.379 1.807 30 40 EDEB C=CCNC(=O)N1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1 79035966 JYOKLPDGDVZDFB-UHFFFAOYSA-N 343.371 1.170 30 40 EDEB C#Cc1cccc(NC(=O)C(=O)NC[C@@H](CCO)c2ccccc2)c1 77914480 JONYSIRLAFLRGN-QGZVFWFLSA-N 336.391 1.889 30 40 EDEB Cc1nccc(N=C(O)N2CCC[C@H](Cn3nc(C)nc3C)C2)n1 330130419 PACCICCKYZIFNV-AWEZNQCLSA-N 329.408 1.951 30 40 EDEB Cn1cc(CN2CC[C@@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)cn1 96047665 ZAESRVZPIHWFDO-FUHWJXTLSA-N 338.415 1.532 30 40 EDEB CC1(C)[C@@H](NC(=O)CNc2ccc(C#N)cc2)C[C@H]1N1CCOCC1 585126530 BJIICXOKIODWIF-DLBZAZTESA-N 342.443 1.586 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)c1ccco1 106519935 GDODUAGOWIOXPZ-NVGCLXPQSA-N 349.387 1.384 30 40 EDEB CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 100623040 ULDAPNVYSDTSFM-JZAWBGDQSA-N 334.453 1.334 30 40 EDEB Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1ncc(C#N)c(N)n1 22031966 KHNALANWTSOPBG-UHFFFAOYSA-N 344.356 1.878 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NCCc1nnc2ccccn12 11545975 USJDMVVNAQWRBK-ZDUSSCGKSA-N 335.367 1.727 30 40 EDEB CC(=O)[C@@H]1[C@@H](c2ccc(C#N)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 11859548 SEXUTSYPLWBXMO-WZRBSPASSA-N 327.262 1.368 30 40 EDEB N#Cc1cccnc1NCCNC(=O)N1CCC[C@@H](N2CCCC2)C1 48301518 CLJQMLZSOANVHG-MRXNPFEDSA-N 342.447 1.635 30 40 EDEB CCn1ccnc1CN1CCN(c2nnc(C)c(C)c2C#N)C[C@@H]1C 72276323 SHOYXMCVZOHZJD-ZDUSSCGKSA-N 339.447 1.892 30 40 EDEB CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)c1cccc(C#N)c1 69560555 XJWUOUCICVJWAT-MRXNPFEDSA-N 328.416 1.231 30 40 EDEB C[C@@H](O)CN1CCC(CN(C)C(=O)COc2ccccc2C#N)CC1 89895920 VBVVEFLFRPSMHO-OAHLLOKOSA-N 345.443 1.488 30 40 EDEB CCN1CC[C@@H](N(C)C(=O)CNC(=O)c2ccc(C#N)cc2)[C@@H](C)C1 195566741 RXNNBFMHXIGUNA-WMLDXEAASA-N 342.443 1.477 30 40 EDEB N#Cc1ccc(OC[C@@H](O)CN2CCC[C@@H]2Cn2cccn2)cc1 69921726 NLAONORJMWYARJ-SJORKVTESA-N 326.400 1.659 30 40 EDEB COCCN1C[C@]2(COCCN(Cc3ccc(C#N)cc3)C2)CC1=O 585104445 NGMAQPVGKMTAJZ-IBGZPJMESA-N 343.427 1.256 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCC(NC(=O)NC2CCCCC2)CC1 55028627 KVFFSSAYKNQBJH-CQSZACIVSA-N 336.480 1.773 30 40 EDEB N#Cc1cncc(S(=O)(=O)N2CCCC[C@@H]2CCCC(=O)O)c1 594675564 UKJMHRORVMHUJV-CYBMUJFWSA-N 337.401 1.751 30 40 EDEB Cc1nc(N2CCCC2)cc(N2CCN(c3ncccc3C#N)CC2)n1 1888843866 OBVGJKUQZWAWSH-UHFFFAOYSA-N 349.442 1.979 30 40 EDEB COCCN1C(=O)CCC12CCN(C(=O)C1(C#N)CCCC1)CC2 1565547025 JJSTYJZTCSVDPV-UHFFFAOYSA-N 333.432 1.700 30 40 EDEB CC1CCC(N(C)C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)CC1 31457684 FBYLLVLMSBHCGE-UHFFFAOYSA-N 344.415 1.254 30 40 EDEB CC1(C)Cc2c(sc3[nH]c(-n4ncc(C#N)c4N)nc(=O)c23)CO1 9312216 FXINLZSOYMUPEC-UHFFFAOYSA-N 342.384 1.475 30 40 EDEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCN(c2nccs2)CC1 65621243 NQGHWTDYFFTTOU-AWEZNQCLSA-N 347.488 1.996 30 40 EDEB N#Cc1ccc(S(=O)(=O)N(CCC(N)=O)c2ccc(F)cc2)cc1 71795701 HRXYLKKETIOIHE-UHFFFAOYSA-N 347.371 1.768 30 40 EDEB Cc1oc(NC(=O)CN2CCCC[C@H]2Cn2cncn2)c(C#N)c1C 71876284 GMZNFGFFPLNFOU-AWEZNQCLSA-N 342.403 1.853 30 40 EDEB CN(CCC#N)C(=O)CN1CC[C@@H](NC(=O)Nc2ccc(F)cc2)C1 69418583 QDSZABUQKMERFP-OAHLLOKOSA-N 347.394 1.394 30 40 EDEB N#CCCn1c(=O)ccn(Cc2cccc(Br)c2)c1=O 95975413 PNIDISXZSXTBRN-UHFFFAOYSA-N 334.173 1.734 30 40 EDEB Cc1n[nH]c([C@@H]2CN(C(=O)COc3ccc(CC#N)cc3)CCO2)n1 76045738 PEOWAFJZKUIQOK-HNNXBMFYSA-N 341.371 1.158 30 40 EDEB CS[C@H]1C(C(=O)C(C)C)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1 62716410 XZMNIOKWQYZRGA-HWPZZCPQSA-N 341.429 1.693 30 40 EDEB C=CCNC(=O)NCc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 63306806 VMNQRPHWIPWWLH-ZIAGYGMSSA-N 331.416 1.921 30 40 EDEB N#Cc1ccc(CN2CC[C@@H](NC(=O)NCc3ccco3)C2=O)cc1 195580425 JYRRUWKQKXNCAX-MRXNPFEDSA-N 338.367 1.752 30 40 EDEB CC(C)(C)c1n[nH]c([C@H]2CN(CCn3cc(C#N)cn3)CCO2)n1 76049944 NBTAQMXLTOYMFB-CYBMUJFWSA-N 329.408 1.244 30 40 EDEB CCOC(=O)Cn1nc(C)cc1NC(=O)CNc1ccc(C#N)cc1 585126920 LEQQTSQEXMDYHQ-UHFFFAOYSA-N 341.371 1.677 30 40 EDEB C=C(C)CNC(=S)N1CCN(C(=S)NCC(=C)C)[C@H](C)C1 16609601 ZOKVLELDWWIIBV-CYBMUJFWSA-N 326.535 1.894 30 40 EDEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 5205284 HDNFJRNFMRLJAU-QVDVFPETSA-N 338.454 1.944 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCN(S(=O)(=O)C2CCCCC2)C1 225805095 UWJAEJDGCKAABR-GFCCVEGCSA-N 336.417 1.464 30 40 EDEB C=CCn1nnnc1S[C@H](C(=O)NCc1cccnc1)C(C)C 50248375 RPGNTMRTSDVCAX-ZDUSSCGKSA-N 332.433 1.687 30 40 EDEB Cc1oc(-c2nc(C#N)c(NC3CC3)o2)cc1S(=O)(=O)N(C)C 40283259 MUUZTWKSFPQOHC-UHFFFAOYSA-N 336.373 1.939 30 40 EDEB N#Cc1ccc(NC(=O)NC[C@]2(N3CCOCC3)CCSC2)cc1 31095243 DQJJMLBNKCNGKW-QGZVFWFLSA-N 346.456 1.888 30 40 EDEB N/C(=N/CCCCN1CCN(c2ccccc2)CC1)N1CCOCC1 104170689 UTCQUACGKCJNEV-UHFFFAOYSA-N 345.491 1.236 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1 77685 MZOLDEHBXPEMDT-QGZVFWFLSA-N 344.411 1.693 30 40 EDEB N#Cc1cc2c(n(NS(=O)(=O)c3ccccc3)c1=O)CCCCC2 1652318 QGPXDLBEMFNPNR-UHFFFAOYSA-N 343.408 1.921 30 40 EDEB Cc1ccnc2nc(C(=O)OCC(=O)Nc3cccc(C#N)c3)nn12 3286672 XASNSPSHYKKVME-UHFFFAOYSA-N 336.311 1.100 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)NCCc3cccnc3)CC2)c1 26311687 DRPCWUZXKIRIOV-UHFFFAOYSA-N 336.399 1.423 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1csc(CNC(=O)OC(C)(C)C)n1 102758166 ZKVDVSXFYCUEJH-QMMMGPOBSA-N 338.389 1.236 30 40 EDEB Cc1nnc(CN2CCN(c3oc(C4CC4)nc3C#N)CC2)n1C 58313607 DAMWEXHFQVDLAP-UHFFFAOYSA-N 327.392 1.183 30 40 EDEB C=CCNC(=S)N/N=C/c1c(O)c2ccccc2n(CC)c1=O 101513915 LEORKQYMYAEVMR-VCHYOVAHSA-N 330.413 1.711 30 40 EDEB CCc1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5196154 HARUPKVEIJCNCL-PSVJWRSCSA-N 338.454 1.870 30 40 EDEB C#CCN1CCN(C(=O)NCc2ccc(C(=O)NC3CC3)cc2)CC1 96485512 PYIBMZFBHOLHFO-UHFFFAOYSA-N 340.427 1.039 30 40 EDEB N#Cc1cccnc1SCC(=O)N1CCN(c2ccccn2)CC1 7052424 PGNKMJVEDOORKJ-UHFFFAOYSA-N 339.424 1.789 30 40 EDEB C[C@H]1CN(C2CCN(C(=O)COc3ccc(C#N)cc3)CC2)CCO1 71821655 DZWHLTOECCTPRB-HNNXBMFYSA-N 343.427 1.649 30 40 EDEB N#Cc1ccc(CNC[C@H](O)COc2ccc3c(c2)OCO3)cc1 67975916 RCZSKIYGXGINHR-HNNXBMFYSA-N 326.352 1.816 30 40 EDEB Cn1cc(C#N)cc1C(=O)N[C@H]1CCN(c2ccccc2F)C1=O 81536673 ONKJIWRDQXJHFX-ZDUSSCGKSA-N 326.331 1.571 30 40 EDEB CN(C)CCCN(CCCN(C)C)C(=O)COc1cccc(C#N)c1 69700697 XJCIEXHBFNZSTF-UHFFFAOYSA-N 346.475 1.669 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCc2ccccc2[C@H]1C(N)=O 69870575 OGVPYMRECAJKRV-UGSOOPFHSA-N 349.390 1.937 30 40 EDEB COCCCn1c(=C(C#N)C#N)s/c(=C\c2ccc(C)cc2)c1=O 96793345 HRIVCEYHZDOMDB-YBEGLDIGSA-N 339.420 1.281 30 40 EDEB C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CC)cc1 79285938 FXEXYXDTCHEZIA-AWEZNQCLSA-N 343.470 1.613 30 40 EDEB CCN(CC#N)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 48353996 PEZUGXIRLATAEA-UHFFFAOYSA-N 329.765 1.205 30 40 EDEB CCCCNC(=O)CN1CCN(c2cc(C#N)ccc2[N+](=O)[O-])CC1 584908666 DCEFOANVZSZBPT-UHFFFAOYSA-N 345.403 1.505 30 40 EDEB C[C@H](NC(=O)c1ccc(C#N)cn1)C1(N2CCOCC2)CCCC1 96449725 WJBZLHGBOQYIIV-AWEZNQCLSA-N 328.416 1.717 30 40 EDEB N#Cc1nccn1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1 97053560 KHURFWWMQMSHEF-ZDUSSCGKSA-N 340.412 1.225 30 40 EDEB C=CCN1CCN(Cc2nnnn2Cc2ccc(OC)cc2)CC1 19556190 WYYTUQSNWGNBMM-UHFFFAOYSA-N 328.420 1.034 30 40 EDEB Cn1cnc2ncnc(N3C[C@@H]4CN(c5ncccc5C#N)C[C@H]4C3)c21 2086865423 VNQKFNYAFCEEHH-KBPBESRZSA-N 346.398 1.203 30 40 EDEB CCOc1ccc([C@@H]2[C@]3(C#N)C(N)=N[C@]4(OC[C@H](C)O4)[C@]23C#N)cc1 103027853 VNKUUOCXADILGN-GEKJRJMOSA-N 338.367 1.662 30 40 EDEB C#CC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H](O)C2 4026085 JQICIHDXPAIITB-MAEFDGDISA-N 344.431 1.050 30 40 EDEB C/C(CC(=O)Nc1ccccc1Br)=N\NC(N)=S 4592913 QMKQULRTXLJJOF-VIZOYTHASA-N 329.223 1.987 30 40 EDEB COc1ccc(NC(=O)[C@H](C)O/N=C(\N)[C@@H](C)OC)cc1Cl 75092374 XFMLDQHXEQPYRT-BDAKNGLRSA-N 329.784 1.999 30 40 EDEB N#Cc1ccc(OCC(=O)N2CCN(C(=O)C3CC3)CC2)c(Cl)c1 53611721 NZWZGRRJWQAHOP-UHFFFAOYSA-N 347.802 1.671 30 40 EDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)C42CC2)ccc1O 100490347 JYEFOZOXRGFOIL-LVQCIOKUSA-N 338.363 1.932 30 40 EDEB C/C(=C\C(=O)NCCN/C(O)=C1/N=CC=CC1=O)c1ccccc1 102760178 SBHDTLRYNWNZSC-OCWNOYASSA-N 325.368 1.733 30 40 EDEB NC(=O)COc1ccc(/C(O)=N/S(=O)(=O)C2CCCCC2)cc1 58070894 QYMNAYMCBKMJTI-UHFFFAOYSA-N 340.401 1.518 30 40 EDEB C/N=C(\N[C@H]1C[C@@H]1C)N[C@@H]1CCN(c2cc(OC)cc(OC)c2)C1 83521515 LINGYXGRWUMELL-AHIWAGSCSA-N 332.448 1.856 30 40 EDEB C#CCNC(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 72274726 PYPGOZMHNWUJMJ-UHFFFAOYSA-N 331.685 1.834 30 40 EDEB CSCCCn1c(=C(C#N)C#N)s/c(=C\c2occc2C)c1=O 97010516 BKYFWQHGJUQVDY-ZSOIEALJSA-N 345.449 1.591 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1 222251890 LXYMPVBGLASBCK-HAPFOCLFSA-N 337.335 1.982 30 40 EDEB O/C(COc1cccc(-n2cnnc2)c1)=N\c1nc(C2CC2)n[nH]1 95480896 XILJAKFOGBNEON-UHFFFAOYSA-N 325.332 1.930 30 40 EDEB O=S1(=O)C[C@H](/N=C/c2ccncc2)[C@@H](/N=C/c2ccncc2)C1 5906255 AUBUBYMYICUUMS-BQHQRIBUSA-N 328.397 1.180 30 40 EDEB O=C1c2ccccc2C(=O)N1/N=C/C=N/N1C(=O)c2ccccc2C1=O 3077497 HSDGOMBAZHLHNV-LQGKIZFRSA-N 346.302 1.550 30 40 EDEB Cc1cccn2c(=O)c3cc(C#N)c(=N)n(Cc4cccnc4)c3nc12 92555 NXBWTYVXENDGRJ-UHFFFAOYSA-N 342.362 1.752 30 40 EDEB N#CCNC(=O)CC[C@@H](Cc1ccc(Cl)cc1)C(=O)NCC#N 75138011 RLWUXPZUIRIBGY-ZDUSSCGKSA-N 332.791 1.558 30 40 EDEB CCNS(=O)(=O)c1ccc(C)c(C(=O)N(CC)C[C@@H](C)C#N)c1 58324035 JMEKDOVLLMBKOC-LBPRGKRZSA-N 337.445 1.915 30 40 EDEB CCOc1ccc(CSCC/N=C(/N)NC(=N)N)cc1Cl 2280161 SEIJOEURDIMHHB-UHFFFAOYSA-N 329.857 1.770 30 40 EDEB N#Cc1ccc(OCC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1 3319601 DAOQJDSPIVHKEO-UHFFFAOYSA-N 337.379 1.991 30 40 EDEB C[C@H](C#N)S(=O)(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 95454493 RJPVDCXOQOVJAF-IUODEOHRSA-N 341.408 1.030 30 40 EDEB N#Cc1ccc(CNCCCN2CCN(c3ncccn3)CC2)cc1 48711151 AMGAFVWLBNKHFZ-UHFFFAOYSA-N 336.443 1.650 30 40 EDEB C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F 13512627 FAALWTRBNWNPLF-UHFFFAOYSA-N 343.362 1.219 30 40 EDEB C=C(Br)CN1CCC(NC(=O)C2CCOCC2)CC1 71886739 VVQUFGLCLASBOV-UHFFFAOYSA-N 331.254 1.902 30 40 EDEB Cc1oc(NC(=O)CN2CCO[C@@H](Cn3cccn3)C2)c(C#N)c1C 69387085 AIZKNRRKSIZZAE-CQSZACIVSA-N 343.387 1.304 30 40 EDEB C=CCSCC(=O)NC[C@@](C)(COC)NC(=O)CSCC=C 72283934 DZKTUKGARIWUEJ-HNNXBMFYSA-N 346.518 1.462 30 40 EDEB N/C(=N/Cc1ccnc(OCc2ccccc2)c1)N1CCOCC1 95948321 SOMSDTCUINAFCU-UHFFFAOYSA-N 326.400 1.808 30 40 EDEB Cc1cc(C(=O)NCC2CCN(c3ncccc3C#N)CC2)no1 70929017 CHZXHGLLOOPQFC-UHFFFAOYSA-N 325.372 1.896 30 40 EDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 251235583 RREDZGKKYHEPHL-DUTUXLENSA-N 342.486 1.682 30 40 EDEB C#CCCC1(CCC(=O)N2[C@H](C)CC[C@@H]3O[C@@H](C(=O)O)C[C@H]32)N=N1 1616032005 QIIRFEUMRYFFER-YIYPIFLZSA-N 333.388 1.964 30 40 EDEB Cc1nnc(N2CCN(C(=O)c3cccs3)CC2)c(C#N)c1C 29525506 RCSGWJTZUXNMPJ-UHFFFAOYSA-N 327.413 1.989 30 40 EDEB O=C(O)C[C@H]1SC(N/N=C\C=C\c2ccccc2[N+](=O)[O-])=NC1=O 15974061 VHRFBVZBESDMRI-RDDGQXLXSA-N 348.340 1.656 30 40 EDEB C[C@@H]1CC(=O)C2=C(CC[C@]3(O)[C@H](O)c4c(O)cccc4C(=O)[C@@]23O)C1 253390313 UTAIBCIOWTVUDJ-INHRWUFMSA-N 344.363 1.174 30 40 EDEB biogenic,in-vitro C[C@@](O)(CNC(=O)C(=O)Nc1ccccc1C#N)Cc1ccsc1 618255133 MCSFHRQWDHQQCP-KRWDZBQOSA-N 343.408 1.668 30 40 EDEB N#C[C@H](C(=O)NC1CCCC1)C(=O)[C@H]1CSCN1C(=O)C1CCC1 101441692 VVGPANWFFIVKTD-UONOGXRCSA-N 349.456 1.456 30 40 EDEB CNC(=O)c1nc[nH]c1/N=N/N(C)/N=C/c1ccc([N+](=O)[O-])cc1 1414308 WMQDOBQKFIGWPN-OEKJEKHESA-N 330.308 1.642 30 40 EDEB N#Cc1nc(N)n(CC(=O)Nc2nc(-c3ccco3)cs2)c1C#N 95990821 WTUKBLXDPLUSNN-UHFFFAOYSA-N 339.340 1.564 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(Cc2ccn(-c3ccccc3)n2)c1 58328132 WCGSOSXLWZPVAI-UHFFFAOYSA-N 334.335 1.741 30 40 EDEB N#Cc1nc(NC(=O)CCCn2nnc(-c3ccccc3)n2)[nH]c1C#N 58407358 XFBINRIMNCDGNS-UHFFFAOYSA-N 347.342 1.225 30 40 EDEB C=CCn1c(N/N=C/c2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C 4170003 FMJYYMJNJXXVBY-VCHYOVAHSA-N 338.371 1.364 30 40 EDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@@]12C#N 4427565 HWKYPXMEMPTAHC-XIRDDKMYSA-N 337.383 1.572 30 40 EDEB CN(C)C[C@H](Cc1ccccc1)NC[C@@H]1CNc2c(C#N)cnn2C1 65593692 DSCDCTBJPSLAFE-AEFFLSMTSA-N 338.459 1.559 30 40 EDEB C#Cc1cccc(N(CC)C(=O)CS[C@@H]2CCS(=O)(=O)C2)c1 69537989 LSMWGAAKFXAFBP-OAHLLOKOSA-N 337.466 1.941 30 40 EDEB CCc1nn(CCC(=O)Nc2cc(C)on2)c(=O)c(C#N)c1CC 69624418 VLVZPUXANSLUAQ-UHFFFAOYSA-N 329.360 1.565 30 40 EDEB Cc1cc(CN(c2cn[nH]c2)S(=O)(=O)c2cccc(C#N)c2)on1 72293919 YHMXBNNWRGAFAS-UHFFFAOYSA-N 343.368 1.973 30 40 EDEB COC(=O)[C@@H]1CN(Cc2ccc(C#N)cc2Br)CCO1 97047135 CEFAUVBZLWKRBP-ZDUSSCGKSA-N 339.189 1.695 30 40 EDEB C=CCN(Cc1nc(N)c2ccccc2n1)[C@H]1CCS(=O)(=O)C1 96008415 HQNKTHKPZGIDFL-LBPRGKRZSA-N 332.429 1.387 30 40 EDEB C=CCC(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)CCO3)CC1 521394137 VBDZTEJGINTCMY-FNORWQNLSA-N 326.396 1.882 30 40 EDEB CN(CC#Cc1ccc(C(F)(F)F)cc1)CC(=O)N1CCOCC1 96449209 YHILHNFHXONASA-UHFFFAOYSA-N 340.345 1.848 30 40 EDEB C=CCNS(=O)(=O)c1cccc(C(=O)N2CCc3nc[nH]c3C2)c1 585085796 KHTQZPJUFGDXGM-UHFFFAOYSA-N 346.412 1.073 30 40 EDEB C[C@H]1CN(C(=O)N[C@H]2COc3ccccc3C2)C[C@@H](C)N1CC#N 585137489 BEMOILCJNCZXOG-IJEWVQPXSA-N 328.416 1.618 30 40 EDEB CCCCCC(=O)[C@@H](C)[C@@]1(C(=O)OC)N=C(S)NC(=O)[C@H]1C#N 5782375 ZLKVEZCMPBTERN-IQMDTDKHSA-N 339.417 1.239 30 40 EDEB CCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@@H](O)[C@H]1O 38140829 LWZFANDGMFTDAV-ATLSCFEFSA-N 346.464 1.932 30 40 EDEB endogenous,in-man C=CCn1c(SCC(=O)N[C@@H](C)CC)nc2ncccc2c1=O 31614942 NCXQCFKXCPUSEX-NSHDSACASA-N 332.429 1.984 30 40 EDEB CC(C)(C)NS(=O)(=O)c1ccc(N/N=C/c2ccccn2)nc1 40505638 NKRKNQRCKKMAPH-VCHYOVAHSA-N 333.417 1.999 30 40 EDEB N#Cc1ccnc(N2CCN(c3cc(=O)n4ccccc4n3)CC2)c1 24202482 ZHLPRAOVHXQYOG-UHFFFAOYSA-N 332.367 1.288 30 40 EDEB CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 100623039 ULDAPNVYSDTSFM-BIVLZKPYSA-N 334.453 1.334 30 40 EDEB C[C@H]1CN(c2nccnc2C#N)CCN1Cc1nccn1C(F)F 176374611 SZVCKMMJRMRWAI-NSHDSACASA-N 333.346 1.651 30 40 EDEB C[C@H](C#N)OC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 25169680 JRUXMPKMUXLRKE-NEPJUHHUSA-N 340.376 1.682 30 40 EDEB N#Cc1ccc(OCC(=O)Nc2ccnn2C[C@H]2CCOC2)cc1 58016286 FTEBWZLTTOFXAP-CQSZACIVSA-N 326.356 1.809 30 40 EDEB CN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(F)cc1 8114868 GVMWYHDMRZTNGL-UHFFFAOYSA-N 347.371 1.957 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(\C)Nc2ccc(N(C)C)cc2)C1=O 18206398 ZEVBUWAAEZLNGI-KAMYIIQDSA-N 328.372 1.703 30 40 EDEB C/N=C(/NCCOc1cccc(OC)c1)NCCc1ccccn1 72283450 ILACRCDQAZVNAP-UHFFFAOYSA-N 328.416 1.877 30 40 EDEB N#CC1(NC(=O)CN2CCO[C@@H](c3nccs3)C2)CCCCC1 97203739 SNFKGMGPXXMVFV-CYBMUJFWSA-N 334.445 1.859 30 40 EDEB COC(=O)c1ccccc1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O 409412054 QOKDWBXLJQPDGP-UHFFFAOYSA-N 339.351 1.762 30 40 EDEB CCNC(=S)N/N=C/c1cc(OC)c(O)cc1Br 409371639 FSFVGYTWFQCCHN-MKMNVTDBSA-N 332.223 1.981 30 40 EDEB CCNC(=O)/N=C(\NCCc1c[nH]cn1)Nc1nc(C)cc(C)n1 35494453 TXXFSURTOYQTKX-UHFFFAOYSA-N 330.396 1.146 30 40 EDEB COC1=CC(=O)C([C@@]2(OC(C)C)OC(=O)C(Cl)=C2Cl)=CC1=O 73316957 KHMSDJNYLCWUQD-CQSZACIVSA-N 347.150 1.962 30 40 EDEB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225803065 YUIXXGQILWXROF-CYBMUJFWSA-N 340.387 1.301 30 40 EDEB C=CCNC(=O)C1CCN(C(=O)c2c(OC)cccc2OC)CC1 243792124 QLJFJSKQMPYOGX-UHFFFAOYSA-N 332.400 1.858 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CC[C@H](Oc3nccs3)C2)cc1 244950840 FNSPUQRRKSZJTQ-LBPRGKRZSA-N 335.410 1.857 30 40 EDEB C=CCn1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c2ccccc21 4934990 OSUQNSYDDWBRTE-MDWZMJQESA-N 325.324 1.805 30 40 EDEB C#CCOc1c(Cl)cc([C@@H]2CC(=O)Nc3ncnn32)cc1OC 6627793 GECSIJAIKJXRCZ-NSHDSACASA-N 332.747 1.884 30 40 EDEB CC[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(C#N)c1 8300462 JYLVCDOJXCPWSG-HRCADAONSA-N 333.457 1.957 30 40 EDEB biogenic,in-vitro Cn1cc(C(=O)NC2CCN(c3cccc(F)c3C#N)CC2)cn1 52355185 HTYYTMVMOLZIFW-UHFFFAOYSA-N 327.363 1.830 30 40 EDEB N#C[C@@H]1CN(c2ncc([N+](=O)[O-])c(N)n2)CCN1Cc1ccccc1 106912168 SUECJOIBHJGSHG-CYBMUJFWSA-N 339.359 1.181 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@@H]2CCC[C@H]21 56193709 HIVIAMLWERIWGH-HZPDHXFCSA-N 329.400 1.576 30 40 EDEB CNc1cc(N2CCC[C@@H]2CNc2nnc(C)c(C)c2C#N)ncn1 75128520 VDHLEORCUMTGMA-CYBMUJFWSA-N 338.419 1.878 30 40 EDEB CCN(C[C@H](C)C#N)C(=O)CN1CCN(C)C[C@@H]1c1ccccc1 95977237 WIRVVYPFMWAPBO-SJLPKXTDSA-N 328.460 1.983 30 40 EDEB CC(C)(C)OC(=O)N1CCC[C@](O)(C2(C(=O)NCC#N)CCC2)C1 1521024498 QBSFUKKQXFTCKC-QGZVFWFLSA-N 337.420 1.558 30 40 EDEB N#Cc1cc2c([nH]c1=O)CCN(C(=O)Cn1ccc3ccccc31)C2 225682680 MIPZQTNGRPXTIF-UHFFFAOYSA-N 332.363 1.786 30 40 EDEB CN(C[C@H](O)CN1CCOCC1)c1cc(C#N)ccc1C(F)(F)F 97096842 VKASPHQNOMHSSR-ZDUSSCGKSA-N 343.349 1.706 30 40 EDEB C[C@@H]1CCCN(/C(N)=N/CCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)C1 230460155 SDQQMDMQBZHUEV-YXMSTPNBSA-N 344.459 1.230 30 40 EDEB NC(=S)N/N=C/c1sc(=O)[nH]c1-[n+]1ccc2ccccc2c1 8382139 YIJYFVJYPNWYEG-UHFFFAOYSA-O 330.418 1.033 30 40 EDEB Cc1ccc([C@H]2[C@@H]3CN(C)CC=C3C(C(=O)O)=C(N)C2(C#N)C#N)o1 1084455 WLFYZSBOWZJHBB-IUODEOHRSA-N 338.367 1.504 30 40 EDEB C[C@@H](C1CC1)N(C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)C1CC1 53797718 SASLZDADTZBFMS-NSHDSACASA-N 342.399 1.006 30 40 EDEB Cc1nnc(N2CCC[C@H](C(=O)N3CCOCC3)C2)c(C#N)c1C 29444557 PJLJAOHELPHFPT-AWEZNQCLSA-N 329.404 1.040 30 40 EDEB C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ncccc2O)cc1 32845114 VGSWHOKSYPPBSS-UHFFFAOYSA-N 333.369 1.504 30 40 EDEB N#Cc1c2n(c(=O)n(CCOc3ccc(Cl)cc3)c1=O)CCC2 7861808 JIYXYJLGIPSSNA-UHFFFAOYSA-N 331.759 1.560 30 40 EDEB C/N=C1\S[C@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C(=O)N1C 102958559 NETMZQYCOKUZPI-PHIZWAGYSA-N 336.373 1.791 30 40 EDEB C=CCNC(=O)Cn1c(-c2cccc(Br)c2)noc1=O 58202765 CSSJPBWSPCNUIC-UHFFFAOYSA-N 338.161 1.568 30 40 EDEB Cc1cc(NC(=O)CN2CC[C@H](CNc3ccc(C#N)cn3)C2)on1 65474175 FDXKTDFLZVBAOF-CQSZACIVSA-N 340.387 1.622 30 40 EDEB CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)NCC(F)(F)F 5404001 VMEIAVQAQOWUBZ-WCIBSUBMSA-N 338.351 1.697 30 40 EDEB COc1ccc(CC(=O)OCC(=O)NC2(C#N)CCCC2)cc1OC 5666825 PCCRRKZSRJGNQM-UHFFFAOYSA-N 346.383 1.742 30 40 EDEB C=C(Br)CN1CCN(CCNC(=O)C2CCC2)CC1 71915932 QGNHRZDABBAVAK-UHFFFAOYSA-N 330.270 1.429 30 40 EDEB CC(=O)c1cccc(NC(=O)[C@@H](C)O/N=C(/N)[C@@H](C)n2ccnc2)c1 72286201 KFUVYNUVFNXEKW-DGCLKSJQSA-N 343.387 1.963 30 40 EDEB CCN(CCC#N)S(=O)(=O)c1cnc2c(Cl)c(C)nn2c1 89969183 KRIALGUMEGQPIJ-UHFFFAOYSA-N 327.797 1.615 30 40 EDEB C#CCN(C(=O)c1ccc(F)c(Cl)c1F)[C@H]1CCS(=O)(=O)C1 97137545 LNGBKWUZYYVCTB-VIFPVBQESA-N 347.770 1.881 30 40 EDEB CC1=NN(c2ccccc2)C(=O)/C1=N/N=C1\C=CC([N+](=O)[O-])=CC1=O 31474940 RYVJXSJFOIWOET-YUIMGRLZSA-N 337.295 1.506 30 40 EDEB N#CCC[C@H](C#N)CN1CCc2ncnc(N3CCOCC3)c2C1 97200429 PUCXNDNAZHFPNF-CQSZACIVSA-N 326.404 1.115 30 40 EDEB C=CCOC[C@@H]1CN(S(=O)(=O)c2ccccc2)Cc2ccnn2C1 96189031 WVIRGPXCPHTIQV-OAHLLOKOSA-N 347.440 1.906 30 40 EDEB N#CC1(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)CCCCC1 7047809 MHOXJNRAGGDJQO-UHFFFAOYSA-N 332.404 1.584 30 40 EDEB Cn1cc(N2C[C@]3(CCN(C(=O)C4(C#N)CCCC4)C3)CC2=O)cn1 1615067651 LDSROUPPEUPQKA-QGZVFWFLSA-N 341.415 1.459 30 40 EDEB C=C(C)Cn1c(=O)c2c(nc3n(CC(=C)C)c(C)cn23)n(C)c1=O 5251964 OXQSVGIFDPZTSC-UHFFFAOYSA-N 327.388 1.610 30 40 EDEB O=c1[nH]c(O)c(/C=N/c2ccccc2O)c(=O)n1-c1ccc(F)cc1 101649144 LHQFETYZXSTVBX-DJKKODMXSA-N 341.298 1.827 30 40 EDEB CCOC(=O)[C@@H]1CCCN(c2nc(N)c(C#N)c(CC#N)c2C#N)C1 25392883 ZXOHWMBGZKCRIU-LLVKDONJSA-N 338.371 1.253 30 40 EDEB N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCC(CO)CC1 58202444 JQTPSRPVXZEMOG-UHFFFAOYSA-N 339.399 1.387 30 40 EDEB COc1cccc(S(=O)(=O)CCn2nc(C)c(C)c(C#N)c2=O)c1 58292987 XQZMQBBRQOZMOI-UHFFFAOYSA-N 347.396 1.214 30 40 EDEB CN(C)C1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1 58560760 JGKDVRBALCWAQC-UHFFFAOYSA-N 327.837 1.926 30 40 EDEB C[C@@H](O)C(=O)N1CCN(c2ccc(Br)cc2C#N)CC1 96008550 LYPBNRAAUFXFNZ-SNVBAGLBSA-N 338.205 1.350 30 40 EDEB COc1ccc(NC(=O)CN(C)CC(=O)NC2(C#N)CCCC2)cc1 8093054 QAJKKICYZUEVKR-UHFFFAOYSA-N 344.415 1.518 30 40 EDEB COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)NC(C)C)S2)cc1 16786976 PYLYYGQXLVNYRT-LFMVTYOGSA-N 348.428 1.531 30 40 EDEB N#Cc1c(NC=C2C(=O)NC(=S)NC2=O)sc2c1CCCCC2 9358155 YBFJDXJWYVBGAS-UHFFFAOYSA-N 346.437 1.715 30 40 EDEB C#CCN1CCC(C(=O)N[C@H](C#N)c2cccc(OC)c2OC)CC1 71847782 PCKJIMOZFNXQAQ-MRXNPFEDSA-N 341.411 1.730 30 40 EDEB C#CCNC(=O)C[C@@H]1C(=O)N(c2cccc(Br)c2)N=C1C 71921960 VBKQGTQYROUKOG-ZDUSSCGKSA-N 348.200 1.927 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@@H](C)c2ccncc2)CC1 97032947 CQWCWCQFVROPMF-WMZOPIPTSA-N 343.475 1.767 30 40 EDEB C=CCN/C(=N\CCN1CCOCC1)NCc1cccc(OC)c1 73373583 FPTAWFUSMGQDGL-UHFFFAOYSA-N 332.448 1.249 30 40 EDEB C#CCOc1ccc(C(=O)N2CCN(c3nc(C)ns3)CC2)cc1 74022149 GWCDMAIATSOUDB-UHFFFAOYSA-N 342.424 1.821 30 40 EDEB Cn1ncc2c(N3CC[C@H](CNc4ccc(C#N)cn4)C3)ncnc21 65464688 IQHDOFPKBKAHPM-CYBMUJFWSA-N 334.387 1.568 30 40 EDEB O=[N+]([O-])c1cccc(C=NNc2ncc(F)c(N3CCOCC3)n2)c1 408728918 ANTHMMZAFCDLEB-UHFFFAOYSA-N 346.322 1.807 30 40 EDEB Cc1cc(C)c(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1C 91690404 MMBSMMCTYABSHE-UHFFFAOYSA-N 349.394 1.678 30 40 EDEB C[C@@H](OC(=O)CN1CCCCCC1=O)C(=O)Nc1ccc(C#N)cc1 5539926 ACXJDAWVGLYORE-CYBMUJFWSA-N 343.383 1.831 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCC(N(C)S(=O)(=O)C3CC3)CC2)n1 2087139263 SNJUQTJMBQXGFD-UHFFFAOYSA-N 348.472 1.963 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1cn(Cc2cccc(Cl)c2)nc1C 101470543 WYMYGBSVPOTDMO-CYBMUJFWSA-N 330.775 1.962 30 40 EDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 101306591 HMZSVFPDKHORKE-YXEAAEFPSA-N 349.437 1.197 30 40 EDEB Cn1cnnc1SCc1ccc(C(=O)n2ncc(C#N)c2N)cc1 2622180 OKDRKIFSPRWEIF-UHFFFAOYSA-N 339.384 1.446 30 40 EDEB N#Cc1ccc(CN2CCN(CC(=O)N3CCCCC3)CC2)cc1 22783305 ZCKSSPSUXAIORK-UHFFFAOYSA-N 326.444 1.688 30 40 EDEB C[C@H](C#N)CN(C)C(=O)NCc1ccc(N2CCO[C@H](C)C2)nc1 106567186 GSWKBFTVBXYOJJ-ZIAGYGMSSA-N 331.420 1.608 30 40 EDEB Cc1cccc2c(=O)n(CC(=O)Nc3ccn(CCC#N)n3)cnc12 69970795 PFBSXWJAQSXSPG-UHFFFAOYSA-N 336.355 1.454 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)CC1CCN(C[C@H](C)O)CC1 106781191 KOORKBXQWMMEKA-MAUKXSAKSA-N 338.496 1.065 30 40 EDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCCS(C)(=O)=O 47696333 GAABAZDIAILJHS-UHFFFAOYSA-N 335.385 1.415 30 40 EDEB CCOC(=O)c1cnn(C)c1NC(=O)COc1ccc(C#N)cc1 10422604 CEQOMBSENVWBBR-UHFFFAOYSA-N 328.328 1.486 30 40 EDEB CN(CC(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 66396373 RTRLCKOWPPEGRL-AWEZNQCLSA-N 337.445 1.556 30 40 EDEB CCc1nc2n(n1)C[C@H](NCC(=O)Nc1oc(C)c(C)c1C#N)CC2 69661112 LNLIHGJXNZHFFG-GFCCVEGCSA-N 342.403 1.465 30 40 EDEB C=CCO[C@H](C)C(=O)N1CCCN(Cc2ncc(Cl)n2C)CC1 69706971 PIEGFBCKWZBMID-CYBMUJFWSA-N 340.855 1.699 30 40 EDEB CN(C)[C@@H]1CCCN(C(=O)NCCNc2cccc(F)c2C#N)C1 72274224 VIDNYCDVFSRERT-CYBMUJFWSA-N 333.411 1.845 30 40 EDEB Cc1n[nH]c([C@H]2CN(C(=O)[C@H](C)Oc3ccc(C#N)cc3)CCO2)n1 76045350 JHCVZKSDUJCNRD-XHDPSFHLSA-N 341.371 1.352 30 40 EDEB Cc1cc(C)n(C[C@@H](C)NC(=O)C#Cc2ccc3c(c2)OCO3)n1 95416716 JPHLAGUSYWKPTR-CYBMUJFWSA-N 325.368 1.785 30 40 EDEB C=CCS(=O)(=O)/N=C(\O)[C@@H]1CCC(=O)N1Cc1ccc(C)cc1 89288100 MWTXDTPQDIESIN-AWEZNQCLSA-N 336.413 1.958 30 40 EDEB N#Cc1cc2c(nc1SCC(=O)N1CCC[C@@H]1C(=O)O)CCC2 8783397 YSRCAOXCAWKYHU-CYBMUJFWSA-N 331.397 1.610 30 40 EDEB biogenic CCOC(=O)C(=O)C1=Cc2c(cc3c(c2OC)OCO3)CCN1C 49543381 BFTZOOKIHAOTNQ-UHFFFAOYSA-N 333.340 1.385 30 40 EDEB biogenic N#Cc1nccnc1O[C@H]1CCN(C(=O)c2cc3ccccn3c2)C1 225801959 PJQJMBDTHUDCEE-HNNXBMFYSA-N 333.351 1.894 30 40 EDEB C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(Cc1cncn1C)C2 96229619 YIWFPTYJQYEZKJ-GOSISDBHSA-N 331.464 1.103 30 40 EDEB C=CCN1CC[C@H](N2CCC(CCN3C[C@H](C)O[C@@H](C)C3)CC2)C1=O 252552570 UWMXMDATIAGQML-LNLFQRSKSA-N 349.519 1.985 30 40 EDEB N#CC1(NC(=O)COCc2ccccc2)CCC2(CC1)OCCO2 70018997 YKDYTNFXWAMLRR-UHFFFAOYSA-N 330.384 1.899 30 40 EDEB N#CCc1ccc(CNC(=O)[C@H]2CC[C@H](C(=O)O)N2C2CC2)cc1 596010376 HVQJJQKVBHGKRZ-HZPDHXFCSA-N 327.384 1.449 30 40 EDEB C=CCNC(=O)CN1CC2(CCOCC2)Oc2ccccc2C1=O 12087071 XYIZHSKTUFSMOH-UHFFFAOYSA-N 330.384 1.373 30 40 EDEB CC[C@@](C)(CNS(=O)(=O)c1cccc(C#N)c1)N1CCOCC1 30425465 VDHIZWHFOKQLCV-INIZCTEOSA-N 337.445 1.337 30 40 EDEB COC[C@@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(-n2cccc2)cc1 103503025 GKRDNIQYSMORMJ-CZUORRHYSA-N 325.368 1.951 30 40 EDEB C=CCn1c(Oc2ccc(C#N)cc2)nc2c1c(=O)n(C)c(=O)n2C 1462449 VPPOGRRIQWWWIO-UHFFFAOYSA-N 337.339 1.284 30 40 EDEB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 12544330 PIEPZBGTNMKJIS-SNVBAGLBSA-N 344.375 1.739 30 40 EDEB N#Cc1ccsc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1 3296289 MEPMXLSZJPXZAH-UHFFFAOYSA-N 344.352 1.906 30 40 EDEB C=CCN(Cc1cccs1)C(=O)[C@H](C)N[C@@H]1CCc2ncnn2C1 69567513 YOGKWYVBOZGZCL-UONOGXRCSA-N 345.472 1.847 30 40 EDEB CC(C)c1nnc2n1CCN(C[C@H](O)COc1ccc(C#N)cc1)C2 72253020 LSFSVEBXRBBXCQ-HNNXBMFYSA-N 341.415 1.529 30 40 EDEB Cc1cccc(S(=O)(=O)N2CCC[C@@H](Cn3cncn3)C2)c1C#N 95994954 QISDYKZIPHSTFF-AWEZNQCLSA-N 345.428 1.559 30 40 EDEB COCc1cc(C)n(CN2C(=O)c3ccccc3C2=O)c(=O)c1C#N 408600173 WFTWVZSLQYCCLW-UHFFFAOYSA-N 337.335 1.429 30 40 EDEB CN1CCC[C@@H](CNC(=O)c2cc(C#N)cn2C)[C@@H]1c1cncn1C 583616263 JFBLNVSWPADYOI-WMLDXEAASA-N 340.431 1.443 30 40 EDEB C[C@H]1C[C@H]1C(=O)N1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 575404624 OJXOCSGGTKFOFX-RKOFLFEYSA-N 341.411 1.852 30 40 EDEB N#Cc1ccc(S(=O)(=O)NC[C@H](c2ccco2)n2cccn2)cc1 575612691 CBBHHNUMECETFY-OAHLLOKOSA-N 342.380 1.916 30 40 EDEB C=CCNC(=O)NC(=O)CN(Cc1ccccc1)C[C@@H](C)C(=O)OC 58193159 SEHJCBMQIWWDDQ-CQSZACIVSA-N 347.415 1.310 30 40 EDEB N#CCCN(CC(=O)N1CCN(c2ccccc2)CC1)CC1CC1 72308447 PNBNATSFUIWNOF-UHFFFAOYSA-N 326.444 1.961 30 40 EDEB N#Cc1cccc(CNC(=O)NC2CCN(c3ncccn3)CC2)c1 44954123 OPHYBWWIXQTLAH-UHFFFAOYSA-N 336.399 1.816 30 40 EDEB N/C(=N\OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccncc1 12285081 HNUISFBVYNZLLE-UHFFFAOYSA-N 331.244 1.375 30 40 EDEB COC(=O)[C@H]1C(=O)C2=C(CC1(C)C)N1CCn3cccc3[C@H]1CC2=O 4027487 BMFKTDSBSRSAPV-MLGOLLRUSA-N 342.395 1.860 30 40 EDEB biogenic CC(C)[C@@H](C#N)N1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2N)CC1 65501580 REEGDURURDIQTQ-CQSZACIVSA-N 349.366 1.622 30 40 EDEB CCn1c(N/N=C(/C)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 4816076 ZCVYMVYFPUBXAQ-ODLFYWEKSA-N 340.387 1.290 30 40 EDEB C=C(C)CN1CCC(NC(=O)NCCC(=O)N2CCCCC2)CC1 71879711 QMIGTNLTGFRONG-UHFFFAOYSA-N 336.480 1.729 30 40 EDEB Cn1c(N[C@H]2CCC[C@@H]2Oc2ccccc2)c(C#N)c(=O)n(C)c1=O 69698895 MEOXOELLHPVHQW-GJZGRUSLSA-N 340.383 1.368 30 40 EDEB Cn1cc(C2CCN(C[C@@H](O)COc3ccc(C#N)cc3)CC2)cn1 97203343 PPSKZLAVWVYQND-GOSISDBHSA-N 340.427 1.911 30 40 EDEB C#CC[C@H](NC(=O)c1nn(-c2ccccc2Cl)cc1C)C(N)=O 95452166 MZFIENMYZZOVBL-LBPRGKRZSA-N 330.775 1.441 30 40 EDEB C=CCNC(=O)CN1CCN(C[C@@H](O)c2ccccc2Cl)CC1 95949337 VXSMHNPWNFPYMJ-MRXNPFEDSA-N 337.851 1.293 30 40 EDEB COC(=O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 408751327 ZBAQRLYVHYZVTA-IUXPMGMMSA-N 330.300 1.988 30 40 EDEB Cc1ccc(S(=O)(=O)N2C[C@](C#N)(CO)N[C@H]3CCCC[C@@H]32)cc1 306145584 JHWBFOQRAGOJTQ-YESZJQIVSA-N 349.456 1.155 30 40 EDEB CN(C)c1cc(C#N)cc(C(=O)N2CCS(=O)(=O)[C@H]3CCC[C@@H]32)c1 569564552 ZETXJJQSPFTWHF-HOTGVXAUSA-N 347.440 1.416 30 40 EDEB CNC(=O)OCC1=C([Si](C)(C)C)C(=O)C(OC)=C(OC)C1=O 195758735 FLPMJYJMNVWBPS-UHFFFAOYSA-N 327.409 1.173 30 40 EDEB C=CCNC(=O)N1CCC(O)(c2cnc(CN3CCC3)s2)CC1 225428294 RVGORRJTJSGHAY-UHFFFAOYSA-N 336.461 1.528 30 40 EDEB biogenic,in-vitro CN(C)C(=O)COC[C@H]1CN(c2ccncc2C#N)CC(C)(C)O1 583616741 KYZMSBKTHAHLOQ-CQSZACIVSA-N 332.404 1.042 30 40 EDEB C#CC[C@H](NC(=O)N1CCC(CS(N)(=O)=O)CC1)c1ccccc1 252510714 ZOUNFBWHAGHLOQ-INIZCTEOSA-N 349.456 1.461 30 40 EDEB Cc1nsc(N2CCC(N3C[C@H](C(=O)O)CC3=O)CC2)c1C#N 593326095 IAOOCAMKCMBBLH-SNVBAGLBSA-N 334.401 1.225 30 40 EDEB Cc1nc(C)c(CCNc2ccc(S(N)(=O)=O)cc2C#N)s1 84062423 XOLDMHNHZCMUHW-UHFFFAOYSA-N 336.442 1.934 30 40 EDEB CC(C)(C)N1C(=O)OC2(CCN(c3nccnc3C#N)CC2)C1=O 2087082635 MLVJBTPSIFXVBM-UHFFFAOYSA-N 329.360 1.465 30 40 EDEB Cc1n[nH]c(=S)n(/N=C/c2cc(Br)ccc2O)c1=O 100151835 VBRWUMJDLUWHDQ-WLRTZDKTSA-N 341.190 1.960 30 40 EDEB N#C/C(=N\Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)NCc1ccccc1 711425 MIEARLCCHSAGGB-HZHRSRAPSA-N 334.339 1.464 30 40 EDEB C=CCn1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O 4250718 AHOWPUZTUJPVBY-UHFFFAOYSA-N 339.355 1.285 30 40 EDEB C#CCNS(=O)(=O)c1cc(OC)c(OC)cc1Br 8056931 DENNIUAKGQVGDF-UHFFFAOYSA-N 334.191 1.378 30 40 EDEB CN1CC(=O)N(CCCC(=O)N(CCC#N)c2ccccc2)C1=O 72281052 GCGNDTVPFCUPJJ-UHFFFAOYSA-N 328.372 1.607 30 40 EDEB Cc1nc(C)n(C[C@@H]2CN(c3nnc(C)c(C)c3C#N)CCO2)n1 72276531 HERHHTYGZAWNSI-AWEZNQCLSA-N 327.392 1.079 30 40 EDEB CC/N=C(/NCCc1cnn(C)c1)N[C@@H]1CCN(C2CCCC2)C1 97013164 RZZHYLCVAJVSNO-MRXNPFEDSA-N 332.496 1.535 30 40 EDEB Cn1cccc1[C@H]1COCCN1C(=O)COc1ccc(C#N)cc1 97162812 DVUACCWJWXIBJK-QGZVFWFLSA-N 325.368 1.876 30 40 EDEB N#Cc1cccc(CS(=O)(=O)NC[C@@H](O)Cc2ccccc2)c1 89830146 GDCWPBOSGNYJHY-KRWDZBQOSA-N 330.409 1.581 30 40 EDEB COc1ccc(N2CCN(C[C@@H](O)COC(C)(C)C#N)CC2)cc1 27534003 QRUXXCJKGOWMAQ-MRXNPFEDSA-N 333.432 1.497 30 40 EDEB N#Cc1cc(S(N)(=O)=O)ccc1N1CCCN(C2CCCC2)CC1 78295213 CJFFBARWPPKZFL-UHFFFAOYSA-N 348.472 1.660 30 40 EDEB C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)c1ccc(C(=O)O)c(OC)c1 563069229 QUVNSVPGOLBFGX-GWCFXTLKSA-N 341.385 1.263 30 40 EDEB Cc1nn(C)c(C)c1/C=C/C(=O)NS(=O)(=O)c1ccc(C#N)cc1 69810060 ZEVZLCGEECTDOR-CMDGGOBGSA-N 344.396 1.427 30 40 EDEB C=CCNC(=O)[C@H](C)N1CCC(C(=O)NCc2ccccc2)CC1 27543708 MQVJJDFKWSBLBL-HNNXBMFYSA-N 329.444 1.706 30 40 EDEB Cc1cccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](C(F)F)C2)c1C#N 592447510 RUUYOUVQLCLZNU-GHMZBOCLSA-N 344.339 1.453 30 40 EDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cc(OC)ccc1OC 5853101 SRFLTTUAMUXHEH-OAHLLOKOSA-N 335.356 1.635 30 40 EDEB C=CCNC(=O)[C@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1 17041276 WQKBCMWFDADDDV-LBPRGKRZSA-N 332.429 1.597 30 40 EDEB O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1 192440 DSYKGVBDZZCIRI-OVCLIPMQSA-N 346.324 1.373 30 40 EDEB C=CCCS(=O)(=O)NCC(=O)Nc1ccccc1Br 96476640 ZPIBDRPOWCGMMR-UHFFFAOYSA-N 347.234 1.883 30 40 EDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3c(F)cccc3Cl)[C@@]12C#N 103010415 YLVWRANTKLAPGE-KWCYVHTRSA-N 334.738 1.914 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1 101314751 YKMSQDAHPIRVEJ-OWXUFASKSA-N 342.417 1.755 30 40 EDEB N#Cc1cccnc1NCCNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 53216615 UDEYLYBSVKVXRR-CQSZACIVSA-N 341.415 1.272 30 40 EDEB COc1cccc(S(=O)(=O)/N=C(\O)CCCNC(=O)C2CC2)c1 58187409 DARNIPJWFDHJMZ-UHFFFAOYSA-N 340.401 1.647 30 40 EDEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1O 409402801 GDIJZEOOYDFQEA-GVAFMPQTSA-N 326.352 1.932 30 40 EDEB C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCC[C@H]1C 65537805 QMWLVFLGSWTXMM-CHWSQXEVSA-N 335.429 1.626 30 40 EDEB C=CCO[C@H](C)C(=O)NC[C@H](CC(C)C)NC(=O)[C@@H](C)OCC=C 69971672 FQNNPKGMNANJCX-OAGGEKHMSA-N 340.464 1.816 30 40 EDEB C/N=C(/NCCCOCC(C)C)NCCNc1ncccc1C#N 95397715 MHUFJGDLMSUDDO-UHFFFAOYSA-N 332.452 1.593 30 40 EDEB COc1cccc([C@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c1OC 55242853 VHBNTTLDFXCBBD-NUEKZKHPSA-N 342.355 1.138 30 40 EDEB O=C(NCC#CCN1CCOCC1)c1cc(-c2ccc(F)cc2)n[nH]1 75164823 YVUZMTCDGGGZGI-UHFFFAOYSA-N 342.374 1.281 30 40 EDEB CNC(=NCCS(=O)(=O)c1ccc(Br)cc1)NC 195530168 BUBFPFWQPCQTQI-UHFFFAOYSA-N 334.239 1.018 30 40 EDEB CNC(=O)C[C@]1(O)CCCN(c2nc3ccccc3c(C)c2C#N)C1 591620485 KWDYOIGWJGPHIV-LJQANCHMSA-N 338.411 1.882 30 40 EDEB Cc1c(C#N)c(O)n(CCO)c(=O)c1/N=N/c1cccc(C(=O)O)c1 5955773 JORMCKGHJHENRV-VHEBQXMUSA-N 342.311 1.840 30 40 EDEB CC(C)(C#N)C(=O)N1CCN(c2ncc(Br)cn2)CC1 55362175 FXWCHULEWNHDBJ-UHFFFAOYSA-N 338.209 1.437 30 40 EDEB N#Cc1cccnc1NCCNC(=O)N[C@@H]1c2ccccc2C[C@@H]1O 44980467 BAZAADBHYYOCDT-JKSUJKDBSA-N 337.383 1.323 30 40 EDEB C[C@H](Cn1cccn1)NC(=O)N1CCN(c2cc(C#N)ccn2)CC1 44969597 AKIAWSOYUMVWNU-CQSZACIVSA-N 339.403 1.070 30 40 EDEB COc1ccc(CN2C[C@H](C(=O)NC3(C#N)CCC3)CC2=O)cc1 69451939 HQVLCMHITCDSQD-CQSZACIVSA-N 327.384 1.606 30 40 EDEB Cc1c(N2CCN(CC(=O)NC(C)C)CC2)cc(C#N)cc1[N+](=O)[O-] 68660311 KSRPLKJWCWQVEW-UHFFFAOYSA-N 345.403 1.422 30 40 EDEB N#Cc1ccc(S(=O)(=O)CCn2cnc3ccccc3c2=O)cc1 78999137 CLSGAFMIBLNCPD-UHFFFAOYSA-N 339.376 1.742 30 40 EDEB CC(C)NC(=O)CN/C(=N/[C@H](C)[C@H]1CCCO1)NCc1ccco1 95948104 CWFUTDMPKLBUEX-UKRRQHHQSA-N 336.436 1.407 30 40 EDEB CN(C)C(=O)C[C@@]1(O)CCCN(c2c(C#N)nnc3ccccc23)C1 591617680 HPNNKYCGIMIZLN-SFHVURJKSA-N 339.399 1.311 30 40 EDEB N#Cc1ccc(CN2CC[C@H](n3cc(C(N)=O)nn3)C2)c(Cl)c1 591655328 PKMOBDATQHBWRD-LBPRGKRZSA-N 330.779 1.349 30 40 EDEB CCN=c1ccnc(N2CCN(c3ncc(C#N)cc3Cl)CC2)[nH]1 1889114183 RPPDVDRRUNYENP-UHFFFAOYSA-N 343.822 1.577 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@H]2CCCC[C@@H]21 40553892 DTBSODDTHHZKRT-IRXDYDNUSA-N 343.427 1.966 30 40 EDEB N#C[C@H](c1ccccc1)N1CCN(CC(=O)NCc2ccccn2)CC1 89823136 WXYABRAUUAKXPW-LJQANCHMSA-N 349.438 1.580 30 40 EDEB N#CCCN(CCC#N)C(=O)CCS(=O)(=O)Cc1ccccc1 4735718 RSSWURYIJPTQOQ-UHFFFAOYSA-N 333.413 1.647 30 40 EDEB C/C(=N/NC(=S)N1CCN(c2ccccn2)CC1)c1ncccn1 18190880 JLEOLHIYYWXFTJ-MOSHPQCFSA-N 341.444 1.292 30 40 EDEB N#Cc1cc2c(n(NS(=O)(=O)c3ccccc3)c1=O)CCCC2 1652317 ZLZLUBXVYNWNKX-UHFFFAOYSA-N 329.381 1.531 30 40 EDEB COC(=O)C1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1 3449693 QGJVCAREGYTPTN-UHFFFAOYSA-N 347.440 1.932 30 40 EDEB COc1cc(NC(=O)CO/N=C(/N)C(C)(C)C)cc(OC)c1OC 40555866 MYZRQPPVVIKZNU-UHFFFAOYSA-N 339.392 1.986 30 40 EDEB CCOC(=O)C1=C(N)Oc2ccccc2[C@]12C(=O)NC(C)=C2C(C)=O 4517201 RQGKWAWGAFMYFE-GOSISDBHSA-N 342.351 1.043 30 40 EDEB Cn1c(=O)c2sccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O 57426476 CBLNQALVGGHZKC-UHFFFAOYSA-N 340.364 1.272 30 40 EDEB COc1cccc(OC)c1C(=O)OCC(=O)N[C@](C)(C#N)C(C)C 3535289 IHRMZLKTLVRNEK-QGZVFWFLSA-N 334.372 1.915 30 40 EDEB CCCCCCCCCCNC(=O)C(=O)NCCN1CCOCC1 408707127 KHBCDDPLTZIGSE-UHFFFAOYSA-N 341.496 1.692 30 40 EDEB N#CCN1CCC(NC(=O)COc2ccc(F)c(Cl)c2)CC1 69742417 DYGUOMMRIZYZPI-UHFFFAOYSA-N 325.771 1.962 30 40 EDEB N#Cc1ccc(OCC(=O)OCC(=O)NC(=O)c2ccccc2)cc1 5990444 HPBSSCMOPBOEKB-UHFFFAOYSA-N 338.319 1.437 30 40 EDEB CC(=O)N1CCC[C@H]1[C@@H]1CCCN1CC(=O)NC1(C#N)CCCCC1 69952066 HNFKXNZYPPTZBE-IRXDYDNUSA-N 346.475 1.804 30 40 EDEB O=C(C#Cc1ccccc1)N1CCN(C(=O)c2ccccc2O)CC1 89821600 RTAWVZVGEUGUDT-UHFFFAOYSA-N 334.375 1.728 30 40 EDEB N/C(=N/CCOc1ccc(Br)cc1)N1CCOCC1 97001352 QTNCSWAWMHRNEJ-UHFFFAOYSA-N 328.210 1.475 30 40 EDEB CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1cc(C#N)n(C)c1C 78898732 KNLIWRJEKXYETP-CJNGLKHVSA-N 338.477 1.355 30 40 EDEB CC1(C)CC(=O)[C@@H]2[C@H](C1)O[C@H](N)[C@H](C#N)[C@@H]2c1cnn(CCF)c1 408717901 BULYMSNRUSHGNZ-CHUNWDLHSA-N 334.395 1.765 30 40 EDEB COc1ccc(C(=O)NCCNc2ncccc2C#N)c(OC)c1 47252842 ZXBXBRUTXYYLSI-UHFFFAOYSA-N 326.356 1.812 30 40 EDEB C=CCOc1ccc(C(=O)N2CCC(CS(N)(=O)=O)CC2)cc1 65609965 WKYWKIBCXFXUGS-UHFFFAOYSA-N 338.429 1.392 30 40 EDEB NC(=S)N/N=C\c1ccc(OC(=O)COc2ccccc2)cn1 5203041 ZFVVIAZMYUDWHW-LSCVHKIXSA-N 330.369 1.233 30 40 EDEB Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3OCOC[C@@H]3OCO[C@@H]2C)cc1 5732510 QUTYBMLORNZFAB-BEAPCOKYSA-N 344.385 1.203 30 40 EDEB C#CCN1CCC(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)CC1 50029945 COKZORKQEWYOJX-UHFFFAOYSA-N 330.388 1.468 30 40 EDEB N#Cc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cn2)cc1 40489733 ABNAIBTXXFJJOB-UHFFFAOYSA-N 338.367 1.807 30 40 EDEB N#Cc1ccc(OCC(=O)N[C@@H]2CCCN(c3ncccn3)C2)cc1 40553724 FJXRXSZTUNQVCG-OAHLLOKOSA-N 337.383 1.512 30 40 EDEB COc1ccc(C(=O)OCC(=O)N(CCC#N)CCC#N)cc1F 22886392 ZDQSNQOGYKSBHI-UHFFFAOYSA-N 333.319 1.647 30 40 EDEB CN(C(=O)CSCc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 46805064 RMNJTLIYWMRTBD-AWEZNQCLSA-N 338.454 1.437 30 40 EDEB COc1ccc(OC)c([C@@H]2CCCN2C(=O)Cn2cnc(C#N)n2)c1 14144165 LGDZXIJMSVLQBW-AWEZNQCLSA-N 341.371 1.531 30 40 EDEB Cc1nc(CN2CCC[C@@H](NCCOc3ccccc3C#N)C2)no1 69923304 SWYOAKZJBXHDHI-MRXNPFEDSA-N 341.415 1.883 30 40 EDEB CS(=O)(=O)NCC(=O)N[C@@H](C#N)c1ccc(Cl)c(Cl)c1 68455761 DIRUEGVASZVYAI-JTQLQIEISA-N 336.200 1.223 30 40 EDEB COCCN1CCC[C@H]1CNS(=O)(=O)Cc1cccc(C#N)c1 71888411 MOIFIMMLANRLHW-INIZCTEOSA-N 337.445 1.088 30 40 EDEB CCc1nnc2n1CCN(C(=O)c1cn(CC#N)c3ccccc13)C2 75602029 HPZSMZWEVTVIKS-UHFFFAOYSA-N 334.383 1.975 30 40 EDEB N#Cc1ccc(CN2CCN(c3ncnc4[nH]cnc34)CC2=O)cc1 95403307 MMPDBJGYTPMNOI-UHFFFAOYSA-N 333.355 1.073 30 40 EDEB C[C@H]1COCCN1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1 95986408 WVKRMJBQHXWZEV-GJZGRUSLSA-N 348.472 1.178 30 40 EDEB N#Cc1cnc2c(Br)cccc2c1N1C[C@@H](O)[C@H](O)C1 252488070 IISJEVFEXILIDZ-VXGBXAGGSA-N 334.173 1.411 30 40 EDEB C=C(C)C(=O)OC[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 32501383 PXOYTVVOIRXJBS-INIZCTEOSA-N 334.416 1.297 30 40 EDEB biogenic COC(=O)[C@@H]1CCc2nnc(COc3ccc(C#N)cc3)n2CC1 601044374 PIZJKAJVYAYKKR-CYBMUJFWSA-N 326.356 1.854 30 40 EDEB N#Cc1cccc(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)c1 96122047 JXGKECXMQWZAEB-UHFFFAOYSA-N 330.365 1.591 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N1CC(Cn2cc(Cl)cn2)C1 1848662278 GDPKBJGDUXZJSF-UHFFFAOYSA-N 336.804 1.729 30 40 EDEB CC(C)N(C)C(=O)C1CCN(CC(=O)N[C@](C)(C#N)C(C)C)CC1 30978224 YEGXOYUSJFHEOJ-GOSISDBHSA-N 336.480 1.620 30 40 EDEB CCOc1cc(/C=N/n2nnnc2N)cc(Br)c1O 580947 QMQFLLUJCOSCBV-WLRTZDKTSA-N 327.142 1.004 30 40 EDEB N#Cc1ccccc1NC(=O)CN1CCC(C(=O)N2CCCC2)CC1 12882203 UHBFAELWIBBHML-UHFFFAOYSA-N 340.427 1.831 30 40 EDEB CC(C)c1cc(N(C)CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)[nH]n1 91622699 QWQKUWULCYQYMQ-INIZCTEOSA-N 346.479 1.662 30 40 EDEB N/C(CS(=O)(=O)c1ccccc1)=N\OC(=O)c1ccc(F)cc1 6241459 OAJSNXLISMNHGX-UHFFFAOYSA-N 336.344 1.729 30 40 EDEB Cn1c(N[C@@H]2CCC[C@@H]2Oc2ccccc2)c(C#N)c(=O)n(C)c1=O 69698893 MEOXOELLHPVHQW-CABCVRRESA-N 340.383 1.368 30 40 EDEB CN1CCN(C2CCN(CC(=O)NC3(C#N)CCCCC3)CC2)C1=O 75131442 QXVVKRZOEABWAN-UHFFFAOYSA-N 347.463 1.161 30 40 EDEB CCOC(=O)N1CCC(NC[C@H](O)COc2ccc(C#N)cc2)CC1 9376143 OMTOZXCKRLTQMJ-INIZCTEOSA-N 347.415 1.508 30 40 EDEB C=CCOc1ccccc1CNC(=O)NC[C@@H]1CCS(=O)(=O)C1 71897589 QDXFQKKRMGJQDY-ZDUSSCGKSA-N 338.429 1.485 30 40 EDEB Cn1cccc1[C@@H]1COCCN1C[C@H](O)COc1ccc(C#N)cc1 97143623 SFXSOIMQXKJEFY-LPHOPBHVSA-N 341.411 1.710 30 40 EDEB C[C@@H](Oc1ccccc1Br)C(=O)N1CCO[C@H](C#N)C1 79001448 ZLXRWVLDARXQTL-GHMZBOCLSA-N 339.189 1.967 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NC[C@](O)(c1ccccc1)C1CC1 70968508 QIDIEYKNVQXMEF-FQEVSTJZSA-N 349.390 1.911 30 40 EDEB C=CCNC(=O)NC(=O)CSc1nc2ccc(C)cc2c(=O)n1C 48340238 LVWRWQJTBIVRJB-UHFFFAOYSA-N 346.412 1.346 30 40 EDEB CCS(=O)(=O)N1CCC2(CC1)CC(=O)c1cc(C#N)ccc1O2 225823839 UIJANUIZSGMMOR-UHFFFAOYSA-N 334.397 1.708 30 40 EDEB CC(C)NC(=O)[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2cncn21 585095822 NTVSKMVIFYBAOT-INIZCTEOSA-N 337.383 1.476 30 40 EDEB C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5 4475310 UZHSEJADLWPNLE-WQANXHIZSA-N 327.380 1.301 30 40 EDEB CN(CC(=O)NCC1CCCCC1)S(=O)(=O)c1ccc(C#N)cc1 32909107 OJAAUNAVGXBJRA-UHFFFAOYSA-N 349.456 1.875 30 40 EDEB C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5 100058347 UZHSEJADLWPNLE-UDTPNQRGSA-N 327.380 1.301 30 40 EDEB biogenic,in-vitro CNC(=O)c1ccn(-c2ccc(NC(=O)CSCC#N)cc2)n1 58168293 XYTSJYHGXIQUBK-UHFFFAOYSA-N 329.385 1.427 30 40 EDEB Cc1cc(C)n2nc(SCC(=O)NC3(C#N)CCCC3)nc2n1 4523874 IRVIFFRZFJGABB-UHFFFAOYSA-N 330.417 1.786 30 40 EDEB N#Cc1cccc(CNC(=O)C(=O)Nc2ccc(-n3ccnc3)nc2)c1 70954890 WVLVSLDJHWWYIX-UHFFFAOYSA-N 346.350 1.394 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](Oc3cnccn3)C2)cc1 225477978 UMVOPEHWBBJQME-CQSZACIVSA-N 344.396 1.580 30 40 EDEB CN(C)C(=O)N1Cc2cncn2C[C@@H](COc2ccc(C#N)cn2)C1 96209121 AJNIHXUVYSUKLW-AWEZNQCLSA-N 340.387 1.342 30 40 EDEB Cc1nc(C(=O)N[C@@H]2CC(=O)N(C)[C@H]2c2cccnc2)ccc1C#N 583619579 VSEHGHXRACIHQJ-WBVHZDCISA-N 335.367 1.359 30 40 EDEB N#C[C@@H](c1ccccc1)N1CCN(CCCN2CCOC2=O)CC1 96444939 VKESCXCZFXJRGH-KRWDZBQOSA-N 328.416 1.711 30 40 EDEB C=CCN(C(=O)[C@@H](C)Oc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 57237917 WVAKILIEHHDZAB-UKRRQHHQSA-N 348.424 1.527 30 40 EDEB C#CCN1CCC2(CC1)CN(S(C)(=O)=O)Cc1cc(C)ccc1O2 19219531 ICKJIWNUBPUTNC-UHFFFAOYSA-N 348.468 1.617 30 40 EDEB C[N+]1(CC(=O)Nc2ccc(F)cc2)CCN(C(=O)c2ccco2)CC1 3192249 CEJCWSSONXZJPX-UHFFFAOYSA-O 346.382 1.960 30 40 EDEB Cc1cc(C(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)n(C)n1 1776001109 YXDGBXSIJHDQTR-HNNXBMFYSA-N 339.399 1.926 30 40 EDEB N#Cc1ccc(CN2CCN(C(=O)N3CCOCC3)CC2)c(F)c1 24252023 PNUFARBXYODCKN-UHFFFAOYSA-N 332.379 1.267 30 40 EDEB C=CCN1C(=O)[C@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 101232403 LNSZCHNPWZTODN-GJRWTSMGSA-N 339.395 1.249 30 40 EDEB N#Cc1c(NC(=O)CCN2CCNC(=O)C2)sc2c1CCCCC2 16389005 ZDUVESYUOAIOQN-UHFFFAOYSA-N 346.456 1.649 30 40 EDEB Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)o1 4279358 NBISECKNFPQNAG-CQSZACIVSA-N 341.367 1.550 30 40 EDEB N#Cc1cc(N2CCC[C@H](O)C2)cc(N2CCC[C@@H](O)C2)c1[N+](=O)[O-] 71913843 WHOAYUNKVDPIHU-LSDHHAIUSA-N 346.387 1.389 30 40 EDEB O=C(CN1C(=O)CNC1=O)Nc1cccc(C#Cc2cccs2)c1 84374407 DBQLXGVTVDPPMY-UHFFFAOYSA-N 339.376 1.638 30 40 EDEB N#CC1(NC(=O)CN2CC[C@@H](CNc3ccccn3)C2)CCCC1 97200565 JSMIOTXCTJHAAV-HNNXBMFYSA-N 327.432 1.768 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1N1[C@H]2C[C@H]3[C@H]([C@@H]2O)[C@@H]2C[C@H]3[C@H](O)[C@@H]21 521398485 JUTRVNZZXNDLJV-OZDXTSTQSA-N 327.340 1.031 30 40 EDEB O=C(NC/C(O)=N/c1nncs1)N1CCN(c2ccccn2)CC1 49548919 NBGGBBMXBKHCIE-UHFFFAOYSA-N 347.404 1.053 30 40 EDEB N#Cc1cccc(CN2CC[C@@H]3O[C@@H](C(=O)NCC4CC4)C[C@@H]32)c1 96183603 LTEVKGQFPMMSCQ-OKZBNKHCSA-N 325.412 1.816 30 40 EDEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1O 5006665 MWGUCPUTTUGOFD-KPKJPENVSA-N 346.339 1.195 30 40 EDEB CNC(=O)C[C@@]1(O)CCCN(C(=O)c2ccc(C3(C#N)CC3)cc2)C1 591671492 UUJVQFVCDXSTNR-IBGZPJMESA-N 341.411 1.345 30 40 EDEB C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)CC)cc2n2c(O)nnc12 21730912 SCIJLRYOMACDQP-JTQLQIEISA-N 341.371 1.464 30 40 EDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(c2cnccn2)CC1 30110704 VTSYQFFHNLZNCO-AWEZNQCLSA-N 337.383 1.464 30 40 EDEB N#Cc1c(F)cccc1N1CCN(C(=O)CN2CCSC2=O)CC1 40514157 QLVLIBLGKDLCFC-UHFFFAOYSA-N 348.403 1.515 30 40 EDEB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O 101488838 FATJLEZSGFVHQA-JOYOIKCWSA-N 328.365 1.533 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1cc(C)ccc1I 102768029 VKACKRFJBFATHT-VIFPVBQESA-N 342.136 1.668 30 40 EDEB CN1/C(=C\c2ccc(O)c(O)c2)C(=O)c2ccccc2S1(=O)=O 13692305 VEIFONOYRZBKRA-WQLSENKSSA-N 331.349 1.956 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(\C)Nc2ccc(OC)cc2OC)C1=O 5624714 FWVRTRQKRVPPFO-UVTDQMKNSA-N 345.355 1.654 30 40 EDEB CN(C)CCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 20610248 HSZUQBRKIIWDTG-AUTURXRWSA-N 336.476 1.665 30 40 EDEB biogenic C#CCN(C(=O)C1=NO[C@@H](c2ccccc2)C1)[C@H]1CCS(=O)(=O)C1 69774545 DXHWZPVWSXVUOQ-GOEBONIOSA-N 346.408 1.153 30 40 EDEB Cn1cccc1[C@@H](CNC(=O)c1ccc(C#N)cc1)N1CCOCC1 21152349 DSYAMPVBZIUMLJ-GOSISDBHSA-N 338.411 1.700 30 40 EDEB COCCN1CCC[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1 71888419 PRNPIVWYNXYLQH-INIZCTEOSA-N 337.445 1.088 30 40 EDEB CS(=O)(=O)c1nccn1Cc1ccc(C#N)cc1Br 97046766 IWFRQUDWSVTWKN-UHFFFAOYSA-N 340.202 1.969 30 40 EDEB CCn1ncc(C#N)c1NS(=O)(=O)c1cnn(CC(F)F)c1 195573263 JFJDZRMLGMWIFT-UHFFFAOYSA-N 330.320 1.037 30 40 EDEB CN(C)C(=O)N[C@@H]1CN(Cc2cccc(C#N)c2)[C@@H]2CCCO[C@H]12 96185847 PINBCEUIFJAZSK-BRWVUGGUSA-N 328.416 1.561 30 40 EDEB NC(=S)C(=S)/N=C\c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 5678245 UNDFSYGUWCSSFP-FMQZQXMHSA-N 343.389 1.863 30 40 EDEB N#Cc1c(F)cccc1N1CCN(Cc2nnnn2C2CC2)CC1 29860457 UHZXXJOLSFSENF-UHFFFAOYSA-N 327.367 1.341 30 40 EDEB Cn1ccc([C@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)n1 585389949 ZFELQCHOJGVEPJ-AWEZNQCLSA-N 330.413 1.860 30 40 EDEB NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2nccs2)C1=O 100512297 QGLVJKKLGHQUPF-MHWRWJLKSA-N 330.398 1.401 30 40 EDEB CC(COS(C)(=O)=O)(COS(C)(=O)=O)Cc1ccccc1 1697527 NQRLGBAMKVONBD-UHFFFAOYSA-N 336.431 1.188 30 40 EDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@]12C#N 4427571 HWKYPXMEMPTAHC-USXIJHARSA-N 337.383 1.572 30 40 EDEB CCNC(=S)N/N=C1/C(=O)Nc2ccc(Br)cc21 6487732 XGJFLGIJVOVYMA-UHFFFAOYSA-N 327.207 1.589 30 40 EDEB N#Cc1ccc(COC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1 7004459 CJUITPBWWOROTD-CYBMUJFWSA-N 325.411 1.522 30 40 EDEB C[C@@H]1CN(C(=O)Cn2cc(Nc3ccc(C#N)cn3)cn2)C[C@@H](C)O1 78369238 GOISCMKHRXBXLJ-CHWSQXEVSA-N 340.387 1.529 30 40 EDEB Cc1nc(CN(C)[C@H]2CCN(CCOc3cccc(C#N)c3)C2)no1 78891070 SRFAQFRBSDPZQN-INIZCTEOSA-N 341.415 1.835 30 40 EDEB CC12CN3CCN(CC(C3)/C1=N\N=C\c1cccc([N+](=O)[O-])c1)C2 95536758 YNQAWFLGWLXYSS-HTPXCUGZSA-N 327.388 1.637 30 40 EDEB CS(=O)(=O)/N=C(\O)c1ccn(-c2cccc(Br)c2)n1 78611890 STRXYMWAHNNFRP-UHFFFAOYSA-N 344.190 1.899 30 40 EDEB C[C@H]1CN(C(=O)c2cccc3c[nH]nc23)C[C@@H]1N=c1cc[nH]c(C#N)n1 1067180430 CXBCSHJNLQYORH-FZMZJTMJSA-N 347.382 1.219 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@H]1S(C)(=O)=O 252516386 SIHQZITVUUPITA-OUCADQQQSA-N 327.789 1.923 30 40 EDEB CC(C)(C)CNC(=O)C(C)(C)NC[C@H](O)COc1ccccc1C#N 585118050 WSNZYHPKGOBRHS-HNNXBMFYSA-N 347.459 1.828 30 40 EDEB C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C 11613063 BUXQYPGMTJBMNP-KRWDZBQOSA-N 344.459 1.090 30 40 EDEB N#Cc1cccc(C(=O)NCC2(N3CCOCC3)CCSCC2)c1 1775976258 KVICSORUFNCBKX-UHFFFAOYSA-N 345.468 1.886 30 40 EDEB CC[C@H](C)Nc1nc2c(C)cccn2c(=O)c1/C=N/NC(N)=S 567542 IHVNJKRCGNLWHM-JVDJPWEPSA-N 332.433 1.380 30 40 EDEB CC(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CC(C)C 531282 ACDKXKHEWFJUSB-HEHNFIMWSA-N 349.394 1.933 30 40 EDEB C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 100198878 JLJLRLWOEMWYQK-SNTJWBGVSA-N 348.395 1.251 30 40 EDEB in-vitro CC(=O)N1CCN([C@@H]2CN(Cc3ccc(C#N)cc3)C[C@H]2C)CC1 107354853 YFIQMWSUQJIMRL-DNVCBOLYSA-N 326.444 1.543 30 40 EDEB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)COc2ccccc2C#N)C1 13098605 BOAHDOCVDINMSX-OKILXGFUSA-N 330.384 1.985 30 40 EDEB N#Cc1c(CCCNC(=O)Nc2cccc([N+](=O)[O-])c2)n[nH]c1N 32824198 LTANUMCREPJFIY-UHFFFAOYSA-N 329.320 1.526 30 40 EDEB CCc1ccc(C(=O)N2CCC(C(=O)N3CCOC[C@H]3C#N)CC2)o1 241965709 UVBHPXLJXQMIRA-CQSZACIVSA-N 345.399 1.445 30 40 EDEB CCc1nnc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)s1 139751050 HQWPRPHQTQJZRJ-UHFFFAOYSA-N 345.413 1.999 30 40 EDEB CC/N=C(\NCCc1ccc2c(c1)CCO2)NCCN1CCOCC1 96445615 KMKBNVQODKOANF-UHFFFAOYSA-N 346.475 1.051 30 40 EDEB Cc1nc(C)n(C[C@H]2CCCN2CC(=O)NC2(C#N)CCCCC2)n1 69458842 LWLKJBXYRKSQPQ-MRXNPFEDSA-N 344.463 1.702 30 40 EDEB O=C1C=CC(=O)C([C@@H]2OC(=O)C(Br)=C2Br)=C1 104246538 HDHNTLRSHYJKDZ-VIFPVBQESA-N 347.946 1.548 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1cn(Cc2cccc(Cl)c2)nc1C 101470545 WYMYGBSVPOTDMO-ZDUSSCGKSA-N 330.775 1.962 30 40 EDEB C=CCNC(=O)N[C@H]1C[C@H]2C(=O)Nc3cc(Cl)ccc3C(=O)N2C1 8297016 HTFCGHOBNQYVEV-GWCFXTLKSA-N 348.790 1.360 30 40 EDEB biogenic,in-vitro Cc1[nH]c(=O)nc(SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C#N 104667316 VZNUYWBWRMFXHX-LPTSXCQYSA-N 346.456 1.983 30 40 EDEB Cc1noc([C@H]2CCCN(C[C@@H](O)COc3ccc(C#N)cc3)C2)n1 106829370 HGACTLXXQHSRKL-JKSUJKDBSA-N 342.399 1.869 30 40 EDEB COc1ccc(N2C[C@H](/C(O)=N/c3ncn[nH]3)CC2=O)cc1OC 26258054 PPQFNQOENMNQTO-SECBINFHSA-N 331.332 1.463 30 40 EDEB Cc1cc(C)n(Cc2ccc(S(=O)(=O)N(C)C)o2)c(=O)c1C#N 48303344 HLGYUGRNUOGOSG-UHFFFAOYSA-N 335.385 1.228 30 40 EDEB CCOC(=O)c1c(NC(=O)Cn2cnc(C#N)n2)sc(C)c1CC 12817439 MKYDZRYWZAJMDU-UHFFFAOYSA-N 347.400 1.898 30 40 EDEB N/C(CS(=O)(=O)c1ccc(Cl)cc1)=N/OC(=O)C(F)(F)F 5513767 FSQALGZLWKDTRK-UHFFFAOYSA-N 344.698 1.491 30 40 EDEB C=CCN1CCN(C(=O)c2cn(-c3ccc(F)c(C)c3)nn2)CC1 67263190 XKHMKCUREAYIPL-UHFFFAOYSA-N 329.379 1.659 30 40 EDEB N#Cc1ccc(N2CCC(C(=O)N3CCCn4ncnc43)CC2)nc1 71826677 NSXHIYJIVSWGIX-UHFFFAOYSA-N 337.387 1.198 30 40 EDEB N/C(=N/CCCCN1CCCC1)NCCc1ccc2c(c1)OCCO2 72272485 TYGFXMRWGKDVJG-UHFFFAOYSA-N 346.475 1.781 30 40 EDEB Cn1cc(C(=O)N2CCN(c3c(C#N)cnc4ccccc34)CC2)cn1 129330204 SGBHVGFCKOKXFA-UHFFFAOYSA-N 346.394 1.802 30 40 EDEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2C)c1 32501605 NYWDGACJOVQYSB-QVDVFPETSA-N 338.454 1.264 30 40 EDEB C#CC[C@@H](CC)NC(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1 87124011 ZLHSVSDXZCVYSZ-HZPDHXFCSA-N 334.464 1.126 30 40 EDEB CCNC(=O)CN1CCN([C@@H](C#N)c2c(F)cccc2Cl)CC1 96443263 UWPXSLXIYHQSME-AWEZNQCLSA-N 338.814 1.797 30 40 EDEB CCOC[C@H]1CCN(S(=O)(=O)Cc2cc(C#N)ccc2F)C1 164186164 OMECUISVUCMXFC-ZDUSSCGKSA-N 326.393 1.886 30 40 EDEB N#Cc1cccnc1N1CCN(S(=O)(=O)c2ccccc2)CC1 23995795 ZAVFZSOZIZYQCU-UHFFFAOYSA-N 328.397 1.464 30 40 EDEB CCCCOC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 60381844 GQTGXJSWADYSFZ-KRWDZBQOSA-N 329.356 1.669 30 40 EDEB NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1ccc(O)cc1 11904246 KANIPGMJUCCWPA-UHFFFAOYSA-N 334.335 1.345 30 40 EDEB N#Cc1cccnc1NCCNC(=O)c1ccc(-c2ccco2)[nH]c1=O 75125551 HPFRPJGUSCZJTP-UHFFFAOYSA-N 349.350 1.743 30 40 EDEB Cc1oc(NC(=O)[C@H](C)N2CCN(C(=O)C3CC3)CC2)c(C#N)c1C 24596017 RSYKMDJGNWHLKV-LBPRGKRZSA-N 344.415 1.649 30 40 EDEB CC(=O)ONc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1 1458135 GYYDJQDBRAAVPQ-UHFFFAOYSA-N 342.373 1.062 30 40 EDEB N#Cc1nn(-c2ccccc2)nc1N1CCN(c2ncccn2)CC1 25183643 RTZYLJBMFAELDF-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB N#CCCN(CCC#N)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1 36395564 VVQSCKAFRONISD-UHFFFAOYSA-N 325.332 1.940 30 40 EDEB CCc1nnc(S)n1/N=C/c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 17072236 CZFVJTXLRGRCNM-GIDUJCDVSA-N 347.360 1.757 30 40 EDEB C=CCSCC(=O)NCCC(=O)N1CCN(c2ccccn2)CC1 65563424 UJLUSMUKRZOHMZ-UHFFFAOYSA-N 348.472 1.156 30 40 EDEB CC(C)CNC(=O)c1ccccc1NC(=O)Cn1cnc(C#N)n1 14143728 NSORAAZAXZHRGE-UHFFFAOYSA-N 326.360 1.174 30 40 EDEB C#CCCN(C)CC(=O)N(C)CC(=O)Nc1ccccc1SC 72289250 UNJDODJSOIYXTC-UHFFFAOYSA-N 333.457 1.761 30 40 EDEB CC(C)(C)OC(=O)N[C@@]1(C=O)C[C@@H]1S(=O)(=O)c1ccccc1 217982377 CIBIAWZNALKHBL-SWLSCSKDSA-N 325.386 1.695 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-])[C@@H]1C[C@H]31 222326146 NBPCIVDKMLSMAG-ZEPJNPMESA-N 337.335 1.982 30 40 EDEB C=CCNC(=O)CN1CCN(C(=O)[C@@H](C)c2ccc(C)s2)CC1 96448321 OQAWUSQCIQKEQG-AWEZNQCLSA-N 335.473 1.606 30 40 EDEB COC[C@H](O)C/N=C(/O)Nc1ccc(OCC(F)(F)F)c(C#N)c1 330033180 XDKBQAZQEIMVED-LLVKDONJSA-N 347.293 1.833 30 40 EDEB CN(CC#CCNC(=O)CNC(=O)c1ccccc1)Cc1ccccc1 85470600 KXFCLBAGVPLYGO-UHFFFAOYSA-N 349.434 1.668 30 40 EDEB N#CC1(CS(=O)(=O)/N=C(\O)c2cc(C(N)=O)cs2)CCCC1 95466768 XLBSCUYVEZMHMO-UHFFFAOYSA-N 341.414 1.565 30 40 EDEB N#Cc1ccccc1S(=O)(=O)NCCc1nnc2ccccn12 12859527 ZXCJHCVWTNJHQO-UHFFFAOYSA-N 327.369 1.122 30 40 EDEB C=CCN(CC(=O)NCCCC)S(=O)(=O)c1ccc(OC)cc1 21471757 YBJFSJCSHQVYSB-UHFFFAOYSA-N 340.445 1.788 30 40 EDEB N#Cc1cccc(N2C[C@]3(CCN(C(=O)C4CC(O)C4)C3)CC2=O)c1 1614938416 ZORWQKWXNAKIKR-GSQSYGFSSA-N 339.395 1.285 30 40 EDEB NC(=O)c1ccccc1OCC#CCNC(=O)Cc1cccs1 85558804 VYCHAJHIGGKMOQ-UHFFFAOYSA-N 328.393 1.588 30 40 EDEB C/N=C1\S[C@@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C(=O)N1C 102958562 NETMZQYCOKUZPI-ICFTUWFRSA-N 336.373 1.791 30 40 EDEB C=C(C)CN(CC)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 43491684 ODPDYZQXLTUUDA-UHFFFAOYSA-N 328.372 1.458 30 40 EDEB CS(=O)(=O)NC1CCN(C(=O)/C=C/c2ccccc2C#N)CC1 26102434 WACHVNVOQQZYCS-VOTSOKGWSA-N 333.413 1.112 30 40 EDEB Cc1ccc(C)c(S(=O)(=O)NCCNc2ccc(C#N)cn2)c1 26711856 SARXHAYYTYBVGP-UHFFFAOYSA-N 330.413 1.961 30 40 EDEB N#Cc1ccc(CNC(=O)N[C@H]2CCCN(c3ncccn3)C2)cc1 44969006 KYXDOMKJKWUYRP-INIZCTEOSA-N 336.399 1.816 30 40 EDEB CCOc1cc(/C=N/n2c(C)nnc2S)ccc1OCC(N)=O 408876288 KOBFAANDYZJBOW-FRKPEAEDSA-N 335.389 1.020 30 40 EDEB N#Cc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCCO3)c1 14199837 QXECJXWFHAWIQV-UHFFFAOYSA-N 330.365 1.808 30 40 EDEB N#Cc1cnn(-c2cccc(C(=O)NO[C@H]3CCCCO3)c2)c1N 69668043 BIUNRQWNGHKUEF-AWEZNQCLSA-N 327.344 1.514 30 40 EDEB C=CCN(C(=O)COc1c(C)cccc1C)[C@@H]1CCS(=O)(=O)C1 69775404 QSDPDXUNEHOPLR-OAHLLOKOSA-N 337.441 1.884 30 40 EDEB N#Cc1c(N2CCC(N3CCC[C@H]3C(N)=O)CC2)nc2ccccn12 97082675 ABRICNJETRJGFH-AWEZNQCLSA-N 338.415 1.124 30 40 EDEB CC/N=C(/NCCCF)N1C[C@@H]2OCCN(Cc3ccccc3)[C@H]2C1 97021986 BUGYEXFMXAUHDU-ROUUACIJSA-N 348.466 1.897 30 40 EDEB CN1CCN(C2CCN(CCOc3ccccc3C#N)CC2)C1=O 75604250 GPOKZQFNAUZSJY-UHFFFAOYSA-N 328.416 1.769 30 40 EDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc2c(c1)OCO2 408919444 XZTPSTLCOMDHLZ-XTPYWUFDSA-N 336.347 1.802 30 40 EDEB C#C[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1N1CC[C@@H]([C@H](C)O)C1 1615050999 SYHBULSZOSDJSU-KCQAQPDRSA-N 347.440 1.065 30 40 EDEB Cc1cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)[nH]n1 54774257 IWYVXASLBQFLNC-UHFFFAOYSA-N 326.360 1.418 30 40 EDEB CN1c2ccc(NC(=O)c3cccc(C#N)c3)cc2N(C)S1(=O)=O 245170839 XIOKBJRRTVPKTN-UHFFFAOYSA-N 342.380 1.941 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2nc(-c3ccsc3)no2)c1=O 10855510 FXUNLTIKNGAPFV-UHFFFAOYSA-N 329.341 1.061 30 40 EDEB C=CCN(CC=C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)C(C)C 23076647 PYQIBAFQFLAMEL-HNNXBMFYSA-N 345.447 1.066 30 40 EDEB C[C@H](C(=O)Nc1ccccc1C#N)N(C)CC(=O)NCc1ccco1 10127241 BGDRMIUQWNKVTM-CYBMUJFWSA-N 340.383 1.726 30 40 EDEB CN1C(=O)N[C@](C)([C@@H]2CCCN(Cc3cccc(C#N)c3)C2)C1=O 89914275 BTKTVSSNEURAAN-CRAIPNDOSA-N 326.400 1.711 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(Cc2noc(-c3ccccc3C)n2)c1 95414707 OHXRBRJKDFSDTB-UHFFFAOYSA-N 348.362 1.618 30 40 EDEB COc1ccc(-c2ccc(/C=N\N=C(/N)N[N+](=O)[O-])o2)c([N+](=O)[O-])c1 33685484 XNLZHAIQQMPLNI-CHHVJCJISA-N 348.275 1.293 30 40 EDEB CC(=O)O[C@@H]1C=C(CO)C(=O)[C@H](OC(=O)CC(C)C)[C@H]1C(C)C 35457742 IVEJMWCGEFICJC-UKPHBRMFSA-N 326.389 1.650 30 40 EDEB biogenic,in-vitro C=CCN1CCO[C@H]2CN(C(=O)c3ncnc(C)c3C)CC[C@H]2C1 1565548576 FQJCJHYZOOXFRA-HOTGVXAUSA-N 330.432 1.442 30 40 EDEB Cn1c(=O)c2c(SCC#N)nc(C3CCCC3)nc2n(C)c1=O 4341273 XKFRQPONIUUKND-UHFFFAOYSA-N 331.401 1.300 30 40 EDEB N#Cc1ccc(N2C[C@H]3CN(C(=O)C4CC(F)(F)C4)C[C@H]3C2)nc1 1065984630 DDOKIJGTSWEWEA-OKILXGFUSA-N 332.354 1.893 30 40 EDEB O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCCO3)n1nnnc1N2 32679800 ZEZGERLJQRQFKZ-OAHLLOKOSA-N 325.328 1.466 30 40 EDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 40116158 QHHVNDXYMYZIRA-UHFFFAOYSA-N 334.419 1.083 30 40 EDEB CS(=O)(=O)NC[C@@H]1CCCCN1Cc1cn2ccccc2c1C#N 40511269 GQAVAQOSKAWKGS-HNNXBMFYSA-N 346.456 1.715 30 40 EDEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 100937675 HDNFJRNFMRLJAU-UBQVSUSGSA-N 338.454 1.944 30 40 EDEB C[C@@]1(c2ccccn2)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O 69580550 OKXUWUPYQAYSCS-SFHVURJKSA-N 336.351 1.799 30 40 EDEB CN(C)CCCN/C(=N/c1[nH]cnc1C(N)=O)Nc1ccccc1 8695043 BUSLGLAYTXAOII-UHFFFAOYSA-N 329.408 1.150 30 40 EDEB CCNS(=O)(=O)c1ccc(F)c(C(=O)NC2(C#N)CCCC2)c1 69897754 OSYHRDHPPAPZEU-UHFFFAOYSA-N 339.392 1.690 30 40 EDEB Cn1c(C(=O)N(CCC#N)CCN2CCOCC2)cc2ccccc21 65593931 WSOMHYNDHXGHLG-UHFFFAOYSA-N 340.427 1.866 30 40 EDEB Cc1c(N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc(C#N)cc1[N+](=O)[O-] 68658393 UKVOGTAOVZCNIL-INIZCTEOSA-N 344.371 1.603 30 40 EDEB COc1ccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc1OC 16776895 OKGDVBYRKMBDTQ-RQZCQDPDSA-N 331.376 1.926 30 40 EDEB Cn1c(Nc2cc(F)cc(N3CCCC3)c2)c(C#N)c(=O)n(C)c1=O 69351951 UPFUGSAXQCPCTM-UHFFFAOYSA-N 343.362 1.439 30 40 EDEB Cc1nnc(N2CCC[C@H]2C(=O)N2CCSCC2)c(C#N)c1C 71904186 WBZSHGOMZSNDBU-AWEZNQCLSA-N 331.445 1.509 30 40 EDEB C#Cc1cccc(N(CC(=O)NC)C(=O)CCCn2ccnc2C)c1 72290199 GQRSRQDSNMGBJT-UHFFFAOYSA-N 338.411 1.732 30 40 EDEB Cn1cc(N2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2=O)cn1 79021876 WBMKZINOXFFVHG-UHFFFAOYSA-N 326.316 1.053 30 40 EDEB CC(C)(CN/C=C1\C(=O)Oc2ccccc2C1=O)N1CCOCC1 1547200839 KAKCAZLKXWYCFX-KAMYIIQDSA-N 330.384 1.373 30 40 EDEB COc1cc2c(cc1C=Nn1c(O)nc3ccccc3c1=O)OCO2 409354059 XLNRUZFZRVIKPQ-UHFFFAOYSA-N 339.307 1.722 30 40 EDEB CN(C)C(=O)CC1CCN(C[C@@H](O)COc2ccccc2C#N)CC1 527564649 NNGGFTRKUGZOOC-QGZVFWFLSA-N 345.443 1.488 30 40 EDEB CCCC(=O)NC/C(O)=N/S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 78556465 XOFXNVZZTDOIKT-UHFFFAOYSA-N 343.361 1.297 30 40 EDEB C#CCn1cc(CN(C)S(=O)(=O)C2=Cc3ccccc3OC2)cn1 195578826 BQBLPAPKWFSHFG-UHFFFAOYSA-N 343.408 1.711 30 40 EDEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)c2ccoc2)C3)nc1 96109103 OOTATDSWMFPZEG-QAPCUYQASA-N 339.351 1.714 30 40 EDEB C[C@@H](NC(=O)c1cc(N2CCOCC2)ncn1)c1ccc(C#N)cc1 600989874 KZZIOUDTUVPDGV-CYBMUJFWSA-N 337.383 1.676 30 40 EDEB CC[C@@H](CC#N)NS(=O)(=O)c1ccc(C#N)cc1NCCCO 1615053416 RVQHOKIUTCAKNF-ZDUSSCGKSA-N 336.417 1.323 30 40 EDEB COc1ccc(OC)c(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 7615851 AMJFRYBUMNDXBZ-UHFFFAOYSA-N 341.367 1.993 30 40 EDEB CC[C@@H]1Cc2c(nc(N)c3c(N)nc(N4CCOCC4)c(C#N)c23)O1 20268330 URTHODOUMRXRFX-SECBINFHSA-N 340.387 1.216 30 40 EDEB Cc1cc(C(=O)[C@@H](C#N)C(=O)NC2CCCC2)ccc1-n1cncn1 102708140 PVJBXZAXXROOTL-OAHLLOKOSA-N 337.383 1.957 30 40 EDEB COc1ccc(/C=N/NC2=NC(=O)C[C@@H](C(=O)O)S2)cc1OC 500756 OKHRAHQJUGNFIV-BXRZMRDGSA-N 337.357 1.100 30 40 EDEB Cc1nn2c(nnc3c(=O)n(/N=C/N(C)C)cnc32)c1-c1ccccc1 101451899 RGAGYMCUDMKIJT-VXLYETTFSA-N 348.370 1.163 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 108550995 NDGRDJMFIIIHCF-JYYKQJSQSA-N 328.459 1.292 30 40 EDEB N#Cc1ccnc(N2CCN(Cc3nc(-c4ccccn4)no3)CC2)c1 48324743 SXTWLLFYUJFSAD-UHFFFAOYSA-N 347.382 1.720 30 40 EDEB COc1cc(Br)c(F)cc1S(=O)(=O)N[C@@H](C)C#N 96001671 LZLDSPLCAZLVAA-LURJTMIESA-N 337.170 1.787 30 40 EDEB C=CCSCC(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1 71850973 JKUIQDAKAAPYEI-UHFFFAOYSA-N 347.484 1.366 30 40 EDEB N#CCCn1ncc2c(N[C@@H]3CCCN(c4ncccn4)C3)ncnc21 97199685 CDLGDRWLUHYUAG-CYBMUJFWSA-N 349.402 1.611 30 40 EDEB CC(C)N1C(=O)N[C@@]2(CCN(CCOc3ccccc3C#N)C2)C1=O 84597365 HUJRYRULQSKWTN-GOSISDBHSA-N 342.399 1.342 30 40 EDEB C#Cc1cccc(N(CC)C(=O)c2ccc(CNS(C)(=O)=O)o2)c1 84758081 FRDNVBGVPWMEFL-UHFFFAOYSA-N 346.408 1.977 30 40 EDEB N#CCCNC(=O)CN1CCC(NC(=O)NC2CCCCC2)CC1 55028697 AXBDEUSSEUUJSN-UHFFFAOYSA-N 335.452 1.113 30 40 EDEB O=S1(=O)N=C(N(CCO)/N=C/c2ccc(F)cc2)c2ccccc21 89376 UUMNNCDZQZOCPM-WOJGMQOQSA-N 347.371 1.603 30 40 EDEB Cc1cc(Br)ccc1N/N=C1/C(=O)NC(=O)N=C1O 16282404 WTSXMNCJOBYJME-UHFFFAOYSA-N 325.122 1.732 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](Oc3cccnn3)C2)cc1 225458669 XTELNJKYDKGHIQ-CQSZACIVSA-N 344.396 1.580 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1c2c(nn1C)CCC2 75123533 OZKUERCVWABOOX-UHFFFAOYSA-N 339.399 1.657 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCCC2)c1 58197254 WFRBXHZDUHVGCT-INIZCTEOSA-N 347.440 1.724 30 40 EDEB Cc1cc(NC(=O)Cc2ccc(-n3cnnn3)cc2)n(CCC#N)n1 65566037 AAGIXJOBWKVFKV-UHFFFAOYSA-N 336.359 1.262 30 40 EDEB Oc1ccc(/C=N/n2c(S)nnc2-c2n[nH]c3c2CCC3)cc1O 5626209 BLBPKVXIDCXLIK-FRKPEAEDSA-N 342.384 1.739 30 40 EDEB COC(=O)NC1(C(=O)NCCNc2cccc(F)c2C#N)CCCC1 69812820 QTJZAETXMYZUIX-UHFFFAOYSA-N 348.378 1.894 30 40 EDEB C#CCN(Cc1cn(C)nc1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 97230868 NXYMHMCQQLIAKN-KRWDZBQOSA-N 343.452 1.709 30 40 EDEB CCc1nnc(Nc2cnn(CC(=O)N(C)C)c2)c(C#N)c1CC 95412030 HSWASPYUWZIFEU-UHFFFAOYSA-N 327.392 1.501 30 40 EDEB C[C@H]1CN(C(=O)c2ccc(CN=C(N(C)C)N(C)C)cc2)C[C@H](C)O1 225547499 ONMZHEXZPMYVPX-GJZGRUSLSA-N 346.475 1.915 30 40 EDEB C=CCn1c2c(ccc1=O)C[C@@H](NC(=O)NCc1cccnc1)CC2 96189708 MRQPDNOYMBGLFF-INIZCTEOSA-N 338.411 1.786 30 40 EDEB Cc1c(/C(O)=N/S(=O)(=O)c2cn(C)c3ccccc23)cnn1C 96485700 RMYJSOIDMMRBFI-UHFFFAOYSA-N 332.385 1.914 30 40 EDEB C[C@H](O)[C@@H]1CCN(C(=O)N[C@@H]2CCCN(c3ccccc3C#N)C2)C1 252535712 GQZKXJVQWMBWKS-USXIJHARSA-N 342.443 1.939 30 40 EDEB COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1 5156957 DOKXPMDMFWGCOR-LLVKDONJSA-N 325.365 1.388 30 40 EDEB COc1ccc(CC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1OC 6424300 NCXVLZZNNJMSJC-GOSISDBHSA-N 348.399 1.844 30 40 EDEB C#CCn1/c(=N\C(=O)c2cnccn2)sc2cc3c(cc21)OCO3 38875931 GPMUAZWGLLRTPZ-KNTRCKAVSA-N 338.348 1.596 30 40 EDEB O=C(O)C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2[N+](=O)[O-])NC1=O 6528515 VHRFBVZBESDMRI-IAJATYDASA-N 348.340 1.656 30 40 EDEB CNC(=O)Cn1cnc(/N=C(\O)[C@@H]2Cc3cc(C)c(C)cc3O2)n1 80633407 BTGUJOQUGVIJDZ-ZDUSSCGKSA-N 329.360 1.233 30 40 EDEB CC[C@@H](CO)NC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 4074102 HJEYFUGZUBXHKS-FONIOUKFSA-N 337.460 1.874 30 40 EDEB biogenic COCCN1C[C@H](C(=O)[C@H](C#N)c2nc3ccccc3s2)CC1=O 69775831 NEQSAOOADYRGAP-NEPJUHHUSA-N 343.408 1.967 30 40 EDEB COC(=O)c1ccc(/C=N/n2c(S)nnc2-c2cc(C)n[nH]2)cc1 5625917 MJFLXUQRBBAKCD-LZYBPNLTSA-N 342.384 1.934 30 40 EDEB CC(=O)c1cccc(NC(=O)[C@H](C)O/N=C(/N)[C@@H](C)n2ccnc2)c1 72286199 KFUVYNUVFNXEKW-YPMHNXCESA-N 343.387 1.963 30 40 EDEB COc1ccc(O)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 409176173 JKOZGBMFMXEINK-GLOKOYEVSA-N 338.363 1.788 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@@H]1S(C)(=O)=O 218318441 SIHQZITVUUPITA-MBNYWOFBSA-N 327.789 1.923 30 40 EDEB N#CC1(CS(=O)(=O)NC2CCN(c3cccnn3)CC2)CCCC1 330296517 GGYBHNJYYFJQGQ-UHFFFAOYSA-N 349.460 1.449 30 40 EDEB CN(C)CC(=O)N1Cc2cccn2C[C@H](Oc2ccc(C#N)cn2)C1 247984134 KENCVHNEWMHZJC-INIZCTEOSA-N 339.399 1.106 30 40 EDEB C=C1[C@H](C(=O)N2CCCSCC2)[C@H]1C(=O)N1CCCSCC1 585121358 NEQRJDVRYIMAPI-KBPBESRZSA-N 340.514 1.720 30 40 EDEB COC[C@]1(C(N)=O)CCCN1C(=O)c1ccc(C2(C#N)CC2)cc1 591663513 PBDNMOLMWAFNJP-SFHVURJKSA-N 327.384 1.348 30 40 EDEB C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1 575425362 YNCFSUCCNDDUSF-AWEZNQCLSA-N 347.433 1.580 30 40 EDEB CCn1ccnc1[C@@H]1OCCC[C@H]1C(=O)N1CCN(CC#N)CC1 597274570 QBDLICSLVXYABG-HUUCEWRRSA-N 331.420 1.038 30 40 EDEB CC(C)(C)OC(=O)N1CCn2cc(B3OC(C)(C)C(C)(C)O3)nc2C1 310007047 IFPQPNKCAUMPJS-UHFFFAOYSA-N 349.240 1.933 30 40 EDEB CN(C)c1cc(C#N)cc(C(=O)N2CCCC[C@H]2c2nc(O)n[nH]2)c1 569217047 GKORJVBOFCFIBJ-AWEZNQCLSA-N 340.387 1.815 30 40 EDEB C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21 257053066 KHSCYOFDKADJDJ-NYXISSTPSA-N 346.379 1.058 30 40 EDEB endogenous,in-man CC(=O)N1CCc2c(sc(NC(=O)C3=COCCO3)c2C#N)C1 4275233 PEMXQCZJEMOOCY-UHFFFAOYSA-N 333.369 1.351 30 40 EDEB C#CCSc1nc(C2CCCC2)nc2c1c(=O)n(C)c(=O)n2C 4341252 QLSKFDVIUAXPHU-UHFFFAOYSA-N 330.413 1.410 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@@H]1c1ccc2c(c1)OCO2 34874 VLMGQLUIYRCYFD-CQSZACIVSA-N 333.296 1.174 30 40 EDEB N#CCc1ccc(OC[C@H](O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 40465649 KKYPFGZAOPZLSN-OIISXLGYSA-N 342.395 1.668 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1nc(-n2nc(C)cc2C)ccc1Cl 101112080 KKSCDHYGHQEDKM-SNVBAGLBSA-N 331.763 1.606 30 40 EDEB C[C@H](NC(=O)c1ccc(S(=O)(=O)NCC#N)cc1)c1ccccc1 8327495 ARBDLXLGUBYQHP-ZDUSSCGKSA-N 343.408 1.979 30 40 EDEB C[C@]1(C2CC2)NC(=O)N(C[C@H](O)COc2ccc(C#N)cc2)C1=O 21559161 DDTIWGYNTGLZBC-SUMWQHHRSA-N 329.356 1.018 30 40 EDEB Cc1ccc(/C(O)=N/S(=O)(=O)c2cccc(S(C)(=O)=O)c2)o1 54487530 HWUVZUAHPJAIRF-UHFFFAOYSA-N 343.382 1.685 30 40 EDEB CC1CCN(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)CC1 44907617 BWLJBFAXCWELAF-UHFFFAOYSA-N 349.460 1.052 30 40 EDEB CCOC(=O)C1=C(C)NC(=NC#N)N[C@@H]1c1ccc(O)c(OCC)c1 408732871 ZZMOMTUJINCDNP-OAHLLOKOSA-N 344.371 1.699 30 40 EDEB Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N(C)Cc1cccc(C#N)c1 65519106 CMKTZRNXZGUFHK-UHFFFAOYSA-N 349.394 1.712 30 40 EDEB C/C=C/c1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c(OC)c1 14212859 KLDLOGQMDDVUMK-AATRIKPKSA-N 327.340 1.790 30 40 EDEB N#CCN1CCC(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)CC1 69594858 FSAIBDUPDVIQSV-AWEZNQCLSA-N 346.456 1.457 30 40 EDEB Cc1cc(C)n(C[C@H]2CN(CC(=O)NC3(C#N)CCCC3)CCO2)n1 69349958 CVTXOVUCDDUWRN-MRXNPFEDSA-N 345.447 1.153 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ncccc2C)c1 9517041 ZBKXGPNYEUOETA-UHFFFAOYSA-N 329.381 1.554 30 40 EDEB CC(=O)N1CC[C@H](N[C@@H](C)C(=O)NC2(C#N)CCCCC2)[C@H](C)C1 95402465 GLEKHNVFOLPSCH-YCPHGPKFSA-N 334.464 1.564 30 40 EDEB CCN1CC[C@H](N/C(=N/C)NCc2cccc(N(C)C)n2)C[C@@H]1C 95974609 BIENHSWVTNWOHW-GJZGRUSLSA-N 332.496 1.685 30 40 EDEB COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)OC(C)C 408604665 WAJSNBHKLBUNDU-FRKPEAEDSA-N 325.390 1.193 30 40 EDEB COc1cc2c(cc1C=NN1C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C1=O)OCO2 409405984 JDLJBBZSVIRPSQ-VUKUWZNJSA-N 340.335 1.565 30 40 EDEB C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)c1cc(C)n[nH]1)C2 96229634 UHVIYTHGEMKXGQ-GOSISDBHSA-N 345.447 1.041 30 40 EDEB O=c1c2ccccc2ncn1C/C(O)=N/c1nc([C@@H]2CCCO2)n[nH]1 95473556 RVSHVQFZCZOSQV-LBPRGKRZSA-N 340.343 1.654 30 40 EDEB C=CCNC(=O)C1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1 243111063 JEQDAXFXBSDHHG-UHFFFAOYSA-N 332.400 1.858 30 40 EDEB CCc1ncc(C(=O)NS(=O)(=O)Cc2ccccc2C#N)s1 65041961 ZZGMAJXDOYUBLO-UHFFFAOYSA-N 335.410 1.837 30 40 EDEB Cc1nc2ccc(N3CCN(c4ccc(C#N)cn4)CC3)nn2c1C 2087000723 FXBZQBXBGPKZPG-UHFFFAOYSA-N 333.399 1.939 30 40 EDEB CC1(C)[C@@H]2C[C@H](OS(C)(=O)=O)[C@]1(C)C[C@@H]2OS(C)(=O)=O 100746635 MNGOQUWYJVFNKE-WDCWCFNPSA-N 326.436 1.132 30 40 EDEB COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S1 21132706 KIJPITMWIDKVQK-CYBMUJFWSA-N 349.412 1.452 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 108550999 NDGRDJMFIIIHCF-WQCCGRNFSA-N 328.459 1.292 30 40 EDEB CN(CCC#N)C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 3213111 GVHIJJFUONFKDA-UHFFFAOYSA-N 341.458 1.521 30 40 EDEB N#Cc1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N)c1 6335425 FKOUBPOZSYYFSD-UHFFFAOYSA-N 340.295 1.844 30 40 EDEB CCO[C@H]1CCCN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)C1 71825572 URYMEYQYWHHOHV-AWEZNQCLSA-N 331.416 1.824 30 40 EDEB CCCc1n[nH]c([C@@H]2CN(C(=O)c3ccc(C#N)c(C)n3)CCO2)n1 76046047 XUKJLQWUAXUSCX-AWEZNQCLSA-N 340.387 1.546 30 40 EDEB C=C(Br)CNC(=O)N1CCS(=O)(=O)[C@H](C)[C@@H]1C 77350058 YYYJZBPULYZBKE-DTWKUNHWSA-N 325.228 1.112 30 40 EDEB COc1cccc(NC(=O)CN(C)CC(=O)NC2(C#N)CCCC2)c1 8065819 LZJDEEDBIBGPFE-UHFFFAOYSA-N 344.415 1.518 30 40 EDEB Cc1ccn(-c2ccc(N3CCN(c4cnccc4C#N)CC3)nn2)n1 569184320 ZSIGHAYUDSURLF-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB C=CCS(=O)(=O)N1C[C@@H](c2cccnc2)[C@@]2(CCCC(=O)N2)C1 19016131 UVHOXUSGONUXFF-GOEBONIOSA-N 335.429 1.036 30 40 EDEB CS(=O)(=O)NC1CC2(CCN(C(=O)c3cccc(C#N)c3)C2)C1 108531956 FVMHJJHHLLJOCU-UHFFFAOYSA-N 333.413 1.102 30 40 EDEB C[C@H](Cn1ccnc1)NC(=O)N1CCN(c2cc(C#N)ccn2)CC1 47027714 VFBWPHJBDPPGKC-CQSZACIVSA-N 339.403 1.070 30 40 EDEB CN(CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1cccs1 22394104 VNPHNRQCVJVZJE-UHFFFAOYSA-N 335.410 1.879 30 40 EDEB O=C(NCC/C(O)=N/c1nc(-c2ccccn2)n[nH]1)c1ccco1 44944182 KPZPUZJPBWWCCB-UHFFFAOYSA-N 326.316 1.868 30 40 EDEB O=C(NCC/C(O)=N/c1nc(-c2ccccn2)n[nH]1)c1ccoc1 44978214 VKLKKMPXMZUHGJ-UHFFFAOYSA-N 326.316 1.868 30 40 EDEB Cc1cc(=O)[nH]c(/N=C(\N)N2CCC(Cc3ccccc3)CC2)n1 13570493 UPXGLDJRUSMDAS-UHFFFAOYSA-N 325.416 1.979 30 40 EDEB CCCC/N=C(/NCCOC)NCc1cccnc1OCCOC 69514292 DDQCRUBQYJZTGV-UHFFFAOYSA-N 338.452 1.589 30 40 EDEB Cc1nc2c(c(C)c1CC(=O)Nc1cccc(C#N)c1)c(=O)[nH]n2C 65513403 RQMLWKNVHVUCEZ-UHFFFAOYSA-N 335.367 1.931 30 40 EDEB C=CCNC(=O)[C@H](C)NS(=O)(=O)c1cc(Cl)ccc1OC 408601250 AOYWRNBRDQSDNR-VIFPVBQESA-N 332.809 1.318 30 40 EDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 35828070 XKVCDNGRLLSLFT-XTDOFWJNSA-N 337.379 1.099 30 40 EDEB C=CCN(CCc1nc(-c2ccccc2)no1)[C@H]1CCS(=O)(=O)C1 77284345 YTBMPSYEDMKSJY-HNNXBMFYSA-N 347.440 1.954 30 40 EDEB C#C[C@H](NC(=O)Cc1nnc(-c2ccccc2OC)o1)[C@H]1CCCO1 585117861 BFRYKXVVMUJDDJ-DZGCQCFKSA-N 341.367 1.585 30 40 EDEB C/N=C(/NCCc1ccco1)NC[C@@H]1CCCN(c2ncccn2)C1 153455531 DIVOQDDOAWDUHK-HNNXBMFYSA-N 342.447 1.694 30 40 EDEB CC(=O)OC[C@@H](C(=O)OC1C[C@@H]2N[C@H](C1)[C@@H]1O[C@@H]21)c1ccccc1 256352747 DJAUMZBNIYQAMW-GGYYKDEXSA-N 331.368 1.147 30 40 EDEB in-vitro C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCC[C@@H]2C)c1 16230381 GSUGAXPYVBOUNB-XJKSGUPXSA-N 334.441 1.907 30 40 EDEB C/N=C(/NCC(=O)N1CCc2sccc2C1)NCc1ccccc1 89597921 HZLNWXIXFADSNL-UHFFFAOYSA-N 342.468 1.998 30 40 EDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)[C@H]1C=C[C@H]2C1 101021082 LPQHEYAJXPEHFV-VYAZCRPCSA-N 327.296 1.441 30 40 EDEB COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1S(N)(=O)=O 6552788 AGWHGZMIACBWGI-UHFFFAOYSA-N 331.353 1.467 30 40 EDEB COc1cccc(COC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)n1 75611070 VHBFNKHHAIQPCR-UHFFFAOYSA-N 341.367 1.943 30 40 EDEB c1ccc(NCCN/C(=N/C[C@@H]2CCCO2)NC[C@@H]2CCCO2)nc1 73513882 JBNAGGFNYFQFQV-HOTGVXAUSA-N 347.463 1.387 30 40 EDEB C=CCNC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 113968166 AZKLLYSUKIDKOQ-UHFFFAOYSA-N 326.418 1.544 30 40 EDEB CC1(C)OC[C@@H]2C[C@@]21NC(=O)Nc1cnn(-c2ncccc2C#N)c1 529062366 PWLKKYJGPKAOMA-YVEFUNNKSA-N 338.371 1.828 30 40 EDEB Cc1nnc(N/N=C\c2cc3c(cc2Br)OCO3)n1N 33898630 XLZVUEGFCCHHIQ-CPSFFCFKSA-N 339.153 1.238 30 40 EDEB CN1CCC[C@H](CN(C)CCS(=O)(=O)c2ccc(C#N)cc2)C1 81513527 LWJGHPYJHUADPI-INIZCTEOSA-N 335.473 1.606 30 40 EDEB C=CCn1c(SCCN2CCOCC2)nnc1-c1ccccn1 584908097 YGYFYISBMDYCGU-UHFFFAOYSA-N 331.445 1.950 30 40 EDEB CC(C)(C)OC(=O)[C@@]1(C)CCCN1CC(=O)N[C@@](C)(C#N)C1CC1 585123437 FBDMFLGXYHCRMK-ZWKOTPCHSA-N 335.448 1.991 30 40 EDEB COC(=O)c1c(C)[nH]c(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1C 48341727 WMXQFOYGBCSARJ-UHFFFAOYSA-N 342.355 1.346 30 40 EDEB C=CCNC(=O)c1ccccc1NC(=O)c1cccc(-n2cnnn2)c1 25256551 YXBDEABSZQWPEU-UHFFFAOYSA-N 348.366 1.830 30 40 EDEB CCOc1ccc(C(=O)NC/C(O)=N/c2ncn[nH]2)cc1OCC 23141955 IKUBSTIRLZVYHN-UHFFFAOYSA-N 333.348 1.620 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1 34868 ACCRQIAOUWGZJF-MRXNPFEDSA-N 330.384 1.303 30 40 EDEB Cc1nc2ccccc2nc1Cn1c(=O)c(C#N)c2n(c1=O)CCC2 32765016 WWRSQQSHTOZCGC-UHFFFAOYSA-N 333.351 1.128 30 40 EDEB C=CCOc1c(CN2CCn3c(CO)nnc3C2)cccc1OC 57823003 SAPAYBCUNSJMHY-UHFFFAOYSA-N 330.388 1.360 30 40 EDEB COc1cc(C#N)ccc1OCC(=O)NC(=O)NCc1ccco1 3374692 IXJOKWBSUZXHHZ-UHFFFAOYSA-N 329.312 1.565 30 40 EDEB COc1ccc(C(N)=O)c(OCC(=O)NC2(C#N)CCCCCC2)c1 48231091 WSMQAVKFMHZXJW-UHFFFAOYSA-N 345.399 1.906 30 40 EDEB Cc1cc(C)n(CC(=O)Nc2ccc3nc(O)[nH]c3c2)c(=O)c1C#N 409412662 WDERGKSORWULJL-UHFFFAOYSA-N 337.339 1.557 30 40 EDEB Cn1cc([C@@]2(C)CN(C(=O)NCC#Cc3ccccc3)CCO2)cn1 98020267 MGGFPMHRWQWTAP-LJQANCHMSA-N 338.411 1.729 30 40 EDEB CC(=O)N1CCN([C@H]2CN(Cc3ccccc3C#N)C[C@@H]2C)CC1 78896045 BCOZRICNIQOZFF-KXBFYZLASA-N 326.444 1.543 30 40 EDEB O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1 31623581 FLTROOVWBOUPBM-NVNXTCNLSA-N 349.324 1.636 30 40 EDEB Cc1noc([C@@H]2CCN(/C(O)=N/[C@H]3CCN(c4ccccn4)C3)C2)n1 329045897 JMPFDJWHHRCDDA-KGLIPLIRSA-N 342.403 1.755 30 40 EDEB CNC(=O)C[C@]1(O)CCCN(C(=O)c2ccc(C3(C#N)CC3)cc2)C1 591671494 UUJVQFVCDXSTNR-LJQANCHMSA-N 341.411 1.345 30 40 EDEB CCO[C@@H]1CCCN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)C1 71825571 URYMEYQYWHHOHV-CQSZACIVSA-N 331.416 1.824 30 40 EDEB C[C@@H](C(=O)OCc1cccc(C#N)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102771608 MKCYUVHBOYVYCB-VBNZEHGJSA-N 338.363 1.941 30 40 EDEB CN(C)c1cc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)ccn1 47074905 QLACZGPKLUQCFG-UHFFFAOYSA-N 336.399 1.377 30 40 EDEB N#C[C@]12C(=O)NC(=O)[C@]1(C#N)[C@@H]1C=C[C@H]2[C@H]2C(Br)=C[C@@H]21 104284339 IWHHHNOLCACJGE-SXUTZOOKSA-N 330.141 1.003 30 40 EDEB CC(C)CCS(=O)(=O)C/C(O)=N/c1nc(-c2ccccn2)n[nH]1 53527777 KBCRIFSYHUNZKV-UHFFFAOYSA-N 337.405 1.916 30 40 EDEB Cc1nnc(CN(C)[C@H]2CCN(Cc3cc(C#N)ccc3F)C2)n1C 89736023 IXRJBVDQXULRSZ-INIZCTEOSA-N 342.422 1.841 30 40 EDEB N#Cc1cccnc1NC[C@H]1CCN(CC(=O)Nc2nncs2)C1 65512083 VMGZORWXRUNEBD-LLVKDONJSA-N 343.416 1.177 30 40 EDEB Cc1ccc(N(CCC#N)S(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1 65502310 YQLJXZBJOHEWTN-UHFFFAOYSA-N 346.412 1.541 30 40 EDEB CCOc1ccc(N/C(N)=N/c2nc(C)c(CC#N)c(=O)[nH]2)cc1 20503585 GGNYHUXVVNAXJF-UHFFFAOYSA-N 326.360 1.601 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)/C=C/c2ccc(C(N)=O)cc2)CC1 78986261 DEPWEMTYNDBFND-JZLODUJNSA-N 340.427 1.491 30 40 EDEB C=CCNC(=O)[C@H](C)N(C)C[C@@H](c1cccs1)N1CCOCC1 89478604 RZYVVHCELDNOBM-GJZGRUSLSA-N 337.489 1.744 30 40 EDEB N#Cc1ccc(O[C@@H]2CCN(S(=O)(=O)[C@H]3C[C@@H]4CC[C@H]3C4)C2)nc1 333149710 KLVRPDQUWBRVLG-BVUBDWEXSA-N 347.440 1.925 30 40 EDEB COc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1OCC#N 5879196 WWVYTMPCSWOQFW-UHFFFAOYSA-N 329.312 1.031 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(CNC(=O)C2CCCC2)cc1 100779460 VEURVIPHTORSFE-HNNXBMFYSA-N 327.384 1.561 30 40 EDEB CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1 4814195 UTDXBQXESBMQAD-CYBMUJFWSA-N 341.367 1.727 30 40 EDEB CN(CC(=O)NC1(C#N)CCCC1)[C@H]1CCN(c2ccccc2)C1=O 71893025 OPXYGJDDZKDEAC-INIZCTEOSA-N 340.427 1.676 30 40 EDEB COc1ccccc1N1/C(=N\C(C)=O)S[C@H]2CS(=O)(=O)C[C@@H]21 101307100 DLXKFWXQEHCVPV-VKLZKGDYSA-N 340.426 1.317 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1NC[C@H]([C@H]1CCOC1)N1CCOCC1 24203870 GZDQJIAJIRZRSJ-SUMWQHHRSA-N 346.387 1.616 30 40 EDEB O=C(C#Cc1ccccc1)NCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 102684377 QWBZOJPHFDLVRQ-CAMMJAKZSA-N 348.402 1.352 30 40 EDEB C=CCN(CC(=O)NC1CCN(C(C)=O)CC1)Cc1ccccc1F 58200956 QRVFXDOJGJSUIX-UHFFFAOYSA-N 347.434 1.941 30 40 EDEB C=CCNC(=O)c1nc(C(=O)N[C@@H](CC(C)C)C(=O)OC)cs1 62640097 ZYTBOXVQTHICAN-JTQLQIEISA-N 339.417 1.376 30 40 EDEB O=[N+]([O-])c1ccc(N2CCNCC2)cc1N/N=C1/CN2CCC1CC2 4187796 VUNVISCHTOJBHH-SILNSSARSA-N 344.419 1.498 30 40 EDEB CN(CCC#N)S(=O)(=O)NC[C@@H]1CCCN1C(=O)OC(C)(C)C 69627388 YAOKVYQAYQTPQU-LBPRGKRZSA-N 346.453 1.066 30 40 EDEB C=C(Cl)COC(=O)[C@H](c1ccccc1)N1CCS(=O)(=O)CC1 69616627 GQPBTYLGASVQFH-AWEZNQCLSA-N 343.832 1.754 30 40 EDEB N#C[C@@H](c1ccccc1)N1CCN(C(=O)c2n[nH]cc2[N+](=O)[O-])CC1 97143491 NPDRPRKMYQCFSZ-ZDUSSCGKSA-N 340.343 1.341 30 40 EDEB N#Cc1ccc2c(c1)/C(=C1\C=CC(CN3CCOCC3)=CN1)C(=O)N2 141742530 JULOXTBHCHEFBE-ZCXUNETKSA-N 334.379 1.597 30 40 EDEB in-vitro O=c1c2ccccc2ncn1C/C(O)=N/c1nc([C@H]2CCCO2)n[nH]1 95473557 RVSHVQFZCZOSQV-GFCCVEGCSA-N 340.343 1.654 30 40 EDEB CCn1cc(O[C@@H]2CN(c3nc(C)c(C#N)cc3Cl)C[C@H]2O)cn1 599112676 BACXSOAUWOSKEI-HUUCEWRRSA-N 347.806 1.760 30 40 EDEB C=CCCS(=O)(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1 585141112 PJYDTBNYLFZFMC-UHFFFAOYSA-N 330.431 1.872 30 40 EDEB N#Cc1ccc(CN2CCCN(c3ncnc4[nH]cnc34)CC2)cc1 47509959 IFBAHBPMTYYDKE-UHFFFAOYSA-N 333.399 1.937 30 40 EDEB Cc1ccc(S(=O)(=O)N=C2NCN(Cc3ccco3)CN2)cc1 19323787 FFORPOPCWBOQJE-UHFFFAOYSA-N 334.401 1.243 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1 101276785 YFSPXXBZIYXLRM-FEFBVGIVSA-N 338.454 1.612 30 40 EDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cccs1 6308072 HZEHJPBQWCSZNP-LLVKDONJSA-N 345.380 1.685 30 40 EDEB CCN1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101314852 SKXBOKJUOQMPIR-SAFUZZNQSA-N 338.454 1.346 30 40 EDEB Cn1cc(CN2CCCN(C(=O)c3cccc(CC#N)c3)CC2)cn1 69771445 IYORHEAPDGLLCK-UHFFFAOYSA-N 337.427 1.834 30 40 EDEB CCN(CC(=O)NC(C)C)S(=O)(=O)c1cc(Cl)ccc1C#N 32825611 JKXZROJEBOLGJS-UHFFFAOYSA-N 343.836 1.747 30 40 EDEB N#Cc1cccc(S(=O)(=O)Nc2cccnc2N2CCOCC2)c1 69870483 FWFRQZVOHQCQCK-UHFFFAOYSA-N 344.396 1.591 30 40 EDEB N#C[C@H](C(=O)CN1CCCCCCC1=O)C(=O)NC1CCCCC1 102765862 LTUTUFXHCNZSEQ-OAHLLOKOSA-N 333.432 1.937 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1 101309441 PHJHCUYAXUGQGA-RNJZADNYSA-N 338.454 1.925 30 40 EDEB CC(C)NC(=O)[C@@H](C#N)C(=O)[C@H]1CCCN(C(=O)c2ccccc2)C1 102762036 CICUEIBFAKSOAL-HOTGVXAUSA-N 341.411 1.772 30 40 EDEB N#Cc1ccnc(N2CCN(S(=O)(=O)c3cccs3)CC2)c1 24442331 DGTDLMHLEJQQBA-UHFFFAOYSA-N 334.426 1.526 30 40 EDEB CC(C)N(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1ccc(C#N)cc1 58343008 ZEGZZBLNKYMKDX-INIZCTEOSA-N 349.456 1.072 30 40 EDEB N#Cc1ccc(N2C[C@@H]3OCC(=O)N(Cc4ccccc4)[C@@H]3C2)nc1 67897356 ZFXGXMYSYUUOTL-SJORKVTESA-N 334.379 1.569 30 40 EDEB biogenic,in-vitro CCNC(=S)N/N=C/c1ccc(OCC(=O)O)c(OCC)c1 409372503 LIVZHNADJMUDMV-LZYBPNLTSA-N 325.390 1.367 30 40 EDEB CC(C)(C)N1CNC(=NS(=O)(=O)c2ccc(Cl)cc2)NC1 30874869 QVAOXMNHWQJVAC-UHFFFAOYSA-N 330.841 1.593 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2cc3ccccn3c2)C1 225801937 PJQJMBDTHUDCEE-OAHLLOKOSA-N 333.351 1.894 30 40 EDEB COc1cc(N2CC[C@]3(CC(=O)N(c4cccc(C#N)c4)C3)C2)ncn1 96238875 FDSIATYYABDYBN-IBGZPJMESA-N 349.394 1.990 30 40 EDEB Oc1cccc(/C=N/NC(=S)N/N=C/c2cccc(O)c2O)c1O 3320264 UPXCVSLIDWOSRP-GDWCLCACSA-N 346.368 1.341 30 40 EDEB Cc1nc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)nc(O)c1F 1888853950 GKCYKVZQTGNZKJ-UHFFFAOYSA-N 341.346 1.464 30 40 EDEB Cn1cnc2c(N3CCC[C@H](COc4cc(C#N)ccn4)C3)ncnc21 1776001800 MHJJGIDBRLCKJD-AWEZNQCLSA-N 349.398 1.925 30 40 EDEB CCCc1c(/C=N/NC(N)=S)c(OC)c2c(c1OC)OCO2 15084751 NOPPDHDHOQIXMC-OMCISZLKSA-N 325.390 1.552 30 40 EDEB Cc1ccc(C#N)c(N2CCC[C@@H](N(C)S(=O)(=O)C3CC3)C2)n1 2086887069 WBBJKBHLKOHOCY-CQSZACIVSA-N 334.445 1.655 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 18117495 KXAFSTSSWMNRIG-XKJOCENUSA-N 342.417 1.443 30 40 EDEB COC1=CC(=O)C([C@H](c2ccc(OC)cc2)N2CCOCC2)=CC1=O 104227134 NKYQAGJQXBIOPN-IBGZPJMESA-N 343.379 1.677 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 34913536 VGXUJDGEPRJXLN-UHFFFAOYSA-N 328.397 1.464 30 40 EDEB COCC/N=C(/N)NCc1ccc(Oc2cccc(OC)c2)nc1 58329455 HHEATLGTPZROHS-UHFFFAOYSA-N 330.388 1.933 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@H](C(N)=O)C2)cc1Cl 48230996 UHGBVXHXXSCAII-JTQLQIEISA-N 327.793 1.098 30 40 EDEB COc1ccccc1/C=N/c1ccc(S(=O)(=O)N=C(N)N)cc1 19799199 PNJWARDIDWNCRB-VCHYOVAHSA-N 332.385 1.408 30 40 EDEB CN1CCC[C@@H]1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 97145171 UPSWRWVEDACJGW-MRXNPFEDSA-N 343.387 1.209 30 40 EDEB CCC(CC)c1cc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)on1 96429703 JZJGRAJUNWAKIA-UHFFFAOYSA-N 331.376 1.459 30 40 EDEB C=C(Br)CN1CCN([C@H](C)C(=O)N2CCCCC2)CC1 95432266 NAAVCVREDMQAMT-CQSZACIVSA-N 344.297 1.914 30 40 EDEB N#Cc1ccc(NCC(=O)N[C@H](CO)[C@H](O)C2CCCCC2)cc1 585128865 PKSMCKNXLHINLY-SJLPKXTDSA-N 331.416 1.388 30 40 EDEB N#Cc1ccc(N2CCC[C@](O)(CC(N)=O)C2)c(C(F)(F)F)c1 591617786 ASJUFPOCFQSYLW-AWEZNQCLSA-N 327.306 1.784 30 40 EDEB C=CCc1c(C)nc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O 13611854 IVPNJXPYLAAUQB-UHFFFAOYSA-N 328.372 1.362 30 40 EDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)=O)N1c3ccc(C)cc3C=C[C@H]21 13689265 MRCAHFUVKMSZEB-TVFCKZIOSA-N 336.391 1.955 30 40 EDEB CN(C)CCN1C(=O)CCC12CCN(C(=O)C1(C#N)CCCC1)CC2 1565550842 GSGONRXRCMUDKK-UHFFFAOYSA-N 346.475 1.616 30 40 EDEB COc1ccc(C#N)cc1NC(=O)NCC(C)(C)N1CCOCC1 50108254 PPNYMQDNMCYTMT-UHFFFAOYSA-N 332.404 1.799 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(=O)n(C)c1 75121769 PFUGOCDGAKYURJ-UHFFFAOYSA-N 326.356 1.133 30 40 EDEB N#Cc1cnn2c(O)cc(Cn3cc(C(F)(F)F)ccc3=O)nc12 47203113 AMIBYINUGLWGGA-UHFFFAOYSA-N 335.245 1.535 30 40 EDEB Cc1ccc(C(=O)N2CCN([C@H](C)C(=O)N(C)CCC#N)CC2)cc1 52751262 DGNRLFANWKHKHB-MRXNPFEDSA-N 342.443 1.513 30 40 EDEB C[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@@H](C)O1 54563079 FBNWKULJNKNODL-ZIAGYGMSSA-N 328.416 1.805 30 40 EDEB C/C(=N\N=C1/CCc2ccccc21)c1nnn(-c2nonc2N)c1C 3889542 WGMLWURVHXXLDA-RPSHFMPKSA-N 336.359 1.700 30 40 EDEB C#CCN1CCC(C(=O)NCCNC(=O)c2ccccc2F)CC1 65574979 LPOMCISJGSDISF-UHFFFAOYSA-N 331.391 1.017 30 40 EDEB COC(=O)c1cc(F)ccc1Cn1c(=O)c(C#N)cn(C2CC2)c1=O 69559179 HRIQFRRBKWICOH-UHFFFAOYSA-N 343.314 1.191 30 40 EDEB CCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1 5738374 DWKGYZQXZUGGDM-GFQQVXNGSA-N 335.385 1.872 30 40 EDEB N#Cc1ccc(OCCOC(=O)c2cccc(-n3cnnn3)c2)cc1 9744462 NGKRPUGSIOGAJU-UHFFFAOYSA-N 335.323 1.770 30 40 EDEB Cn1ncc2c(=O)c(C(=O)N[C@H](C#N)c3ccc(F)cc3F)c[nH]c21 97080406 ASZOXSWTUYGNHD-CYBMUJFWSA-N 343.293 1.534 30 40 EDEB N#Cc1cccc(NC(=O)C(=O)N2CCC(N3CCCC3=O)CC2)c1 78556417 DEISRGQKNVGMDE-UHFFFAOYSA-N 340.383 1.110 30 40 EDEB N#Cc1c(N2CCC[C@H](CN3CCOCC3)C2)ccc([N+](=O)[O-])c1N 585132989 LNDBIRLDDKAITH-CYBMUJFWSA-N 345.403 1.597 30 40 EDEB Cc1noc(C)c1C(=O)N1CC[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]21 1889122790 DVOKRRCOTCDYLV-HUUCEWRRSA-N 337.383 1.909 30 40 EDEB N#CC1(C(=O)N2C[C@H]3OCC[C@H]3[C@H](C(=O)NCC3CC3)C2)CCCC1 1565548831 KJBBQHNDSXDINX-ARFHVFGLSA-N 345.443 1.460 30 40 EDEB N#Cc1ccc(N2CC(Cn3nc(-c4ccncc4)ccc3=O)C2)nc1 585605507 BFOGNGMEIONTPZ-UHFFFAOYSA-N 344.378 1.708 30 40 EDEB CCN1C(=O)/C(=N\NC(=S)NC[C@H]2CCCO2)c2ccccc21 100563815 DHLPWGALVNLWRQ-GMVXBXSFSA-N 332.429 1.400 30 40 EDEB Cn1cc(CN2CC[C@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)cn1 107728670 ZAESRVZPIHWFDO-AEFFLSMTSA-N 338.415 1.532 30 40 EDEB C=CCNC(=O)[C@H](C#N)C(=O)[C@@H]1CC(=O)N(c2ccccc2CC)C1 103504630 KJFOLRKKELISKL-HUUCEWRRSA-N 339.395 1.613 30 40 EDEB C=CCn1c(SCC(=O)NC(=O)NC)nnc1-c1cccs1 1016703 FOIRUVUWGNWDQV-UHFFFAOYSA-N 337.430 1.740 30 40 EDEB OCCN(CC#CC[C@@](O)(c1ccccc1)C1CCCC1)CCO 2266865 YUWZIFHFZSPRPN-HXUWFJFHSA-N 331.456 1.745 30 40 EDEB COc1ccc(O)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 409176175 JKOZGBMFMXEINK-VNJOHLQSSA-N 338.363 1.788 30 40 EDEB C=CCN(c1ccc(C(=O)NCCCOCC)cc1)S(C)(=O)=O 4816396 LNFFJHYQBPKOIF-UHFFFAOYSA-N 340.445 1.795 30 40 EDEB C=CCn1c(SCC(=O)N[C@@H](C)C2CC2)nc2ncccc2c1=O 8749214 VQUZEAPPPGIHCY-NSHDSACASA-N 344.440 1.984 30 40 EDEB COC[C@@](C)(C#N)NC(=O)COc1ccccc1Br 95449758 KXSALUKSGHRZEB-CYBMUJFWSA-N 327.178 1.873 30 40 EDEB Cn1c(=O)c2c(/C=C/c3ccccc3)c(C#N)c(N)nc2n(C)c1=O 20636238 OJEGNMNRGPJGOL-CMDGGOBGSA-N 333.351 1.256 30 40 EDEB C=CCN(C(=O)Cc1cn2ccsc2n1)[C@@H]1CCS(=O)(=O)C1 79352019 PVQCOMQABVLMSO-GFCCVEGCSA-N 339.442 1.140 30 40 EDEB C=CCN(CC=C)S(=O)(=O)c1cccc(N2C(=O)CCC2=O)c1 408722160 PROBJIYKPBXYCP-UHFFFAOYSA-N 334.397 1.703 30 40 EDEB C=CCN1/C(=N\C(=O)C(CC)CC)S[C@@H]2CS(=O)(=O)C[C@H]21 20445226 MHZCDYYESGFVEI-GHMKZFAXSA-N 330.475 1.706 30 40 EDEB CS(=O)(=O)/N=C(\O)c1ccc(Cn2cc(Br)cn2)o1 73086956 XTLQEMYYASNVCF-UHFFFAOYSA-N 348.178 1.551 30 40 EDEB Cc1nc(C)c(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)s1 225799824 ZLMPKXWIWCZDGY-LLVKDONJSA-N 329.385 1.715 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 222259358 HORONSSAEYOHFJ-WLSOYFPPSA-N 341.323 1.832 30 40 EDEB N#Cc1ccc(N2CC[C@H](C(=O)NC3CCS(=O)CC3)C2)c(F)c1 577848029 SXNXBOQUTWGZGT-XFQOAGEUSA-N 349.431 1.551 30 40 EDEB CCO/C=C/[C@@](O)(CNS(=O)(=O)CCCC#N)C(F)(F)F 585114784 ZGACRBMLAMYZDD-BREXMAIKSA-N 330.328 1.053 30 40 EDEB Cc1ccnc(CNS(=O)(=O)c2ccc(C#N)cc2NCCO)c1 1615046451 DLNYAAPLWOFWLW-UHFFFAOYSA-N 346.412 1.144 30 40 EDEB C/C(=N/NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccc[n+]([O-])n1 5892517 AUWDZKJNJNBFAD-SSZFMOIBSA-N 334.401 1.343 30 40 EDEB Cc1noc(C)c1C(=O)N1CC[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]21 1889122788 DVOKRRCOTCDYLV-CABCVRRESA-N 337.383 1.909 30 40 EDEB C=CCn1c(=O)c(C(=O)NCCN(CC)CC)c(O)c2ccccc21 100667727 IOXDGMBBSFPFJD-UHFFFAOYSA-N 343.427 1.965 30 40 EDEB C[C@H]1CCc2c(sc3ncn(CC(=O)NCCC#N)c(=O)c23)C1 31627513 BNPRCRJRDIHWCM-JTQLQIEISA-N 330.413 1.613 30 40 EDEB C#CCNC(=O)CNC(=O)Nc1c(C)cc(Br)cc1C 51615063 HFPXHMYMZOQHRJ-UHFFFAOYSA-N 338.205 1.937 30 40 EDEB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(c3ncccc3C#N)CC2)C1 52721484 DOALTZXIPLBXHQ-HOTGVXAUSA-N 341.459 1.580 30 40 EDEB O=S(=O)(/N=C(\O)c1ccc2c(c1)OCCCO2)c1cccnc1 42321924 FJLAKNFSSURHEM-UHFFFAOYSA-N 334.353 1.936 30 40 EDEB NC(=S)/C(=N/Nc1ccc(Cl)cc1)C(=O)N1CCOCC1 4468936 WRNWEMDDXTZGCV-BOPFTXTBSA-N 326.809 1.253 30 40 EDEB N#CCC[C@H](C#N)CN1CCN(C[C@H](O)COc2ccccc2)CC1 69772230 QHQLZMPGEPXWOV-MSOLQXFVSA-N 342.443 1.487 30 40 EDEB C=CCN(CC=C)C(=O)CNC(=O)c1ccc(Br)o1 78257980 HEZBAVCIWGGIIE-UHFFFAOYSA-N 327.178 1.973 30 40 EDEB CC(C)c1n[nH]c([C@H]2CN(C(=O)c3ccc(C#N)cn3)CCO2)n1 78889513 OOICJIPBQOYFSW-CYBMUJFWSA-N 326.360 1.408 30 40 EDEB Cn1ccnc1CN1CC[C@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 96238837 QXMGBDZWOAJPTE-IBGZPJMESA-N 335.411 1.921 30 40 EDEB C[C@](O)(CNC(=O)C(=O)Nc1ccccc1C#N)Cc1ccsc1 618255134 MCSFHRQWDHQQCP-QGZVFWFLSA-N 343.408 1.668 30 40 EDEB O=S1(=O)N=C(N(CCO)/N=C/c2ccccc2)c2ccccc21 84567 DAAZAPCUEHVOIL-SFQUDFHCSA-N 329.381 1.464 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 5342050 ZIALNHKKHACXGN-PNZORISLSA-N 328.390 1.447 30 40 EDEB Cn1c(N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)nc2cccnc21 1889175192 RJZAIRAEWSLWTA-ZBFHGGJFSA-N 345.410 1.950 30 40 EDEB CCN(C)C(=O)c1cnc2n1C[C@H](NC(=O)C1(C#N)CCCC1)CC2 1614938570 VXNACOUMGXGSTQ-CYBMUJFWSA-N 343.431 1.490 30 40 EDEB COc1ccc(Cl)cc1N/C(N)=N/c1nc2c(c(=O)[nH]1)CCC2 2484474 NRUNXFHPUPDVSZ-UHFFFAOYSA-N 333.779 1.979 30 40 EDEB CN(C)C(=O)C1CCN(CC(=O)N(C)C2(C#N)CCCCC2)CC1 32751374 MELHQJQHWPQVEJ-UHFFFAOYSA-N 334.464 1.471 30 40 EDEB COCCNS(=O)(=O)c1ccc(CNc2ncccc2C#N)cc1 52387876 AQIZIQOXBNLYJM-UHFFFAOYSA-N 346.412 1.490 30 40 EDEB COC(=O)COc1ccc(NCC(=O)NC2(C#N)CCCC2)c(C)c1 55893080 MDXOCQNLTTVSTN-UHFFFAOYSA-N 345.399 1.911 30 40 EDEB Cc1cc(NC(=O)[C@@H](C)NC(=O)c2cccs2)n(CCC#N)n1 58289388 OIFVELPMLQATDS-LLVKDONJSA-N 331.401 1.924 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCC(c2ccnn2CCO)CC1 58310663 NJCGVWKOANNHLK-SFHVURJKSA-N 347.463 1.109 30 40 EDEB C#CCCN1CCN(C(=O)[C@H]2COc3c(cccc3OC)C2)CC1 69520501 NUTNPMLRSDWOFX-MRXNPFEDSA-N 328.412 1.414 30 40 EDEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(N)=S)cc2)cc1 15223130 LDVMAZRRSFJVEA-LICLKQGHSA-N 349.437 1.930 30 40 EDEB CC(C)[C@H](Oc1ccccc1C#N)C(=O)N1CCN(C[C@@H](C)O)CC1 71871338 FTQSSPUYFGRVPQ-QAPCUYQASA-N 345.443 1.487 30 40 EDEB Cc1csc(C2(Nc3c(C#N)c(=O)n(C)c(=O)n3C)CCC2)n1 97000426 ZFYRPXWBAHCRIF-UHFFFAOYSA-N 331.401 1.212 30 40 EDEB C=CCNC(=O)NC(=O)[C@@H](C)N(C)Cc1c(C)nc2sc(C)cn12 97086158 WKDWBKYBMOTADK-GFCCVEGCSA-N 349.460 1.845 30 40 EDEB N#Cc1c(F)cccc1S(=O)(=O)N1CCC[C@@H](c2ncc[nH]2)C1 95972950 PEDOTVQHCUXRRS-LLVKDONJSA-N 334.376 1.989 30 40 EDEB CN(CCCc1n[nH]c(N)c1C#N)C(=O)Cc1ccc(F)cc1F 95986032 NITFYURMJCNGTL-UHFFFAOYSA-N 333.342 1.775 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)[C@H]2CCCN2c2ncccn2)CC1 78986251 UZGFLVDMHYWXFY-CVEARBPZSA-N 342.447 1.138 30 40 EDEB N#Cc1nccnc1N1CCN(c2nccc(-c3cccnc3)n2)CC1 1149462014 AKVIJRJSFUAIPS-UHFFFAOYSA-N 344.382 1.527 30 40 EDEB CC(=O)/C(=C/N1CCNC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1 33493156 BCRQIVIVOPMCLM-WQLSENKSSA-N 334.357 1.196 30 40 EDEB CCC/N=C(/NCc1nc(C2CC2)no1)N1CC[C@@H](N2CCCC2)C1 195564402 FWQBBYMPZXUCRK-OAHLLOKOSA-N 346.479 1.973 30 40 EDEB C=CCN1C(=O)COC2(CCN(C(=O)c3cc(C)on3)CC2)[C@@H]1C 96201550 BWBYLDYMOVWWMQ-ZDUSSCGKSA-N 333.388 1.391 30 40 EDEB C[C@H](NC(=O)N1CCN(c2cc(C#N)ccn2)CC1)c1ccccn1 26184185 UXQOEOYOWQZAGT-AWEZNQCLSA-N 336.399 1.941 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CC[C@@H](Oc3nccs3)C2)cc1 244950839 FNSPUQRRKSZJTQ-GFCCVEGCSA-N 335.410 1.857 30 40 EDEB Cc1sc(NC(=O)[C@@H]2CCCCN2S(C)(=O)=O)c(C#N)c1C 13792985 HWSJQRNEINZLGW-LBPRGKRZSA-N 341.458 1.989 30 40 EDEB C[C@H](O)CN1CCN(C(=O)c2cc3ccccc3n2CC#N)CC1 70015773 KSWCBLCPXUDTJN-AWEZNQCLSA-N 326.400 1.303 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@@H]2CCN(C)[C@H](C)C2)CC1 91589274 MOWNVHRLPOTDLH-KURKYZTESA-N 349.523 1.093 30 40 EDEB O=C([C@@H](F)C(F)(F)F)N1CCN(C(=O)[C@@H](F)C(F)(F)F)CC1 2742185 NQNIAQROQKFLKJ-PHDIDXHHSA-N 342.186 1.458 30 40 EDEB CS(=O)(=O)NC1CC2(CCN(C(=O)c3ccc(C#N)cc3)CC2)C1 108534229 LFGPOLKRQNSVPZ-UHFFFAOYSA-N 347.440 1.492 30 40 EDEB Cc1cc(CN2CCN(CC(=O)N[C@@](C)(C#N)C(C)C)CC2)no1 97402406 YQXMMPRQGMJBDG-KRWDZBQOSA-N 333.436 1.155 30 40 EDEB C#CCNC(=O)CNC(=O)[C@@H](C)Oc1cccc(Br)c1 95401841 DZUIGFWDJLPBCY-SNVBAGLBSA-N 339.189 1.082 30 40 EDEB C=CCOC[C@@H]1CN(C(=O)c2cnc(C)cn2)Cc2nccn2C1 96187842 VVBBLSOBHQYKRC-AWEZNQCLSA-N 327.388 1.456 30 40 EDEB COC(=O)COc1ccc(/C=C2/NC(C)=C(C(=O)OC)C2=O)cc1 16606327 UMZIVAJAFYYRQT-MDWZMJQESA-N 331.324 1.199 30 40 EDEB COc1ccccc1[C@@H](COS(C)(=O)=O)OC1CCOCC1 1848440110 RLEMZTSNMGFANA-OAHLLOKOSA-N 330.402 1.908 30 40 EDEB in-vitro Cc1cc(C#N)cc(N(C2CC2)S(=O)(=O)c2ccc(C#N)nc2)n1 585129745 UQXKFDWKHUMEMP-UHFFFAOYSA-N 339.380 1.886 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(Cc2cc(Cl)c3c(c2)OCO3)c1=O 31458323 NEGRCKHRWVEOIJ-UHFFFAOYSA-N 345.742 1.647 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 101222890 KZUBXBGKDKMCLD-PNZORISLSA-N 344.845 1.961 30 40 EDEB N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1 2637669 FNDKZAFZEOXKPT-UHFFFAOYSA-N 343.383 1.736 30 40 EDEB aggregator COC(=O)[C@H]1C(=O)C2=C(CC1(C)C)N1CCn3cccc3[C@@H]1CC2=O 519815 BMFKTDSBSRSAPV-BLLLJJGKSA-N 342.395 1.860 30 40 EDEB biogenic Cc1cc(CN2CCN(CC(=O)N[C@](C)(C#N)C(C)C)CC2)on1 22253401 MBPWNEQVSVUYJM-QGZVFWFLSA-N 333.436 1.155 30 40 EDEB Cn1cc(CCC(=O)[C@@H](C#N)C(=O)Nc2ccc(F)cc2F)cn1 103556980 NZABDVNJTVOMLJ-GFCCVEGCSA-N 332.310 1.978 30 40 EDEB COC(=O)c1c(CC(=O)N(C)C2(C#N)CCC2)[nH]c(C(C)=O)c1C 58378068 JKWJZYSMYACEIX-UHFFFAOYSA-N 331.372 1.760 30 40 EDEB Cc1n[nH]c([C@H]2CN(C(=O)[C@@H](C)Oc3ccc(C#N)cc3)CCO2)n1 76045344 JHCVZKSDUJCNRD-IAQYHMDHSA-N 341.371 1.352 30 40 EDEB C[C@@H]1CO[C@H](CO)CN1Cc1ccc(C#N)cc1Br 97047152 NBMAJOOQEOQVFD-MFKMUULPSA-N 325.206 1.902 30 40 EDEB C#CC[C@@H](NC(=O)c1cn(CC)c2ccc(Cl)cc2c1=O)C(N)=O 97114293 ISEOJMUSECCSDZ-CYBMUJFWSA-N 345.786 1.282 30 40 EDEB CN/C(=N/Cc1ccccc1OC1CCC1)NCCN1CCOCC1 195533500 WBEQQYBFSYLGBR-UHFFFAOYSA-N 346.475 1.615 30 40 EDEB CN1C(=O)C[C@H](N=c2cc[nH]c(C#N)n2)[C@H]1c1ccc(Cl)c(F)c1 572303506 MDJXEXPMRYYWCN-BLLLJJGKSA-N 345.765 1.947 30 40 EDEB Cc1cc(F)cc(C#N)c1S(=O)(=O)N1CCC[C@@H](CC(=O)O)C1 600891103 MENMVBHVHOTAPY-NSHDSACASA-N 340.376 1.881 30 40 EDEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O 242538663 JAZXNKZQBHGWAS-WOSRLPQWSA-N 339.413 1.659 30 40 EDEB Cc1[nH]c(C#N)cc1C(=O)NC[C@@H]1CCCO[C@H]1c1ccnn1C 598320018 PNNOJYUOWDGMSL-BLLLJJGKSA-N 327.388 1.826 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)N(C2CCCC2)C2CC2)c1=O 53797726 LCVLVBUYZNFJJG-UHFFFAOYSA-N 342.399 1.150 30 40 EDEB CN(C(=O)Nc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 1776007851 HTBASKGAOIQTIO-UHFFFAOYSA-N 326.335 1.840 30 40 EDEB CCOC(=O)c1ccccc1NC(=O)C[C@@H]1S/C(=N/C)N(C)C1=O 12377708 DWOQEDLNZSBFHQ-ZFHSLQLHSA-N 349.412 1.752 30 40 EDEB CCS(=O)(=O)c1ccc(NCC(=O)N[C@](C)(C#N)C(C)C)cc1 11039111 GRGFBGLZHJNJMO-MRXNPFEDSA-N 337.445 1.947 30 40 EDEB C/N=C1\S/C(=C\c2cn(CC(N)=O)c3ccccc23)C(=O)N1C 108938958 MGQKNQKGXWICCI-SZKIAANUSA-N 328.397 1.659 30 40 EDEB C=CCn1nnc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n1 10010788 USQXHGDSPRCOFR-UHFFFAOYSA-N 343.347 1.620 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1 101314754 YKMSQDAHPIRVEJ-NDCYMYPRSA-N 342.417 1.755 30 40 EDEB COc1ccc([C@@H]2c3cnn(C(C)C)c3NC(=O)[C@H]2[N+](=O)[O-])cc1O 100254838 SJAKLHYJYISKMK-KGLIPLIRSA-N 346.343 1.908 30 40 EDEB N=C(N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1)c1nonc1N 1790627 ITDFMARVDYPUCH-CNHKJKLMSA-N 340.299 1.559 30 40 EDEB C#CCNC(=O)CN1CCCN(C(=O)c2sccc2CC)CC1 69920658 YJNDZYLDYMZPLN-UHFFFAOYSA-N 333.457 1.208 30 40 EDEB Cn1c(SCC(=O)N[C@@](C)(C#N)C2CC2)nnc1-c1ccco1 4924401 UJJQFPKCUCNZEB-HNNXBMFYSA-N 331.401 1.976 30 40 EDEB Cc1nn(CC(=O)N[C@H]2CCCc3ccccc32)c(=O)c(C#N)c1C 7384498 JPWUIDJGRHEICS-KRWDZBQOSA-N 336.395 1.926 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)Cc2ccsc2)CC1 92617210 QHAQXUXLCUTTME-INIZCTEOSA-N 334.489 1.872 30 40 EDEB C=CCc1ccc(OCC(=O)NC2(C#N)CCOCC2)c(OC)c1 83923635 AORNXUPSHNZLFD-UHFFFAOYSA-N 330.384 1.991 30 40 EDEB C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OC 409072251 UQAZOHLDVVYCQS-UHFFFAOYSA-N 330.340 1.572 30 40 EDEB COc1cc(C(=O)O[C@H]2CCCC[C@@H]2C#N)ccc1OCC(N)=O 78612172 LBKSGBAVFHKYLG-OLZOCXBDSA-N 332.356 1.798 30 40 EDEB C[C@H]1[C@@H](C)N(S(=O)(=O)c2cccc(F)c2C#N)CC[S@@]1=O 96428116 BBODFNKQTFOSCM-ZJNREGCTSA-N 330.406 1.227 30 40 EDEB CN(C)CCN1CC[C@]2(CCCN(c3ccc(C#N)cn3)C2)C1=O 96223847 VJTFYXXSKBPUIN-SFHVURJKSA-N 327.432 1.334 30 40 EDEB Cc1ncc(CO)c(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1O 5758025 IYPZVEKTEMKQPU-SOFYXZRVSA-N 347.287 1.850 30 40 EDEB N#Cc1cc(N2CC[C@](O)(Cn3ccnn3)C2)ccc1C(F)(F)F 585788893 NWVODFRHOGHDSD-CQSZACIVSA-N 337.305 1.810 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)c2ccc(Cl)cc2)c1=O 31455731 ROSCEQPSWSEGSN-UHFFFAOYSA-N 329.743 1.753 30 40 EDEB N#Cc1c2n(c(=O)n(C[C@H](O)c3ccc(Cl)cc3)c1=O)CCC2 40490126 ZIGSFAOXAXLDSF-AWEZNQCLSA-N 331.759 1.215 30 40 EDEB N#Cc1c(NC(=O)CCN2CC[C@H](C(N)=O)C2)sc2c1CCCC2 52942282 BDZSBALNYGTRQH-NSHDSACASA-N 346.456 1.634 30 40 EDEB Cc1c(NS(=O)(=O)c2ccc(C#N)cc2)cccc1-n1cnnn1 12583179 SYYKWESCRZTYGR-UHFFFAOYSA-N 340.368 1.643 30 40 EDEB CC(=O)N1CC[C@H](N[C@H]2CCN(c3ccc(C#N)cc3)C2=O)[C@@H](C)C1 107504534 LNDZDRPFHGQCTK-KKXDTOCCSA-N 340.427 1.510 30 40 EDEB N#Cc1cccc(CNC(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)c1 47954602 LCPYDLPMTIUUGA-MRXNPFEDSA-N 334.379 1.618 30 40 EDEB C#Cc1cccc(N(C)C(=O)C(=O)NCCc2ccccc2OC)c1 69434843 PIJOPAUVCTYCPN-UHFFFAOYSA-N 336.391 1.998 30 40 EDEB COCCOCCNC(=O)N1CCN(c2ccccc2C#N)CC1 69739426 IIZMTNYFVUWVHM-UHFFFAOYSA-N 332.404 1.053 30 40 EDEB CCCCn1nnnc1CN1CC[C@H](CNc2ccc(C#N)cn2)C1 65512529 NLZWAKBUZNRARJ-OAHLLOKOSA-N 340.435 1.674 30 40 EDEB COC(=O)c1ccc(OCC(=O)N[C@](C)(C#N)C2CC2)c(OC)c1 7033316 SZPTWFRGUQWROW-QGZVFWFLSA-N 332.356 1.669 30 40 EDEB C[C@H]1CN(Cc2nc3ccccc3c(=O)n2CC#N)CC(C)(C)O1 71831061 LVHYXGVBOMGREY-ZDUSSCGKSA-N 326.400 1.919 30 40 EDEB COc1cc(NCC/N=C(\N)N/C(N)=N\C(C)C)c2ncccc2c1 1687493 DHCNGERNSTWNMW-UHFFFAOYSA-N 343.435 1.283 30 40 EDEB C=CCO[C@@H](C)C(=O)N[C@H](CNC(=O)[C@@H](C)OCC=C)CC(C)C 106797283 FQNNPKGMNANJCX-PMPSAXMXSA-N 340.464 1.816 30 40 EDEB C=CCN(CC(F)(F)F)C(=O)CCn1nnc2ccccc2c1=O 58292679 LRNWZRIRZGDJKZ-UHFFFAOYSA-N 340.305 1.759 30 40 EDEB N#Cc1c2n(c(=O)n(C[C@H](O)c3ccccc3)c1=O)CCCCC2 12852637 JPNJIQWUFPIOPS-INIZCTEOSA-N 325.368 1.342 30 40 EDEB C=CCN1CC(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O 4073468 DUHKNDMUWYKSBN-IBGZPJMESA-N 339.395 1.805 30 40 EDEB biogenic C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCc2ccccc2[C@@H]1C(N)=O 69870568 OGVPYMRECAJKRV-SCLBCKFNSA-N 349.390 1.937 30 40 EDEB COCCn1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O 5863453 ICZCJXXEAVKOMR-UHFFFAOYSA-N 332.743 1.956 30 40 EDEB CC(C)c1nc([C@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)cs1 71920597 IZOVNHYNEQFSBK-VIFPVBQESA-N 333.417 1.709 30 40 EDEB C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)cc1)CC(=O)N2 9357886 QTCLXPSRKUDHPS-LLVKDONJSA-N 327.365 1.675 30 40 EDEB N/C(=N/Cc1cccc(OCCN2CCOCC2)c1)NCC1CCC1 97001336 KVRDELULMJJINQ-UHFFFAOYSA-N 346.475 1.602 30 40 EDEB N#Cc1ccc(CN2CCc3ncnc(N4CCOCC4)c3C2)cc1 97202467 IKTGWMFOSXNXCR-UHFFFAOYSA-N 335.411 1.743 30 40 EDEB C=CCOc1ccc(Cl)c(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1 95954726 BSQIODCEVMRZOF-SNVBAGLBSA-N 344.820 1.559 30 40 EDEB N=C(N/N=C/C(Cl)(Cl)Cl)c1nc2ccccc2[n+]([O-])c1N 35183069 XSDMPRBQYJEMKO-YAXRCOADSA-N 347.593 1.721 30 40 EDEB Cc1cccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(C)C)c1C#N 188892402 NGNXCLBKVLOGOQ-AWEZNQCLSA-N 335.429 1.402 30 40 EDEB C[C@H]1CN(C(=O)c2cccc3c[nH]nc23)C[C@H]1N=c1cc[nH]c(C#N)n1 1067180432 CXBCSHJNLQYORH-SMDDNHRTSA-N 347.382 1.219 30 40 EDEB N#Cc1ccc(NC[C@@H]2CCN(CC(=O)Nc3nncs3)C2)nc1 97200713 CKIDOMZZCULGEY-LBPRGKRZSA-N 343.416 1.177 30 40 EDEB COCCCNC(=O)[C@H](C)N1CCN(c2ccc(F)cc2C#N)CC1 96429407 CIJFDHRZWXGUNP-AWEZNQCLSA-N 348.422 1.361 30 40 EDEB Cc1ccc(S(=O)(=O)N2CCOC[C@H]2C#N)cc1Br 96428505 YSSCORYOGVWING-SNVBAGLBSA-N 345.218 1.671 30 40 EDEB CNC(=O)c1ccc(/C=C/C(O)=N/S(=O)(=O)c2cccnc2)cc1 48532864 LFMQZKGDGUHCON-RMKNXTFCSA-N 345.380 1.800 30 40 EDEB N#CCNC(=O)C1(NS(=O)(=O)c2cccc(F)c2)CCCCC1 65595724 ZWKNEXQCPRUTDW-UHFFFAOYSA-N 339.392 1.447 30 40 EDEB C#CCCN1CCN(C(=O)c2nn(-c3ccccc3)cc2OC)CC1 58379323 SCXQNHBUORQQKQ-UHFFFAOYSA-N 338.411 1.662 30 40 EDEB C[C@@H](O)CCc1cn([C@H]2CCN(c3ccc(C#N)cc3)C2=O)nn1 603192590 MCCVHPQJDPSRMH-WBMJQRKESA-N 325.372 1.441 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1 100230192 IAYDKOSTOQHWAU-WIPMJPEASA-N 337.335 1.982 30 40 EDEB C#CCNC(=O)[C@H](C)N1CCN(C(=O)Cc2ccccc2Cl)CC1 58279353 DDSJPTMOWDTYAB-AWEZNQCLSA-N 347.846 1.165 30 40 EDEB Cn1c(N[C@@H]2CCC[C@H]2Oc2ccccc2)c(C#N)c(=O)n(C)c1=O 69698897 MEOXOELLHPVHQW-HUUCEWRRSA-N 340.383 1.368 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)Cn1c(S(C)(=O)=O)nc2ccccc21 18380424 QINOHAHRINSQMT-MRXNPFEDSA-N 348.428 1.494 30 40 EDEB CS(=O)(=O)N1CCC[C@@H](C(=O)[C@@H](C#N)c2nc3ccccc3o2)C1 71803561 KWKCUQXAAGKXQS-VXGBXAGGSA-N 347.396 1.676 30 40 EDEB N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)Cn2cccn2)cc1 71850980 BZTQMPARXWKHIG-AWEZNQCLSA-N 341.396 1.295 30 40 EDEB O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1/C=N\Cc1ccco1 408526534 DAJQVTUUVUGYRQ-UAEAXJDVSA-N 329.356 1.734 30 40 EDEB Cc1nc(N=C2NCN(C(C)(C)CO)CN2)nc2c(C)cccc12 20634189 CVFAXVARCSCGSY-UHFFFAOYSA-N 328.420 1.415 30 40 EDEB N#Cc1cn(CCNC(=O)CCc2cccc(Cl)c2)c(=O)nc1O 585131133 MNBYFFLYPPYQHI-UHFFFAOYSA-N 346.774 1.223 30 40 EDEB COc1ccc(/C=N/N2CC(=O)N3[C@@H]4C=C[C@@H](CC4)N3C2=O)cc1 1652600 NXVLKHNSUMCWHB-BCZDJZIOSA-N 326.356 1.611 30 40 EDEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)C2CC(F)C2)C3)nc1 1565541705 RRTDLSCQJMDCID-UUDIZGDISA-N 345.374 1.555 30 40 EDEB CS(=O)(=O)N1[C@H]2CC[C@H]1CC(NC(=O)c1cccc(C#N)c1)C2 217675929 LYPGPMLCZZMIRI-GJZGRUSLSA-N 333.413 1.243 30 40 EDEB CCN(CC)C(=O)[C@H]1CCCN1C(=O)COc1ccc(C#N)cc1 67620614 HUUKSRCBKMOWQI-MRXNPFEDSA-N 329.400 1.796 30 40 EDEB CC(C)NC(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@H]12 108525230 HPOCAFSKLGXXEJ-USXIJHARSA-N 331.391 1.811 30 40 EDEB COc1ccccc1[C@H](C)NC(=O)CSc1ncc(C#N)c(N)n1 22034534 UURIEVJWBQZSMR-JTQLQIEISA-N 343.412 1.909 30 40 EDEB N#CCCNC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1 27367895 XMZCRXKOAKJBIB-UHFFFAOYSA-N 328.416 1.045 30 40 EDEB N#CCCN(Cc1cccnc1)Cn1nc2n(c1=O)CCCCC2 44894842 IPCVMMMSJXJMBK-UHFFFAOYSA-N 326.404 1.540 30 40 EDEB C=CCNC(=O)Cn1nnc(-c2cc(F)ccc2Br)n1 58208497 UBKXNDGOMMVCIR-UHFFFAOYSA-N 340.156 1.544 30 40 EDEB N#Cc1cccnc1NC[C@H]1CCN(CC(=O)N2CCCCC2)C1 65496789 HPUVQGMOQYJELG-OAHLLOKOSA-N 327.432 1.700 30 40 EDEB CNS(=O)(=O)c1ccc(CNc2nnc(C)c(C)c2C#N)s1 69150352 WVOMTVNQFJIUPJ-UHFFFAOYSA-N 337.430 1.547 30 40 EDEB CS(=O)(=O)NC[C@H]1CCCN(c2c(Cl)cccc2C#N)C1 95407762 HJAKVMACVVEIOS-LLVKDONJSA-N 327.837 1.977 30 40 EDEB C=CCNC(=O)CSCCCOc1ccc(S(C)(=O)=O)cc1 63312653 PEFQLSDMMVDZHV-UHFFFAOYSA-N 343.470 1.894 30 40 EDEB C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O 31159138 PKPHZFVECLENRP-PGPKQTFESA-N 344.363 1.029 30 40 EDEB biogenic,in-vitro N#CC1(NC(=O)CN2CCN3CC(F)(F)C[C@H]3C2)CCCCC1 592129930 DLZDLKIVPGJGMD-ZDUSSCGKSA-N 326.391 1.354 30 40 EDEB CS(=O)(=O)O[C@@H]1CCO[C@]2(CCN(Cc3ccccc3)C2)C1 74942341 GEBZPCVBXSAHLQ-HZPDHXFCSA-N 325.430 1.786 30 40 EDEB Cc1sc(NC(=O)CN2C[C@@H](C(N)=O)CC[C@@H]2C)c(C#N)c1C 89558749 GJVSFLQZDDYKHV-CABZTGNLSA-N 334.445 1.761 30 40 EDEB COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2F)S1 5156965 CNNYUSOVGRUENJ-NSHDSACASA-N 343.355 1.527 30 40 EDEB O=C(O)c1ccc(N=C2NC(=O)C(Cc3ccccc3)C(=O)N2)cc1 5773285 CTMGMRPZULMRAZ-UHFFFAOYSA-N 337.335 1.477 30 40 EDEB Cc1cc(N2CCN(c3ncccc3C#N)CC2)nc(N2CCCC2)n1 1888843851 JUVDEZKFBVDCAL-UHFFFAOYSA-N 349.442 1.979 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1cccc(-n2ccc(C(F)(F)F)n2)c1 101652920 CLYXHJRODMZJBM-NSHDSACASA-N 336.273 1.960 30 40 EDEB COC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(Br)cc1 103502880 RPFKMHMLBNRJPG-SKDRFNHKSA-N 339.189 1.923 30 40 EDEB CCn1cc(C#N)c(=O)n(CC(=O)N(C)[C@H](C)c2ccccc2)c1=O 10854047 JJPBUROQUOAIQJ-CYBMUJFWSA-N 340.383 1.121 30 40 EDEB COCCCNC(=O)CO/N=C/c1ccc(OC(F)F)c(OC)c1 12619864 NCEFWMLEYFHVBF-DJKKODMXSA-N 346.330 1.800 30 40 EDEB C=CCN1C(=O)C(=O)N(CC(=O)N(C2CC2)[C@@H](C)c2ccco2)C1=O 69518946 ZUYWBVBGEJOLPW-NSHDSACASA-N 345.355 1.308 30 40 EDEB Cc1sc2nc([C@H](C)N3CCN(CC#N)CC3)[nH]c(=O)c2c1C 65603969 KHXXDZMZZCQZEX-NSHDSACASA-N 331.445 1.804 30 40 EDEB CN(Cc1ccccc1)C(=O)NCCC(=O)N[C@@]1(C#N)CCSC1 67137059 QIRDUIVFUPAVGZ-QGZVFWFLSA-N 346.456 1.734 30 40 EDEB COC(=O)C1=C(C(C)=O)[C@H](c2ccccc2[N+](=O)[O-])N2NN=NC2=N1 35147380 IIHBXWRTHCAAJJ-LBPRGKRZSA-N 344.287 1.209 30 40 EDEB C=CCN1CC2(CCN(Cc3cccnc3OC)CC2)OCC1=O 96201372 CNUIEIVGIPYBFD-UHFFFAOYSA-N 331.416 1.470 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2noc3c2CCCC3)C1 225801988 ZANJANKVDSOHMY-LLVKDONJSA-N 339.355 1.509 30 40 EDEB N#Cc1ccc(N2CC[C@@H](N3CCN(C(=O)C4CC4)CC3)C2=O)cc1 24595549 UEONDRPMTBBRQV-QGZVFWFLSA-N 338.411 1.218 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N1CCN(c2nccs2)CC1 11413684 JTLRBLGELYLAMK-XJKSGUPXSA-N 335.477 1.708 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(Cc2nc(Cc3ccccc3)no2)c1=O 31655909 HKMUASPXZCVCKC-UHFFFAOYSA-N 349.350 1.239 30 40 EDEB C=CCNC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1Cl 6159837 OZQJPLFATUTBEQ-UHFFFAOYSA-N 346.836 1.708 30 40 EDEB CCn1cc(C#N)c(=O)n(CCOc2ccccc2C(C)=O)c1=O 10852523 MUIBWZCWSDXQPK-UHFFFAOYSA-N 327.340 1.183 30 40 EDEB COC(=O)NCC(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C 103717754 UWUWSSGNCVYPOA-OQLLNIDSSA-N 346.383 1.766 30 40 EDEB C=CCN1CC2=C(C1=O)[C@H](c1ccc([N+](=O)[O-])cc1)NC(=O)N2C 57531494 WEEXOBOKROORPY-AWEZNQCLSA-N 328.328 1.573 30 40 EDEB C=CCNC(=O)CN1C(=O)N[C@](CC)(c2ccc(Cl)cc2)C1=O 3464169 VTFGGDFMFBTAOY-MRXNPFEDSA-N 335.791 1.799 30 40 EDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cccnc1 6417414 ZCPZBZKYTKHQSC-GFCCVEGCSA-N 340.339 1.019 30 40 EDEB Cc1nc(CN2CCC[C@@H](NCCOc3ccc(C#N)cc3)C2)no1 69739686 KIICESIENSQPDP-MRXNPFEDSA-N 341.415 1.883 30 40 EDEB C#CCNC(=O)CNC(=O)[C@@H](C)Oc1ccccc1Br 78999545 MEUXOYDHXYPHMJ-SNVBAGLBSA-N 339.189 1.082 30 40 EDEB CC[C@H](O)CN1CCN(C(=O)[C@H](C)Oc2ccccc2C#N)CC1 71881803 SBOCOAXSVTZDEI-HOCLYGCPSA-N 331.416 1.241 30 40 EDEB N#CCNC(=O)CNc1cc(Cl)ccc1N1CCC(CO)CC1 95418392 JJHWITGSMJQJGP-UHFFFAOYSA-N 336.823 1.600 30 40 EDEB CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCn2cccn2)CC1 225546482 GVUSJIZDHWLAHE-UHFFFAOYSA-N 336.440 1.141 30 40 EDEB C=C(Br)CN1CCC(CC(=O)N2CCN(C)CC2)CC1 96483333 OGGBRVISYHSIIB-UHFFFAOYSA-N 344.297 1.771 30 40 EDEB Cc1nnc2n1C[C@@H](N[C@@H](C)C(=O)Nc1sccc1C#N)CC2 97199451 ZMMNFORVBAFOCR-CABZTGNLSA-N 330.417 1.451 30 40 EDEB C[C@H](NC(=O)NCCOc1ccc(CC#N)cc1)c1cnn(C)c1 96440322 CLAXSHHPMJTQEL-ZDUSSCGKSA-N 327.388 1.925 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1cn(-c2ccc(Br)cc2)cn1 101796013 WJIFKGIGTSPKJW-LLVKDONJSA-N 347.172 1.703 30 40 EDEB C=C(C)C(=O)OCC(CO)(COC(=O)C(=C)C)COC(=O)C(=C)C 5194772 JUDXBRVLWDGRBC-UHFFFAOYSA-N 340.372 1.323 30 40 EDEB C=CCOC(=O)[C@@H](C)OC(=O)CCC(=O)O[C@H](C)C(=O)OCC=C 5735058 AADKDPVAFILROS-VXGBXAGGSA-N 342.344 1.088 30 40 EDEB COc1ccccc1[C@H](COS(C)(=O)=O)OC1CCOCC1 1848440109 RLEMZTSNMGFANA-HNNXBMFYSA-N 330.402 1.908 30 40 EDEB in-vitro CC[C@@H](OC)C(=O)[C@@H](C#N)C(=O)NCCc1ccc(OC)c(OC)c1 102810488 HJBIDTHTIBUDLC-ZIAGYGMSSA-N 348.399 1.496 30 40 EDEB C=CCN1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101225125 ZXJKBXVHMJVDOY-SAFUZZNQSA-N 336.438 1.583 30 40 EDEB C/N=C(/NC[C@@H]1C[C@H]2CC[C@H]1O2)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1 108355522 MOGPMLATGWCTPH-DWMDIXPDSA-N 332.492 1.545 30 40 EDEB C=CCN1C(=O)N=C(O)/C(=C/c2ccccc2OCC(=O)O)C1=O 13774426 JOTRZFUMEOAOMU-FLIBITNWSA-N 330.296 1.638 30 40 EDEB C=CCNC(=O)c1nc(C(=O)Nc2cccc(C(=O)NC)c2)cs1 65515332 LVWAJBXVBSFCSS-UHFFFAOYSA-N 344.396 1.671 30 40 EDEB COC(=O)NN1CC(=O)C(c2nc(-c3ccc(F)cc3)cs2)=C1N 6550134 PKLYWMCXUFUINP-UHFFFAOYSA-N 348.359 1.732 30 40 EDEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(F)(F)F)nc1 96007676 CEVVDKXZBPURCD-UHFFFAOYSA-N 332.307 1.918 30 40 EDEB C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)cc1)CC(=O)N2 9357891 QTCLXPSRKUDHPS-NSHDSACASA-N 327.365 1.675 30 40 EDEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1 222251946 LXYMPVBGLASBCK-CAHMRHDXSA-N 337.335 1.982 30 40 EDEB CN1CC(=O)N(c2ccsc2)C[C@]12CCN(C(=O)C1(C#N)CC1)C2 96077272 UKNTUSZEEQBBIU-QGZVFWFLSA-N 344.440 1.301 30 40 EDEB C[C@@H](Oc1ccc(F)c(F)c1)/C(O)=N/S(=O)(=O)c1cnn(C)c1 62675241 GQWYCWWFHMHXDS-MRVPVSSYSA-N 345.327 1.811 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCc2cccnc2)c(NCCCO)c1 1615053383 LQESSOSYSSXFHQ-UHFFFAOYSA-N 346.412 1.226 30 40 EDEB C#CCOc1c(OC)cccc1[C@@H]1NC(=O)NC(C)=C1C(=O)OC 4476436 NNAJNNLYVJQLTM-AWEZNQCLSA-N 330.340 1.508 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1 4941435 HZVSZIZUROAPBP-ZDUSSCGKSA-N 329.356 1.299 30 40 EDEB N#Cc1cccc(CN2C[C@H](C(=O)N3CCCCO3)[C@H]3OCC[C@H]32)c1 108527587 MXRVJKSTMWFAOE-RCCFBDPRSA-N 341.411 1.702 30 40 EDEB C=CCn1nnnc1SCC(=O)Nc1cc(OC)cc(OC)c1 52895006 NGDLKLRVKLRVFX-UHFFFAOYSA-N 335.389 1.607 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1NC[C@@H]([C@@H]1CCOC1)N1CCOCC1 24203860 GZDQJIAJIRZRSJ-DYVFJYSZSA-N 346.387 1.616 30 40 EDEB CS(=O)(=O)NC[C@H]1CCCCN1C(=O)CCc1ccc(C#N)cc1 24683369 QLOSAMXVCGMQNS-MRXNPFEDSA-N 349.456 1.421 30 40 EDEB N#CCC[C@H](C#N)CN1CCC[C@H](NS(=O)(=O)c2ccccc2)C1 106773291 OLHJYHRNMBNAFD-CVEARBPZSA-N 346.456 1.873 30 40 EDEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1 6315514 UDBSNRHPALRUAB-UHFFFAOYSA-N 335.776 1.608 30 40 EDEB O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1/C=N/Cc1ccccn1 408528136 RUYZKOTWYLVHDL-IKBSHLAKSA-N 340.383 1.536 30 40 EDEB Cc1n[nH]c([C@H]2CN(C(=O)[C@H](C)Oc3ccccc3C#N)CCO2)n1 76045121 XVRHNOSUZZKPPW-XHDPSFHLSA-N 341.371 1.352 30 40 EDEB C=C(Br)CNC(=O)N1CCS(=O)(=O)[C@H](C)[C@H]1C 77350057 YYYJZBPULYZBKE-RKDXNWHRSA-N 325.228 1.112 30 40 EDEB C[C@@H](CS(C)(=O)=O)N(C(=O)/C=C/c1cccc(C#N)c1)C1CC1 72282024 CYZZHHPPPNZXDI-PPGNKHEKSA-N 332.425 1.996 30 40 EDEB N#C[C@H]1CN(c2ncc([N+](=O)[O-])c(N)n2)CCN1Cc1ccccc1 72284942 SUECJOIBHJGSHG-ZDUSSCGKSA-N 339.359 1.181 30 40 EDEB CCc1nnc(N/N=C/c2ccc(N(CC)CC)cc2OC)n1N 408720475 QRHVLRZGRLEZAF-WOJGMQOQSA-N 331.424 1.855 30 40 EDEB CCOC(=O)C1=C(C)N/C(=N/[N+](=O)[O-])N[C@H]1c1cccc([N+](=O)[O-])c1 35167709 AGXHNHOPCPUDQT-LBPRGKRZSA-N 349.303 1.214 30 40 EDEB C=CCn1c2cc(C)oc2c2cnn(CC(=O)NCCOC)c(=O)c21 72335367 SYODXUJBKGLARL-UHFFFAOYSA-N 344.371 1.201 30 40 EDEB O=c1c2ccccc2cnn1C/C(O)=N/c1nc([C@H]2CCCO2)n[nH]1 95474008 JZSNAEUUPVOQNV-GFCCVEGCSA-N 340.343 1.654 30 40 EDEB C/N=C(/NCc1nc(C2CC2)no1)N(C)CCc1ncc(C)s1 97378379 RGMMRJREZOTKLT-UHFFFAOYSA-N 334.449 1.962 30 40 EDEB CCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 271776626 PYIDGJJWBIBVIA-JCECYMMASA-N 348.480 1.724 30 40 EDEB N#CCCN(C(=O)COC(=O)C1=COCCO1)c1ccc(F)cc1 3536381 MHAIKRWAZGECDP-UHFFFAOYSA-N 334.303 1.504 30 40 EDEB C=CCNC(=O)CSc1nnc(NC(=O)NC(C)(C)C)s1 4851526 DPOXYGHFKVJDBP-UHFFFAOYSA-N 329.451 1.852 30 40 EDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)Cc1ccc3c(c1)OCO3)CCO2 107720950 SBVKACLXUUWLLM-IDHHARJASA-N 345.395 1.919 30 40 EDEB CCc1ncc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cn1 119172235 DHDNZRDIYUMMOV-UHFFFAOYSA-N 337.387 1.660 30 40 EDEB CCc1nnc(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)s1 409412476 NYTUJICOFAPIMO-UHFFFAOYSA-N 347.400 1.227 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 5516150 VVVWBRWJFUPBDB-SWLSLZBESA-N 344.845 1.961 30 40 EDEB C=CCSCC(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1 71185831 XRHREHKWIUOMNK-UHFFFAOYSA-N 344.440 1.767 30 40 EDEB N#Cc1ccc(NS(=O)(=O)c2cnn(-c3ccccn3)c2)cc1 72238968 UZKCQPJWPCXHFK-UHFFFAOYSA-N 325.353 1.940 30 40 EDEB CN(C)c1cncc(O[C@@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)n1 225402441 YXMVCUXUKGGNOM-OAHLLOKOSA-N 337.383 1.708 30 40 EDEB C=CCOC[C@H]1c2nnn(CC)c2CCN1C(=O)c1cscn1 96198491 KMVBYOJBHJIPFP-ZDUSSCGKSA-N 333.417 1.697 30 40 EDEB CC(C)(C)OC(=O)[C@@]1(C)CCCN1CC(=O)N[C@](C)(C#N)C1CC1 585123435 FBDMFLGXYHCRMK-QZTJIDSGSA-N 335.448 1.991 30 40 EDEB COC(=O)CN(CC(=O)NC1(C#N)CCCC1)Cc1ccccc1 47628245 NGCVRGRRDJVQOR-UHFFFAOYSA-N 329.400 1.614 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1 15223449 YQOIWXXWIRRNJQ-MHVLLUOQSA-N 341.323 1.832 30 40 EDEB Cc1cc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@@H]3C2)n2ncnc2n1 2086865311 ITDZUXCAXIKORT-GASCZTMLSA-N 346.398 1.272 30 40 EDEB CCOC(=O)Cn1nnnc1/N=C/c1ccc(Br)cc1 100405303 WTTJPFUYJGXGBM-VGOFMYFVSA-N 338.165 1.749 30 40 EDEB Cn1c(NCc2cc3c(s2)CCCC3)c(C#N)c(=O)n(C)c1=O 40555586 UDXMXAWUBFTZTI-UHFFFAOYSA-N 330.413 1.508 30 40 EDEB N#CCC(=O)Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1 2655646 XWEPKQCBSYTNJC-UHFFFAOYSA-N 349.394 1.896 30 40 EDEB Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 532419 VRBHYPJBOURXGJ-UFWORHAWSA-N 344.400 1.215 30 40 EDEB CCOC(=O)C(=N\Nc1ccccc1OC)/C(C)=N\NC(N)=S 104125076 ISGQSKKETVMDNQ-GKRCIGFLSA-N 337.405 1.235 30 40 EDEB N#C[C@@H](C(=O)NC1CCCC1)C(=O)c1cn(Cc2cccs2)nn1 102708146 SQBVYGLFHCYYKX-CYBMUJFWSA-N 343.412 1.769 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2cccs2)cc1 12552770 UOLBEZKDOLLXJU-UHFFFAOYSA-N 348.449 1.932 30 40 EDEB COc1ccc(C(N)=O)c(OCC(=O)NC2(C#N)CCCCC2)c1 48231175 YJYJENGESWBKRD-UHFFFAOYSA-N 331.372 1.516 30 40 EDEB C/C(=N/N=C1/NC(=O)[C@H](CC(=O)O)S1)[C@H]1COc2ccccc2O1 13942848 TYGWYOQVTYWECS-AYOXTRAFSA-N 349.368 1.265 30 40 EDEB C[C@H](CCN1CCCC1=O)NC(=O)NCc1cc(C#N)ccc1F 72304215 NZOQXTBIBGFTKX-GFCCVEGCSA-N 332.379 1.898 30 40 EDEB C=CCn1c(SCC(=O)O)nnc1[C@@H](C)NC(=O)c1ccco1 72328138 IWPAFXIELCUDPQ-SECBINFHSA-N 336.373 1.725 30 40 EDEB CN1CCN(C(=O)[C@H]2CCCN2c2ccc(Cl)c(C#N)n2)CC1 79016868 HFQAKEPIQTXLDH-CQSZACIVSA-N 333.823 1.349 30 40 EDEB Cn1cc([C@H]2CCN(C(O)=Nc3cnn(-c4ncccn4)c3)C2)cn1 329823102 HJYGHEKQJIPACQ-LBPRGKRZSA-N 338.375 1.431 30 40 EDEB Cn1cc(-c2nnn3c2CO[C@H](CNCc2cccc(C#N)c2)C3)cn1 96199174 DDRBPZAFHFSWSN-MRXNPFEDSA-N 349.398 1.239 30 40 EDEB C=CCN1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1 96406685 RXWZIRNMGDZCPT-UHFFFAOYSA-N 339.417 1.832 30 40 EDEB C[C@](NS(=O)(=O)c1ccc(F)c(C#N)c1)(C(N)=O)c1ccccc1 96403956 TZYPVTPEIXLMRS-MRXNPFEDSA-N 347.371 1.376 30 40 EDEB C=CCOC[C@@H]1c2nnn(CC3CC3)c2CCN1Cc1cnn(C)c1 96060591 VOYGSSJYTSRGTI-QGZVFWFLSA-N 342.447 1.724 30 40 EDEB CCN1CCO[C@@H](CNCc2cccc(C#N)c2)[C@@H]1c1cnn(C)c1 594971364 GRSUHOFZMDEBRQ-OALUTQOASA-N 339.443 1.843 30 40 EDEB Cc1c(C#N)c(O)nc(O)c1/N=N/c1ccc(S(N)(=O)=O)cc1 16185474 WVIPTGNFFZTKHS-ISLYRVAYSA-N 333.329 1.736 30 40 EDEB N/C(=N/[N+](=O)[O-])N/N=C/c1ccc(-c2ccc3c(c2)COC3=O)o1 6222162 DNXGCVWNNHPGEZ-OMCISZLKSA-N 329.272 1.047 30 40 EDEB Cc1nc(N2C[C@H]3CN(c4ncccc4C#N)C[C@@H]3C2)nc(O)c1F 1888866837 DMIZXCPRVFRANM-CHWSQXEVSA-N 340.362 1.469 30 40 EDEB Cc1noc(C)c1C(=O)N1CC[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]21 1889122789 DVOKRRCOTCDYLV-GJZGRUSLSA-N 337.383 1.909 30 40 EDEB COc1cccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1O 61903 JMHRJGJGDVHVNB-CXUHLZMHSA-N 331.353 1.473 30 40 EDEB C=CC/N=C(/NCCS(=O)(=O)CC)NCc1ccc(Cl)cc1 78808759 UYFOLSOOGKIANJ-UHFFFAOYSA-N 343.880 1.996 30 40 EDEB CCN1C(=O)C(=O)N(Cc2c(C#N)c(C)nn2-c2ccccc2)C1=O 27370511 ZEYINYHIPSOTEU-UHFFFAOYSA-N 337.339 1.363 30 40 EDEB Cc1cc(C)n([C@@H](C)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)n1 71828376 HNGFLXUUZCCTCM-HNNXBMFYSA-N 338.415 1.676 30 40 EDEB C=CCN[C@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O 39880759 TXCXLLBZDCSZIM-LLVKDONJSA-N 327.724 1.806 30 40 EDEB C[C@H]1CN([C@H]2CCN(c3ccc(C#N)cc3)C2=O)C[C@@H](C)[S@]1=O 408353052 XNKXQYINFQLRAW-WYWHKVEHSA-N 331.441 1.505 30 40 EDEB N#C[C@]1(N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 218153820 RFRZFSVAYUZOFH-YESZJQIVSA-N 342.376 1.576 30 40 EDEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC[C@H]1CCCO1 217438292 QDPKFVNCLJGDMU-GFCCVEGCSA-N 340.401 1.440 30 40 EDEB N#C[C@@H](c1ccccc1)N1CCN(CC(=O)NCC(F)(F)F)CC1 80905515 UGQMITOXQJNUJE-AWEZNQCLSA-N 340.349 1.547 30 40 EDEB Cn1cc(C#N)cc1C(=O)OC[C@H]1CN(Cc2ccccc2)CCO1 83766744 GDBGDSWDEKBJMZ-QGZVFWFLSA-N 339.395 1.955 30 40 EDEB COCCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cccc(C#N)c1 247845291 MKHCJXAEYFJCKC-HZPDHXFCSA-N 327.384 1.410 30 40 EDEB CCn1cc(O[C@@H]2CN(c3ncc(C#N)cc3Cl)C[C@H]2O)cn1 599113013 JQBNLEUVNNWVKO-ZIAGYGMSSA-N 333.779 1.452 30 40 EDEB CN(C)[C@@H](CNC[C@H]1CNc2c(C#N)cnn2C1)c1cccs1 65593686 WTMDVUAHXIEDII-JSGCOSHPSA-N 330.461 1.750 30 40 EDEB N#Cc1cc(Cl)ccc1N1CCN(CC(=O)N2CCCC2)CC1 68428177 FCMVODXTVHNOQX-UHFFFAOYSA-N 332.835 1.956 30 40 EDEB N/C(=N\NS(=O)(=O)c1ccccc1)Oc1ccc(Cl)cc1 16957449 UNFHDWXXGWLPLB-UHFFFAOYSA-N 325.777 1.927 30 40 EDEB N#Cc1ccc(N2C[C@H]3CN(C(=O)c4cscn4)C[C@@H]3C2)nc1 1888857253 VLEBZNRNXNKXMZ-STQMWFEESA-N 325.397 1.618 30 40 EDEB C=CCN1CCO[C@H]2CN(C(=O)c3ccncc3OC)CC[C@H]2C1 1565552695 STJUVGKLXKFDCA-YOEHRIQHSA-N 331.416 1.439 30 40 EDEB C=CCc1cc(C(=O)NCc2nnc3n2CCC3)cc(OC)c1OC 32876303 FODOJACVQOIOJB-UHFFFAOYSA-N 342.399 1.900 30 40 EDEB C#CC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H](O)C2 1297688 JQICIHDXPAIITB-WWUFZBEHSA-N 344.431 1.050 30 40 EDEB C[C@H]1CC(=O)C2=C(C1)[C@H]1O[C@@H]1[C@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O 100061011 KALVKBCVJGXOKE-NGJHQHOLSA-N 342.347 1.046 30 40 EDEB biogenic,in-vitro N#Cc1ccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1 12599473 RSWNRENSCUVYMG-JKSUJKDBSA-N 348.424 1.367 30 40 EDEB CN1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 9577517 BFQFEVDGYKBYDD-LFPJIICWSA-N 330.475 1.684 30 40 EDEB CC[C@@H](CN/C(=N/C)NCc1nnc2n1CCC2)Oc1ccccc1 95963045 BSQZLQOKDMDECK-AWEZNQCLSA-N 342.447 1.747 30 40 EDEB CN/C(=N/Cc1ccc(CS(C)(=O)=O)cc1)NCc1ccco1 97001105 RRIDWPRXDNZUIN-UHFFFAOYSA-N 335.429 1.689 30 40 EDEB O=C1N/C(=N/N=C2\NC(=O)[C@H](CC(=O)c3ccccc3)S2)CS1 9914733 ZADGDTLCXBZQSG-JTQLQIEISA-N 348.409 1.617 30 40 EDEB COCCN1CCN(S(=O)(=O)c2cc(C#N)ccc2C)C[C@@H]1C 247064746 KJYYSGUVERELOH-AWEZNQCLSA-N 337.445 1.208 30 40 EDEB CCn1ccnc1[C@@H]1OCC[C@H]1CNC(=O)c1cc(C#N)[nH]c1C 598204096 SPCAHGMDIFNACQ-SWLSCSKDSA-N 327.388 1.919 30 40 EDEB C=CCNC(=O)NC(=O)CN(Cc1nccn1C(F)F)C1CC1 32927370 BNYZFWAJUUYELR-UHFFFAOYSA-N 327.335 1.254 30 40 EDEB CCOC(=O)N1CCN(/C=C2/Oc3c(ccc(O)c3C)C2=O)CC1 103159833 MKEUWTWZWIBRHM-GXDHUFHOSA-N 332.356 1.891 30 40 EDEB N#Cc1c(CCCNC(=O)NC2CC2)nn(-c2ccc(F)cc2)c1N 40549263 OBTRILWEJJJJHD-UHFFFAOYSA-N 342.378 1.859 30 40 EDEB O=C1CS/C(=N\c2ccc(-c3nnc4n3C(=O)CS4)cc2)N1 6756607 SAQIFSPCZGMHEX-UHFFFAOYSA-N 331.382 1.542 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2nc3ccccc3n2C(F)F)c1=O 12535812 MCBUKPHQGZTSHI-UHFFFAOYSA-N 345.309 1.695 30 40 EDEB C[C@H]1CCCN(S(=O)(=O)N2CCN(c3cc(C#N)ccn3)CC2)C1 27971231 KZPOZTKFQPTUSA-AWEZNQCLSA-N 349.460 1.052 30 40 EDEB N#Cc1ccccc1OCC(=O)NCC(=O)Nc1ccc(F)cc1 3445549 QZKQGCWRYFGWJQ-UHFFFAOYSA-N 327.315 1.831 30 40 EDEB NC(=O)c1ccc(OC/C(O)=N/S(=O)(=O)c2cccs2)cc1 64665678 YDBBADPKJYZUKL-UHFFFAOYSA-N 340.382 1.571 30 40 EDEB CCc1ccccc1N1/C(=N/C(C)=O)S[C@H]2CS(=O)(=O)C[C@H]21 5485310 AOFKHROUFRRGNA-PJHBIWMESA-N 338.454 1.870 30 40 EDEB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[C@H](C#N)CCC#N)C1=O 7206558 SBCHMOJCKQNTQW-GTNSWQLSSA-N 340.339 1.626 30 40 EDEB COc1ccc(CCN/C(N)=N/CCc2ccccn2)cc1OC 72272395 OOMGOEMZDOJPBC-UHFFFAOYSA-N 328.416 1.788 30 40 EDEB CN(c1nc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cs1)C1CC1 95417520 HHUOCHNZLQTSIG-UHFFFAOYSA-N 343.412 1.320 30 40 EDEB N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 36612660 GSSHVSCCBVAIGA-SOUVJXGZSA-O 337.315 1.003 30 40 EDEB Cc1cc(N)n(-c2cc(N(C)CCOc3cccc(C#N)c3)ncn2)n1 95414925 IQLLRCZPDQPEEG-UHFFFAOYSA-N 349.398 1.940 30 40 EDEB 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N#Cc1nc(COc2ccc(F)cc2)oc1N1CCC(C(N)=O)CC1 794743 WMWXXQSWUKZDSB-UHFFFAOYSA-N 344.346 1.966 30 40 EDEB O=C1CN(c2ccccc2)C(=O)CN1/N=C\c1ccc(O)c(O)c1 104268833 QSQQIGQDXRDAPH-NVMNQCDNSA-N 325.324 1.307 30 40 EDEB Cc1cc(NC(=O)[C@H](C)NC(=O)c2cccs2)n(CCC#N)n1 58289389 OIFVELPMLQATDS-NSHDSACASA-N 331.401 1.924 30 40 EDEB C=CCN(C(=O)Cc1cccc2cccnc12)[C@H]1CCS(=O)(=O)C1 58341486 FLMZKBCPMQUVQL-INIZCTEOSA-N 344.436 1.979 30 40 EDEB O=C1Nc2c(Cl)cc(Cl)cc2/C1=N/N[C@H]1CCS(=O)(=O)C1 6413883 BCHHJQYQMSHTOW-ZETCQYMHSA-N 348.211 1.426 30 40 EDEB N#CCN(CC#N)C(=O)CCN1CCO[C@@H](c2ccc(Cl)cc2)C1 65608093 MEXBTMCRHXQQEJ-MRXNPFEDSA-N 346.818 1.979 30 40 EDEB Cc1nn(C[C@@H](O)CN2CCc3ccccc3C2)c(=O)c(C#N)c1C 71825100 NEXANCRCUGNCIU-KRWDZBQOSA-N 338.411 1.151 30 40 EDEB Cc1cnn(C[C@H]2CCCN2C[C@H](O)COc2ccc(C#N)cc2)c1 71875832 AYZRIJATKSOIAG-MSOLQXFVSA-N 340.427 1.968 30 40 EDEB Cn1cc([C@H]2C[C@@H]2C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cn1 71830646 XNLYJTOBWQBFDT-CVEARBPZSA-N 336.399 1.139 30 40 EDEB CC(C)N(C)S(=O)(=O)c1ccc(CN=C(N(C)C)N(C)C)cc1 97001328 KWQKFRVCFJMPEB-UHFFFAOYSA-N 340.493 1.695 30 40 EDEB Cc1nc([C@@H]2CCCN2C[C@H](O)COc2ccc(C#N)cc2)no1 95393679 DYVWMDZVNJROQQ-HOCLYGCPSA-N 328.372 1.827 30 40 EDEB C[C@@H](O/N=C(/N)Cn1cccn1)C(=O)Nc1cccc([N+](=O)[O-])c1 72950547 WFMQIBRGXCGDCM-SNVBAGLBSA-N 332.320 1.107 30 40 EDEB CC1CCC(N2C[C@@H](C(=O)N[C@@]3(C#N)CCSC3)CC2=O)CC1 66834062 DNOYWIANHHCCCL-ICEJCHNJSA-N 335.473 1.929 30 40 EDEB O=C1N=C(O)[C@@H](O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 6093393 PGORTQZSSAZLCK-BKNIFWKGSA-N 330.256 1.899 30 40 EDEB world N#Cc1cc2c(nc1N1CCO[C@H](C(=O)NC3CC3)C1)CCCC2 1888844563 IATHJVWHMJYGEK-INIZCTEOSA-N 326.400 1.316 30 40 EDEB CN(C(=O)Cc1ccccc1Cl)C1CN(c2nccnc2C#N)C1 1776007983 QFLLBPARQAUHBM-UHFFFAOYSA-N 341.802 1.891 30 40 EDEB N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@@H]1c1ccc(Cl)cc1 4126278 IMMXAQPHXICKDD-RRFJBIMHSA-O 326.763 1.749 30 40 EDEB CS(=O)(=O)N[C@@H]1CCCN(C(=O)/C=C/c2cccc(C#N)c2)C1 29203414 RXSLLYDJSMFTDR-MVGZEHJDSA-N 333.413 1.112 30 40 EDEB COc1cccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1O 15008827 GJBRIYOPTRHHCO-OCKHKDLRSA-N 347.350 1.613 30 40 EDEB COCC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1 8209410 JEHZLVBSZJWFRM-UHFFFAOYSA-N 339.417 1.522 30 40 EDEB COC(=O)c1ccc(C(=O)N(CCC#N)CCN2CCOCC2)cc1 69420917 SIHIULYSRAIFGD-UHFFFAOYSA-N 345.399 1.161 30 40 EDEB C#CCOc1ccccc1CN(C)S(=O)(=O)c1c(C)nn(C)c1C 69629537 WLRQWGGKTBQDCI-UHFFFAOYSA-N 347.440 1.870 30 40 EDEB COC(=O)[C@H]1C[C@@H](O)CN1Cc1ccc(C#N)cc1Br 185509234 SQVYDKUFZVDQSB-DGCLKSJQSA-N 339.189 1.429 30 40 EDEB N#Cc1cc2c([nH]c1=O)CCN(C(=O)c1cc(-c3ccco3)n[nH]1)C2 225683342 ZRQUEWDAOMVEHZ-UHFFFAOYSA-N 335.323 1.428 30 40 EDEB CC1=NN(c2ccccc2)C(=O)C1=NN=C1C=CC([N+](=O)[O-])=CC1=O 256000596 RYVJXSJFOIWOET-UHFFFAOYSA-N 337.295 1.506 30 40 EDEB C/N=C(/NCCNC(=O)Cc1cccc(F)c1)NCc1cccs1 73652477 BEPKUVBYWHKRRC-UHFFFAOYSA-N 348.447 1.911 30 40 EDEB C/C1=C/[C@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C 5663245 LOILTCBRRAVDAF-VTNVWSQMSA-N 348.395 1.870 30 40 EDEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(c2cnccn2)CC1 30110701 VTSYQFFHNLZNCO-CQSZACIVSA-N 337.383 1.464 30 40 EDEB C=CCn1c(=N)c(C(=O)NCC)cc2c(=O)n3cc(C)ccc3nc21 100627452 DUCDNDIGQXUATJ-UHFFFAOYSA-N 337.383 1.373 30 40 EDEB C[C@H](NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@@H]1CCCO1 40509146 ZMDNAVHCSBILQQ-BBRMVZONSA-N 328.416 1.853 30 40 EDEB C#Cc1cccc(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)c1 24347098 BDASBHABYJAQDR-UHFFFAOYSA-N 336.394 1.116 30 40 EDEB C=CCNC(=O)[C@@H](C)N(C)CCCCN(C)[C@H](C)C(=O)NCC=C 106801543 WDLMLIBBUUNMAE-HZPDHXFCSA-N 338.496 1.012 30 40 EDEB CSC[C@@H]1CCCN1CC(=O)N1CCN([C@H](C#N)C(C)C)CC1 110705522 CDLLQJLAOZMJHO-JKSUJKDBSA-N 338.521 1.506 30 40 EDEB CC(=O)Nc1ccc(S(=O)(=O)O[C@H](C)C(F)(F)[N+](=O)[O-])cc1 3151978 OBTUATROCWNBEN-SSDOTTSWSA-N 338.288 1.608 30 40 EDEB C#CCN(CC#C)C(=O)c1ccc(=O)n(-c2cc(C)ccc2OC)c1 95436091 ZJTIFGRHDNIQNR-UHFFFAOYSA-N 334.375 1.863 30 40 EDEB CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 5205285 HDNFJRNFMRLJAU-PUSDIMDNSA-N 338.454 1.944 30 40 EDEB CN(C)C(=O)N1CCC(C(=O)N[C@@H](C#N)c2ccccc2F)CC1 71889064 VVFHOLQOZMJDPH-HNNXBMFYSA-N 332.379 1.900 30 40 EDEB N#Cc1ccccc1OCC(=O)N[C@H]1CC(=O)N(Cc2ccccc2)C1 71847706 VGJNCGPGEDDOOY-KRWDZBQOSA-N 349.390 1.854 30 40 EDEB CC(C)S(=O)(=O)[C@H](C)C(=O)N[C@@H](C#N)c1ccc(F)cc1F 72285180 SXHFYJOTLFKIBW-RNCFNFMXSA-N 330.356 1.857 30 40 EDEB C=CC/N=C(/NCCCOC[C@@H]1CCCO1)NCCc1ccccn1 75583224 LOVVSFPDNJLCJE-SFHVURJKSA-N 346.475 1.931 30 40 EDEB CN1C(=O)N[C@@](C)([C@H]2CCCN(Cc3ccc(C#N)cc3F)C2)C1=O 76058997 BERFHAKWEOAQEX-KSSFIOAISA-N 344.390 1.850 30 40 EDEB C=C(C)CN(CC)C(=O)Cn1cc(I)cn1 77962722 LGRGKSVFJSRMBH-UHFFFAOYSA-N 333.173 1.912 30 40 EDEB C[C@@H](C(=O)N(C)CCC#N)N1CCN([C@@H](C)c2cccnc2)CC1 96424330 YHAAGDUUQWHRPC-HOTGVXAUSA-N 329.448 1.521 30 40 EDEB CN(CCC#N)C(=O)CN1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1 69418581 QDSZABUQKMERFP-HNNXBMFYSA-N 347.394 1.394 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 101314300 KXAFSTSSWMNRIG-OWXUFASKSA-N 342.417 1.443 30 40 EDEB CN1CCN(C(=O)/C(=N/Nc2ccc(Cl)cc2)C(N)=S)CC1 101393142 WMJVLOOYENRENS-LDADJPATSA-N 339.852 1.168 30 40 EDEB COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CC(OC)OC 813436 JXIJJWIGARPOFU-OAHLLOKOSA-N 335.356 1.599 30 40 EDEB C#CCNC(=O)NCc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1 58249052 FLBLMLYYAURBJF-OKILXGFUSA-N 329.400 1.368 30 40 EDEB C=CCNC(=O)[C@H](C)N1CCN(C(=O)Cc2ccc(C)cc2)CC1 58392009 VHLPESCKNMODPN-INIZCTEOSA-N 329.444 1.372 30 40 EDEB CCc1cc(N2CC[C@@H](CNc3ccc(C#N)cn3)C2)n2ncnc2n1 65464554 XVEYFGJMADDZQH-AWEZNQCLSA-N 348.414 1.892 30 40 EDEB CC(C)(O)CN1CCN(C(=O)COc2ccc(CC#N)cc2)CC1 69774012 HJGXKOGNXCZFAW-UHFFFAOYSA-N 331.416 1.047 30 40 EDEB Cc1nc(C)c([C@H](C)N(C)c2c(C#N)c(=O)n(C)c(=O)n2C)s1 71904234 LCELILOSHUTEDU-VIFPVBQESA-N 333.417 1.226 30 40 EDEB CN(CC(=O)N[C@@H]1CCCc2[nH]c(=O)ccc21)c1ccc(C#N)cn1 71827006 YWQHEDFMLIZUGU-OAHLLOKOSA-N 337.383 1.272 30 40 EDEB CN(C)[C@@H](C(=O)N1CCN(c2ccc(C#N)cn2)CC1)c1ccccc1 71841455 WHWRKCPFXCBVEJ-LJQANCHMSA-N 349.438 1.905 30 40 EDEB COCCn1cnnc1S[C@H]1CCN(c2ccc(C#N)cc2)C1=O 78358909 DXPFFFVVGRCREA-AWEZNQCLSA-N 343.412 1.694 30 40 EDEB O=C(c1ccc(=O)[nH]c1)N1CCN(CC#Cc2ccc(F)cc2)CC1 95980408 JTDIUSXDEUNETK-UHFFFAOYSA-N 339.370 1.324 30 40 EDEB CN(CC#CCNS(=O)(=O)c1cccnc1)Cc1ccccc1 85470660 UMMHHEUMHDGWBP-UHFFFAOYSA-N 329.425 1.495 30 40 EDEB C#CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 5001114 AIBLTLFBMFCZKZ-INIZCTEOSA-N 344.367 1.898 30 40 EDEB COc1cc(I)cc(/C=N/NCCC#N)c1O 2762514 UGMFOHXWVZZJMU-VIZOYTHASA-N 345.140 1.843 30 40 EDEB N#Cc1ncn(CC(=O)N2CCC(OCc3ccccc3)CC2)n1 53619806 WLQFRVSJHQRNHX-UHFFFAOYSA-N 325.372 1.358 30 40 EDEB Cc1cccn2c(=O)c3cc(C#N)c(=O)n(C[C@@H]4CCCO4)c3nc12 2209984 KYYGJWAPIMQTMV-ZDUSSCGKSA-N 336.351 1.369 30 40 EDEB aggregator CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)ccc1OCC#N 3771452 QOQFTTTUBJNJSA-DHZHZOJOSA-N 345.380 1.244 30 40 EDEB N#Cc1ccc(OCCNC(=O)N2CC[C@](O)(C(F)(F)F)C2)cc1 81499544 ZLRWIDAGYNRJKC-CQSZACIVSA-N 343.305 1.646 30 40 EDEB C=CCNS(=O)(=O)Cc1ccc(NC(=O)c2cnccn2)cc1 69508513 ZWCNBXGNRDEYIQ-UHFFFAOYSA-N 332.385 1.334 30 40 EDEB COC(=O)C1=C(C(=O)c2ccco2)[C@@H](c2ccccc2)NC(=O)N1 8718045 NSKBGLHAZHFXCA-CYBMUJFWSA-N 326.308 1.944 30 40 EDEB Cc1nn(C)c(C)c1OCC(=O)Nc1nc2c(cc1C#N)CCC2 89816864 ZSRGWEMGIFNQRM-UHFFFAOYSA-N 325.372 1.810 30 40 EDEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1OC 33958651 CYLBUOUMKRAOAT-VUTGFIISSA-N 326.352 1.845 30 40 EDEB CC[C@@H](NC(=O)CCn1cc(C#N)c(O)nc1=O)c1ccccc1 585121446 PMHZTPVIXTZANW-CQSZACIVSA-N 326.356 1.478 30 40 EDEB COc1ccc(C2=NO[C@@H]3[C@@H]4CO[C@H](O4)/C(=N\NC(C)=S)[C@H]23)cc1 100224029 WKUKFHWOJANEEF-LDOQQADJSA-N 347.396 1.462 30 40 EDEB N#Cc1c(F)cccc1N1CCN(CC(=O)NC[C@H]2CCCO2)CC1 30967973 LROZBBIFGVMZKF-CQSZACIVSA-N 346.406 1.115 30 40 EDEB N#Cc1c(NC=C2C(=O)NC(=S)NC2=O)sc2ccccc12 6088134 VZIWZNVAMUCMOF-UHFFFAOYSA-N 328.378 1.600 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCN(c3ccccc3O)CC2)c1 8394302 NHPBNSQOOXAUSL-UHFFFAOYSA-N 343.408 1.775 30 40 EDEB C[C@H](NC(=O)N1CCN(c2cc(C#N)ccn2)CC1)c1ccncc1 44909921 FXGVUYTZAZYZTP-AWEZNQCLSA-N 336.399 1.941 30 40 EDEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccccn1 4739888 SOOCXYKYKXYASS-ZDUSSCGKSA-N 338.367 1.659 30 40 EDEB CCc1n[nH]c([C@H]2CN(CCOc3ccccc3C#N)CCO2)n1 83830137 WEYVSIWGDBDRBI-OAHLLOKOSA-N 327.388 1.691 30 40 EDEB CCc1n[nH]c([C@H]2CN(CCOc3cccc(C#N)c3)CCO2)n1 83830133 GXIDERMLRSMLRY-OAHLLOKOSA-N 327.388 1.691 30 40 EDEB N#CCN1CCC(NS(=O)(=O)N2CCC[C@@H]2c2ccco2)CC1 84432398 PZPGVIAFLLDBMO-CQSZACIVSA-N 338.433 1.239 30 40 EDEB CCc1nn([C@H]2CCN(CC(F)(F)F)C2=O)c(=O)c(C#N)c1CC 95398443 HXVQREOVIKGPCO-LBPRGKRZSA-N 342.321 1.575 30 40 EDEB C[C@H](C#N)S(=O)(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 95454491 RJPVDCXOQOVJAF-DOMZBBRYSA-N 341.408 1.030 30 40 EDEB C=CCN(Cc1noc(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 79354207 NNGOVKMADQXUOX-AWEZNQCLSA-N 333.413 1.912 30 40 EDEB CC1=CC(=O)/C(=C\N2C(=O)/C(=C/c3cccnc3)N=C2S)C(=O)O1 34705582 UPRZQJFCWDOXRQ-LDFLOVLVSA-N 341.348 1.464 30 40 EDEB O=S1(=O)C[C@@H](/N=C/c2ccncc2)[C@H](/N=C/c2ccncc2)C1 5906213 AUBUBYMYICUUMS-GQZHMUEESA-N 328.397 1.180 30 40 EDEB CCN1CC[C@@H](N(C)C(=O)CNC(=O)c2ccc(C#N)cc2)[C@H](C)C1 155040248 RXNNBFMHXIGUNA-RHSMWYFYSA-N 342.443 1.477 30 40 EDEB N#CCn1c(=O)n(Cc2ccccc2Cl)c(=O)c2cccnc21 9830938 NWOWREVUEGFCLJ-UHFFFAOYSA-N 326.743 1.783 30 40 EDEB Cn1cc(-c2nccnc2CNC(=O)CCc2ccc(C#N)cc2)cn1 575620454 SWBHMXGZETZWFJ-UHFFFAOYSA-N 346.394 1.998 30 40 EDEB C[C@@H](NC(=O)CN1CCCN(c2ccccc2C#N)CC1)C1CC1 46086655 IRNUXLWULUXENQ-OAHLLOKOSA-N 326.444 1.985 30 40 EDEB CNC(=O)[C@@H]1CN(CCOc2cccc(C#N)c2)c2ccccc2O1 52049096 XRCMYEUZEFBJTL-SFHVURJKSA-N 337.379 1.951 30 40 EDEB N#CC(C#N)/N=N/c1ccc(S(=O)(=O)N[C@@H]2NCCS2)cc1 104123259 VHRSNROGODRBGP-ZFHSLQLHSA-N 336.402 1.084 30 40 EDEB CC/N=C(/NC[C@@H]1CN(C)CCN1C)N1CC[C@@H](c2ccccc2)C1 108102177 QBLDMBMBNVWICV-RTBURBONSA-N 343.519 1.687 30 40 EDEB N#Cc1ccc(NCC(=O)Nc2ncn(Cc3cccnc3)n2)cc1 58343305 GFRGHJGNTKAYAG-UHFFFAOYSA-N 333.355 1.644 30 40 EDEB Cc1cc(Br)ccc1NC(=O)C[n+]1cccc(C(N)=O)c1 13135371 ASOJZASYNFPZNK-UHFFFAOYSA-O 349.208 1.783 30 40 EDEB N#Cc1ccccc1CS(=O)(=O)NC(=O)COCC(F)(F)F 69549399 BOHRDNNURCIENU-UHFFFAOYSA-N 336.291 1.083 30 40 EDEB N#Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1 25694779 VSJAQIWGTYXVPN-UHFFFAOYSA-N 329.337 1.690 30 40 EDEB C=CCN(CCOC)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1 225622631 FPTCFIVIKZBERQ-UHFFFAOYSA-N 333.793 1.861 30 40 EDEB C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1cncc(Br)c1 132313207 IOKOTTYBMMDNPV-QMMMGPOBSA-N 325.166 1.543 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)Cn2cnc3ccccc32)C1 225797974 OPJIYMABDMIPIV-CYBMUJFWSA-N 348.366 1.378 30 40 EDEB C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)c1ccco1)C2 96229633 VQTQTQJAPZJMMB-GOSISDBHSA-N 331.416 1.603 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)CC 242592235 ONONZBFKZXZHQM-GZBFAFLISA-N 325.361 1.799 30 40 EDEB CCOc1cc([N+](=O)[O-])cc(/C=N/CCCN2CCOCC2)c1O 5673202 UZGNTQZSCMHQEP-SFQUDFHCSA-N 337.376 1.840 30 40 EDEB CCOc1cc(/C=C2/S/C(=N\C)N(C)C2=O)ccc1OCC(N)=O 14008608 ASBCFCMCKUQOSA-UXCAYTPMSA-N 349.412 1.481 30 40 EDEB C=CCNC(=O)N1CCN(c2cc(O)nnc2-c2ccccc2)CC1 1888881770 LQEZHUBQPRYYAB-UHFFFAOYSA-N 339.399 1.867 30 40 EDEB C=CCNC(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12 3007607 BDZQUYHPBZZFRN-UHFFFAOYSA-N 339.395 1.749 30 40 EDEB Cn1cc([C@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)cn1 613971964 OWPRBLCSAQNUHF-AWEZNQCLSA-N 330.413 1.860 30 40 EDEB CC[C@H]1CCCCN1C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 29750042 IFQSCZZYHYVZEQ-ZDUSSCGKSA-N 330.388 1.008 30 40 EDEB OC[C@@H](O)[C@@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1 104102298 IKUNLGFTFBMATL-ZWUCVCOVSA-N 328.372 1.267 30 40 EDEB O=C(O)C[C@H]1SC(N/N=C/c2ccccc2OC(F)F)=NC1=O 27299195 CZAVFLPBYGQHNC-JPEBENEDSA-N 343.311 1.684 30 40 EDEB C[C@@H]1C[C@@H]1CNC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 47097908 JOAAVJRCVSUFLC-DGCLKSJQSA-N 329.404 1.911 30 40 EDEB Cc1nn(CC(=O)NCC2(c3ccccc3)CC2)c(=O)c(C#N)c1C 26874129 PBDQUVOMDOSGPX-UHFFFAOYSA-N 336.395 1.580 30 40 EDEB N#Cc1c(CN2C(=O)N[C@]3(CCSC3)C2=O)cn2ccccc12 44896593 XBIWMWMPNIOMSN-INIZCTEOSA-N 326.381 1.738 30 40 EDEB CC[C@@H]1CCc2nc(SCC(=O)NCC(=O)O)c(C#N)cc2C1 8382664 HQCFGYXNKRLCBF-SNVBAGLBSA-N 333.413 1.761 30 40 EDEB CC(C)=CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 8412628 ORMXFBXSYMQRDK-UHFFFAOYSA-N 333.413 1.357 30 40 EDEB CN1CCc2c(C#N)c(SCC(N)=O)nc(N3CCCC3)c2C1 13731122 JWACRGGGOWJQLB-UHFFFAOYSA-N 331.445 1.119 30 40 EDEB N#Cc1ccccc1OCC(=O)NCc1nc(-c2cccnc2)n[nH]1 69779377 ZWKXSNMIKWKKSX-UHFFFAOYSA-N 334.339 1.434 30 40 EDEB CCN1CCC[C@H]1CN/C(N)=N/CCCCn1c(C)cccc1=O 69983095 YZGOOLVTEVXQHU-INIZCTEOSA-N 333.480 1.326 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCC2)CC1 9377947 RFBONSFWVIGTCQ-UHFFFAOYSA-N 333.413 1.191 30 40 EDEB C=C(C)CN1CCC(NC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)CC1 71879948 IXTMWPKFRAAOKR-CQSZACIVSA-N 348.413 1.963 30 40 EDEB CN(C)C(=O)CCN1CCC(NC(=O)Nc2cccc(C#N)c2)CC1 72273521 ARRLVZSNKKMLNV-UHFFFAOYSA-N 343.431 1.622 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@@H](C)c2cccnc2)CC1 95983994 XLHRSWKWTGSYTJ-WMZOPIPTSA-N 343.475 1.767 30 40 EDEB CCOC(=O)C1=C(C)NC(=NC#N)N[C@H]1c1cccc([N+](=O)[O-])c1 408729923 FDYRLFICSPOYOE-ZDUSSCGKSA-N 329.316 1.503 30 40 EDEB C[C@H](/N=C(/NCc1nc(C2CC2)no1)N[C@H]1C[C@H]1C)[C@@H]1CCCO1 255961409 UETDCDLITJPIDY-XWUBHJNHSA-N 333.436 1.958 30 40 EDEB N#Cc1ccc(CN2CC[C@@H](N3C(=O)[C@H]4CCCN4C3=O)C2=O)cc1 277357197 XHOLSOVYOQYLES-HUUCEWRRSA-N 338.367 1.086 30 40 EDEB CCCCNC(=O)C(=O)NCC(=O)Nc1cc(Cl)ccc1C#N 8188379 XGFZWEIPUOOTLL-UHFFFAOYSA-N 336.779 1.183 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1cccc(-n2cc(Br)cn2)c1 103682168 BGDOYNLBQVVJBP-GFCCVEGCSA-N 347.172 1.703 30 40 EDEB Cn1cc([C@H]2CCCN2C[C@@H](O)COc2ccc(C#N)cc2)cn1 106837411 NKFDCSSWAGZTLE-SJLPKXTDSA-N 326.400 1.869 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)[C@H]3COc4ccccc4C3)CC2)c1 44907088 HIYJGFYEGXTXGI-QGZVFWFLSA-N 348.406 1.853 30 40 EDEB C#CCN(Cc1nc(-c2cccc(C)c2)no1)[C@H]1CCS(=O)(=O)C1 65610112 NXPGUUWRBIYRCH-HNNXBMFYSA-N 345.424 1.667 30 40 EDEB CN(C(=O)CN1CCC[C@@H]1Cn1cncn1)C1(C#N)CCCCC1 69619117 JOTYODJSPXSWSY-OAHLLOKOSA-N 330.436 1.427 30 40 EDEB C[C@@H]1CC[C@H]2[C@@H](CN3CCN(C)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13 20411494 KQIOCJKZEHBBAM-BONJLBFOSA-N 348.487 1.759 30 40 EDEB biogenic CCN(C1CCN(c2nc(C)cc(C)c2C#N)CC1)S(C)(=O)=O 96429452 OWYATSUNLGEORX-UHFFFAOYSA-N 336.461 1.820 30 40 EDEB CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)COC[C@H]1CCCO1 78680721 NIDWZYCSCNDVMN-GOSISDBHSA-N 345.443 1.644 30 40 EDEB C#CCN(CCOc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 89261640 AONBZNJVXGZRRE-CQSZACIVSA-N 327.833 1.841 30 40 EDEB N#Cc1cccc(OCC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)c1 44892034 RYVBFGMGUXJRDQ-INIZCTEOSA-N 337.335 1.217 30 40 EDEB C=CCOC[C@H]1c2nnn(CC)c2CCN1C(=O)C1CCOCC1 96198495 RUHWQRQGOLFDDO-HNNXBMFYSA-N 334.420 1.353 30 40 EDEB Cc1ccc(S(=O)(=O)OCC2([N+](=O)[O-])COC(C)(C)OC2)cc1 616575215 AZCHSTBMGCGTHQ-UHFFFAOYSA-N 345.373 1.499 30 40 EDEB C[Si](C)(C)C#Cc1ccc(CNC(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1615606181 UPMBRHBQEPOXNB-MRXNPFEDSA-N 349.528 1.966 30 40 EDEB COc1cc(N2CCN(c3ncc(C#N)cc3Cl)CC2)ncn1 302130964 BGZPWWWATXQJTH-UHFFFAOYSA-N 330.779 1.732 30 40 EDEB N#Cc1cccc(NC(=O)N2CC3(CC(=O)N(CC4CC4)O3)C2)c1 1549161657 IDLVLBUZRNPJBR-UHFFFAOYSA-N 326.356 1.718 30 40 EDEB C[C@H](OC(=O)C1CCN(C(N)=O)CC1)C(=O)Nc1cccc(C#N)c1 14123372 LFKARVOXNDSWDT-NSHDSACASA-N 344.371 1.219 30 40 EDEB N#Cc1ccnc(N2CCC(COc3ccc4nccn4n3)CC2)n1 1888875835 LCCKONOTPIROPT-UHFFFAOYSA-N 335.371 1.686 30 40 EDEB COc1ccccc1N1/C(=N\C(C)=O)S[C@@H]2CS(=O)(=O)C[C@@H]21 101307105 DLXKFWXQEHCVPV-NZSQWWTLSA-N 340.426 1.317 30 40 EDEB C[C@](C#N)(NC(=O)CN1CCN(Cc2ccccc2F)CC1)C1CC1 21866998 LCAKOKSJTSXDSL-LJQANCHMSA-N 344.434 1.752 30 40 EDEB N#C[C@@H](C(CCC(=O)O)CCC(=O)O)S(=O)(=O)c1ccccc1 2362168 MDAAOYMOLZLTEM-ZDUSSCGKSA-N 339.369 1.698 30 40 EDEB C=CCNS(=O)(=O)Cc1ccc(NC(=O)NCCCOC)cc1 69739016 PROPUYBIXVCSOS-UHFFFAOYSA-N 341.433 1.450 30 40 EDEB C[C@H](Nc1cccc(NC(=O)CO)c1)C(=O)NC1(C#N)CCCCC1 66582647 MDJVRMKPFBIGCT-ZDUSSCGKSA-N 344.415 1.760 30 40 EDEB CN1C(=O)N[C@](C)([C@H]2CCCN(Cc3ccc(C#N)cc3)C2)C1=O 76059416 PVLGUKBFIBFKHV-MAUKXSAKSA-N 326.400 1.711 30 40 EDEB CN1CC(=O)N(c2ccsc2)C[C@@]12CCN(C(=O)C1(C#N)CC1)C2 96077271 UKNTUSZEEQBBIU-KRWDZBQOSA-N 344.440 1.301 30 40 EDEB CC(C)(CNc1ncc(C#N)cc1Cl)N1CCS(=O)CC1 96418724 BEYOHZWJPPNIJC-UHFFFAOYSA-N 326.853 1.861 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN[C@@H](C)c2ccncc2)CC1 97370649 JJOOQAJFTCLWOX-DOTOQJQBSA-N 329.448 1.425 30 40 EDEB CC(C)n1cc([C@]2(O)CCN(CCOc3ccc(C#N)cc3)C2)nn1 583618478 ZUDLZDLIXSOWEA-SFHVURJKSA-N 341.415 1.703 30 40 EDEB COC(=O)c1cc(C#N)ncc1N1CC[C@@](O)(c2ccc(F)cc2)C1 585132982 LEMMXKDXWINHJV-SFHVURJKSA-N 341.342 1.977 30 40 EDEB CCn1cnc2c(N3CCN(c4ncccc4C#N)CC3)ncnc21 299601954 LHKJINTVQIKJLL-UHFFFAOYSA-N 334.387 1.439 30 40 EDEB CN1C[C@H](COc2ccc(C#N)cn2)CC12CN(Cc1cccnc1)C2 585093974 VNPGUAKZIRFDSS-GOSISDBHSA-N 349.438 1.933 30 40 EDEB CNC(=O)c1ccc(CNc2ncnc3c2cnn3CCC#N)cc1 97200077 DMQAUGNQWVXKLU-UHFFFAOYSA-N 335.371 1.712 30 40 EDEB C=CCN1/C(=N/C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 5302704 YRDMQMYZBWPXRE-UBQVSUSGSA-N 342.486 1.850 30 40 EDEB CCOC(=O)C(=N\Nc1cc(C)cc(C)c1)/C(C)=N/NC(N)=S 18210771 MZLHVIYYASRXEN-NJKWAXQJSA-N 335.433 1.844 30 40 EDEB C=CCNC(=O)N1C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C1 1888844429 CFXOGFDRWXBYRG-GHMZBOCLSA-N 341.337 1.759 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCO[C@H](C(=O)N3CCCCC3)C2)n1 1889096837 PTZZLQMSGISTDS-INIZCTEOSA-N 328.416 1.788 30 40 EDEB N#Cc1ccccc1NC(=O)[C@H]1COCC(=O)N1Cc1ccccc1 75164235 FGTVSIPVRRBGGJ-QGZVFWFLSA-N 335.363 1.924 30 40 EDEB COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OC)c1OCC#N 4476168 LFWIPZASAVTFEX-CYBMUJFWSA-N 331.328 1.398 30 40 EDEB N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(O)cc1 20840587 VUZABSFCGFUZGU-UHFFFAOYSA-N 325.353 1.357 30 40 EDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC(C)=C[C@]12C#N 102685165 HWKYPXMEMPTAHC-OIISXLGYSA-N 337.383 1.572 30 40 EDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 101300684 SVQSNYGTNLQSJG-NZQCTYEBSA-N 342.417 1.837 30 40 EDEB CN/N=C(\Cc1occc(=O)c1O)C(=O)Nc1ccc(C)c(C)c1 104291069 PTOCXYBVBKGVTA-DEDYPNTBSA-N 329.356 1.719 30 40 EDEB C=C(C)Cn1c(N2C[C@@H](C)C[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C 12338907 AAUAXYVXUBOEJQ-TXEJJXNPSA-N 331.420 1.482 30 40 EDEB Cc1[nH]c(=O)nc(SCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C#N 104667320 VZNUYWBWRMFXHX-XYJRDEOASA-N 346.456 1.983 30 40 EDEB CCCC(=O)N1CCC(C(=O)NCCNc2ncccc2C#N)CC1 56633415 OOQFOVHUPLNEFD-UHFFFAOYSA-N 343.431 1.520 30 40 EDEB Cc1ccc(S(=O)(=O)NCCNC(=O)c2cccc(C#N)c2)cc1 13012354 FNZWQZVEUNHMDM-UHFFFAOYSA-N 343.408 1.575 30 40 EDEB C#CCNC(=O)CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2C 64513425 WBIHCEQPWQRRSK-UHFFFAOYSA-N 339.399 1.023 30 40 EDEB Cc1ccc(S(=O)(=O)Oc2cccc(/C=N/NC(N)=S)c2)cc1 4503265 RMDZHBHAMFFXPM-LICLKQGHSA-N 349.437 1.930 30 40 EDEB C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1cc(Cl)ccc1OC 408601247 AOYWRNBRDQSDNR-SECBINFHSA-N 332.809 1.318 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)Cn1cc(I)cn1 77962723 UXUTYUGKVRWOOA-LLVKDONJSA-N 346.172 1.542 30 40 EDEB COc1cc(/C=N\Nc2nncn2N)cc([N+](=O)[O-])c1OC(C)C 34857939 LFVJBXDEQIZIGY-UUASQNMZSA-N 335.324 1.142 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1N1[C@H]2C[C@H]3[C@H]([C@@H]2O)[C@@H]2C[C@H]3[C@H](O)[C@H]21 521398484 JUTRVNZZXNDLJV-HFMIZGJRSA-N 327.340 1.031 30 40 EDEB C=C(Cl)CN(C(=O)Cn1ncn(C)c1=O)[C@@H]1CCc2ccccc21 97233582 OOJFDWZVFAXELK-OAHLLOKOSA-N 346.818 1.850 30 40 EDEB Cc1nc(C)c(CCNS(=O)(=O)CCOC2(C#N)CCC2)s1 1615614594 PMSZOTQQABLCPX-UHFFFAOYSA-N 343.474 1.685 30 40 EDEB COC(=O)/C(=N\Nc1nnc(C)n1N)[C@@H](C#N)c1ccc(Cl)cc1 5722387 PSTOWCVBIURTQA-FGXTZJSVSA-N 347.766 1.202 30 40 EDEB CN1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1 20112159 RDVWTAVXWLTMGB-HZLBELHRSA-N 348.487 1.761 30 40 EDEB biogenic CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc2c(c1)OCO2 237309 DJYFPEDYJPIWAW-WBMJQRKESA-N 345.351 1.879 30 40 EDEB C[C@@H](C#N)CN(C)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 43100655 PPPWQWORJJTZBE-KBPBESRZSA-N 336.461 1.922 30 40 EDEB Cc1c(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cnn1C 47460823 MVQRTNOXLOIFAN-UHFFFAOYSA-N 340.387 1.428 30 40 EDEB Cc1csc(CCNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)n1 44652425 DVKZIMVHSRIBNJ-UHFFFAOYSA-N 344.440 1.920 30 40 EDEB Cc1noc(C)c1CCC(=O)N1CCN(c2ccc(C#N)cn2)CC1 71820636 OAQJNJQNVGRDFD-UHFFFAOYSA-N 339.399 1.840 30 40 EDEB CCOC[C@H](O)CN1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 95399009 YUHOCIMYSRYZLJ-MRXNPFEDSA-N 332.404 1.105 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCCc2ccc3c(c2)OCO3)cc1 33603796 HNRJSDUIRKQPDF-UHFFFAOYSA-N 330.365 1.808 30 40 EDEB Cn1nccc1[C@@H]1OCCC[C@H]1CNS(=O)(=O)CC1(C#N)CC1 594873266 QUJJHOQHORVELT-GXTWGEPZSA-N 338.433 1.111 30 40 EDEB CC[C@H](CC#N)NS(=O)(=O)c1cnc(NCCCO)c(Cl)c1 1615046089 WKBJSERDWBZQIE-SNVBAGLBSA-N 346.840 1.500 30 40 EDEB N#CCc1ccc(NC(=O)CNc2ccc(-n3cnnn3)cc2)cc1 29398588 HPBBLPVLLWFUHK-UHFFFAOYSA-N 333.355 1.779 30 40 EDEB C=CCN1CCO[C@H]2CN(C(=O)c3ccncc3OC)CC[C@@H]2C1 1565552692 STJUVGKLXKFDCA-PBHICJAKSA-N 331.416 1.439 30 40 EDEB C=CCOCc1nnn2c1CN(C(=O)Cc1ccc(F)cn1)CCC2 1565542919 IEWJJBCMDYMHNJ-UHFFFAOYSA-N 345.378 1.490 30 40 EDEB Cc1cc(N2C[C@@H]3CN(C(=O)c4ccc(C#N)cc4)C[C@H]3C2)ncn1 1775975203 BUGVOJLJKIIOST-IAGOWNOFSA-N 333.395 1.865 30 40 EDEB CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@H]1CO1 26898804 LFCOBRWBXLYQBJ-STQMWFEESA-N 341.452 1.221 30 40 EDEB Cc1[nH]c2c(C#N)cnn2c(=O)c1CCOC(=O)C1CCCCC1 100927624 NJFCKKRMOLTOIG-UHFFFAOYSA-N 328.372 1.869 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1 101276781 YFSPXXBZIYXLRM-PJHBIWMESA-N 338.454 1.612 30 40 EDEB S=C(NCCCN1CCOCC1)N/N=C1\CCCc2ccccc21 102976569 ATHQPZJQUIFJKE-LVZFUZTISA-N 346.500 1.913 30 40 EDEB N#Cc1ccc(CN2CCCN(C(=O)c3ccc[nH]c3=O)CC2)cc1 23451344 HMQLOVWHASLWDB-UHFFFAOYSA-N 336.395 1.595 30 40 EDEB NC(=O)COc1cccc(/C(O)=N/S(=O)(=O)c2ccccc2)c1 48406495 ZTMQTVSFMGGPLA-UHFFFAOYSA-N 334.353 1.244 30 40 EDEB O=C1CCCC2=C1[C@H](c1ccc(O)cc1)c1c([nH]c(=O)[nH]c1=O)N2 5600136 KORQSPLHJRLHPN-LBPRGKRZSA-N 325.324 1.333 30 40 EDEB N#C[C@H]1C(O)=NC(N2CCN(c3ccccn3)CC2)=NC12CCCC2 18155366 JLLSUKONABCWFE-AWEZNQCLSA-N 338.415 1.982 30 40 EDEB C#Cc1cccc(NC(=O)CNC(=O)Nc2nnc3ccccn23)c1 72287645 VVVDEBKJRPDLFD-UHFFFAOYSA-N 334.339 1.471 30 40 EDEB CC(C)NS(=O)(=O)[C@H]1CCN(c2nc3ccccn3c2C#N)C1 97082673 MKNCWVNIYTXZTC-LBPRGKRZSA-N 333.417 1.112 30 40 EDEB CCCN/C(=N/CCc1ccc(OC)cc1)NCc1nncn1CC 74571067 WAXKVVSRANBBAY-UHFFFAOYSA-N 344.463 1.995 30 40 EDEB Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nn1 225432343 KZOBVMFOBHNOCD-CQSZACIVSA-N 344.396 1.499 30 40 EDEB CCCN1CCC(N2CCN(S(=O)(=O)[C@@H](C#N)CC)CC2)CC1 95439689 ILAQAYUSDRNIEQ-MRXNPFEDSA-N 342.509 1.110 30 40 EDEB CC/N=C(/NCCc1ccco1)NC[C@@H]1CN2CCCC[C@H]2CO1 253370410 QKQLANXMQLAIEB-DOTOQJQBSA-N 334.464 1.631 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2c2cncnc2C3)cc1 238863219 LDXIBOSUUHHJKH-LRDDRELGSA-N 326.381 1.799 30 40 EDEB COc1cnc(O[C@@H]2CCN(c3nc(SC)ncc3C#N)C2)nc1 2087131083 NLAGHKXIOUTMKK-LLVKDONJSA-N 344.400 1.526 30 40 EDEB CCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21 540389 BNGPWYAPLYVNFQ-CAPFRKAQSA-N 335.367 1.687 30 40 EDEB Cn1nnnc1-c1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 22203222 LIPQVBSMEYAOAI-UHFFFAOYSA-N 340.368 1.550 30 40 EDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@H]1CCS(=O)(=O)C1 17637232 XHTBUYZAUKZSLL-NSHDSACASA-N 333.369 1.167 30 40 EDEB C[C@H](CNC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)N(C)C 65447389 VVYSCDCWISCFPW-GFCCVEGCSA-N 346.435 1.205 30 40 EDEB C[C@H](O/N=C/c1ccc(Cl)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1 15370165 VFKVTEJPGCWIEW-LKUYDFJCSA-N 344.820 1.382 30 40 EDEB N#Cc1cc(S(N)(=O)=O)ccc1N1CCCC[C@H](N2CCCC2)C1 84350814 YUOWOTQUJXZROK-HNNXBMFYSA-N 348.472 1.660 30 40 EDEB C#CCOc1ccc(NC(=O)NCCc2nnc3n2CCC3)cc1 86293863 DSOLHSRJSIIAPD-UHFFFAOYSA-N 325.372 1.601 30 40 EDEB CS(=O)(=O)CCOc1cccc(N=C(O)c2cccnc2O)c1 330031771 DAPGLYUZJSXLOY-UHFFFAOYSA-N 336.369 1.847 30 40 EDEB CC[C@@H](CC#N)NC(=O)c1cnc(I)c(O)c1 585089318 DNIXNFKNYOXVFG-QMMMGPOBSA-N 345.140 1.814 30 40 EDEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccccc1-n1c(C)c[nH]c1=O 252492554 MPDDPHLCYWXIGM-UHFFFAOYSA-N 342.399 1.837 30 40 EDEB O=S(=O)(/N=C(\O)[C@@H]1COCCO1)c1ccc(C(F)(F)F)cc1 48614627 SWDGWAJKYWFGJT-JTQLQIEISA-N 339.291 1.766 30 40 EDEB C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cccnc1-n1cncn1 65584856 GQHVETYUUVQXIZ-GFCCVEGCSA-N 334.339 1.940 30 40 EDEB CCNC(=S)N/N=C/c1cc(Br)c(O)c(OC)c1 6205777 NOZXQJSQXYFPKE-MKMNVTDBSA-N 332.223 1.981 30 40 EDEB N#Cc1c(CCCNC(=O)CCC(=O)c2cccs2)n[nH]c1N 6315628 CLCWKJZFBYIRCR-UHFFFAOYSA-N 331.401 1.637 30 40 EDEB CN(/N=C/c1ccc2c(c1)OCO2)C1=NS(=O)(=O)c2ccccc21 84587 DFFNXVYJJHMFBH-RQZCQDPDSA-N 343.364 1.830 30 40 EDEB O=C(NCC#Cc1ccccc1)[C@@H](Cc1ccccc1)n1cnnn1 32904664 MRIIBFPACCDAPA-GOSISDBHSA-N 331.379 1.625 30 40 EDEB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[C@@H](C#N)CCC#N)C1=O 7206563 SBCHMOJCKQNTQW-PIGZYNQJSA-N 340.339 1.626 30 40 EDEB CN(/N=C/c1ccc(Cl)c(Cl)c1)c1cc(=O)n(C)c(=O)[nH]1 4059850 MAGLLWKIDNWESD-FRKPEAEDSA-N 327.171 1.851 30 40 EDEB COc1ccc(CN2C[C@H](C(=O)N(C)C[C@@H](C)C#N)CC2=O)cc1 69417391 XKBVAXZRZHGPRU-DZGCQCFKSA-N 329.400 1.662 30 40 EDEB Cc1cc(NC(=O)CN2CC[C@@H](CNc3ccc(C#N)cn3)C2)no1 65474120 NDVGBSBKBDFSOY-AWEZNQCLSA-N 340.387 1.622 30 40 EDEB CCOc1ccccc1C(=O)NCC(=O)O/N=C(\N)c1cccs1 8986379 JNJJKKYRVAGOEQ-UHFFFAOYSA-N 347.396 1.740 30 40 EDEB CCOc1ccc([C@@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc1 55220666 PJUKYEKWVRZSLQ-FVQBIDKESA-N 326.356 1.520 30 40 EDEB COc1cc(N(C)C)ccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409409436 VFXGCIKUSKFRQG-MWDDYTRKSA-N 339.395 1.902 30 40 EDEB C/N=C(/NC)NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1 195529795 NFWUAVLJDRKVFW-AWEZNQCLSA-N 344.381 1.874 30 40 EDEB CCn1nccc1CCN1C[C@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12 252494170 NMTLMHWKSLZEJV-LIRRHRJNSA-N 335.411 1.791 30 40 EDEB C[C@H](C#N)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H](C)C#N)c1ccccc12 594378383 OQRXROBZEQDEGG-PJIJBLCYSA-N 336.395 1.823 30 40 EDEB N#Cc1cccnc1OC1CCN(S(=O)(=O)c2cccnc2)CC1 96102889 OVFVZZVLLBQDLL-UHFFFAOYSA-N 344.396 1.580 30 40 EDEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)OC)nnc12 5277595 LZXJOBWQXXOWJL-JTQLQIEISA-N 344.396 1.884 30 40 EDEB C=CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1 5340675 SUVFSPIJTRWIGH-QGZVFWFLSA-N 344.459 1.308 30 40 EDEB COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1CO 5746329 DROKQOMVNCXIEW-LICLKQGHSA-N 334.397 1.808 30 40 EDEB N#CCCN(C(=S)NCCN1CCOCC1)c1ccc(F)cc1 25285301 CRCHCIWPZBWUPP-UHFFFAOYSA-N 336.436 1.752 30 40 EDEB CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@@]2(O)C(F)(F)F 2492080 URGNBBQPNQDQPH-BJOHPYRUSA-N 347.333 1.944 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1 101318244 MHRLZZDVWWBLTM-CZYXKEEPSA-N 338.454 1.925 30 40 EDEB CCN1C[C@@H](C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)CC1=O 46847857 XLKQSMGUTXWGKH-INIZCTEOSA-N 340.427 1.465 30 40 EDEB NC(=O)/C(=N\Nc1cc(-c2ccccc2)n[nH]1)C1=NC(=O)CS1 100420717 BJWBWMYCACWIIC-UDWIEESQSA-N 328.357 1.002 30 40 EDEB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(C)C[C@H](C)C#N 106093045 AVYPLACLPJXFHT-CZUORRHYSA-N 349.456 1.381 30 40 EDEB NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cccs1 59488752 KQRLAFYPFCAGCD-NTUHNPAUSA-N 326.359 1.750 30 40 EDEB CCCCCCCCNC(=O)C(=O)NCCCN1CCOCC1 408708251 WKJFSHXUEFKVKR-UHFFFAOYSA-N 327.469 1.302 30 40 EDEB C=C(Cl)COC(=O)[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1 69616668 LNEOVIHLEVDWES-LBPRGKRZSA-N 344.820 1.778 30 40 EDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 5516052 SVQSNYGTNLQSJG-XTJHUYNNSA-N 342.417 1.837 30 40 EDEB Cc1nc(C)n(C[C@@H]2CN(CCOc3cccc(C#N)c3)CCO2)n1 72253515 GRRHQWQJGBOLLJ-SFHVURJKSA-N 341.415 1.546 30 40 EDEB C=CCNC(=O)CNS(=O)(=O)Cc1ccc(Cl)cc1Cl 97052421 AHQLBWJZUUCJLG-UHFFFAOYSA-N 337.228 1.715 30 40 EDEB Cc1nc(CN2CCN(c3ccc([N+](=O)[O-])c(C#N)c3)CC2)n[nH]1 97145454 RHPJLFJMLTZIJZ-UHFFFAOYSA-N 327.348 1.215 30 40 EDEB CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)cc1 226687250 ZNCRGPLHCWISSU-UHFFFAOYSA-N 345.380 1.484 30 40 EDEB Cn1c(SCC#Cc2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 191736957 AGYZQSQKMNVTOK-CQSZACIVSA-N 347.465 1.861 30 40 EDEB CN1C[C@H](NS(=O)(=O)c2cccc(C#N)c2)CC[C@H]1C(F)(F)F 583616457 WJGOZNPEYMETEW-YPMHNXCESA-N 347.362 1.862 30 40 EDEB N#CCCCS(=O)(=O)N1CCN(C(=O)c2ccsc2)CC1 264799754 ZPJBJPUPXKCOAU-UHFFFAOYSA-N 327.431 1.139 30 40 EDEB CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 575421090 GLTNOKYVTCOHQL-CQSZACIVSA-N 342.442 1.146 30 40 EDEB CNC(=O)C[C@]1(O)CCCN(Cc2cn3ccccc3c2C#N)C1 591646009 LTVDALQCDCBEPR-GOSISDBHSA-N 326.400 1.274 30 40 EDEB N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)C3CCOCC3)C2)c1 1775995705 FKONKTXAPQBMTE-OAHLLOKOSA-N 329.400 1.997 30 40 EDEB CCCc1cc(=O)[nH]c(/N=C(/N)Nc2cc(OC)cc(OC)c2)n1 20028232 OFSMLSAUPORLJW-UHFFFAOYSA-N 331.376 1.798 30 40 EDEB C=CCN1/C(=N\C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 101224893 YRDMQMYZBWPXRE-SAFUZZNQSA-N 342.486 1.850 30 40 EDEB COC(=O)C1=C(C(=O)c2ccco2)[C@@H](c2cscn2)NC(=S)N1 101028240 MVMOJVSPIZBZSY-SNVBAGLBSA-N 349.393 1.565 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2coc(-c3ccc(C)cc3)n2)c1=O 12971231 HBOGDKPZOJNFAH-UHFFFAOYSA-N 336.351 1.913 30 40 EDEB C#CCNC(=O)CN1CCC[C@H](CNC(=O)Nc2ccc(C)cc2)C1 69451723 FCQVDMZFBOAINV-MRXNPFEDSA-N 342.443 1.578 30 40 EDEB CC(C)(O)C#Cc1ccc(C(N2CCOCC2)N2CCOCC2)cc1 19318861 XKMAIMFAWNFCBJ-UHFFFAOYSA-N 344.455 1.472 30 40 EDEB CCCC(=O)NCC(=O)[C@H](C#N)c1nc2cc(Cl)ccc2c(=O)[nH]1 72275851 BSNDXMHHKDYVEY-NSHDSACASA-N 346.774 1.669 30 40 EDEB Cc1cccc(N2C(=O)NC(=O)[C@@H](/C=N\Cc3ccccn3)C2=O)c1 408528875 XERZHTZJVBZJCE-MXDDHBLUSA-N 336.351 1.860 30 40 EDEB N#Cc1c2n(c(=O)n(Cc3csc([C@@H]4CCCO4)n3)c1=O)CCC2 95442150 SLYPLSXCOYMSSS-ZDUSSCGKSA-N 344.396 1.184 30 40 EDEB C[C@H]1CC(=O)C2=C(CC[C@@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@@]23O)C1 31164725 UTAIBCIOWTVUDJ-JNTZWVCRSA-N 344.363 1.174 30 40 EDEB biogenic,in-vitro N#Cc1ccc(NCC(=O)N[C@@H](C2CC2)C2(CO)CCOCC2)cc1 585126526 BGQWMWPXXREWCY-SFHVURJKSA-N 343.427 1.654 30 40 EDEB CCc1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 5196141 HARUPKVEIJCNCL-FEFBVGIVSA-N 338.454 1.870 30 40 EDEB COCC/N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S1 6905918 LJRQQRPOVCVJFW-ZDUSSCGKSA-N 349.412 1.452 30 40 EDEB Cc1nn(CC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)c(=O)c(C#N)c1C 7384895 CRXDVHPPKYBOPR-HZMBPMFUSA-N 345.403 1.136 30 40 EDEB NC(N)=N/N=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 59399020 CMXHLYXTLYXGQZ-GIJQJNRQSA-N 327.300 1.421 30 40 EDEB CC(=O)N1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1 22197727 FLJVYEWIDYLIMA-UHFFFAOYSA-N 346.456 1.601 30 40 EDEB CCCCOc1ccc(C(=O)N[C@H](C(=O)OCC#N)[C@H](C)O)cc1 71921340 AZNIIUFBSNBZHI-WFASDCNBSA-N 334.372 1.411 30 40 EDEB CN1CCN(C(=O)/C(=N/Nc2cccc(Cl)c2)C(N)=S)CC1 25175354 JPXGPCSEMIPFAU-LDADJPATSA-N 339.852 1.168 30 40 EDEB C[C@H]1CCc2c(sc(NC(=O)Cn3cnc([N+](=O)[O-])n3)c2C#N)C1 2084159 WMXLSZYHGHFWLX-QMMMGPOBSA-N 346.372 1.883 30 40 EDEB Cn1cnnc1[C@@H]1CCCN(C(=O)COc2ccc(C#N)cc2)C1 44911591 PCRWISPNSRAGGU-CQSZACIVSA-N 325.372 1.472 30 40 EDEB C/[N+]([O-])=C/NC(=O)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1 4073548 PQIJSAUASGQNBR-IOXNKQMXSA-N 347.684 1.838 30 40 EDEB C[C@@](C#N)(NC(=O)COC(=O)[C@H]1COc2ccccc2O1)C1CC1 6055562 GOVIKRXFGCWNEF-PBHICJAKSA-N 330.340 1.178 30 40 EDEB CCN1CCc2c(C#N)c(N3CCCCC3)nc(NCCO)c2C1 13756919 XAMXTZQWHCFZBN-UHFFFAOYSA-N 329.448 1.726 30 40 EDEB N#Cc1cccnc1NC[C@@H]1CCN(CC(=O)NC2CCCC2)C1 65498664 GMRGYBFCIQAWFP-AWEZNQCLSA-N 327.432 1.746 30 40 EDEB C=CCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C1=O 409142449 KLVFAZIAVBLDNY-WEVVVXLNSA-N 334.244 1.287 30 40 EDEB Cn1ncc2c(N3CCN(Cc4ccc(C#N)cc4)CC3)ncnc21 14218728 SPZKLGKPVLGSKV-UHFFFAOYSA-N 333.399 1.557 30 40 EDEB N#Cc1ccccc1NC(=O)COC(=O)/C=C/C(=O)N1CCCCC1 6560569 JZAZIJQBCGRLEL-CMDGGOBGSA-N 341.367 1.609 30 40 EDEB C#CCN(Cc1ccc(F)cc1)C(=O)CCS(=O)(=O)N(C)C 97032177 ABBJTCKXXLOSES-UHFFFAOYSA-N 326.393 1.069 30 40 EDEB C/N=C(\NC[C@@H]1CCN(c2cccc(OC)c2)C1)N[C@@H](C)COC 95397056 HLMIWCHDBGWLAD-GJZGRUSLSA-N 334.464 1.721 30 40 EDEB CC(C)N1CC[C@@H](N2CCN(Cc3ccc(C#N)cc3)C(=O)C2)C1=O 95406263 BCZBORQQEIGZLI-QGZVFWFLSA-N 340.427 1.212 30 40 EDEB C#CCN(CC#C)S(=O)(=O)c1ccc(OCC(F)(F)F)nc1 95993879 FVWYRGAAJJHWSW-UHFFFAOYSA-N 332.303 1.280 30 40 EDEB Cc1nc(CN2C[C@@H]3CN(C(=O)C4(C#N)CC4)C[C@@H]3C2=O)cs1 96245228 CVZZLKGABRROIB-YPMHNXCESA-N 330.413 1.172 30 40 EDEB Cc1nnc(N/N=C/c2cc3c(cc2Br)OCO3)n1N 15227474 XLZVUEGFCCHHIQ-LNKIKWGQSA-N 339.153 1.238 30 40 EDEB CSc1ncc(C#N)c(N2CCO[C@H](C(=O)N3CCCCC3)C2)n1 1889108467 PTNPMLFCJQHVEE-ZDUSSCGKSA-N 347.444 1.288 30 40 EDEB N#Cc1ccncc1N1CCN(c2ccc(-n3cccn3)nn2)CC1 1889148860 YYBZYJMCPRQXQR-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB N#Cc1ccc(CCC(=O)N2CCC(N3C(=O)COC3=O)CC2)cc1 239593130 DQPVXGOYNPZXDB-UHFFFAOYSA-N 341.367 1.461 30 40 EDEB CC(C)n1ncc2c1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(C(=O)O)cc1 100255197 CIRHSIDKYAJGMZ-OLZOCXBDSA-N 344.327 1.892 30 40 EDEB C1C[C@@H]2[C@H]3[C@@H]4[C@H]5[C@@H]2[C@H]1O[C@@H]1O[C@]51[C@@H]1[C@@H]2CC[C@@H]5O[C@H]6O[C@@]63[C@H]([C@H]52)[C@H]41 104288642 DANHJNLSSSRGNT-DJLMYMIGSA-N 326.392 1.778 30 40 EDEB C=CCn1nnnc1SCC(=O)Nc1cc(OC)ccc1OC 27756872 SNDMEHSKCIXJGG-UHFFFAOYSA-N 335.389 1.607 30 40 EDEB CN1C(=O)/C(=N\NC2=NS(=O)(=O)c3ccccc32)c2ccccc21 13893989 JFJQIOOQZFLVCT-VKAVYKQESA-N 340.364 1.106 30 40 EDEB N#Cc1ccc(NC[C@H]2CCN(CC(=O)NCc3ccco3)C2)nc1 65474059 CPHYIUWHZONVDD-OAHLLOKOSA-N 339.399 1.596 30 40 EDEB N#CCCn1ncc2c(N3CCN(Cc4ccncc4)CC3)ncnc21 65534723 CUQPBEPANOIDST-UHFFFAOYSA-N 348.414 1.457 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 5488727 BWVZMJNUGVSKPH-PNZORISLSA-N 344.845 1.961 30 40 EDEB CCOc1nnc(CN2CCN(c3ccc(C#N)cn3)CC2)s1 71828199 BLJZQFZGCJZWHX-UHFFFAOYSA-N 330.417 1.526 30 40 EDEB N#Cc1cnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc1N 22031436 USYZAVGNRHBYJF-UHFFFAOYSA-N 330.329 1.569 30 40 EDEB CN1CCO[C@H](CN(CC2CC2)S(=O)(=O)c2ccc(C#N)cc2)C1 276961330 PXPWWIXQQHRNEA-INIZCTEOSA-N 349.456 1.290 30 40 EDEB Cn1cccc1/C=N\N1CC(=O)N(c2cccc(Cl)c2)CC1=O 17175411 VREOIEFHVZOFBV-NVMNQCDNSA-N 330.775 1.888 30 40 EDEB COC(=O)c1cc(=O)nc(N/N=C/c2ccc3c(c2)OCO3)s1 6385175 CAQWYMQKSPFYOL-GIDUJCDVSA-N 333.325 1.465 30 40 EDEB C[C@H](O)CCc1cn([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)nn1 603192112 MCCVHPQJDPSRMH-BLLLJJGKSA-N 325.372 1.441 30 40 EDEB Cn1cc(-c2ncnc3c2CN(C(=O)C2(C#N)CCCC2)CC3)cn1 1565556723 SCUYFHPFPRWCKU-UHFFFAOYSA-N 336.399 1.846 30 40 EDEB O=C1N=C2SCCCN2C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1 100893704 UDMATRQPFQMGLB-YBEGLDIGSA-N 333.329 1.224 30 40 EDEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccn2)c1=N 102170387 IXOSNSHJSJXCLP-UHFFFAOYSA-N 328.335 1.444 30 40 EDEB C=CCNC(=O)C1(NS(=O)(=O)c2ccc(C#N)cc2)CCCCC1 58265617 WXBOSCZRWPQTAB-UHFFFAOYSA-N 347.440 1.842 30 40 EDEB CC(C)[C@@H](C)NC(=O)CO/N=C(/N)c1cccnc1N1CCCCC1 48325796 NXNOSAXXTHAKBP-CQSZACIVSA-N 347.463 1.870 30 40 EDEB CCn1cnnc1CN/C(=N/C)N[C@@H]1C[C@H](C)N(c2ccccc2)C1 81210921 XREWPABWBZPJFL-LSDHHAIUSA-N 341.463 1.630 30 40 EDEB C#CCNC(=O)CNC(=O)NCCc1ccccc1C(F)(F)F 69570789 PGYFXDMMIGZWOW-UHFFFAOYSA-N 327.306 1.297 30 40 EDEB CN(C(=O)CN1CCCC[C@H]1Cn1cncn1)C1(C#N)CCCCC1 71876193 FIGGZJJNCYGERH-INIZCTEOSA-N 344.463 1.817 30 40 EDEB N#Cc1ccsc1NC(=O)CN1CCN(c2cnccn2)CC1 95947302 LMTKDWVYSVPZNP-UHFFFAOYSA-N 328.401 1.170 30 40 EDEB O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1\Nc2ccccc2C1=O 106886016 IHBOEHLUIBMBMY-BUHFOSPRSA-N 342.332 1.905 30 40 EDEB C#CC1(O)CCN(S(=O)(=O)c2c(Cl)ccnc2Cl)CC1 585135145 ZOBDCULVOQCUMZ-UHFFFAOYSA-N 335.212 1.537 30 40 EDEB CN1CCN(c2nn(-c3ccc(Br)cc3)nc2C#N)CC1 256047704 OBQHTWDYTWAXFW-UHFFFAOYSA-N 347.220 1.653 30 40 EDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 251235594 RREDZGKKYHEPHL-RBEYGZBFSA-N 342.486 1.682 30 40 EDEB CCOC(=O)C(F)(F)C1(O)CCN(c2ccc(C#N)cn2)CC1 1615586839 ZUAYLQPPSWKXSN-UHFFFAOYSA-N 325.315 1.483 30 40 EDEB C/C(=N/NC(=S)N1CCN(c2ncccn2)CC1)c1ccccn1 5551612 PXPDBWJLVFJUSN-MOSHPQCFSA-N 341.444 1.292 30 40 EDEB C=CCNC(=O)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1 35314565 DKYXDKWLXORPPS-UHFFFAOYSA-N 326.404 1.132 30 40 EDEB C/C(=N/N=C1\NC(=O)[C@@H](CC(=O)O)S1)c1cccc([N+](=O)[O-])c1 6211366 LTKCTSWSRNDNLB-CBQSTYFFSA-N 336.329 1.381 30 40 EDEB C=CCN1CCO[C@@H]2CN(C(=O)c3ncnc(C)c3C)CC[C@H]2C1 1565548579 FQJCJHYZOOXFRA-JKSUJKDBSA-N 330.432 1.442 30 40 EDEB Cc1cc(C)cc(OCCn2c(=O)c(C#N)cn(C3CC3)c2=O)c1 31457543 GVKZDQLUBJPOTF-UHFFFAOYSA-N 325.368 1.912 30 40 EDEB C#CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1 22012811 YDEZNQPWTMVPCH-GFCCVEGCSA-N 348.366 1.632 30 40 EDEB in-vitro C[C@@H](Cn1ccnc1)NC(=O)N1CCN(c2cc(C#N)ccn2)CC1 47027713 VFBWPHJBDPPGKC-AWEZNQCLSA-N 339.403 1.070 30 40 EDEB N#Cc1cccc(S(=O)(=O)Nc2ncn(Cc3cccnc3)n2)c1 69559471 ZJKNJUAVZAGUJM-UHFFFAOYSA-N 340.368 1.394 30 40 EDEB CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1 18222877 XUSWFDRNLPMACH-UHFFFAOYSA-N 339.395 1.759 30 40 EDEB N#Cc1c(NC(=O)C(=O)NCc2cccnc2)sc2c1CCC2 6673015 DZNCGXDEQNPELW-UHFFFAOYSA-N 326.381 1.758 30 40 EDEB C[C@H](C(=O)NC1CC1)N1CCN(c2ccc(C#N)c([N+](=O)[O-])c2)CC1 83966572 XYUUOWFWUAVGQU-GFCCVEGCSA-N 343.387 1.256 30 40 EDEB COc1ccc(C#N)cc1CN1CCN(Cc2n[nH]c(C)n2)CC1 97034146 BGXFMXZWORNISM-UHFFFAOYSA-N 326.404 1.311 30 40 EDEB C#CCN(Cc1ccc(F)cc1)C(=O)CCC(=O)N1CCC(O)CC1 95451498 NBVSPDCKIXTHDN-UHFFFAOYSA-N 346.402 1.551 30 40 EDEB CC/N=C(\NCc1ccccc1COC)NC[C@H](C)N1CCOCC1 95948142 XTIKFUQJOSFLBZ-INIZCTEOSA-N 348.491 1.609 30 40 EDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@]1(C#N)C=O 218187784 WNNZSDJUHDFEDA-SRVKXCTJSA-N 328.187 1.668 30 40 EDEB Cc1nsc(N2CCN(C[C@@H](O)CC3(O)CCC3)CC2)c1C#N 528509869 QSORTUVSFUDLTE-ZDUSSCGKSA-N 336.461 1.111 30 40 EDEB C=CCOC[C@H]1CN(C(=O)Cc2ccccn2)Cc2nnn(CC)c21 96045542 NCXLURDHPUVFIT-CQSZACIVSA-N 341.415 1.564 30 40 EDEB N#Cc1cc(F)ccc1N1CCN(c2ncccc2C(N)=O)CC1 96453637 OBCBMVZLZSQCBW-UHFFFAOYSA-N 325.347 1.518 30 40 EDEB N#Cc1cccc(N2C[C@]3(CCN(C(=O)[C@H]4CCCO4)C3)CC2=O)c1 96238916 QIHQYTBJNJOCEW-VQIMIIECSA-N 339.395 1.693 30 40 EDEB N#Cc1ccc(C[C@H](C#N)C(=O)NCCCOc2ncccn2)cc1 585127203 SSCNVUONNIPYPS-MRXNPFEDSA-N 335.367 1.616 30 40 EDEB N#Cc1ccc(N2C[C@]3(CCN(C(=O)c4cc[nH]n4)C3)CC2=O)cc1 585101620 WFNVMERDOOGWTB-GOSISDBHSA-N 335.367 1.551 30 40 EDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3c(F)cccc3Cl)[C@@]12C#N 19857661 YLVWRANTKLAPGE-MRVWCRGKSA-N 334.738 1.914 30 40 EDEB CN(C)C(=O)CN1CCN(C(=O)Nc2ccc(C#N)c(Cl)c2)CC1 83844082 BDBDXWOSKFMTSK-UHFFFAOYSA-N 349.822 1.449 30 40 EDEB Cc1cccnc1CN/C(=N/CCCN1CCOCC1)NC1CC1 81748883 CHJZHBYMWDMMOB-UHFFFAOYSA-N 331.464 1.310 30 40 EDEB N#C[C@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)[C@@H]1CCOC1 65476233 TVINNRGLNPGEPT-PWSUYJOCSA-N 335.795 1.389 30 40 EDEB C/N=C(/NCc1ccccn1)N[C@@H]1CCN(C(=O)c2ccccc2)C1 97022002 RXLHJQVMJYOPJI-QGZVFWFLSA-N 337.427 1.661 30 40 EDEB CC(=O)N(Cc1noc(C)n1)[C@@H]1CCN(Cc2cccc(C#N)c2)C1 84281257 RVPSPGWKZUHJSL-QGZVFWFLSA-N 339.399 1.873 30 40 EDEB C/N=C(/NCCCN1CCCCCC1)NCCNC(=O)c1ccco1 95959601 AEYOFZKDZTXFEH-UHFFFAOYSA-N 349.479 1.441 30 40 EDEB N#Cc1ccc(NCCC(=O)N2CCN(c3ccccn3)CC2)cn1 195536141 YWPRYDCMDBCDHH-UHFFFAOYSA-N 336.399 1.499 30 40 EDEB COC[C@H](C)N1CCN([C@@H]2CCN(c3sccc3C#N)C2=O)CC1 83199296 MUVLUMLNDYGOPX-DZGCQCFKSA-N 348.472 1.378 30 40 EDEB N#Cc1ccc(N2C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)nc1 1888866947 DSYGBNAIDNUCAS-HOTGVXAUSA-N 332.363 1.575 30 40 EDEB C#C[C@](C)(CC)OC[C@H](O)CN1CCN(Cc2ccccc2)CC1 22918228 JYMRNMLFRMTEBT-WOJBJXKFSA-N 330.472 1.984 30 40 EDEB COc1cccc([C@H]2[C@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)c1OC 103023789 VHBNTTLDFXCBBD-BMFZPTHFSA-N 342.355 1.138 30 40 EDEB C=CCS(=O)(=O)N[C@@H](C)c1cc(O)n2nc(C(C)(C)C)cc2n1 100217784 AKURHWHNJVQKQR-JTQLQIEISA-N 338.433 1.899 30 40 EDEB O=C(O)C[C@H]1S/C(=N\N=C\c2ccc(Br)o2)NC1=O 2253249 KAASKOMGDUNCRQ-YZXZPUIHSA-N 346.162 1.438 30 40 EDEB CN1CCCN(CCNC(=O)Nc2cc(C#N)cn2C(C)(C)C)CC1 69455368 UIVWVPIWYIKDNX-UHFFFAOYSA-N 346.479 1.874 30 40 EDEB CCOC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c(C#N)c1C 13941754 LFCSKABQPNMXIJ-UHFFFAOYSA-N 327.340 1.988 30 40 EDEB C[C@H](CCN(C)C)NC(=O)N1CCN(c2ncccc2C#N)CC1 65473288 YNHZGGIJBXJFJX-CQSZACIVSA-N 330.436 1.125 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1C 5375318 OFFYEAAKZXVEHA-CRQJOFGKSA-N 338.454 1.925 30 40 EDEB COc1ccc(-c2ccc(/C=N/Nc3nnn[nH]3)o2)cc1[N+](=O)[O-] 15930043 VRXORKQINNMZNZ-VGOFMYFVSA-N 329.276 1.823 30 40 EDEB Cc1noc([C@@H]2CCCN(c3ncnc4c3cnn4CCC#N)C2)n1 97200402 VFDWGRNJHVFLQM-GFCCVEGCSA-N 338.375 1.815 30 40 EDEB C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2cc(C)oc2C)c1 95988605 YQEUIZZYVQPHPL-UHFFFAOYSA-N 346.408 1.819 30 40 EDEB CN(CC#N)S(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1 95939313 KTXUEJUYTPBUDF-UHFFFAOYSA-N 334.151 1.501 30 40 EDEB C/N=C(\NCCC(=O)NC1CCCC1)NCCc1ccc(OC)cc1 95959537 UAENCZROANWGLO-UHFFFAOYSA-N 346.475 1.852 30 40 EDEB C=CCNC(=O)c1nc(COc2ccc3c(c2)NC(=O)CC3)no1 32102634 XREGDXWZSHUUMI-UHFFFAOYSA-N 328.328 1.449 30 40 EDEB C=CCNc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1C(=O)O 217663565 SCLKCGRXDXFYNB-JTQLQIEISA-N 328.390 1.296 30 40 EDEB N#Cc1cc(S(=O)(=O)NCCc2cccc(C(=O)O)n2)ccc1F 542858154 IVVOVHQUSAXDSZ-UHFFFAOYSA-N 349.343 1.312 30 40 EDEB N#CC[C@]1(O)CCN(C(=O)NCc2ccc(N3CCCC3)nc2)C1 591906776 YBPFWDMQGSPQMM-KRWDZBQOSA-N 329.404 1.242 30 40 EDEB Cc1cc(NC(=O)CN2C(=O)CS/C2=C\C(=O)C(C)(C)C)no1 5403970 WPMNTMMFRPWVKK-NSIKDUERSA-N 337.401 1.954 30 40 EDEB C=CCn1c(=O)c2ccc(C(=O)N[C@H](C)CC)cc2n2c(O)nnc12 21730907 SCIJLRYOMACDQP-SNVBAGLBSA-N 341.371 1.464 30 40 EDEB C=CCNC(=O)NC(=O)CN(C)CCOc1ccc(Cl)cc1 16632949 LNHJBEVXAKXIEB-UHFFFAOYSA-N 325.796 1.662 30 40 EDEB CCOC(=O)[C@H]1CCCN(C(=O)COc2ccc(C#N)cc2OC)C1 22080682 VIYZWMWIKYHOKE-AWEZNQCLSA-N 346.383 1.747 30 40 EDEB CCn1ncc(/N=C/c2cc(OC)c(OC)cc2OC)c1C(N)=O 2732998 CCSAACPTCLQHLX-QGMBQPNBSA-N 332.360 1.778 30 40 EDEB C#CCNC(=O)c1cnn(-c2ccc(OC)nn2)c1C(F)(F)F 24050205 HRAWKTUGCQFFSD-UHFFFAOYSA-N 325.250 1.053 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@@H]2CCC[C@@H]21 56193707 HIVIAMLWERIWGH-JKSUJKDBSA-N 329.400 1.576 30 40 EDEB CCc1nnc2n1CCN(CCC(=O)Nc1sccc1C#N)C2 69456687 HURSMBNIMOCSDD-UHFFFAOYSA-N 330.417 1.618 30 40 EDEB CS(=O)(=O)c1ccc(NC(=O)COc2ccc(C#N)cc2)cc1 6602967 VYMVSXTUZDYCES-UHFFFAOYSA-N 330.365 1.979 30 40 EDEB COc1cc(/C=N\Nc2nc(C)cc(C)n2)ccc1OCC(N)=O 8919841 YCHZBMMCEXRIAW-LSCVHKIXSA-N 329.360 1.412 30 40 EDEB CN(CC(=O)Nc1ccc2c(c1)CCC(=O)N2)c1ccc(C#N)cn1 67792982 RTSASTFPYWAIPB-UHFFFAOYSA-N 335.367 1.913 30 40 EDEB N#Cc1c(Cl)nsc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 68658419 WOGNOJXKPQYUTA-JTQLQIEISA-N 326.809 1.496 30 40 EDEB C#CCN1CCN(C(=O)N[C@H]2CCC[C@H](C(=O)NC(C)C)C2)CC1 89899453 ZFOHAYXMLJPCNE-HOTGVXAUSA-N 334.464 1.030 30 40 EDEB CN(CC#N)C(=O)[C@@H]1CCN(c2ccccc2Br)C1=O 72072186 MNZNJKUUNFZRRN-JTQLQIEISA-N 336.189 1.784 30 40 EDEB CCOC(=O)C1=C(COc2ccc(C#N)cc2)NC(=O)N[C@@H]1CC 9549312 AYLCYEGYGLDHQB-CYBMUJFWSA-N 329.356 1.846 30 40 EDEB N#C[C@@]1(NC(=O)c2ccc(N3CCOCC3)c(F)c2)CCSC1 71883284 VWVKTUNNIPENSF-INIZCTEOSA-N 335.404 1.791 30 40 EDEB CC[C@H](CN/C(=N/C)NCc1ncnn1C)Oc1cccc(F)c1 97021628 CGPQNPUECPDGHT-CYBMUJFWSA-N 334.399 1.477 30 40 EDEB CCc1nc2n(n1)C[C@@H](NC[C@H](O)COc1ccc(C#N)cc1)CC2 75603583 CMNDLVZWRNBROL-GJZGRUSLSA-N 341.415 1.056 30 40 EDEB N#Cc1cc(N2CCC(CS(N)(=O)=O)CC2)nc2ccccc12 75051049 VYUUNWYNYRWDEJ-UHFFFAOYSA-N 330.413 1.611 30 40 EDEB N#Cc1cccc(C(=O)N2CCn3c(Cn4cccn4)cnc3C2)c1 96201111 PHJAEWDUDLOCGA-UHFFFAOYSA-N 332.367 1.656 30 40 EDEB CN(c1cccc(C#N)c1)[C@H]1CCN(c2nc(O)c3cnn(C)c3n2)C1 585142364 USXCQSMKOIBNJC-AWEZNQCLSA-N 349.398 1.656 30 40 EDEB C[C@H](NC(=O)CN(C)c1ncnc2[nH]cnc12)c1ccc(C#N)cc1 56752571 MRQPLORNBGFQOY-NSHDSACASA-N 335.371 1.538 30 40 EDEB CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)NCc1ccco1 5403754 KOCFBIDWSQNRFR-CHHVJCJISA-N 336.413 1.928 30 40 EDEB Cc1nc(N2CCN(c3ncccc3C#N)CC2)cc(-n2cccn2)n1 1888869842 LCIHFEBWNRZXEB-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB CCN=c1ccnc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)[nH]1 1889114165 MFJBQQVTPULPOX-UHFFFAOYSA-N 349.442 1.412 30 40 EDEB C=CCC(NC(=O)Cc1ccccc1)(C(=O)OCC)C(=O)OCC 1600989 IXXQYYXVZKMQRB-UHFFFAOYSA-N 333.384 1.786 30 40 EDEB Cc1ccccc1OCCCO/N=C(/N)CC(=O)N1CCOCC1 89696775 YEVCDBOPAFKKPL-UHFFFAOYSA-N 335.404 1.302 30 40 EDEB C[C@H](NC(=O)CN1CCN(c2cc(C#N)ccn2)CC1)c1ccco1 29446439 WSTJUMQMXOZETM-AWEZNQCLSA-N 339.399 1.546 30 40 EDEB CCN1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101314854 SKXBOKJUOQMPIR-QVDVFPETSA-N 338.454 1.346 30 40 EDEB C[C@@H](C#N)OC(=O)c1cc(S(N)(=O)=O)ccc1Br 24721922 NYBQBUJHWBTZOG-LURJTMIESA-N 333.163 1.165 30 40 EDEB N#Cc1cccnc1N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 58452585 DRVQBZZNDFPPMA-UHFFFAOYSA-N 346.394 1.512 30 40 EDEB C=CCc1ccccc1OC[C@@H](O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 48234299 UJJMAXBDMYHRRJ-KXBFYZLASA-N 344.411 1.875 30 40 EDEB N#Cc1ccccc1N1CCN(CCn2nc3ccccn3c2=O)CC1 69329557 AAPNEGQLDXYEDT-UHFFFAOYSA-N 348.410 1.190 30 40 EDEB C=CC/N=C(\NCCS(C)(=O)=O)NCC(C)(C)c1cccs1 80760391 JYOOCKBUDVIIIM-UHFFFAOYSA-N 343.518 1.792 30 40 EDEB CC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)N[C@@H]1C[C@H]1C 97229778 PZWXICNYARBOLC-IAQYHMDHSA-N 341.452 1.834 30 40 EDEB CC[C@H]1CN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)C[C@@H]1N(C)C 89948394 IZGDJVUKAILMKH-YOEHRIQHSA-N 344.459 1.595 30 40 EDEB O=C(Cc1csc(-c2ccccc2)n1)N[C@H]1CCCN(O)C1=O 585087785 QFAQTYGJTFYUDV-ZDUSSCGKSA-N 331.397 1.849 30 40 EDEB CC#CCNC(=O)Nc1ccc(C(=O)N=[S@@](C)(=O)N(C)C)cc1 585119516 JLWKAEQESLYYKB-HSZRJFAPSA-N 336.417 1.546 30 40 EDEB N#Cc1cccc(C(=O)N2CCCc3cnc(N4CCOCC4)nc32)c1 1888853497 OCZZAQWPPIFZRC-UHFFFAOYSA-N 349.394 1.778 30 40 EDEB C=C(C)Cn1c(=O)c2c(nc3n(CC(=C)C)c(C)c(C)n23)n(C)c1=O 5251972 JJZMBQOFRONJPB-UHFFFAOYSA-N 341.415 1.918 30 40 EDEB CC(C)(C)c1nn2cnnc2n(/N=C/c2ccccc2[N+](=O)[O-])c1=O 2581679 SJLQVRSYXIKNIS-CAOOACKPSA-N 341.331 1.374 30 40 EDEB C#CCOc1nc(Nc2cccc([N+](=O)[O-])c2)nc(OCC#C)n1 4719594 ORRBRQWJGYYRRF-UHFFFAOYSA-N 325.284 1.547 30 40 EDEB C[C@H](NC(=O)CN1CCCN(c2ccccc2C#N)CC1)C1CC1 46086653 IRNUXLWULUXENQ-HNNXBMFYSA-N 326.444 1.985 30 40 EDEB C[C@@H]1NC(C(=O)NCC#Cc2ccccc2)=NN(c2ccccc2)C1=O 42026835 MRBLVLLJBKQOSJ-HNNXBMFYSA-N 346.390 1.493 30 40 EDEB CC(C)NC(c1ccc(NCCO)cc1)=c1ccc(=C(C#N)C#N)cc1 3042502 NKXJAGDDIBVUPE-UHFFFAOYSA-N 346.434 1.443 30 40 EDEB Cc1nn(C[C@H](O)COCc2ccccc2Cl)c(=O)c(C#N)c1C 27577650 TUQMBCAMUMPFOM-AWEZNQCLSA-N 347.802 1.963 30 40 EDEB C=CCN(CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O)C1CCCC1 69529412 FNWRZVNVSWINOO-UHFFFAOYSA-N 332.404 1.067 30 40 EDEB C[C@@H]1Cc2cc(C(=O)NC3(C#N)CCC3)ccc2N1S(C)(=O)=O 68924364 PFEDHCGQOQJSSD-LLVKDONJSA-N 333.413 1.573 30 40 EDEB C[C@]1([C@@H]2CCCN(CCOc3cccc(C#N)c3)C2)NC(=O)NC1=O 76059188 NLFWJSSTLXPCSE-RDTXWAMCSA-N 342.399 1.247 30 40 EDEB Cn1cc(C#N)cc1C(=O)N1CCN(CCOc2ccccc2)CC1 96456909 XDQZKBIYEALAGB-UHFFFAOYSA-N 338.411 1.734 30 40 EDEB CCN(CCN/C(=N/C)NCc1nc(C)no1)c1cccc(C)c1 95959602 BMGQTVFJWZSWKY-UHFFFAOYSA-N 330.436 1.878 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C[C@H]1CCOC1)C1CC1 75123691 MNJAYQPVIOIJHW-CQSZACIVSA-N 343.427 1.824 30 40 EDEB N#Cc1ccccc1CN1CCc2ncnc(N3CCOCC3)c2C1 97202406 YBBCEJOMKHRIQH-UHFFFAOYSA-N 335.411 1.743 30 40 EDEB N#Cc1ccc(N2CC[C@](O)(Cn3ccnn3)C2)c(Br)c1 585788815 MOORQDSFPBIZHR-CQSZACIVSA-N 348.204 1.554 30 40 EDEB CCc1nc(C#N)cc(NC[C@@H](Cc2ccccc2Cl)C(N)=O)n1 596125071 YWSHHPORXQFYJQ-GFCCVEGCSA-N 343.818 2.320 30 40 EDEB Cc1ccc(S(=O)(=O)NC(=O)C#CCO[C@@H]2CCCCO2)cc1 5665511 ZWDSETFGRILOIT-MRXNPFEDSA-N 337.397 1.347 30 40 EDEB CCc1ccc([C@H]2C(C(C)=O)=C(C(=O)OC)N=C3N=NNN32)cc1 13123924 DVKWMCRCYNSLEN-AWEZNQCLSA-N 327.344 1.863 30 40 EDEB O=S(=O)(/N=C(\O)NN1C[C@H]2CCC[C@@H]2C1)c1ccc(CO)cc1 3651514 IHCHVBQHVIUSTM-CHWSQXEVSA-N 339.417 1.018 30 40 EDEB endogenous,world Cn1cnc2c(N3C[C@H]4CN(c5cccc(C#N)n5)C[C@@H]4C3)ncnc21 1888897580 CKBKFNDTPWTGKF-CHWSQXEVSA-N 346.398 1.203 30 40 EDEB C[C@H]1CN(S(=O)(=O)CCNc2cccc(F)c2C#N)C[C@@H](C)O1 40091258 GBOAXRNPGYHQKK-TXEJJXNPSA-N 341.408 1.548 30 40 EDEB N#Cc1ccccc1-c1ccccc1C(=O)N1CCO[C@H](C(N)=O)C1 50857106 OSSAIPJGCCHAGT-KRWDZBQOSA-N 335.363 1.552 30 40 EDEB CCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 40528082 INQMJZKFPINCCD-SECBINFHSA-N 329.809 1.405 30 40 EDEB CC1=C[C@@]2(C#N)C3(N=C(N)[C@@]2(C#N)[C@@H](c2ccccc2)N1)OCCO3 6576946 LAOBLBUPVWWWQV-HYVNUMGLSA-N 335.367 1.326 30 40 EDEB Cc1ccoc1C(=O)[C@@H](C#N)C(=O)CCn1nc2ccccn2c1=O 102750743 CVYDBVKDZDTWMS-LBPRGKRZSA-N 338.323 1.379 30 40 EDEB COC(=O)c1cccc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c1 29750278 JJQWEAHEKHPPIS-UHFFFAOYSA-N 325.324 1.051 30 40 EDEB N#Cc1ccccc1NC(=O)CCn1nnn(-c2ccccc2)c1=O 24900628 OIAZVHLFZSNORJ-UHFFFAOYSA-N 334.339 1.329 30 40 EDEB CN1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101319025 HRDPHEXGKWOWPS-MMEFHMBZSA-N 338.454 1.346 30 40 EDEB CC[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)Cc1cccc(C#N)c1 76050100 XZWMGUJIPNAABN-DLBZAZTESA-N 333.457 1.947 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)c1 13031940 FYMCDMPGSGSPHW-QEJZJMRPSA-N 334.397 1.965 30 40 EDEB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CC#N)cc2)n1 5925229 CIPQWGJUJZMIOZ-UHFFFAOYSA-N 345.384 1.746 30 40 EDEB C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 408708078 GPDKQCIBOLNNPQ-UHFFFAOYSA-N 337.379 1.857 30 40 EDEB CCNC(=O)c1ccc(C/N=C(/N)NCCc2ccccn2)cc1 71847230 NFFZEOUWJUXCRY-UHFFFAOYSA-N 325.416 1.478 30 40 EDEB COc1ncccc1CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 84668159 XOZQMKHWKNUKEZ-GOSISDBHSA-N 336.351 1.929 30 40 EDEB N#CCc1ccc(S(=O)(=O)NC[C@@H](O)Cc2ccccc2)cc1 95432988 BSRFVBIGQIERTI-INIZCTEOSA-N 330.409 1.635 30 40 EDEB C=CCn1c(SCC(=O)N[C@H](C)CC)nc2ncccc2c1=O 31614939 NCXQCFKXCPUSEX-LLVKDONJSA-N 332.429 1.984 30 40 EDEB C=C(Br)CNC(=O)[C@H]1CN(Cc2ccccc2)CCO1 96420706 OKRNSQXTIUAPPC-CQSZACIVSA-N 339.233 1.912 30 40 EDEB COCCN(C[C@@H](O)C(F)(F)F)C(=O)CNc1ccc(C#N)cc1 594380970 XNXXPPUBKGLAKY-CYBMUJFWSA-N 345.321 1.368 30 40 EDEB C=CCc1cc(C(=O)NC[C@H]2CC[C@H](C(N)=O)O2)cc(OC)c1OC 89424166 PRFMKDVEPOUGBG-ZIAGYGMSSA-N 348.399 1.195 30 40 EDEB N#Cc1ccncc1N1CCN(S(=O)(=O)CC2CCCCC2)CC1 574581843 CKEIEIAKIRHDSD-UHFFFAOYSA-N 348.472 1.985 30 40 EDEB CC(C)(C)OC(=O)N1C[C@H](NC(=O)Nc2ccc(C#N)cn2)[C@H](O)C1 1616034693 RRBSKPCTBNCBQK-NWDGAFQWSA-N 347.375 1.055 30 40 EDEB Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)NCC#N)cc2)cc1 9683412 JBYKJPSCEALENH-UHFFFAOYSA-N 343.408 1.727 30 40 EDEB NC(=S)N/N=C\c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 8306521 IKLCLRHKVLDUDV-SOFYXZRVSA-N 333.325 1.510 30 40 EDEB Cc1nn(C)c(C)c1CC(=O)OCC(=O)Nc1sccc1C#N 10199658 FSGBOJJIVYPQQA-UHFFFAOYSA-N 332.385 1.695 30 40 EDEB CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 100623036 ULDAPNVYSDTSFM-MZBWOGCUSA-N 334.453 1.334 30 40 EDEB C=CCn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 12362649 NEBOSZRXPKZZJA-RGVLZGJSSA-N 338.371 1.445 30 40 EDEB biogenic CN(Cc1cccc(C#N)c1)C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O 25100575 ZMRPPJVFZFKSOS-HZPDHXFCSA-N 339.395 1.692 30 40 EDEB CCOC(=O)[C@@H](/C=N\S(=O)(=O)c1ccc(C)cc1)[n+]1ccccc1 104197416 UFSRRAFULLCTEZ-OKSBFYSISA-N 347.416 1.846 30 40 EDEB C=CCNC(=O)CN1CCN(c2ncnc3cc(Cl)ccc23)CC1 48312967 CGCMALNIMKRHML-UHFFFAOYSA-N 345.834 1.707 30 40 EDEB CS(=O)(=O)/N=C(\O)c1cccc(COc2ccccc2C(N)=O)c1 64666235 KCOGZZKIZJKFLT-UHFFFAOYSA-N 348.380 1.629 30 40 EDEB C#CCN1CCC(C(=O)NCCN2CCc3sccc3C2)CC1 65415458 QNSJCLFDTISCAP-UHFFFAOYSA-N 331.485 1.568 30 40 EDEB N#CC1(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)CCCCC1 14139483 SFEPBYLQJADFHE-INIZCTEOSA-N 340.427 1.241 30 40 EDEB N#CCCNC(=O)CSc1ncnc2c1cnn2-c1ccccc1 4601704 OKPOYQMUAFVPGX-UHFFFAOYSA-N 338.396 1.937 30 40 EDEB Cc1ccc(-c2csc(C3=C(N)N(NC(N)=O)CC3=O)n2)cc1 6937797 BTZGEVBNADPFEQ-UHFFFAOYSA-N 329.385 1.214 30 40 EDEB Cc1ccccc1N1C(=O)NC(=O)[C@@H](/C=N\Cc2ccccn2)C1=O 408529077 ZVNFFTKKIOAORK-AXLWCPOOSA-N 336.351 1.860 30 40 EDEB CN1CCN(Cc2cccc(C(=O)N[C@@]3(C#N)CCSC3)c2)CC1 78964584 DLGMTRGXUHMAGZ-GOSISDBHSA-N 344.484 1.563 30 40 EDEB C=CC1CCN(C(=O)NCC2CCN(S(C)(=O)=O)CC2)CC1 89484472 MYZYBNQXASQTAZ-UHFFFAOYSA-N 329.466 1.266 30 40 EDEB C=CCNS(=O)(=O)c1ccc(N[C@H](C)COC)c(C(=O)O)c1 217570626 ILJUQDVOOKXFQL-SNVBAGLBSA-N 328.390 1.296 30 40 EDEB C=CCC[C@H](O)CN1CCN(c2nccc(C(F)(F)F)n2)CC1 96473609 RLNIAEKPMNGIKT-LBPRGKRZSA-N 330.354 1.945 30 40 EDEB C=CC[C@]1(Cl)C(=O)C(Cl)=C(N2CCN(C)CC2)C1(OC)OC 20081717 MTAQOUFKTSAFTA-AWEZNQCLSA-N 349.258 1.810 30 40 EDEB COc1cccc([C@@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])c1 100254660 ODXPHWKAPXKZOB-DGCLKSJQSA-N 346.343 1.495 30 40 EDEB N#Cc1ccc(N2CCCN(C(=O)NC[C@@H]3CCCO3)CC2)cc1 42865884 KZTXHQJJCCKMGD-KRWDZBQOSA-N 328.416 1.959 30 40 EDEB Cc1nn(CC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c(=O)c(C#N)c1C 105878022 RSQYTGVNAFCEID-AJNGGQMLSA-N 328.416 1.673 30 40 EDEB N#Cc1c(F)cccc1N1CCN(C(=O)c2ncccc2O)CC1 69381977 GWYYUILDESBYJT-UHFFFAOYSA-N 326.331 1.760 30 40 EDEB Cc1cc(CO/N=C(/N)c2ccc(CN3CCOCC3)cc2)on1 63509991 WFMDUPNNKIGYLE-UHFFFAOYSA-N 330.388 1.652 30 40 EDEB Cc1nnc(CN(C)[C@H]2CCN(Cc3ccc(C#N)cc3F)C2)n1C 89736034 LTIYENYLPSKKDM-INIZCTEOSA-N 342.422 1.841 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnnn1-c1ccc(O)cc1 7036059 LNXNDQWXYRZCSV-HNNXBMFYSA-N 346.416 1.514 30 40 EDEB CCn1cc(C(=O)N2C[C@@H]3C[C@H]2CN3Cc2cccc(C#N)c2)nn1 1032705564 ZFPGFLMERNTSMG-HOTGVXAUSA-N 336.399 1.269 30 40 EDEB C=C(C)CS(=O)(=O)N1CCCN(c2nccc(OCC)n2)CC1 189742781 HRVXVKKZKKBCLK-UHFFFAOYSA-N 340.449 1.293 30 40 EDEB O=c1c2ccsc2ncn1C/C(O)=N/c1nc([C@H]2CCCO2)n[nH]1 95476677 YKBBAUXNKZVQGK-SECBINFHSA-N 346.372 1.716 30 40 EDEB Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3C(=O)c2cccc(C#N)c2)cn1 96184620 OQDXRWORXGZWLU-ZWKOTPCHSA-N 335.411 1.781 30 40 EDEB CC1(C)[C@H](NC(=O)CNc2ccc(C#N)cc2)C[C@H]1N1CCOCC1 585126531 BJIICXOKIODWIF-IAGOWNOFSA-N 342.443 1.586 30 40 EDEB CN(Cc1cccc(F)c1)S(=O)(=O)CCO[C@]1(C#N)CCOC1 1615615449 XIDWRKPMITXOSA-HNNXBMFYSA-N 342.392 1.287 30 40 EDEB CN(C)c1ccc(/C=N/NC(=S)N[C@H]2CN3CCC2CC3)cc1 1657147 LSIKPZPOJVHLHG-GYKGCMEESA-N 331.489 1.645 30 40 EDEB CC[C@H](C#N)N1CCN(c2ncc(Br)c(OC)n2)CC1 161460947 TUGRICJUUJTZNF-SNVBAGLBSA-N 340.225 1.672 30 40 EDEB CC(C)OCCCN[C@H](CC(=O)Nc1ccccc1C#N)C(=O)O 5258658 AGHMAAHVMSUACV-OAHLLOKOSA-N 333.388 1.745 30 40 EDEB N#C[C@H](C(=O)CN1CCCCCCC1=O)C(=O)Nc1ccccn1 100828126 QYFLTRVZLUOJMM-CYBMUJFWSA-N 328.372 1.522 30 40 EDEB CCCCCCC[n+]1cccc(S(=O)(=O)N2CCOCC2)c1 2022808 LWAWDISFWBJXSK-UHFFFAOYSA-N 327.470 1.965 30 40 EDEB COCCCN1C(=O)CS/C1=N\S(=O)(=O)c1ccccc1 101480318 KPSDFOOOASWWIW-YPKPFQOOSA-N 328.415 1.343 30 40 EDEB CCN(CC)S(=O)(=O)c1cccc(NN=C2C(=O)CCC2=O)c1 103445309 VPARREWRIDEVTI-UHFFFAOYSA-N 337.401 1.417 30 40 EDEB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 12544331 PIEPZBGTNMKJIS-JTQLQIEISA-N 344.375 1.739 30 40 EDEB CC[C@H](C)NC(=O)CN1CCN(CCOc2ccc(C#N)cc2)CC1 44742814 KQAJTVLTEIFPHC-INIZCTEOSA-N 344.459 1.469 30 40 EDEB COC(=O)[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)C(C)C 58163657 RGKYAUSEZOERCZ-LBPRGKRZSA-N 330.793 1.688 30 40 EDEB C=C(Br)CN1CCN(C(=O)Cc2c(C)noc2C)CC1 69420296 GYYXZZZWGZKAQE-UHFFFAOYSA-N 342.237 1.887 30 40 EDEB CC/N=C(/NCc1nc(C2CC2)no1)N1CCN(C(C)=O)C(C)(C)C1 97378377 JHXFMXVYDROHTG-UHFFFAOYSA-N 348.451 1.355 30 40 EDEB CCO[C@H]1C[C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)C12CCCC2 78585039 TZNXMJZUFPELAN-STQMWFEESA-N 332.404 1.105 30 40 EDEB Cc1noc(C)c1C(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225484766 VPKNGPMBZJCFHR-GFCCVEGCSA-N 327.344 1.637 30 40 EDEB CN1CCN(CC#N)C(=O)C12CCN(Cc1ccc(F)cc1)CC2 96050087 KRLHWWCJCQEFKV-UHFFFAOYSA-N 330.407 1.458 30 40 EDEB C#CCCCNC(=O)N1CCOC[C@@H]1c1ncnn1-c1ccccc1 252483539 FEESOIOKDNBQRE-MRXNPFEDSA-N 339.399 1.764 30 40 EDEB Cc1nc(N/N=C/c2ccccc2[N+](=O)[O-])cc(N2CCOCC2)n1 5003242 DVQWQORBPZHEBV-GZTJUZNOSA-N 342.359 1.976 30 40 EDEB C#CCNC(=O)c1ccc(OCC(=O)N2CCCCC2)c(OCC)c1 22760582 GINYPSGKZDVQET-UHFFFAOYSA-N 344.411 1.840 30 40 EDEB C/C(=N\NC1=NS(=O)(=O)c2ccccc21)c1ccc2c(c1)OCO2 45870863 HYYIAXVKTRVUHC-LICLKQGHSA-N 343.364 1.878 30 40 EDEB C#Cc1cccc(NS(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1 58154573 RLKPGFLPDQPHBF-UHFFFAOYSA-N 339.380 1.753 30 40 EDEB Cn1cc(C(=O)NC2CCN(c3c(F)cc(C#N)cc3F)CC2)cn1 65589671 PTOVFFHBOBEFRI-UHFFFAOYSA-N 345.353 1.969 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 5370789 ACKGGHPNEUVLQI-AUHJOAGFSA-N 346.380 1.586 30 40 EDEB Cc1cccc(OCCNC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1 7385162 FEUDOQPIANVVBZ-UHFFFAOYSA-N 340.383 1.235 30 40 EDEB CC[C@@H](OC)/C(O)=N/S(=O)(=O)c1cccc(S(C)(=O)=O)c1 68723486 MOPDTPANYNVPCU-LLVKDONJSA-N 335.403 1.160 30 40 EDEB C#CCN1CCC(C(=O)N2CCNC(=O)[C@@H]2c2cccs2)CC1 81294407 SZVBORKDOSKKPC-HNNXBMFYSA-N 331.441 1.093 30 40 EDEB N#CCOc1ccc(CC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1 89783490 SIMOSCGXJFWLFC-UHFFFAOYSA-N 348.355 1.776 30 40 EDEB CC(C)n1cnnc1[C@@H]1CCCN(S(=O)(=O)CCCC#N)C1 95986159 CHWZDRJZGAXPDH-CYBMUJFWSA-N 325.438 1.672 30 40 EDEB Cc1cc(NC(=O)CCN/C=C2/C(=O)Oc3ccccc3C2=O)on1 1547200799 GQZWAEFXVUSKBF-FMIVXFBMSA-N 341.323 1.587 30 40 EDEB C#Cc1cccc(NC(=O)C(=O)N2CCN(Cc3ccccn3)CC2)c1 119951521 VKLJAIJYGYSPOO-UHFFFAOYSA-N 348.406 1.346 30 40 EDEB C[C@@H](O)CCc1cn([C@H]2CCCN(c3ccc(C#N)cc3)C2=O)nn1 603238429 LTRCIQHNGRCSNF-DYVFJYSZSA-N 339.399 1.831 30 40 EDEB COC(=O)N[C@H](/C(O)=N/S(=O)(=O)CCc1ccccc1)C(C)C 66730163 XYHFREIGKQWFLF-ZDUSSCGKSA-N 342.417 1.896 30 40 EDEB N#Cc1ccnc(N2C[C@H]3CCC[C@@]3(COc3ncc(F)cn3)C2)n1 1888843979 KGRAPFFVPNCLMS-PXAZEXFGSA-N 340.362 1.963 30 40 EDEB CN(c1ncc(Br)cc1C#N)C1CN(c2cnccn2)C1 1889089490 LEPRCYIBYQOHNO-UHFFFAOYSA-N 345.204 1.831 30 40 EDEB CS(=O)(=O)NCCc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1 16260519 YDBBCXNPEWLUAW-UHFFFAOYSA-N 343.408 1.902 30 40 EDEB N#Cc1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 4846623 IOKUVLUYYDBEEA-UHFFFAOYSA-N 341.348 1.341 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(/C)NCc2ccc3c(c2)OCO3)C1=O 101034598 JDMLLDCIHDNPPU-GXDHUFHOSA-N 343.339 1.043 30 40 EDEB CN(CC(=O)N1CCN(c2ccccn2)CC1)Cc1cccc(C#N)c1 26331451 LPHKHWLISDXXGD-UHFFFAOYSA-N 349.438 1.734 30 40 EDEB N#CCSCC(=O)N1CCC(NC(=O)CCc2ccccc2)CC1 58224463 LTGHYXPFWCZQIA-UHFFFAOYSA-N 345.468 1.983 30 40 EDEB CC(=O)NCCNC(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1 69151689 CIRPXMTVFWNLKX-AWEZNQCLSA-N 347.394 1.101 30 40 EDEB N#CCc1ccc(OC[C@H](O)CN2CCN(C(=O)C3CC3)CC2)cc1 65532157 JHOGNLVUBMEETA-QGZVFWFLSA-N 343.427 1.047 30 40 EDEB C=C(C)CN(CC)C(=O)COc1ccc(S(=O)(=O)N(C)C)cc1 69587101 SNVTYSVHLPYCIQ-UHFFFAOYSA-N 340.445 1.740 30 40 EDEB Cc1cc(N/N=C/c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1 4837558 UBKKUJMDJHRIIM-GZTJUZNOSA-N 342.359 1.976 30 40 EDEB O=C1/C(=C/c2ccc3c(c2)OCCO3)NS(=O)(=O)c2ccccc21 9421815 AWIDMGDJKXTVPH-LCYFTJDESA-N 343.360 1.974 30 40 EDEB C[C@H](CNC(=O)N1CC(Oc2ccc(C#N)cc2)C1)Cn1cccn1 97142028 WVBVQMRFKDPYGN-CQSZACIVSA-N 339.399 1.864 30 40 EDEB CC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 113648885 URUMIJQEKNQEHN-GFCCVEGCSA-N 334.328 1.299 30 40 EDEB C[C@H](NCCNS(=O)(=O)c1ccn(C)c1)c1cccc(C#N)c1 95988124 HWILIWPHRIWEBD-ZDUSSCGKSA-N 332.429 1.526 30 40 EDEB C=CCNC(=O)[C@@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1 225718695 PPYKKAOAEJHJAR-CQSZACIVSA-N 326.418 1.542 30 40 EDEB N#Cc1cccnc1NCCNC(=O)N1CCN2CCCC[C@@H]2C1 96404199 SZNMXMLRKXYBAE-OAHLLOKOSA-N 328.420 1.245 30 40 EDEB CCN1CCC[C@@H]1CNS(=O)(=O)c1ccc(C#N)c(Cl)c1 48353945 DHCJVYLSPSFYPZ-GFCCVEGCSA-N 327.837 1.974 30 40 EDEB C#CCCCS(=O)(=O)Nc1ccc([S@@](=O)(=NC)N(C)C)cc1 1615613335 IADZYJAZLMYDEW-JOCHJYFZSA-N 343.474 1.775 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 169303991 VKYNYPBNPCWUIW-CPARMYGSSA-N 327.296 1.575 30 40 EDEB C[C@@H]1CCc2c(sc(NC(=O)CCN3CCNC(=O)C3)c2C#N)C1 40480337 MASJWRLFPWWMSY-LLVKDONJSA-N 346.456 1.505 30 40 EDEB C#CCNC(=O)c1cc([N+](=O)[O-])ccc1I 32488749 GXXXOIKXHREPEF-UHFFFAOYSA-N 330.081 1.562 30 40 EDEB COC(=O)COc1c(Cl)cc(/C=N/NC(N)=S)cc1OC 6735783 DXTVCWYJZBLEBJ-PJQLUOCWSA-N 331.781 1.068 30 40 EDEB C=CCNC(=O)NC(=O)COC(=O)CCc1c[nH]c2ccccc12 8649906 WSLHWGRBSVSJBP-UHFFFAOYSA-N 329.356 1.656 30 40 EDEB CC(=O)N1CCc2ccccc2[C@H]1CC(=O)[C@@H](C#N)C(=O)NC(C)C 102389271 GZNIRBDRAOVMJH-IAGOWNOFSA-N 341.411 1.756 30 40 EDEB COc1ccccc1-n1cnnc1SCC(=O)N(C)CCC#N 2726195 NGZDUOJIBTVPKC-UHFFFAOYSA-N 331.401 1.740 30 40 EDEB CC[C@H]1CN(CC(=O)Nc2oc(C)c(C)c2C#N)CCN1C[C@H](C)O 107351143 DPHQBRMFDBDLDR-WFASDCNBSA-N 348.447 1.484 30 40 EDEB Cn1c(N2CCC(Cc3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O 12585211 VUIPSGCWDYBKML-UHFFFAOYSA-N 338.411 1.415 30 40 EDEB COc1cccc(/C=C2\S/C(=N\C(C)=O)NC2=O)c1OC(C)=O 4695905 LZMHGYLWOWDJJC-GHXNOFRVSA-N 334.353 1.727 30 40 EDEB C=CCNC(=S)NC[C@H](c1ccc(OC)cc1)N1CCOCC1 16318426 IHGCXICZLFUDDG-MRXNPFEDSA-N 335.473 1.719 30 40 EDEB Cc1cccc(N2C(=O)NC(=O)[C@H](/C=N\Cc3ccccn3)C2=O)c1 408528878 XERZHTZJVBZJCE-VUQQOUJSSA-N 336.351 1.860 30 40 EDEB CN(CCNC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C1CC1 95955102 MPDIXHBRLSPZJU-UHFFFAOYSA-N 327.432 1.380 30 40 EDEB Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)NC2=C1C(=O)CCC2 86062885 AKTHFJFHZLTZIN-LLVKDONJSA-N 343.339 1.985 30 40 EDEB C=CCOc1ccccc1C(=O)NCc1nc(C(=O)OCC)n[nH]1 584908886 ZRUROVBAMSHXHH-UHFFFAOYSA-N 330.344 1.476 30 40 EDEB Cn1cc(O[C@@H]2CN(c3cccc(-n4cccc4)c3C#N)C[C@H]2O)cn1 603411011 FWLYVXCABNUUJS-RTBURBONSA-N 349.394 1.711 30 40 EDEB C[C@@H](Cn1cccn1)NC(=O)N1CCN(c2ccc(C#N)cn2)CC1 50141546 FPMDHGNPGNYXED-AWEZNQCLSA-N 339.403 1.070 30 40 EDEB C/N=C1/S[C@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C(=O)N1C 5698345 NETMZQYCOKUZPI-BFWGRDPESA-N 336.373 1.791 30 40 EDEB COC[C@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S1 13100757 VSICMYFCDLYQNM-CABZTGNLSA-N 339.392 1.777 30 40 EDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC(C)=C[C@@]12C#N 13143125 HWKYPXMEMPTAHC-PVAVHDDUSA-N 337.383 1.572 30 40 EDEB N#Cc1ccccc1N/N=C1\C(=O)N(C(N)=S)N=C1c1ccccc1 13573757 HTVACVYSXXKKQU-QNGOZBTKSA-N 348.391 1.816 30 40 EDEB Cc1nn(C)c(C)c1C(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225487486 QVKKQTJWZJXRCD-ZDUSSCGKSA-N 340.387 1.382 30 40 EDEB N#Cc1ccc(S(=O)(=O)Nc2cnn(C[C@H]3CCCO3)c2)cc1 40135031 IEDUTQXSIIRDNO-CQSZACIVSA-N 332.385 1.735 30 40 EDEB N#Cc1[nH]c(=O)n(-c2ccccc2)c(=N)c1/N=C/c1ccc(O)c(O)c1 100936806 YHTJEHQYSILMKN-VUZLXNELSA-N 347.334 1.679 30 40 EDEB CCCn1nc(C(=O)OCC(=O)NC2(C#N)CCCCC2)ccc1=O 21234890 ZEPXZEZJIAVYMZ-UHFFFAOYSA-N 346.387 1.153 30 40 EDEB C=CC[C@]1(Cl)C(=O)C(Cl)=C(N2CCOCC2)C1(OC)OC 547431 KEIYAGYJHSHTTO-ZDUSSCGKSA-N 336.215 1.895 30 40 EDEB C=C(C)CN(CC)C(=O)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C 22203550 UTPIMCXVUIWMRH-UHFFFAOYSA-N 336.388 2.000 30 40 EDEB CC1=NNC(=O)/C1=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12413087 NYBMUKIVQCIDID-UHFFFAOYSA-N 349.416 1.135 30 40 EDEB Cc1nnc(SCCOc2cccc(C#N)c2)n1CC(=O)N(C)C 58218775 CDCQZEASJBRNSH-UHFFFAOYSA-N 345.428 1.718 30 40 EDEB CCc1nnc2n1CCN(C(=O)[C@H](C)Oc1ccccc1C#N)C2 69774297 XLTBHIMQSAKLCY-LBPRGKRZSA-N 325.372 1.522 30 40 EDEB Cc1nc(C)n(C[C@@H]2CCCCN2CCC(=O)N(CC#N)CC#N)n1 69877283 NCQTUPXBZBPVER-INIZCTEOSA-N 343.435 1.015 30 40 EDEB COC(=O)N1CCC[C@@H](NC(=O)Nc2cc(C#N)ccc2OC)C1 69895923 SSICPXBUZDWMKN-GFCCVEGCSA-N 332.360 1.919 30 40 EDEB COc1cccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c1 5489780 XJNUAZDEHNMGTD-NLDVWJBCSA-N 340.426 1.317 30 40 EDEB CN(CC(=O)N1CCC[C@H]1[C@@H]1CCCN1C)c1ccc(C#N)cn1 69902004 YTCGUDZSANNDCX-HOTGVXAUSA-N 327.432 1.475 30 40 EDEB C=CCN1C(=O)/C(=C/c2ccccc2OCC#N)C(=O)NC1=S 408902014 JWBNHGNEBYIEMW-ZRDIBKRKSA-N 327.365 1.402 30 40 EDEB COc1cccc(NC(=O)N(CCC#N)CCN2CCOCC2)c1 72285558 JRBIBTSMMCXHFD-UHFFFAOYSA-N 332.404 1.775 30 40 EDEB CN1C(=O)N[C@](C)([C@@H]2CCCN(Cc3ccc(C#N)cc3F)C2)C1=O 76058994 BERFHAKWEOAQEX-RDTXWAMCSA-N 344.390 1.850 30 40 EDEB N#CCn1nc2n(Cc3ccccc3)c(=O)c3ccccc3n2c1=O 64860573 SZUAKPCNNLGCQB-UHFFFAOYSA-N 331.335 1.383 30 40 EDEB N#Cc1c[nH]nc1NS(=O)(=O)c1cc(F)ccc1Br 91052521 XLYRMDJFHAZRFL-UHFFFAOYSA-N 345.153 1.984 30 40 EDEB C=CCOc1ccccc1C(=O)N1CCN(CCOCCOC)CC1 585090611 ZHAUTSOMVMQOQL-UHFFFAOYSA-N 348.443 1.672 30 40 EDEB C=CCOc1ccccc1C(=O)N1CCN(c2nnc(C)n2C)CC1 585130045 GEPJTDPVCSSTMU-UHFFFAOYSA-N 341.415 1.651 30 40 EDEB CCS(=O)(=O)NCCNc1ccc(Br)cc1C#N 96008445 OSEMOEZRDYOVHX-UHFFFAOYSA-N 332.223 1.672 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 17028110 HDBKPAFJMFGCBZ-CZYXKEEPSA-N 338.454 1.346 30 40 EDEB C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)([C@@H]1[C@@H]3C(=O)O)[C@H](O)C[C@@H]2O 252517067 ZGHAVKULRAPSKM-HLRYPIFNSA-N 348.395 1.107 30 40 EDEB endogenous,in-man N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccccc1Cl 2072793 ALXCTOSLYFYVIW-AEGPPILISA-O 326.763 1.749 30 40 EDEB CS(=O)(=O)c1cccc(OCC(=O)NC2(C#N)CCCCC2)c1 40543405 RQCGGNDAXYIPAI-UHFFFAOYSA-N 336.413 1.812 30 40 EDEB CNc1ccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1[N+](=O)[O-] 23425039 CPFZIGVSIDMPFP-CSPWOOARSA-N 330.296 1.865 30 40 EDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cccc(C(=O)O)c1 3227205 ZGZTWAGMCRPEPT-UHFFFAOYSA-N 334.335 1.978 30 40 EDEB Cn1cc(C(=O)NC2CCN(c3ccc(C#N)cc3F)CC2)cn1 69491008 RDWPKHUXSAVPCX-UHFFFAOYSA-N 327.363 1.830 30 40 EDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 4475941 WWMJFMRVILHPLS-GOSISDBHSA-N 327.384 1.654 30 40 EDEB N#CCN1CCC(CNS(=O)(=O)c2c(F)cccc2Cl)CC1 97147117 NCVAGFYLAXLPJF-UHFFFAOYSA-N 345.827 1.993 30 40 EDEB N#Cc1cc(S(N)(=O)=O)ccc1N[C@@H]1CCN(CC(F)(F)F)C1 84350825 BDRYZJDACCTZFS-SNVBAGLBSA-N 348.350 1.254 30 40 EDEB Cc1ccnc(-n2cc(S(=O)(=O)N(C)C3(C#N)CCC3)cn2)c1 95466250 NMURGBLHQDLWJA-UHFFFAOYSA-N 331.401 1.643 30 40 EDEB C[C@@H](C(=O)N(C)CCC#N)N1CCN([C@@H](C#N)c2ccccc2)CC1 78968961 VITSELJSXQNWQI-WMZOPIPTSA-N 339.443 1.629 30 40 EDEB C=CCN1CCN(C(=O)c2cn[nH]c2-c2ccc([N+](=O)[O-])cc2)CC1 72328759 IDPBXGCJOXYSJJ-UHFFFAOYSA-N 341.371 1.929 30 40 EDEB COc1c(C)cnc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c1C 96411904 CXSUUGMJTJUPOY-UHFFFAOYSA-N 326.356 1.285 30 40 EDEB N#Cc1cccc(C(=O)N2Cc3cncn3[C@@H](C(=O)NCC3CC3)C2)c1 585095851 PGWKKBVEANWINI-QGZVFWFLSA-N 349.394 1.478 30 40 EDEB CCCc1cc(=O)[nH]c(N/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)n1 32511725 SXSCVMGMUCRYIC-LZYBPNLTSA-N 347.331 1.791 30 40 EDEB CC(C)N1CC2(CN(C(=O)C3(C#N)CCCC3)C2)c2nccnc21 1565556732 SEOZZLKSKMDTLU-UHFFFAOYSA-N 325.416 1.869 30 40 EDEB N#Cc1ccc(N2C[C@H]3CN(C(=O)c4ccncc4F)C[C@H]3C2)nc1 1065982367 GJCJXFDYXGSEIR-OKILXGFUSA-N 337.358 1.696 30 40 EDEB C=CCNC(=S)NC[C@@H](c1ccc(OC)cc1)N1CCOCC1 16318427 IHGCXICZLFUDDG-INIZCTEOSA-N 335.473 1.719 30 40 EDEB COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)COc1ccc(C#N)cc1 101177167 WOZHKSLKSOSHDI-PYTWLRIVSA-N 328.368 1.641 30 40 EDEB N#Cc1cn(Cc2ccnc(OCc3ccccc3)c2)c(=O)nc1O 48229401 UZAVSEKBZVGVDY-UHFFFAOYSA-N 334.335 1.843 30 40 EDEB CN/C(=N\Cc1cccc(OC(C)C)c1)NCCN1CCOCC1 69631737 NNKPCUWPYPBECY-UHFFFAOYSA-N 334.464 1.471 30 40 EDEB Cc1noc([C@@H](C)N2CCN(CC(=O)NC3(C#N)CCCC3)CC2)n1 69391700 UXCFAALAVNWWKP-CYBMUJFWSA-N 346.435 1.009 30 40 EDEB CC1CCN(C(=O)CN2CC[C@H](CNc3ncccc3C#N)C2)CC1 65502588 KEARKEOHLLELAK-MRXNPFEDSA-N 341.459 1.946 30 40 EDEB CC(=O)N1CCN(CCN/C(=N\Cc2ccccc2)NC(C)C)CC1 72594543 WXNAEPDHYSVZDC-UHFFFAOYSA-N 345.491 1.294 30 40 EDEB CCS(=O)(=O)CCN/C(=N\[C@@H](C)[C@@H]1CCCO1)NCC(C)C 73314904 CQQKVEMAYJOQOG-KBPBESRZSA-N 333.498 1.180 30 40 EDEB N#Cc1ccc(S(=O)(=O)CCn2nnc(-c3cccs3)n2)cc1 75093562 WGLUGXUPFLTYIG-UHFFFAOYSA-N 345.409 1.747 30 40 EDEB C=CCN1CC[C@]2(CN(CC(=O)N(C)C)C[C@H]2c2ccccc2)C1=O 96201899 ZTTQXRVNSBLSMP-FXAWDEMLSA-N 341.455 1.579 30 40 EDEB C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@@H](C(C)=O)N1c3ccc(C)cc3C=C[C@@H]21 13689261 MRCAHFUVKMSZEB-XWTMOSNGSA-N 336.391 1.955 30 40 EDEB COC(=O)CN/C=C\C(=O)c1ccc(I)cc1 6621511 TXPJYQFTGWDLFA-SREVYHEPSA-N 345.136 1.750 30 40 EDEB Cn1c(N2CCC(c3ccc(O)cc3)CC2)c(C#N)c(=O)n(C)c1=O 29530997 QRFZKXLIYIFZJT-UHFFFAOYSA-N 340.383 1.045 30 40 EDEB Cc1nn(CC(=O)NCCc2c[nH]c3ccccc23)c(=O)c(C#N)c1C 7385575 LYQRQZYWWGYXDW-UHFFFAOYSA-N 349.394 1.572 30 40 EDEB CN(CC(=O)NC(C)(C)C)Cc1nc2ccccc2c(=O)n1CC#N 22085551 LHLWOJXGSZCVLO-UHFFFAOYSA-N 341.415 1.267 30 40 EDEB O=C1CS/C(=N\CN2CCOCC2)N1c1ccc([N+](=O)[O-])cc1 103549798 NRDWNJHGLOXZID-PFONDFGASA-N 336.373 1.320 30 40 EDEB CC(C)[C@H](CNC(=O)COc1ccccc1C#N)N1CCOCC1 23195762 FDPCFSCLBVOIMI-INIZCTEOSA-N 331.416 1.410 30 40 EDEB CCOC(=O)c1ccc(-c2ccc(/C=N/Nc3nn[nH]n3)o2)cc1 408978855 NQZCNMSWNIOQNP-CXUHLZMHSA-N 326.316 2.082 30 40 EDEB C#CCOC(=O)C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCCC1 4783839 SORIJMJCVBSPPG-OAHLLOKOSA-N 345.355 1.564 30 40 EDEB Cn1cc(C#N)c(NS(=O)(=O)c2ccc(C(F)(F)F)nc2)n1 97082343 MDTUVMOTIUMFSO-UHFFFAOYSA-N 331.279 1.506 30 40 EDEB c1ccc(CCN/C(=N\C2CC2)NCCCOC[C@H]2CCCO2)nc1 95350559 SLWNTNPDGNKDQP-GOSISDBHSA-N 346.475 1.907 30 40 EDEB COc1ccccc1NC(=O)/C(=C/[C@@H]1CC(=O)NC1=S)C(C)=O 33493153 SICCQPPYVHNOEK-UEUZTHOGSA-N 332.381 1.613 30 40 EDEB C[C@H](C#N)CN(C)S(=O)(=O)NC[C@H]1CCCO[C@H]1C(C)(C)C 252571997 YRTKLOXZNRTITG-MGPQQGTHSA-N 331.482 1.754 30 40 EDEB CN(C)CCN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1 169993296 WIRWGFIDNRFLER-UHFFFAOYSA-N 333.241 1.014 30 40 EDEB CN(CC(=O)Nc1ccccn1)S(=O)(=O)c1ccc(C#N)cc1 25391649 UYCQQEIQRLZTHC-UHFFFAOYSA-N 330.369 1.212 30 40 EDEB Cc1ccoc1C(=O)[C@H](C#N)C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 102765488 NICDBEMSDHNOTI-VHSXEESVSA-N 342.273 1.890 30 40 EDEB CCOC(=O)N1CCC(NS(=O)(=O)c2cccc(C#N)c2)CC1 16088744 LEAPUFABDLWGAG-UHFFFAOYSA-N 337.401 1.457 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCCC[C@@H]2C)c1 16230379 GSUGAXPYVBOUNB-BBRMVZONSA-N 334.441 1.907 30 40 EDEB C[C@@H]1CN(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)CCO1 72301228 LKRDZNLVYAPZBU-CYBMUJFWSA-N 329.404 1.352 30 40 EDEB C/N=C(\NC[C@H]1CCN(c2cccc(OC)c2)C1)N[C@H](C)COC 95397059 HLMIWCHDBGWLAD-HUUCEWRRSA-N 334.464 1.721 30 40 EDEB N#Cc1c(N)nc(N2CCOCC2)c(C#N)c1C(=O)c1ccccc1 66088762 VPTYHBOQOJLOIQ-UHFFFAOYSA-N 333.351 1.475 30 40 EDEB CC/N=C(/NCc1ncnn1C)N1CC[C@H](c2ccc(OC)cc2)C1 95410031 QVCNBDSYWZHTKV-HNNXBMFYSA-N 342.447 1.779 30 40 EDEB N#Cc1ccc(NCC(=O)N2CCS(=O)(=O)[C@@H]3CCC[C@@H]32)cc1 585087016 OCDAENLEOJQDIR-LSDHHAIUSA-N 333.413 1.148 30 40 EDEB N#Cc1cccc(NC(=O)N2CCS(=O)(=O)C[C@@H]2C2CCC2)c1 585118994 LRDFDMATUVTZKH-OAHLLOKOSA-N 333.413 1.989 30 40 EDEB N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N[C@H]1CCS(=O)(=O)C1 27562449 TYSGOJZPRBSKRC-JTQLQIEISA-N 348.340 1.720 30 40 EDEB N#Cc1c(F)cccc1N1CCN(C(=O)Nc2nncs2)CC1 40525214 QDMNHMVSAHSYOS-UHFFFAOYSA-N 332.364 1.903 30 40 EDEB CCc1nnc(N/N=C/c2cc(Br)ccc2O)n1N 6489986 ARKVSARFJYNISZ-MKMNVTDBSA-N 325.170 1.468 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 101299327 KZUBXBGKDKMCLD-ZZDFFKCPSA-N 344.845 1.961 30 40 EDEB COc1cc(/C=N/NS(C)(=O)=O)cc(Br)c1OC 408843648 RMQYKHSTTWNEMF-WUXMJOGZSA-N 337.195 1.349 30 40 EDEB Cc1cc(NC(=O)[C@H](C)N2CCN(c3cc(C#N)ccn3)CC2)on1 96305374 QSRPWBBUOUKZFO-ZDUSSCGKSA-N 340.387 1.399 30 40 EDEB Cc1cc(/C(O)=N/S(C)(=O)=O)ccc1I 78442031 MWNBCUCJKBESJR-UHFFFAOYSA-N 339.154 1.864 30 40 EDEB N#Cc1cccc(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)c1 225483813 ZEFXKQDEOFEASB-OAHLLOKOSA-N 333.351 1.904 30 40 EDEB N#Cc1ccc(N2C[C@@H](C(=O)N3CCCOC3)CC2=O)cc1Cl 575603449 IORFZBASZNNABZ-LBPRGKRZSA-N 333.775 1.771 30 40 EDEB C[C@@H](CN1CCCCC1)NS(=O)(=O)Cc1cc(C#N)ccc1F 195574152 OEBZROBJYMFOAU-ZDUSSCGKSA-N 339.436 1.991 30 40 EDEB C=CCN(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)CC)CC1 330710301 UBKIEOMTTYHVSS-UHFFFAOYSA-N 342.383 1.625 30 40 EDEB Cc1cc(C(=O)NCCn2cc(C#N)c(O)nc2=O)cc(C)c1F 585127657 GNSFHJBYHNLMGC-UHFFFAOYSA-N 330.319 1.007 30 40 EDEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)OC)nnc12 5277598 LZXJOBWQXXOWJL-SNVBAGLBSA-N 344.396 1.884 30 40 EDEB CCOC(=O)C1=C(C)N/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)C1=O 16682314 YAZSQDNKURDBBP-YRNVUSSQSA-N 332.312 1.954 30 40 EDEB O=c1[nH]cnc2[nH]c(N/N=C/c3cc(Br)ccc3O)nc12 6382830 YOOYBLXCWSUITM-AYSLTRBKSA-N 349.148 1.560 30 40 EDEB C/C(O)=C1/C(=O)C(=O)N([C@@H](C)C(=O)O)[C@H]1c1ccc([N+](=O)[O-])cc1 101152745 DTWDNLMSUBHZBA-HLSULMPRSA-N 334.284 1.352 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1NC[C@@H]([C@H]1CCOC1)N1CCOCC1 24203866 GZDQJIAJIRZRSJ-GUYCJALGSA-N 346.387 1.616 30 40 EDEB CC[C@H](CO)NC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12 4044511 NYMVCEGUDVJZHD-TVOSSHKKSA-N 337.460 1.872 30 40 EDEB biogenic C#Cc1cccc(N(Cc2ccco2)Cc2cc(=O)n(C)c(=O)n2C)c1 69413919 VAFKKHRCMMONHU-UHFFFAOYSA-N 349.390 1.865 30 40 EDEB COc1cc(/C=C/C(=O)N2CCN(C)C[C@@H]2C)ccc1OCC#N 89937709 DYFZCEBOGOBXBH-DYLGSBMWSA-N 329.400 1.773 30 40 EDEB CCc1cnc(CN(C)[C@H]2CCN(CCn3cc(C#N)cn3)C2)o1 76047777 XXLFHFIWHSIMEA-HNNXBMFYSA-N 328.420 1.511 30 40 EDEB CN(CC(=O)NC1(C#N)CCCC1)C[C@H]1CCCN1c1cccnn1 71859948 XNXXPNAXHAKSED-OAHLLOKOSA-N 342.447 1.330 30 40 EDEB C=CCc1cc(/C=C2\N=C(S)NC2=O)cc(OC)c1OCC(=O)O 36542273 BULPWEIQBWMTCW-WDZFZDKYSA-N 348.380 1.644 30 40 EDEB N#Cc1cc(F)c(S(=O)(=O)N[C@@H]2CCCC[C@@H]2CN)c(F)c1 195544607 VDGPEQFWGCZQBZ-ZWNOBZJWSA-N 329.372 1.632 30 40 EDEB N#CC1(NC(=O)CNc2cnn(-c3ncccn3)c2)CCCCC1 585137200 LWJXLCRGZAEVHA-UHFFFAOYSA-N 325.376 1.417 30 40 EDEB N#Cc1ccc(N2C[C@@]3(CCN(C(=O)C4CC(O)C4)C3)CC2=O)cc1 585101612 OPHVPAJRFFQFFZ-KJXMEXGPSA-N 339.395 1.285 30 40 EDEB CC[C@@H]1CN(/C(=N/CC[C@@H]2CCCO2)NCCO)C[C@@H](CC)O1 1615587978 BGDAJAHUMXWUBA-OAGGEKHMSA-N 327.469 1.383 30 40 EDEB O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 115160975 ASJXVGSUYQIIBC-UHFFFAOYSA-N 343.167 1.324 30 40 EDEB CCOC(=O)c1cc(=O)c2c(O)c(C[C@H]3CO3)cc(C[C@H]3CO3)c2o1 157828 XWPORILQNZQHJZ-RYUDHWBXSA-N 346.335 1.558 30 40 EDEB CSc1ncc(C)c(N2CCN(c3nccc(C#N)n3)CC2)n1 1888856794 OLMOSTDSUCCNAI-UHFFFAOYSA-N 327.417 1.495 30 40 EDEB N#Cc1ccc(N2C[C@@H]3CCN(c4ncnc5c4CCC5)[C@H]3C2)nc1 1889098119 QJIYURKBVUTOQD-YOEHRIQHSA-N 332.411 1.947 30 40 EDEB COC(=O)c1ccc(COc2ccc(/C=N/NC(N)=S)cc2)o1 13636102 USLSSENXZVTXHD-CAOOACKPSA-N 333.369 1.812 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccco2)C(OC)(OC)C1(OC)OC 340813 VZAWRSFSFUMBCY-OCCSQVGLSA-N 339.344 1.428 30 40 EDEB N#Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)NC(=O)CO2 25694791 HIYQDSJFZQKJAL-UHFFFAOYSA-N 329.337 1.690 30 40 EDEB CCCCN(C)S(=O)(=O)N1CCN(c2cc(C#N)ccn2)CC1 44914326 RQQVDGZTYKEITO-UHFFFAOYSA-N 337.449 1.052 30 40 EDEB C=CCNC(=O)NC(=O)COC(=O)c1ccccc1OC(F)F 3365561 KPASLRCBXUYAIL-UHFFFAOYSA-N 328.271 1.457 30 40 EDEB CC(=O)N1CCC[C@@H]1[C@H]1CCCN1CC(=O)NC1(C#N)CCCC1 69947803 WWEQVPVLSLZAMH-HZPDHXFCSA-N 332.448 1.414 30 40 EDEB O=C(C1CC1)N1CCC[C@@H](/C(O)=N/S(=O)(=O)N2CCCCC2)C1 71859294 ZRQXKLMLYPNQTR-CYBMUJFWSA-N 343.449 1.322 30 40 EDEB C=CC/N=C(/NCc1cccc(OC)c1OC)N1CCC[C@@H](O)C1 72271948 HELUGUMCPYOUQN-OAHLLOKOSA-N 333.432 1.792 30 40 EDEB CC(C)N1C(=O)N[C@]2(CCN(CCOc3ccc(C#N)cc3)C2)C1=O 84597354 HPVOGWCRDRTEMF-SFHVURJKSA-N 342.399 1.342 30 40 EDEB CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Nc1cnn(C)c1 95973289 YYAFTMCYAISWJV-UHFFFAOYSA-N 326.404 1.887 30 40 EDEB O=C1NC(=S)N=C(O)/C1=N\Nc1cc(C(=O)O)ccc1Cl 38290755 AUNHFOXAFDTUJQ-UHFFFAOYSA-N 326.721 1.177 30 40 EDEB CN(C)C(=O)CC1CCN(C[C@H](O)COc2ccccc2C#N)CC1 527564648 NNGGFTRKUGZOOC-KRWDZBQOSA-N 345.443 1.488 30 40 EDEB COc1ccc([C@@H](C/N=C(/N)N(C)C2CC2)N2CCOCC2)cc1 195559270 GKDUNKCZEBTAEI-QGZVFWFLSA-N 332.448 1.477 30 40 EDEB N#Cc1cccc(N[C@@H]2CO[C@@]3(CCN(C(=O)N4CCCC4)C3)C2)n1 96072933 YZBJVGWCIMSNAF-YJBOKZPZSA-N 341.415 1.814 30 40 EDEB Cc1nc(CCNS(=O)(=O)c2ccc(F)c(C#N)c2)cs1 96403955 IQEQTTCIADYSNT-UHFFFAOYSA-N 325.390 1.983 30 40 EDEB C[C@@H](C#N)C(=O)N1C[C@@]2(CCN(C(=O)[C@H](C)C#N)C2)c2ccccc21 594378384 OQRXROBZEQDEGG-TYILLQQXSA-N 336.395 1.823 30 40 EDEB C=C(CNC(=O)N1CCC[C@]2(C1)NC(=O)NC2=O)c1ccccc1 1615054987 DPRUXEYCIMYYTD-QGZVFWFLSA-N 328.372 1.083 30 40 EDEB COC(=O)C1CCN(S(=O)(=O)/N=C(\O)c2ccccc2F)CC1 52767226 VGTRQDSTWJKGBS-UHFFFAOYSA-N 344.364 1.260 30 40 EDEB CC1=C(C(=O)O)N2C(=O)C(=N/C(O)=C(\N)c3ccccc3)[C@H]2SC1 1560410221 OQYSZJNPRQIWBJ-KMZFHUKPSA-N 345.380 1.544 30 40 EDEB C=C(Br)CNC(=O)N1CCC2(CC1)[C@@H](O)C[C@@H]2OCC 162483130 IKGKZAGOAPKEIL-RYUDHWBXSA-N 347.253 1.857 30 40 EDEB COC(=O)/C(C#N)=N\Nc1ccc(I)cc1 4656921 METSRAKGVHTKQH-ZROIWOOFSA-N 329.097 1.756 30 40 EDEB Cc1n[nH]c(C)c1C(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225487399 LHUGDXLCNKEIAY-LBPRGKRZSA-N 326.360 1.372 30 40 EDEB COc1ccc(NC(=O)Cn2cnc(SC)c(C#N)c2=O)cc1 33268080 ZPJAJRYOVJCZGK-UHFFFAOYSA-N 330.369 1.484 30 40 EDEB Cc1oc(NC(=O)CN2CCN(c3ncccn3)CC2)c(C#N)c1C 40479734 YJIAQLAYRRMBCU-UHFFFAOYSA-N 340.387 1.319 30 40 EDEB 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Cc1nc([C@H]2CCCN2C[C@H](O)COc2ccc(C#N)cc2)no1 95393680 DYVWMDZVNJROQQ-GOEBONIOSA-N 328.372 1.827 30 40 EDEB C=CC/N=C(\NCc1ccn(C(C)C)n1)NCc1nncn1CC 95405817 IKPLGGMRVYUGDB-UHFFFAOYSA-N 330.440 1.497 30 40 EDEB Cc1nc(N2CCN(c3cc(C#N)ccn3)CC2)cc(-n2cccn2)n1 1888869880 UBGOAMJSSWVSRV-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB CCN=c1nc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)cc[nH]1 1889114162 LBXHCRKRWFTWOE-UHFFFAOYSA-N 349.442 1.412 30 40 EDEB CN(Cc1nccn1C(F)F)S(=O)(=O)c1cccc(C#N)c1 30009234 LBTYWOVGTHHARY-UHFFFAOYSA-N 326.328 1.971 30 40 EDEB CCC[C@H]1CN(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CCO1 108373887 AVIZXHRKYPLLQE-DLBZAZTESA-N 336.480 1.180 30 40 EDEB Cc1ccccc1N1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@@H]21 101312076 IAVVNUNBOWENTN-YXEAAEFPSA-N 349.437 1.510 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)NCc2cc[nH]n2)CC1 48273810 JDKOJACHULMVJL-UHFFFAOYSA-N 341.375 1.179 30 40 EDEB COc1cc(C#N)ccc1OCC(=O)NCc1ccc(C(=O)O)cc1 13272963 PZSIIMASHIGWMY-UHFFFAOYSA-N 340.335 1.960 30 40 EDEB Cc1cc(NC(=O)CCNC(=O)OCC(F)(F)F)n(CCC#N)n1 65593090 HMCONHORWJAPFF-UHFFFAOYSA-N 347.297 1.722 30 40 EDEB Cn1cc([C@H]2C[C@@H]2C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 71841451 VGVVQXWQZGJALN-CVEARBPZSA-N 336.399 1.139 30 40 EDEB Cc1ccc(S(=O)(=O)N2CCN(c3cnccc3C#N)CC2)cc1 94131453 DSMZODJJSLTQMH-UHFFFAOYSA-N 342.424 1.773 30 40 EDEB C#Cc1cccc(NC(=O)C(=O)NCc2nc(-c3ccco3)n[nH]2)c1 72291127 DZQYUVNRLXXELK-UHFFFAOYSA-N 335.323 1.301 30 40 EDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)C1(C#N)C#N 218187304 FGWCUCYHYIQIMJ-MNOVXSKESA-N 325.187 1.993 30 40 EDEB C=CCOC[C@@H]1CN(C)C(=O)[C@@H]2CCN(C3CCOCC3)CC[C@H]12 96066444 UJGJLFDJYKYBMM-CGTJXYLNSA-N 336.476 1.784 30 40 EDEB C/N=C(/NCCc1ccco1)N1CCN(c2cc(C)ccn2)CC1 97377835 SAVSMMXTESODOE-UHFFFAOYSA-N 327.432 1.923 30 40 EDEB COC[C@H]1CN(C(C)=O)CC12CCN(c1cnc(C#N)nc1)CC2 247974279 ZEIDLVJXENMKSL-CQSZACIVSA-N 329.404 1.060 30 40 EDEB N#Cc1ccsc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 14678264 UMFBUUADVQAHHC-UHFFFAOYSA-N 347.377 1.403 30 40 EDEB Cc1nnc2c(N3CCC[C@@H](COc4cc(C#N)ccn4)C3)nccn12 1776008039 UNOTWJNSIAJUJB-OAHLLOKOSA-N 349.398 1.995 30 40 EDEB N#Cc1cccnc1N1C[C@H]2CN(c3ncnc4n[nH]cc34)C[C@@H]2C1 2087050549 RBRWICWVBHMWOC-STQMWFEESA-N 332.371 1.192 30 40 EDEB COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1 3293018 YCTYJDCBCMAABL-UHFFFAOYSA-N 326.356 1.924 30 40 EDEB C=CCNC(=O)C1CCN(c2ccc3nnc(C(C)C)n3n2)CC1 20734083 FJSXNNNZIMKSPN-UHFFFAOYSA-N 328.420 1.766 30 40 EDEB C=CCn1cnnc1SCC(=O)NC[C@@H]1COc2ccccc2O1 8246079 JUMRINZMHVOWQE-GFCCVEGCSA-N 346.412 1.512 30 40 EDEB CN(C)C(=O)CNC(=O)c1ccc(COc2ccccc2C#N)o1 48229472 OLXDHAWZJFZJIQ-UHFFFAOYSA-N 327.340 1.548 30 40 EDEB CC[C@@H](C)/C(O)=N/S(=O)(=O)CCN1C(=O)c2ccccc2C1=O 48537929 URRQZGLDVXEGDF-SNVBAGLBSA-N 338.385 1.615 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(\C)Nc2ccccc2NC(C)=O)C1=O 13751717 SKGKHUCIQBVUIA-UVTDQMKNSA-N 342.355 1.595 30 40 EDEB COc1ccc(-c2csc(C3=C(N)N(C[C@@H](C)O)CC3=O)n2)cc1 13720947 FWNFIXXADVCSOE-SNVBAGLBSA-N 345.424 1.712 30 40 EDEB Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H](Cn2cncn2)C1 96496871 HPJMYSYIUXNPAL-HNNXBMFYSA-N 345.428 1.559 30 40 EDEB COc1ccccc1N1C(=O)NC(=O)[C@H](/C=N\Cc2ccco2)C1=O 408526558 DMBHBXLKPBALGR-XACIZNRCSA-N 341.323 1.758 30 40 EDEB N#Cc1cccnc1NCCOC(=O)c1cccc2c1OCCO2 78985014 BFPLOKCESDCNOR-UHFFFAOYSA-N 325.324 1.993 30 40 EDEB Cc1ccn(-c2ccc(N3CCN(c4cc(C#N)ccn4)CC3)nn2)n1 358785487 IHVCXQWQYZJLDG-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCC(=O)O 33927873 RIHZBCVAYMVZQZ-IDUWFGFVSA-N 346.299 1.908 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN2C[C@@H](C)OCC2(C)C)CC1 96490687 KIXUVRMMBKZSCS-CVEARBPZSA-N 336.480 1.178 30 40 EDEB COCCC(=O)N1CC[C@H](O)[C@@]2(C1)CN(C)/C(=N\c1ccccc1)O2 257331282 XSDJAMQLJKKAIK-ASBLKLPYSA-N 347.415 1.005 30 40 EDEB C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O 257539629 SEEGHKWOBVVBTQ-NLSDAZQSSA-N 330.380 1.912 30 40 EDEB CN(CCC#N)C(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4374442 ARGOPGTYJPMSBA-LBPRGKRZSA-N 344.371 1.118 30 40 EDEB N#Cc1cnc(SCC(=O)Nc2ccc3c(c2)OCO3)nc1N 9295620 GYFCPRWSCADFMS-UHFFFAOYSA-N 329.341 1.390 30 40 EDEB CCS(=O)(=O)c1ccc(NCC(=O)NC2(C#N)CCCC2)cc1 11039546 ZVULCNQEHNEIHO-UHFFFAOYSA-N 335.429 1.845 30 40 EDEB COC(=O)[C@@H](C)N(C1CC1)S(=O)(=O)c1ccc(Cl)c(C#N)c1 69597287 LCHVMOFIFMXDOZ-SECBINFHSA-N 342.804 1.926 30 40 EDEB COC[C@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(Br)cc1 103502878 RPFKMHMLBNRJPG-CABZTGNLSA-N 339.189 1.923 30 40 EDEB COC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(-n2cccc2)cc1 103503021 GKRDNIQYSMORMJ-CJNGLKHVSA-N 325.368 1.951 30 40 EDEB CC(=O)N1CCN([C@@H]2CN(Cc3cc(C#N)ccc3F)C[C@H]2C)CC1 107058147 AAOBDRVPHBQHBX-AUUYWEPGSA-N 344.434 1.682 30 40 EDEB N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)[C@H]2CCCO2)CC1 43833746 LZNRHSWWCAUKMZ-CQSZACIVSA-N 342.355 1.634 30 40 EDEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1N 4538461 MWWYPZOHYXFMOQ-UHFFFAOYSA-N 340.368 1.854 30 40 EDEB Cc1nc(NS(=O)(=O)c2cnn(C)c2)sc1SCC#N 66253717 UBALEOKMVRAWLD-UHFFFAOYSA-N 329.432 1.602 30 40 EDEB C=CCn1c(=O)n(CCO)c(=O)c2c3c(sc21)COC(C)(C)C3 6760631 OPSQIBQRWCMSPC-UHFFFAOYSA-N 336.413 1.254 30 40 EDEB C[C@@H]1CCc2ccccc2N1S(=O)(=O)/N=C(\O)c1cnn(C)c1 71859337 AKBZNDDTZRZVDF-LLVKDONJSA-N 334.401 1.811 30 40 EDEB COC[C@H](C)N/C(N)=N/C[C@@H](c1ccccc1OC)N1CCCC1 71847203 JVBPHCWONDSTKE-HOCLYGCPSA-N 334.464 1.771 30 40 EDEB CCO[C@@H]1C[C@@H](NC(=O)Cc2noc(C)c2C#N)C12CCOCC2 548435016 BJUNOKLNYRHCCE-HUUCEWRRSA-N 333.388 1.488 30 40 EDEB CCOC(=O)N1CCC(NC(=O)CSc2ncccc2C#N)CC1 71326954 WVHDBZSYHGYFNG-UHFFFAOYSA-N 348.428 1.782 30 40 EDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(N)C#N 218201280 YYRXNZLCIMNUES-WOPDTQHZSA-N 329.219 1.571 30 40 EDEB N#C[C@H](c1ccccc1)N1CCN(CC(=O)NCC(F)(F)F)CC1 80905505 UGQMITOXQJNUJE-CQSZACIVSA-N 340.349 1.547 30 40 EDEB CCCCN(C)C[C@@H]1OC[C@H](NC(=O)c2ccc(C#N)cc2)[C@H]1O 514289421 SQDOESHAQWRMIA-YESZJQIVSA-N 331.416 1.148 30 40 EDEB biogenic,in-vitro CN/C(=N/C[C@H]1CCOc2ccccc21)NCCN1CCOCC1 225455160 LHJFOSLKTKFCKN-OAHLLOKOSA-N 332.448 1.050 30 40 EDEB 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40 EDEB CN(CCC#N)C(=O)Cn1cnc2ccc(Br)cc2c1=O 23105151 ZIVKSNCBCARMEU-UHFFFAOYSA-N 349.188 1.531 30 40 EDEB CC(=O)NCc1ccc(C(=O)[C@@H](C#N)C(=O)N2CCSCC2)cc1 102759058 LGISVQKXZQZZCE-OAHLLOKOSA-N 345.424 1.221 30 40 EDEB Cc1ccc(CNC(=O)[C@@H](C#N)C(=O)CCn2ccccc2=O)cc1 102752364 RNHGQKLVDGQTRA-INIZCTEOSA-N 337.379 1.572 30 40 EDEB CCNC(=O)c1ccc(C)c(NCC(=O)N[C@@](C)(C#N)C2CC2)c1 55857904 QIBCUDCUYUGFAV-SFHVURJKSA-N 328.416 1.965 30 40 EDEB N#C[C@@H](NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)[C@H]1CCOC1 58313005 MFVLQKDPMJVXJT-SWLSCSKDSA-N 332.360 1.832 30 40 EDEB CN1CCN(C(=O)C(=O)Nc2cccc(C#N)c2)Cc2ccccc21 70028527 DMDRSRZLNUIMII-UHFFFAOYSA-N 334.379 1.975 30 40 EDEB COc1nccc(N2CCc3nnc([C@H]4CCCO4)n3CC2)c1C#N 67975402 CAWLZDCAQPYSOY-CQSZACIVSA-N 340.387 1.468 30 40 EDEB CN(C)[C@H](CNC(=O)C(=O)Nc1ccc(C(C)(C)C#N)cc1)C1CC1 96410739 QIPBGWAYYMSJHL-MRXNPFEDSA-N 342.443 1.883 30 40 EDEB COc1cccc2c1OCC(/C(O)=N/S(=O)(=O)c1cnn(C)c1)=C2 71892381 LPMHQXUOFRXYEC-UHFFFAOYSA-N 349.368 1.550 30 40 EDEB N#Cc1ccc(N2CC[C@@H](NCc3nnc4n3CCCC4)C2=O)cc1 72299694 BLHZTQWRYCRHCK-OAHLLOKOSA-N 336.399 1.381 30 40 EDEB N#CCCn1ccc(NC(=O)[C@@H]2CN(Cc3ccccc3)CCO2)n1 78116026 KVDBZTJGRATSQM-INIZCTEOSA-N 339.399 1.636 30 40 EDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C1(C#N)C#N 218187374 FGWCUCYHYIQIMJ-WDEREUQCSA-N 325.187 1.993 30 40 EDEB CS(=O)(=O)/N=C(\O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 78984520 DAZSTKCSRWTFJY-ZETCQYMHSA-N 347.374 1.177 30 40 EDEB Cc1nnc(N/N=C/c2ccccc2I)n1N 98086401 FYKDDGHFNFYONM-AWNIVKPZSA-N 342.144 1.351 30 40 EDEB CN(CC(F)(F)F)C(=O)CNC(=O)NCc1cc(C#N)ccc1F 96440821 HJBCDLFOCMHELC-UHFFFAOYSA-N 346.284 1.517 30 40 EDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2S(=O)(=O)c1cccs1 96186261 QCIGSBHFSRPMRZ-VXGBXAGGSA-N 326.443 1.688 30 40 EDEB N#Cc1ccc(N2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)c(F)c1 69351796 LQOKZFHFPWRRIF-UHFFFAOYSA-N 326.331 1.348 30 40 EDEB COc1cc(/C=N/NC(N)=S)ccc1Oc1ccc([N+](=O)[O-])cn1 5738389 ZKRYTJJSGBHMBI-REZTVBANSA-N 347.356 1.958 30 40 EDEB COC(=O)C(=O)C1=CC=C(c2ccc(OC)cc2)S[C@@H]1C(=O)OC 16216436 MBRIREMTYKEONH-HNNXBMFYSA-N 348.376 1.993 30 40 EDEB Cc1cc(C#N)nc(N2CCN(C(=O)c3cscn3)[C@@H](C)C2)n1 591165253 CZCAQJCFYZZEEC-NSHDSACASA-N 328.401 1.464 30 40 EDEB C#CCN1CCN(c2ncnc3sc(C(=O)OCC)c(C)c23)CC1 24201942 BFPNDSCFELJUGG-UHFFFAOYSA-N 344.440 1.932 30 40 EDEB C=CCN1C(=O)[C@@H]2[C@@H](C(C)=O)N3c4ccc(C)cc4C=C[C@H]3[C@@H]2C1=O 248379385 MRCAHFUVKMSZEB-XLAORIBOSA-N 336.391 1.955 30 40 EDEB CCOc1ccnc(N2CCN(C(=O)c3sccc3C#N)CC2)n1 3212 JHRSKBXVDFFPRA-UHFFFAOYSA-N 343.412 1.771 30 40 EDEB O=C(CN1C(=O)CCC1=O)Nc1cccc(C#Cc2ccccn2)c1 32786960 FVKDIHUAGRQXBG-UHFFFAOYSA-N 333.347 1.569 30 40 EDEB C/C1=C\[C@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C 104246022 LOILTCBRRAVDAF-DZNRYMMQSA-N 348.395 1.870 30 40 EDEB CCOC(=O)C1=C(C)NC(=NC#N)N[C@H]1c1ccc(O)c(OCC)c1 408732865 ZZMOMTUJINCDNP-HNNXBMFYSA-N 344.371 1.699 30 40 EDEB Cc1ccc(OC[C@H](O)COc2ccc(C#N)cc2)c([N+](=O)[O-])n1 8710559 YEHCESXNRYMQAM-CYBMUJFWSA-N 329.312 1.989 30 40 EDEB Cc1nc2c(c(C)c1CNC(=O)C1(C#N)CCCCC1)c(=O)[nH]n2C 72285351 MMZNBTRDJQBPOG-UHFFFAOYSA-N 341.415 1.969 30 40 EDEB C=CCNc1ncc2c(=O)n(-c3ccc(OC)cc3)c(O)nc2n1 67263495 PKJFEJYPLUTUSL-UHFFFAOYSA-N 325.328 1.488 30 40 EDEB C=CCOC[C@@H]1CN(C(=O)Cc2ccsc2)Cc2nnn(C)c21 96198548 AUMXUYHKCKIXHU-ZDUSSCGKSA-N 332.429 1.748 30 40 EDEB Cc1ccc(NCC(=O)N[C@@](C)(C#N)C(C)C)cc1-n1cnnn1 25742871 NQPTURXOPMKNQA-INIZCTEOSA-N 327.392 1.437 30 40 EDEB C=CCn1c(SC/C=C(\C)Cl)nc2c1c(=O)n(C)c(=O)n2C 4957416 ZUJBCLRDXXFKQG-RMKNXTFCSA-N 340.836 1.854 30 40 EDEB Cn1c(=O)cc(/C=N\c2ccc(S(N)(=O)=O)cc2)c2ccccc21 104084345 IZZPEWNKXOINRD-ODLFYWEKSA-N 341.392 1.937 30 40 EDEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccnc1 34889822 BBCPEAAITZODKQ-UHFFFAOYSA-N 344.396 1.805 30 40 EDEB C#CCN1CCC(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3)C2)CC1 71847743 VDCIGZHKHZCUPV-GOSISDBHSA-N 339.439 1.249 30 40 EDEB Cc1cnn(C2CN(Cc3nc4ccccc4c(=O)n3CC#N)C2)c1 71879635 CSVYQHBCMXHXSX-UHFFFAOYSA-N 334.383 1.482 30 40 EDEB N/C(=N/C[C@H](C(=O)N1CCOCC1)c1ccccc1)N1CCCCC1 97001391 LYEUXOXRNNLPAM-KRWDZBQOSA-N 344.459 1.430 30 40 EDEB CCc1nc(CCNc2ccc(S(N)(=O)=O)cc2C#N)cs1 95403173 FMTHSZAZMILDFM-UHFFFAOYSA-N 336.442 1.879 30 40 EDEB Cc1nnc(CNS(=O)(=O)Cc2cccc(C#N)c2)n1C1CC1 95941925 NYQQJIHWQINAGQ-UHFFFAOYSA-N 331.401 1.413 30 40 EDEB C/N=C(\NCc1nnc2n1CCC2)N[C@H](C)c1cc(C)ccc1OC 89611992 TYDYHXJYDJGRNA-CYBMUJFWSA-N 342.447 1.968 30 40 EDEB C=CCn1c(=O)nc2n1C(=O)N(c1ccc(Br)cc1)C2 32105642 ZBSFWAXNTJQHFQ-UHFFFAOYSA-N 335.161 1.982 30 40 EDEB CS(=O)(=O)N[C@H]1CCCN(c2c(C#N)cnc3ccccc23)C1 131417722 BTILPBBRHGJFLE-ZDUSSCGKSA-N 330.413 1.624 30 40 EDEB C#CCN(C)C(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1F 225402276 DDNJMMVESGHSML-JKSUJKDBSA-N 331.391 1.169 30 40 EDEB biogenic,in-vitro N#Cc1cccc(CNCc2cccnc2N2CCC(C(N)=O)CC2)c1 78552520 TZKLTHISJNWAQE-UHFFFAOYSA-N 349.438 1.945 30 40 EDEB O=[N+]([O-])/C(CN1CCOCC1)=N\Nc1ccc(Br)cc1 19201878 ANJLKFJOXRIVPM-QINSGFPZSA-N 343.181 1.783 30 40 EDEB CNS(=O)(=O)Cc1ccccc1CNc1nnc(C)c(C)c1C#N 40497102 OUWPKZJLDUOSDU-UHFFFAOYSA-N 345.428 1.626 30 40 EDEB C=CCN1CCOC[C@@]2(C1)CN(C(=O)c1ccc(C)nc1)CCO2 2055815384 DOELMOKQGCOHAG-GOSISDBHSA-N 331.416 1.119 30 40 EDEB CS(=O)(=O)NC[C@H]1CCCCN1Cc1cn2ccccc2c1C#N 40511270 GQAVAQOSKAWKGS-OAHLLOKOSA-N 346.456 1.715 30 40 EDEB COC(=O)C(=O)[C@@]1(c2ccccc2)C(=O)C(c2ccccc2)=C[C@@H]1O 1591674 KXQBOFWQKVZTIJ-OXJNMPFZSA-N 336.343 1.694 30 40 EDEB Cc1ccc(-n2nnc(C(=O)[C@@H](C#N)C(=O)NC(C)C)c2C)cc1 103590682 PCIRKRPSBMJSTE-CQSZACIVSA-N 325.372 1.731 30 40 EDEB CCOC(=O)C(=N/Nc1cc(C)cc(C)c1)/C(C)=N\NC(N)=S 104125038 MZLHVIYYASRXEN-HLCFGZDSSA-N 335.433 1.844 30 40 EDEB N#Cc1c(CN2C(=O)N[C@@]3(CCSC3)C2=O)cn2ccccc12 44896595 XBIWMWMPNIOMSN-MRXNPFEDSA-N 326.381 1.738 30 40 EDEB CN(CCOc1cccc(Cl)c1)c1c(C#N)c(=O)n(C)c(=O)n1C 14184464 BRQQQAIRHCQVBD-UHFFFAOYSA-N 348.790 1.124 30 40 EDEB CC(C)=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc3c(c2)OCO3)S1 4689248 MVEKCDMFBBQNID-GFCCVEGCSA-N 348.384 1.727 30 40 EDEB C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCC(OCCN(C)C)CC1 72280919 OWLCEFUEMQLMTF-HNNXBMFYSA-N 344.459 1.928 30 40 EDEB CC(=O)c1cccc(NC(=O)[C@H](C)O/N=C(/N)[C@H](C)n2ccnc2)c1 72286198 KFUVYNUVFNXEKW-AAEUAGOBSA-N 343.387 1.963 30 40 EDEB N#Cc1cc(Br)cc(S(=O)(=O)Nc2ncccn2)c1 97114306 LVFVNVAPUYSALM-UHFFFAOYSA-N 339.174 1.912 30 40 EDEB Cc1cccc(S(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1C#N 95442368 IVLHUJIDHSPISM-DOTOQJQBSA-N 328.393 1.803 30 40 EDEB C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CC)cc1 79285932 FXEXYXDTCHEZIA-CQSZACIVSA-N 343.470 1.613 30 40 EDEB N#Cc1ccc(O[C@H]2CN(C(=O)CC3CC3)Cc3ccnn3C2)nc1 247705988 DTHWHAUBIUWMHZ-INIZCTEOSA-N 337.383 1.740 30 40 EDEB C#CCN(CC(=O)NC1CCN(C(C)=O)CC1)Cc1ccc(C)cc1 64401017 IKRMEFYDDJGFSZ-UHFFFAOYSA-N 341.455 1.557 30 40 EDEB C=CCN1CCC(NC(=O)N2CCN(c3ncccc3F)CC2)CC1 90561696 TUVKGXLQKGGAOP-UHFFFAOYSA-N 347.438 1.703 30 40 EDEB CCOC(=O)/C(=N\Nc1ccccc1C(=O)O)C(=O)C(F)(F)F 16682073 BONYWHTYQOPUMD-NVMNQCDNSA-N 332.234 1.847 30 40 EDEB C=CCN1CCN([C@@H](CC(C)C)c2nnnn2C[C@H]2CCCO2)CC1 19446833 PROXJPZZKURZLX-SJORKVTESA-N 348.495 1.743 30 40 EDEB CN1CCC[C@@H](C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)C1 225480624 UNBNYQGAWHOQHM-ZIAGYGMSSA-N 329.404 1.060 30 40 EDEB C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 5224986 IXORZMNAPKEEDV-YBIIQOTESA-N 346.379 1.027 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NCCc1cn2c(n1)SCC2 5345007 GIDZNEWAISYHNE-UHFFFAOYSA-N 341.396 1.158 30 40 EDEB Cn1ccnc1Sc1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-] 70147 NRCBFBRJDFHAPP-REZTVBANSA-N 329.345 1.953 30 40 EDEB N#Cc1ccc(OCCCN2CCO[C@@H](Cn3cccn3)C2)cc1 69516579 SGYUGKSMFLUADT-GOSISDBHSA-N 326.400 1.925 30 40 EDEB Cc1nnc(NC[C@@H](Cc2ccc(F)cc2)C(N)=O)c(C#N)c1C 69738729 DAAYCGAAGXZVHL-CYBMUJFWSA-N 327.363 1.860 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)[C@@H]3COc4ccccc4C3)CC2)c1 44907085 HIYJGFYEGXTXGI-KRWDZBQOSA-N 348.406 1.853 30 40 EDEB N#Cc1cn(Cc2ccc(N3CCSCC3)cc2)c(=O)nc1O 48229387 QPKHUMYOXGOTEL-UHFFFAOYSA-N 328.397 1.422 30 40 EDEB C=CCc1ccccc1OC[C@H](O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 48234301 UJJMAXBDMYHRRJ-BEFAXECRSA-N 344.411 1.875 30 40 EDEB N#Cc1cnc(N2CCN(C(=O)N3CCOCC3)CC2)c(Cl)c1 69379660 NMNDLJRQHBCDNX-UHFFFAOYSA-N 335.795 1.181 30 40 EDEB C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](CC)c2cccs2)C1=O 69419784 UVOKKPFCUFZQDS-JTQLQIEISA-N 335.385 1.292 30 40 EDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@H]1CCc2nccn2C1 75572956 IFQNJXDSFNZIIP-HNNXBMFYSA-N 340.431 1.674 30 40 EDEB CC(=O)SCC(=O)[C@H](C#N)c1nc2c(C)cc(C)cc2c(=O)[nH]1 9452457 NOBGFVYRWKFWFJ-LBPRGKRZSA-N 329.381 1.996 30 40 EDEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCCC[C@@H]1Cn1cncn1 71876144 VLOOCPQQXTYKEI-HZPDHXFCSA-N 344.463 1.864 30 40 EDEB NC(=S)N/N=C/c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 33773882 AEVMFVHHNLYLKJ-RQZCQDPDSA-N 344.352 1.981 30 40 EDEB N#Cc1ccc(C(=O)NC[C@@]2(N3CCOCC3)CCSC2)cc1 31941401 IUOCWUYUKSJGEW-KRWDZBQOSA-N 331.441 1.496 30 40 EDEB COCCN1C[C@@H](C(=O)[C@@H](C#N)c2nc3ccccc3o2)CC1=O 78442127 IHUNVZPOTDLYJU-NWDGAFQWSA-N 327.340 1.499 30 40 EDEB C=CCn1cc(CNC(=O)N2CCN(C)C[C@@H]2c2ccccc2)nn1 577487088 BQRQQOOJIMKGPP-QGZVFWFLSA-N 340.431 1.662 30 40 EDEB C=CCN(Cc1nncn1C)S(=O)(=O)c1ccc(Cl)cc1 96490252 YOYGIPKPNAZVRF-UHFFFAOYSA-N 326.809 1.845 30 40 EDEB Cc1oc(C#N)cc1C(=O)N1CCS(=O)(=O)c2ccccc2C1 281232105 HZDVKDMYRHOOKC-UHFFFAOYSA-N 330.365 1.889 30 40 EDEB Cc1cc(F)cc(C#N)c1S(=O)(=O)N(C1CC1)[C@@H](C)C(=O)O 1615587140 BLKMPVDDHGXCQR-VIFPVBQESA-N 326.349 1.632 30 40 EDEB O=C1C=C/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C1Cl 16669719 DWGKOVJGNANUNB-RIYZIHGNSA-N 326.717 1.986 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NCCC(=O)Nc1ccccn1 45829307 USVXGZDLXLERTC-ZDUSSCGKSA-N 338.367 1.866 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCNC(=O)[C@H]2c2ccccc2)c1 58208810 VXGRTUMGQQIZAC-MRXNPFEDSA-N 341.392 1.420 30 40 EDEB N#Cc1cc(F)c(N2CCN(CC(=O)N3CCCCC3)CC2)c(F)c1 58292943 XKBIQLVLRCCORE-UHFFFAOYSA-N 348.397 1.971 30 40 EDEB CCn1cc(C#N)c(=O)n(CC(=O)Cc2c(F)cccc2Cl)c1=O 44978256 HCIAJJVONBXBHE-UHFFFAOYSA-N 349.749 1.506 30 40 EDEB Cc1nc(-c2ccncc2)[nH]c(=O)c1CCC(=O)N(C)C[C@@H](C)C#N 58421259 LKRWZJZUOGBEKH-LBPRGKRZSA-N 339.399 1.691 30 40 EDEB C[C@H](OC(=O)C1CCN(C(N)=O)CC1)C(=O)Nc1ccc(C#N)cc1 12982150 MLKDTNRYEAFTON-NSHDSACASA-N 344.371 1.219 30 40 EDEB C=CCOc1ccc(CN(C)c2ccc(S(N)(=O)=O)cn2)cc1 13985254 KKHODYGLBFJDSG-UHFFFAOYSA-N 333.413 1.930 30 40 EDEB C=CCNc1nc(-c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cs1 9691581 YGOZVQUQDMBFOV-UHFFFAOYSA-N 335.433 1.507 30 40 EDEB Cn1cc(S(=O)(=O)/N=C(\O)c2ccc(Br)o2)cn1 71859274 FEZCAPAXBSGEMM-UHFFFAOYSA-N 334.151 1.469 30 40 EDEB N#Cc1ccc(S(=O)(=O)CCN2CCC[C@@H](N3CCCC3)C2)cc1 78993102 LMHSYVNTHFBBAE-QGZVFWFLSA-N 347.484 1.892 30 40 EDEB CN(CC(=O)Nc1cccc(F)c1)CC(=O)NC1(C#N)CCCC1 8119453 BUJIXNXUXLJPLF-UHFFFAOYSA-N 332.379 1.649 30 40 EDEB Cc1ccc([C@H](O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)o1 49026922 YVCUIECGEZIPEG-CYBMUJFWSA-N 347.758 1.901 30 40 EDEB N#Cc1cccc(N[C@H]2CO[C@@]3(CCN(C(=O)N4CCCC4)C3)C2)n1 96072932 YZBJVGWCIMSNAF-QAPCUYQASA-N 341.415 1.814 30 40 EDEB Cn1cc(C(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)nn1 1776000869 NURJASFAQCSXEV-CYBMUJFWSA-N 326.360 1.013 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCN([C@@H](C)C(=O)NC(C)C)CC2)n1 1888897825 FUHZJDPAKAGSBV-HNNXBMFYSA-N 329.448 1.605 30 40 EDEB N#Cc1ccc(CN2CCO[C@@H](C(=O)N3CCSCC3)C2)cc1 1888900937 CJTJQPSVOBAFHK-MRXNPFEDSA-N 331.441 1.334 30 40 EDEB C=CCNC(=O)NC(=O)CN1CCC[C@@H]1CNc1cccc(C)n1 71911957 IQQMVEMPKKIPRJ-CQSZACIVSA-N 331.420 1.278 30 40 EDEB N#Cc1cccc(OC2CCN(C[C@H](O)CN3CCOCC3)CC2)c1 104963218 ZYCPNPCAIYCHDM-KRWDZBQOSA-N 345.443 1.095 30 40 EDEB C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2nc1NCC 20051735 SLUWLHORHPKPQK-UHFFFAOYSA-N 337.383 1.899 30 40 EDEB COCCN/C(=N/Cc1ccccc1)NCCN1CCOC[C@@H]1C 69617325 QPEZHQWJCLHZEE-INIZCTEOSA-N 334.464 1.089 30 40 EDEB C=CCOc1ccccc1CNS(=O)(=O)c1ccc(C(N)=O)cc1 69780356 SMPULPVWJICTAN-UHFFFAOYSA-N 346.408 1.829 30 40 EDEB C=CCn1c(C)nnc1S(=O)(=O)CC(=O)N[C@@H]1CCCC[C@H]1C 72289652 MWYWTRNJKZUNJS-DGCLKSJQSA-N 340.449 1.241 30 40 EDEB C#Cc1cccc(NC(=O)C(=O)NC[C@H](O)c2c(F)cccc2F)c1 72294310 CHHWPNGLDCYULP-HNNXBMFYSA-N 344.317 1.734 30 40 EDEB CCOC(=O)c1sc(NC(=O)CN2CCOCC2)c(C#N)c1C 409384738 CZRFFWKLJFFYPF-UHFFFAOYSA-N 337.401 1.376 30 40 EDEB CCCS(=O)(=O)CCN1CCN([C@@H](C#N)c2ccccc2)CC1 88524078 DSAAIGQFFUUPDT-KRWDZBQOSA-N 335.473 1.694 30 40 EDEB N#Cc1cccc(-c2ncnn2CCn2cc([N+](=O)[O-])ccc2=O)c1 95446258 KRMAWTYHMSCKCN-UHFFFAOYSA-N 336.311 1.587 30 40 EDEB CC(C)n1cc([C@]2(O)CCN(Cc3ccc(F)cc3C#N)C2)nn1 583618145 GATXWHXQMNOCMR-KRWDZBQOSA-N 329.379 1.963 30 40 EDEB Cc1nsc(N2CCC(N3C[C@@H](C(=O)O)CC3=O)CC2)c1C#N 593326093 IAOOCAMKCMBBLH-JTQLQIEISA-N 334.401 1.225 30 40 EDEB N#Cc1ccc(N2CCn3nnc(CO)c3C2)cc1Br 1548517420 LCLLKHQWCGKWJF-UHFFFAOYSA-N 334.177 1.425 30 40 EDEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@@H]2[C@H]2OCO[C@H]2C)cc1 5249527 VHTHZOXZJWJYKP-MXAVVETBSA-N 344.385 1.203 30 40 EDEB N#Cc1cccc(N2C[C@@]3(CCN(C(=O)C4CC(O)C4)C3)CC2=O)c1 1565550341 ZORWQKWXNAKIKR-KJXMEXGPSA-N 339.395 1.285 30 40 EDEB CCC[C@H](C)N(C)CC(=O)N1CCN(c2oc(C)nc2C#N)CC1 30270943 CYQQSMZANJSKCH-ZDUSSCGKSA-N 333.436 1.624 30 40 EDEB COc1ccc([C@@H]2c3cnn(C(C)C)c3NC(=O)[C@@H]2[N+](=O)[O-])cc1O 100254848 SJAKLHYJYISKMK-ZIAGYGMSSA-N 346.343 1.908 30 40 EDEB CC(C)CC[C@@]1(C)NC(=O)N(CC(=O)N[C@@](C)(C#N)C2CC2)C1=O 40456716 DXVSEFBOXXMGCV-SJORKVTESA-N 334.420 1.542 30 40 EDEB Cc1nc(C#N)c(N2CCC(C(=O)Nc3c[nH]ccc3=O)CC2)o1 32092417 SEKHMNLCHKWTBY-UHFFFAOYSA-N 327.344 1.398 30 40 EDEB CN1CCN(C)[C@@H](CNc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)C1 107060325 YNZGJOHSDWVGNT-AWEZNQCLSA-N 340.387 1.672 30 40 EDEB C[C@H](N[C@@H](C)c1ccc(C#N)cc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 48236266 ZSADEPXEBQWUAU-HEHGZKQESA-N 349.456 1.243 30 40 EDEB N#CCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@]1(O)C(F)(F)F 408563998 UESUVMCMMAPLFL-LBPRGKRZSA-N 342.233 1.696 30 40 EDEB NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1Cc1cccnc1 7996536 OFRQMOMRWVUBRJ-UHFFFAOYSA-N 333.351 1.030 30 40 EDEB N#C[C@@]1(NC(=O)[C@H]2CC(c3cc(F)ccc3F)=NO2)CCSC1 69699517 RTSLWFSJISEFGW-HIFRSBDPSA-N 337.351 1.973 30 40 EDEB N#Cc1ccnc(N2CCN(c3ncccc3F)CC2)c1[N+](=O)[O-] 90144661 OJPQSBRGHZQPFX-UHFFFAOYSA-N 328.307 1.722 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)Cn1cc(C(N)=O)c(-c2ccccc2)n1 71186438 USRYAXRKQYVTKZ-SFHVURJKSA-N 339.399 1.703 30 40 EDEB N#Cc1ccsc1NC(=O)CCN1CCC(Cn2ccnn2)CC1 95435414 STZJLZUIQSUDRF-UHFFFAOYSA-N 344.444 1.952 30 40 EDEB C#CCN1CCCC[C@H]1C(=O)N1CCCN(c2ccc(C)nn2)CC1 89652337 MMBNWKFZAOFBQK-KRWDZBQOSA-N 341.459 1.311 30 40 EDEB C=CCNc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C(=O)O 217630684 YWSNQXKMMWPFRW-NSHDSACASA-N 340.401 1.440 30 40 EDEB C=CCN1CC[C@H](Sc2nnnn2Cc2ccc(OC)cc2)C1=O 225570374 IDHSMLAKOYBCST-AWEZNQCLSA-N 345.428 1.609 30 40 EDEB C=CCN1C(=O)CO[C@@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@H]21 96081583 RMGDBVMOYCXDBL-NXEZZACHSA-N 328.294 1.097 30 40 EDEB C=C(C)[C@@H]1OCCC[C@@H]1C(=O)NC[C@H](O)C(=O)OCc1ccccc1 585087047 PFBPITOMMFNSGU-ULQDDVLXSA-N 347.411 1.578 30 40 EDEB COc1ccc(OC)c(/C=N\N=C2/NC(=O)[C@@H](CC(=O)O)S2)c1 13547913 YQDVDIPZWYORGR-LYGDGENHSA-N 337.357 1.100 30 40 EDEB C=CCN1CCN([C@@H](CCC)c2nnnn2C[C@@H]2CCCO2)CC1 19501887 MSYOBYFZGNDBPO-HOTGVXAUSA-N 334.468 1.497 30 40 EDEB N#Cc1ccc(N2C[C@@H]3CN(C(=O)C4CC(F)(F)C4)C[C@H]3C2)nc1 1888844520 DDOKIJGTSWEWEA-ZIAGYGMSSA-N 332.354 1.893 30 40 EDEB Cc1nc(N2C[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)nc(O)c1F 1888866840 DMPAZNFVXSAWOX-CHWSQXEVSA-N 340.362 1.469 30 40 EDEB Cn1c(N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)nc2cccnc21 1889175191 RJZAIRAEWSLWTA-HOCLYGCPSA-N 345.410 1.950 30 40 EDEB CN1CCN(CC#N)C(=O)C12CCN(C(=O)[C@]1(C)CC=CCC1)CC2 1565549942 KLYNBSGVGLLKRT-GOSISDBHSA-N 344.459 1.392 30 40 EDEB N#Cc1ccnc(N2CCN(CC(=O)Nc3nccs3)CC2)c1 29448533 QWQHLFJTLHRDIK-UHFFFAOYSA-N 328.401 1.170 30 40 EDEB CCN(Cc1ccc(C#N)cc1F)C(=O)NCc1nnc2n1CCC2 45388152 YWRPFPWDYIFLNR-UHFFFAOYSA-N 342.378 1.967 30 40 EDEB CC1CCC2(CC1)NC(=O)N(CN(CCC#N)C1CCOCC1)C2=O 69921377 GUEVMZRPJQWIJM-UHFFFAOYSA-N 348.447 1.839 30 40 EDEB CN1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 9577514 BFQFEVDGYKBYDD-JLYMINNFSA-N 330.475 1.684 30 40 EDEB C#CCN1CCC(C(=O)NC[C@@H](O)c2ccc(OC(C)C)cc2)CC1 72286653 MWOLBCIIEVZKGO-LJQANCHMSA-N 344.455 1.969 30 40 EDEB C[C@H]1CO[C@H](CO)CN1Cc1ccc(C#N)cc1Br 97047153 NBMAJOOQEOQVFD-GWCFXTLKSA-N 325.206 1.902 30 40 EDEB C/N=C(/NCCC1=CCOCC1)NC[C@@H]1CN(CC(C)C)CCO1 97021333 UYUAYBPQKIICAW-QGZVFWFLSA-N 338.496 1.245 30 40 EDEB Cc1cc(C)c2c(OCC(=O)NC3(C#N)CCCC3)nn(C)c2n1 69382517 ZABQZLHJYRAFAO-UHFFFAOYSA-N 327.388 1.917 30 40 EDEB C=CCn1c(N2CCC(C(=O)NC[C@@H](C)O)CC2)nc2ccccc21 12116500 TUMXRDVSYUIFFZ-CQSZACIVSA-N 342.443 1.936 30 40 EDEB N#Cc1cccnc1N1CCN(c2cc(-n3cccn3)ncn2)CC1 1888870119 VZHUVYICZURMFX-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCC2(O)CSCCSC2)cc1 1888928778 AFPGOZJZJHPWNY-UHFFFAOYSA-N 344.483 1.048 30 40 EDEB N#Cc1ccc(OC[C@H](O)Cn2cnc3sccc3c2=O)cc1 11505697 DGFDIUUTLGNYLA-GFCCVEGCSA-N 327.365 1.770 30 40 EDEB N#Cc1cccc(CS(=O)(=O)NC[C@H](O)Cc2ccccc2)c1 89830148 GDCWPBOSGNYJHY-QGZVFWFLSA-N 330.409 1.581 30 40 EDEB N#Cc1cc(F)c(NCCCCN2CCN(CCO)CC2)c(F)c1 71907731 LZUBMCTURARTMF-UHFFFAOYSA-N 338.402 1.638 30 40 EDEB N#CC1(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)CCCCC1 4954484 RQUJWSVOOFHHAR-UHFFFAOYSA-N 346.431 1.974 30 40 EDEB CC1CCN(c2ccc(/C=N/Nc3nn[nH]n3)cc2[N+](=O)[O-])CC1 408973725 QDPNMLJZYSGNML-OQLLNIDSSA-N 330.352 1.790 30 40 EDEB C[C@H](C(=O)N1CCCCC1)N1CCN(C(=O)C2(C#N)CCC2)CC1 78975854 KGYCQFOIBQIELF-OAHLLOKOSA-N 332.448 1.225 30 40 EDEB Cc1nc(C(=O)N2CSC[C@@H]2C(=O)NCCC(C)C)ccc1C#N 71890930 AZQVFUSFMQKDQW-OAHLLOKOSA-N 346.456 1.939 30 40 EDEB COc1cccc([C@H](C/N=C(/N)N2CCOCC2)N2CCCC2)c1 97001196 MNQKOXBDSAEWSJ-KRWDZBQOSA-N 332.448 1.479 30 40 EDEB C=CCN(C(=O)c1[nH]nnc1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 1548525238 HBHJVXOCYBVPJM-CYBMUJFWSA-N 346.412 1.287 30 40 EDEB C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OC 409073448 YYGOSEPXNSRAID-UHFFFAOYSA-N 332.381 1.347 30 40 EDEB N#Cc1ncn(CC(=O)N2CC[C@@](F)(c3cc(F)cc(F)c3)C2)n1 332220626 YBRLPFGWZNWZNG-HNNXBMFYSA-N 335.289 1.525 30 40 EDEB C#CCN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(F)c(F)c3)C2)CC1 583652097 ZMRJSWZNTLLMEA-ZDUSSCGKSA-N 347.365 1.095 30 40 EDEB C=CCN1CCN(C(=O)[C@@H]2CN(C)[C@H]3c4ccccc4OC[C@@H]23)CC1 1772596012 YTFWFJMBXFGVOK-AOIWGVFYSA-N 341.455 1.628 30 40 EDEB Cc1ccc(S(=O)(=O)NCCCCCC(=O)C[N+](=O)[O-])cc1 103451504 CVCIGLHZQGJGQY-UHFFFAOYSA-N 328.390 1.680 30 40 EDEB N#Cc1ccc(F)c(CN2CCN(CC(=O)N3CCCCC3)CC2)c1 22516485 RSZNLHKEXSTNRX-UHFFFAOYSA-N 344.434 1.827 30 40 EDEB C[C@@H]1CN(Cc2ccccc2C#N)CCN1c1ccc2nncn2n1 69458649 POPBTMNKRSAONJ-CQSZACIVSA-N 333.399 1.707 30 40 EDEB C#CCN(C(=O)CCc1ccc(C)cc1C)[C@H]1CCS(=O)(=O)C1 69463121 YAMXSAHKSXBZAP-KRWDZBQOSA-N 333.453 1.885 30 40 EDEB C[C@@H]1CN([C@H](C)CNS(=O)(=O)c2cccc(C#N)c2)C[C@@H](C)O1 26841022 XRIKVIQNYUTSTQ-MGPQQGTHSA-N 337.445 1.334 30 40 EDEB C=CCNC(=O)CN1CCN(C[C@@](C)(O)c2ccc(C)cc2)CC1 69656918 KSDIZGYOXWRESX-LJQANCHMSA-N 331.460 1.122 30 40 EDEB Cc1nnc(NC[C@H](Cc2ccc(F)cc2)C(N)=O)c(C#N)c1C 69738730 DAAYCGAAGXZVHL-ZDUSSCGKSA-N 327.363 1.860 30 40 EDEB Cc1cc(-c2nnc(S)n2/N=C/c2ccccc2C(=O)O)[nH]n1 5456625 GYTZJIJHIGPANV-VIZOYTHASA-N 328.357 1.846 30 40 EDEB Cc1nc([C@@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)n[nH]1 89497093 TYRIOSAIGHQBJN-CYBMUJFWSA-N 331.401 1.553 30 40 EDEB N#Cc1cc(F)c(S(=O)(=O)N[C@H]2CCCC[C@H]2CN)c(F)c1 195544616 VDGPEQFWGCZQBZ-GWCFXTLKSA-N 329.372 1.632 30 40 EDEB Cc1n[nH]c(C)c1C(=O)N1CCC[C@H](Oc2cc(C#N)ccn2)C1 575604779 BAFXKUXSZZLVSW-AWEZNQCLSA-N 325.372 1.977 30 40 EDEB N#Cc1cccc(C(=O)NCC(=O)Nc2ccc(-n3cncn3)cc2)c1 69513213 AISOLNPCJYTUSG-UHFFFAOYSA-N 346.350 1.507 30 40 EDEB N#Cc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)n2cccn2)cc1 575612682 CBBHHNUMECETFY-HNNXBMFYSA-N 342.380 1.916 30 40 EDEB Cc1cc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c(C)s1 31457749 DYLAZXCHQFOVPT-UHFFFAOYSA-N 329.381 1.778 30 40 EDEB CCc1ccc(CC)c(C(=O)Cn2c(=O)c(C#N)cn(C)c2=O)c1 11460145 SQYZZOBZDKDGPK-UHFFFAOYSA-N 325.368 1.426 30 40 EDEB Cc1ccnc2nc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)nn12 3374823 PVTHPQPKRJZGAC-UHFFFAOYSA-N 336.311 1.100 30 40 EDEB CNC(=S)N/N=C(/C)CCc1c(C)nn(C(=S)NC)c1C 4914328 LYCCMTWJCKDHQL-PXNMLYILSA-N 326.495 1.255 30 40 EDEB Cc1ccc(S(=O)(=O)N/N=C(\S)NC[C@@H]2CCCO2)cc1 419885 HRNAHDNEXKQJNS-NSHDSACASA-N 329.447 1.243 30 40 EDEB Cc1cccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101312444 PNWFVHSLUAALHY-LTUGMUNRSA-N 349.437 1.510 30 40 EDEB Cc1nnc(SCCOc2ccccc2C#N)n1CC(=O)N(C)C 58196375 LFSBSDRFLBJDIB-UHFFFAOYSA-N 345.428 1.718 30 40 EDEB COC(=O)[C@@H](NCC(=O)N(CCC#N)CCC#N)c1ccccc1 64844124 CFNDAKUVKBKHLW-INIZCTEOSA-N 328.372 1.146 30 40 EDEB C[C@](C#N)(NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O)C1CC1 4303073 VYWIZIWSIYALRM-QZTJIDSGSA-N 340.383 1.262 30 40 EDEB COc1c([C@@H]2CCCN2CCC(=O)N(CC#N)CC#N)c(C)nn1C 72253797 KJAXNJJLGHYODM-AWEZNQCLSA-N 344.419 1.140 30 40 EDEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCCOCC 217507244 MIUGVLZORGQRBS-UHFFFAOYSA-N 342.417 1.688 30 40 EDEB C=CCNC(=O)[C@H](C)OC(=O)C1=NN(c2ccccc2)C(=O)CC1 36874325 MFWGDBFFONOMAU-LBPRGKRZSA-N 329.356 1.403 30 40 EDEB C#CCCCC(=O)NCc1ccc(CN2CCS(=O)(=O)CC2)cc1 521395367 WDARZNQWTSPWRD-UHFFFAOYSA-N 348.468 1.337 30 40 EDEB COCCN1CCOC[C@@]2(C1)CN(c1ccc(C#N)cc1)CCO2 96076605 JKMOMJCCRSFPHL-GOSISDBHSA-N 331.416 1.112 30 40 EDEB N#Cc1ccc(O[C@H]2CCN(S(=O)(=O)[C@H]3C[C@@H]4CC[C@H]3C4)C2)nc1 333149711 KLVRPDQUWBRVLG-OEAJRASXSA-N 347.440 1.925 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)CC 242539032 JMMWVSUJJWNVMQ-UMVBOHGHSA-N 325.361 1.799 30 40 EDEB CC[C@@H]1CN(CC(=O)Nc2oc(C)c(C)c2C#N)CCN1C[C@H](C)O 107351140 DPHQBRMFDBDLDR-SWLSCSKDSA-N 348.447 1.484 30 40 EDEB N#C[C@@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@H]1c1ccccc1 19819325 HZQNMTWUUHTYIT-KBPBESRZSA-N 349.394 1.984 30 40 EDEB Cn1ccnc(N2CCC[C@H](COc3cc(C#N)ccn3)C2)c1=O 1776008051 VBYSIFZLBYBASN-AWEZNQCLSA-N 325.372 1.342 30 40 EDEB C=CCN1CCC[C@@]12CCCN(C(=O)c1cccnc1C(N)=O)C2 1565554571 BBMDRLKYOMTOKX-GOSISDBHSA-N 328.416 1.437 30 40 EDEB C=CCN(C(=O)c1cc(F)cc2[nH]cnc12)[C@@H]1CCS(=O)(=O)C1 57239077 ZECNFAVXPSRPSG-LLVKDONJSA-N 337.376 1.517 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc([N+](=O)[O-])o1 100237596 VKYNYPBNPCWUIW-FOQLCTGDSA-N 327.296 1.575 30 40 EDEB CC[C@@H](CO)NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21 12661696 NYMVCEGUDVJZHD-KWQLSQEESA-N 337.460 1.872 30 40 EDEB biogenic N#Cc1cccnc1NCCNc1cc(C(F)(F)F)nc2ncnn12 48345645 YWJSGMCDBXHDBE-UHFFFAOYSA-N 348.292 1.934 30 40 EDEB C=CCO[C@@H](C)C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1 69537562 QRBPFQKDCRRVNO-ZDUSSCGKSA-N 335.408 1.210 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1NCCc1ccc(S(N)(=O)=O)cc1 6344905 SMMAEQFLNKTXNI-UHFFFAOYSA-N 346.368 1.768 30 40 EDEB N#Cc1cccnc1NC[C@@H]1CCN(Cc2cccc(C(N)=O)c2)C1 65474067 CHOGZSYZSQUYLV-HNNXBMFYSA-N 335.411 1.986 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1cccc[n+]1[O-] 5446231 BNSYLNQUARXSGJ-UHFFFAOYSA-N 330.325 1.831 30 40 EDEB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC#N)c2)C[C@@H](C)O1 6784413 CWZKVPFKIBVQPK-VXGBXAGGSA-N 338.385 1.165 30 40 EDEB CCNc1cc2c(nn1)CCN(C(=O)COc1ccc(C#N)cc1)C2 69968374 DEBVBXJNRGGWOM-UHFFFAOYSA-N 337.383 1.744 30 40 EDEB CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C1=O 7062486 YTZMFEQIIXVZNQ-UHFFFAOYSA-N 328.372 1.802 30 40 EDEB C#CCCN1CCN(C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)CC1 68445298 SNOLUJQEPDTTSO-UHFFFAOYSA-N 341.390 1.496 30 40 EDEB N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1ccc(Cl)cc1 9134342 DEPSISFGISXDCR-JMVUTOIVSA-N 329.834 1.823 30 40 EDEB C[C@H]1CCCCN1C(=O)CN1CCN(c2ncccc2C#N)CC1 71873517 OVIDWWYLJZVJCI-HNNXBMFYSA-N 327.432 1.476 30 40 EDEB Cc1cccc(S(=O)(=O)N[C@H]2c3ccccc3C[C@H]2O)c1C#N 95442371 IVLHUJIDHSPISM-WBVHZDCISA-N 328.393 1.803 30 40 EDEB Cc1nc(C#N)c(N2CCC(C(=O)N3C[C@@H](F)C[C@@H]3CO)CC2)o1 330095793 WFHRUFZBTRGBQK-QWHCGFSZSA-N 336.367 1.002 30 40 EDEB CCOCC(=O)N1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 248319069 PPESNSVCNIZTEW-JYJNAYRXSA-N 345.399 1.232 30 40 EDEB CN(c1cccc(C#N)c1)[C@H]1CCN(c2ncnc3c2cnn3C)C1 585092464 YKPOENWAPDXUAD-HNNXBMFYSA-N 333.399 1.950 30 40 EDEB CC1CCN(c2nnc(SCC(=O)NCCC#N)n2C2CC2)CC1 11985862 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CS(=O)(=O)N1CCc2cc(-c3csc(N=C(N)N)n3)ccc21 6200504 YPYNYPBAWFRANL-UHFFFAOYSA-N 337.430 1.037 30 40 EDEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCN(Cc2ccon2)CC1 72304905 FKLOAIRZXDYRDN-OAHLLOKOSA-N 345.447 1.523 30 40 EDEB CCn1cc(NC(=O)C2CCN(c3nccnc3C#N)CC2)cn1 78333996 RDUYVKCSYHYINC-UHFFFAOYSA-N 325.376 1.420 30 40 EDEB C=CCS(=O)(=O)/N=C(\O)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1 89288264 TYSULRBDRVLKOU-VIFPVBQESA-N 344.339 1.790 30 40 EDEB C#C[C@@H](NC(=O)Cc1nnc(-c2ccccc2OC)o1)[C@@H]1CCCO1 585117862 BFRYKXVVMUJDDJ-HIFRSBDPSA-N 341.367 1.585 30 40 EDEB C[C@H](C#N)CN(C)C(=O)NC[C@@H](c1cccs1)N1CCN(C)CC1 44966552 CKVGRLUWQQBQGF-CABCVRRESA-N 349.504 1.838 30 40 EDEB N#Cc1ccc(CN2CCO[C@H](C(=O)N3CCSCC3)C2)c(F)c1 1888859550 PHXRFJCLLRGUMD-INIZCTEOSA-N 349.431 1.474 30 40 EDEB N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)Cn2cccc2)CC1 244909819 AWYUVIWGPKKHIC-HDJSIYSDSA-N 325.372 1.656 30 40 EDEB C(#CCOCn1nnc2ccccc21)COCn1nnc2ccccc21 3081974 ZYOKNRNWLVMXOL-UHFFFAOYSA-N 348.366 1.828 30 40 EDEB COC(=O)c1ccc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1 29750657 SJEADSGFLZHGED-UHFFFAOYSA-N 325.324 1.051 30 40 EDEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1[N+](=O)[O-] 4838473 VBUPJHZBIBGLEF-MHVLLUOQSA-N 341.323 1.744 30 40 EDEB Cc1cccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101312438 PNWFVHSLUAALHY-YXEAAEFPSA-N 349.437 1.510 30 40 EDEB C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)c2ccoc2)c1 63448976 WCWROHCGDMTDCT-UHFFFAOYSA-N 338.363 1.767 30 40 EDEB C#CCOc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1 9310657 TUQAPAVVYPITKE-XYOKQWHBSA-N 333.390 1.984 30 40 EDEB N#Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2N)c1 4538502 QJXSZZPAFAOJAI-UHFFFAOYSA-N 340.368 1.854 30 40 EDEB C#CCNC(=O)COC(=O)c1sc(NC(=O)c2ccco2)cc1C 9337862 IGFLNBXWYMBRDL-UHFFFAOYSA-N 346.364 1.808 30 40 EDEB COc1nccc(N2CCc3nnc([C@@H]4CCCO4)n3CC2)c1C#N 67975400 CAWLZDCAQPYSOY-AWEZNQCLSA-N 340.387 1.468 30 40 EDEB Cc1csc(=O)n1CC(=O)OCC(=O)Nc1ccc(C#N)cc1 7673353 QNKFPSUPPVZSPM-UHFFFAOYSA-N 331.353 1.272 30 40 EDEB C#CCNC(=O)c1ccc(N(C)Cc2nc3ccccc3n2C)nc1 81002156 HGCSTMFSNQGGNA-UHFFFAOYSA-N 333.395 1.968 30 40 EDEB N#CCNC(=O)CNc1cc(I)ccc1Cl 95411008 YRPMXPHYSNDFOP-UHFFFAOYSA-N 349.559 1.996 30 40 EDEB C#CCN(CC#C)S(=O)(=O)c1ccc(C(=O)N2CCCC2)c(F)c1 95448531 HLKFNLWKKWREAJ-UHFFFAOYSA-N 348.399 1.319 30 40 EDEB C[C@@H]1CN(C(=O)[C@@H](CC#N)c2ccccc2)C[C@H]1N1CCOCC1 95995245 RSFYPJNNZKUOQZ-BPQIPLTHSA-N 327.428 1.863 30 40 EDEB C=CCn1c(N)c(C(=O)N2CCC(C(N)=O)CC2)sc1=S 67341304 GQAFJHPLNXLTAE-UHFFFAOYSA-N 326.447 1.385 30 40 EDEB Cc1cn2cnc(/N=C(/NCCO)Nc3ccccc3)c2c(=O)n1C 34703685 JBDWXHIJVOKJLY-UHFFFAOYSA-N 340.387 1.023 30 40 EDEB CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)c1cccc(C#N)c1)C2 306126277 DRHBQSRHHZQDMF-OAHLLOKOSA-N 348.424 1.224 30 40 EDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(C#N)C=O 218187718 WNNZSDJUHDFEDA-TUAOUCFPSA-N 328.187 1.668 30 40 EDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)ccc1O 222247559 FPTBVGCSCOBTBZ-FMYXASKTSA-N 338.363 1.788 30 40 EDEB N#Cc1ccc(N2C[C@H](C(=O)N3CCCOC3)CC2=O)cc1Cl 575603438 IORFZBASZNNABZ-GFCCVEGCSA-N 333.775 1.771 30 40 EDEB CN1CCN(C(=O)C2CCN(c3cccc(F)c3C#N)CC2)CC1 52161194 YGVHXJYQTGREFU-UHFFFAOYSA-N 330.407 1.688 30 40 EDEB Cn1cc(C(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)nn1 1776000870 NURJASFAQCSXEV-ZDUSSCGKSA-N 326.360 1.013 30 40 EDEB Cn1nc(COCC#N)c2c1CCN(C(=O)c1cc(C3CC3)on1)C2 1565546850 AXXHLVZFTAENEG-UHFFFAOYSA-N 341.371 1.524 30 40 EDEB CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)[C@H](C#N)C(=O)NC(C)C 102389276 GZNIRBDRAOVMJH-IRXDYDNUSA-N 341.411 1.756 30 40 EDEB N#Cc1ccc(N2CCCN(C(=O)NC[C@H]3CCCO3)CC2)cc1 42865887 KZTXHQJJCCKMGD-QGZVFWFLSA-N 328.416 1.959 30 40 EDEB Cn1ncc(N2CCN(c3cc(C#N)ccn3)CC2)c(Cl)c1=O 24202525 QVUMTZIQFUTXTI-UHFFFAOYSA-N 330.779 1.027 30 40 EDEB N#C[C@@H]1COCCN1Cc1cc2c(cc1Br)OCCO2 81163029 YRLVNHIMUPJZFY-LLVKDONJSA-N 339.189 1.945 30 40 EDEB Cn1c(SCC(=O)N[C@](C)(C#N)C2CC2)nnc1-c1ccco1 4924395 UJJQFPKCUCNZEB-OAHLLOKOSA-N 331.401 1.976 30 40 EDEB C#Cc1cccc(NC(=O)CN(C)C(=O)c2cncc(Cl)n2)c1 97105666 QLAPQFYGDVJXIX-UHFFFAOYSA-N 328.759 1.822 30 40 EDEB CC(=O)NCCN/C(=N/[C@H](C)[C@@H]1CCCO1)NCCCOC(C)C 95397066 UKEUYEPKTIDKTM-ZBFHGGJFSA-N 342.484 1.040 30 40 EDEB C#CCN(CC#C)S(=O)(=O)c1ccc(Br)cc1C#N 95981625 IBCMQBUMHBZCLT-UHFFFAOYSA-N 337.198 1.578 30 40 EDEB C=CCNC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1 408726194 RJUZLWLZANVIQF-UHFFFAOYSA-N 334.397 1.773 30 40 EDEB CCOC(=O)[C@@H](C#N)/C=N\c1ccc([N+](=O)[O-])cc1C(=O)N(C)C 261508320 RJFSNHZJCZUORQ-HLGUWXJESA-N 332.316 1.702 30 40 EDEB C=CCOc1ccc(NC(=O)[C@@]23C[C@H]2CCN(C)S3(=O)=O)cc1 260842879 YHRULXNXBQHLSL-MLGOLLRUSA-N 336.413 1.614 30 40 EDEB CC(C)(C)OC(=O)N[C@H](CCCC#N)C(=O)N1CCCOCC1 497058455 YVWDTWSXKCHNRG-CYBMUJFWSA-N 325.409 1.822 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(I)c(F)c1 100830506 LKZIUDQUWKZKBA-ZETCQYMHSA-N 346.099 1.499 30 40 EDEB N#C[C@@H]1COCCN1S(=O)(=O)c1ccc(F)c(Br)c1 96436436 ORVCKHDVJVLWGM-MRVPVSSYSA-N 349.181 1.501 30 40 EDEB CCN(C1CCN(c2snc(Cl)c2C#N)CC1)S(C)(=O)=O 96429450 WOZFRGIEOGWCHM-UHFFFAOYSA-N 348.881 1.918 30 40 EDEB Cc1nnc(/N=C(\O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)s1 30605763 BWSJLIQOSMCHPV-NSHDSACASA-N 330.373 1.555 30 40 EDEB N#Cc1ccccc1COC(=O)CNS(=O)(=O)c1ccc(F)cc1 7399837 MOOJKYUWNPVERP-UHFFFAOYSA-N 348.355 1.719 30 40 EDEB Cc1nnc(N/N=C/c2ccc(-c3ccccc3C(=O)O)o2)n1N 4854405 UOCXJDYOOSQERC-CAOOACKPSA-N 326.316 1.705 30 40 EDEB Cc1nn(Cc2cc(=O)n3cc(Cl)ccc3n2)c(=O)c(C#N)c1C 29889608 VCWFOSZWLPZIOC-UHFFFAOYSA-N 341.758 1.441 30 40 EDEB Cc1cc(C)n(C[C@H]2CCCN2CC(=O)N[C@](C)(C#N)C2CC2)n1 106784662 FGBBUJDURYJBQM-SJLPKXTDSA-N 329.448 1.773 30 40 EDEB CCC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 69416986 ONEWVMZYIUWPOI-UHFFFAOYSA-N 349.456 1.827 30 40 EDEB COc1cccc2[nH]c3c(=O)n(/N=C/c4cccnc4)c(=O)[nH]c3c12 17197338 WJLYCFJOARAWLQ-DJKKODMXSA-N 335.323 1.457 30 40 EDEB O=C1[C@H]2CCCN2C(=O)c2ccccc2N1C/C(O)=N/c1ncn[nH]1 97531577 ZQYNAYSACSVUSN-GFCCVEGCSA-N 340.343 1.044 30 40 EDEB CN1CCN(C(=O)[C@@H]2CCCN2c2ccc(Cl)c(C#N)n2)CC1 79016865 HFQAKEPIQTXLDH-AWEZNQCLSA-N 333.823 1.349 30 40 EDEB COCCCNC(=O)[C@@H](C)N1CCN(c2ccc(F)cc2C#N)CC1 96429408 CIJFDHRZWXGUNP-CQSZACIVSA-N 348.422 1.361 30 40 EDEB N#Cc1cc(Cl)ccc1S(=O)(=O)N(CC(=O)O)C1CCC1 593945858 ZLSBTKAKEUUWLQ-UHFFFAOYSA-N 328.777 1.839 30 40 EDEB CN(Cc1ccco1)S(=O)(=O)c1ccc(C#N)cc1NCCO 1615046507 FBDBVXMLLUNJJV-UHFFFAOYSA-N 335.385 1.376 30 40 EDEB CCOC(=O)C1=C(C)N/C(=N\C#N)N[C@H]1c1ccc2c(c1)OCO2 6206002 ZQVHUVCISRGKDH-AWEZNQCLSA-N 328.328 1.323 30 40 EDEB CO[C@@H]1CN(C(=O)c2ccc(C3(C#N)CC3)cc2)C[C@H]1c1cnn[nH]1 591676000 XTBNEAXRZDWJNU-GOEBONIOSA-N 337.383 1.614 30 40 EDEB N#Cc1ccc(N2C[C@@H]3CN(c4ncnc5cnccc45)C[C@H]3C2)nc1 1888906754 MJPFVDUKSOMWGV-HUUCEWRRSA-N 343.394 1.864 30 40 EDEB C/C(=N\N=C(/C)c1nnn(-c2nonc2N)c1C)c1ccc(O)cc1 4459301 CKERCFRUQDUGGM-YPOGWSRFSA-N 340.347 1.480 30 40 EDEB COc1ccc([C@@H]2[C@H](C)[C@@]3(N)NC(=O)[C@@](C#N)([C@@H]3C)C2(C#N)C#N)cc1 100099386 WACMRRYCGGTTAP-NWUWWPBGSA-N 349.394 1.393 30 40 EDEB N#CC(C#N)/N=N/c1ccc(S(=O)(=O)N[C@H]2NCCS2)cc1 4972324 VHRSNROGODRBGP-QIVXWBPLSA-N 336.402 1.084 30 40 EDEB C=CCn1c(Oc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 356555 VNJRSQHSXHILSW-UHFFFAOYSA-N 330.319 1.551 30 40 EDEB COc1ccc(C(=O)NS(=O)(=O)Cc2ccccc2C#N)cc1 42307090 XVQVXCIJAHMPEC-UHFFFAOYSA-N 330.365 1.827 30 40 EDEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)c(OC)c1 12348954 PUYLPTPWLOYWKT-HNNXBMFYSA-N 327.344 1.712 30 40 EDEB CNC(=O)c1ccc(OC)c(NC(=O)CNc2ccc(C#N)cc2)c1 69389519 AHPCKHFWXRLUPQ-UHFFFAOYSA-N 338.367 1.977 30 40 EDEB C=CCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)CCCC3)C1=O 5806622 WGVXUBAUKKIBGH-UHFFFAOYSA-N 326.352 1.725 30 40 EDEB C=CCSCC(=O)NC[C@](C)(COC)NC(=O)CSCC=C 72283931 DZKTUKGARIWUEJ-OAHLLOKOSA-N 346.518 1.462 30 40 EDEB N#Cc1cccnc1NC[C@H]1CCN(Cc2cccc(C(N)=O)c2)C1 65474064 CHOGZSYZSQUYLV-OAHLLOKOSA-N 335.411 1.986 30 40 EDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@]1(N)C#N 218201456 YYRXNZLCIMNUES-SRVKXCTJSA-N 329.219 1.571 30 40 EDEB C=C(C)C[C@@H](C)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)OC(C)(C)C 585087232 LBBZYGFHMBHQMQ-OLZOCXBDSA-N 345.461 1.556 30 40 EDEB COC[C@H](CCNS(=O)(=O)c1c(C)cc(F)cc1C#N)OC 601461608 JKFKTSPKUDEXRD-ZDUSSCGKSA-N 330.381 1.336 30 40 EDEB C#CCCOC(=O)N(C)Cc1nnc2n1C[C@@H](C(F)(F)F)CC2 1615605961 QATPFZAALVNTOD-JTQLQIEISA-N 330.310 1.995 30 40 EDEB N#CCc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1 5315913 GXDSUPPMLIXQPV-UHFFFAOYSA-N 326.356 1.556 30 40 EDEB N#Cc1cccnc1NCCNC(=O)c1ccc(-n2ccnn2)cc1 89780447 CYRZWMKNQUOZAT-UHFFFAOYSA-N 333.355 1.376 30 40 EDEB C#CCNC(=O)NCc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 58249057 FLBLMLYYAURBJF-ZIAGYGMSSA-N 329.400 1.368 30 40 EDEB C[C@@H]1CCCN(S(=O)(=O)N2CCN(c3cc(C#N)ccn3)CC2)C1 27971228 KZPOZTKFQPTUSA-CQSZACIVSA-N 349.460 1.052 30 40 EDEB C=C(Cl)CN1CCN(c2ccccc2S(=O)(=O)NC)CC1 69533138 QHYHIRDNJQHMFK-UHFFFAOYSA-N 329.853 1.469 30 40 EDEB COCCCN1C(=O)[C@@H](C)S/C1=N\S(=O)(=O)c1ccccc1 13843660 CROZHQBQEXJIOW-PHIZWAGYSA-N 342.442 1.732 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 5370806 ACKGGHPNEUVLQI-OEEGZLJJSA-N 346.380 1.586 30 40 EDEB CN(C)S(=O)(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2F)C1 68941433 NZDKPVOBPIUQNK-GFCCVEGCSA-N 326.397 1.062 30 40 EDEB C#CCNC(=O)C1=NN(c2ccccc2)[C@H](C(=O)OC(C)(C)C)C1 95350186 AEZKFNRLXMSNHT-HNNXBMFYSA-N 327.384 1.712 30 40 EDEB CC(C)(C)OC(=O)N[C@]1(C=O)C[C@@H]1S(=O)(=O)c1ccccc1 217982295 CIBIAWZNALKHBL-WFASDCNBSA-N 325.386 1.695 30 40 EDEB N#Cc1cccnc1N1CCN(c2ncnc3c2ncn3C2CC2)CC1 292492877 RTSCHIAIDWTPGV-UHFFFAOYSA-N 346.398 1.754 30 40 EDEB CCO/C=C/[C@](O)(CNS(=O)(=O)CCCC#N)C(F)(F)F 585114785 ZGACRBMLAMYZDD-STUBTGCMSA-N 330.328 1.053 30 40 EDEB C[C@H](C#N)CN(C)S(=O)(=O)N1CCc2ccccc2[C@@H]1C(=O)O 596027187 QSFOSIQZVRZYJX-BXUZGUMPSA-N 337.401 1.007 30 40 EDEB COC(=O)[C@@H]1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)C1 382584161 FGSGYFMGJKEVNA-GFCCVEGCSA-N 332.209 1.380 30 40 EDEB Cc1ccc([C@H](CNC(=O)N(C)C[C@@H](C)C#N)N2CCOCC2)o1 44967266 PKCXGPOCQNODEY-ZFWWWQNUSA-N 334.420 1.762 30 40 EDEB CCOC(=O)C/C(C)=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 16969763 NIQAWKHONFLUIG-UKTHLTGXSA-N 329.334 1.202 30 40 EDEB CC1=CC[C@]23O[C@@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2CN2CCOCC2)[C@@H]13 20111238 WZRAIPYAECTCGI-DTZQYVILSA-N 333.428 1.764 30 40 EDEB biogenic N#Cc1ccnc(N2C[C@@H]3CCC[C@]3(COc3ncc(F)cn3)C2)n1 1888843982 KGRAPFFVPNCLMS-YVEFUNNKSA-N 340.362 1.963 30 40 EDEB N#Cc1ccc(CNC(=O)CCN2C(=O)COc3ccccc32)cc1 40498580 MTXBUOIQBCWCGB-UHFFFAOYSA-N 335.363 1.990 30 40 EDEB N#CCc1ccc(OC[C@H](O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 100702334 KKYPFGZAOPZLSN-PVAVHDDUSA-N 342.395 1.668 30 40 EDEB O=C1Oc2ccccc2C(=O)/C1=C/N[C@@H](Cc1ccccc1)C(=O)O 101735456 UZCPGGXBKRIPNC-SZGZABIGSA-N 337.331 1.958 30 40 EDEB Cc1cc(CN2CCN(CC(=O)NC3(C#N)CCCCC3)CC2)on1 22253411 DOICMYOARRALEI-UHFFFAOYSA-N 345.447 1.443 30 40 EDEB Cn1ncc2c(N3CCN(C(=O)C4(C#N)CCCC4)CC3)ncnc21 42061468 KESKQTRFRAFDEZ-UHFFFAOYSA-N 339.403 1.096 30 40 EDEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCO[C@H](Cn2cccn2)C1 69392267 QBEWRQLHYMXEBP-CVEARBPZSA-N 345.447 1.315 30 40 EDEB C=CCn1c(=O)[nH]c(O)c(C(=O)/C=C/c2ccc(OCC)cc2)c1=O 9172526 AWPRVWKNARTMMT-JXMROGBWSA-N 342.351 1.723 30 40 EDEB C[C@@H]1CCCCN1C(=O)CN1CCN(c2ncccc2C#N)CC1 71873516 OVIDWWYLJZVJCI-OAHLLOKOSA-N 327.432 1.476 30 40 EDEB Cc1nc(C)n(C[C@H]2CN(CCOc3cccc(C#N)c3)CCO2)n1 72253516 GRRHQWQJGBOLLJ-GOSISDBHSA-N 341.415 1.546 30 40 EDEB CC(C)NC(=O)CN/C(=N/[C@H](C)[C@@H]1CCCO1)NCc1ccco1 95948102 CWFUTDMPKLBUEX-HIFRSBDPSA-N 336.436 1.407 30 40 EDEB CC[C@H](CN/C(=N/C)NCCS(=O)(=O)CC)Oc1ccccc1 95963048 SQKUSTQPERHMML-CQSZACIVSA-N 341.477 1.444 30 40 EDEB N#Cc1cc2c(nc1N1CCN(C(=O)[C@@H]3CCCO3)CC1)CCCC2 301067209 CQHSKPJVRQCJQG-KRWDZBQOSA-N 340.427 1.660 30 40 EDEB N#Cc1ncn(CC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c1C#N 97379978 RBTLSVCTYWRNNC-INIZCTEOSA-N 339.330 1.366 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)n1 1889101366 CVAVXTYKEJSFLR-CYBMUJFWSA-N 334.445 1.621 30 40 EDEB CN1CCN(CC#N)C(=O)C12CCN(C(=O)[C@@]1(C)CC=CCC1)CC2 1614936352 KLYNBSGVGLLKRT-SFHVURJKSA-N 344.459 1.392 30 40 EDEB CN(C)S(=O)(=O)c1ccc(=O)n(Cc2ccc(C#N)cc2F)c1 11476202 ZCLKXJIONXWZDV-UHFFFAOYSA-N 335.360 1.158 30 40 EDEB N#CC1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1 60893040 UDZSBZCNBGEUGX-UHFFFAOYSA-N 334.383 1.844 30 40 EDEB N#Cc1cccnc1NCCNC(=O)CCc1ccc2c(c1)OCO2 47252611 NSHXGDAFPJAPQC-UHFFFAOYSA-N 338.367 1.843 30 40 EDEB N#CC1(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)CCCCCC1 42665426 DFTXAKWDMHPIPE-UHFFFAOYSA-N 332.404 1.584 30 40 EDEB C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2c(C)noc2C)c1 58355570 FNGFTGKPHFNPFP-UHFFFAOYSA-N 347.396 1.214 30 40 EDEB C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2cccc(F)c2)c1 58343175 ASLHAUCZBZYAMV-UHFFFAOYSA-N 346.383 1.748 30 40 EDEB C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(C(=O)C2CC2)CC1 36383687 GOBKFHGGMHJSTE-CYBMUJFWSA-N 326.400 1.439 30 40 EDEB C=CCSCC(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1 65577137 ICVIKRSRCSVAMA-UHFFFAOYSA-N 326.443 1.985 30 40 EDEB CC(C)c1ccc(/C=C/C(=O)c2c(O)n(C)c(=O)n(C)c2=O)cc1 5577707 QONMCXYWEDMQHE-JXMROGBWSA-N 328.368 1.809 30 40 EDEB N#Cc1cccc([C@@H]2C[C@H]2C(=O)OCCn2nc3ccccn3c2=O)c1 75092050 HCNBDYAJPBDCIN-JKSUJKDBSA-N 348.362 1.715 30 40 EDEB C[C@@H](C(=O)N1CCOCC1)N1CCN(CCCC(C)(C)C#N)CC1 96445718 FAGHDTDTLQTGOE-INIZCTEOSA-N 336.480 1.181 30 40 EDEB O=c1c2ccsc2ncn1C/C(O)=N/c1nc([C@@H]2CCCO2)n[nH]1 95476676 YKBBAUXNKZVQGK-VIFPVBQESA-N 346.372 1.716 30 40 EDEB Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)nc(N2CCOCC2)n1 5680636 CWGUNRAZQBZHOU-OQLLNIDSSA-N 332.320 1.569 30 40 EDEB Cc1nccn1-c1cccc(N2CCN(c3nccc(C#N)n3)CC2)n1 2298063535 XSXSUERJRKWOPW-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB COCCCNc1c(C#N)c2c(c3nncn13)CN(C(C)C)CC2 20676729 ZFQNCMSQRQUAMG-UHFFFAOYSA-N 328.420 1.816 30 40 EDEB N#C[C@H](C(=O)NC1CC1)c1nc2ccccc2nc1N1CCOCC1 549512 SDLIYZSVTIIMEO-ZDUSSCGKSA-N 337.383 1.352 30 40 EDEB C[C@@H](Cn1cccn1)NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 44918812 KXFSMLUVDOGLPF-AWEZNQCLSA-N 338.415 1.571 30 40 EDEB CN(CCC(=O)N(CC#N)CC#N)Cc1cccc(OC(F)F)c1 69442157 DGWPIEBIKIPHPN-UHFFFAOYSA-N 336.342 1.986 30 40 EDEB CCOC(=O)C1=C(CN(CCC#N)CC(C)(C)C)NC(=O)N[C@@H]1C 69702646 KEAXQSPAJAMHAI-GFCCVEGCSA-N 336.436 1.767 30 40 EDEB COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccccc2F)S1 5156960 RSOMWZPEPKMGDM-LLVKDONJSA-N 325.365 1.388 30 40 EDEB CN(CCC#N)C(=O)Cn1cnc2c(Br)cccc2c1=O 65428900 UMMDAZIPAAUCSV-UHFFFAOYSA-N 349.188 1.531 30 40 EDEB N#CC1(NC(=O)CN2C(=O)NC(C3CC3)(C3CC3)C2=O)CCCCC1 84543876 BRBIMIGLHLEXKK-UHFFFAOYSA-N 344.415 1.440 30 40 EDEB C=CCn1nc2n(c1=O)C(=O)N(c1ccc(Br)cc1)C2 1547201101 KDRRJYZAPGINSB-UHFFFAOYSA-N 335.161 1.982 30 40 EDEB Cc1cn2nc(N[C@@H]3CCN(C(=O)c4ccc(C#N)cn4)C3)ccc2n1 552309188 ZPXXCWTUHYAKDG-CQSZACIVSA-N 347.382 1.631 30 40 EDEB CN(C)c1nccc(N2CCN(c3ncc(C#N)cc3Cl)CC2)n1 352365628 URXJSPNLRFGIHQ-UHFFFAOYSA-N 343.822 1.789 30 40 EDEB COC1(CNC(=O)C(=O)Nc2ccccc2C#N)Cc2ccccc2C1 225722313 WDURJKPCFAKMCQ-UHFFFAOYSA-N 349.390 1.797 30 40 EDEB C[C@@H]1CN([C@@H](C/N=C(/N)N2CCOCC2)c2cccs2)CCO1 252479555 BHLRNYRLDRAJMP-KGLIPLIRSA-N 338.477 1.157 30 40 EDEB COC(=O)[C@H]1CCc2nnc(COc3ccc(C#N)cc3)n2CC1 601044379 PIZJKAJVYAYKKR-ZDUSSCGKSA-N 326.356 1.854 30 40 EDEB C=CCN(CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1)C1CC1 95459165 JXHGSFHXGLIKKO-MRXNPFEDSA-N 340.489 1.595 30 40 EDEB CN(C)c1ccc(/C=N/c2ccc(S(=O)(=O)NC(=N)N)cc2)cc1 123468 YDXLFHVMBVYNIR-YBFXNURJSA-N 345.428 1.675 30 40 EDEB Cc1cc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@@H]3C2)n2nccc2n1 2086865320 JVYHFPXQNPGXCJ-IYBDPMFKSA-N 345.410 1.877 30 40 EDEB N#Cc1ccc(Cl)cc1NC(=O)c1ccc(-n2cncn2)nn1 96097841 WVCGJRIYZNQQBL-UHFFFAOYSA-N 325.719 1.835 30 40 EDEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(OC)cc1 8300026 WTLAXDLYYXKUMC-SOUVJXGZSA-N 336.457 1.870 30 40 EDEB biogenic,in-vitro COCCN1CCC[C@H]1CNS(=O)(=O)c1ccc(F)c(C#N)c1 69623680 SNIFXJOEFKQWBB-ZDUSSCGKSA-N 341.408 1.086 30 40 EDEB CCC/C(N[C@@H](CC)CO)=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 102909577 GNPQUIXTFHHBFB-OQQHIYIISA-N 339.432 1.758 30 40 EDEB Cn1ncc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C(N)=O 2770803 OIQPOEVTGGAGQG-UHFFFAOYSA-N 336.167 1.290 30 40 EDEB Cc1cc(C)c2nc(N=C3NCN(C(C)(C)CO)CN3)nc(C)c2c1 20634186 WWZFWIDGCLFRKY-UHFFFAOYSA-N 342.447 1.723 30 40 EDEB COC(=O)c1cc(OC)ccc1NCC(=O)NC1(C#N)CCCC1 58159196 UGXCJSYGNBCENV-UHFFFAOYSA-N 331.372 1.846 30 40 EDEB CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCOCC3)c2C#N)CO1 6669376 CTHWZTMHSCEANR-UHFFFAOYSA-N 349.412 1.268 30 40 EDEB C#CCN(C(=O)c1ccc(OC)c(-n2cnnn2)c1)C1CCCC1 97081388 FGGYLUPMKFGOAK-UHFFFAOYSA-N 325.372 1.689 30 40 EDEB CCC(=O)N1CCC[C@H](/C(O)=N/S(=O)(=O)C[C@@H]2CCCCO2)C1 78442721 HIPFRQASKLWKRZ-STQMWFEESA-N 346.449 1.490 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(Cl)c1 218317521 NQNGGLDTCWWQET-OBJOEFQTSA-N 327.789 1.923 30 40 EDEB C#CCN(C(=O)CCc1cc(F)ccc1F)[C@@H]1CCS(=O)(=O)C1 69528008 SGMMJLNQFOGMIA-CQSZACIVSA-N 341.379 1.546 30 40 EDEB C=CCn1c(N2CCC(C(=O)NCCO)CC2)nc2ccccc21 12116478 KXOOXCPYEWBYAB-UHFFFAOYSA-N 328.416 1.547 30 40 EDEB CC(=O)N1CCc2c(sc(NC(=O)c3snnc3C)c2C#N)C1 38805506 UXLHUNPABVXVNQ-UHFFFAOYSA-N 347.425 1.937 30 40 EDEB COC(=O)C1=C(C(=O)OC)C(=O)C(=C2C=Cc3ccccc3N2)C1=O 100350887 PMEDERVRYIMOBD-UHFFFAOYSA-N 339.303 1.174 30 40 EDEB C[C@H]1CN([C@H](C)CNS(=O)(=O)c2ccc(C#N)cc2)C[C@@H](C)O1 26841008 CDIJGVHKPXYSSX-MCIONIFRSA-N 337.445 1.334 30 40 EDEB Cc1nnc(CN2CCN(CCOc3ccc(C#N)cc3)CC2)n1C 70008253 LEIYQHYXIQCXAQ-UHFFFAOYSA-N 340.431 1.192 30 40 EDEB N/C(=N/C[C@@H](O)c1cccc(F)c1)N1CCN(c2nccs2)CC1 71847259 CQOBFLXCVATFDC-CQSZACIVSA-N 349.435 1.453 30 40 EDEB CCc1nsc(N2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)n1 76061640 BYJWTRDHOOTYGO-INIZCTEOSA-N 348.476 1.031 30 40 EDEB N#Cc1ccccc1OCC(=O)N1CC[C@@H](C(N)=O)c2ccccc21 89451677 DYBXXOUTORXRIQ-OAHLLOKOSA-N 335.363 1.943 30 40 EDEB C=CCNC(=O)Cn1nc(C)c2cnn(-c3ccc(F)cc3)c2c1=O 13970818 KCGBMWADQKESJZ-UHFFFAOYSA-N 341.346 1.332 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F 34945 NYBSRNIIRWYQCP-MRXNPFEDSA-N 348.374 1.442 30 40 EDEB N#Cc1cccc(NC(=O)Cn2nnc(COc3ccccc3)n2)c1 7956156 XWNQIEWTSLMOTB-UHFFFAOYSA-N 334.339 1.762 30 40 EDEB COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCO[C@H](C)C1 25756247 XUCKLSLPEYBIAX-CYBMUJFWSA-N 348.447 1.672 30 40 EDEB N#Cc1ccc(CCC(=O)Nc2ccc(N3CCNC(=O)C3)nc2)cc1 27264968 JJIAYCZWGBQXIG-UHFFFAOYSA-N 349.394 1.461 30 40 EDEB Cn1c(=O)c2c(nc(N/N=C/c3ccc(Cl)cc3)n2C)n(C)c1=O 4813162 GYJIRBZYZGNPGM-CAOOACKPSA-N 346.778 1.070 30 40 EDEB CC/N=C(/NCc1csc(N(C)C)n1)N1CC[C@H](COC)C1 95965047 XEMWEJANKVFUDI-LBPRGKRZSA-N 325.482 1.643 30 40 EDEB CO[C@H](CS(=O)(=O)Oc1ccc(C#N)cc1)[C@H]1CCCOC1 1615585300 AYBUJOMAJGCZNW-DZGCQCFKSA-N 325.386 1.708 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1nn(-c2ccc(C)cc2F)c2c1CCC2 101009718 POBRMEPZLXDUHK-GFCCVEGCSA-N 340.358 1.877 30 40 EDEB Cc1nc(N/N=C/c2ccc(O)cc2O)cc(N2CCOCC2)n1 5003236 JLNMWZOAVAJRGI-LICLKQGHSA-N 329.360 1.479 30 40 EDEB C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2C1=C[C@H]2OC(=O)[C@@](C)([C@@H]2O)[C@@H]1[C@H]3C(=O)O 253389040 SLSYEBAZQRZQID-BSEUMACFSA-N 346.379 1.027 30 40 EDEB biogenic,in-vitro CCCCn1c(N)c(N(CC)Cc2cccc(C#N)c2)c(=O)[nH]c1=O 21387262 QSKQUCDASVGQAL-UHFFFAOYSA-N 341.415 1.817 30 40 EDEB C#CCOCCOCCOCCOCCOCC(=O)OC(C)(C)C 952959781 ZYUYTWWDQAPZRS-UHFFFAOYSA-N 346.420 1.044 30 40 EDEB NC(=O)[C@H]1CC(/C(O)=N/c2nncs2)=NN1c1ccc(F)cc1 30604513 FODPRQXEAWUZPT-SNVBAGLBSA-N 334.336 1.385 30 40 EDEB CC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1ccc(C(=O)O)cc1 100255203 CIRHSIDKYAJGMZ-CHWSQXEVSA-N 344.327 1.892 30 40 EDEB CN(/N=C/c1cccc(O)c1O)C1=NS(=O)(=O)c2ccccc21 92106 FGFNRRLXBBXYGO-CXUHLZMHSA-N 331.353 1.513 30 40 EDEB NS(=O)(=O)c1ccc(N/C=C2\C(=O)Oc3ccccc3C2=O)cc1 100916471 WKNBRGAPJQRDRO-LCYFTJDESA-N 344.348 1.432 30 40 EDEB COc1ccc([C@H]2[C@@H](C)[C@]3(O)C[C@@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 102687219 LSFCELFCWAUWCH-USJGZYJXSA-N 336.351 1.181 30 40 EDEB CCC(CC)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCCC1 24203770 AIWJDQREELVIHQ-OAHLLOKOSA-N 347.463 1.268 30 40 EDEB C[C@H](NC(=O)[C@@H]1CCCCN1S(C)(=O)=O)c1ccc(C#N)cc1 26124149 IGLCUJRVAWZIQK-WFASDCNBSA-N 335.429 1.550 30 40 EDEB N#Cc1cccc(NC(=O)C2CCN(CCN3CCCC3=O)CC2)c1 58294114 SXRDHIYBSKETGW-UHFFFAOYSA-N 340.427 1.831 30 40 EDEB CC(C)(C)N1CCCN(C(=O)C(=O)Nc2ccc(F)c(C#N)c2)CC1 69808499 QMVQOTHKCJFEBJ-UHFFFAOYSA-N 346.406 1.969 30 40 EDEB Cc1oc(NC(=O)CN(C)CC2CCN(CCO)CC2)c(C#N)c1C 69951099 WIOOKSDPLRRMEX-UHFFFAOYSA-N 348.447 1.343 30 40 EDEB CCCN(Cc1cccc(C#N)c1)Cc1cc(=O)n(C)c(=O)n1C 96308939 NZDRPMLKLIAKQL-UHFFFAOYSA-N 326.400 1.368 30 40 EDEB C=CCNC(=O)Nc1ccc(N2CCN(CC(=O)OC)CC2)cc1 71803417 AYOCNITVLXUKBK-UHFFFAOYSA-N 332.404 1.289 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1 72268932 SDHWESVEBDWBQZ-QGTPRVQTSA-N 343.427 1.383 30 40 EDEB C=CCS(=O)(=O)/N=C(\O)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1 89288263 TYSULRBDRVLKOU-SECBINFHSA-N 344.339 1.790 30 40 EDEB Cc1nnc2c(N3CCN(C(=O)c4cccc(C#N)c4)CC3)nccn12 225799515 NMEWJHQJECJOLC-UHFFFAOYSA-N 347.382 1.267 30 40 EDEB N#Cc1cc2c(nc1SCc1cc(=O)[nH]c(=O)[nH]1)CCCCC2 16383623 WWGAMVMTANRHSX-UHFFFAOYSA-N 328.397 1.891 30 40 EDEB C=CCCCCCCCC[C@@H]1C(=O)O[C@@H](C(=O)O)[C@]1(O)C(=O)O 31156748 WQBURULAXWBFLG-WQGACYEGSA-N 328.361 1.735 30 40 EDEB biogenic,in-vitro COc1cc(N2CCN(c3ncc(C#N)cc3Cl)CC2=O)ccn1 1776008046 UYQLWCQZVCALDK-UHFFFAOYSA-N 343.774 1.863 30 40 EDEB COc1c(Cl)cc(Cl)cc1/C=N/NC(=N)c1nonc1N 2191431 AKNLECKIFAFMNR-AYSLTRBKSA-N 329.147 1.916 30 40 EDEB CC(C)(C)[C@H](O)CN1CCN(CCOc2ccc(C#N)cc2)CC1 69630365 VQYNDLUWTSIKNK-GOSISDBHSA-N 331.460 1.962 30 40 EDEB C[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1)N1C[C@@H](C)O[C@H](C)C1 26840996 CDIJGVHKPXYSSX-BFHYXJOUSA-N 337.445 1.334 30 40 EDEB N#Cc1ccccc1OCC(=O)N1CCC(CN2CCOCC2)CC1 48480821 XEXNHSSKHHMUBK-UHFFFAOYSA-N 343.427 1.508 30 40 EDEB N#CC1(NC(=O)Cn2nnc(-c3cccc(Cl)c3)n2)CCCC1 5088645 QRBPCYUZTJDCEU-UHFFFAOYSA-N 330.779 1.946 30 40 EDEB C[C@@H]1C[C@@H]1N/C(=N/Cc1cccs1)NC[C@@H](C)N1CCOCC1 75583575 FHLOXEQUUCKHEB-FMKPAKJESA-N 336.505 1.912 30 40 EDEB CC(=O)N1CCN([C@H]2CN(Cc3ccccc3C#N)C[C@H]2C)CC1 78896041 BCOZRICNIQOZFF-BEFAXECRSA-N 326.444 1.543 30 40 EDEB Cc1ccc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)c(=O)[nH]1 75119718 PQHNOAWLHFHALM-UHFFFAOYSA-N 340.358 1.657 30 40 EDEB CC/N=C(/NCc1ncnn1C)N1CCN(c2cccc(C)c2)CC1 130121573 FGGIAKYQSLKNGE-UHFFFAOYSA-N 341.463 1.411 30 40 EDEB Cc1cccc(NC[C@H]2CCN([C@@H](C)C(=O)N(C)CCC#N)C2)n1 97200898 XTUORLSABZLMKQ-JKSUJKDBSA-N 329.448 1.884 30 40 EDEB C[C@H](O)CCc1cn([C@H]2CCN(c3ccc(C#N)cc3)C2=O)nn1 603192123 MCCVHPQJDPSRMH-LRDDRELGSA-N 325.372 1.441 30 40 EDEB C=CCn1c(C)c(C)n2c3c(=O)n(CC(=C)C)c(=O)n(C)c3nc12 4314381 PPXRQUGUYOZHTG-UHFFFAOYSA-N 327.388 1.528 30 40 EDEB CC(=O)c1cccc(NC(=O)CSc2ncc(C#N)c(N)n2)c1 421738 CLCXHNUWGOPJMP-UHFFFAOYSA-N 327.369 1.864 30 40 EDEB C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C/C=C/C)n(C)c1=O 10335219 CGISUIDOPKUCKS-WAFBPQNNSA-N 342.403 1.416 30 40 EDEB CCN1C(=O)/C(=N/NC(N)=S)c2cc(Br)ccc21 100192660 FOMZLUMEPOUPES-NTEUORMPSA-N 327.207 1.353 30 40 EDEB Cc1csc([C@@H](C#N)C(=O)Cn2nnn(-c3ccccc3)c2=O)n1 23107046 ZWLYZXVYPQDCPM-LBPRGKRZSA-N 340.368 1.070 30 40 EDEB O[C@@H]1CO[C@H](C(/C=N\Nc2ccccc2)=N/Nc2ccccc2)[C@@H]1O 104228517 AMMPDFHXMLCNCO-BGLKKKSPSA-N 340.383 1.673 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC[C@@H]1CN2CCC[C@@H]2CO1 58281664 MZBOFRLZDYXZSZ-YSVLISHTSA-N 329.400 1.305 30 40 EDEB Cc1cc(-c2nnn(CC(=O)N[C@](C)(C#N)C3CC3)n2)ccc1F 58290182 ZBGDRVFLSVYNIC-MRXNPFEDSA-N 328.351 1.596 30 40 EDEB CCCCOc1ncccc1CNc1c(C#N)c(=O)n(C)c(=O)n1C 63859684 PFKDDCJNYCSZCX-UHFFFAOYSA-N 343.387 1.142 30 40 EDEB CN1CCc2c(C#N)c(NCCN)nc(NCc3ccccc3)c2C1 6130122 CMLWFPXTGKWLNV-UHFFFAOYSA-N 336.443 1.924 30 40 EDEB C=CCN(Cc1cccs1)C(=O)[C@@H](C)N[C@@H]1CCc2ncnn2C1 69567516 YOGKWYVBOZGZCL-ZIAGYGMSSA-N 345.472 1.847 30 40 EDEB C[C@@H](C(=O)N(C)CCC#N)N1CCN(Cc2cccc(O)c2)CC1 81010826 CQSPDSUAQOETHC-HNNXBMFYSA-N 330.432 1.270 30 40 EDEB N#Cc1c(F)cccc1-n1ccc(NC(=O)NCCNC2CC2)n1 591297473 IMTISHKZLWRJPL-UHFFFAOYSA-N 328.351 1.757 30 40 EDEB Cc1oc(NC(=O)CN2CCC(N3CCNC3=O)CC2)c(C#N)c1C 53283606 JOHZBKBOQXRMCA-UHFFFAOYSA-N 345.403 1.196 30 40 EDEB CC(C)OCCOC[C@@H](O)CN(C)CCOc1ccccc1C#N 69951844 BLMDKFBUBQNIFZ-KRWDZBQOSA-N 336.432 1.671 30 40 EDEB COc1ccc(CNC(=O)C[C@@H]2S/C(=N\N=C(C)C)NC2=O)cc1 16138656 PSLLZJFHDQTTOR-ZDUSSCGKSA-N 348.428 1.685 30 40 EDEB COc1ccc([N+](=O)[O-])cc1CO/N=C(\CCC(=O)O)C(=O)O 16973955 GYBDYYWDRQPCLI-GXDHUFHOSA-N 326.261 1.425 30 40 EDEB CC(C)N1CCN(CC#CCOC2CCN([C@H]3CC[C@H]3O)CC2)CC1 1889098123 RVGNEYOOKGNQQI-VQTJNVASSA-N 349.519 1.020 30 40 EDEB COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cccnc2)cc1OC 5687037 LJNFSDBUMMHNCV-HNNXBMFYSA-N 340.335 1.965 30 40 EDEB CC(C)n1c(Oc2ccc(C#N)cc2)nc2c1c(=O)n(C)c(=O)n2C 802637 KLKRMIOYPQUUEQ-UHFFFAOYSA-N 339.355 1.679 30 40 EDEB Cc1cc(C)c(/C=N\Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c(C)c1 8616092 NNEAHFFWSLTIGA-LSCVHKIXSA-N 340.387 1.332 30 40 EDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1sccc1C)N2 105627648 PWHNDSCHKASACI-CSKARUKUSA-N 331.397 1.976 30 40 EDEB CC(=O)NCc1ccc(/C(O)=N/S(=O)(=O)c2cccnc2)cc1 48532181 DHNKMLFVETUVST-UHFFFAOYSA-N 333.369 1.411 30 40 EDEB COc1ccnc(N2CCN(Cc3cc(C#N)ccc3F)CC2)n1 71824791 GHZRPIITEHEKCR-UHFFFAOYSA-N 327.363 1.818 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCc2cccc(-n3cncn3)c2)cc1 71910793 CEZFOAUIZNCRFU-UHFFFAOYSA-N 339.380 1.617 30 40 EDEB CC(=O)N(Cc1noc(C)n1)[C@@H]1CCN(Cc2ccccc2C#N)C1 84281264 CPWHXQNFFMINIY-QGZVFWFLSA-N 339.399 1.873 30 40 EDEB CC[C@@H]1CN(C(=O)COc2cccc(C#N)c2)C[C@H]1N1CCOCC1 84735873 ARNMNTFVYKIANT-SJLPKXTDSA-N 343.427 1.506 30 40 EDEB N#Cc1cccc(NC(=O)N2CCN(C(=O)Cc3ccccn3)CC2)c1 69325097 IWLPWTTYZMQSIN-UHFFFAOYSA-N 349.394 1.872 30 40 EDEB N#Cc1cc(NC(=O)N2CCN(C[C@@H]3COCCO3)CC2)ccc1F 71911846 UQJXYVJJJRVCKJ-OAHLLOKOSA-N 348.378 1.262 30 40 EDEB CCn1cc(O[C@@H]2CN(Cc3ccc(OC)c(C#N)c3)C[C@H]2O)cn1 599501921 LOYGPKQBIWMLQO-SJLPKXTDSA-N 342.399 1.407 30 40 EDEB C=CCN(CC=C)C(=O)[C@H](C)n1nc(-c2ccco2)cc(N)c1=O 12181478 JTBLHDWYWJWZGQ-LBPRGKRZSA-N 328.372 1.847 30 40 EDEB Cc1cc(N2CCCC2)nc(N2CCN(c3ccnc(C#N)c3)CC2)n1 2086884749 SQXSPQADRLKXGA-UHFFFAOYSA-N 349.442 1.979 30 40 EDEB Cc1cc(C(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)no1 245188083 ZZTJTQVLUBSQBD-HAQNSBGRSA-N 327.344 1.765 30 40 EDEB COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2cc(C)ccc2C)S1 7882771 KITBZMMCISWXOE-ZDUSSCGKSA-N 335.429 1.866 30 40 EDEB CC(=O)N1CCN(C(=O)[C@@H](C)N(C)Cc2cccc(C#N)c2)CC1 46518643 MXGQKLPGUIYVNT-CQSZACIVSA-N 328.416 1.069 30 40 EDEB COCCCNC(=O)[C@H](C#N)C(=O)c1ccc(Br)s1 103502868 SJNGNPANNWYKTM-MRVPVSSYSA-N 345.218 1.986 30 40 EDEB Cn1cc(CCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cn1 54798867 QWACDPJDXTWITE-UHFFFAOYSA-N 337.427 1.569 30 40 EDEB COCCN(CCC#N)S(=O)(=O)c1ccc(OC)c(Cl)c1 69739602 XGKMFIBAAJXCHY-UHFFFAOYSA-N 332.809 1.899 30 40 EDEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(CC(C)(C)O)CC1 69927818 YFHNXLIZUOGDDB-CQSZACIVSA-N 331.416 1.241 30 40 EDEB CCn1nc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)ccc1=O 71921180 JGANNFVKLGZBMR-UHFFFAOYSA-N 341.776 1.610 30 40 EDEB N#Cc1cccnc1NCCNC(=O)[C@@H]1CCN1Cc1ccccc1 78875930 SRJPIZONTAWATJ-KRWDZBQOSA-N 335.411 1.756 30 40 EDEB C#CCN(Cc1ccc(F)cc1)C(=O)NC[C@@H]1CN2CCC[C@@H]2CO1 89261648 HFSGIFYLQKTVGD-QZTJIDSGSA-N 345.418 1.834 30 40 EDEB N#Cc1nn(-c2ccc([N+](=O)[O-])cc2)[n+](-c2ccc([N+](=O)[O-])cc2)n1 71255653 CXIJBWCEEHIOIR-UHFFFAOYSA-N 338.263 1.232 30 40 EDEB C=C(Br)CN(CC(=O)N1CCCC1)C[C@H]1CCCO1 76048960 CHZLGUVCVGEGCE-CYBMUJFWSA-N 331.254 1.998 30 40 EDEB Cc1ncc(CN2CCN(/C(O)=N/[C@H](C)c3cn[nH]c3)CC2)s1 328805242 HNIAFBCJYRSYDN-LLVKDONJSA-N 334.449 1.967 30 40 EDEB C=CCOC[C@H]1CN(C(=O)NCc2cccnc2)Cc2nccn2C1 96187852 BFANCKOMIBJGPJ-MRXNPFEDSA-N 341.415 1.822 30 40 EDEB CC(C)N1C(=O)N[C@@H]2CN(c3nc4ncccc4cc3C#N)CC[C@@H]21 596228641 MBTDZHNFSYCJMV-CABCVRRESA-N 336.399 1.882 30 40 EDEB N#Cc1ccc(N2CCN(c3ccnc(N4CCCC4)n3)CC2)nc1 1888843828 FLCWCKXBRASVQC-UHFFFAOYSA-N 335.415 1.670 30 40 EDEB N#Cc1c(F)cccc1NCCNC(=O)[C@H]1CC(=O)N(C2CC2)C1 53469113 IJXILKMCQZRLCS-NSHDSACASA-N 330.363 1.236 30 40 EDEB O=C1/C(=C/c2ccccc2O)N(CCO)S(=O)(=O)c2ccccc21 12409516 VDYXCOFWIPPKEC-KAMYIIQDSA-N 345.376 1.613 30 40 EDEB N#Cc1ncn(Cc2nnc(C(=O)NCc3ccc(F)cc3)s2)n1 26113453 SIJACGQOWVBUEM-UHFFFAOYSA-N 343.347 1.119 30 40 EDEB CCn1cc(C#N)c(=O)n(CC(=O)Nc2cccc(C)c2C)c1=O 14162106 FTSSCKRVHGEAFA-UHFFFAOYSA-N 326.356 1.157 30 40 EDEB N#Cc1ccc(N2CCC[C@H](NC(=O)Cn3cncn3)C2)c(F)c1 68531849 QWKFKEMJWLFGCW-ZDUSSCGKSA-N 328.351 1.074 30 40 EDEB C#CCCN1CCN(C(=O)c2cc(=O)[nH]c3ccc(Cl)cc23)CC1 71897937 QUHHLWMTCPMHPG-UHFFFAOYSA-N 343.814 1.963 30 40 EDEB Cn1cc(S(=O)(=O)/N=C(\O)c2cnc(-c3ccccc3)nc2)cn1 71851858 ZMVZSCFYCPUWKJ-UHFFFAOYSA-N 343.368 1.571 30 40 EDEB COc1ccccc1N1C(=O)NC(=O)[C@@H](/C=N\Cc2ccco2)C1=O 408526553 DMBHBXLKPBALGR-HIPMGEKLSA-N 341.323 1.758 30 40 EDEB Cc1nnc(N/N=C/c2cc(Cl)cc(Br)c2O)n1N 408720533 SZYXNAUSJFGEMD-LNKIKWGQSA-N 345.588 1.868 30 40 EDEB C=CCOc1ccccc1C(=O)N1CC[C@@H](c2cc(O)nc(N)n2)C1 585131084 LBCQYZDTLFPASA-GFCCVEGCSA-N 340.383 1.959 30 40 EDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 251235591 RREDZGKKYHEPHL-POFAPZSYSA-N 342.486 1.682 30 40 EDEB CC(C)(C#N)c1ccc(C(=O)N2CC[C@@](O)(Cn3ccnn3)C2)cc1 585794625 JPYJJKBIJOTBCA-SFHVURJKSA-N 339.399 1.356 30 40 EDEB N#Cc1ccc(N2CC[C@](O)(Cn3ccnn3)C2)c(C(F)(F)F)c1 585788356 CBRMBDUORGQWQD-CQSZACIVSA-N 337.305 1.810 30 40 EDEB N#CCN(C(=O)COC(=O)CCNCC(F)(F)F)c1ccccc1 69950932 WVUZHDLGWBYPTR-UHFFFAOYSA-N 343.305 1.628 30 40 EDEB CCSc1nnc(/N=C(\O)c2cn(C)cc3c(=O)[nH]nc2-3)s1 44213482 MCQDTSAAWORNCS-UHFFFAOYSA-N 336.402 1.813 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 101301116 VVVWBRWJFUPBDB-JMTOIOOESA-N 344.845 1.961 30 40 EDEB CC(C)NC(=O)CN1CCCN(c2c(F)cc(C#N)cc2F)CC1 58342669 FLXSEKHNKULSTH-UHFFFAOYSA-N 336.386 1.873 30 40 EDEB CCOC(=O)[C@H](C)NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1 58428464 GGQSKVGIUXATST-JTQLQIEISA-N 327.344 1.008 30 40 EDEB N#CC1(NC(=O)CN2CCN(C(=O)C3CC3)CC2)CCCCCC1 12860835 DYIJJLCZLHBZOH-UHFFFAOYSA-N 332.448 1.273 30 40 EDEB C=CCn1c(Oc2cccc(C)c2)nc2c1c(=O)n(C)c(=O)n2C 13144805 KLNFCQKQEDOHRS-UHFFFAOYSA-N 326.356 1.720 30 40 EDEB COC(=O)[C@H](C)N(C1CC1)S(=O)(=O)c1ccc(Cl)c(C#N)c1 69597282 LCHVMOFIFMXDOZ-VIFPVBQESA-N 342.804 1.926 30 40 EDEB C=CCOc1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc2occc12 72240230 GRQKNFUIYUUQEN-GFCCVEGCSA-N 335.381 1.915 30 40 EDEB CCOCCC/N=C(/NCCN1CCOCC1)NCc1ccco1 75583006 WUDOEGMTXBQMIZ-UHFFFAOYSA-N 338.452 1.074 30 40 EDEB COCc1cc(C)n(CC(=O)Nc2nc(C)cs2)c(=O)c1C#N 409412266 CZHZEARCRBMUTP-UHFFFAOYSA-N 332.385 1.578 30 40 EDEB O/C(=N/C1CCN(c2ccccn2)CC1)N[C@H]1CCc2c[nH]nc2C1 329830284 FAYWDCCHCYCGNM-HNNXBMFYSA-N 340.431 1.835 30 40 EDEB C=CCN1C(=O)[C@@H]2[C@H](C(C)C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 248191565 LNSZCHNPWZTODN-XMDUPGNXSA-N 339.395 1.249 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCN(CCC(F)(F)F)CC2)cc1 78729874 FBRGDOCQFNGEKD-UHFFFAOYSA-N 347.362 1.817 30 40 EDEB Cn1c(=O)[nH]c(=O)c2c(-c3cccc(Cl)c3)c(C#N)c(N)nc21 5982181 CYFGLNDWJPZGTA-UHFFFAOYSA-N 327.731 1.396 30 40 EDEB CN(C)C(=O)[C@@H]1CO[C@@H]2CCN(C(=O)C3(C#N)CCCC3)C[C@@H]2C1 1614927724 APTNQSNUOSKZTO-SOUVJXGZSA-N 333.432 1.412 30 40 EDEB COc1cccc(C2=C(C(C)=O)Sc3nncn3N2C(C)=O)c1 4518347 UACLBUDFWRTJAH-UHFFFAOYSA-N 330.369 1.835 30 40 EDEB N#C[C@H](C1CCCCC1)N1CCN(C(=O)Cn2ccccc2=O)CC1 57233136 CQLSQOPTXHHRPB-QGZVFWFLSA-N 342.443 1.465 30 40 EDEB CC(C)[C@H](C)NC(=O)CO/N=C(/N)c1cccnc1N1CCCCC1 48325797 NXNOSAXXTHAKBP-AWEZNQCLSA-N 347.463 1.870 30 40 EDEB N#Cc1ccc(OC[C@H](O)CN2C(=O)NC3(CCCC3)C2=O)cc1 14245588 SFPWWMJDEVQMDB-CYBMUJFWSA-N 329.356 1.163 30 40 EDEB Cc1ccc(O)c(CN2CCN(Cc3ccc(C#N)cc3)C(=O)C2)n1 93661249 QRPKAZXTVFHOMZ-UHFFFAOYSA-N 336.395 1.812 30 40 EDEB CN(CC(=O)NC1(C#N)CCCC1)C[C@@H]1CCCN1c1cccnn1 71859947 XNXXPNAXHAKSED-HNNXBMFYSA-N 342.447 1.330 30 40 EDEB Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCOCC3)o2)cc1 72427776 UHJMAEWUVJPJFX-UHFFFAOYSA-N 333.369 1.543 30 40 EDEB C=CCOC(=O)[C@H](C)OC(=O)CCC(=O)O[C@H](C)C(=O)OCC=C 17160761 AADKDPVAFILROS-TXEJJXNPSA-N 342.344 1.088 30 40 EDEB N#CC1(C(=O)N2CCCn3c(nnc3Cn3ccnc3)C2)CCCC1 1565555171 VEBDCUURMUFVFL-UHFFFAOYSA-N 339.403 1.339 30 40 EDEB Cn1cc(CN2CCN(CCOc3ccc(C#N)cc3)CC2)cn1 69630559 MBWIREDGWKJXHA-UHFFFAOYSA-N 325.416 1.488 30 40 EDEB C=CCN1C(=O)NC(=O)[C@@H]([C@H](O)c2cccc(Cl)c2Cl)C1=O 1461670 ZAECQWRKNJVNQQ-MWLCHTKSSA-N 343.166 1.907 30 40 EDEB CCOC(=O)[C@H]1[C@H](c2ccco2)[C@]2(C#N)C(=N)O[C@]1(C)C2(C#N)C#N 102936769 UCAZKOGHTSCQJD-IUPKNAOTSA-N 338.323 1.866 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1nc(C(C)C)n(-c2ccccc2F)n1 102708215 KDODHKKZIMYJKT-JTQLQIEISA-N 329.335 1.598 30 40 EDEB COC(=O)C1CCN(S(=O)(=O)/N=C(\O)c2ccoc2C)CC1 52767270 VONRMOHBVKPRFH-UHFFFAOYSA-N 330.362 1.022 30 40 EDEB C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@H]2CC[C@]21C 102954834 DWOFQSKMCNRNAA-GLKRBJQHSA-N 335.429 1.835 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C 101309997 OFFYEAAKZXVEHA-QVDVFPETSA-N 338.454 1.925 30 40 EDEB N#CCC[C@@H](C#N)CN1CCC(NS(=O)(=O)c2ccccc2)CC1 55471746 MZRKPSCNCYRRBL-HNNXBMFYSA-N 346.456 1.873 30 40 EDEB C[C@@](C#N)(NC(=O)CN1CCN(CCc2cccs2)CC1)C1CC1 58135755 BICQKRUOPWIUBX-SFHVURJKSA-N 346.500 1.717 30 40 EDEB CC(=O)NC1(/C(N)=N/OCC(=O)NCc2cccs2)CCCC1 44979955 VQBGPACNTGTUOE-UHFFFAOYSA-N 338.433 1.102 30 40 EDEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 4899040 LPJPMBCXUQMPIR-LBPRGKRZSA-N 325.372 1.162 30 40 EDEB CCOC(=O)COc1ccc(/C=N/n2c(S)nnc2CC)cc1 408865839 FZEZYJWCYRXGPP-CXUHLZMHSA-N 334.401 1.953 30 40 EDEB Cc1nn(CC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)c(=O)c(C#N)c1C 7384893 CRXDVHPPKYBOPR-IINYFYTJSA-N 345.403 1.136 30 40 EDEB Cc1nn(C)c(Cl)c1[C@@H]1CCCN1CCC(=O)N(CC#N)CC#N 75605233 NSRLVAMZZPIAON-ZDUSSCGKSA-N 348.838 1.785 30 40 EDEB C=CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(Cl)c1 408552688 MYWICXPSWNMQGQ-VIFPVBQESA-N 332.809 1.318 30 40 EDEB Cc1nn(C)c(C)c1[C@@H]1CCCN1CCC(=O)N(CC#N)CC#N 75132464 OLRCJYFANOJGHP-HNNXBMFYSA-N 328.420 1.440 30 40 EDEB CCc1ccc([C@@H](C2=C(O)N[C@H](S)NC2=O)n2cccn2)cc1 223812627 YOZSKMIEDGJGCQ-BBRMVZONSA-N 330.413 1.737 30 40 EDEB N/C(=N/Cc1ccccc1OCCN1CCOCC1)N1CCCCC1 252494799 OFGFAVMDRQWPQJ-UHFFFAOYSA-N 346.475 1.698 30 40 EDEB Cc1nnnn1-c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 58776571 XUIKWWGWGIPEGT-UHFFFAOYSA-N 340.368 1.643 30 40 EDEB N#Cc1ccnc(N2CCN(C[C@H](O)c3ccc(F)cc3)CC2)c1 29448731 KKBDHHGGQMWLNL-KRWDZBQOSA-N 326.375 1.948 30 40 EDEB Cn1ncc2c(N3CCCN(c4ccccc4C#N)CC3)ncnc21 52189458 RIHCARKVHKKKFS-UHFFFAOYSA-N 333.399 1.952 30 40 EDEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCN([C@@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1 100964865 ZFLXSLATCBJNTA-DTUGTKKBSA-N 332.448 1.861 30 40 EDEB N#Cc1cccnc1NCCNC(=O)N1CCn2c1nc1ccccc12 58281861 JMPGHOSDIHYNAV-UHFFFAOYSA-N 347.382 1.945 30 40 EDEB C[C@@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)N1CCCCC1 69508503 NJWRJOGCISBFOX-LLVKDONJSA-N 339.392 1.377 30 40 EDEB CCCn1c(N/N=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 3903366 ONHBMDWKGQWUDY-LICLKQGHSA-N 326.360 1.279 30 40 EDEB biogenic COC(=O)c1cc(C#N)c(=O)n(CCCCCn2cc(C)cn2)c1 71186450 ZIIRDNZHTYPWSR-UHFFFAOYSA-N 328.372 1.882 30 40 EDEB Cc1n[nH]c([C@@H]2CN(C(=O)[C@H](C)Oc3cccc(C#N)c3)CCO2)n1 72299541 ICQKRVODLFSBJT-NHYWBVRUSA-N 341.371 1.352 30 40 EDEB CC(C)C[C@H](C(=O)NCC1CCN(CC#N)CC1)N1CCCCC1=O 88390142 LXZHDUNPUNGOAN-QGZVFWFLSA-N 348.491 1.765 30 40 EDEB C#CCN1CCC(C(=O)N[C@H]2CCN(CCCOCC)C[C@H]2C)CC1 79361203 YVUPXLNKIVYOQJ-MJGOQNOKSA-N 349.519 1.585 30 40 EDEB O=C(O)COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1 409340923 CFXXIXHPVWQIML-UHFFFAOYSA-N 339.307 1.448 30 40 EDEB CCOC(=O)/C(C(=O)Cc1ccccc1)=C(/C)NN1CCOCC1 255189575 QUSYBLAUPSWGEY-VKAVYKQESA-N 332.400 1.472 30 40 EDEB N#Cc1cccc(C(=O)NCCn2nnc3ccc(F)cc3c2=O)c1 253394090 ACWOCDSHJGJFDU-UHFFFAOYSA-N 337.314 1.232 30 40 EDEB Cc1ccc(S(=O)(=O)N2C[C@](C#N)(CO)N[C@@H]3CCCC[C@H]32)cc1 1772820911 JHWBFOQRAGOJTQ-BRWVUGGUSA-N 349.456 1.155 30 40 EDEB CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O 2556553 PNEJKEMEWVZHGX-JTQLQIEISA-N 328.365 1.677 30 40 EDEB in-vitro Cn1cccc(C(=O)N2CCC(Oc3ncccc3C#N)CC2)c1=O 96102844 QXHNZSPTYGFNSS-UHFFFAOYSA-N 338.367 1.336 30 40 EDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc([N+](=O)[O-])c1 285961 MAZPBJKEBXDCBO-CYBMUJFWSA-N 334.284 1.052 30 40 EDEB C=CCn1c(SCC(=O)NC)nc2sc3c(c2c1=O)CCC3 2637276 QEXKRUGCQAIZQX-UHFFFAOYSA-N 335.454 1.971 30 40 EDEB COc1ccc(-c2nc(CNC(=O)c3ccc(C#N)c(C)n3)n[nH]2)cc1 69894570 JSGGRCPCDPZMTC-UHFFFAOYSA-N 348.366 1.985 30 40 EDEB Cc1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)cc1 35183093 ULWARJDLZBZBKK-OQLLNIDSSA-N 335.341 1.921 30 40 EDEB COC(=O)N1CCC(CNC(=O)C(=O)Nc2ccccc2C#N)CC1 43941807 HDZOWDOAMBNDNY-UHFFFAOYSA-N 344.371 1.091 30 40 EDEB C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1 45673128 MEUACYDRISHUAQ-YMTOWFKASA-N 330.406 1.064 30 40 EDEB C=CCN1C[C@@H]2CN(Cc3cnn(C)c3)CCC[C@]2(C(=O)OCC)C1 96055972 BEXFKWLOSWBIFU-HKUYNNGSSA-N 346.475 1.683 30 40 EDEB COCc1cc(C#N)ccc1N1CCN([C@H]2CCNC(=O)CC2)CC1 603391492 QRSGAXCLSMPUPV-QGZVFWFLSA-N 342.443 1.495 30 40 EDEB C=CCN1CCN([C@H](CC(C)C)c2nnnn2C[C@@H]2CCCO2)CC1 19446827 PROXJPZZKURZLX-DLBZAZTESA-N 348.495 1.743 30 40 EDEB CN1C[C@@H](NS(=O)(=O)c2cccc(C#N)c2)CC[C@@H]1C(F)(F)F 583616456 WJGOZNPEYMETEW-WCQYABFASA-N 347.362 1.862 30 40 EDEB C=CCN1CCO[C@@H]2CN(C(=O)c3cc(C4CC4)on3)CC[C@@H]2C1 1565548502 DGLJBMWGJVBFHW-RHSMWYFYSA-N 331.416 1.901 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)cc1 35064 JVKUEVNPVKQXDK-INIZCTEOSA-N 346.383 1.009 30 40 EDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)c(OC)c1 18279342 PRCHFZRFFXGVHA-HNNXBMFYSA-N 335.356 1.635 30 40 EDEB biogenic Cc1ccoc1C(=O)[C@@H](C#N)C(=O)C1CCN(C(=O)N(C)C)CC1 100830719 CTEVCZUHZIJMRI-ZDUSSCGKSA-N 331.372 1.873 30 40 EDEB C[C@H](Oc1ccccc1C#N)C(=O)NCC(=O)NCc1ccco1 29776991 LIJMXOKUEONVGK-LBPRGKRZSA-N 327.340 1.351 30 40 EDEB C[C@@H](C(=O)NC1CCCC1)N1CCCN(c2ncccc2C#N)CC1 58166824 ISFIVMVVZWZZKL-HNNXBMFYSA-N 341.459 1.913 30 40 EDEB N#Cc1ccccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1 6566604 AQYAIUUBOLUDGW-UHFFFAOYSA-N 338.323 1.844 30 40 EDEB N#Cc1cccnc1NCCNC(=O)N1CCN2CCCC[C@H]2C1 96404200 SZNMXMLRKXYBAE-HNNXBMFYSA-N 328.420 1.245 30 40 EDEB O=S(=O)(NCC#CCOc1ccc2c(c1)OCO2)c1ccccc1 90730971 STTRUYGAXWRFRI-UHFFFAOYSA-N 345.376 1.776 30 40 EDEB C#CCNC(=O)CN1CCC[C@@H](CNC(=O)Nc2ccc(C)cc2)C1 69451722 FCQVDMZFBOAINV-INIZCTEOSA-N 342.443 1.578 30 40 EDEB N#Cc1cncc(S(=O)(=O)N2CCCC[C@H]2CCCC(=O)O)c1 594675565 UKJMHRORVMHUJV-ZDUSSCGKSA-N 337.401 1.751 30 40 EDEB C=CCN1C(=O)CCC12CCC(NC(=O)c1cc(OC)no1)CC2 2055819373 WAUJJTWSKVDOEU-UHFFFAOYSA-N 333.388 1.903 30 40 EDEB CC(C)CS(=O)(=O)OCCCCOS(=O)(=O)CC(C)C 1602739 DUMVVUFNUWWIPP-UHFFFAOYSA-N 330.468 1.771 30 40 EDEB Nn1cnnc1N/N=C/c1ccc(Br)c([N+](=O)[O-])c1 6828688 MYUUAKSXTGFAQR-UUILKARUSA-N 326.114 1.109 30 40 EDEB CCN1C(=O)C(=NNc2ccccc2[N+](=O)[O-])C(=O)N(CC)C1=O 103462169 YFATXYRYXAGIKA-UHFFFAOYSA-N 333.304 1.193 30 40 EDEB C[C@@H](C(=O)NCc1ccco1)N1CCN(c2cc(C#N)ccn2)CC1 47858326 GWULKHSCSQVDAR-AWEZNQCLSA-N 339.399 1.373 30 40 EDEB C=CCNC(=O)NC(=O)CN(C)Cc1ccccc1Br 57335947 QUCNBYOBFIQMFC-UHFFFAOYSA-N 340.221 1.893 30 40 EDEB C=CCN1C(=O)C(=O)N(CC(=O)c2c[nH]c3c(CC)cccc23)C1=O 5806657 DSQRLDBQIZAFDX-UHFFFAOYSA-N 339.351 1.890 30 40 EDEB C=C(C)COc1cccc(NC(=O)C(=O)N[C@@H]2CCN(C3CC3)C2)c1 71920345 KYILULMBYHCHIR-OAHLLOKOSA-N 343.427 1.933 30 40 EDEB C[C@@H](/C(N)=N/OCC(=O)NCCc1ccc(Cl)cc1)n1ccnc1 72286202 BCAWFHWTVLWLSC-LBPRGKRZSA-N 349.822 1.745 30 40 EDEB Cn1ncc2c(=O)c(C(=O)N[C@@H](C#N)c3ccc(F)cc3F)c[nH]c21 97080405 ASZOXSWTUYGNHD-ZDUSSCGKSA-N 343.293 1.534 30 40 EDEB C=CCN1C(=O)N/C(=C/c2cn(CC(=O)OC)c3ccccc23)C1=O 39556662 ZKUZKBUNUIXLFP-NTEUORMPSA-N 339.351 1.893 30 40 EDEB N#CCCN(Cc1cccnc1)C(=O)Cc1ccc(-n2cnnn2)cc1 79297848 HLMFWCHGWHWPSD-UHFFFAOYSA-N 347.382 1.542 30 40 EDEB Cc1cc(C(=O)N2CCC[C@@H](NC(=O)c3cc(C#N)ccn3)C2)on1 585087583 PDEPRKBIWOOQGV-CYBMUJFWSA-N 339.355 1.284 30 40 EDEB COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC(=O)O)c1 17991933 XUHCSDQHVWJCJW-OAHLLOKOSA-N 349.339 1.463 30 40 EDEB CCCn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4597000 HGMRRLHJXLXNEG-RGVLZGJSSA-N 340.387 1.669 30 40 EDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C1 225799170 SJMYALVTSMSAPI-LBPRGKRZSA-N 338.323 1.370 30 40 EDEB Cc1cc2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2c(C)n1 32922591 HRPHJSAGOLNLIS-OAHLLOKOSA-N 332.433 1.888 30 40 EDEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccc(Br)cc1 100150434 VANAUTFMOAMGLS-DHDCSXOGSA-N 340.206 1.679 30 40 EDEB C=CCNC(=O)[C@H](C#N)C(=O)[C@H]1CC(=O)N(c2ccccc2CC)C1 103504633 KJFOLRKKELISKL-LSDHHAIUSA-N 339.395 1.613 30 40 EDEB C=C(Br)CNC(=O)[C@@H]1CCCN(c2cnccn2)C1 49297742 MBQJPNFZYIVZLE-LLVKDONJSA-N 325.210 1.718 30 40 EDEB C=C(C)CN(CC)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 8753320 BYPFDVUAPDNVLG-LJQANCHMSA-N 341.411 1.805 30 40 EDEB CS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 7051003 WCUDSNCRWPIVPC-UHFFFAOYSA-N 336.394 1.763 30 40 EDEB C#CCN(CC1CC1)C(=O)c1cnn2cc(Br)cnc12 93244057 IDBZCVMNZDKRNE-UHFFFAOYSA-N 333.189 1.977 30 40 EDEB C#CCN1CCN(C(=O)C[C@@H](NC(C)=O)c2ccc(F)cc2F)CC1 96423725 ZDCULLUDHPLMNC-QGZVFWFLSA-N 349.381 1.310 30 40 EDEB C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1(C#N)CCN(C)CC1 72281851 ZBZOIMHHPLERLE-GFCCVEGCSA-N 348.834 1.562 30 40 EDEB CN1CCN(CCNC(=O)c2ccc(C#N)cn2)[C@H](c2ccccc2)C1 95393225 UYPNCMOAESJCLQ-IBGZPJMESA-N 349.438 1.672 30 40 EDEB CCCC/N=C(/NCCCOC)NCCc1cccc(C(=O)NC)c1 78993046 QYCJDPZHEZNBID-UHFFFAOYSA-N 348.491 1.961 30 40 EDEB C[C@H](CCO)CNC(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1 74166023 IDZYNCGMMTYUTP-HIFRSBDPSA-N 348.422 1.984 30 40 EDEB C=CCNC(=O)[C@H](C)NCc1nnc2n1CCC[C@@H]2C(F)(F)F 89478609 BCMPPOQGFNBJTQ-UWVGGRQHSA-N 331.342 1.498 30 40 EDEB N#Cc1ccc(N2CCC[C@H](NS(=O)(=O)c3ccccc3)C2)cn1 97227380 WQFJOSJCWRXKNR-HNNXBMFYSA-N 342.424 1.901 30 40 EDEB CC(C)n1cc([C@@]2(O)CCN(CCOc3ccc(C#N)cc3)C2)nn1 583618477 ZUDLZDLIXSOWEA-GOSISDBHSA-N 341.415 1.703 30 40 EDEB Cc1ccsc1CCC(=O)N(C)C1CN(c2nccnc2C#N)C1 1776007886 KBAIINGHEXXGCS-UHFFFAOYSA-N 341.440 1.998 30 40 EDEB Cn1cnc(N2CCC[C@H](COc3cc(C#N)ccn3)C2)cc1=O 1776007857 HZGIKOHBOGCHFM-AWEZNQCLSA-N 325.372 1.342 30 40 EDEB Cc1ccc(/C=N/Nc2nc(N(C)C)nc(N3CCOCC3)n2)cc1 4411870 FJQXOXLEXKHMEH-LDADJPATSA-N 341.419 1.529 30 40 EDEB COc1ccc(-c2ccc(/C=N/NC(=N)N[N+](=O)[O-])o2)c([N+](=O)[O-])c1 8853457 XNLZHAIQQMPLNI-VIZOYTHASA-N 348.275 1.503 30 40 EDEB O=C1C(Cl)=C(NCCCN2CCOCC2)C(=O)c2ccccc21 100112460 RPUHFSULFZXFBS-UHFFFAOYSA-N 334.803 1.828 30 40 EDEB COc1ccc([C@H]2[C@H](C)[C@]3(O)C[C@@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 1087501 LSFCELFCWAUWCH-KHXXDLOKSA-N 336.351 1.181 30 40 EDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1 8300606 YYWGTVLNPNAIHS-KCQAQPDRSA-N 338.860 1.962 30 40 EDEB biogenic,in-vitro N#Cc1ccc(F)c(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1 22846248 OCKFVNCRPKMSEI-HNNXBMFYSA-N 337.420 1.002 30 40 EDEB Cn1nccc1C1CCN(C[C@H](O)COc2ccc(C#N)cc2)CC1 58342767 SRKMLFVHTMUVEK-KRWDZBQOSA-N 340.427 1.911 30 40 EDEB CCS(=O)(=O)c1ccc(NCC(=O)N[C@@](C)(C#N)C(C)C)cc1 11039109 GRGFBGLZHJNJMO-INIZCTEOSA-N 337.445 1.947 30 40 EDEB O=c1cn[nH]c(N/N=C/c2ccccc2I)n1 3945141 JUFLOMNVXBOIPO-LFYBBSHMSA-N 341.112 1.216 30 40 EDEB C=CCNC(=O)NC(=O)COC(=O)CCC(=O)c1ccc(C)s1 5151069 ZBYXNUAURPPNNW-UHFFFAOYSA-N 338.385 1.574 30 40 EDEB Cn1cc(C(=O)/C=C/c2ccc(OCC(=O)O)c([N+](=O)[O-])c2)cn1 68042260 ZBYKUKXSQUVTNS-DUXPYHPUSA-N 331.284 1.688 30 40 EDEB CCN(CCC#N)CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O 60159910 OCGDLNQKYYAVGU-UHFFFAOYSA-N 332.404 1.861 30 40 EDEB O=C(C#Cc1ccccc1)N(CC(=O)N1CCCC1)C[C@H]1CCCO1 95430399 AZNDLMFGFWLQRY-GOSISDBHSA-N 340.423 1.668 30 40 EDEB C=CC/N=C(\NCc1ccc(S(N)(=O)=O)s1)NCC(C)C 73267819 BJJQAYHYSLNJPF-UHFFFAOYSA-N 330.479 1.273 30 40 EDEB CC/N=C(/NC[C@@H]1CN(C)CCN1C)N(C)Cc1ccc(OC)cc1 88725929 WKMUNMRQHHHTHJ-QGZVFWFLSA-N 347.507 1.338 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)CC 218356582 JMMWVSUJJWNVMQ-VNHYZAJKSA-N 325.361 1.799 30 40 EDEB N/C(=N/CCc1nccn1Cc1ccccc1)N1CCSCC1 225546198 KJTZTFXQPMMWHF-UHFFFAOYSA-N 329.473 1.837 30 40 EDEB CN(C)[C@@H]1CC[C@@H](NC(=O)N2CC(Oc3ccc(C#N)cc3)C2)C1 153688549 GBTSZKDVIMICKS-HUUCEWRRSA-N 328.416 1.814 30 40 EDEB COC(=O)/C=C1/SC(N/N=C/c2ccc(N(C)C)cc2)=NC1=O 13496534 JWDMCJVUPCYXNH-IGXSASHASA-N 332.385 1.362 30 40 EDEB CCCCc1nnc(/N=C(\O)CN(C)[C@H]2CCS(=O)(=O)C2)s1 32801935 GZQAKKGFPPBKJQ-JTQLQIEISA-N 346.478 1.588 30 40 EDEB CCOc1ccc([C@H]2[C@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)cc1 103010378 PJUKYEKWVRZSLQ-BMFZPTHFSA-N 326.356 1.520 30 40 EDEB COc1cccc(C(=O)NS(=O)(=O)Cc2ccccc2C#N)c1 42307228 NEAWKLKMYQBJGV-UHFFFAOYSA-N 330.365 1.827 30 40 EDEB COCCN(CCC#N)S(=O)(=O)c1ccc(Cl)c(C#N)c1 69737625 DAENUCRMPABVPS-UHFFFAOYSA-N 327.793 1.762 30 40 EDEB COc1ccc(C(=O)N[C@@H](/C(O)=N/S(C)(=O)=O)C(C)C)cc1 48479081 YXOMLACCXMDKAS-GFCCVEGCSA-N 328.390 1.366 30 40 EDEB CC(C)c1noc(CN2CCN(C(=O)C3(C#N)CCCC3)CC2)n1 71839652 RPZDYVKAFGBZLZ-UHFFFAOYSA-N 331.420 1.921 30 40 EDEB N#Cc1cccc(NC(=O)CSc2nnnn2C2CCOCC2)c1 71879384 PBZXWKPHECHYOW-UHFFFAOYSA-N 344.400 1.627 30 40 EDEB Cc1nc(C)n(C[C@@H]2CN(CCOc3ccc(C#N)cc3)CCO2)n1 72253411 MHHAOCRJTTUYIC-SFHVURJKSA-N 341.415 1.546 30 40 EDEB CC(=O)N1CCN([C@H]2CN(Cc3cccc(C#N)c3)C[C@H]2C)CC1 76055596 KUIYCKLSAFGIFE-BEFAXECRSA-N 326.444 1.543 30 40 EDEB O=C(NCC#CCN1CCOCC1)c1ccc(Br)cc1 75164843 ZFEIRFZTWFOJPY-UHFFFAOYSA-N 337.217 1.515 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(Cl)cc1 218318518 SIHQZITVUUPITA-OBJOEFQTSA-N 327.789 1.923 30 40 EDEB C=CCNC(=O)c1nc(COc2ccc3c(C)cc(=O)oc3c2)no1 32091576 ZPRBFAWMUZUGRO-UHFFFAOYSA-N 341.323 1.979 30 40 EDEB biogenic N#Cc1cccc(CN2CC[C@]3(CC(C(=O)NCC4CC4)=NO3)C2)c1 96225478 NZUWLMJEGBAFOZ-IBGZPJMESA-N 338.411 1.805 30 40 EDEB N=C(N)SCC1=C(CSC(=N)N)C(=O)c2ccccc2C1=O 255188292 JHQYORNVDHXACP-UHFFFAOYSA-N 334.426 1.616 30 40 EDEB N#Cc1ccc(CN2CC[C@H](N[C@H]3CCCn4nccc43)C2=O)cc1 595037617 AIEOWCFTUXPLAV-IRXDYDNUSA-N 335.411 1.980 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N(C)CC1CCN(CCO)CC1 69950963 MOFMKNRGUIPERH-YJBOKZPZSA-N 338.496 1.065 30 40 EDEB C=C[C@]1(C)C=C2C(=O)C3=C4[C@](C)(CCC[C@]4(C)[C@]2(O)[C@@H](O)C1)[C@@H](O)O3 514287755 DVIBNAPGGXYIPD-JCWWSPSLSA-N 346.423 1.983 30 40 EDEB biogenic,in-vitro CNC(=O)[C@H](C#N)C(=O)c1ccc(CNC(=O)C2CCCC2)cc1 100779463 VEURVIPHTORSFE-OAHLLOKOSA-N 327.384 1.561 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1[nH]nc(-c2ccccc2)c1Br 101036843 RMAPAGPPUMOPPQ-VIFPVBQESA-N 347.172 1.908 30 40 EDEB N#Cc1ccc(N2CCCN(C(=O)NC[C@H]3CCOC3)CC2)cc1 47068023 FJVHENHNKABCHV-MRXNPFEDSA-N 328.416 1.816 30 40 EDEB C=CCN(Cc1cc(=O)n(C)c(=O)n1C)[C@@H]1CCc2ccccc21 48286215 OKYMDWGIOQVUCK-QGZVFWFLSA-N 325.412 1.760 30 40 EDEB Cc1noc(C)c1C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 48302031 RRPMFDXZDZSFDZ-UHFFFAOYSA-N 341.371 1.991 30 40 EDEB N#Cc1ccc(NC[C@H]2CCN(CC(=O)Nc3nccs3)C2)nc1 65477995 MJRKSRJVQJSEJV-CYBMUJFWSA-N 342.428 1.782 30 40 EDEB CCCC[C@H](ON=C(C)C)C(=O)NCCCN1C(=O)CCC1=O 95468850 AGYYBUWOJALLFH-ZDUSSCGKSA-N 325.409 1.613 30 40 EDEB C/N=C(\NCc1ncccc1C)NC[C@H]1COc2ccccc2O1 95963984 AYBIPJVNNQHWLK-AWEZNQCLSA-N 326.400 1.895 30 40 EDEB N#Cc1ccc(O[C@H]2CCN(C(=O)c3cncnc3C3CC3)C2)nc1 556671944 SCYQGBIJACBUSU-AWEZNQCLSA-N 335.367 1.914 30 40 EDEB C#CCN(C)Cc1nc(C2(O)CCN(C(=O)C3CCC3)CC2)cs1 225471304 JWCUTRJIHRTUBX-UHFFFAOYSA-N 347.484 1.818 30 40 EDEB biogenic,in-vitro Cc1cc(C#N)cc(NCC[C@@](O)(c2nccn2C)C(F)(F)F)n1 330031744 CPLNOIQCXAHGGN-CQSZACIVSA-N 339.321 2.247 30 40 EDEB C[C@H]1CN(C(=O)COC(=O)COc2ccc(C#N)cc2)C[C@H](C)O1 5990818 NAGAJOWXAIGQCC-STQMWFEESA-N 332.356 1.116 30 40 EDEB CN1/C(=N/C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 13570428 HRDPHEXGKWOWPS-JJLJGCLUSA-N 338.454 1.346 30 40 EDEB Cc1cc(NC(=O)Cn2cnc(C#N)n2)n(-c2ccc(F)cc2)n1 13007304 IBWXHGYBVWNVCU-UHFFFAOYSA-N 325.307 1.422 30 40 EDEB Cn1cnc2c(N3C[C@@H]4CN(c5ccc(C#N)nc5)C[C@H]4C3)ncnc21 1888900803 HACVJNSUFBFWGU-STQMWFEESA-N 346.398 1.203 30 40 EDEB C[C@](O)(CNC(=O)C(=O)Nc1ccccc1C#N)Cc1ccco1 206620482 RSYOYKIHOLFWPG-QGZVFWFLSA-N 327.340 1.200 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1nn(-c2ccc(C)cc2F)c2c1CCC2 101009720 POBRMEPZLXDUHK-LBPRGKRZSA-N 340.358 1.877 30 40 EDEB COc1ccccc1CC(=O)NS(=O)(=O)c1ccc(C#N)cc1 42303254 TWQVDFYBBNNDLA-UHFFFAOYSA-N 330.365 1.614 30 40 EDEB Cc1ccc(S(=O)(=O)OC2C[C@H]3CC[C@H](C2)S3(=O)=O)cc1 100968825 JEZRJXMJICDNBJ-ZIAGYGMSSA-N 330.427 1.809 30 40 EDEB N#Cc1ccc(OCCSc2nnnn2C[C@@H]2CCCO2)cc1 12738098 DVUQMWFLEYRTNG-AWEZNQCLSA-N 331.401 1.895 30 40 EDEB C[C@]1(C2CC2)NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O 24089657 HKQQVDKEBWEWPY-KBXCAEBGSA-N 343.383 1.213 30 40 EDEB CC[C@@H](OC)/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2 68721719 YAWMHNDMCGJLLA-LLVKDONJSA-N 329.374 1.918 30 40 EDEB C=CCc1c(O)nc(SCC(=O)Nc2cccc(OC)c2)[nH]c1=O 19814941 JNJWTKOWNYNNNC-UHFFFAOYSA-N 347.396 1.943 30 40 EDEB N#Cc1cccnc1NCCOC(=O)c1cccc(-n2cnnn2)c1 72275619 CBQGXRZPVZUXKB-UHFFFAOYSA-N 335.327 1.198 30 40 EDEB Cc1cccc([N+](=O)[O-])c1NC(=O)Cn1ccc(C)c(C#N)c1=O 97094734 NANYAGXINKMMTA-UHFFFAOYSA-N 326.312 1.884 30 40 EDEB CC/N=C(/NCc1ncc(C)s1)N[C@@H]1CCN(C(=O)C(C)C)C1 97022007 JNHOHLPVTMDGRZ-CYBMUJFWSA-N 337.493 1.764 30 40 EDEB CCOCCC/N=C(/NCCOC)NCc1ccc(O)c(OC)c1 75583054 RRRAPXGSVUKZLS-UHFFFAOYSA-N 339.436 1.509 30 40 EDEB C#CCOc1ccc(F)cc1NC(=O)N[C@H](C)CN1CCN(C)CC1 76070654 NXOYEVLUCGNYCP-CQSZACIVSA-N 348.422 1.595 30 40 EDEB COCCCN/C(=N/[C@H](C)c1cccs1)NCCS(C)(=O)=O 95948125 GMWDEVJMCKWKPP-GFCCVEGCSA-N 347.506 1.425 30 40 EDEB CC1=NN(c2ccccc2)C(=O)/C1=N/N=C1/C=CC([N+](=O)[O-])=CC1=O 31474933 RYVJXSJFOIWOET-CIPKVAARSA-N 337.295 1.506 30 40 EDEB C=CCN(C(=O)Cc1ccccc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1 44979931 WPBCDMCQJHEMJR-ZDUSSCGKSA-N 338.385 1.339 30 40 EDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)Cc2noc3ccccc23)C1 225798457 KBCCHISXWVURTB-LBPRGKRZSA-N 349.350 1.712 30 40 EDEB COc1nn(C)cc1C(=O)N1CCC(Oc2ncccc2C#N)CC1 96119283 PEGNTNOQAPEWCF-UHFFFAOYSA-N 341.371 1.379 30 40 EDEB COc1cc(C#N)ccc1S(=O)(=O)NCCc1nc(C)cc(C)n1 1616022247 JZISJLXCNPUAHU-UHFFFAOYSA-N 346.412 1.495 30 40 EDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 5516610 NMZQHZOPHZNZCX-UWLOGMJLSA-N 342.417 1.837 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccccc1Cl 15080858 GAFPGLXRSRYASC-CQSZACIVSA-N 338.791 1.206 30 40 EDEB CCOC(=O)C1CCN(CC(=O)[C@H](C#N)c2nc(C)cs2)CC1 40468809 YYFRNYGOYNEREY-ZDUSSCGKSA-N 335.429 1.903 30 40 EDEB COc1ccc(/C(N)=N/OCC(=O)N2CCc3ccccc3C2)cc1 54229860 KBKQJYUZERMPFW-UHFFFAOYSA-N 339.395 1.917 30 40 EDEB N#Cc1cccnc1N1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC1 23702343 WKXRVGQQCXAONU-UHFFFAOYSA-N 326.316 1.152 30 40 EDEB CS(=O)(=O)NC[C@H]1CCCCN1C(=O)/C=C/c1cccc(C#N)c1 24687933 AUSBUAVPRZHTLQ-ROJDOSBLSA-N 347.440 1.502 30 40 EDEB CCc1nnc2n1CCN(C(=O)[C@@H](C)Oc1ccc(C#N)cc1)C2 69436970 IVEWQDOIGGPCAA-GFCCVEGCSA-N 325.372 1.522 30 40 EDEB C#CCN(Cc1cn(C)nc1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 97230867 NXYMHMCQQLIAKN-QGZVFWFLSA-N 343.452 1.709 30 40 EDEB C#CCNC(=O)CNC(=O)c1cccc(COc2cccc(F)c2)c1 72571793 VFZXLKJAXYIWOS-UHFFFAOYSA-N 340.354 1.884 30 40 EDEB CC(=O)NCCN/C(=N\[C@H](C)[C@H]1CCCO1)NCCCOC(C)C 95397068 UKEUYEPKTIDKTM-GDBMZVCRSA-N 342.484 1.040 30 40 EDEB CN(C)C(=O)CN1CCC[C@]2(CCN(c3ccc(C#N)cn3)C2)C1 96215359 JMEPWYGIWWHDIN-SFHVURJKSA-N 327.432 1.334 30 40 EDEB CN(C)C(=O)CN/C(=N/C1CCCCC1)N1CC[C@@H](N2CCCC2)C1 97377137 RKYFWKUVBQTXPX-QGZVFWFLSA-N 349.523 1.523 30 40 EDEB C=C1CCN(c2cccc(S(=O)(=O)NCCCCOC)n2)CC1 1615046266 NMEGMUYJUPEORH-UHFFFAOYSA-N 339.461 1.943 30 40 EDEB CCc1nnc(CN2CCN(c3oc(C4CC4)nc3C#N)CC2)o1 29227636 LHSYAOMSURBNCA-UHFFFAOYSA-N 328.376 1.691 30 40 EDEB C=C1C/C(=C/C)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@@H]23 488393 FCEVNJIUIMLVML-PQLIFJCUSA-N 333.384 1.113 30 40 EDEB O=C(O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101021583 OIMPMNXEOHWMBG-ATDGZAGOSA-N 340.335 1.291 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1[nH]nc(-c2ccccc2)c1Br 101036844 RMAPAGPPUMOPPQ-SECBINFHSA-N 347.172 1.908 30 40 EDEB C=CCOc1ccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1OCC 55154916 YSMLKSHHRRRHNF-OLZOCXBDSA-N 335.356 1.310 30 40 EDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2F)C1=O 58300425 WYGAVOJQBQSSJN-SFHVURJKSA-N 345.374 1.793 30 40 EDEB CCOC(=O)/C=C1\S/C(=N/N=C/c2cccc(O)c2O)NC1=O 4461025 WSSNEXFBABJGLV-GLAPMDOXSA-N 335.341 1.098 30 40 EDEB COc1ccc([C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)C(C)C)cc1 14185455 NZVRWIXUVCAXCE-OAHLLOKOSA-N 342.399 1.773 30 40 EDEB CCn1cc(NC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)ccc1=O 66240863 HQUCCOPXZPBXKE-UHFFFAOYSA-N 348.366 1.760 30 40 EDEB N#Cc1cnc(SCC(=O)NCCOc2ccccc2)nc1N 7462138 QWKRMSFBYGYXJD-UHFFFAOYSA-N 329.385 1.218 30 40 EDEB CS(=O)(=O)N1CCC[C@H](C(=O)[C@@H](C#N)c2nc3ccccc3o2)C1 71803560 KWKCUQXAAGKXQS-NWDGAFQWSA-N 347.396 1.676 30 40 EDEB CN(C[C@H](O)CN1CCOCC1)c1ccc(C(F)(F)F)c(C#N)c1 95944339 BHFYMTYVOWDDOR-AWEZNQCLSA-N 343.349 1.706 30 40 EDEB O=C(CC/C(O)=N/c1ncn[nH]1)N1CCN(c2ccc(F)cc2)CC1 95473754 MMWZVUBGVIBKCB-UHFFFAOYSA-N 346.366 1.661 30 40 EDEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N(CC(=O)O)C1CCOCC1 583650526 BWUUNIBCCDMHOW-GFCCVEGCSA-N 332.356 1.418 30 40 EDEB N#Cc1ccc(N2CC[C@](O)(Cn3ccnn3)C2)cc1C(F)(F)F 585789090 VHYQMLMWQYSSAW-CQSZACIVSA-N 337.305 1.810 30 40 EDEB Cc1cc(N(C)C)ccc1NC(=O)C(=O)NC1CCN(CC#N)CC1 69777984 WJAKPAHPWPVWSH-UHFFFAOYSA-N 343.431 1.104 30 40 EDEB COC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCC#N)nc2c1 12974741 GSTGCUGNKCURNN-SECBINFHSA-N 333.369 1.180 30 40 EDEB CCOC(=O)CC(CC(=O)OCC)=NNc1ncccc1[N+](=O)[O-] 16682776 WFQZJCMKCOPCQJ-UHFFFAOYSA-N 338.320 1.664 30 40 EDEB CCCc1nnsc1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225800699 QHCJCIJQGIFSNS-JTQLQIEISA-N 344.400 1.446 30 40 EDEB CSCC[C@@H](O)CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N 1775967126 GRACIAPEJCGDGS-LLVKDONJSA-N 341.820 1.380 30 40 EDEB C=CCc1ccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c(OC)c1 21333975 MKTKWOJMUHMMTJ-CYBMUJFWSA-N 339.413 1.106 30 40 EDEB Cc1ccccc1N1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@H]21 101312074 IAVVNUNBOWENTN-BLCHQYFCSA-N 349.437 1.510 30 40 EDEB N/C(CN1CCCCCC1)=N\OCC(=O)NCCc1cccs1 69460782 SILCDWRLWWXQTL-UHFFFAOYSA-N 338.477 1.572 30 40 EDEB C[C@H](C#N)CN(C)C(=O)NCc1ccc(N2CCCN(C)CC2)nc1 65604623 KUHQHOJMIRBONA-OAHLLOKOSA-N 344.463 1.525 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(Cc2ncc(-c3cccs3)o2)c1=O 67429307 YZZDDVIBMPDHKS-UHFFFAOYSA-N 340.364 1.981 30 40 EDEB Cc1ccc2c(C)nc(N=C3NCN(C(C)(C)CO)CN3)nc2c1 20634179 FLXGDAVSPIZDJB-UHFFFAOYSA-N 328.420 1.415 30 40 EDEB N#Cc1ccc(NCC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)cc1 61637125 MSDICJPFZNDONS-CYBMUJFWSA-N 326.322 1.723 30 40 EDEB C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)c1cc(C(=O)O)sc1C 570847371 CTHPAUBHGSDGJP-UWVGGRQHSA-N 331.415 1.624 30 40 EDEB C=CCNC(=O)[C@@H]1CCC(=O)N(CCOC)[C@H]1c1ccccc1OC 257258657 KUYPALPOUYNFAA-QAPCUYQASA-N 346.427 1.924 30 40 EDEB C=CCN1CC[C@@H](N(C)S(=O)(=O)c2cc(F)c(C)cc2F)C1=O 281699000 ZPDPMSWRLPHRBQ-CYBMUJFWSA-N 344.383 1.681 30 40 EDEB N#Cc1ccccc1OC[C@@H](O)CN[C@H](CO)c1c(F)cccc1F 599357891 XVEWYJVCKPOHLY-XJKSGUPXSA-N 348.349 1.899 30 40 EDEB CC1CCC(NS(=O)(=O)CC(=O)NCc2cccc(C#N)c2)CC1 69632410 PTPAFYDNVWADNT-UHFFFAOYSA-N 349.456 1.673 30 40 EDEB C/N=C(\NCCc1c(F)cccc1F)NCCN1CCOCC1 95350921 USNIVVDDJSCHJY-UHFFFAOYSA-N 326.391 1.005 30 40 EDEB COC(CNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)OC 169809927 FQLNWUNLGCBRLM-UHFFFAOYSA-N 335.209 1.335 30 40 EDEB CCOc1ccc([C@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 5017837 BJIJMXKYKCHKOY-IXDOHACOSA-O 336.371 1.494 30 40 EDEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3521244 UZLIMIQGWVNJLL-NSHDSACASA-N 345.380 1.612 30 40 EDEB C=CCN1CC[C@]2(CN(C(=O)c3ccncc3OC)C[C@H]2C)C1=O 1614933668 FPLFTMNGICSGHF-FZKQIMNGSA-N 329.400 1.587 30 40 EDEB COc1ccc(C2=NO[C@@H]3[C@@H]4CO[C@H](O4)/C(=N\NC(C)=S)[C@@H]23)cc1 100224023 WKUKFHWOJANEEF-UKKMXRONSA-N 347.396 1.462 30 40 EDEB N#CCOc1coc(CN2CCN(c3ccccc3)CC2)cc1=O 56949896 ACXLONXGKMCKHC-UHFFFAOYSA-N 325.368 1.864 30 40 EDEB 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1.971 30 40 EDEB CCn1ccnc1CN1CCN(CCOc2cccc(C#N)c2)CC1 69416155 MAHPSWUDXFWZQD-UHFFFAOYSA-N 339.443 1.971 30 40 EDEB C#CCCN1CCN(C(=O)[C@H](C)NC(=O)c2ccccc2Cl)CC1 65523006 WLBVQDXVVDILPJ-AWEZNQCLSA-N 347.846 1.626 30 40 EDEB Cc1nnc2n1CCN(C(=O)[C@H](Oc1ccccc1C#N)C(C)C)C2 69534250 YNAVARXYNJWELO-QGZVFWFLSA-N 339.399 1.904 30 40 EDEB C/N=C(/NCC1=COCCO1)N[C@@H]1CCCN(Cc2ccccc2)C1 97014192 VNRDIQDDWGDCRK-QGZVFWFLSA-N 344.459 1.704 30 40 EDEB Cc1nsc(N2CCN(c3ncc([N+](=O)[O-])cc3C#N)CC2)n1 84286881 FVRUMQSMTYBNTN-UHFFFAOYSA-N 331.361 1.348 30 40 EDEB CC[C@@H]1CN(C(=O)COc2cccc(C#N)c2)C[C@@H]1N1CCOCC1 84735871 ARNMNTFVYKIANT-AEFFLSMTSA-N 343.427 1.506 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C[C@@H](O)[C@@H]2CCCO2)CC1 79076607 OXDVMTSAUGJMRX-SJORKVTESA-N 346.387 1.128 30 40 EDEB C/N=C(/NCCNC(=O)C1CC1)NC[C@H](c1ccco1)N1CCCC1 96404104 OELISXWFKVFYPO-OAHLLOKOSA-N 347.463 1.108 30 40 EDEB Cn1c(N2C[C@@H]3CN(c4nccc(C#N)n4)C[C@H]3C2)nc2ccccc21 1888881899 KZAYVDZBBYIHLM-KBPBESRZSA-N 345.410 1.808 30 40 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CCCCn1c(=O)[nH]c(O)c(C(=O)/C=C/c2ccc(OC)cc2)c1=O 9332120 KLKPOVBAZHIGSD-JXMROGBWSA-N 344.367 1.947 30 40 EDEB Cc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCOC[C@H]1C#N 95978720 HXQBNCBGYWBLFE-LLVKDONJSA-N 330.310 1.356 30 40 EDEB N#Cc1cc2c([nH]c1=O)CCN(C(=O)Cc1noc3ccccc13)C2 225682871 MLIKZFRGBCQDBA-UHFFFAOYSA-N 334.335 1.515 30 40 EDEB CCc1nn(C)cc1CNC(=O)N1CC(Oc2ccc(C#N)cc2)C1 96503106 ZNPXDPFKMQPMHR-UHFFFAOYSA-N 339.399 1.827 30 40 EDEB CCN(CCN/C(=N/C)NCc1nncn1C)c1cccc(C)c1 95397087 LGXVAWSXLZKBQC-UHFFFAOYSA-N 329.452 1.315 30 40 EDEB Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(=O)N(C)CCN(C)C 201297930 AHZOENHQDCBTOP-UHFFFAOYSA-N 347.268 1.323 30 40 EDEB C[C@H](NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@H]1CCCO1 40509150 ZMDNAVHCSBILQQ-XJKSGUPXSA-N 328.416 1.853 30 40 EDEB COCc1ccc(C(=O)NS(=O)(=O)Cc2ccccc2C#N)cc1 42306130 MCDNZBAUIOFIGZ-UHFFFAOYSA-N 344.392 1.964 30 40 EDEB N#Cc1c(N2CCCC2)nn2c(=O)c(NC(=O)c3ccccc3)c[nH]c12 10025143 LLSRUTLBJDVTAH-UHFFFAOYSA-N 348.366 1.747 30 40 EDEB CC(=O)N1CCN(C/C(N)=N/OCc2c(F)cccc2Cl)CC1 69975184 ZSMAAWGJABQSPI-UHFFFAOYSA-N 342.802 1.432 30 40 EDEB C[C@H]1COCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N 96415028 XRUGJXSSLCKKJY-VIFPVBQESA-N 334.319 1.986 30 40 EDEB Cc1ccn(CC(=O)N2CCC[C@@H](C(F)(F)F)C2)c(=O)c1C#N 97094708 LSWHHHBZHLUXSC-LLVKDONJSA-N 327.306 1.829 30 40 EDEB N#Cc1ccc(S(=O)(=O)Nc2cnn(-c3ccccc3)n2)cc1 95454514 RKRDMXVEZKLQPG-UHFFFAOYSA-N 325.353 1.940 30 40 EDEB CCc1nnc(N/N=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)n1N 408720396 MZZSCKCCBNLHHM-PJQLUOCWSA-N 344.162 2.215 30 40 EDEB C=CCN1CC2(CCN(Cc3ccc4c(c3)OCO4)CC2)OCC1=O 96201370 YMCVMOXUTARPJU-UHFFFAOYSA-N 344.411 1.795 30 40 EDEB COc1cccc(CCCn2c(=O)c(C#N)cn(C3CC3)c2=O)c1 96422214 ZRXMQHZJMJVKFS-UHFFFAOYSA-N 325.368 1.858 30 40 EDEB COCCN(CCC#N)S(=O)(=O)N1CCc2ccccc2[C@H]1C 282818299 ZSVVSTLHSRCXET-CQSZACIVSA-N 337.445 1.713 30 40 EDEB CCOCCN1CCN(CC(=O)NC2(C#N)CCCC2)C[C@H]1CC 70021826 YSUUQIUZYBLHHS-MRXNPFEDSA-N 336.480 1.372 30 40 EDEB CC[C@@H]1CCCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1 30145396 DHTFDYRXLDVMBZ-OAHLLOKOSA-N 345.447 1.625 30 40 EDEB CCc1nc2n(n1)C[C@@H](NCC(=O)Nc1oc(C)c(C)c1C#N)CC2 69661114 LNLIHGJXNZHFFG-LBPRGKRZSA-N 342.403 1.465 30 40 EDEB CC(=O)Nc1ccc(/C=N/N=C/c2c[n+]([O-])c3ccccc3[n+]2[O-])cc1 102317707 XQYDCJBRCCFKJY-ROUMAOROSA-N 349.350 1.518 30 40 EDEB C=CCn1c(SCC(=O)N[C@H](C)C2CC2)nc2ncccc2c1=O 8749218 VQUZEAPPPGIHCY-LLVKDONJSA-N 344.440 1.984 30 40 EDEB C=CCCO[C@H](C)C(=O)NC[C@H](CC)NC(=O)[C@@H](C)OCCC=C 65606304 HXCCHPNLJKCOIZ-OAGGEKHMSA-N 340.464 1.960 30 40 EDEB COc1ccc(CCNC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1 4731429 KRRSPTKHCFBTPX-CQSZACIVSA-N 342.395 1.497 30 40 EDEB C[C@@H](NC(=O)C1CCC1)/C(O)=N/S(=O)(=O)c1ccc(F)cc1F 66229737 HDYVYIDFDBZTGP-MRVPVSSYSA-N 346.355 1.915 30 40 EDEB C=CCNS(=O)(=O)Cc1ccc(NC(=O)c2cc(C)no2)cc1 69520694 UNFHXOCREMZRTI-UHFFFAOYSA-N 335.385 1.841 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cn2ccccc2n1 72274750 WJXCGOBJCBYEOH-UHFFFAOYSA-N 349.394 1.760 30 40 EDEB CN(CC(=O)N1CCN(c2cc(C#N)ccn2)CC1)Cc1ccccc1 71830644 LYHAVVFQSSKAGS-UHFFFAOYSA-N 349.438 1.734 30 40 EDEB COC(=O)c1cn(C2CCN(Cc3ccccc3C#N)CC2)nn1 97135266 VCPVVRVPAQCARO-UHFFFAOYSA-N 325.372 1.773 30 40 EDEB COc1ccc2c(C)c(CC(=O)ON3C(=O)CCC3=O)c(=O)oc2c1 97957238 UDQXOLKCZDDEFW-UHFFFAOYSA-N 345.307 1.260 30 40 EDEB C[C@H](Oc1ccc(F)c(F)c1)/C(O)=N/S(=O)(=O)c1cnn(C)c1 68722050 GQWYCWWFHMHXDS-QMMMGPOBSA-N 345.327 1.811 30 40 EDEB COc1cc(Br)c(F)cc1S(=O)(=O)N(C)CC#N 95939310 HJZSPVKHPDVBEV-UHFFFAOYSA-N 337.170 1.741 30 40 EDEB COc1cccc(C2=NN(C(=O)CC#N)[C@](O)(C(F)(F)F)C2)c1 5008175 XVABONVFEFJGLI-CYBMUJFWSA-N 327.262 1.796 30 40 EDEB C=C(C)Cn1c(N2CCC[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 808472 CJYJOGMVJZKOMV-GFCCVEGCSA-N 331.420 1.246 30 40 EDEB CCCn1c(C)cc(C(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)c1C 10852303 QIFOQCXSQPABHI-UHFFFAOYSA-N 342.399 1.613 30 40 EDEB C=C(C)Cn1c(N2C[C@@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 2430952 CBURMPMZEBWWIK-STQMWFEESA-N 345.447 1.492 30 40 EDEB N#Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cn2)cc1 69589143 OQRXQNYAVHSRGQ-UHFFFAOYSA-N 344.396 1.591 30 40 EDEB COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCO)cc1OC 3984464 OBNOKSXNVHPTQN-OAHLLOKOSA-N 335.356 1.371 30 40 EDEB biogenic C#CCN1CCC(C(=O)NC[C@@H](C)Oc2ccc(OC)cc2)CC1 80966343 NGAFNJCVMMXYBT-OAHLLOKOSA-N 330.428 1.924 30 40 EDEB Cc1ccn(Cc2ccc(S(=O)(=O)N3CCCC3)o2)c(=O)c1C#N 97141200 BBRMGVVMCQUVGS-UHFFFAOYSA-N 347.396 1.454 30 40 EDEB C#CCOc1ccccc1CN1CCC[C@H](C(=O)N2CCOCC2)C1 95982411 JSSLPVJCRUJVRT-SFHVURJKSA-N 342.439 1.769 30 40 EDEB Cc1ccc(S(=O)(=O)/N=C(\O)[C@@H]2CC(=O)N(C3CC3)C2)s1 79731174 SUTGGMOATNGUSH-SECBINFHSA-N 328.415 1.713 30 40 EDEB NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(O)c(O)c1 49548376 LJPWSGQASOTDAD-OAHLLOKOSA-N 340.339 1.415 30 40 EDEB C=CCNC(=S)Nc1nc(OC)cc(Sc2ncccn2)n1 225923738 GKBNZQSUOVEFTO-UHFFFAOYSA-N 334.430 1.899 30 40 EDEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1 226694145 YQOIWXXWIRRNJQ-LLJGCZOYSA-N 341.323 1.832 30 40 EDEB N#Cc1ccc(N2CCN(C(=O)c3ccc(C(=O)O)cn3)CC2)cn1 1594621682 OHTMDTDJFUXGFS-UHFFFAOYSA-N 337.339 1.009 30 40 EDEB N#Cc1ccc(N2CCN(c3ccc4nnc(C5CC5)n4n3)CC2)nc1 95394338 PRMCXYUPVBYDDU-UHFFFAOYSA-N 346.398 1.595 30 40 EDEB C[C@@H]1CC[C@H](NC(=O)NCc2ccc(C#N)c(F)c2)CS1(=O)=O 596619451 TYZIKSXGFGCRDV-MFKMUULPSA-N 339.392 1.462 30 40 EDEB CN(C(=O)CCc1ccc(C#N)cc1)[C@H](CC(N)=O)C(F)(F)F 1615549211 GWFILNPZSPILKH-GFCCVEGCSA-N 327.306 1.756 30 40 EDEB COc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(C)n2)c1O 5003247 VYWLSQZZPXSDBM-WOJGMQOQSA-N 343.387 1.782 30 40 EDEB COCc1cc(C(=O)N2CC[C@H](Nc3nc(C)cc(C#N)n3)C2)no1 1059085501 ARIQWOOGGUXDFU-NSHDSACASA-N 342.359 1.118 30 40 EDEB C[C@H](OC(=O)Cn1nnc2ccccc21)C(=O)Nc1ccccc1C#N 57645886 GXFUGLIMLHEBNJ-LBPRGKRZSA-N 349.350 1.873 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)c2ccc(F)cc2)CC1 91540828 VPCXPOQTIZHPKC-QGZVFWFLSA-N 332.423 1.954 30 40 EDEB COc1ccc(C[C@H]2CCCN2CCC(=O)N(CC#N)CC#N)cc1 65608145 WXSQJWWWQMWUSX-QGZVFWFLSA-N 340.427 1.968 30 40 EDEB C[C@@H](O/N=C/c1ccc(Cl)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 15370160 VFKVTEJPGCWIEW-FKFOHENYSA-N 344.820 1.382 30 40 EDEB CCc1cnc(N2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)s1 96441503 KXLTYISKYDNFLT-KRWDZBQOSA-N 347.488 1.636 30 40 EDEB O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1C=Nc1ccncc1 408528846 XAPPSZRZQHVRJR-LLVKDONJSA-N 326.287 1.822 30 40 EDEB CN/C(=N\Cc1cnc(N2CCOCC2)c(F)c1)NCc1ccco1 184845411 FSHGMFJVPOAZNL-UHFFFAOYSA-N 347.394 1.516 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1 226694138 YQOIWXXWIRRNJQ-WUVCPXSUSA-N 341.323 1.832 30 40 EDEB CCCCNc1cc(C#N)ccc1S(=O)(=O)NCC1(O)CCC1 1615050789 JQANVZTUMJZILP-UHFFFAOYSA-N 337.445 1.964 30 40 EDEB CCn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 3903410 LSRPMNWNNUJAQZ-CAOOACKPSA-N 346.778 1.543 30 40 EDEB biogenic,in-vitro Cc1cnn(C[C@H]2CN(CCOc3cccc(C#N)c3)CCO2)c1 69451653 OFKSTVYYAGHOOE-GOSISDBHSA-N 326.400 1.843 30 40 EDEB C=CCN1C(=O)[C@](O)(c2c(C)nn(CCC#N)c2N)c2ccccc21 6848499 NVSKRGJZEPGQJV-GOSISDBHSA-N 337.383 1.456 30 40 EDEB N/C(=N\C(=O)c1cc([N+](=O)[O-])ccc1N)Nc1nc2ccccc2o1 6898976 IGGQHCJDKXZEGR-UHFFFAOYSA-N 340.299 1.885 30 40 EDEB Nn1cnnc1N/N=C\c1ccc(I)cc1 33655687 XWFWINURXYIZBL-XGICHPGQSA-N 328.117 1.043 30 40 EDEB C=C[C@H](C)NC(=O)N1CCN(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1 128271951 VCYZFAJCWKSBSB-XHSDSOJGSA-N 336.480 1.393 30 40 EDEB O=C(C/N=C(/O)N1CCc2ccccc2C1)N1CCc2ccncc21 329270700 HQYJMAMVCRQALO-UHFFFAOYSA-N 336.395 1.943 30 40 EDEB O=C(C#Cc1ccccc1)NCCCN1C(=O)COc2ccccc21 81836667 HDZFQHXEBAMPAL-UHFFFAOYSA-N 334.375 1.970 30 40 EDEB CN(C1CN(c2ccccn2)C1)S(=O)(=O)c1ccc(C#N)cc1 1888870053 FNRZMGZUPPYQAP-UHFFFAOYSA-N 328.397 1.463 30 40 EDEB COc1ccnc(N2CCN(C(=O)Nc3cccc(C#N)c3)CC2)n1 40556394 TUCUJYQCWMVBNY-UHFFFAOYSA-N 338.371 1.711 30 40 EDEB C#CCNC(=O)CNC(=O)Nc1ccc(C(=O)NC2CC2)c(Cl)c1 51615963 QXBCADZKZDWJIR-UHFFFAOYSA-N 348.790 1.103 30 40 EDEB Cc1c(C(=O)N2CCN([C@@H](C#N)C3CCCCC3)CC2)cnn1C 57234950 JJLFYJGYQZWJCH-KRWDZBQOSA-N 329.448 1.959 30 40 EDEB Cc1nn(Cc2cc(=O)oc3c(C)c(O)ccc23)c(=O)c(C#N)c1C 58289841 YERJKGHNURHJAY-UHFFFAOYSA-N 337.335 1.901 30 40 EDEB CC[C@@H](C#N)S(=O)(=O)N1CCCN(Cc2cscn2)CC1 89941818 CGTFSGONQACESS-ZDUSSCGKSA-N 328.463 1.283 30 40 EDEB CCCCS(=O)(=O)/N=C(\O)c1ccc(C)c(S(C)(=O)=O)c1 48556028 WGDUROQRPLQBKZ-UHFFFAOYSA-N 333.431 1.833 30 40 EDEB CCOc1cc(/C=N/Nc2nnc(CC)n2N)ccc1OC(C)=O 4577654 ZMGZDNXVIUFHGZ-RQZCQDPDSA-N 332.364 1.324 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)Cn1c(S(C)(=O)=O)nc2ccccc21 18380422 QINOHAHRINSQMT-INIZCTEOSA-N 348.428 1.494 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCN3CCC[C@@H]3C2)cc1Cl 72277709 URMWGHHDIVPUOB-GFCCVEGCSA-N 325.821 1.680 30 40 EDEB N#Cc1ccc(CN2CCN(c3ccc4nccnc4n3)CC2=O)cc1 95403308 TVNSVNBGJLCEKL-UHFFFAOYSA-N 344.378 1.745 30 40 EDEB N#CCOC(=O)c1cccn2c(I)cnc12 75109767 VOKQNWCIQMHRCN-UHFFFAOYSA-N 327.081 1.619 30 40 EDEB Cc1nc(C#N)c(N2CCC(C(=O)N3C[C@H](F)C[C@@H]3CO)CC2)o1 330095791 WFHRUFZBTRGBQK-CHWSQXEVSA-N 336.367 1.002 30 40 EDEB Cn1cc([C@H]2CC(=O)NC23CCN(Cc2cccc(C#N)c2)CC3)cn1 96199776 IZLZFSFPWDFQHC-GOSISDBHSA-N 349.438 1.930 30 40 EDEB CCOC(=O)C(C)(C)[C@H](O)[C@H](Oc1ccc(C#N)cc1)n1cncn1 255189798 SDMLZWAEOWKYHX-CABCVRRESA-N 344.371 1.678 30 40 EDEB CC(C)CN(C1CC1)S(=O)(=O)CCOC1(C#N)CCOCC1 1616032485 UKDYIEPVIRWHPF-UHFFFAOYSA-N 330.450 1.526 30 40 EDEB COc1ccnc(N2CCN(C(=O)C3(C#N)CCCCC3)CC2)n1 57432800 VWDWLMDEOONFJR-UHFFFAOYSA-N 329.404 1.608 30 40 EDEB N#Cc1nccnc1N1C[C@H]2CCC[C@@]2(COc2ncc(F)cn2)C1 1888843967 JHJYRDAAVOQMPL-PXAZEXFGSA-N 340.362 1.963 30 40 EDEB Cc1nc(N(C)CC2CN(c3ccc(C#N)nc3)C2)nc(O)c1F 1888875562 AHHSBWFUEPPCPZ-UHFFFAOYSA-N 328.351 1.469 30 40 EDEB N#Cc1cccnc1N1C[C@H]2CN(c3ncnc4n[nH]cc34)C[C@H]2C1 2087050547 RBRWICWVBHMWOC-BETUJISGSA-N 332.371 1.192 30 40 EDEB Nc1nonc1OCC/N=C/c1cc(Br)ccc1O 1921246 BRJGIODXLLHLMM-MKMNVTDBSA-N 327.138 1.618 30 40 EDEB O=C(CCCNC(=O)NC1CCCCC1)NCC#Cc1ccccn1 89878908 UYNQSLJRWBNCEV-UHFFFAOYSA-N 342.443 1.961 30 40 EDEB N#Cc1ccccc1OCCN1CCN(C[C@@H](O)c2ccco2)CC1 69628275 QUUIZXRQPGMPRM-QGZVFWFLSA-N 341.411 1.881 30 40 EDEB N#Cc1cccc(CNC(=O)C2=NN(c3ccccc3)C(=O)CN2)c1 42042079 TVWOBTXGTZYLAH-UHFFFAOYSA-N 333.351 1.124 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(Cc2noc(-c3cccs3)n2)c1=O 42157035 XOQGJUVDYZMWMB-UHFFFAOYSA-N 341.352 1.376 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)NCCCn3ccnc3)CC2)c1 42896695 CWJXNKMXZBBJHC-UHFFFAOYSA-N 339.403 1.072 30 40 EDEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 100553728 VBUPJHZBIBGLEF-ICXKTMQBSA-N 341.323 1.744 30 40 EDEB CC(=O)N1CC[C@H](N[C@H](C)C(=O)NC2(C#N)CCCCC2)[C@@H](C)C1 108087484 GLEKHNVFOLPSCH-LZWOXQAQSA-N 334.464 1.564 30 40 EDEB Cc1nnc2ccc(N3CCN(c4cccc(F)c4C#N)CC3)nn12 77304208 MONZFXVLERUMDE-UHFFFAOYSA-N 337.362 1.770 30 40 EDEB C=CCNC(=O)CN1CCC[C@@H](CNC(=O)Nc2cccc(F)c2)C1 65565750 IYDCICPXQGXJFF-AWEZNQCLSA-N 348.422 1.961 30 40 EDEB CC(C)[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccc2c(c1)OCCO2 14144173 SFIJMUPEQZNYEK-KRWDZBQOSA-N 341.371 1.434 30 40 EDEB CC(C)c1n[nH]c([C@@H]2CN(C(=O)c3ccc(C#N)cn3)CCO2)n1 78889508 OOICJIPBQOYFSW-ZDUSSCGKSA-N 326.360 1.408 30 40 EDEB CN(CC(=O)N[C@](C)(C#N)C1CC1)Cc1nc2ccccc2n1C 96449188 FPCHINALKAIMDP-GOSISDBHSA-N 325.416 1.814 30 40 EDEB C=C(C)CN1CCC(NC(=O)NCCNC(=O)C2CCCC2)CC1 71879899 IFSISPRHIOFQEH-UHFFFAOYSA-N 336.480 1.633 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 8734053 FUNLGGBTBODBJD-ZLIFDBKOSA-N 334.420 1.542 30 40 EDEB COC(=O)c1ccc(S(=O)(=O)N(C)C2(C#N)CCC2)cc1OC 225632638 GEMHGQCSXCNTED-UHFFFAOYSA-N 338.385 1.549 30 40 EDEB N#CCN1CCN(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 585116528 ZYHBJZFDRBDGKM-UHFFFAOYSA-N 327.432 1.065 30 40 EDEB CCOC(=O)c1cn(CCNc2ccc([N+](=O)[O-])c(N)c2C#N)cn1 585132907 GBGXQHKUTSYSIB-UHFFFAOYSA-N 344.331 1.534 30 40 EDEB C[C@H]1C[C@@H]1C(=O)N1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 575404626 OJXOCSGGTKFOFX-SRQBIAJPSA-N 341.411 1.852 30 40 EDEB CCCOc1ccc(/C=C/[C@@H]2NC(=O)NC(=O)[C@@H]2[N+](=O)[O-])cc1OC 5671976 KFSGWTQZCMSFKO-ICCMNZRJSA-N 349.343 1.351 30 40 EDEB C[C@@H]1CC(=O)C2=C(C1)[C@@H]1O[C@@H]1[C@@]1(O)[C@@H](O)c3c(O)cccc3C(=O)[C@H]21 104646480 KALVKBCVJGXOKE-SBVAPELISA-N 342.347 1.046 30 40 EDEB biogenic,in-vitro C[C@@H]1CC(=O)C2=C(C1)[C@@H]1O[C@@H]1[C@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O 13889040 KALVKBCVJGXOKE-FJXQMNAYSA-N 342.347 1.046 30 40 EDEB biogenic,in-vitro CN(C(=O)Cc1ccc(F)cc1F)C1CN(c2nccnc2C#N)C1 1776008000 RAVQXRZJNTYWGL-UHFFFAOYSA-N 343.337 1.516 30 40 EDEB COCCNC(=S)NCCNc1nc2c(C)cccc2cc1C#N 4937076 PKJPOKJXUJVUOU-UHFFFAOYSA-N 343.456 1.937 30 40 EDEB CC(=O)N(C)c1ccc(N/N=C2/C(=O)NN=C2c2ccccc2)cc1 6492979 XOHOWPCWFZZBCA-UHFFFAOYSA-N 335.367 1.971 30 40 EDEB COc1ncccc1C(=O)Nc1ccc(-n2cc(C#N)c(N)n2)cc1 83915306 RAPIJAFVHFPURG-UHFFFAOYSA-N 334.339 1.982 30 40 EDEB CS(=O)(=O)N1CCN([C@@H](C#N)c2c(F)cccc2Cl)CC1 83987423 ROCACQDTEQMPMT-LBPRGKRZSA-N 331.800 1.621 30 40 EDEB CC(=O)N1CCN(C(=O)CCNc2snc(Cl)c2C#N)CC1 69771517 DXBSTIHMHGBKKE-UHFFFAOYSA-N 341.824 1.161 30 40 EDEB COC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(C#N)c1/C=C/N(C)C 52534151 RYQZHAZUUROUOW-CMDGGOBGSA-N 342.330 1.562 30 40 EDEB C#CCN1CCC(C(=O)NC[C@H]2CCN(c3ccccc3)C2)CC1 57169484 KGMWUQIBQIMCGF-QGZVFWFLSA-N 325.456 1.974 30 40 EDEB N#Cc1ccc(CN2CCN(S(=O)(=O)C3CCCC3)CC2)cc1 69415248 WFTUCMQOQYHPNU-UHFFFAOYSA-N 333.457 1.948 30 40 EDEB CCN(CC)CCN(CCOCCO)C(=O)Nc1ccc(C#N)cc1 65622155 ZBUDZZAYCLJCFM-UHFFFAOYSA-N 348.447 1.743 30 40 EDEB N#Cc1ccccc1OCCN1CCCC[C@H]1C(=O)N1CCOCC1 66891918 RFUCVBUVAJIAOO-KRWDZBQOSA-N 343.427 1.650 30 40 EDEB C[C@@H](C(=O)NC1CC1)N1CCN(Cc2cccc(C#N)c2F)CC1 95454765 BEXJCCGLGVGBAZ-ZDUSSCGKSA-N 330.407 1.482 30 40 EDEB C#CCOC(=O)[C@H](C)N1C(=O)c2ccc(Br)cc2C1=O 95954897 RJSLHRNINVCYRP-QMMMGPOBSA-N 336.141 1.610 30 40 EDEB Cc1c(Cl)cnc(N2CCC[C@@](O)(CC(=O)N(C)C)C2)c1C#N 591617996 MJZZLQOLHVIYSD-MRXNPFEDSA-N 336.823 1.725 30 40 EDEB C[C@@](CO)(c1ccc(Br)cc1)N1CCN(CC#N)CC1 1616031142 IUUCFPIYTKVOSZ-OAHLLOKOSA-N 338.249 1.798 30 40 EDEB N#Cc1cccc(CS(=O)(=O)NCc2cn3c(n2)CCCC3)c1 97001669 NNFAYCUOCPEESO-UHFFFAOYSA-N 330.413 1.711 30 40 EDEB COC(=O)/C(=N\Nc1nnc(C)n1N)[C@H](C#N)c1ccc(Cl)cc1 5722388 PSTOWCVBIURTQA-AUXXSDOJSA-N 347.766 1.202 30 40 EDEB N#Cc1ccccc1S(=O)(=O)NCCSC1CCOCC1 217711260 QXRSZULCJWEDQO-UHFFFAOYSA-N 326.443 1.749 30 40 EDEB C[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc(C#N)cc1 31433455 QGLZNVGESQUJID-GFCCVEGCSA-N 335.429 1.407 30 40 EDEB NC(=O)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 12363141 FVFDRMHCKZBZLY-VCHYOVAHSA-N 328.397 1.871 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2cnns2)CC1 54774466 HDXVYSGBSAJVDK-UHFFFAOYSA-N 330.373 1.238 30 40 EDEB C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1ccccc1F 7238942 QWZMVEWXWILXRW-SECBINFHSA-N 349.391 1.946 30 40 EDEB N#Cc1nccnc1N1CCN(c2ccc(Br)cn2)CC1 69368116 VVEOXYSPGHDJLK-UHFFFAOYSA-N 345.204 1.832 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(C)c(C)s2)c1 9154410 CPZHNHQEWHWNMM-UHFFFAOYSA-N 349.437 1.924 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(Cc2csc(-c3ccoc3)n2)c1=O 71888025 VEJXLFQZMSAJHD-UHFFFAOYSA-N 340.364 1.981 30 40 EDEB C[C@@H]1CN(C(=O)[C@@H](CC#N)c2ccccc2)C[C@@H]1N1CCOCC1 95995243 RSFYPJNNZKUOQZ-NJAFHUGGSA-N 327.428 1.863 30 40 EDEB N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 36612658 GSSHVSCCBVAIGA-RRFJBIMHSA-O 337.315 1.003 30 40 EDEB CCNc1nc(NCC)nc(N/N=C\c2ccc(O)c(OC)c2)n1 30293218 PYBDINXDOCCXQO-NVMNQCDNSA-N 331.380 1.895 30 40 EDEB C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(c1ncc(C)cn1)C2 96076971 PXJHIRBLOKGYEO-GOSISDBHSA-N 329.448 1.473 30 40 EDEB CCNc1ncc(S(=O)(=O)NC[C@@H](C)C#N)cc1C(F)(F)F 1615046351 RHDVQQCKXKNKDH-QMMMGPOBSA-N 336.339 1.970 30 40 EDEB CCOC(=O)[C@@H]1CCCN(C2=NC(=O)[C@H](C#N)C3(CCCC3)N2)C1 14163097 LFRNRIQXKKCVQD-OLZOCXBDSA-N 332.404 1.200 30 40 EDEB COc1ccccc1/C=N/NS(=O)(=O)c1ccc(NC(C)=O)cc1 1768790 FAOCATTUTRBJSC-GZTJUZNOSA-N 347.396 1.966 30 40 EDEB C=CCN1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101225126 ZXJKBXVHMJVDOY-QVDVFPETSA-N 336.438 1.583 30 40 EDEB C#CCC(C)(C)OC[C@H](O)CN1CCN(c2ccccc2OC)CC1 28295232 JKAMAVYIKPAFNL-QGZVFWFLSA-N 346.471 1.997 30 40 EDEB CC(=O)NCc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1 3097820 AYJFVUQTJCODQU-LDADJPATSA-N 331.397 1.635 30 40 EDEB N#Cc1ccc(F)c(CNC(=O)N2CC[C@@](O)(C(F)(F)F)C2)c1 81500069 GZZPKOGRUCOWSB-ZDUSSCGKSA-N 331.269 1.906 30 40 EDEB C=C(C)CN1CCC(NC(=O)NCCc2cccc(C(N)=O)c2)CC1 71879873 SIYFAZWKVUZVDM-UHFFFAOYSA-N 344.459 1.668 30 40 EDEB CC1CCC2(CC1)NC(=O)N(CC(=O)N[C@@](C)(C#N)C(C)C)C2=O 9691348 WJLNLPRMPLYTJV-PDOTXMHQSA-N 334.420 1.542 30 40 EDEB C=CCN/C(=N\C)N[C@@H]1CCN(Cc2cc(OC)cc(OC)c2)C1 97021835 YKRSXZFKJVWEEY-OAHLLOKOSA-N 332.448 1.629 30 40 EDEB CC[C@H](CC#N)NC(=O)Nc1ccc(OC)c(-n2nnnc2C)c1 95942657 WHJZJTCBDOGYHZ-LLVKDONJSA-N 329.364 1.793 30 40 EDEB CCOC(=O)/C(=C/N[C@@H](C)CO)C(=O)c1cc(F)c(F)c(F)c1F 137567529 KMWSNHYFQHCILB-JGESFRBXSA-N 349.280 1.843 30 40 EDEB N#CCC[C@@H](C#N)CN1CCN(C[C@H](O)COc2ccccc2)CC1 69772225 QHQLZMPGEPXWOV-ROUUACIJSA-N 342.443 1.487 30 40 EDEB COCC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2OC)S1 3430754 HTWAHOFCAPVBBV-GFCCVEGCSA-N 337.401 1.258 30 40 EDEB C=C1C/C(=C\C)C(=O)O[C@H]2CC[N@@+]3([O-])CC=C(COC(=O)[C@@]1(C)O)[C@@H]23 1857787960 COHUFMBRBUPZPA-YSSXSEIASA-N 349.383 1.126 30 40 EDEB N#Cc1cccc(C(=O)N2CCC(N3C(=O)CSC3=O)CC2)c1 206979186 MGNXZQJVYMLAQE-UHFFFAOYSA-N 329.381 1.858 30 40 EDEB N#Cc1ccccc1N1CCCN(C(=O)CNC(=O)C2CC2)CC1 47139740 POTBJNBMCJKIST-UHFFFAOYSA-N 326.400 1.123 30 40 EDEB CN1[C@@H]2CC[C@@H]1CC(=NOS(=O)(=O)C[C@]13CC[C@H](CC1=O)C3)C2 104232389 ABASWODLBVMVPH-XKVFNRALSA-N 340.445 1.705 30 40 EDEB CCC(CC)NC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 58215274 VZUWJQQREARJBJ-GOSISDBHSA-N 342.399 1.630 30 40 EDEB Cc1nc(C(=O)N2CCC(N(C)c3cccnn3)CC2)ccc1C#N 69925552 GHOWNFAWIOOIRQ-UHFFFAOYSA-N 336.399 1.793 30 40 EDEB C[C@@H]1CC[C@@H](C(N)=O)CN1CC(=O)Nc1ccc(C#N)c(Cl)c1 65553458 YPVCEZMRPSJDPY-ZYHUDNBSSA-N 334.807 1.736 30 40 EDEB N#Cc1ccc(N2CCN(C(=O)COCC(F)(F)F)CC2)nc1 71820647 YKJOBENMTPEVTK-UHFFFAOYSA-N 328.294 1.181 30 40 EDEB C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1CC(=O)N(C)CCC#N 71897329 KWGNOEVXSNFHAZ-OKILXGFUSA-N 338.452 1.688 30 40 EDEB N#Cc1c(F)cccc1N1CCC(N[C@@H]2CCS(=O)(=O)C2)CC1 95973047 TZMILKVABWMSGQ-CYBMUJFWSA-N 337.420 1.443 30 40 EDEB CN(CC(=O)N1CCC(O)CC1)Cc1ccccc1C(C)(C)C#N 89620857 URQKTRJTAIGPLG-UHFFFAOYSA-N 329.444 1.903 30 40 EDEB N#Cc1cnc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)c(Cl)c1 364102895 NJKLIRGEJQIWNX-CYBMUJFWSA-N 334.807 1.682 30 40 EDEB COc1cc(OC)c(OC)cc1/C=N\N1C(=O)CSC1=S 139642517 IYERUAOZIUUDRI-NSIKDUERSA-N 326.399 1.907 30 40 EDEB COC(=O)[C@H]1C[C@H](O)CN1Cc1ccc(C#N)cc1Br 195578126 SQVYDKUFZVDQSB-WCQYABFASA-N 339.189 1.429 30 40 EDEB CN(C)CCN1CC[C@@]2(CCCN(c3ccc(C#N)cn3)C2)C1=O 96223849 VJTFYXXSKBPUIN-GOSISDBHSA-N 327.432 1.334 30 40 EDEB N#Cc1ccc(C[C@@H](C#N)C(=O)NCCCOc2ncccn2)cc1 585127202 SSCNVUONNIPYPS-INIZCTEOSA-N 335.367 1.616 30 40 EDEB C=CCN1CC[C@@H](N(C)S(=O)(=O)c2ccc(F)cc2C)C1=O 281460864 ILGFLZRSOCRRAU-CYBMUJFWSA-N 326.393 1.542 30 40 EDEB CN(C)CCN(Cc1ccccn1)S(=O)(=O)c1cccc(C#N)c1 69329332 LRSNOMQCAKMQHF-UHFFFAOYSA-N 344.440 1.706 30 40 EDEB C[C@@H](NC(=O)NCCCc1n[nH]c(N)c1C#N)c1ccccc1F 44909855 ACRGMKHNARQAJW-SNVBAGLBSA-N 330.367 1.996 30 40 EDEB N#CC1(NC(=O)CN2CCCC[C@@H]2Cn2cncn2)CCCCC1 69701242 KVZFXVXMRAOOSF-OAHLLOKOSA-N 330.436 1.475 30 40 EDEB CC[C@@H](C)N/C(N)=N/CCNC(=O)c1cccc(Br)c1 76105687 XLEJBWASVMMYDP-SNVBAGLBSA-N 341.253 1.882 30 40 EDEB C#CCOc1ccc(C(=O)N2CCc3ccccc3[C@@H]2C(N)=O)cc1 96423694 UBXPRWIUIJZTKD-GOSISDBHSA-N 334.375 1.924 30 40 EDEB COc1ccccc1OC/C(O)=N/S(=O)(=O)C[C@@H]1CCCCO1 71892436 FJORGQMINHPSSG-LBPRGKRZSA-N 343.401 1.929 30 40 EDEB Cc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)Cc1cccc(C#N)c1 97012950 JCIUJVVPCDFPKG-AWEZNQCLSA-N 331.401 1.413 30 40 EDEB N#Cc1c(N2CCC[C@@H]2C(=O)N2CCOCC2)nc2ccccn12 97082381 HSXTZPULKNVYBB-CYBMUJFWSA-N 325.372 1.034 30 40 EDEB C#CCN1CCCC[C@@H]1C(=O)N1CCCN(c2ccc(C)nn2)CC1 89652338 MMBNWKFZAOFBQK-QGZVFWFLSA-N 341.459 1.311 30 40 EDEB COc1cc(C=NNc2ncc(F)c(N3CCOCC3)n2)ccc1O 408731264 ZUIFRYBYRBGVPJ-UHFFFAOYSA-N 347.350 1.613 30 40 EDEB COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2cccnc2)C1=O 408527523 OMKXQJGIIIXOII-LBPRGKRZSA-N 338.323 1.692 30 40 EDEB O=c1c2ccccc2cnn1C/C(O)=N/c1nc([C@@H]2CCCO2)n[nH]1 95474007 JZSNAEUUPVOQNV-LBPRGKRZSA-N 340.343 1.654 30 40 EDEB C#CCN1CCC(C(=O)NCCNc2cccc(F)c2C#N)CC1 57172560 PGLMLJRHLBPQIP-UHFFFAOYSA-N 328.391 1.571 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(C(C)C)cc1 19972734 GWRIBZJKASZGJL-KRWDZBQOSA-N 346.427 1.676 30 40 EDEB CC/C(=N\c1ccccc1NC(C)=O)c1c(O)n(C)c(=O)n(C)c1=O 101546105 ACUYYDYWLPDTJE-YBFXNURJSA-N 344.371 1.279 30 40 EDEB N#Cc1cccc(CNC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)c1 57993286 COCDWNASVAFVBD-CYBMUJFWSA-N 326.322 1.994 30 40 EDEB COC(=O)N1CCCN(C(=O)Nc2cc(C#N)ccc2OC)CC1 69900381 NEGSPHHHXSNWBG-UHFFFAOYSA-N 332.360 1.873 30 40 EDEB CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=N)N[N+](=O)[O-])o2)cc1 408981093 ZBABPKRUQJAKOE-RQZCQDPDSA-N 345.315 1.763 30 40 EDEB CCCCCN1C(=O)/C(=N\Nc2nc(=O)c(C)n[nH]2)c2ccccc21 6907336 ZGBRRTWKDURLQC-ZHZULCJRSA-N 340.387 1.826 30 40 EDEB CN1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1 20112161 RDVWTAVXWLTMGB-XTMWUNHTSA-N 348.487 1.761 30 40 EDEB biogenic C#CCNC(=O)CNC(=O)c1ccccc1NC(=O)c1cccc(C)c1 50667869 IMRBTPVQYSITQY-UHFFFAOYSA-N 349.390 1.727 30 40 EDEB N#CCN1CCC(NC(=O)C(=O)Nc2ccc(F)c(F)c2F)CC1 69652816 BJRGFVQHXFYKKQ-UHFFFAOYSA-N 340.305 1.147 30 40 EDEB C#Cc1cccc(NC(=O)C(=O)NCCC(=O)N2CCCC[C@H]2C)c1 69655486 HWWLZDZBJIPIAZ-CQSZACIVSA-N 341.411 1.514 30 40 EDEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccco2)n1N 9058099 STXGNHHZIMDSLP-UHFFFAOYSA-N 346.397 1.916 30 40 EDEB N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 13957799 CHGVZSSKPNTPQL-UHFFFAOYSA-N 344.283 1.909 30 40 EDEB COc1ccc(NC(=O)[C@H](C)O/N=C(/N)C(C)(C)OC)c(OC)c1 75092363 MMBPEIYKEASTJW-JTQLQIEISA-N 339.392 1.745 30 40 EDEB O=C(O)CNC[C@H](O)CON=C1c2ccccc2-c2ccccc21 26920474 CRIMUVYVLMLXGO-LBPRGKRZSA-N 326.352 1.471 30 40 EDEB C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(-n2cncn2)cc1 20816489 MZTQBIRLMKBSTO-CPNJWEJPSA-N 341.396 1.970 30 40 EDEB Cc1nnsc1C(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225482916 DLVQTCZAFWHZHL-JTQLQIEISA-N 330.373 1.192 30 40 EDEB CCCCOc1ccc(C=N/N=C(\N)c2nonc2N)cc1OC 245227400 GOHGREAVQBMLEK-UHFFFAOYSA-N 332.364 1.579 30 40 EDEB COCc1nc2n(n1)C[C@@H](NC(=O)C(=O)/C=C/c1ccccc1)CC2 1615613505 IQRVXTOJNXCRHJ-KGXGESDWSA-N 340.383 1.138 30 40 EDEB C=CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] 6904950 NHHZLEINMCXSJS-UHFFFAOYSA-N 327.362 1.214 30 40 EDEB Cc1cc(C)c(CNC(=O)[C@@H](C)Oc2ccccc2C#N)c(=O)[nH]1 29009502 JUUUAAWDUAMMRV-CYBMUJFWSA-N 325.368 1.947 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309784 NDGRDJMFIIIHCF-LNYBLXAJSA-N 328.459 1.292 30 40 EDEB COC[C@@H](C)N(C)CC(=O)Nc1c(C#N)cnn1-c1ccccc1 58245759 CCQVWDMWCGDCTP-CYBMUJFWSA-N 327.388 1.649 30 40 EDEB Cc1ccc(NC(=O)CCNC(=O)COc2ccc(C#N)cc2)nc1 58367708 PCOHUBQHTYSPNZ-UHFFFAOYSA-N 338.367 1.786 30 40 EDEB C/C(=N\NC(N)=S)[C@]1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-] 7813283 CEECGSWRBOXOBZ-LIOBOASVSA-N 341.462 1.456 30 40 EDEB N#CC1(NS(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)CC1 71914020 QOHBCBHETHLKIE-UHFFFAOYSA-N 346.162 1.692 30 40 EDEB N/C(=N/Cc1cccc(NC(=O)NC2CC2)c1)N1CCSCC1 72272569 AWFVKVBNKMGUMU-UHFFFAOYSA-N 333.461 1.834 30 40 EDEB C=CCO[C@H](C)C(=O)NC[C@@H]1CCC[C@@H]1NC(=O)[C@@H](C)OCC=C 72297989 SAIYXLOCOCTBRZ-WCVJEAGWSA-N 338.448 1.570 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(Cc2ccc([N+](=O)[O-])cc2F)c1 95406456 UTMWWJNZPPOJKS-UHFFFAOYSA-N 329.287 1.307 30 40 EDEB C=CCOc1ccc(C(=O)N2CCOC[C@H]2c2ncon2)cc1OC 95453009 KIPNBVFDICMZGS-ZDUSSCGKSA-N 345.355 1.857 30 40 EDEB N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 36612659 GSSHVSCCBVAIGA-ZNMIVQPWSA-O 337.315 1.003 30 40 EDEB CCn1cc(S(=O)(=O)/N=C(/O)c2cccc(N(C)C)c2)nc1C 330032700 RERTXGPHDBMLIU-UHFFFAOYSA-N 336.417 1.971 30 40 EDEB N#Cc1ccc(O[C@H]2CN(C(=O)c3ccoc3)Cc3ccnn3C2)nc1 247777303 XWHKOOGNMBLBTP-INIZCTEOSA-N 349.350 1.846 30 40 EDEB CCOC(=O)N1CCN(/C=C2/C(=O)Oc3ccccc3C2=O)CC1 86471 MGNSHGMTFYJREJ-ACCUITESSA-N 330.340 1.446 30 40 EDEB CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N(C)Cc1ccc(C#N)cc1 25120277 WDPNGYUZEKTQJB-MRXNPFEDSA-N 349.456 1.721 30 40 EDEB CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)C(OC)(OC)C1(OC)OC 340800 CNMIPAIZGMKHPO-GDBMZVCRSA-N 349.383 1.835 30 40 EDEB CCNC(=O)NC(=O)[C@@H](C)N1CCCN(c2ccccc2C#N)CC1 52801049 FCUWYJCKIAAAAY-CQSZACIVSA-N 343.431 1.305 30 40 EDEB N#Cc1c(NC(=O)CN2CCNC(=O)C2)sc2c1CCCCC2 57383120 LYKBJMFEHWPOCZ-UHFFFAOYSA-N 332.429 1.259 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(CCC(=O)Nc2ccc(F)cc2)c1 58208907 GQPGBBVYPOOWTH-UHFFFAOYSA-N 343.314 1.674 30 40 EDEB C=CCNC(=O)c1ccc(NC(=O)N(C)Cc2cnn(C)c2)cc1 48159387 ILTMGYGXPRTPCU-UHFFFAOYSA-N 327.388 2.000 30 40 EDEB CCC[C@@H](C)NC(=O)CN1CCN(c2oc(C3CC3)nc2C#N)CC1 36394217 FRLIZHVYCOUGNG-CYBMUJFWSA-N 345.447 1.850 30 40 EDEB Cc1noc([C@@H]2CCCN(C(=O)CN(C)c3ccc(C#N)cn3)C2)n1 65522922 GTNOLVVLXRZDSG-CQSZACIVSA-N 340.387 1.487 30 40 EDEB Cn1c(Oc2cccc3c2OC(C)(C)C3)c(C#N)c(=O)n(C)c1=O 14207829 GANMFPUASXRPHJ-UHFFFAOYSA-N 327.340 1.461 30 40 EDEB Cc1n[nH]c([C@H]2CN(C(=O)[C@@H](C)Oc3ccccc3C#N)CCO2)n1 76045117 XVRHNOSUZZKPPW-IAQYHMDHSA-N 341.371 1.352 30 40 EDEB O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1/C=N/Cc1ccco1 408526533 DAJQVTUUVUGYRQ-NNHJFVBRSA-N 329.356 1.734 30 40 EDEB N#Cc1ccnc(O[C@H]2CCN(C(=O)c3cc4n(n3)CCCO4)C2)c1 238817250 BTNQJILMFARAQU-ZDUSSCGKSA-N 339.355 1.226 30 40 EDEB O/C(COc1ccccc1-n1cnnc1)=N\c1nc(C2CC2)n[nH]1 95474022 APADCCCRWPVISS-UHFFFAOYSA-N 325.332 1.930 30 40 EDEB C#CCN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)c(F)c3)C2)CC1 583652094 ZMRJSWZNTLLMEA-CYBMUJFWSA-N 347.365 1.095 30 40 EDEB COCCn1cc(CN2CCN(c3ccc(C#N)cc3F)CC2)cn1 390834789 ZATUJEVHNIBNEQ-UHFFFAOYSA-N 343.406 1.862 30 40 EDEB C=CCN1CCN([C@H](CC(C)C)c2nnnn2C[C@H]2CCCO2)CC1 19446831 PROXJPZZKURZLX-IAGOWNOFSA-N 348.495 1.743 30 40 EDEB COc1ccc(/C=N/OCc2nc3c4cnn(C)c4ncn3n2)cc1 2384965 LCDVMPCIYLKOOE-FBCYGCLPSA-N 337.343 1.570 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1nn(-c2ccccc2F)c2c1CCC2 102389114 SKOMASHELSWJHZ-NSHDSACASA-N 326.331 1.569 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309782 NDGRDJMFIIIHCF-BAPXYINYSA-N 328.459 1.292 30 40 EDEB C#CCNC(=O)[C@@H](CCSC)NC(=O)c1ccc2ccccc2n1 58343901 IOPAZJCQBQNXJG-MRXNPFEDSA-N 341.436 1.836 30 40 EDEB CCN(CC)CCN(CCOCCO)C(=O)Nc1cccc(C#N)c1 65551142 POLOZYZNWHNFOD-UHFFFAOYSA-N 348.447 1.743 30 40 EDEB C#CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 14140946 PWLUYURXJKPDPY-UHFFFAOYSA-N 346.452 1.325 30 40 EDEB C=CCCO[C@@H](C)C(=O)NS(=O)(=O)c1ccsc1C(=O)OC 65643986 UEXFWYFNCKOGBP-VIFPVBQESA-N 347.414 1.321 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2cnsn2)CC1 71819853 MROVXKBPXUATDM-UHFFFAOYSA-N 330.373 1.238 30 40 EDEB N#CCCN(CCOc1ccc(C#N)cc1)CCN1CCOCC1 96981430 INNMFGYPVHZFPL-UHFFFAOYSA-N 328.416 1.485 30 40 EDEB C=CCc1cc(C(=O)NCC[S@](=O)CC)cc(OC)c1OC 72284819 XLPPVPQOYXUFEP-QFIPXVFZSA-N 325.430 1.931 30 40 EDEB C[C@@]1([C@@H]2CCCN(CCOc3ccccc3C#N)C2)NC(=O)NC1=O 72300716 AZVWOQCONBBDEB-KDOFPFPSSA-N 342.399 1.247 30 40 EDEB NC(=O)Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc21 33714328 OIWPPKNJHACENT-FBCYGCLPSA-N 338.327 1.876 30 40 EDEB NC(=O)c1ccccc1OCC#CCNC(=O)NCc1ccccc1 90743917 POGWKPMWYNRKEB-UHFFFAOYSA-N 337.379 1.667 30 40 EDEB CN(CCCc1n[nH]c(N)c1C#N)C(=O)c1ccc(F)cc1[N+](=O)[O-] 95986052 ZLUBTFGKNLMANS-UHFFFAOYSA-N 346.322 1.616 30 40 EDEB CCOc1ccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c(O)c1 5003228 LSTBTZFJDUAIEZ-RGVLZGJSSA-N 343.387 1.864 30 40 EDEB C=CCn1c(N2CCC(C(=O)NC[C@H](C)O)CC2)nc2ccccc21 12116501 TUMXRDVSYUIFFZ-AWEZNQCLSA-N 342.443 1.936 30 40 EDEB C[C@]12C[C@H](O)[C@H](O)C[C@@H]1C(=O)C=C1[C@@H]2CC[C@@]2(C)C(=O)CC[C@]12O 257504185 OMQCWEJQYPUGJG-PZPULFFOSA-N 334.412 1.144 30 40 EDEB biogenic,in-vitro C[C@@H]1CC(=O)C2=C(CC[C@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@@]23O)C1 31164729 UTAIBCIOWTVUDJ-SUPOCEJMSA-N 344.363 1.174 30 40 EDEB biogenic,in-vitro N#Cc1ccc(S(=O)(=O)NC[C@H]2Cc3ccccc3CO2)cc1 225787133 AUBKKPVRUSCLNX-MRXNPFEDSA-N 328.393 1.978 30 40 EDEB CN1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)CC1 20112165 RDVWTAVXWLTMGB-JLEOBMEESA-N 348.487 1.761 30 40 EDEB biogenic Cc1ccc(S(=O)(=O)N/N=C2\C(=O)N(C)c3ccccc32)cc1 100944428 ANCWMRRQGZQMQH-ICFOKQHNSA-N 329.381 1.654 30 40 EDEB COc1ccc(S(=O)(=O)NCCNc2ccc(C#N)cn2)cc1 24215951 YVZVYCLETZWHQQ-UHFFFAOYSA-N 332.385 1.352 30 40 EDEB N/C(=N/C[C@@H]1CCCO1)NCc1ccccc1CN1CCOCC1 58154489 FAUZLUSHHWAFAS-KRWDZBQOSA-N 332.448 1.102 30 40 EDEB CC1=CC(=O)[C@@H](C(=O)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)O1 100243776 AUWNJELNHVOCFY-ZETCQYMHSA-N 334.168 1.447 30 40 EDEB C=CCOc1ccc(Cl)c(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1 58417265 ZKLCNTHWGCIRQD-SECBINFHSA-N 330.793 1.217 30 40 EDEB COc1ccc([C@H](O)CNc2ncnc3c2cnn3CCC#N)cc1 65540438 OBZFLPFVNFTEKU-OAHLLOKOSA-N 338.371 1.894 30 40 EDEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OCC)c1O 5872025 IWPRDCGLUDGMFI-XYOKQWHBSA-N 346.408 1.776 30 40 EDEB C#CCOc1ccc(NC(=O)c2sccc2-n2cnnn2)cc1 72273237 IBYGQIYYJRQVBY-UHFFFAOYSA-N 325.353 1.988 30 40 EDEB C/N=C(/NCCC1=CCOCC1)NC[C@H]1CN(CC(C)C)CCO1 97021335 UYUAYBPQKIICAW-KRWDZBQOSA-N 338.496 1.245 30 40 EDEB CCN1CCC(N(C)C(=O)CNC(=O)c2ccc(C#N)cc2)CC1 97144251 MDHRTUFBOCHZNA-UHFFFAOYSA-N 328.416 1.231 30 40 EDEB CCc1nnc2n1C[C@H](N[C@@H](C)C(=O)NC1(C#N)CCCCC1)CC2 97199540 KDOGZTQTIFPCSE-UONOGXRCSA-N 344.463 1.476 30 40 EDEB N#CCn1cc(NC(=O)NCc2ccc(N3CCCC3)nc2)cn1 72314434 TUTXICFBDVCLBP-UHFFFAOYSA-N 325.376 1.724 30 40 EDEB C=C(Br)CN(CCCOC)[C@H]1CCS(=O)(=O)C1 89410248 VUQSIDDEJFATIH-NSHDSACASA-N 326.256 1.421 30 40 EDEB N#CCOc1ccccc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 409088219 WEXFRGIUGUSQRR-VJIYKVKDSA-N 347.374 1.976 30 40 EDEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2C)cc1 32501607 PDFLBKHUWLMXDE-MMEFHMBZSA-N 338.454 1.264 30 40 EDEB C=CCN(Cc1cccs1)S(=O)(=O)N1CCC[C@@H]1C(=O)O 583319703 CSZMIKXWUACGGU-GFCCVEGCSA-N 330.431 1.530 30 40 EDEB C#C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1)[C@H]1CCCO1 583651579 PBBUYMAEFBKTGV-KNXALSJPSA-N 348.349 1.615 30 40 EDEB C#CCN1CCC[C@H]1C(=O)NCc1nccn1CCc1ccccc1 584907834 NTFHINRVIOPRIB-SFHVURJKSA-N 336.439 1.840 30 40 EDEB CCc1nc(C#N)cc(NC[C@H](Cc2ccccc2Cl)C(N)=O)n1 596125072 YWSHHPORXQFYJQ-LBPRGKRZSA-N 343.818 2.320 30 40 EDEB Cc1cc(C)n(C[C@H](C)NC(=O)CN(C)c2ccc(C#N)cn2)n1 67797910 TYZQZBZVRYMFSR-ZDUSSCGKSA-N 326.404 1.408 30 40 EDEB COc1cc(C(=O)N=C2C[C@@H](C)N(Cc3ccccc3)N2)ncn1 1548449100 FGJKEZUQCXHQLY-GFCCVEGCSA-N 325.372 1.823 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 13115569 KZUBXBGKDKMCLD-SWLSLZBESA-N 344.845 1.961 30 40 EDEB CC(C)N/C(O)=N/S(=O)(=O)c1cnccc1N1CCCCC1 19815520 UVHKYDKEGCOLTO-UHFFFAOYSA-N 326.422 1.673 30 40 EDEB N#CC1(C(=O)N2CC3(CCN(S(=O)(=O)C4CC4)C3)C2)CCCC1 1565553925 HLAGSAKVRBGUGO-UHFFFAOYSA-N 337.445 1.097 30 40 EDEB CCN(Cc1ccc(C#N)cc1F)C(=O)CN1CCC(C(N)=O)CC1 51186332 PXYQXSUXSSWJKW-UHFFFAOYSA-N 346.406 1.243 30 40 EDEB CCC[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(O)NC2=O 102686864 WOGGNUSPRWNNDB-RRIFGTCXSA-N 334.379 1.952 30 40 EDEB C=CCn1c(SCc2n[nH]c(=O)[nH]2)nc2cc(Cl)ccc2c1=O 92869687 ZCEMYAVKVOBHIH-UHFFFAOYSA-N 349.803 1.940 30 40 EDEB COc1c([C@@H]2CCCN2CC(=O)N[C@@](C)(C#N)C2CC2)c(C)nn1C 72253675 JNSNDBGKQADGND-KSSFIOAISA-N 345.447 1.683 30 40 EDEB C#CCN1CCC(C(=O)N2CCC3(CC2)[C@@H](O)C[C@@H]3OCC)CC1 95400727 IBENUOFIZGOEGV-IRXDYDNUSA-N 334.460 1.110 30 40 EDEB CN1C(=O)CN(S(=O)(=O)c2ccc(C#N)cc2)c2ccccc21 89385773 SJSHWZGYBQNFCK-UHFFFAOYSA-N 327.365 1.730 30 40 EDEB N#Cc1ccc(OCc2nc(N3CCOCC3)ncc2C(=O)O)cc1 72265496 YHUQOUCTLWVBMK-UHFFFAOYSA-N 340.339 1.462 30 40 EDEB N#Cc1ccc(CN2CCN(C[C@@H]3CCCS3(=O)=O)CC2)cc1 585133571 MJUOSDWRVDVOFF-KRWDZBQOSA-N 333.457 1.253 30 40 EDEB Cn1nncc1S(=O)(=O)Nc1scc(C(C)(C)C)c1C#N 585136495 IHVOOVMGYULYKT-UHFFFAOYSA-N 325.419 1.847 30 40 EDEB COCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)Nc2cccc(C#N)c2)C1 69489882 YPDMXHGWGHVTGO-ZFWWWQNUSA-N 344.415 1.953 30 40 EDEB CC/N=C(/NCCc1cc(F)cc2c1OCOC2)N[C@H](C)COC 73556223 YXDGLUFKFNXSQJ-GFCCVEGCSA-N 339.411 1.825 30 40 EDEB CC(C)NC(=O)[C@H](C)N1CCN(c2ncc(C#N)cc2Cl)CC1 1888897283 KWGUIOHIPHAMLF-LBPRGKRZSA-N 335.839 1.642 30 40 EDEB Cc1nnc2c(N3CC[C@H]4CN(c5ccc(C#N)cn5)C[C@@H]43)nccn12 1889148996 RLDJPTSKKKYGJA-GJZGRUSLSA-N 346.398 1.415 30 40 EDEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc(-n3ccnc3)nn2)c1 36413060 PVEQEXQVGHTRFR-LZYBPNLTSA-N 325.288 1.722 30 40 EDEB CC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@H]2c1ccc2c(c1)OCO2 100254773 XHDOLJAXRBBBKL-UONOGXRCSA-N 344.327 1.922 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1cccc(-n2cc(Br)cn2)c1 103682164 BGDOYNLBQVVJBP-LBPRGKRZSA-N 347.172 1.703 30 40 EDEB C=CCn1c(=O)c2c(nc3n2CCN3c2cccc(C)c2)n(C)c1=O 3015716 DXYRZPXJVWCXRE-UHFFFAOYSA-N 337.383 1.543 30 40 EDEB C=CCn1c(=O)c2c3c(cnc2n(CC)c1=O)C(=O)CC(C)(C)C3 22610624 CSQHRTRKBSQSEE-UHFFFAOYSA-N 327.384 1.919 30 40 EDEB COCCNC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1 65412581 MKLZORSOSVOWRY-UHFFFAOYSA-N 344.371 1.785 30 40 EDEB C[C@@H](C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)n1cccn1 65518321 JSJKZNHFRCBWBM-LBPRGKRZSA-N 340.387 1.530 30 40 EDEB N#C[C@@H](C(=O)c1cnsn1)c1nc(N)nc(Nc2ccccc2)n1 69570492 XPGCUFSALKXKQQ-VIFPVBQESA-N 338.356 1.539 30 40 EDEB N#Cc1cccc(S(=O)(=O)Oc2cccc(-n3cnnn3)c2)c1 6887134 UWFHYCGBQUWKFD-UHFFFAOYSA-N 327.325 1.302 30 40 EDEB CC/N=C(/NCc1ccccn1)N[C@H]1CCN(CC(F)(F)F)C1 95350518 UVDGVTBRIMSLCI-ZDUSSCGKSA-N 329.370 1.773 30 40 EDEB C=CCNC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1C 33859143 OSHZBBVMMDBPCO-UHFFFAOYSA-N 340.445 1.610 30 40 EDEB NC(=O)c1ccccc1OCC#CCNS(=O)(=O)c1ccccc1 90743944 SPMDQIIEIBYKKI-UHFFFAOYSA-N 344.392 1.146 30 40 EDEB COC[C@@](O)(CNS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1 575610122 SOYAPOCITGHHKQ-KRWDZBQOSA-N 346.408 1.371 30 40 EDEB COC(=O)c1cc(C#N)ncc1N1CC[C@](O)(c2ccc(F)cc2)C1 585132981 LEMMXKDXWINHJV-GOSISDBHSA-N 341.342 1.977 30 40 EDEB Cc1cc(C)c2ncc(C#N)c(N3CC[C@](O)(Cn4ccnn4)C3)c2c1 585789087 VBGLDCNKLQQPKQ-LJQANCHMSA-N 348.410 1.956 30 40 EDEB N#Cc1nccnc1N1C[C@@H]2CCC[C@@]2(COc2ncc(F)cn2)C1 1888843968 JHJYRDAAVOQMPL-SJCJKPOMSA-N 340.362 1.963 30 40 EDEB CC(C)(C)NC(=O)CN1CCCN(C(=O)c2cccc(C#N)c2)CC1 40487824 WSRKSCDKUBDLDQ-UHFFFAOYSA-N 342.443 1.621 30 40 EDEB C=CCNC(=O)C1(NC(=O)c2nccn3ccnc23)CCCCC1 81319068 SEVKVLUARUXICY-UHFFFAOYSA-N 327.388 1.464 30 40 EDEB C=CC[C@H](NC(C)=O)C(=O)N1CCCN(Cc2cscn2)CC1 69620181 PTKQLEBRNGDRDQ-HNNXBMFYSA-N 336.461 1.258 30 40 EDEB C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C(C)(C)C)nn1 8298120 SZUZHJLDPNDBAE-OAGGEKHMSA-N 345.491 1.930 30 40 EDEB biogenic,in-vitro CC[C@@H](CO)NC(=O)NCCCc1nn2c(C)cc(C)nc2c1C#N 42906547 LUYASIIUCKKEQA-ZDUSSCGKSA-N 344.419 1.221 30 40 EDEB Cc1csc(=O)n1CCN1CCN(c2cc(C#N)ccn2)CC1 44714684 AQKVUWNVRULSGE-UHFFFAOYSA-N 329.429 1.307 30 40 EDEB CCS(=O)(=O)CCn1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)n1 75146954 GKJFAXRQKAZDIN-UHFFFAOYSA-N 349.372 1.841 30 40 EDEB CC1=CC(=O)/C(=C\Nc2ccc(-n3cccn3)c(C(N)=O)c2)C(=O)O1 1547200779 FLEFUURNSDVCEY-UKTHLTGXSA-N 338.323 1.297 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1Cl 48374272 GOYTYGIDJDEBTO-UHFFFAOYSA-N 342.804 1.739 30 40 EDEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1 245226813 MQPYKMPMFZXFNB-PIQZMFROSA-N 325.368 1.877 30 40 EDEB C[C@@H](NC(=O)c1cccc(C#N)c1)c1cccc(S(N)(=O)=O)c1 57898097 WPBICNMELYEZIA-LLVKDONJSA-N 329.381 1.697 30 40 EDEB C=CCn1c(N/N=C\c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 33599754 KJYLCMIJDDKURN-WQRHYEAKSA-N 338.371 1.066 30 40 EDEB Cc1nnc(N/N=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1N 4491557 AHDDCMOGLYOSKM-PXNMLYILSA-N 327.304 1.915 30 40 EDEB aggregator CC[C@](C)(CNS(=O)(=O)c1ccc(C#N)cc1)N1CCOCC1 30425462 LQLNQZSDQLWIEZ-MRXNPFEDSA-N 337.445 1.337 30 40 EDEB CC(C)CC[C@]1(C)NC(=O)N(CC(=O)N[C@@](C)(C#N)C2CC2)C1=O 40456717 DXVSEFBOXXMGCV-IRXDYDNUSA-N 334.420 1.542 30 40 EDEB C=CCNC(=O)[C@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl 7477881 XFTZDACNQIRAAP-VIFPVBQESA-N 345.804 1.591 30 40 EDEB CCOC(=O)/C(C#N)=c1/s/c(=C\Nc2ccccc2)c(=O)n1CC 102948336 ZXUHEPSXORTNRD-KYUZXSGBSA-N 343.408 1.017 30 40 EDEB N#CCCN(CCN1CCOCC1)Cc1ccc2c(c1)OCCO2 81530591 XEPPOVIWFJZLPJ-UHFFFAOYSA-N 331.416 1.506 30 40 EDEB COc1cc(/C=N/n2c(S)nnc2-c2cc(C)n[nH]2)ccc1O 13655726 LOTYZVFFHXRXLV-VIZOYTHASA-N 330.373 1.862 30 40 EDEB C/C=C/Cn1c(N/N=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4730445 JRCOWEWAKQRDIQ-DKABEWEPSA-N 338.371 1.445 30 40 EDEB CC(=O)N(Cc1noc(C)n1)[C@@H]1CCN(C[C@H](C#N)CCC#N)C1 89718295 YUXSYBFGVYAZDC-LSDHHAIUSA-N 330.392 1.244 30 40 EDEB C=CCN1CCN(C)C2(CCN(C(=O)c3ccsc3)CC2)C1=O 96230086 RHBMWPBDIMCZHB-UHFFFAOYSA-N 333.457 1.683 30 40 EDEB N#CCN(C1CCCC1)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1 585079820 OYVUQJOKJAYRGC-UHFFFAOYSA-N 341.820 1.896 30 40 EDEB CC1(C)[C@@H](NC(=O)COc2ccccc2C#N)C[C@@H]1N1CCOCC1 603109422 AMYMPZXEJQBSHX-IRXDYDNUSA-N 343.427 1.553 30 40 EDEB CCOC(=O)[C@H](/C=N/S(=O)(=O)c1ccc(C)cc1)[n+]1ccccc1 17105843 UFSRRAFULLCTEZ-HZGBGQKMSA-N 347.416 1.846 30 40 EDEB N#CCC[C@H](C#N)CN1CCC(NS(=O)(=O)c2ccccc2)CC1 55471747 MZRKPSCNCYRRBL-OAHLLOKOSA-N 346.456 1.873 30 40 EDEB C=CCNC(=O)[C@H](C)N(C)CCCCN(C)[C@H](C)C(=O)NCC=C 70039852 WDLMLIBBUUNMAE-IYBDPMFKSA-N 338.496 1.012 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1 5488578 PHJHCUYAXUGQGA-FEFBVGIVSA-N 338.454 1.925 30 40 EDEB CNC(=O)/C(C#N)=N\Nc1[nH]cnc1C(=O)Nc1ccccc1C 5885754 CKJKPRJSZFVYJU-NHDPSOOVSA-N 325.332 1.008 30 40 EDEB COCC/N=C(\N)SCc1nc2sc3c(c2c(=O)[nH]1)CCC3 7286380 JDXBQYPDJGMWPX-UHFFFAOYSA-N 338.458 1.668 30 40 EDEB COc1cccc(CNC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1 7384526 GWYOXFQAMPHWEL-UHFFFAOYSA-N 326.356 1.057 30 40 EDEB Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H]1c1nncn1C 95453375 LSNYYKDWGKEAFB-CYBMUJFWSA-N 331.401 1.521 30 40 EDEB CS(=O)(=O)/N=C(\O)c1ccc(I)c(F)c1 78445757 DWBMZTGDSDHLFV-UHFFFAOYSA-N 343.117 1.695 30 40 EDEB COC(=O)/C(=N/Nc1nnc(C)n1N)[C@H](C#N)c1ccc(Cl)cc1 17197122 PSTOWCVBIURTQA-FLFDVBNFSA-N 347.766 1.202 30 40 EDEB Cn1cnc2c(N3C[C@H]4CN(c5ncccc5C#N)C[C@@H]4C3)ncnc21 1888897600 OBNXKMKUACMSFO-ZIAGYGMSSA-N 346.398 1.203 30 40 EDEB CCN(C)C(=O)c1cnc2n1C[C@@H](NC(=O)C1(C#N)CCCC1)CC2 1565556051 VXNACOUMGXGSTQ-ZDUSSCGKSA-N 343.431 1.490 30 40 EDEB C=CCNC(=O)COc1cccc2c(=O)n(CCOCC)ccc12 4584399 ZXPAVJFVAGNQBT-UHFFFAOYSA-N 330.384 1.719 30 40 EDEB CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)cc1 813471 NCAKKCNSWACNJM-MRXNPFEDSA-N 349.383 1.989 30 40 EDEB C=CCNC(=O)N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1 8300079 BHGNFUUVLLQDHK-FZMZJTMJSA-N 328.372 1.097 30 40 EDEB biogenic,in-vitro COc1ccc(S(=O)(=O)/N=C(\O)c2ncccn2)c([N+](=O)[O-])c1 83937271 VRULGPJIAWXUPA-UHFFFAOYSA-N 338.301 1.087 30 40 EDEB CS(=O)(=O)N1CCC[C@H](C(=O)[C@H](C#N)c2nc3ccccc3o2)C1 106867329 KWKCUQXAAGKXQS-RYUDHWBXSA-N 347.396 1.676 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(CC[S@@](=O)c2ccccc2)c1=O 44040522 VGXOTJUZQFXKAQ-QHCPKHFHSA-N 329.381 1.024 30 40 EDEB C=CCCO[C@H](C)C(=O)NCc1ccc(C(=O)NCCN(C)C)cc1 69416621 IRWFAYOCYKYDEH-OAHLLOKOSA-N 347.459 1.575 30 40 EDEB CCN1CCN(CC(=O)N(CCC#N)CCC#N)c2ccccc21 69588792 PIJYJQKUESQTTB-UHFFFAOYSA-N 325.416 1.989 30 40 EDEB C#CCOc1ccc(CCNC(=O)N[C@@H](C)c2nc(C)no2)cc1 69808524 GFUOLGCASKPSRY-LBPRGKRZSA-N 328.372 1.993 30 40 EDEB C=CCSCC(=O)N1CCN(c2nc(C)nc3c2cnn3C)CC1 69846579 CGASVOFKFBQSGU-UHFFFAOYSA-N 346.460 1.240 30 40 EDEB N#Cc1cc(N2CCC[C@H]2CN2CCC[C@@H]2CO)ccc1[N+](=O)[O-] 97145013 MIXAQMWVQIIIMH-JKSUJKDBSA-N 330.388 1.892 30 40 EDEB Cn1cc(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)nn1 85474079 JJHQTWZWAUBRSH-UHFFFAOYSA-N 338.289 1.646 30 40 EDEB N#CCN1Cc2ccccc2C2(CCN(C(=O)c3ccnnc3)CC2)C1 96242380 ZUIOEQHXPMOICO-UHFFFAOYSA-N 347.422 1.990 30 40 EDEB C/N=C(/NCC(=O)N(C)CC(F)(F)F)NCc1ccc(C)cc1 73403030 QLCSOIHLPOIFGN-UHFFFAOYSA-N 330.354 1.681 30 40 EDEB CCOC(=O)/C(=C\N[C@@H](C)CO)C(=O)c1cc(F)c(F)c(F)c1F 147706803 KMWSNHYFQHCILB-VYVBZAQUSA-N 349.280 1.843 30 40 EDEB CCCCc1c[nH]n(/C(N)=N/CCSCc2nc[nH]c2C)c1=O 5501810 MSCHHMIPJLODNP-UHFFFAOYSA-N 336.465 1.647 30 40 EDEB C=CCNC(=O)CN1CCN(c2nc(-c3ccccc3)ns2)CC1 71850179 CECPOGTVMKDWQB-UHFFFAOYSA-N 343.456 1.629 30 40 EDEB CN(C)S(=O)(=O)c1ccc(CNC(=O)c2ccc(C#N)cc2)s1 11225402 DAASHILNHWVOLE-UHFFFAOYSA-N 349.437 1.800 30 40 EDEB N#Cc1c2n(c(=O)n(C[C@@H](O)c3ccccc3)c1=O)CCCCC2 12852642 JPNJIQWUFPIOPS-MRXNPFEDSA-N 325.368 1.342 30 40 EDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)C42CC2)ccc1O 4380576 JYEFOZOXRGFOIL-PTLPAATBSA-N 338.363 1.932 30 40 EDEB C#CCN1CCN(C(=O)c2cc(N3CCNC3=O)ccc2Cl)CC1 96426507 OCGFBRGAOPNRAK-UHFFFAOYSA-N 346.818 1.261 30 40 EDEB C/N=C1\S[C@H](CC(=O)Nc2ccc(OC)c(OC)c2)C(=O)N1C 7883704 CRVZQUMKWSJXQG-KXEGMRRWSA-N 337.401 1.592 30 40 EDEB CC[C@H]1CN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)C[C@H]1N(C)C 89948396 IZGDJVUKAILMKH-WMLDXEAASA-N 344.459 1.595 30 40 EDEB C#Cc1cccc(NC(=O)C(=O)NC[C@@H](O)c2c(F)cccc2F)c1 72294311 CHHWPNGLDCYULP-OAHLLOKOSA-N 344.317 1.734 30 40 EDEB C=CC/N=C(/NCc1cccc(OC)c1OC)N1CCC[C@H](O)C1 72271947 HELUGUMCPYOUQN-HNNXBMFYSA-N 333.432 1.792 30 40 EDEB N#Cc1ccc(CN2CCN([C@@H]3Cc4ccccc4[C@@H]3O)CC2=O)cc1 97034123 XAFBOPGUDSJCNN-CTNGQTDRSA-N 347.418 1.861 30 40 EDEB CN1CCC[C@H]1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 97145174 UPSWRWVEDACJGW-INIZCTEOSA-N 343.387 1.209 30 40 EDEB CCOC(=O)CCCN1CCN(CCOc2ccccc2C#N)CC1 1616033659 SMEUTUOIOHRBHB-UHFFFAOYSA-N 345.443 1.898 30 40 EDEB Cc1ccc(S(=O)(=O)N2C[C@](C#N)(CO)N[C@@H]3CCCC[C@@H]32)cc1 1772820913 JHWBFOQRAGOJTQ-IXDOHACOSA-N 349.456 1.155 30 40 EDEB COC(=O)C1=CC(=O)C=C(OC)[C@]12Oc1cc(C)cc(OC)c1C2=O 15200231 KMZYINVXZDQCKC-GOSISDBHSA-N 344.319 1.530 30 40 EDEB biogenic N#Cc1ccc(OCCN2CCN(C[C@@H](O)c3ccco3)CC2)cc1 69628641 XNRMDLHILYRFIX-GOSISDBHSA-N 341.411 1.881 30 40 EDEB Cn1ccc(CN2CCN(c3oc(C4CC4)nc3C#N)CC2)cc1=O 52638221 FOKGUBDWRBIZGE-UHFFFAOYSA-N 339.399 1.445 30 40 EDEB C#CCN(C(=O)C1=NO[C@H](c2ccccc2)C1)[C@H]1CCS(=O)(=O)C1 69774543 DXHWZPVWSXVUOQ-HOCLYGCPSA-N 346.408 1.153 30 40 EDEB C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1 56140052 JACFASNVNDJMBH-GFCCVEGCSA-N 333.406 1.190 30 40 EDEB C=CCN(Cc1cc(=O)n(C)c(=O)n1C)[C@H]1CCc2ccccc21 48286217 OKYMDWGIOQVUCK-KRWDZBQOSA-N 325.412 1.760 30 40 EDEB Cc1ccc(S(=O)(=O)N(CCC#N)CCN2CCOCC2)cc1 58431402 AAJJRHUXVDRGRH-UHFFFAOYSA-N 337.445 1.232 30 40 EDEB Cn1c(O)c(C(=O)/C=C/c2cccc3ccccc23)c(=O)n(C)c1=O 5396348 DXJMQOJNUQNVKE-ZHACJKMWSA-N 336.347 1.839 30 40 EDEB Cc1nsc(N2CCCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)n1 75967294 SUXQNZUKKFCJBW-INIZCTEOSA-N 348.476 1.167 30 40 EDEB N#C[C@H](c1ccccc1)N1CCN(CC(=O)NC2CCOCC2)CC1 96444940 WSSZXAPBMGAAPW-GOSISDBHSA-N 342.443 1.164 30 40 EDEB Cc1ccc(I)c(/C(O)=N/S(C)(=O)=O)c1 71892362 WHEWYBFVLQWFFX-UHFFFAOYSA-N 339.154 1.864 30 40 EDEB N#Cc1cc(N2CCC[C@@H]2CN2CCC[C@@H]2CO)ccc1[N+](=O)[O-] 97145010 MIXAQMWVQIIIMH-HZPDHXFCSA-N 330.388 1.892 30 40 EDEB Cc1cc(C)n2nc(CCCNC(=O)CN(C)C(C)C)c(C#N)c2n1 79121994 NJJJJQVXTKGZSE-UHFFFAOYSA-N 342.447 1.607 30 40 EDEB C=CCN(CCc1nc(-c2ccccc2)no1)[C@@H]1CCS(=O)(=O)C1 77284343 YTBMPSYEDMKSJY-OAHLLOKOSA-N 347.440 1.954 30 40 EDEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1 222320929 IAYDKOSTOQHWAU-CAHMRHDXSA-N 337.335 1.982 30 40 EDEB Cc1cc(N)n(S(=O)(=O)c2oc(-c3ccccc3)nc2C#N)n1 96346182 SWQPTTSVCBQHHM-UHFFFAOYSA-N 329.341 1.537 30 40 EDEB C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCC[C@@H](C(=O)NCC2CC2)C1 585101368 CLTDJHLYALNDLR-HZPDHXFCSA-N 335.448 1.222 30 40 EDEB CS(=O)(=O)N1CC(CSc2nc3c(cc2C#N)CCCC3)C1 603314028 XUIJUPJIOIUIPL-UHFFFAOYSA-N 337.470 1.816 30 40 EDEB C/N=C(/NCCc1ccc2c(c1)OCO2)N(C)Cc1cnn(C)c1 1616019040 LVOXSVCWWMVPPA-UHFFFAOYSA-N 329.404 1.399 30 40 EDEB Cc1ccc(C#N)c(N2CCC[C@H](N(C)S(=O)(=O)C3CC3)C2)n1 2086887068 WBBJKBHLKOHOCY-AWEZNQCLSA-N 334.445 1.655 30 40 EDEB Cc1cnc2c(S(=O)(=O)NC(=O)CSCC#N)cccc2c1 40553483 XVACVCZGYDLGHD-UHFFFAOYSA-N 335.410 1.605 30 40 EDEB COc1ccc([C@H]2C[C@@]3(O)NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 4546851 UOJQEHSZVBJXEH-XWGGXCHLSA-N 336.351 1.181 30 40 EDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3c(F)cccc3Cl)[C@]12C#N 103010413 YLVWRANTKLAPGE-XBFCOCLRSA-N 334.738 1.914 30 40 EDEB C=CCN1C(=O)C(=O)N(Cc2cc([N+](=O)[O-])ccc2OC(C)C)C1=O 69486600 APIJROYVKHJRAO-UHFFFAOYSA-N 347.327 1.859 30 40 EDEB COCCN1CCC[C@@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1 71888420 PRNPIVWYNXYLQH-MRXNPFEDSA-N 337.445 1.088 30 40 EDEB COCCN/C(=N/C1CC1)NC[C@@H](c1cccc(OC)c1)N(C)C 71804055 VBSFRQWWOZNNRF-KRWDZBQOSA-N 334.464 1.642 30 40 EDEB C/N=C(/NCc1ccc(SC)c(C)c1)NC[C@@H]1CN(C)CCN1C 97021969 PDOZNEBFDBOYFB-MRXNPFEDSA-N 349.548 1.628 30 40 EDEB C#CCC1(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)CCC1 95444814 KJFADCGZSNFLLO-UHFFFAOYSA-N 326.444 1.643 30 40 EDEB CN(C)C(=O)c1cccc(/C(O)=N/S(=O)(=O)N2CCCCC2)c1 78411358 DBYGHWBNYCKZGF-UHFFFAOYSA-N 339.417 1.424 30 40 EDEB C#CC[C@@H](NC(=O)[C@H](C)Cc1ccc(Br)cc1)C(N)=O 96487458 GVFQTVJSNKGDBC-ZWNOBZJWSA-N 337.217 1.621 30 40 EDEB C=CCN(C(=O)Cc1cn2cccc(C)c2n1)[C@@H]1CCS(=O)(=O)C1 69846545 HKMDVSLLPRVKGQ-OAHLLOKOSA-N 347.440 1.387 30 40 EDEB C[C@@H]1C[C@@H](C)CN(CCNc2ccc(S(N)(=O)=O)cc2C#N)C1 96429179 ATPHPGDABUVWAZ-CHWSQXEVSA-N 336.461 1.595 30 40 EDEB COc1cc(/C=N/N2C(=O)CSC2=S)cc(OC)c1OC 5661082 YYNUNFGXWVOPIO-MKMNVTDBSA-N 326.399 1.907 30 40 EDEB COc1ccc([C@H](c2c(C)nn(C(N)=S)c2O)C(C#N)C#N)cc1 13132703 JSRYEPORTZKFET-AWEZNQCLSA-N 341.396 1.793 30 40 EDEB C=CCCCCCCCC[C@@H]1C(=O)O[C@@H](C(=O)O)[C@@]1(O)C(=O)O 248295252 WQBURULAXWBFLG-BFQNTYOBSA-N 328.361 1.735 30 40 EDEB biogenic,in-vitro CN(C)C(=O)C[C@]1(O)CCCN(CCOc2cccc(C#N)c2)C1 591649405 YWCUUAMHLKEZAG-GOSISDBHSA-N 331.416 1.242 30 40 EDEB C[C@H]1CN(C(C)(C)CNC(=O)COc2ccccc2C#N)C[C@@H](C)O1 22912715 DOOJQIJNTCPMLA-GASCZTMLSA-N 345.443 1.941 30 40 EDEB C=CCN1CCO[C@@H]2CN(C(=O)CCc3cncnc3)CC[C@@H]2C1 1565549093 PSXUMSWRRLBDPJ-IAGOWNOFSA-N 330.432 1.145 30 40 EDEB CC1=NN(C(N)=S)C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1Cl 100527677 AHVDRIOWDVVPHR-OQLLNIDSSA-N 340.752 1.478 30 40 EDEB CC#CCN(CC#CC)S(=O)(=O)c1ccc(-n2cnnn2)c(C)c1 4216438 MRJHJUQHECDARC-UHFFFAOYSA-N 343.412 1.008 30 40 EDEB C#CCN(CC(F)(F)F)C(=O)c1ccc(OC)c(-n2cnnn2)c1 96005633 POKJUAKMBYLOPY-UHFFFAOYSA-N 339.277 1.309 30 40 EDEB C1C[C@@H]2[C@H]3[C@@H]4[C@H]5[C@@H]2[C@H]1O[C@@H]1O[C@]51[C@@H]1[C@@H]2CC[C@H]5O[C@H]6O[C@@]63[C@H]([C@@H]52)[C@H]41 104288648 DANHJNLSSSRGNT-YGSKAXHFSA-N 326.392 1.778 30 40 EDEB C=CCc1ccccc1OC[C@@H](O)Cn1cnc2c(cnn2C)c1=O 42757832 RTVNVHKXLVAHGY-AWEZNQCLSA-N 340.383 1.298 30 40 EDEB CNS(=O)(=O)c1ccc(C)c(C(=O)NCC#Cc2ccccc2)c1 25148887 WZYTWWASRMKUJE-UHFFFAOYSA-N 342.420 1.685 30 40 EDEB C[C@H]1CN(CCOc2ccccc2C#N)CCN1Cc1nccn1C 69486141 HIHUOCGJMZAKTG-INIZCTEOSA-N 339.443 1.877 30 40 EDEB C[C@H]1CC[C@H](C(N)=O)CN1CC(=O)Nc1ccc(C#N)c(Cl)c1 65553456 YPVCEZMRPSJDPY-JQWIXIFHSA-N 334.807 1.736 30 40 EDEB COCc1cc(C)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)c1C#N 408603285 FMMWLNVCLLGIAQ-UHFFFAOYSA-N 341.323 1.966 30 40 EDEB Cc1ccccc1CS(=O)(=O)NCCNc1ncccc1C#N 71897428 YNRPMTSQJYWKOX-UHFFFAOYSA-N 330.413 1.793 30 40 EDEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCN(Cc2ccon2)CC1 72304904 FKLOAIRZXDYRDN-HNNXBMFYSA-N 345.447 1.523 30 40 EDEB C=CCS(=O)(=O)/N=C(\O)[C@H]1CC(=O)N(Cc2ccc(C)cc2)C1 89286996 ZGMGLSFTJHAGQY-AWEZNQCLSA-N 336.413 1.816 30 40 EDEB COc1cc(/C=N\N2C(=O)CSC2=S)cc([N+](=O)[O-])c1O 409345302 LHOBOVLCOLHFCZ-QCDXTXTGSA-N 327.343 1.503 30 40 EDEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)C2(F)CCC2)C3)nc1 585108969 IMSRYSTUDWCSEV-PBHICJAKSA-N 345.374 1.699 30 40 EDEB CNS(=O)(=O)c1cccc(C(=O)Nc2ccc(CC#N)cc2)c1 15029171 ZHMRRWSEEWHUOV-UHFFFAOYSA-N 329.381 1.913 30 40 EDEB Cn1c(N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@H]32)nc2cccnc21 1889175190 RJZAIRAEWSLWTA-GOEBONIOSA-N 345.410 1.950 30 40 EDEB CC#CCn1nc2c(=O)n(-c3ccc(C)c(Cl)c3)ccn2c1=O 2298067742 RMIKPCFKFBXCSQ-UHFFFAOYSA-N 328.759 1.632 30 40 EDEB CCOc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)OC)ccc1O 891640 PRJZILGEUDQRCY-HNNXBMFYSA-N 349.339 1.248 30 40 EDEB C=CCN1C(=O)NC(=O)[C@@H]([C@@H](O)c2cccc(Cl)c2Cl)C1=O 1461672 ZAECQWRKNJVNQQ-KOLCDFICSA-N 343.166 1.907 30 40 EDEB N#Cc1cccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 3429965 QTCCIWLJAYCERX-UHFFFAOYSA-N 337.382 1.006 30 40 EDEB C=C(Br)CNC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 103845775 PKLQSXSLEUHNQU-GHMZBOCLSA-N 343.221 1.577 30 40 EDEB CN1C(=O)N[C@@](C)([C@@H]2CCCN(Cc3ccc(C#N)cc3F)C2)C1=O 76058990 BERFHAKWEOAQEX-KDOFPFPSSA-N 344.390 1.850 30 40 EDEB CS(=O)(=O)/N=C(\O)CCNC(=O)c1ccc(Br)cc1 48479426 VDNXFSHCTAWMDD-UHFFFAOYSA-N 349.206 1.485 30 40 EDEB N#CCCCSc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1 69537525 DFAWBHNDFTYJPT-ZDUSSCGKSA-N 337.449 1.690 30 40 EDEB Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2C#N)cc1 6886433 GMBJPWKVDUTQQW-UHFFFAOYSA-N 344.392 1.888 30 40 EDEB C#CCNC(=O)c1ccccc1NC(=O)c1csc(NC(C)=O)n1 72280687 BTRNTLQZWYXGLQ-UHFFFAOYSA-N 342.380 1.717 30 40 EDEB CC[C@H](C)N/C(N)=N/CCNC(=O)c1ccc(Br)cc1 72280462 INZLQJANJNEPOR-JTQLQIEISA-N 341.253 1.882 30 40 EDEB C=CCO[C@H](C)C(=O)N1CCC(NC(=O)Cc2ccc(O)cc2)CC1 72290033 DEBRYQPAXLWZKT-CQSZACIVSA-N 346.427 1.633 30 40 EDEB N#Cc1ccc(F)c(CS(=O)(=O)N[C@@H](CO)Cc2ccccc2)c1 195573732 VGJVVKCOHPHBIE-MRXNPFEDSA-N 348.399 1.720 30 40 EDEB C=CCN1C(=O)COC2(CCN(C(=O)c3cc(C)on3)CC2)[C@H]1C 96201551 BWBYLDYMOVWWMQ-CYBMUJFWSA-N 333.388 1.391 30 40 EDEB CCOC(=O)[C@@H]1CCCN(C2=NC(=O)[C@H](C#N)C3(CCCCC3)N2)C1 14163061 DVOYRKNCWZOGAV-KGLIPLIRSA-N 346.431 1.590 30 40 EDEB CC1=CC[C@]23O[C@@]2(C)CC[C@H]2[C@@H](CN4CCOCC4)C(=O)O[C@@H]2[C@@H]13 20111237 WZRAIPYAECTCGI-ATDUKWRYSA-N 333.428 1.764 30 40 EDEB biogenic O=C1CC(c2ccccc2)CC(=O)C1=CNCCCN1CCOCC1 100585112 DTWOASOWNLMZPJ-UHFFFAOYSA-N 342.439 1.898 30 40 EDEB CNC(=O)Cn1cnc(/N=C(\O)[C@H]2Cc3cc(C)c(C)cc3O2)n1 80633414 BTGUJOQUGVIJDZ-CYBMUJFWSA-N 329.360 1.233 30 40 EDEB CCN1C(=O)/C(=N/NS(=O)(=O)c2ccccc2)c2ccccc21 109075579 ACBXEXXKZBIOIJ-BMRADRMJSA-N 329.381 1.736 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 5516148 VVVWBRWJFUPBDB-UTBUBNTNSA-N 344.845 1.961 30 40 EDEB CC(=O)N1CCC[C@H]1[C@H]1CCCN1CC(=O)NC1(C#N)CCCCC1 69952068 HNFKXNZYPPTZBE-SJORKVTESA-N 346.475 1.804 30 40 EDEB C=CCNC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 6819621 RSSCTNHXMGKNSN-UHFFFAOYSA-N 344.411 1.655 30 40 EDEB CS(=O)(=O)N1CCC[C@H](Nc2nc(C(F)(F)F)ccc2C#N)C1 96406515 HNPXAUMNZDZLAA-JTQLQIEISA-N 348.350 1.808 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(N(C)C)cn1 75125987 UUPFCWZOIBILEB-UHFFFAOYSA-N 339.399 1.896 30 40 EDEB N#Cc1ccc(S(=O)(=O)CCN2CCC[C@@H]2CN2CCCC2)cc1 81513210 MFJUGMITZNZUPJ-QGZVFWFLSA-N 347.484 1.892 30 40 EDEB CN(CCC#N)C(=O)[C@H](Cc1cccnc1)NC(=O)c1ccccc1 96406025 XWEYHANKXAFOMG-KRWDZBQOSA-N 336.395 1.795 30 40 EDEB CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1 575422063 KPNUHUAKKUPFDQ-LBPRGKRZSA-N 348.421 1.399 30 40 EDEB N#CCc1ccc(OC[C@@H](O)CN2C(=O)[C@@H]3CCCCN3C2=O)cc1 69736847 WKQWMLSAFRLJRN-HOCLYGCPSA-N 343.383 1.309 30 40 EDEB C#C[C@@](C)(CC)OC[C@H](O)CN1CCN(Cc2ccccc2)CC1 22918223 JYMRNMLFRMTEBT-UXHICEINSA-N 330.472 1.984 30 40 EDEB N#Cc1ccsc1NC(=O)CCN1CCC[C@@H](Cn2cncn2)C1 69625278 SLTROFNMTYTSMA-CYBMUJFWSA-N 344.444 1.952 30 40 EDEB N#C[C@@H](C(=O)NC1CCCC1)C(=O)[C@H]1CSCN1C(=O)C1CCC1 101441696 VVGPANWFFIVKTD-ZIAGYGMSSA-N 349.456 1.456 30 40 EDEB Cc1cc(NCC(=O)NC2(C#N)CCCCC2)ccc1-n1cnnn1 29937544 FIZAOFWTRHTFCS-UHFFFAOYSA-N 339.403 1.725 30 40 EDEB CN(Cc1cccc(C#N)c1)C(=O)CN(C)c1ncnc2[nH]cnc12 56766601 LLNMZORKJTZBSS-UHFFFAOYSA-N 335.371 1.319 30 40 EDEB N#Cc1cccc(OCCN2C(=O)c3ccccc3CS2(=O)=O)c1 58306683 QKRRWRLQOKMFRN-UHFFFAOYSA-N 342.376 1.923 30 40 EDEB C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1ccoc1C 3358553 TWDLMEQGFKZFNZ-SECBINFHSA-N 335.389 1.708 30 40 EDEB CN1C[C@H](NC(=O)c2ccc(COc3ccccc3C#N)o2)CC1=O 69488491 PUPKHJTYPWIZDJ-CYBMUJFWSA-N 339.351 1.691 30 40 EDEB Cc1csc([C@H](C#N)C(=O)Cc2csc(N3CCNC3=O)n2)n1 48789277 SSHVFFOEXWXONH-SNVBAGLBSA-N 347.425 1.857 30 40 EDEB C=CCNC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1 409197530 HYGUBNRGMNTVGK-UHFFFAOYSA-N 326.418 1.302 30 40 EDEB CC1(C)Cc2c(C#N)c(OCC(N)=O)nc(N3CCCC3)c2CO1 71281835 AARSJZPCAJZTRA-UHFFFAOYSA-N 330.388 1.269 30 40 EDEB N#Cc1ccc(OC2CN(C(=O)NC[C@H]3CCN(C4CC4)C3)C2)cc1 133443065 ZKJHRISCIHUEHE-OAHLLOKOSA-N 340.427 1.815 30 40 EDEB Cn1cc(CN2CC[C@@]3(CC(=O)N(c4cccc(C#N)c4)C3)C2)cn1 96238884 URYLGGRWPPNTEA-LJQANCHMSA-N 335.411 1.921 30 40 EDEB CNC(=O)[C@@]1(COC)CCCN1C(=O)CCc1ccc(C#N)cc1 591664444 CTPMDXMBXVSGJB-SFHVURJKSA-N 329.400 1.244 30 40 EDEB CCOC(=O)N1CCN(C(=O)Nc2cc(C#N)ccc2OC)CC1 50107612 YXGHCBUACRWRNP-UHFFFAOYSA-N 332.360 1.873 30 40 EDEB Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)cc1 6622032 KYIPDLGKGDDMFL-GIJQJNRQSA-N 340.387 1.759 30 40 EDEB Cc1ccc(S(=O)(=O)N/N=C(\S)NC[C@H]2CCCO2)cc1 419884 HRNAHDNEXKQJNS-LLVKDONJSA-N 329.447 1.243 30 40 EDEB N#Cc1cccnc1N1CCCN(C(=O)COC2CCCC2)CC1 55742452 YQMAHIFCROGHQK-UHFFFAOYSA-N 328.416 1.951 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)c1 48272560 ACURIEKSUQXPMD-UHFFFAOYSA-N 342.424 1.460 30 40 EDEB Cn1c(=O)n(C)c2cc(C(=O)Cn3c(C#N)nc4ccccc43)ccc21 6659188 GNKBZQMZCPWQGZ-UHFFFAOYSA-N 345.362 1.981 30 40 EDEB C=CCNC(=O)c1ccc(OCC)c(S(=O)(=O)NC(C)C)c1 408700659 JULIUJXROSMTIH-UHFFFAOYSA-N 326.418 1.688 30 40 EDEB COc1ccc(C(=O)C2=C3SCCN3C(=O)[C@@H]2CC(=O)O)cc1 62716475 KYSFWRXKSYMGTQ-LLVKDONJSA-N 333.365 1.769 30 40 EDEB Cn1ccnc1[C@@H](NC(=O)c1ccc(C#N)cn1)C1CCOCC1 516099463 BMIZWMUDBQRRGS-HNNXBMFYSA-N 325.372 1.584 30 40 EDEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCCOC 217468191 NPEHFFCPPYFFLX-UHFFFAOYSA-N 328.390 1.298 30 40 EDEB Cc1cccc(C(=O)O/N=C(\N)Cn2nc(C)c([N+](=O)[O-])c2C)c1 36612115 XXFIOHSZZIECTK-UHFFFAOYSA-N 331.332 1.846 30 40 EDEB COC(=O)c1cc(O[C@@H]2CCOC2)cc(B2OC(C)(C)C(C)(C)O2)c1 575444430 GOLJBOHAXNVTFO-CQSZACIVSA-N 348.204 1.940 30 40 EDEB N#Cc1cccc(CN2CCn3cc(CN4CCOCC4)nc3C2)c1 96197287 LSYYCGHPDBZWOZ-UHFFFAOYSA-N 337.427 1.603 30 40 EDEB CN(c1cccc(C#N)c1)[C@@H]1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1 585126141 QDWNADQVRRXUAS-GDBMZVCRSA-N 347.440 1.030 30 40 EDEB Cc1cnn([C@@H]2CCCN(C(=O)CN(C)c3ccc(C#N)cn3)C2)c1 71185899 BTATVVXEZFMDGK-MRXNPFEDSA-N 338.415 1.758 30 40 EDEB CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@@H]1OC(=O)O[C@@H]12 1772591518 ZWNYPEMDTBMSAZ-VGNAKNMJSA-N 340.372 1.057 30 40 EDEB N#Cc1cccc(N2CCN(c3ccc(-n4cccn4)nn3)CC2)n1 1888870111 SYGDFIMVPQQPQV-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB N#CC1(C(=O)N2C[C@@H]3CN(c4ncccn4)CCO[C@@H]3C2)CCCC1 1565545529 IDSMRSKNMZXUKU-LSDHHAIUSA-N 341.415 1.224 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccsc2)c1 40050582 XFGLBWRQJYGSIQ-UHFFFAOYSA-N 345.380 1.227 30 40 EDEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCO[C@H](Cn2cccn2)C1 69392262 QBEWRQLHYMXEBP-HOTGVXAUSA-N 345.447 1.315 30 40 EDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccc(NC(C)=O)cc3)[C@]12C#N 103010407 NOCPUCJCHLNQBH-BPUTZDHNSA-N 339.355 1.080 30 40 EDEB COc1ccc(C(=O)OCC(=O)N(CCC#N)CCC#N)c(F)c1 22886405 FMNHMAHRHXIBMS-UHFFFAOYSA-N 333.319 1.647 30 40 EDEB C=CCSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C 3125265 BXCBTSUDLAUGED-UHFFFAOYSA-N 338.458 1.880 30 40 EDEB CC(=O)N1CCN([C@@H]2CN(Cc3ccc(F)cc3C#N)C[C@H]2C)CC1 107058318 ZDNJTTLPGUUIMY-AUUYWEPGSA-N 344.434 1.682 30 40 EDEB N#CCC[C@H](C#N)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 44892232 SHIAMUHZWCOACU-QGZVFWFLSA-N 346.456 1.578 30 40 EDEB C=CCn1c(SCCNS(C)(=O)=O)nc2ccccc2c1=O 71884061 WCCIHJDEVYMNPY-UHFFFAOYSA-N 339.442 1.224 30 40 EDEB CC(C)(CNC(=O)/C=C/c1cccc(C#N)c1)N1CCS(=O)CC1 72284853 UEAUQLGEQXDIRL-VOTSOKGWSA-N 345.468 1.531 30 40 EDEB C=CCn1c(N2CCNCC2)nc2sc3c(c2c1=O)CCCC3 31947418 CLLONVZPPVELAP-UHFFFAOYSA-N 330.457 1.932 30 40 EDEB C=CCn1c2c(ccc1=O)C[C@H](NC(=O)NCc1cccnc1)CC2 96189709 MRQPDNOYMBGLFF-MRXNPFEDSA-N 338.411 1.786 30 40 EDEB CC1(C)[C@H]2C[C@@H](OS(C)(=O)=O)[C@@]1(C)C[C@H]2OS(C)(=O)=O 245204280 MNGOQUWYJVFNKE-BTQIBKBOSA-N 326.436 1.132 30 40 EDEB CNC(=O)[C@]1(COC)CCCN1C(=O)c1ccc(C2(C#N)CC2)cc1 591665230 KWUGUQAFRYQKGS-LJQANCHMSA-N 341.411 1.609 30 40 EDEB CN(Cc1ccco1)C(=O)CN1CCN(c2cc(C#N)ccn2)CC1 44949621 WDWJSEKJTWSGFR-UHFFFAOYSA-N 339.399 1.327 30 40 EDEB C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12 33913518 KHSCYOFDKADJDJ-CVWVJMLGSA-N 346.379 1.058 30 40 EDEB endogenous,in-man CCOC(=O)/C(=N/Nc1ccc2c(c1)OCCO2)C(=O)C(F)(F)F 5457179 UNIKZLUWQSXGMX-YBFXNURJSA-N 346.261 1.920 30 40 EDEB C=C(Cl)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O 8356302 FUGUNFIZXGNJKF-UHFFFAOYSA-N 344.820 1.701 30 40 EDEB C#CCN1CCC(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)CC1 58420522 BOSNHNVZXLGMIP-AWEZNQCLSA-N 348.468 1.613 30 40 EDEB C[C@@H](C#N)CN(C)C(=O)NCc1ccc(N2CCCN(C)CC2)nc1 65604629 KUHQHOJMIRBONA-HNNXBMFYSA-N 344.463 1.525 30 40 EDEB C=CCN1CCN(C(=O)c2cn(-c3ccc(C)c(C)c3)nn2)CC1 67263086 QKSBXKJNVUIQEB-UHFFFAOYSA-N 325.416 1.828 30 40 EDEB CC/N=C(/NCCc1cc(F)cc2c1OCOC2)N[C@@H](C)COC 73556219 YXDGLUFKFNXSQJ-LBPRGKRZSA-N 339.411 1.825 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(CCOc2ccccc2Cl)c1=O 31456619 OMYJNCYPDBZHKN-UHFFFAOYSA-N 331.759 1.949 30 40 EDEB N#CC1(C(=O)N2CCO[C@@]3(CCCN(c4ncc(F)cn4)C3)C2)CC1 96074875 FIPTTXVDFFGAMY-KRWDZBQOSA-N 345.378 1.117 30 40 EDEB COc1ccc(F)cc1S(=O)(=O)NCC#CCN1CCCCC1 75164803 SPARMQPPZYLNHA-UHFFFAOYSA-N 340.420 1.602 30 40 EDEB N#Cc1cc2c(nc1N1CC(Cn3nc4c(cc3=O)CCC4)C1)CCC2 585604547 MMBZDJNIFLRRTE-UHFFFAOYSA-N 347.422 1.624 30 40 EDEB C=CCn1c(SC/C=C(/C)Cl)nc2c1c(=O)[nH]c(=O)n2C 191460 DKWBVYFKPFEMOD-YVMONPNESA-N 326.809 1.844 30 40 EDEB C=CCNC(=O)COc1ccc(S(=O)(=O)NC(C)(C)C)cc1 6322551 WGEOCVUTHBSYHZ-UHFFFAOYSA-N 326.418 1.444 30 40 EDEB C=CCNC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl 6545177 MAYRMMRESDMPRG-UHFFFAOYSA-N 337.228 1.916 30 40 EDEB C[C@@H]1CC(=O)C2=C(C1)[C@H]1O[C@@H]1[C@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O 100061014 KALVKBCVJGXOKE-MSSOANEUSA-N 342.347 1.046 30 40 EDEB biogenic,in-vitro CCNC(=O)NC(=O)[C@H](C)N1CCCN(c2ccccc2C#N)CC1 52801050 FCUWYJCKIAAAAY-AWEZNQCLSA-N 343.431 1.305 30 40 EDEB CCn1nc2c(cc1=O)CN(CCCOc1ccc(C#N)cc1)CC2 76064440 SVHPHMHZVRVNAY-UHFFFAOYSA-N 338.411 1.962 30 40 EDEB CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 100034925 PYIDGJJWBIBVIA-YYWYGQEZSA-N 348.480 1.724 30 40 EDEB C=CCNC(=S)Nn1c(C)nc2c(cnn2-c2ccccc2)c1=O 2180981 XJCSKIFCRQCSMR-UHFFFAOYSA-N 340.412 1.495 30 40 EDEB COc1ccc([C@H](C#N)N2CCN(c3ccc(C#N)nn3)CC2)cc1 96003732 MPLAHJSKSQHWPS-KRWDZBQOSA-N 334.383 1.744 30 40 EDEB CC/N=C(/NC[C@@H]1CN(C)CCN1C)N(C)Cc1cccc(OC)c1 97013876 LMVYPTFMWVZKLD-QGZVFWFLSA-N 347.507 1.338 30 40 EDEB Cc1nc(CN2CCN(c3ccc([N+](=O)[O-])c(C#N)c3)CC2)no1 97144851 SCGYKGLNDFRHOG-UHFFFAOYSA-N 328.332 1.480 30 40 EDEB CCC[C@@H]1CN(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CCO1 89267459 AVIZXHRKYPLLQE-SJORKVTESA-N 336.480 1.180 30 40 EDEB Cn1c(-c2ccccc2)nnc1[C@H](C#N)C(=O)NCc1cccnc1 89741262 ZVBFQUVKJPDHON-HNNXBMFYSA-N 332.367 1.801 30 40 EDEB C[C@H]1CCCN(/C(N)=N/CCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)C1 230460118 SDQQMDMQBZHUEV-UVPYHEFZSA-N 344.459 1.230 30 40 EDEB N#Cc1ncccc1N1CCN(c2nccc(N3CCCC3)n2)CC1 1889103566 UQMYFKPVEFVPGR-UHFFFAOYSA-N 335.415 1.670 30 40 EDEB N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 4558337 ORZDOVXEOCHZNK-RRFJBIMHSA-O 337.315 1.003 30 40 EDEB C[C@@](O)(C#Cc1ccccc1)CN[C@H](Cc1ccc(O)cc1)C(=O)O 3168777 XTSWXSHBJCZNHD-UYAOXDASSA-N 339.391 1.780 30 40 EDEB N#C/N=C1\CCCN1CC(=O)/N=C/NNc1ccc([N+](=O)[O-])cc1 4723366 PVPJYJMJMRMACL-DTQAZKPQSA-N 329.320 1.042 30 40 EDEB COc1cccc(C(=O)NCCNc2ncccc2C#N)c1OC 47252845 OUSIFXKEVZVVBI-UHFFFAOYSA-N 326.356 1.812 30 40 EDEB CC(=O)N1CCC(C(=O)NCCNc2cccc(F)c2C#N)CC1 42104960 NYBKYLGXEQUYSD-UHFFFAOYSA-N 332.379 1.484 30 40 EDEB C=C(Br)CN1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 105915114 ZHQMZPVSQCKJTR-HNNXBMFYSA-N 346.313 1.622 30 40 EDEB COc1ccc(COC[C@@H](O)CNC(=O)c2ccc(C#N)cc2)cc1 58432252 NGSPOQAZOMQQCZ-KRWDZBQOSA-N 340.379 1.874 30 40 EDEB O=C(O)c1ccc(-c2ccc(/C=N/c3c[nH]c(=O)[nH]c3=O)o2)cc1 13799668 SWFDBADHONLNBV-REZTVBANSA-N 325.280 1.772 30 40 EDEB C[C@@](C#N)(NC(=O)CN1CC[C@H](CNc2ccccn2)C1)C1CC1 65466626 TYNXFJNTPHRDEP-KDOFPFPSSA-N 327.432 1.624 30 40 EDEB COc1ccc(/C=N/N2C(=N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 9048233 XSTIQXRQIZOORZ-QAZYUEIISA-N 325.415 1.178 30 40 EDEB N#Cc1cccnc1N1CCN(C(=O)CN2CCc3ccccc32)CC1 71821691 YNRPKRAAZXMZFX-UHFFFAOYSA-N 347.422 1.665 30 40 EDEB C#CCOc1cccc(NC(=O)Cc2ccc(-n3cnnn3)cc2)c1 71888131 JFPMCFABPGUKBZ-UHFFFAOYSA-N 333.351 1.856 30 40 EDEB N#Cc1nccnc1N1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 79035013 PCGRQGQLFVVAPI-KRWDZBQOSA-N 348.410 1.276 30 40 EDEB COCCS(=O)(=O)/N=C(\O)c1ccc(Br)cc1F 78986297 OZGXPPDJSGBVJQ-UHFFFAOYSA-N 340.170 1.869 30 40 EDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C#N)CO 225642160 YNXXMMKKIFNSKV-QJPTWQEYSA-N 330.203 1.462 30 40 EDEB Cc1nn(C)c(NC(=O)Cn2nc(C(F)(F)F)cc2C)c1C#N 585125125 HRRHTYGGDZHGAY-UHFFFAOYSA-N 326.282 1.763 30 40 EDEB N#Cc1cc(N2CCN(CC(=O)NC3CCCCC3)CC2)ccn1 287915427 ORTMJZCMVPUEAU-UHFFFAOYSA-N 327.432 1.524 30 40 EDEB N#Cc1ccccc1OC[C@H](O)Cn1cc([C@H]2CCCNC2)nn1 603265368 QNQCRWRGXMMWTF-LSDHHAIUSA-N 327.388 1.057 30 40 EDEB C[C@@H]1CCc2c(sc(NC(=O)CN3CCNC(=O)C3)c2C#N)C1 57450392 QEYMHIHABUCLHE-SNVBAGLBSA-N 332.429 1.115 30 40 EDEB CC(=O)N[C@@]1(c2nc(C)no2)CCN(Cc2cc(C#N)ccc2F)C1 591630030 WUYCXMKXHAHHLQ-KRWDZBQOSA-N 343.362 1.626 30 40 EDEB CCOC(=O)C1=C(C)N[C@@](Nc2nccs2)(C(F)(F)F)C1=O 100150055 PTLFIAXGZMMNFD-NSHDSACASA-N 335.307 1.823 30 40 EDEB CC(C)(C)c1noc(CN2CCN(c3cc(C#N)ccn3)CC2)n1 29452074 ARXHMPVRTPKKON-UHFFFAOYSA-N 326.404 1.956 30 40 EDEB N#Cc1c(NC(=O)CN[C@H]2CCc3ncnn3C2)sc2c1CCC2 69739579 PCARFKQZHBTGMC-JTQLQIEISA-N 342.428 1.243 30 40 EDEB C=C1C[C@]23C[C@@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 100067110 SEEGHKWOBVVBTQ-XMKVJNQNSA-N 330.380 1.912 30 40 EDEB biogenic,in-vitro CN1C(=O)N[C@@](C)([C@@H]2CCCN(Cc3cccc(C#N)c3)C2)C1=O 89914274 BTKTVSSNEURAAN-QAPCUYQASA-N 326.400 1.711 30 40 EDEB C/N=C(\NCc1nncn1C)NC[C@H](C)Oc1ccc(Cl)cc1 95963360 MLXUWUVOHIISCN-NSHDSACASA-N 336.827 1.601 30 40 EDEB C=CCN1CC[C@H](N2CCC(CCN3C[C@@H](C)O[C@H](C)C3)CC2)C1=O 225627518 UWMXMDATIAGQML-LMMKCTJWSA-N 349.519 1.985 30 40 EDEB C=CCOc1ccccc1C(=O)N1CCC(N2CC[C@H](O)C2)CC1 585113870 KQLVAUCOVBONPN-INIZCTEOSA-N 330.428 1.923 30 40 EDEB C#CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC 5001113 AIBLTLFBMFCZKZ-MRXNPFEDSA-N 344.367 1.898 30 40 EDEB CCN(CCC#N)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 12139427 FLCTZJPGISNGJG-UHFFFAOYSA-N 340.383 1.860 30 40 EDEB CSc1nc(-c2ccccc2)c(C#N)c(N(CCO)CCO)n1 19820798 KGXKLCIYSGYRRS-UHFFFAOYSA-N 330.413 1.528 30 40 EDEB Cn1ncc2c(N3C[C@H]4CN(c5ccc(C#N)cn5)C[C@@H]4C3)ncnc21 1889149012 VWGBYKRSKGEDDK-ZIAGYGMSSA-N 346.398 1.203 30 40 EDEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 4838471 VBUPJHZBIBGLEF-CATFXYOHSA-N 341.323 1.744 30 40 EDEB N#CCCn1cc(/C=C/C(=O)N2CC[C@H](C(N)=O)C2)c2ccccc21 41128813 WVKARKWDVDVFFB-LFAOLKIESA-N 336.395 1.902 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101306242 ARTZLTQBSZAUPN-NWKFZWBHSA-N 328.390 1.447 30 40 EDEB C=CCNC(=O)NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-] 3513615 AXPWZFDQBHNYJK-UHFFFAOYSA-N 341.707 1.417 30 40 EDEB C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nc2ccccc2c1=O 3521732 COOUECKAEYPAGV-VIFPVBQESA-N 332.385 1.258 30 40 EDEB N#Cc1csc(CN2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1 92045018 OGTLWDJOKZAYHY-AWEZNQCLSA-N 325.459 1.620 30 40 EDEB COC(=O)c1ncn(CN2CCCN(c3ccc(C#N)cc3)CC2)n1 65578712 OXYHNJBOAVQTRF-UHFFFAOYSA-N 340.387 1.106 30 40 EDEB COc1ccc(OC)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408718867 ATZZFHMDBUURQS-MEOLTGEWSA-N 326.352 1.845 30 40 EDEB Cc1noc(CN2CCN(Cc3cn4ccccc4c3C#N)CC2)n1 69625786 NSVGNKQFNUJASQ-UHFFFAOYSA-N 336.399 1.820 30 40 EDEB CCCc1nc(N2CCN(CC(N)=O)CC2)c(C#N)c2c1CCC2 6759401 QQOIEYFTZHHSAB-UHFFFAOYSA-N 327.432 1.002 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)NCCc2ccccc2)C1=O 5817493 VJRHMKVGMWBWCC-CCEZHUSRSA-N 327.384 1.747 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1cscn1 75123589 MEZNUQJQZKKLSI-UHFFFAOYSA-N 330.413 1.911 30 40 EDEB C=CCOc1ccc(C(=O)NCCN2CCN(C(C)=O)CC2)cc1 32928130 AFZQGPWERWVYSH-UHFFFAOYSA-N 331.416 1.145 30 40 EDEB C=CCN(C(=O)[C@]1(C)CC1(Cl)Cl)[C@@H]1CCS(=O)(=O)C1 96412013 ABMGGGWYCHMMKA-KOLCDFICSA-N 326.245 1.772 30 40 EDEB COC(=O)/C(C(=O)c1cc([N+](=O)[O-])ccc1Cl)=C(/C)NN(C)C 149208538 WTAKNNAKLBSKHA-WQLSENKSSA-N 341.751 1.944 30 40 EDEB COCCN1C[C@@H](C)[C@@]2(COCCN(Cc3cccc(C#N)c3)C2)C1 96202378 LERFXFQUKOFQBM-XLIONFOSSA-N 343.471 1.975 30 40 EDEB C[C@@H](NC(=O)CN(C)c1ncnc2[nH]cnc12)c1ccc(C#N)cc1 56752572 MRQPLORNBGFQOY-LLVKDONJSA-N 335.371 1.538 30 40 EDEB C[C@@H]1CCN(S(=O)(=O)CCOC2(C#N)CCOCC2)C[C@@H]1C 1616032714 WLMVLYVLGOUZGN-KGLIPLIRSA-N 330.450 1.383 30 40 EDEB Cc1nnc(C)n1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 4117143 KUVDBKZACFRPSO-MHWRWJLKSA-N 330.348 1.522 30 40 EDEB C=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(C)c21 100893309 NDKMVHKBTRTWST-ZCXUNETKSA-N 343.408 1.774 30 40 EDEB CC(=O)C1=C(O)C(=O)N([C@H](C)C(=O)O)[C@H]1c1ccc([N+](=O)[O-])cc1 20057920 YVBCINGRRSBHPU-KRTXAFLBSA-N 334.284 1.352 30 40 EDEB CCN(CC)c1ccc(NN=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 3072254 MJYPYVYNUGRDBI-UHFFFAOYSA-N 331.376 1.351 30 40 EDEB C[C@H](/C(O)=N/Cc1ccco1)N1CCN(C/C(O)=N/C2CC2)CC1 22800091 UMEDDFBGRLBRLU-CYBMUJFWSA-N 334.420 1.861 30 40 EDEB N#Cc1cccnc1N1CCCN(C(=O)c2cc(C3CC3)[nH]n2)CC1 55741881 QVBAHXMMHOHOCO-UHFFFAOYSA-N 336.399 1.906 30 40 EDEB COc1ccc(C(=O)OCCCC#N)cc1S(=O)(=O)NC1CC1 21730894 PSKJGQHPYVDDHG-UHFFFAOYSA-N 338.385 1.596 30 40 EDEB N#Cc1cnc2ccc(OC(F)F)cc2c1N1CCN(CCO)CC1 72018758 WCQGICRNLHSBBM-UHFFFAOYSA-N 348.353 1.822 30 40 EDEB CCOC(=O)C1=C(COc2ccc(C#N)cc2)NC(=O)N[C@H]1CC 9549313 AYLCYEGYGLDHQB-ZDUSSCGKSA-N 329.356 1.846 30 40 EDEB N#Cc1ccc(NC(=O)C(=O)N2CCC(N3CCCC3=O)CC2)cc1 72275843 QBMIWDYPFVIBJD-UHFFFAOYSA-N 340.383 1.110 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2cccnc2)CC1 70462158 PHRQBGVQAKPQDG-UHFFFAOYSA-N 337.339 1.824 30 40 EDEB Cn1cc([C@@H]2CCN(C(O)=Nc3cnn(-c4ncccn4)c3)C2)cn1 329823100 HJYGHEKQJIPACQ-GFCCVEGCSA-N 338.375 1.431 30 40 EDEB COCCn1nc(C(=O)Oc2ccc(C#N)cc2Cl)ccc1=O 49609461 FEAGODJQEOBILW-UHFFFAOYSA-N 333.731 1.634 30 40 EDEB N#Cc1cccc(CN2CCc3ncc(Cn4cncn4)n3CC2)c1 96196988 JWTJXIJKNFPSGM-UHFFFAOYSA-N 333.399 1.453 30 40 EDEB C#CCCC1(CCC(=O)N[C@H]2CC(=O)N(C)[C@@H]2c2ccnn2C)N=N1 1616001700 YGIPIPPOUBESMS-LRDDRELGSA-N 342.403 1.164 30 40 EDEB Cn1ccnc1CN1CCCN(C(=O)c2sccc2C#N)CC1 69969407 OWIYTTKJQNSNPW-UHFFFAOYSA-N 329.429 1.701 30 40 EDEB C=CCNC(=O)CN1CCC[C@@H](C(=O)N2CCC(F)(F)CC2)C1 2298107049 KVPHAWAYKKMWPL-CYBMUJFWSA-N 329.391 1.258 30 40 EDEB COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cccnc2)c2ccccc21 1889155 NFCRYODHNSIMRK-NXVVXOECSA-N 349.346 1.745 30 40 EDEB CSc1ccc([C@H]2[C@]3(C#N)[C@]4(N=C(N)[C@@]23C#N)OC[C@H](C)O4)cc1 103023799 ZZJGVOXXUJAQLL-YGUKYLDSSA-N 340.408 1.986 30 40 EDEB CCO/N=C(\C)c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1 17696272 GYGVUWAJWIDHCQ-FOWTUZBSSA-N 342.417 1.932 30 40 EDEB N#Cc1cccnc1N1CCN(C(=O)c2n[nH]c3ccccc23)CC1 23806075 RLQRZWSBKMNGLM-UHFFFAOYSA-N 332.367 1.792 30 40 EDEB CC(=O)N1CCC[C@@H]1C(=O)N1CCCN(c2ccc(C#N)cc2)CC1 47138323 VNQZIBUPTYIKDR-GOSISDBHSA-N 340.427 1.608 30 40 EDEB CCOc1ccc2nc(NC3=NCN(CCS)CN3)nc(C)c2c1 20634283 VRBPQDRFSKBMLI-UHFFFAOYSA-N 346.460 1.855 30 40 EDEB N#Cc1ccsc1NC(=O)CN1CCO[C@H](Cn2cccn2)C1 69418663 UXCXUVBSFRSGOT-ZDUSSCGKSA-N 331.401 1.156 30 40 EDEB Cc1ncc2c(n1)CN(CC(=O)N(CCC#N)Cc1ccco1)CC2 69516446 XXYIFFRSYCHZQO-UHFFFAOYSA-N 339.399 1.679 30 40 EDEB COC(=O)CN(CC#N)C(=O)c1ccc(OCC(F)(F)F)nc1 72291709 WLDXGZSTDFFKPI-UHFFFAOYSA-N 331.250 1.161 30 40 EDEB N/C(=N\Cc1c(F)cc(Br)cc1F)N1CCOCC1 187147764 ZYRCZYIAOKGKCA-UHFFFAOYSA-N 334.164 1.874 30 40 EDEB CCN(CC)C(=O)[C@H]1CCCN1S(=O)(=O)CC(C)(C)CC#N 331316021 JBSOJJKVVABMKV-CYBMUJFWSA-N 329.466 1.589 30 40 EDEB C=CCn1c(SCCn2cnc3ccccc3c2=O)n[nH]c1=O 96469779 UJGKBIPISGMQNI-UHFFFAOYSA-N 329.385 1.260 30 40 EDEB CC12CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)C(C(=O)O)(C1)C2 594674361 XFFJPWYZSJGGGN-UHFFFAOYSA-N 342.323 1.464 30 40 EDEB CC[C@H](C#N)S(=O)(=O)N1CCCN(Cc2cscn2)CC1 89941819 CGTFSGONQACESS-CYBMUJFWSA-N 328.463 1.283 30 40 EDEB CCS(=O)(=O)C1(CNC(=O)c2ncc(C#N)cc2Cl)CC1 598382711 GIQFBWLKAMYQDC-UHFFFAOYSA-N 327.793 1.304 30 40 EDEB CC(C)(C)OC(=O)N1CC(n2ccc(B3OC(C)(C)C(C)(C)O3)n2)C1 205420345 LIAOEUXSQREPOS-UHFFFAOYSA-N 349.240 1.974 30 40 EDEB O=[N+]([O-])/N=C(/N/N=C/c1ccc2c(c1)OCO2)Nc1ccccc1 5338358 CMNZJGIBDDZJJH-CXUHLZMHSA-N 327.300 1.999 30 40 EDEB CCN(CC)CCNC(=O)C1CCN(c2ccc(C#N)cn2)CC1 45829328 QNWYACBDKIMEMK-UHFFFAOYSA-N 329.448 1.628 30 40 EDEB C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1)CC(=O)N2 17723345 HVSGUWIPNCBEKB-GFCCVEGCSA-N 341.392 1.978 30 40 EDEB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OC)c1OCC#N 4454609 GLNGPUMZQMPNPK-AWEZNQCLSA-N 345.355 1.789 30 40 EDEB CC(=O)N[C@@H](C)CCc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 32778367 MSGKVAZYSKVZHR-LBPRGKRZSA-N 325.372 1.490 30 40 EDEB CN1CC(=O)N(CCCC(=O)[C@H](C#N)C(=O)Nc2ccccc2)C1=O 102765860 VDSNVVANFOAVID-ZDUSSCGKSA-N 342.355 1.008 30 40 EDEB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(c3ncccc3C#N)CC2)C1 52721479 DOALTZXIPLBXHQ-IYBDPMFKSA-N 341.459 1.580 30 40 EDEB N#Cc1c(Cl)nsc1NC[C@@H]([C@H]1CCOC1)N1CCOCC1 47405399 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VQVBTBBKYPUTDI-UHFFFAOYSA-N 344.286 1.810 30 40 EDEB C[C@H]1CN(CCN(C)C(=O)NCc2ccc(C#N)cc2F)C[C@@H](C)O1 194955385 WDJFCBMHYIONBD-OKILXGFUSA-N 348.422 1.948 30 40 EDEB CN(CCN1CCOCC1)c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 96429383 GVAJETMXHPRDBV-UHFFFAOYSA-N 341.371 1.783 30 40 EDEB Cc1ccc(N2CCC[C@@](O)(c3cn(C(C)C)nn3)C2)nc1C#N 583616820 KRNLCIWUTHSAGY-KRWDZBQOSA-N 326.404 1.922 30 40 EDEB CCOCCN1CCN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)C[C@H]1CC 283880262 VDZWIVARZKLUBV-CQSZACIVSA-N 347.419 1.986 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(Cc2c(F)cccc2[N+](=O)[O-])c1=O 69586718 KKFGUSOVPSUBRR-UHFFFAOYSA-N 330.275 1.312 30 40 EDEB CCOC(=O)C/C(C)=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 4523315 NIQAWKHONFLUIG-LCYFTJDESA-N 329.334 1.202 30 40 EDEB C=CCOc1ccc(C(=O)N2C[C@@H]3C[C@H](CC(=O)NC)O[C@@H]3C2)cc1 1614936582 CYPKQSVQQIMZOF-USXIJHARSA-N 344.411 1.617 30 40 EDEB Cn1cccc1[C@@H](O)CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N 75155163 NWNAVAFWWIZBJL-AWEZNQCLSA-N 346.774 1.338 30 40 EDEB O=C(C[n+]1ccncc1)c1ccc(I)cc1 1666999 BKZSSCPRMVCEEO-UHFFFAOYSA-N 325.129 1.857 30 40 EDEB CS(=O)(=O)Nc1cccc(CNC(=O)c2cccc(C#N)c2)c1 25238803 KCKAFQGUGVJTDP-UHFFFAOYSA-N 329.381 1.860 30 40 EDEB N#Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1 57414841 OKGUCCNKGMWEKN-UHFFFAOYSA-N 348.406 1.955 30 40 EDEB CNC(=O)N(O)[C@H]1N(/N=C/c2cccnc2)C(=S)SC1(C)C 2266546 MVJXXNZOXRYWIH-LYQMGENXSA-N 339.446 1.885 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 5342054 ZIALNHKKHACXGN-SWLSLZBESA-N 328.390 1.447 30 40 EDEB N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 4558340 ORZDOVXEOCHZNK-KKUMJFAQSA-O 337.315 1.003 30 40 EDEB CCOC(=O)c1nc2ccc(C#N)cn2c1I 90470959 YSUULCMRDKEJOX-UHFFFAOYSA-N 341.108 1.987 30 40 EDEB O=C1CCC(/C(O)=N/c2nc3ncccn3n2)=NN1c1ccccc1 71795807 HTHTVSJMYCOQIO-UHFFFAOYSA-N 335.327 1.895 30 40 EDEB CC/N=C(/NCCc1ccc(OC)c(OC)c1)NC[C@](C)(O)CC 75611926 URFCHWVFAVQNDH-GOSISDBHSA-N 337.464 1.962 30 40 EDEB N#CCn1nc2n(c1=O)C(=O)N(c1ccc(Br)cc1)C2 1547200990 FYJWEXGKTFMLGZ-UHFFFAOYSA-N 334.133 1.319 30 40 EDEB Cc1[nH]c(=O)nc(SCC(=O)Nc2ccc(F)cc2F)c1C#N 32776350 CTOCGZMDFIFWDA-UHFFFAOYSA-N 336.323 1.959 30 40 EDEB Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1cccc(C#N)c1 225876052 JVRFKABNIBSGCJ-UHFFFAOYSA-N 336.398 1.947 30 40 EDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 40116177 FJACQRIDUUIQCN-UHFFFAOYSA-N 325.390 1.564 30 40 EDEB CN1CCC[C@H](C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)C1 225480727 UNBNYQGAWHOQHM-KBPBESRZSA-N 329.404 1.060 30 40 EDEB N#Cc1cccc(OCC(=O)N[C@H]2CCCN(c3ncccn3)C2)c1 40553716 VTZFIPJLPNFCJM-HNNXBMFYSA-N 337.383 1.512 30 40 EDEB CCN(CC)S(=O)(=O)N1CCN(Cc2cccc(C#N)c2)CC1 24244126 JIJGYJUVFLZNNG-UHFFFAOYSA-N 336.461 1.262 30 40 EDEB O=c1c(/C(O)=N/c2nc(-c3ccccn3)n[nH]2)cnc2n1CCS2 58406360 SCUREVDDUANWKP-UHFFFAOYSA-N 341.356 1.165 30 40 EDEB CS(=O)(=O)N1CCC[C@@H](C(=O)N(CCC#N)Cc2ccco2)C1 69509334 VWGCHRSLPGYODX-CYBMUJFWSA-N 339.417 1.193 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)Cn1cc(C(N)=O)c(-c2ccccc2)n1 71186437 USRYAXRKQYVTKZ-GOSISDBHSA-N 339.399 1.703 30 40 EDEB N#Cc1cc(S(N)(=O)=O)ccc1N1CCCC[C@@H](N2CCCC2)C1 84350819 YUOWOTQUJXZROK-OAHLLOKOSA-N 348.472 1.660 30 40 EDEB Cc1cc(N2CC[C@H](Nc3ccc([N+](=O)[O-])c(C#N)c3)C2=O)n(C)n1 97379159 KINSNFNUGVZADU-ZDUSSCGKSA-N 340.343 1.726 30 40 EDEB COC[C@@H](CCNS(=O)(=O)c1c(C)cc(F)cc1C#N)OC 601461607 JKFKTSPKUDEXRD-CYBMUJFWSA-N 330.381 1.336 30 40 EDEB N#CC1(C(=O)N2CCC3(CC2)C(=O)NCCN3CC2CC2)CCCC1 1565553088 KDAJMQJGRQVQQW-UHFFFAOYSA-N 344.459 1.273 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 8734055 FUNLGGBTBODBJD-AFAVFJNCSA-N 334.420 1.542 30 40 EDEB O[C@@H]1CO[C@H](C(/C=N/Nc2ccccc2)=N\Nc2ccccc2)[C@@H]1O 104228530 AMMPDFHXMLCNCO-MDHKXMTISA-N 340.383 1.673 30 40 EDEB COc1ccccc1[C@@H](C)NC(=O)CSc1ncc(C#N)c(N)n1 22034531 UURIEVJWBQZSMR-SNVBAGLBSA-N 343.412 1.909 30 40 EDEB CC1=C(C(=O)CN2CCN(c3ccccc3)CC2)N2C=CC=C[C@@H]2N1 1390171 BHNZSAHGRLYPTG-LJQANCHMSA-N 336.439 1.924 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)CN(C)CC1CCN(C[C@H](C)O)CC1 106781187 KOORKBXQWMMEKA-YJBOKZPZSA-N 338.496 1.065 30 40 EDEB Cc1c(/N=N/c2cccc(C(=O)O)c2)c(O)n(CCO)c(=O)c1C#N 100487805 CXPSJNKDJXAEQA-VHEBQXMUSA-N 342.311 1.840 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)Cn1cccn1 44917545 GJOPKZSPAIEEAB-NSHDSACASA-N 327.388 1.197 30 40 EDEB C#CCNC(=O)CNC(=O)[C@H]1CCCCN1Cc1cccc(C)c1 69844145 MWFICMUSEHXNLZ-QGZVFWFLSA-N 327.428 1.215 30 40 EDEB C[C@@H]1CN(C(=O)COC(=O)COc2ccccc2C#N)C[C@@H](C)O1 8184836 UOEUKNIYAPWJRL-CHWSQXEVSA-N 332.356 1.116 30 40 EDEB Cn1cc([C@@H]2C[C@H]2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cn1 71830419 MJTJVJJZGVNWCQ-RBUKOAKNSA-N 349.438 1.740 30 40 EDEB Cc1cccc(S(=O)(=O)N[C@H]2c3ccccc3C[C@@H]2O)c1C#N 95442369 IVLHUJIDHSPISM-RDJZCZTQSA-N 328.393 1.803 30 40 EDEB COC(=O)C1=C(C(C)=O)[C@H](c2cccc([N+](=O)[O-])c2)N2NN=NC2=N1 35147375 JAJWQXARSTZMMZ-LBPRGKRZSA-N 344.287 1.209 30 40 EDEB C=CCc1cc(/C=C2/N=C(S)NC2=O)cc(OC)c1OCC(=O)O 33315797 BULPWEIQBWMTCW-IZZDOVSWSA-N 348.380 1.644 30 40 EDEB CCNC(=O)COc1cccc(CNC(=O)c2ccc(C#N)cn2)c1 78658620 YMBRIBRUKCJMML-UHFFFAOYSA-N 338.367 1.398 30 40 EDEB C[C@](C#N)(NC(=O)CN1CCNC(=O)[C@@H]1c1cccs1)C1CC1 72799894 XUTZFJGGEOVDBI-GOEBONIOSA-N 332.429 1.029 30 40 EDEB NC(=S)N/N=C/Cc1nnnn1-c1ccc(-c2ccccc2)cc1 4369130 WSVNKFIBYBFHNO-WOJGMQOQSA-N 337.412 1.691 30 40 EDEB O=C1C=C/C(=N/Nc2cc(Cl)cc(S(=O)(=O)O)c2O)C(O)=C1 17417526 RQIJHLQABPWAQV-ZSOIEALJSA-N 344.732 1.641 30 40 EDEB COc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c(OC)c1 7615852 UWHBXJVGXOMCJL-UHFFFAOYSA-N 341.367 1.993 30 40 EDEB N#Cc1ccc(N2C[C@@H]3CCN(C(=O)c4ncccc4F)[C@@H]3C2)nc1 1040700392 QWOITYZEJQISSY-DZGCQCFKSA-N 337.358 1.838 30 40 EDEB Cc1nnc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)s1 215763409 VYALFYCNGVHYKQ-UHFFFAOYSA-N 331.386 1.745 30 40 EDEB Cn1ccs/c1=N/C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 102788471 PKDZNMBKIXTCJR-JQIJEIRASA-N 335.410 1.001 30 40 EDEB N#Cc1c(NC(=O)CN2CC[C@@H](C(N)=O)C2)sc2c1CCCC2 52941897 LWTZJPCDWCODGJ-SNVBAGLBSA-N 332.429 1.244 30 40 EDEB N#C[C@H](C(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1 103502748 CWDSSUUCUVSZOD-CQSZACIVSA-N 347.802 1.791 30 40 EDEB Cc1nnc(N2CCN(Cc3nc(C(C)C)no3)CC2)c(C#N)c1C 71840995 YHVLFIMMLNKLAI-UHFFFAOYSA-N 341.419 1.794 30 40 EDEB C[C@@]1(c2ccco2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O 43117284 FLWCKAMGGAZMDB-KRWDZBQOSA-N 325.324 1.997 30 40 EDEB O=[N+]([O-])c1ccc(N2CCOCC2)cc1N/N=C1\CN2CCC1CC2 55129107 XJFCQZVCTPJZIX-KNTRCKAVSA-N 345.403 1.925 30 40 EDEB Cc1nn(C)c(C)c1CC(=O)N1CCN(c2cc(C#N)ccn2)CC1 43483470 XTBDELKXWWONHX-UHFFFAOYSA-N 338.415 1.195 30 40 EDEB Cc1cnn(CCCCCn2c(=O)c(C#N)cn(C3CC3)c2=O)c1 71893959 RAXRIUZMLATXPC-UHFFFAOYSA-N 327.388 1.592 30 40 EDEB Cc1cc(C)n2nc(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2n1 3411934 XFZYAELRZPYZBP-HNNXBMFYSA-N 332.433 1.888 30 40 EDEB C=CCSCC(=O)N1CCc2ccc(S(=O)(=O)N(C)C)cc21 71908786 AFBPQTYWWBBPOI-UHFFFAOYSA-N 340.470 1.745 30 40 EDEB N#Cc1c(CCCNC(=O)NC[C@H]2Cc3ccccc3O2)n[nH]c1N 65440315 GLWBMJFGBLIPBW-GFCCVEGCSA-N 340.387 1.099 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1C 5370183 FIRLGONSTQMHGI-PJHBIWMESA-N 338.454 1.925 30 40 EDEB C=CCN(CC=C)C(=O)CN1CCc2n[nH]c(C(F)(F)F)c2C1 95395077 ARGXDZVPWNERSI-UHFFFAOYSA-N 328.338 1.987 30 40 EDEB CN1CCN(c2ccc(S(N)(=O)=O)cc2C#N)Cc2ccccc21 89382852 XWWWUKPOMTWPGM-UHFFFAOYSA-N 342.424 1.662 30 40 EDEB COC[C@@H](C)N1CCN([C@H]2CCN(c3sccc3C#N)C2=O)CC1 83199304 MUVLUMLNDYGOPX-HIFRSBDPSA-N 348.472 1.378 30 40 EDEB N#Cc1ncn(CC(=O)N2CC[C@](F)(c3cc(F)cc(F)c3)C2)n1 332220666 YBRLPFGWZNWZNG-OAHLLOKOSA-N 335.289 1.525 30 40 EDEB C#C[C@@H](NC(=O)Cc1nnc(-c2ccccc2OC)o1)[C@H]1CCCO1 585117863 BFRYKXVVMUJDDJ-UKRRQHHQSA-N 341.367 1.585 30 40 EDEB CC(=O)N[C@@]1(c2nc(C)no2)CCN(c2ccc(F)cc2C#N)C1 591609997 ZFARLTLJECRUCL-INIZCTEOSA-N 329.335 1.631 30 40 EDEB COC(=O)[C@H]1CCCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)C1 1307287088 FTKCHVRDYUZYKC-ZDUSSCGKSA-N 346.236 1.770 30 40 EDEB C[C@H]1C(=O)N2CCCc3cc(S(=O)(=O)N(C)CCC#N)cc1c32 101079123 HMZODCKVTBSPRK-LLVKDONJSA-N 333.413 1.617 30 40 EDEB C[C@H](C#N)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](C)C#N)c1ccccc12 594378382 OQRXROBZEQDEGG-LPMFXHHGSA-N 336.395 1.823 30 40 EDEB CCOc1ccc([C@H]2C(C(C)=O)=C(C(=O)OC)N=C3N=NNN32)cc1 386558 PLDNBGIGUGRVBP-AWEZNQCLSA-N 343.343 1.700 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1 101318237 MHRLZZDVWWBLTM-PMLWWNAGSA-N 338.454 1.925 30 40 EDEB C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C=C[C@@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 3947477 IXORZMNAPKEEDV-UCRNTKOCSA-N 346.379 1.027 30 40 EDEB CN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 9420572 GDLRQEQKMWKSLJ-VVMFYBRISA-N 342.417 1.095 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2)cc1 9515342 SXEYZTGGDXABHV-UHFFFAOYSA-N 346.383 1.667 30 40 EDEB COc1ccc(/C=N/Nc2nnc(C)n2N)cc1Br 38823133 NPWFRGYTBJKWNR-MKMNVTDBSA-N 325.170 1.517 30 40 EDEB COCCNC(=S)NCCNc1nc2ccc(C)cc2cc1C#N 35313089 NCLRSJQYLIZCFB-UHFFFAOYSA-N 343.456 1.937 30 40 EDEB N#Cc1ccc(C(=O)N2CCn3c(Cn4cncn4)cnc3C2)cc1 96201151 MDRWNGRUWNURLE-UHFFFAOYSA-N 333.355 1.051 30 40 EDEB N#Cc1ccc(N2CC[C@@](O)(Cn3ccnn3)C2)c(C(F)(F)F)c1 585788355 CBRMBDUORGQWQD-AWEZNQCLSA-N 337.305 1.810 30 40 EDEB CCCCNc1cc(C#N)ccc1S(=O)(=O)NCC(C)(C)O 1615051129 XLZBIKYVDKRTAF-UHFFFAOYSA-N 325.434 1.819 30 40 EDEB COCCCNc1cc(C#N)ccc1S(=O)(=O)N(C)CCOC 1615050947 OIAPDFZEGIKCFB-UHFFFAOYSA-N 341.433 1.274 30 40 EDEB COc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc(OC)c1OC 3581859 JYXGKCVSFNFVOY-SQRWCISFSA-N 346.335 1.941 30 40 EDEB CCOC(=O)c1cc(=O)c2c(O)c(C[C@@H]3CO3)cc(C[C@H]3CO3)c2o1 157829 XWPORILQNZQHJZ-NEPJUHHUSA-N 346.335 1.558 30 40 EDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1cccs1 3885605 ZAJWEPDEPSEAPV-UHFFFAOYSA-N 339.380 1.481 30 40 EDEB CC(C)c1nc2c(n1C)CCN(CCC(=O)N(CC#N)CC#N)C2 69528775 QASIWXLVHQQVGR-UHFFFAOYSA-N 328.420 1.167 30 40 EDEB CC[C@@H]1c2ccsc2CCN1c1c(C#N)c(=O)n(C)c(=O)n1C 8774796 VUISNYLHIOAYGI-GFCCVEGCSA-N 330.413 1.531 30 40 EDEB COC(=O)N1CCC[C@H]1/C(O)=N/S(=O)(=O)c1ccc(F)cc1F 67599941 MFVIKVRBPCJQKV-JTQLQIEISA-N 348.327 1.841 30 40 EDEB CCCCOc1ccc(C(=O)N[C@@H](C(=O)OCC#N)[C@@H](C)O)cc1 71921339 AZNIIUFBSNBZHI-IUODEOHRSA-N 334.372 1.411 30 40 EDEB C/N=C(/NCc1cccc(N(C)C)n1)N[C@@H]1CCCn2nc(C)nc21 97021585 WBVIBURCVHQWCL-CQSZACIVSA-N 342.451 1.248 30 40 EDEB CC(=O)N1CCN([C@H]2CN(Cc3cc(C#N)ccc3F)C[C@@H]2C)CC1 76055304 AAOBDRVPHBQHBX-LIRRHRJNSA-N 344.434 1.682 30 40 EDEB CC(C)(C)c1n[nH]c([C@@H]2CN(CCn3cc(C#N)cn3)CCO2)n1 76049938 NBTAQMXLTOYMFB-ZDUSSCGKSA-N 329.408 1.244 30 40 EDEB CC(C)N(C)S(=O)(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 95999883 OGFIZCIUPKHCHH-MRXNPFEDSA-N 336.461 1.454 30 40 EDEB CCOC(=O)c1csc([C@@H](C#N)C(=O)CN2CCCCCC2=O)n1 78442503 MKIJILKWMDVVPU-NSHDSACASA-N 349.412 1.899 30 40 EDEB C=CCc1ccccc1OC[C@@H](O)CN1C(=O)[C@H]2CCCN2C1=O 44891909 YZDFTIVKHZCMHO-LSDHHAIUSA-N 330.384 1.581 30 40 EDEB CCOC[C@@H]1CCN(S(=O)(=O)Cc2cc(C#N)ccc2F)C1 164186042 OMECUISVUCMXFC-CYBMUJFWSA-N 326.393 1.886 30 40 EDEB CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC(=O)O)cc1 4993163 OOFNFRFDQXKJPU-OAHLLOKOSA-N 333.340 1.844 30 40 EDEB CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)c1ccn(C)c(=O)c1 47010246 MNRWVZPWRFTTLV-UHFFFAOYSA-N 338.411 1.461 30 40 EDEB Cc1cc(C)nc([C@@H](C#N)C(=O)[C@H]2CCCN(C(=O)C3CC3)C2)n1 78556502 DYCHZWFPIYUSTI-GJZGRUSLSA-N 326.400 1.918 30 40 EDEB C[C@H](OC[C@H]1CCCO1)C(=O)N1CC(Nc2cccc(C#N)c2)C1 585128483 CDFUWHGPQQPKQA-SUMWQHHRSA-N 329.400 1.765 30 40 EDEB C=CCCCNC(=O)c1cnc(C2=NC(=O)[C@@](C)(C(C)C)N2)c(O)c1 585121691 WGWNHLXZZDHQSO-GOSISDBHSA-N 344.415 1.774 30 40 EDEB CN(CCC#N)S(=O)(=O)N(C)[C@@H]1CCCN(c2ccccc2)C1 71909126 CRZOFMDEHAZPKT-MRXNPFEDSA-N 336.461 1.677 30 40 EDEB N#Cc1cccc(N2CCN(c3nccc(N4CCCC4)n3)CC2)n1 760604672 JFXSOZFDMNSDRK-UHFFFAOYSA-N 335.415 1.670 30 40 EDEB N/C(=N\N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1nonc1N 13940336 NDEBTWBJVXMPLW-REZTVBANSA-N 341.287 1.559 30 40 EDEB Cc1nnsc1C(=O)NCC1CCN(c2nccnc2C#N)CC1 206601418 BCBMZLVJKMBFIA-UHFFFAOYSA-N 343.416 1.155 30 40 EDEB Cc1nnc(NCc2ccccc2S(=O)(=O)N(C)C)c(C#N)c1C 29443294 LLCJRPIYQLBFGJ-UHFFFAOYSA-N 345.428 1.828 30 40 EDEB N#Cc1ccc(S(=O)(=O)Nc2cnn(C3CCOCC3)c2)cc1 96123413 JLECABPZMHPSTH-UHFFFAOYSA-N 332.385 1.907 30 40 EDEB N#Cc1cc(F)ccc1COc1ccc(CC(=O)NCCO)cc1 69737898 UVDINWILRCDVEA-UHFFFAOYSA-N 328.343 1.927 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1ccc(OCC(F)(F)C(F)F)nc1 102765615 RVPLBOIQCIDOAQ-MRVPVSSYSA-N 333.241 1.429 30 40 EDEB C#CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)[C@@H]1CCc2ccccc21 52828143 LILJYAJRKBBDEK-MRXNPFEDSA-N 333.395 1.779 30 40 EDEB COCCN([C@@H]1CCSC1)S(=O)(=O)c1cccc(C#N)c1 46812264 BJCWWPWPFSPPSR-CYBMUJFWSA-N 326.443 1.701 30 40 EDEB CC1=CC(=O)[C@H](C(=O)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)O1 100243772 AUWNJELNHVOCFY-SSDOTTSWSA-N 334.168 1.447 30 40 EDEB Cn1c(=O)n(C)c2cc(C[C@H](C#N)C(=O)NCc3cccnc3)ccc21 61717574 YTYIIAWOLRPEBK-OAHLLOKOSA-N 349.394 1.271 30 40 EDEB COc1cccc2c(C)nc(NC3=NCN(CCS)CN3)nc12 20634375 GJGFVHRXVVUETN-UHFFFAOYSA-N 332.433 1.465 30 40 EDEB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O)C1CC1 58193047 PABUXPAMGWWOBX-ZMZPIMSZSA-N 340.383 1.240 30 40 EDEB Cc1nn(CC#N)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl 4072889 DBOVOQOWFIWVEP-UHFFFAOYSA-N 346.700 1.844 30 40 EDEB CCOc1ncnc2c1CN(CC(=O)Nc1sccc1C#N)CC2 65462400 WADIOWGLYMXWGF-UHFFFAOYSA-N 343.412 1.805 30 40 EDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 6658715 HMZSVFPDKHORKE-TWWIOWFMSA-N 349.437 1.197 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(S(N)(=O)=O)cc1 8703001 OWTRVZNDVVIDQT-UHFFFAOYSA-N 332.341 1.726 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccccc1NCCO 9162812 DTOMVYMYYQYNKX-FZKQIMNGSA-N 347.415 1.691 30 40 EDEB C#CCN(Cc1cccc(C)n1)C[C@@H]1CCCN(S(C)(=O)=O)C1 85824038 HTMXPBMDAXPZLD-INIZCTEOSA-N 335.473 1.497 30 40 EDEB CC(=O)N(Cc1ncc(C)o1)[C@@H]1CCN(C[C@H](C#N)CCC#N)C1 89702317 CSUFRXAXFSMBBQ-JKSUJKDBSA-N 329.404 1.849 30 40 EDEB CC(=O)N/C(=N\OCc1ccc(F)cc1)c1nonc1NC(C)=O 32134787 QHDXFTXXFKCRNK-UHFFFAOYSA-N 335.295 1.182 30 40 EDEB N#Cc1cc(F)c(S(=O)(=O)N[C@H]2CCCC[C@@H]2CN)c(F)c1 195544611 VDGPEQFWGCZQBZ-MFKMUULPSA-N 329.372 1.632 30 40 EDEB Cc1ccc(Cc2nnn(C[C@@H](O)COc3ccc(C#N)cc3)n2)cc1 193427787 MMOCNFCCZCMFJO-QGZVFWFLSA-N 349.394 1.884 30 40 EDEB CS(=O)(=O)NCC[C@@H]1CCCCN1/C(O)=N/CCc1ccco1 330476200 KAUWJUOMURLCCP-ZDUSSCGKSA-N 343.449 1.530 30 40 EDEB CCN(CC)C(=O)[C@@H]1CCCN1S(=O)(=O)CC(C)(C)CC#N 331316022 JBSOJJKVVABMKV-ZDUSSCGKSA-N 329.466 1.589 30 40 EDEB CN(C)C(=O)N1CCC[C@]2(COCCN(c3cccc(C#N)n3)C2)C1 96229105 AJUIPWDCMFOSGN-GOSISDBHSA-N 343.431 1.554 30 40 EDEB Cc1cc(NCC(=O)N[C@@](C)(C#N)C(C)C)ccc1-n1cnnn1 69451187 UVUWUKQERGKQAJ-INIZCTEOSA-N 327.392 1.437 30 40 EDEB C#CCCCC(=O)N1CC(n2nncc2I)C1 1615001564 WCSSVMYMVVCUSB-UHFFFAOYSA-N 344.156 1.070 30 40 EDEB CO[C@@H]1CN(c2nc(C(F)(F)F)ccc2C#N)C[C@H]1c1cnn[nH]1 591630707 WJLFIXDXHWAOFM-GXSJLCMTSA-N 338.293 1.709 30 40 EDEB C/C(O)=C1/C(=O)C(=O)N(CO)[C@H]1c1ccc(Br)cc1 101152682 LGDMGGQTSLOUQJ-BRNRAETOSA-N 326.146 1.683 30 40 EDEB C#Cc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1 23873826 MJGQGBPDQANSMK-UHFFFAOYSA-N 328.349 1.914 30 40 EDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H]1CCc2nccn2C1 75572955 IFQNJXDSFNZIIP-OAHLLOKOSA-N 340.431 1.674 30 40 EDEB CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)c1cccc(C#N)c1 69560553 XJWUOUCICVJWAT-INIZCTEOSA-N 328.416 1.231 30 40 EDEB CCOc1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2O)cc1 3526746 HDBXVMMSIYTNSH-MHWRWJLKSA-N 336.369 1.809 30 40 EDEB N#Cc1ccc(N2CC[C@H](N3CCC(n4cncn4)CC3)C2=O)cc1 69625859 MDJLZZBSVHRCGS-KRWDZBQOSA-N 336.399 1.592 30 40 EDEB C=CCNS(=O)(=O)c1ccc(C(=O)N2CCc3cnccc32)cc1 72288770 IGPUMHFGCODGMZ-UHFFFAOYSA-N 343.408 1.749 30 40 EDEB O=C1CC[C@@H](C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)N1 85558674 AMPPXIHONFASNF-ZDUSSCGKSA-N 340.301 1.482 30 40 EDEB N#Cc1cc(F)ccc1NC(=O)N1CC[C@@H](CN2CCOCC2)C1 97101305 ZCMIWCTZLSHFRH-ZDUSSCGKSA-N 332.379 1.883 30 40 EDEB CC/N=C1/O[C@]2(CN(C(=O)/C=C/c3ccccc3)CC[C@@H]2O)CN1C 257204557 AVDVRAAGBQTTAX-JIESXSRHSA-N 343.427 1.370 30 40 EDEB COCCNC(=O)CN(C)c1ccc(Br)cc1C#N 96501496 UCENPDIXHDYAFK-UHFFFAOYSA-N 326.194 1.520 30 40 EDEB C[C@@H](OC(=O)C1CCN(C(N)=O)CC1)C(=O)Nc1cccc(C#N)c1 14123369 LFKARVOXNDSWDT-LLVKDONJSA-N 344.371 1.219 30 40 EDEB N#Cc1ccc(N2CCCN(c3ncnc4cnccc34)CC2)nn1 2086968371 BALNQGOJSVBGGK-UHFFFAOYSA-N 332.371 1.403 30 40 EDEB C=C(C)Cn1c(NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 287531 RIIHBRVPDGFLHZ-UHFFFAOYSA-N 339.399 1.622 30 40 EDEB COc1c(/C=N/O)c(CCN(C)C(=O)NC(C)C)cc2c1OCO2 100762741 RTBAQOGGQQNOHH-CAOOACKPSA-N 337.376 1.824 30 40 EDEB biogenic COc1cc(OC)cc(C(=O)NCCNc2ccc(C#N)cn2)c1 40512303 XCJMRAHTWYBLCT-UHFFFAOYSA-N 326.356 1.812 30 40 EDEB Cc1c(NN=C2C(=O)CCCC2=O)c(=O)n(-c2ccccc2)n1C 102132240 ZDCUQZQNDCFJJR-UHFFFAOYSA-N 326.356 1.574 30 40 EDEB C=C1[C@@H]2[C@H](O)[C@@H](O)C3=C(C(=O)[C@H](O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C 100643819 RNTOXPVPCAYUEU-PUBVCBFWSA-N 346.423 1.166 30 40 EDEB COC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(Br)cc1 103502884 RPFKMHMLBNRJPG-JOYOIKCWSA-N 339.189 1.923 30 40 EDEB COc1ccccc1CN(CCO)C(=O)Nc1ccn(CCC#N)n1 70039259 UBQCJWHDOQYYNK-UHFFFAOYSA-N 343.387 1.832 30 40 EDEB Cc1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)N(c2ccccc2)N=C1N 18085974 OTQDXMIUWJNDEV-XMHGGMMESA-N 338.327 1.990 30 40 EDEB COCCCNc1nc(N2CCCC2)c2c(c1C#N)CCN(C)C2 13814556 HZXVEVYHVBZAHI-UHFFFAOYSA-N 329.448 1.990 30 40 EDEB N#Cc1ccc(N2CCN(Cn3cc(Br)cn3)CC2)nc1 71833142 ZIJMMGAJEJOYGU-UHFFFAOYSA-N 347.220 1.692 30 40 EDEB C=CCN/C(=N/CC)NC1CCN(S(=O)(=O)C(F)(F)F)CC1 97229908 JUJBXVWSRFCQHF-UHFFFAOYSA-N 342.387 1.042 30 40 EDEB Cc1nc(C(=O)N2CCO[C@H](c3nc(C(C)C)n[nH]3)C2)ccc1C#N 78889470 AYBQNLFNUUDOPQ-AWEZNQCLSA-N 340.387 1.717 30 40 EDEB Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)NC2=C1C(=O)CCC2 86062888 AKTHFJFHZLTZIN-NSHDSACASA-N 343.339 1.985 30 40 EDEB CN/C(=N/Cc1cn(-c2ccc(OC)cc2)nn1)NCc1ccco1 86999383 KAXGONRBPLJJPO-UHFFFAOYSA-N 340.387 1.734 30 40 EDEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1OCC(N)=O 96803923 ASBCFCMCKUQOSA-WXLRXACCSA-N 349.412 1.481 30 40 EDEB C=C1CCN(c2cccc(S(=O)(=O)NCc3ccon3)n2)CC1 1615046399 SYIXAJZIVFMTPZ-UHFFFAOYSA-N 334.401 1.705 30 40 EDEB CN(C)c1ccnc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)n1 1889102919 CFCXSKZZUGMZHR-UHFFFAOYSA-N 349.442 1.625 30 40 EDEB Cc1ccc(CNC(=O)COCC(=O)Nc2ccc(C#N)cc2)o1 13942144 IAAYHSXFLJFLKW-UHFFFAOYSA-N 327.340 1.731 30 40 EDEB O=C(NCC#Cc1ccccc1)c1ccccc1CN1C(=O)CNC1=O 14249797 DTFBPNGFIJNGRP-UHFFFAOYSA-N 347.374 1.520 30 40 EDEB CCn1cnnc1CN/C(=N/C)N[C@H]1C[C@@H](C)N(c2ccccc2)C1 81210924 XREWPABWBZPJFL-CABCVRRESA-N 341.463 1.630 30 40 EDEB C=C(Br)CN1C(=O)C(=O)N(CCc2cccs2)C1=O 69599933 IESGFPMESLCVHI-UHFFFAOYSA-N 343.202 1.990 30 40 EDEB C[C@H]1C[C@@H](C)CN(CCNc2ccc(S(N)(=O)=O)cc2C#N)C1 96429177 ATPHPGDABUVWAZ-BETUJISGSA-N 336.461 1.595 30 40 EDEB CCOCCN1CCN(C(=O)Nc2ccc(OCC#N)cc2)CC1 75610502 JCFVFSYNHMQCEO-UHFFFAOYSA-N 332.404 1.775 30 40 EDEB C=CCn1c(=O)oc(=O)c2cc(I)ccc21 39951621 JMGUYKSORCDNJM-UHFFFAOYSA-N 329.093 1.745 30 40 EDEB C[C@@H]1CN(CN2CC(=O)N(Cc3ccccc3C#N)C2=O)[C@H](C)CO1 78979621 AHPDJOUSGRXFBD-ZIAGYGMSSA-N 342.399 1.389 30 40 EDEB COCC1(C)CCN(/C(=N/C2CCCC2)NCC(=O)N(C)C)CC1 195563388 VIHYSUKWYJSJNG-UHFFFAOYSA-N 338.496 1.711 30 40 EDEB CNC(=O)NC(=O)CCN1CCC(Oc2ccc(C#N)cc2)CC1 96404055 FXHXEAWZAJCZSX-UHFFFAOYSA-N 330.388 1.247 30 40 EDEB NC(=O)C(=NNc1cc(-c2ccccc2)n[nH]1)C1=NC(=O)CS1 254704515 BJWBWMYCACWIIC-UHFFFAOYSA-N 328.357 1.002 30 40 EDEB N#Cc1cc(Br)cc(S(=O)(=O)Nc2cn[nH]c2)c1 90230853 HBHHBLAXHZXAPN-UHFFFAOYSA-N 327.163 1.845 30 40 EDEB C=CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCN(C(C)C)CC3 19448615 FPJDLSIQFDGQNL-UHFFFAOYSA-N 340.427 1.579 30 40 EDEB Cn1ncc2c(NCCNC3=CC(=O)c4ccccc4C3=O)ncnc21 4262828 AODWNTJBLTTYQL-UHFFFAOYSA-N 348.366 1.328 30 40 EDEB biogenic C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCN(C)C)[C@H]3[C@@H]3O[C@@]132 20112063 GGYOTCZVVQRMSK-CZXYUPSJSA-N 336.476 1.663 30 40 EDEB biogenic COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC(=O)O)ccc1O 74488 DCDBOFCYAVZNBE-CQSZACIVSA-N 335.312 1.160 30 40 EDEB Cc1nn(CC(=O)NCC/N=C/c2ccccc2O)c(C)c1[N+](=O)[O-] 2733132 ABFZHHCKOZAZJY-RQZCQDPDSA-N 345.359 1.349 30 40 EDEB N#CCCN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 24579575 HOCAVYJMIXECGX-UHFFFAOYSA-N 343.818 1.922 30 40 EDEB C=CCN(CC=C)C(=O)c1cc(OCC(=O)N2CCCC2)n(C)n1 57355328 MRWJUWXUFDITIL-UHFFFAOYSA-N 332.404 1.236 30 40 EDEB CC(=O)N1CCN([C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2C)CC1 107058260 KUIYCKLSAFGIFE-HNAYVOBHSA-N 326.444 1.543 30 40 EDEB C=CCN(C(=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1)C1CCCC1 69483942 XXOTZLKBLFOGNA-INIZCTEOSA-N 349.475 1.124 30 40 EDEB C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nc2ccccc2c1=O 3521733 COOUECKAEYPAGV-SECBINFHSA-N 332.385 1.258 30 40 EDEB Cc1nc(C#N)c(N2CCN(C(=O)CN(C)Cc3ccoc3)CC2)o1 71821807 KTFVVTKARURDIS-UHFFFAOYSA-N 343.387 1.228 30 40 EDEB CN(C)C(=O)CC1CCN(C(=O)NCC#Cc2ccccc2)CC1 96500537 LTCAODVTYGSISU-UHFFFAOYSA-N 327.428 1.938 30 40 EDEB N#Cc1ccc(C(=O)N2CCNC(=O)[C@@H]2c2ccccc2Cl)nc1 97086602 DDDUZBVWKFQCMX-HNNXBMFYSA-N 340.770 1.920 30 40 EDEB O=C(O)COc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409404669 LQHQBEYRJVDWOF-KUDNYVPYSA-N 340.335 1.291 30 40 EDEB CCOc1cc(/C=N\Nc2nncn2N)cc([N+](=O)[O-])c1OCC 36476564 IMSLWESIOYAKGR-CHHVJCJISA-N 335.324 1.144 30 40 EDEB C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)c1cc(C(=O)O)oc1CC 574273234 AYKZROKZPFMUIM-UWVGGRQHSA-N 329.374 1.410 30 40 EDEB C=CCNC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC 225587315 JWYUPFLHNPKSEV-UHFFFAOYSA-N 326.418 1.180 30 40 EDEB C#C[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1NC[C@H](CC)CCO 1615053380 KIKUIKABJPIUDF-UONOGXRCSA-N 349.456 1.679 30 40 EDEB CN(C(=O)/C=C/c1ccc(OCC#N)cc1)[C@H]1CCS(=O)(=O)C1 31611307 KKKDHFZXKYVULV-GBXSZLQWSA-N 334.397 1.248 30 40 EDEB CN1/C(=C\C(=O)COC(=O)[C@H]2COCCO2)C(C)(C)c2ccccc21 46308599 DVOMWAUGVSVXBG-FNTDYBJHSA-N 345.395 1.826 30 40 EDEB CC(C)[C@@H](CNC(=O)COc1ccccc1C#N)N1CCOCC1 23195759 FDPCFSCLBVOIMI-MRXNPFEDSA-N 331.416 1.410 30 40 EDEB C#CCN1CCC(C(=O)NC(C)(C)CNC(=O)OC(C)(C)C)CC1 69452644 IXNJRFAVFGKINR-UHFFFAOYSA-N 337.464 1.751 30 40 EDEB C=CCn1c(S[C@H](C)C(=O)OC)nnc1[C@@H]1CCS(=O)(=O)C1 48324684 NCTOXPIVQJHDCT-NXEZZACHSA-N 345.446 1.020 30 40 EDEB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(C#N)c1)C2=O 3595871 DRSIQMGRHCIKMG-KZULUSFZSA-N 340.383 1.997 30 40 EDEB N#Cc1ccc(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc1 14114206 GIKJVFFEVCAMFO-UHFFFAOYSA-N 326.400 1.922 30 40 EDEB Cc1ccc(OC[C@@H](O)COc2ccc(C#N)cc2)c([N+](=O)[O-])n1 8710560 YEHCESXNRYMQAM-ZDUSSCGKSA-N 329.312 1.989 30 40 EDEB CC(=O)N1CCN(CCNc2c(C#N)cnc3c(C)cccc23)CC1 96424105 KKIWSOVOZVEPTH-UHFFFAOYSA-N 337.427 1.991 30 40 EDEB Cc1nnc(NCCCn2nc3n(c2=O)CCCC3)c(C#N)c1C 71819377 HGLXTRLCWLWGCK-UHFFFAOYSA-N 327.392 1.162 30 40 EDEB C=CCOc1ccccc1C(=O)NCCCN1C(=O)NC(C)(C)C1=O 75138873 RFQYAZIFXZXHCU-UHFFFAOYSA-N 345.399 1.702 30 40 EDEB C=CCn1c(SCCCC#N)nnc1[C@H]1CCS(=O)(=O)C1 48355697 ZHKHDWVLGISOOD-NSHDSACASA-N 326.447 1.762 30 40 EDEB COc1ccc(S(=O)(=O)N=C2NCN(C3CCCC3)CN2)cc1 40387096 VBEGRNZNXAKTBG-UHFFFAOYSA-N 338.433 1.092 30 40 EDEB C[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)c1ccc(C#N)cn1 96422419 FFZTVQWUQDSENT-INIZCTEOSA-N 349.438 1.894 30 40 EDEB Cc1cc(N2CCN(c3oc(C4CC4)nc3C#N)CC2)nc(N)n1 47461159 ZXPMUCGJVZECJV-UHFFFAOYSA-N 325.376 1.431 30 40 EDEB C=CCn1c(N)c(C(=O)NCCOC)c2nc3ccccc3nc21 16756912 URBLQCLYBZTIOU-UHFFFAOYSA-N 325.372 1.729 30 40 EDEB COCc1cn(C2C[C@@H]3CC[C@H](C2)N3c2nccnc2C#N)nn1 1888843610 HBFZVOZRMBZHSR-PBWFPOADSA-N 325.376 1.459 30 40 EDEB N#Cc1ccc(N2C[C@H]3CN(c4ncnc5[nH]cnc45)C[C@@H]3C2)nc1 1888918112 VIBFSQDIZCMQDH-STQMWFEESA-N 332.371 1.192 30 40 EDEB CCCc1nnsc1C(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225800721 QHCJCIJQGIFSNS-SNVBAGLBSA-N 344.400 1.446 30 40 EDEB O=S1(=O)N=C(N(CCO)/N=C/c2cccc(O)c2)c2ccccc21 92125 MLYYTNJDCWJZEB-GZTJUZNOSA-N 345.380 1.170 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 101317383 BWVZMJNUGVSKPH-NWKFZWBHSA-N 344.845 1.961 30 40 EDEB N#Cc1cccc(OCCN2C(=O)C(=O)N(C3CCCC3)C2=O)c1 53235335 JGWFNXYOSYYUPS-UHFFFAOYSA-N 327.340 1.670 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 101317379 BWVZMJNUGVSKPH-JMTOIOOESA-N 344.845 1.961 30 40 EDEB COc1ccc(CCN2CCN(CC(=O)N(C)CCC#N)CC2)cc1 58200941 ORZQIKBSEAQZMH-UHFFFAOYSA-N 344.459 1.227 30 40 EDEB CCC(C)(C)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 58295155 CHMLXFCHLGWEIT-SFHVURJKSA-N 342.399 1.630 30 40 EDEB N#Cc1ccc(N2CCN(CC(=O)Nc3nncs3)CC2)c(F)c1 58354628 VFPGWJYHTCYGDN-UHFFFAOYSA-N 346.391 1.310 30 40 EDEB C=CCn1c(S)nc2cc(C(=O)NCc3ncon3)ccc2c1=O 69977289 CXKRKTFLIRGGLZ-UHFFFAOYSA-N 343.368 1.184 30 40 EDEB C#CCN(Cc1ccc(F)cc1)Cc1nc2c(cnn2C)c(=O)[nH]1 65415466 LLVAPMBZCHLIDO-UHFFFAOYSA-N 325.347 1.431 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 5342053 ZIALNHKKHACXGN-UTBUBNTNSA-N 328.390 1.447 30 40 EDEB CN1CCN(C(=O)CC2CCN(Cc3cc(C#N)cs3)CC2)CC1 93143013 FAZKYUQKWYSCMW-UHFFFAOYSA-N 346.500 1.996 30 40 EDEB CC(=O)c1cc(/C(O)=N/S(=O)(=O)N2CCc3ccccc32)n(C)c1 83815645 AFPVOLRUMSEPOG-UHFFFAOYSA-N 347.396 1.840 30 40 EDEB COc1c([C@H]2CCCN2CCC(=O)N(CC#N)CC#N)c(C)nn1C 72253798 KJAXNJJLGHYODM-CQSZACIVSA-N 344.419 1.140 30 40 EDEB COc1cc([N+](=O)[O-])cc(/C=N/n2c(=S)[nH]nc(C)c2=O)c1O 34738826 GRMSUBUJRBMRLW-WLRTZDKTSA-N 337.317 1.114 30 40 EDEB N#Cc1cnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c(Cl)c1 374568200 AVAJWBUASUOPQY-UHFFFAOYSA-N 340.836 1.611 30 40 EDEB C=CCOc1ccccc1C(=O)N1CCO[C@@H](Cn2ccnn2)C1 585130874 FCGJOIJBXKUPSV-CQSZACIVSA-N 328.372 1.384 30 40 EDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 6849732 LUUWYZOPNTXYDD-FJOSAAFMSA-N 338.454 1.694 30 40 EDEB CN(CC1CN(c2ncc(C#N)cc2Cl)C1)S(=O)(=O)C1CC1 1888849774 IGKQNZMCEUGHDU-UHFFFAOYSA-N 340.836 1.467 30 40 EDEB Cc1c(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)cnn1C 26021699 YJOHVBVLPLPCAT-UHFFFAOYSA-N 327.363 1.702 30 40 EDEB COc1ccc(Cl)cc1N/C(N)=N\c1nc(C)c(CC#N)c(=O)[nH]1 20555620 VXAUMZAUVONNGN-UHFFFAOYSA-N 346.778 1.865 30 40 EDEB C=CCNC(=O)CN1CCN(c2ncnc3sc(C)c(C)c23)CC1 57383434 IEGDJQWSXHUDOE-UHFFFAOYSA-N 345.472 1.732 30 40 EDEB N#C[C@H](NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)[C@H]1CCOC1 58313004 MFVLQKDPMJVXJT-WFASDCNBSA-N 332.360 1.832 30 40 EDEB C[C@@H]1CCC[C@@H](C)N1C(=O)CO/N=C(/N)CN1CCOC(C)(C)C1 69897801 XYPYEYHGVWQFAR-ZIAGYGMSSA-N 340.468 1.176 30 40 EDEB C=CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 4503529 MHARUWMJHILDBP-UHFFFAOYSA-N 344.820 1.277 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1 5488997 MHRLZZDVWWBLTM-FEFBVGIVSA-N 338.454 1.925 30 40 EDEB C#CCN1CCC(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCSC2)CC1 72277304 MRBLIGGUYXVHKW-SJORKVTESA-N 336.501 1.845 30 40 EDEB CNC(=O)[C@@H]1CCCN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)C1 76063241 HLWSQNKBKCWTGS-LLVKDONJSA-N 339.355 1.977 30 40 EDEB CCOCCC/N=C(/NCCCOC)N(C)Cc1cnn(C)c1 78813552 SGNVQZLUOTUICR-UHFFFAOYSA-N 325.457 1.261 30 40 EDEB CC(C)(C)[C@@H](C#N)NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 75094359 KEGFNXSKDBRHMI-FZKQIMNGSA-N 342.399 1.508 30 40 EDEB C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)C1=O 409138028 YXSGSOVHBJSGKX-XYOKQWHBSA-N 346.339 1.627 30 40 EDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1O 222247620 FPTBVGCSCOBTBZ-SZMDQEDQSA-N 338.363 1.788 30 40 EDEB N#C[C@]1(NC(=O)[C@H]2CC(c3cc(F)ccc3F)=NO2)CCSC1 69699521 RTSLWFSJISEFGW-UKRRQHHQSA-N 337.351 1.973 30 40 EDEB C#CCNC(=O)CC(=O)NCCOc1cccc(Cl)c1Cl 96000708 PKBIPNJLWWJBBG-UHFFFAOYSA-N 329.183 1.628 30 40 EDEB CN(/N=C1/C(=O)Nc2ccccc21)C1=NS(=O)(=O)c2ccccc21 79458 ZJQXSDUPRRANTH-UHFFFAOYSA-N 340.364 1.424 30 40 EDEB C=CCN(CCc1ccccc1)C(=O)CCc1c(C)[nH]c(=O)[nH]c1=O 58181717 OOBANOXATCRNKR-UHFFFAOYSA-N 341.411 1.562 30 40 EDEB CCCCCCCCn1c(NCCN)nc2c1c(=O)[nH]c(=O)n2C 2250313 WDLWJLPLZYLKRN-UHFFFAOYSA-N 336.440 1.154 30 40 EDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@]12C#N 4427567 HWKYPXMEMPTAHC-UAGQMJEPSA-N 337.383 1.572 30 40 EDEB Cc1c(CN2CCC[C@H]2C(=O)N2CCSCC2)cc(C#N)n1C 92672602 RWNKHPHLVADFSA-INIZCTEOSA-N 332.473 1.745 30 40 EDEB Cc1ccn(CC(=O)N2CCC[C@H](C(F)(F)F)C2)c(=O)c1C#N 97094707 LSWHHHBZHLUXSC-NSHDSACASA-N 327.306 1.829 30 40 EDEB CNS(=O)(=O)c1ccc2c(c1)N(C(=O)c1cccc(C#N)c1)CC2 76022939 IUTVKKHRDHHOPJ-UHFFFAOYSA-N 341.392 1.669 30 40 EDEB COCCCN/C(=N/[C@@H](C)c1cccs1)NCCS(C)(=O)=O 95948124 GMWDEVJMCKWKPP-LBPRGKRZSA-N 347.506 1.425 30 40 EDEB CN(CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1)C1CCC1 95987280 UFSZVESMNMDXKU-OAHLLOKOSA-N 332.473 1.941 30 40 EDEB C=CCOC[C@@H]1CN(C(=O)NCc2cccnc2)Cc2nccn2C1 96187853 BFANCKOMIBJGPJ-INIZCTEOSA-N 341.415 1.822 30 40 EDEB N#Cc1ccc(C(F)(F)F)c(N2CC[C@@](O)(Cn3ccnn3)C2)c1 585788550 FJSSWTPGJVWUBJ-AWEZNQCLSA-N 337.305 1.810 30 40 EDEB N#Cc1cccnc1NCCNS(=O)(=O)c1ccc(C(=O)O)cc1 917897161 WSOWWGTVGQZOIY-UHFFFAOYSA-N 346.368 1.042 30 40 EDEB C#CCN1CCC(C(=O)NCCNC(=O)c2ccc(C)c(F)c2)CC1 65574989 NKHGJCIDGQTFMS-UHFFFAOYSA-N 345.418 1.325 30 40 EDEB COC(=O)c1cc(=O)nc(N/N=C\c2cc(OC)ccc2OC)s1 5386854 ZSNBLVCKFWGBCO-PXNMLYILSA-N 349.368 1.753 30 40 EDEB O=[N+]([O-])c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1 190970 PKDZQUMXYRFZLN-OQLLNIDSSA-N 330.325 1.667 30 40 EDEB N#CCn1c(CSc2nnnn2C2CC2)nc2ccccc2c1=O 8388635 YDKUHCBSKWPBFL-UHFFFAOYSA-N 339.384 1.534 30 40 EDEB Cc1csc([C@@H]2CN(CC(=O)N(CCC#N)CCC#N)CCO2)n1 65474377 SVSHFLFGANBTER-AWEZNQCLSA-N 347.444 1.481 30 40 EDEB C[C@@]1([C@H]2CCCN(Cc3ccc(F)cc3C#N)C2)NC(=O)NC1=O 76059363 BYAFBUBIZOKKOG-GUYCJALGSA-N 330.363 1.507 30 40 EDEB CCOc1ccc(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)cn1 225802499 KGUDSAMXSAWCMP-CYBMUJFWSA-N 339.355 1.435 30 40 EDEB C=C(Cl)CS(=O)(=O)N1CCNC(=O)[C@@H]1c1ccccc1F 195578856 AOZHFZDUJVAERF-LBPRGKRZSA-N 332.784 1.381 30 40 EDEB C=CCN1CC[C@H](N2CCC(CCN3C[C@H](C)O[C@H](C)C3)CC2)C1=O 225627582 UWMXMDATIAGQML-SCTDSRPQSA-N 349.519 1.985 30 40 EDEB C=CCN1CCN([C@@H](CCCC)c2nnnn2C[C@@H]2CCCO2)CC1 19502130 BGICORVRWRUROY-IRXDYDNUSA-N 348.495 1.887 30 40 EDEB CC(C)C[C@H](C#N)NC(=O)c1nc(S(C)(=O)=O)n2ccccc12 69773939 ISFWWLLWVFLLBT-LLVKDONJSA-N 334.401 1.406 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](C)N1CCCC1 52641320 AOACXUXLFQAVRX-GFCCVEGCSA-N 330.432 1.397 30 40 EDEB CCOc1cc(/C=N/n2c(C)nnc2SCC(=O)O)ccc1O 27525667 SOIAWIGZUXWGQC-VIZOYTHASA-N 336.373 1.750 30 40 EDEB COC(=O)CSc1n[nH]c(N/N=C(/C)c2ccc3c(c2)OCO3)n1 6854976 IHBCRUOSWCHCKX-PXNMLYILSA-N 349.372 1.635 30 40 EDEB CN(CC(=O)NC1(C#N)CCCC1)[C@@H]1CCN(c2ccccc2)C1=O 71893024 OPXYGJDDZKDEAC-MRXNPFEDSA-N 340.427 1.676 30 40 EDEB CCC(CC)C(=O)N1CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1 32829800 WHBZRBGGGJPPRL-UHFFFAOYSA-N 331.376 1.946 30 40 EDEB N#C[C@@H](C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1)c1ccc(F)cn1 80419614 SNNGEFRSRIFBJM-PSASIEDQSA-N 329.253 1.808 30 40 EDEB CCCS(=O)(=O)N1CC[C@@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 96238862 RQCRTQKJWXWFRC-QGZVFWFLSA-N 347.440 1.727 30 40 EDEB C#CCNC(=O)[C@H](C)N1CCN(c2ccnc(-c3ccccc3)n2)CC1 72275089 ISISPQITKVFDKE-INIZCTEOSA-N 349.438 1.404 30 40 EDEB Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC(C)CC3)CC2)o1 31582822 GFXFILLWQYCXBG-UHFFFAOYSA-N 331.420 1.235 30 40 EDEB C=CCc1ccccc1OC[C@H](O)Cn1cnc2c(cnn2C)c1=O 42757834 RTVNVHKXLVAHGY-CQSZACIVSA-N 340.383 1.298 30 40 EDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cccc(F)c1)N2 105627812 WFOJMTYPSMTFFL-FMIVXFBMSA-N 329.331 1.745 30 40 EDEB C/C(=N\CCN1CCOCC1)c1c(O)c2ccccc2n(C)c1=O 104826230 NERSFQFTPRSIPR-CPNJWEJPSA-N 329.400 1.385 30 40 EDEB C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=C[C@@H]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)O)[C@H]2O 100069440 SLSYEBAZQRZQID-ZOFBORANSA-N 346.379 1.027 30 40 EDEB biogenic,in-vitro COCCCn1c(=C(C#N)C#N)s/c(=C\c2cccc(C)c2)c1=O 3362121 FSWABJDRZQGIBW-YBEGLDIGSA-N 339.420 1.281 30 40 EDEB CCOC(=O)N[C@@H](/C(O)=N/S(=O)(=O)c1cccnc1)C(C)C 48532794 OGNLRCIUGSQOPY-LLVKDONJSA-N 329.378 1.498 30 40 EDEB C=CC[C@@H]1N(Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]12O3 4028729 RUHYDWNDMDUEBL-XZLOLGPPSA-N 325.364 1.998 30 40 EDEB biogenic CC(=O)N1CCCN([C@H]2CN(Cc3ccc(C#N)cc3)C[C@H]2C)CC1 78896281 LLCLZRQKGBHKAC-UZLBHIALSA-N 340.471 1.933 30 40 EDEB CN1CCO[C@@H]2CN(Cc3ccc(C#N)cc3Br)C[C@@H]21 97047163 OGGAAXSTHARIHU-LSDHHAIUSA-N 336.233 1.836 30 40 EDEB CSc1cc(C/N=C(/N)N2CCN(c3nccs3)CC2)ccn1 95983448 PPSQTEYNTZKYSG-UHFFFAOYSA-N 348.501 1.897 30 40 EDEB COc1cccc(C(=O)O/N=C(\N)Cn2nc(C)c([N+](=O)[O-])c2C)c1 36612093 CNNNQFFXPXZCFS-UHFFFAOYSA-N 347.331 1.546 30 40 EDEB COCCOc1ccc(/C(O)=N/S(=O)(=O)c2cnn(C)c2)cc1 78984587 BUFSBFMBOJMUHR-UHFFFAOYSA-N 339.373 1.139 30 40 EDEB C=C(C)C[C@H](C)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)OC(C)(C)C 585087234 LBBZYGFHMBHQMQ-STQMWFEESA-N 345.461 1.556 30 40 EDEB N#Cc1cccc(NC(=O)N2CCS(=O)(=O)C[C@H]2C2CCC2)c1 585118993 LRDFDMATUVTZKH-HNNXBMFYSA-N 333.413 1.989 30 40 EDEB C=CCOc1ccc(NC(=O)[C@]23C[C@H]2CCN(C)S3(=O)=O)cc1 260842880 YHRULXNXBQHLSL-WBMJQRKESA-N 336.413 1.614 30 40 EDEB C[C@@H](CNC(=O)CSCC#N)N1CCN(c2ccccc2)CC1 58357730 KIXUZQLZKFIOEW-HNNXBMFYSA-N 332.473 1.570 30 40 EDEB CCCCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 306147309 WXUWOACRYZHYQL-YXMSTPNBSA-N 336.494 1.660 30 40 EDEB CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1sc2c(c1C#N)CCC2 44356990 YPKDLPSFCLNQPA-NSHDSACASA-N 339.442 1.471 30 40 EDEB CCOc1cc(C#N)ccc1OCC(=O)N[C@H]1CCCCNC1=O 40521884 IHTAPOFRESHZQY-ZDUSSCGKSA-N 331.372 1.121 30 40 EDEB N#CCc1ccc(OC[C@@H](O)Cn2nc(-c3ccco3)oc2=O)cc1 40501844 JGEDHTHUROFCNS-ZDUSSCGKSA-N 341.323 1.602 30 40 EDEB C[C@@]1(C2CC2)NC(=O)N(C[C@@H](O)COc2ccc(C#N)cc2)C1=O 21559153 DDTIWGYNTGLZBC-DYVFJYSZSA-N 329.356 1.018 30 40 EDEB NC(=S)N/N=C/c1ccc(OC(=O)COc2ccccc2)cn1 6575472 ZFVVIAZMYUDWHW-QGMBQPNBSA-N 330.369 1.233 30 40 EDEB CN1CCN(c2cc(CNC(=O)c3ccc(C#N)cc3)ccn2)CC1 47398237 PMDUZWAWOBKXEW-UHFFFAOYSA-N 335.411 1.635 30 40 EDEB CC(C)=N/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc3c(c2)OCO3)S1 4689247 MVEKCDMFBBQNID-LBPRGKRZSA-N 348.384 1.727 30 40 EDEB COc1ccc(C=NNc2ncc(F)c(N3CCOCC3)n2)cc1 408730874 VBGDCUJTAYIMPE-UHFFFAOYSA-N 331.351 1.907 30 40 EDEB C[C@@H]1CCCN(S(=O)(=O)NCCNc2cccc(F)c2C#N)C1 32934558 DIGZYMTYMRMEPK-GFCCVEGCSA-N 340.424 1.676 30 40 EDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C#N)C(=O)O 218189569 DLJNQJANXXECAL-JBLDHEPKSA-N 344.186 1.554 30 40 EDEB CC[C@@H](CO)N1CCN([C@H]2CCN(c3sccc3C#N)C2=O)CC1 83214147 WJLXICVXCRWMIB-GJZGRUSLSA-N 348.472 1.114 30 40 EDEB CCOC(=O)c1cc(-c2ccc(OC)c(OC)c2)nn(CC#N)c1=O 225964321 UGIFQAZCWCZICH-UHFFFAOYSA-N 343.339 1.628 30 40 EDEB CC[C@H]1CN2CCC[C@@H]2CN1C(=O)C(=O)Nc1cc(C#N)ccc1C 190348896 WMQVBBDIFWZKBD-JKSUJKDBSA-N 340.427 1.890 30 40 EDEB CS(=O)(=O)N1CCC[C@@]12CCCN(C(=O)c1ccc(C#N)cc1)C2 96071520 QWXOTOMFAWAAJO-QGZVFWFLSA-N 347.440 1.588 30 40 EDEB N#CCCCS(=O)(=O)NC1CCN(c2ccc(C#N)cc2)CC1 96405537 PBQAHTAIOZQEPK-UHFFFAOYSA-N 332.429 1.750 30 40 EDEB C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(Cc1nccn1C)C2 96076959 QKGKVOBNLGVIAP-SFHVURJKSA-N 331.464 1.103 30 40 EDEB N#Cc1ccc(NCC(=O)N2CC[C@@H](n3cc(C4CC4)nn3)C2)cc1 585127637 GCRGWVZQYYFTLN-MRXNPFEDSA-N 336.399 1.913 30 40 EDEB CO[C@@H]1C[C@@H](c2ncc[nH]2)N(S(=O)(=O)c2ccc(C#N)c(C)c2)C1 591617712 IQWOOYYZJAUNCE-HIFRSBDPSA-N 346.412 1.741 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(Cc2nccn2CC(F)(F)F)c1=O 57747937 JAPPTDGXXWHTHM-UHFFFAOYSA-N 339.277 1.024 30 40 EDEB N#Cc1ccc(F)c(CNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)c1 80793604 PJJDWFULWFKVNY-CQSZACIVSA-N 341.342 1.955 30 40 EDEB COCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OC 202760360 WTLXEACDUCCXMA-UHFFFAOYSA-N 337.181 1.193 30 40 EDEB CSc1nc(-c2ccc(C)cc2)c(C#N)c(N(CCO)CCO)n1 19820707 YDRPUPRVCZUCNY-UHFFFAOYSA-N 344.440 1.837 30 40 EDEB N#Cc1ccc(C(=O)NC[C@]2(N3CCOCC3)CCSC2)cc1 31941403 IUOCWUYUKSJGEW-QGZVFWFLSA-N 331.441 1.496 30 40 EDEB C[C@@H](C#N)CN(C)C(=O)NCc1ccc(N2CCO[C@H](C)C2)nc1 45877308 GSWKBFTVBXYOJJ-UONOGXRCSA-N 331.420 1.608 30 40 EDEB Cc1ccc(-n2nc(C)c(NC(=O)Cn3cnc(C#N)n3)c2C)cc1 21914529 HQCCTJBRYANICW-UHFFFAOYSA-N 335.371 1.899 30 40 EDEB O=S(=O)(c1ccc(F)cc1)N1CCC[C@H]1/C(O)=N/c1ncn[nH]1 23141058 LAOWPEYYDPWFLG-NSHDSACASA-N 339.352 1.385 30 40 EDEB CC(=O)c1ccc(N2CCN(CC(=O)N(C)CCC#N)CC2)cc1 24795824 KRLZSGISLQDDRM-UHFFFAOYSA-N 328.416 1.383 30 40 EDEB Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])nc(N2CCOCC2)n1 18204284 CPDYETAJVNKYMM-GZTJUZNOSA-N 342.359 1.976 30 40 EDEB CN([C@@H]1CCCN(Cc2ccc(F)c(C#N)c2)C1)S(C)(=O)=O 97227779 NHKUYBPPDFBRQO-CQSZACIVSA-N 325.409 1.553 30 40 EDEB C#CCNC(=O)c1ccccc1NCC(=O)Nc1cc(C)nn1C 85273259 JQQYQBUMZRIQLF-UHFFFAOYSA-N 325.372 1.142 30 40 EDEB CC1=CC(=O)/C(=C\Nc2ccc3c(c2)nc2n3CCOC2)C(=O)O1 1547201141 XHCNWWNMGVFCDG-XYOKQWHBSA-N 325.324 1.892 30 40 EDEB CCOC(=O)C1=C(C)N/C(=N\C#N)N[C@@H]1c1ccccc1[N+](=O)[O-] 72467755 XCRPTQWBGNKUNN-CYBMUJFWSA-N 329.316 1.503 30 40 EDEB C=CCC1(S(=O)(=O)NCCNC(=O)c2c(F)cccc2F)CC1 1615604885 FCIKDSWFOCSTFH-UHFFFAOYSA-N 344.383 1.723 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)NC[C@@H]2CCOC2)CC1 47067590 KVAVHZWKASYJDW-LBPRGKRZSA-N 345.403 1.292 30 40 EDEB C=CCN(Cc1cccs1)C(=O)CN1CCC(C(=O)NC)CC1 12334022 GNYMVOJQLOXHRM-UHFFFAOYSA-N 335.473 1.721 30 40 EDEB CCN(CC)C(=O)CN1CCN(C(=O)c2ccc(C#N)cc2)CC1 12397246 DVSDUJVDMSYVBU-UHFFFAOYSA-N 328.416 1.184 30 40 EDEB O=C(/C=N/OCC(=O)NC1CCCC1)Nc1ccc(F)cc1F 55048115 OBIVRWWCBCFGJP-QGMBQPNBSA-N 325.315 1.965 30 40 EDEB C[C@@H](C#N)CN(C)C(=O)NC[C@H](c1cccs1)N1CCOCC1 43100661 PPPWQWORJJTZBE-UONOGXRCSA-N 336.461 1.922 30 40 EDEB C#CCOc1ccc(F)cc1NC(=O)N[C@@H](C)CN1CCN(C)CC1 76070650 NXOYEVLUCGNYCP-AWEZNQCLSA-N 348.422 1.595 30 40 EDEB C#CCNC(=O)[C@H](C)Sc1nc(-c2ccc(OC)cc2OC)n[nH]1 58295021 PFWHQRCRKPWKHD-JTQLQIEISA-N 346.412 1.719 30 40 EDEB C=CCO[C@H](C)C(=O)N(CC)CCC(=O)Nc1ccc(C(N)=O)cc1 58405508 SANJZXLSZOZDJT-CYBMUJFWSA-N 347.415 1.554 30 40 EDEB CC[C@@H](O)CN1CCN(C(=O)[C@@H](C)Oc2ccccc2C#N)CC1 71881802 SBOCOAXSVTZDEI-GDBMZVCRSA-N 331.416 1.241 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(CCCN2CCCC2=O)CC1 71824719 HQRUJGGALGNRJW-UHFFFAOYSA-N 343.431 1.558 30 40 EDEB N#Cc1cn(-c2ccc(NC(=O)c3nccn4ccnc34)cc2)nc1N 73647476 NOXIOHZDXQVIHQ-UHFFFAOYSA-N 344.338 1.621 30 40 EDEB CSc1ccc([C@@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1 55227809 GHMAZSADYOAIQY-BPLDGKMQSA-N 326.381 1.597 30 40 EDEB CS[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc(CNC(N)=O)cc1 78411386 MKHOYUQWMSOOSA-QMMMGPOBSA-N 331.419 1.252 30 40 EDEB CC(C)NS(=O)(=O)c1cc(C#N)ccc1N1CC[C@@H](N(C)C)C1 225511792 QSTPVXIBRFYJHE-CQSZACIVSA-N 336.461 1.385 30 40 EDEB CN(C)C(=O)N1CCO[C@@]2(CCCN(c3cccc(C#N)c3)C2)C1 96074746 ANFGSJDCZPPKFC-GOSISDBHSA-N 328.416 1.911 30 40 EDEB C=CCNc1nc(C(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cs1 5040334 XKUVYQPXPZXSBT-QWRGUYRKSA-N 339.417 1.534 30 40 EDEB COc1cccc([C@@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@H]2[N+](=O)[O-])c1 100254653 ODXPHWKAPXKZOB-YPMHNXCESA-N 346.343 1.495 30 40 EDEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cccc(OC)c1 4915707 BIUXZEVTMVMYQA-AKWBHNSASA-N 343.379 1.951 30 40 EDEB C[C@@H](/C(O)=N/Cc1ccco1)N1CCN(C/C(O)=N/C2CC2)CC1 22800084 UMEDDFBGRLBRLU-ZDUSSCGKSA-N 334.420 1.861 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-] 100231468 NBPCIVDKMLSMAG-ZPJZCULASA-N 337.335 1.982 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)NCC1CCN(C[C@H](C)O)CC1 106868530 FBAGKFRGYUOHOW-MPGHIAIKSA-N 338.496 1.112 30 40 EDEB CN1CCO[C@@H]2CN(Cc3ccc(C#N)cc3Br)C[C@H]21 108463185 OGGAAXSTHARIHU-HUUCEWRRSA-N 336.233 1.836 30 40 EDEB COC(=O)c1cc(OC)ccc1NCC(=O)N[C@](C)(C#N)C1CC1 58159216 VSEGCNVDSLUIQJ-QGZVFWFLSA-N 331.372 1.702 30 40 EDEB C=CCc1ccccc1OC[C@H](O)CN1C(=O)[C@H]2CCCCN2C1=O 58225170 JSOQAFRDCOETGI-HZPDHXFCSA-N 344.411 1.972 30 40 EDEB CC(C)Oc1ccccc1[C@H](C)Nc1c(C#N)c(=O)n(C)c(=O)n1C 44976400 BNIWBOBCKOWHFP-LBPRGKRZSA-N 342.399 1.916 30 40 EDEB CN(C)C1(CNC(=O)NCc2cc(C#N)ccc2F)CCOCC1 96440596 PONMFLJYLHXENK-UHFFFAOYSA-N 334.395 1.607 30 40 EDEB O=C(C#Cc1ccccc1)NC1CCN(S(=O)(=O)C2CC2)CC1 96460972 ZIWKWVMCGHSBEM-UHFFFAOYSA-N 332.425 1.111 30 40 EDEB CN(C)CCN1CCO[C@@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]2C1 96249589 JEBFAWKUWXFXLH-WOJBJXKFSA-N 342.487 1.643 30 40 EDEB CN1CCN([C@H]2COC3(CCN(c4ccc(C#N)cc4)CC3)C2)CC1 96074166 DYVQYTCCGCGKCP-LJQANCHMSA-N 340.471 1.934 30 40 EDEB CO[C@@H](C)CS(=O)(=O)Nc1c(C)c(C#N)nn1-c1ccccc1 585128530 DVLHLEOOXOGSIT-NSHDSACASA-N 334.401 1.829 30 40 EDEB N#CC[C@@]1(O)CCN(C(=O)NCc2ccc(N3CCCC3)nc2)C1 591906777 YBPFWDMQGSPQMM-QGZVFWFLSA-N 329.404 1.242 30 40 EDEB Cc1nn(CC(=O)Nc2ccnn2C2CCCC2)c(=O)c(C#N)c1C 31756570 JQWOGGKITYDMKI-UHFFFAOYSA-N 340.387 1.682 30 40 EDEB O=S1(=O)N=C(N/N=C2/CCOc3ccccc32)c2ccccc21 45870996 BBDRZDBHYFKMII-LGMDPLHJSA-N 327.365 1.912 30 40 EDEB Cc1ccc(S(=O)(=O)O[C@H]2[C@H](C)OCO[C@H]3COCO[C@@H]32)cc1 1596238 QUTYBMLORNZFAB-MXAVVETBSA-N 344.385 1.203 30 40 EDEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cnn(C)c1C 2758423 ZMESKPNSHWOBBX-ZDUSSCGKSA-N 331.372 1.583 30 40 EDEB CC[C@H](OC)C(=O)[C@H](C#N)C(=O)NCCc1ccc(OC)c(OC)c1 102810490 HJBIDTHTIBUDLC-KBPBESRZSA-N 348.399 1.496 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)Cc1ccc2c(c1)OCCO2 42979306 GLOIWHIVBLHWSL-GOSISDBHSA-N 331.416 1.944 30 40 EDEB N#Cc1cc(N2CCC[C@H]2CN2CCC[C@H]2CO)ccc1[N+](=O)[O-] 108501722 MIXAQMWVQIIIMH-HOTGVXAUSA-N 330.388 1.892 30 40 EDEB COc1ccc(C2=NO[C@@H](C/N=C(\S)N3CCOCC3)C2)cc1 13598602 OHWVUYLCZAGHLW-CQSZACIVSA-N 335.429 1.806 30 40 EDEB COCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)Nc2ccc(C#N)cc2)C1 69816266 VMLGXPCUMBLQLB-UKRRQHHQSA-N 344.415 1.953 30 40 EDEB Cc1c(-n2nnnc2S[C@@H](C)C#N)c(=O)n(-c2ccccc2)n1C 18379158 SZRDQVQGYSHPMO-JTQLQIEISA-N 341.400 1.464 30 40 EDEB CN(CC(=O)NC[C@@H](O)c1ccccc1Cl)c1ccc(C#N)cn1 83857569 BZKRMPUKGULQEW-OAHLLOKOSA-N 344.802 1.893 30 40 EDEB N#C[C@H](c1ccccc1)N1CCN(C(=O)c2n[nH]cc2[N+](=O)[O-])CC1 97143490 NPDRPRKMYQCFSZ-CYBMUJFWSA-N 340.343 1.341 30 40 EDEB N#Cc1cc([N+](=O)[O-])cn(CCn2cc(Br)cn2)c1=O 75136755 LJEMOEXESOXAKV-UHFFFAOYSA-N 338.121 1.287 30 40 EDEB N#Cc1cc(S(=O)(=O)N2CCOCC2)cc(C(F)(F)F)c1N 223705188 NUTAETWDQHTFCF-UHFFFAOYSA-N 335.307 1.180 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@H]1S(C)(=O)=O 252516387 SIHQZITVUUPITA-YRGRVCCFSA-N 327.789 1.923 30 40 EDEB N#Cc1ccc(C(F)(F)F)c(N2CC[C@](O)(Cn3ccnn3)C2)c1 585788551 FJSSWTPGJVWUBJ-CQSZACIVSA-N 337.305 1.810 30 40 EDEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OC)c1O 5018817 KWUQJWHPGFBBPZ-IZZDOVSWSA-N 332.312 1.107 30 40 EDEB C=CCN1CCN([C@@H](CCCC)c2nnnn2C[C@H]2CCCO2)CC1 19502132 BGICORVRWRUROY-SJORKVTESA-N 348.495 1.887 30 40 EDEB Cc1cc(N2CCN(c3cccnc3C#N)CC2)nc(N2CCCC2)n1 1889108560 QLCMULGADRIHGO-UHFFFAOYSA-N 349.442 1.979 30 40 EDEB C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1 5340676 SUVFSPIJTRWIGH-KRWDZBQOSA-N 344.459 1.308 30 40 EDEB N#CCc1ccc(OC[C@H](O)Cn2nc(-c3ccco3)oc2=O)cc1 40501847 JGEDHTHUROFCNS-CYBMUJFWSA-N 341.323 1.602 30 40 EDEB CCCCCCCNC(=O)/C(C#N)=N\Nc1[nH]cnc1C(=O)NC 8385545 UNSSHEVQSNGFML-NHDPSOOVSA-N 333.396 1.147 30 40 EDEB C[C@H](NC(=O)NCCNc1cccc(F)c1C#N)c1nncn1C 46961679 AQDIPDGEBRLJIH-JTQLQIEISA-N 331.355 1.298 30 40 EDEB C[C@H](C#N)CN(C)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 43100652 PPPWQWORJJTZBE-KGLIPLIRSA-N 336.461 1.922 30 40 EDEB C=C1[C@@H]2[C@H](O)[C@@H](O)C3=C(C(=O)[C@@H](O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C 68601733 RNTOXPVPCAYUEU-ZZISISFDSA-N 346.423 1.166 30 40 EDEB N#Cc1cn(-c2cccc(COC[C@H]3CCCCO3)c2)c(=O)nc1O 48331850 PFEFITAPDHDVIU-MRXNPFEDSA-N 341.367 1.895 30 40 EDEB CCOC(=O)C1=C(C)NC(=NC#N)N[C@@H]1c1cccc([N+](=O)[O-])c1 408729920 FDYRLFICSPOYOE-CYBMUJFWSA-N 329.316 1.503 30 40 EDEB COc1cc(C)nc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)n1 69630839 KSFJMSCGEAHVAM-UHFFFAOYSA-N 337.383 1.628 30 40 EDEB C[C@H](OC[C@@H]1CCCO1)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 65586369 IUFBPGOHOIDISM-HOCLYGCPSA-N 344.415 1.186 30 40 EDEB CCOc1ccc2nc(N/N=C3\C(=O)NC(=S)N=C3O)sc2c1 5884396 WCXNWVCBDHKRMD-UHFFFAOYSA-N 349.397 1.834 30 40 EDEB N#Cc1ccc(CS(=O)(=O)NCc2ccc3c(c2)OCCO3)cc1 8939454 KDKADDRHZBDUGV-UHFFFAOYSA-N 344.392 1.949 30 40 EDEB CC(C)N1CCO[C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)C[C@H]21 96248691 AMSYWMFKPWWUTB-CVEARBPZSA-N 335.429 1.040 30 40 EDEB C=C(C)C[C@@H](C)C(=O)N1CCN(C[C@@H]2CCCS2(=O)=O)CC1 585128555 FKUJGAVPIUODOM-CABCVRRESA-N 328.478 1.310 30 40 EDEB CC[C@@H](CC#N)NS(=O)(=O)c1cnc(NCCCO)c(Cl)c1 1615046088 WKBJSERDWBZQIE-JTQLQIEISA-N 346.840 1.500 30 40 EDEB CCn1ccnc1CN1CCN(CCOc2ccc(C#N)cc2)CC1 69534263 MVOIXTBSCQBLHP-UHFFFAOYSA-N 339.443 1.971 30 40 EDEB CN(C(=O)CN1CCO[C@H](Cn2cccn2)C1)C1(C#N)CCCCC1 69376229 WDNSKQQQFVSNEL-INIZCTEOSA-N 345.447 1.269 30 40 EDEB C[C@@H]1CN(C(=O)CN2CCN(c3cccc(F)c3C#N)CC2)CCO1 29858971 SHMRGEWQANDEDD-CQSZACIVSA-N 346.406 1.067 30 40 EDEB Cc1nnc(NC[C@H](O)CN2CCc3ccccc3C2)c(C#N)c1C 46479047 ZIANVWSQYMOACE-KRWDZBQOSA-N 337.427 1.796 30 40 EDEB N#Cc1ncn(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1 21914607 GUTMROHLFFCUSS-ZDUSSCGKSA-N 339.355 1.285 30 40 EDEB CC(C)c1ccccc1OCCNS(=O)(=O)N(C)CCC#N 69737149 FNYGOCVVWMJZDT-UHFFFAOYSA-N 325.434 1.869 30 40 EDEB CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2oc(C)c(C)c2C#N)C1 25948657 JQAZBSOHKSQGED-CYBMUJFWSA-N 333.388 1.982 30 40 EDEB CC1(C)[C@H]2C[C@H](OS(C)(=O)=O)[C@]1(C)C[C@@H]2OS(C)(=O)=O 100746636 MNGOQUWYJVFNKE-GMOBBJLQSA-N 326.436 1.132 30 40 EDEB C=CCNC(=O)CSc1nc(O)c2c(C(=O)OC)cc(C)nc2n1 57812979 CYWCJFJETRNAHV-UHFFFAOYSA-N 348.384 1.220 30 40 EDEB O=C(O)COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ncnn21 18195691 YOPDPQWIKFLBRI-INIZCTEOSA-N 340.339 1.764 30 40 EDEB COC(=O)CNC(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1 6634579 QETNGKVYKMPUHJ-UHFFFAOYSA-N 330.319 1.506 30 40 EDEB C#CC[C@@H](NC(=O)CCc1cc(F)ccc1Br)C(N)=O 97085801 OZFNMVWNYBSDRK-GFCCVEGCSA-N 341.180 1.514 30 40 EDEB N#Cc1cnc2c(F)cc(F)cc2c1N1CCCN(C(N)=O)CC1 72285226 MSFVNUJLHGIIMN-UHFFFAOYSA-N 331.326 1.975 30 40 EDEB C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=C[C@@H]2OC(=O)[C@](C)([C@H]1[C@@H]3C(=O)O)[C@H]2O 49601390 SLSYEBAZQRZQID-ABGJDNFDSA-N 346.379 1.027 30 40 EDEB biogenic,in-vitro N#Cc1cccc(C(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1 225784295 SJEIOMJYCWPFKW-UHFFFAOYSA-N 348.337 1.904 30 40 EDEB CCn1ncc(/C=N/Nc2nccc(-c3cnn(C)c3C)n2)c1F 225391109 WBEQBZJMUKILTJ-CNHKJKLMSA-N 328.355 1.987 30 40 EDEB CCN1CCO[C@@H](CNc2ccc(C#N)nc2)[C@@H]1c1cnn(C)c1 596449546 KNCHVIWPXKSRIU-IRXDYDNUSA-N 326.404 1.561 30 40 EDEB Cc1noc([C@@H]2C[C@H](NC(=O)Nc3cccc(C#N)c3)CN2C)n1 12530038 XIQWWAYAAUZSSZ-KBPBESRZSA-N 326.360 1.817 30 40 EDEB biogenic,in-vitro O=c1[nH]cnc2[nH]c(N/N=C\c3cc(Br)ccc3O)nc12 16384366 YOOYBLXCWSUITM-XRVIQIRUSA-N 349.148 1.560 30 40 EDEB COc1ccc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1768785 NZKDTENZNUIZTQ-GZTJUZNOSA-N 347.396 1.966 30 40 EDEB CNC(=O)C[C@@]1(O)CCCN(c2nc(C(F)(F)F)ccc2C#N)C1 591622301 SBYPLXVFILXFTN-AWEZNQCLSA-N 342.321 1.439 30 40 EDEB Cc1ccccc1/C=N\Nc1nc(N(C)C)nc(N2CCOCC2)n1 14922960 CDUZIGYZAIMSKV-PDGQHHTCSA-N 341.419 1.529 30 40 EDEB N#CCc1ccc(OC[C@@H](O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 40465651 KKYPFGZAOPZLSN-BHYGNILZSA-N 342.395 1.668 30 40 EDEB OCCN(/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1)CCO 101529001 XYFAJWUSZUVHIP-YBFXNURJSA-N 344.337 1.544 30 40 EDEB CC(=O)N1CCN([C@H]2CN(Cc3ccc(F)cc3C#N)C[C@@H]2C)CC1 76055747 ZDNJTTLPGUUIMY-LIRRHRJNSA-N 344.434 1.682 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc([N+](=O)[O-])cc1 100199431 LXYMPVBGLASBCK-YJHAAHOXSA-N 337.335 1.982 30 40 EDEB N#Cc1ccccc1OCC(=O)N1CCN(C(=O)c2ccco2)CC1 3445449 KXXFVYNEQORFJM-UHFFFAOYSA-N 339.351 1.515 30 40 EDEB N#CC1(NC(=O)CN2CCC[C@H]2C(=O)NCc2ccco2)CCCC1 65565261 GPJHQTWEKOHPAB-HNNXBMFYSA-N 344.415 1.313 30 40 EDEB CC/N=C1\S/C(=C\c2ccc(OCC(N)=O)cc2)C(=O)N1CC 4603137 JUOZGBYDUNRGAD-FMPUCSDASA-N 333.413 1.863 30 40 EDEB N#C[C@@H]1COCCN1C(=O)COc1ccccc1Br 96486753 KJAVMLNFPXBFNB-SNVBAGLBSA-N 325.162 1.579 30 40 EDEB N#Cc1ccccc1OCC(=O)NCCn1c(C2CC2)n[nH]c1=S 72292903 HDHFZPQLFYEQHO-UHFFFAOYSA-N 343.412 1.885 30 40 EDEB CC(C)C(=O)N1CCN(c2ncnc3c2cnn3CCC#N)CC1 97200263 JLNIIOFGGOYNKR-UHFFFAOYSA-N 327.392 1.045 30 40 EDEB c1ccc(NCCN/C(=N/C[C@H]2CCCO2)NC[C@@H]2CCCO2)nc1 73513885 JBNAGGFNYFQFQV-IYBDPMFKSA-N 347.463 1.387 30 40 EDEB C/N=C(/NCc1noc(C)n1)N[C@H]1CCCN(Cc2ccccc2)C1 88946680 SQZXIHWPIUVBDM-INIZCTEOSA-N 342.447 1.708 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C[C@@H]1CCOC1)C1CC1 75123686 MNJAYQPVIOIJHW-AWEZNQCLSA-N 343.427 1.824 30 40 EDEB CCC(=O)N1CCC[C@@H](/C(O)=N/S(=O)(=O)C[C@@H]2CCCCO2)C1 78442727 HIPFRQASKLWKRZ-OLZOCXBDSA-N 346.449 1.490 30 40 EDEB C=CCN1CCO[C@@H]2CN(C(=O)NCc3cccnc3)CC[C@@H]2C1 96249637 PQFLSVNKFZEEAK-IAGOWNOFSA-N 330.432 1.500 30 40 EDEB C=CCN(C(=O)Cc1cn2ccsc2n1)[C@H]1CCS(=O)(=O)C1 79352028 PVQCOMQABVLMSO-LBPRGKRZSA-N 339.442 1.140 30 40 EDEB Cc1[nH]c2ccccc2c1/C(O)=N/S(=O)(=O)N1CCN(C)CC1 12857929 XLRYUIUJRNCPGP-UHFFFAOYSA-N 336.417 1.273 30 40 EDEB COc1ccccc1/C=N\NS(=O)(=O)c1ccc(NC(C)=O)cc1 17148087 FAOCATTUTRBJSC-BOPFTXTBSA-N 347.396 1.966 30 40 EDEB CCCCCCCn1c(NCCCO)nc2c1c(=O)[nH]c(=O)n2C 100564303 IJZJPLYWFMIPPG-UHFFFAOYSA-N 337.424 1.188 30 40 EDEB biogenic C[C@@H]1CC[C@H]2[C@@H](CN3CCOCC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13 20412650 XDBRBIFUPYHAOB-MDBUGZKMSA-N 335.444 1.844 30 40 EDEB biogenic Cc1nn(C)c(Cl)c1[C@H]1CCCN1CCC(=O)N(CC#N)CC#N 75605234 NSRLVAMZZPIAON-CYBMUJFWSA-N 348.838 1.785 30 40 EDEB Cc1cc(-c2ccc(/C=N\N/C(N)=N\[N+](=O)[O-])o2)c([N+](=O)[O-])cc1C 50446548 CIWOLLSZEDFKRE-APSNUPSMSA-N 346.303 1.902 30 40 EDEB NC(=O)c1ccc(OC/C(O)=N/c2nc(-c3ccccn3)n[nH]2)cc1 58265840 HYDMOCAPZBUYJO-UHFFFAOYSA-N 338.327 1.633 30 40 EDEB C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 3947478 IXORZMNAPKEEDV-RUKLDZNYSA-N 346.379 1.027 30 40 EDEB CCNC(=S)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 13637360 OIBXUGFGSWIPMR-UHFFFAOYSA-N 326.447 1.464 30 40 EDEB C[C@@H](CN1CCOCC1)N1CCN([C@H](C#N)c2ccccc2)CC1 91514483 MPNUKQJINVKMLY-PKOBYXMFSA-N 328.460 1.590 30 40 EDEB COC[C@@H](C)N/C(N)=N/C[C@@H](c1ccccc1OC)N1CCCC1 71847204 JVBPHCWONDSTKE-ZBFHGGJFSA-N 334.464 1.771 30 40 EDEB N#Cc1ccc(N2CCN(C(=O)Cc3ccc4c(c3)CCO4)CC2)nc1 71820637 BFGOTHJBEFQEOE-UHFFFAOYSA-N 348.406 1.779 30 40 EDEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@@H]1S(C)(=O)=O 218318369 SIHQZITVUUPITA-DYEKYZERSA-N 327.789 1.923 30 40 EDEB CCO/C(O)=C(\[N+]#N)C(=O)Nc1nn2nnnc2c2ccccc12 136565807 IKTYXYNGZPQINM-UHFFFAOYSA-O 327.284 1.228 30 40 EDEB C[C@@H](NCc1cn(C)nc1-c1ccc(C#N)cc1)[C@H]1CN(C)CCO1 97232489 GLHKRLDTLSLWHX-RDTXWAMCSA-N 339.443 1.767 30 40 EDEB COCCN1CC[C@@]2(COCCN(Cc3cccc(C#N)c3)C2)C1 96201977 IGVIDTUKIBIGGS-LJQANCHMSA-N 329.444 1.729 30 40 EDEB C=CCOC[C@H]1CN(S(=O)(=O)c2ccccc2)Cc2ccnn2C1 96189030 WVIRGPXCPHTIQV-HNNXBMFYSA-N 347.440 1.906 30 40 EDEB COc1ccccc1[C@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1cnn(C)c1 71855175 DBMGFYIHXMODJV-CHWSQXEVSA-N 335.385 1.878 30 40 EDEB C#C[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1NCC1CCOCC1 1615053373 JUUMVAZDORVNSX-CYBMUJFWSA-N 347.440 1.697 30 40 EDEB CN(C)[C@H]1CS(=O)(=O)C[C@@H]1/N=C/c1ccc(Br)cc1 5674828 IPNKERQOKJIKHS-GTDURTQESA-N 345.262 1.595 30 40 EDEB CN(C)[C@H]1CS(=O)(=O)C[C@H]1/N=C/c1ccc(Br)cc1 5674838 IPNKERQOKJIKHS-PWPDAWQTSA-N 345.262 1.595 30 40 EDEB CCNC(=S)NN=Cc1cc2c(cc1Br)OCO2 16681743 SZYLCWAEKYKTNU-UHFFFAOYSA-N 330.207 1.996 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C)cc1 34870 TWSQEOVGIYMIJB-QGZVFWFLSA-N 344.411 1.612 30 40 EDEB N#Cc1ccnc(N2CCO[C@H](C(=O)N3CCC(F)(F)CC3)C2)c1 2086882962 GGIJNEVRJPBAAD-ZDUSSCGKSA-N 336.342 1.416 30 40 EDEB C=CCS(=O)(=O)N[C@H](C)c1cc(O)n2nc(C(C)(C)C)cc2n1 100217786 AKURHWHNJVQKQR-SNVBAGLBSA-N 338.433 1.899 30 40 EDEB N#Cc1ccc(CN2CCCN(C(=O)[C@@H]3COCCO3)CC2)cc1 48121928 NPAGTOHVKVRJDS-KRWDZBQOSA-N 329.400 1.008 30 40 EDEB CCN(CC)CC(=O)N1CCN(c2snc(Cl)c2C#N)CC1 69626024 ROWIQEMKOWEEOO-UHFFFAOYSA-N 341.868 1.659 30 40 EDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(OC)cc1 4347028 HKWWHZIEILZOJK-CQSZACIVSA-N 327.344 1.700 30 40 EDEB Cc1cccc(C(=O)O/N=C(\N)CS(=O)(=O)c2ccccc2)c1 6216841 WQJPXPCVHYJCHT-UHFFFAOYSA-N 332.381 1.898 30 40 EDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 6658716 HMZSVFPDKHORKE-OVJMFRMASA-N 349.437 1.197 30 40 EDEB CCn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 4811888 BJBLDBHDFNEXPU-GIJQJNRQSA-N 344.350 1.039 30 40 EDEB COCCn1c(C)cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1C 7442092 RARFMBBCIRVJNH-UHFFFAOYSA-N 342.399 1.679 30 40 EDEB CN(C)C(=O)CN1CCCN(CCOc2ccc(CC#N)cc2)CC1 71899616 RKOHXRZZQSMKDI-UHFFFAOYSA-N 344.459 1.227 30 40 EDEB Cc1nc2c(C(=O)N3CC[C@@H](Nc4ccc(C#N)cn4)C3)ccnc2[nH]1 1056835235 ZDAKTBIVWKGANX-CYBMUJFWSA-N 347.382 1.860 30 40 EDEB CN(Cc1nc[nH]n1)/C(O)=N/CC1CCN(CC(F)(F)F)CC1 328899399 YWFWISKBNNMJOY-UHFFFAOYSA-N 334.346 1.425 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-] 222326240 NBPCIVDKMLSMAG-JCMLGCSESA-N 337.335 1.982 30 40 EDEB CCN(CCCN1CCCC1)S(=O)(=O)c1cnc(C)c(C#N)c1 331112854 CIJZNWLBESONPI-UHFFFAOYSA-N 336.461 1.758 30 40 EDEB C#CCN(Cc1ccc(C)cc1)C(=O)CCSc1nnnn1C 58377930 QUQQRLMKMNTSKF-UHFFFAOYSA-N 329.429 1.663 30 40 EDEB N#Cc1nccnc1O[C@H]1CCN(S(=O)(=O)C2CCCCC2)C1 225805118 UWJAEJDGCKAABR-LBPRGKRZSA-N 336.417 1.464 30 40 EDEB Cn1c(=O)c2c(nc(SCC#N)n2Cc2ccccc2)n(C)c1=O 3899521 OXCFRMWKDRUXIM-UHFFFAOYSA-N 341.396 1.098 30 40 EDEB biogenic C=CCN1CC[C@]2(CN(C(=O)c3cc(C(C)=O)[nH]n3)C[C@H]2C)C1=O 2055708090 GHUDGSABZGGLJP-PIGZYNQJSA-N 330.388 1.109 30 40 EDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2CC1 100181820 YQOIWXXWIRRNJQ-UXBRRJIYSA-N 341.323 1.832 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc([N+](=O)[O-])cc1 100199437 LXYMPVBGLASBCK-VHNLHWAXSA-N 337.335 1.982 30 40 EDEB Cc1[nH]c(=O)nc(SCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C#N 104667313 VZNUYWBWRMFXHX-BQUFFADESA-N 346.456 1.983 30 40 EDEB N#CCN1CCC(NC(=O)CCCNC(=O)NC2CCCCC2)CC1 69601813 CAFIQPRTLKYCQY-UHFFFAOYSA-N 349.479 1.503 30 40 EDEB O=C[C@@]12O[C@H]3CC[C@@H]4[C@@H]3[C@@H]1[C@@H]1[C@@H]3[C@@H]2[C@H]2CC[C@@H]5O[C@@](C=O)([C@@H]3[C@H]52)[C@H]41 104294882 CEPZFXRNVYYPKD-SAWIUKDOSA-N 326.392 1.463 30 40 EDEB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)CCc1ccc(C#N)cc1 24683363 QLOSAMXVCGMQNS-INIZCTEOSA-N 349.456 1.421 30 40 EDEB N#Cc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1 12904459 ARSGIVPQXACGQA-UHFFFAOYSA-N 334.335 1.590 30 40 EDEB C=C(Br)CNC(=O)CN(C)S(=O)(=O)c1ccccc1 49297032 RMLCYGJGVFDZJP-UHFFFAOYSA-N 347.234 1.332 30 40 EDEB N#CCCn1ncc2c(NCCNC(=O)c3cccs3)ncnc21 65519897 UBCXJRGLVJOWBY-UHFFFAOYSA-N 341.400 1.643 30 40 EDEB COCc1cc(C)nc(SCc2nc(N)nc(N(C)C)n2)c1C#N 78546601 ISRZOJUEIDCQCK-UHFFFAOYSA-N 345.432 1.534 30 40 EDEB C/N=C(/NCCNc1ccccn1)Nc1ccc2c(c1)OCCO2 72646159 YXKSQVJZTNOWEK-UHFFFAOYSA-N 327.388 1.952 30 40 EDEB CCOC(=O)C1CCN(/C(=N/C)NCCCn2nc(C)cc2C)CC1 95396959 XQBMZJFIBJCXIO-UHFFFAOYSA-N 349.479 1.741 30 40 EDEB C#CC[C@H](NC(=O)c1ccc(OCc2cscn2)cc1)C(N)=O 89261434 PCZRGJQDQBACJL-AWEZNQCLSA-N 329.381 1.329 30 40 EDEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 409357223 JVUDQWPCRQEGBU-UHFFFAOYSA-N 326.268 1.598 30 40 EDEB C=CCN1C(=O)[C@H](CC(=O)O)S/C1=N/c1ccc(C(=O)O)cc1 61878141 HKHDAAILNKOLII-RJLNKPMYSA-N 334.353 1.977 30 40 EDEB CN(C)CCOc1ccccc1N1CCN(C(=O)C(C)(C)C#N)CC1 96414152 PYFLWXVLEKWALK-UHFFFAOYSA-N 344.459 1.825 30 40 EDEB CS(=O)(=O)c1nccc(N2CCO[C@H](c3cccc(C#N)c3)C2)n1 1615585671 KOUULBFZWTZYFY-AWEZNQCLSA-N 344.396 1.330 30 40 EDEB N#Cc1cc(F)ccc1CN1NS(=O)(=O)c2ccccc2C1=O 69701851 KXOGYYPUTJFTRK-UHFFFAOYSA-N 331.328 1.547 30 40 EDEB C#CCNC(=O)c1ccc(N[C@H]2CCCN(c3ncccn3)C2)nc1 78806491 XJDKVKSENGDVCT-HNNXBMFYSA-N 336.399 1.316 30 40 EDEB N#Cc1cccc(CNC(=O)CCN2C(=O)COc3ccccc32)c1 44908869 KAAXKAWKQYMEBF-UHFFFAOYSA-N 335.363 1.990 30 40 EDEB Cc1nc(/N=C(\N)NS(=O)(=O)c2ccccc2)nc2ccccc12 3900884 YSAXZLABHDJDID-UHFFFAOYSA-N 341.396 1.863 30 40 EDEB COc1ccccc1-n1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21 5152625 ZUVGSNMUNUXZGO-UHFFFAOYSA-N 344.330 1.879 30 40 EDEB COc1cccc(/C=N/[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c1O 6200298 UWEOHGGBJUDEMP-UVSBIQGWSA-N 346.339 1.822 30 40 EDEB C=CCNC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C 65590639 VVCPXHIVGHPEOV-UHFFFAOYSA-N 325.434 1.749 30 40 EDEB C#CCN(Cc1nc(-c2cccc(C)c2)no1)[C@@H]1CCS(=O)(=O)C1 65610110 NXPGUUWRBIYRCH-OAHLLOKOSA-N 345.424 1.667 30 40 EDEB COC(=O)[C@@H](O)C1CCN(Cc2cn3ccccc3c2C#N)CC1 95432410 GFRHIQIHQNPWQW-KRWDZBQOSA-N 327.384 1.557 30 40 EDEB C[C@@H](Oc1ccccc1Br)C(=O)N1CCO[C@@H](C#N)C1 79001455 ZLXRWVLDARXQTL-MNOVXSKESA-N 339.189 1.967 30 40 EDEB C=CCOC[C@H]1CN(S(=O)(=O)c2ccccc2)Cc2nccn2C1 96187850 PSLKEKPOVPCWHU-OAHLLOKOSA-N 347.440 1.906 30 40 EDEB CCc1nc(S(=O)(=O)Nc2ncc(C#N)s2)cn1CC1CC1 585097864 AVYLVJKBGBWTKC-UHFFFAOYSA-N 337.430 1.984 30 40 EDEB C/C(=N\NC(=S)N1CCN(c2ncccn2)CC1)c1ccccn1 16941142 PXPDBWJLVFJUSN-DEDYPNTBSA-N 341.444 1.292 30 40 EDEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 487749 LKJPAWYTDDAKLF-CQSZACIVSA-N 343.335 1.880 30 40 EDEB biogenic C=CCn1c(SCC(=O)Nc2ccccc2OC)nc(O)cc1=O 1406664 ZHUFIIGKNSKLQY-UHFFFAOYSA-N 347.396 1.874 30 40 EDEB N/N=C1/C(=O)N(C2CCCCC2)C(=O)[C@@H]1C(=O)NC1CCCCC1 104278311 RPBSNEWYZGLSRS-XXACCHKKSA-N 334.420 1.068 30 40 EDEB C#CCN(C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 69516814 REYMDNPUIZPIGC-ARFHVFGLSA-N 335.400 1.578 30 40 EDEB Cc1nnc(N/N=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)n1N 4199598 TVMRJRVDRPFFIP-LNKIKWGQSA-N 330.135 1.961 30 40 EDEB C=CCNC(=O)CN1CCN(c2ccc(C(=O)OC)cc2)C[C@H]1C 65605246 ZLVOSFUAWKYFQA-CQSZACIVSA-N 331.416 1.286 30 40 EDEB N=C(N/N=C\c1cc(Cl)cc(Br)c1O)N[N+](=O)[O-] 408718385 VZZVRMAOLTXIGJ-BASWHVEKSA-N 336.533 1.448 30 40 EDEB COCCOc1ccc(NC(=O)Nc2ccn(CCC#N)n2)cn1 72287577 KRCJJPCITZHLMT-UHFFFAOYSA-N 330.348 1.861 30 40 EDEB COCCC/N=C(/NCCCCOCCOC)NCc1ccco1 95405051 SHSQLQVLINMAPM-UHFFFAOYSA-N 341.452 1.795 30 40 EDEB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 29750076 YBLAOLVWYSFIQT-TXEJJXNPSA-N 330.388 1.006 30 40 EDEB Cc1c(NC(=O)N2CCN(C(=O)CC#N)CC2)cccc1[N+](=O)[O-] 585119984 DLEOJVYAFKXPGG-UHFFFAOYSA-N 331.332 1.493 30 40 EDEB CCC(=O)[C@H]1CCCCN1S(=O)(=O)C[C@H](C#N)C1CCOCC1 1615548596 GMBLCFVNXCVCOE-LSDHHAIUSA-N 342.461 1.716 30 40 EDEB CC(=O)[C@H]1[C@@H](c2ccc(C#N)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 11859549 SEXUTSYPLWBXMO-LOWVWBTDSA-N 327.262 1.368 30 40 EDEB CCOC(=O)NC(=O)/C(C#N)=N\Nc1ccc(C(=O)OCC)cc1 5461492 YCAUOZXARXFKKY-UNOMPAQXSA-N 332.316 1.427 30 40 EDEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCC 32777050 BITYMDDUDIOTDE-UHFFFAOYSA-N 337.493 1.721 30 40 EDEB CCn1c(S)nc2cc(C(=O)NC3(C#N)CCC3)ccc2c1=O 103469605 HVHNTBBOGRNUDY-UHFFFAOYSA-N 328.397 1.881 30 40 EDEB CN1CCN(c2ccc(CNC(=O)c3ccc(C#N)cc3)cn2)CC1 23318169 KNXOWBXJLZQAFE-UHFFFAOYSA-N 335.411 1.635 30 40 EDEB Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(C#N)cc1 8757261 DEQPSPLDJWYPAI-UHFFFAOYSA-N 348.384 1.422 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCCc2cn3ccccc3n2)cc1 14849047 BULLCUSBRCWWIM-UHFFFAOYSA-N 326.381 1.727 30 40 EDEB Cc1nnc(N/N=C/c2ccn(-c3ccc([N+](=O)[O-])cc3)c2)n1N 6815430 XQGUPKGIMZYOFS-LZYBPNLTSA-N 326.320 1.445 30 40 EDEB N#Cc1ccsc1NC(=O)CN1CCO[C@@H](Cn2cccn2)C1 69418664 UXCXUVBSFRSGOT-CYBMUJFWSA-N 331.401 1.156 30 40 EDEB CN(C)C(=NCc1cccc(CN2CCC[C@@H](C(N)=O)C2)c1)N(C)C 97012202 YQMIPBQTXNJMDM-QGZVFWFLSA-N 345.491 1.363 30 40 EDEB COC(=O)C1=C(C(C)=O)[C@@H](c2ccccc2[N+](=O)[O-])N2NN=NC2=N1 35147377 IIHBXWRTHCAAJJ-GFCCVEGCSA-N 344.287 1.209 30 40 EDEB N#CCCN(C[C@@H]1CCOC1)C(=O)c1cccc(-n2ccnn2)c1 131028720 BLCLSMUYNYCGGW-AWEZNQCLSA-N 325.372 1.660 30 40 EDEB COCCNc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OC 202761199 LJVHLPNYXSSDHA-UHFFFAOYSA-N 336.197 1.226 30 40 EDEB N#Cc1ccc(N2C[C@@H]3[C@H](CCN3c3ncnc4c3CCC4)C2)nc1 1889098117 QJIYURKBVUTOQD-RHSMWYFYSA-N 332.411 1.947 30 40 EDEB N#Cc1ccnc(N2CCN(c3nccc(-c4ccccn4)n3)CC2)n1 2086988561 SDSGJCWJACKFED-UHFFFAOYSA-N 344.382 1.527 30 40 EDEB C=CCn1c(=O)[nH]c2cc(C(=O)NCc3ccccc3)ccc2c1=O 3906805 IEZGZFFIRYQEED-UHFFFAOYSA-N 335.363 1.806 30 40 EDEB C[C@@H]1CN(S(=O)(=O)CCNc2cccc(F)c2C#N)C[C@@H](C)O1 40091260 GBOAXRNPGYHQKK-VXGBXAGGSA-N 341.408 1.548 30 40 EDEB C[C@H]1CN(Cc2cccc(C#N)c2)CCN1c1ccc2nncn2n1 69458886 ASQBOVPWBKLRCF-AWEZNQCLSA-N 333.399 1.707 30 40 EDEB COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCO[C@@H](C)C1 25756244 XUCKLSLPEYBIAX-ZDUSSCGKSA-N 348.447 1.672 30 40 EDEB C=CC[C@H]1N(Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3 4028730 RUHYDWNDMDUEBL-GMKVZWAMSA-N 325.364 1.998 30 40 EDEB biogenic C#CCNC(=O)CN1CCCN(C(=O)Cc2ccccc2Cl)CC1 65605170 IYUISLYBZNKYDU-UHFFFAOYSA-N 347.846 1.166 30 40 EDEB C=C(C)CN1CCN(CCC(=O)Nc2ccc3c(c2)OCCO3)CC1 72401068 JJKHCFLTANMTIX-UHFFFAOYSA-N 345.443 1.980 30 40 EDEB N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccsc2/C(=N\O)[C@@H]1O 38180813 WPZDPSRIOXTUPX-YBRAETAVSA-N 331.397 1.028 30 40 EDEB Cc1ccc(C(=O)NCCc2nc(C#N)c(N3CCOCC3)o2)cc1 72238507 NZPJZRVETVULAO-UHFFFAOYSA-N 340.383 1.664 30 40 EDEB C/N=C(/NC)NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1 195529796 NFWUAVLJDRKVFW-CQSZACIVSA-N 344.381 1.874 30 40 EDEB N#Cc1cccc(C(=O)N2Cc3nccn3C[C@@H](Cn3cncn3)C2)c1 96067093 XVXLVBGBSWPQNS-OAHLLOKOSA-N 347.382 1.319 30 40 EDEB C=CCNC(=O)NC(=O)CNC(C)(C)c1ccc2c(c1)OCCO2 58427662 OAXZHRHXYZWDSV-UHFFFAOYSA-N 333.388 1.294 30 40 EDEB COC(=O)c1cccc(NC(=O)NCCNc2ncccc2C#N)c1 58161631 PQYHFAJDBBUWNS-UHFFFAOYSA-N 339.355 1.973 30 40 EDEB C=CCN(CC(F)(F)F)C(=O)Cc1ccc(-n2cnnn2)cc1 58290561 OPKXVGGTBUUOSD-UHFFFAOYSA-N 325.294 1.782 30 40 EDEB CC[C@@H](C#N)S(=O)(=O)N1CCN(Cc2nc(C)c(C)o2)CC1 89941820 POMWJJURQZMPOW-ZDUSSCGKSA-N 326.422 1.041 30 40 EDEB COc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1O 100201450 FPTBVGCSCOBTBZ-LUNQKHPQSA-N 338.363 1.788 30 40 EDEB CC[C@H](C#N)S(=O)(=O)N1CCN(Cc2nc(C)c(C)o2)CC1 89941821 POMWJJURQZMPOW-CYBMUJFWSA-N 326.422 1.041 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCC(C(=O)Nc2cnn(CC)c2)CC1 58406968 BYPVTIJONTUBJQ-CYBMUJFWSA-N 333.436 1.244 30 40 EDEB COc1ccc(/C=N/c2ccc(S(=O)(=O)N=C(N)N)cc2)cc1 2334226 DGINRXYBRXSGCK-VCHYOVAHSA-N 332.385 1.408 30 40 EDEB N#CCCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccnc2)C1 69633100 SOOLXNIXMLPRSG-CYBMUJFWSA-N 337.401 1.329 30 40 EDEB C=CCNC(=O)NC(=O)CN(CC)[C@H]1CCN(c2ccccc2)C1=O 69666618 JCYANKHOJWANSY-HNNXBMFYSA-N 344.415 1.126 30 40 EDEB CCS(=O)(=O)N(C)C1CCN(C(=O)c2cccc(C#N)c2)CC1 66843675 HLVZTOYEQZMVCN-UHFFFAOYSA-N 335.429 1.444 30 40 EDEB O=C(C#Cc1ccccc1)N[C@H](C(=O)N1CCOCC1)c1ccccc1 95406149 WBJBTSJZOIDGBW-FQEVSTJZSA-N 348.402 1.754 30 40 EDEB C#CC[C@@H](NC(=O)c1ccc(SCc2cccnc2)cc1)C(N)=O 89261439 UGKHTDJADWMFND-MRXNPFEDSA-N 339.420 1.981 30 40 EDEB COc1ccccc1N1CCN(C(=O)C[n+]2ccc(C)cc2)CC1 35291285 FBZNTWBJYHZQQH-UHFFFAOYSA-N 326.420 1.640 30 40 EDEB Nc1ncnc2c1ncn2CCCNC1=CC(=O)c2ccccc2C1=O 13410847 KPKWKFQJYCAOKA-UHFFFAOYSA-N 348.366 1.351 30 40 EDEB biogenic Cn1nccc1-c1nnn2c1CO[C@H](CNCc1cccc(C#N)c1)C2 96199222 SBMLLLQJUYTOKH-OAHLLOKOSA-N 349.398 1.239 30 40 EDEB C[C@@H](C#N)CN(C)S(=O)(=O)N1CCc2ccccc2[C@@H]1C(=O)O 596027191 QSFOSIQZVRZYJX-SMDDNHRTSA-N 337.401 1.007 30 40 EDEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OCOC[C@@H]3OCO[C@@H]2C)cc1 5732511 QUTYBMLORNZFAB-UNQGMJICSA-N 344.385 1.203 30 40 EDEB N#Cc1nccnc1N1CCC[C@@H](C(=O)N2CCC(F)(F)CC2)C1 2298183860 BMODNTXHSQPBTL-GFCCVEGCSA-N 335.358 1.822 30 40 EDEB O=[N+]([O-])c1ccccc1/C=N\Nc1ncc(F)c(N2CCOCC2)n1 4937440 UWQANCZBQCAXLW-NVMNQCDNSA-N 346.322 1.807 30 40 EDEB CN(C)S(=O)(=O)c1ccc(NC(=O)C#Cc2ccccc2)cc1 20342085 XWFBOEHORDPEMF-UHFFFAOYSA-N 328.393 1.927 30 40 EDEB C[C@H]1C[C@@H]1c1ccc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)o1 32869667 LLWUWTAYWYRBKO-JQWIXIFHSA-N 328.372 1.308 30 40 EDEB Cn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)c2ccc(C#N)cc2)cn1 107206070 RIYOWYJUHUWWFY-IAGOWNOFSA-N 349.394 1.702 30 40 EDEB CN1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101319018 GDLRQEQKMWKSLJ-DDGKQPTKSA-N 342.417 1.095 30 40 EDEB Cn1c(Nc2ccc(-c3nccs3)cc2)c(C#N)c(=O)n(C)c1=O 12564608 SRECGJUGHPEDFO-UHFFFAOYSA-N 339.380 1.823 30 40 EDEB C=C1C[C@]23C[C@]1(O)CC[C@@H]2[C@@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O 100006638 IXORZMNAPKEEDV-SDEKCSPQSA-N 346.379 1.027 30 40 EDEB in-vitro N#Cc1ccccc1NC(=O)COC(=O)CNC(=O)c1ccccc1 3389973 BAXCWSHBRKREOP-UHFFFAOYSA-N 337.335 1.470 30 40 EDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCC(C)(C)N1CCOCC1 36733074 DAOUZGXATFQBCT-CQSZACIVSA-N 331.416 1.553 30 40 EDEB N#Cc1c(F)cccc1N1CCN(C(=O)NCc2cc[nH]n2)CC1 48287766 HKCSBFDNDNHHSR-UHFFFAOYSA-N 328.351 1.452 30 40 EDEB CCN1CCC[C@H]1CNS(=O)(=O)c1ccc(C#N)c(Cl)c1 48353946 DHCJVYLSPSFYPZ-LBPRGKRZSA-N 327.837 1.974 30 40 EDEB C[C@H](C(=O)OCc1cccc(C#N)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 12844609 MKCYUVHBOYVYCB-KCXAZCMYSA-N 338.363 1.941 30 40 EDEB C/C(=N/N=C1/NC(=O)[C@H](CC(=O)O)S1)[C@@H]1COc2ccccc2O1 13942845 TYGWYOQVTYWECS-FVSOXJBHSA-N 349.368 1.265 30 40 EDEB N#C[C@H](C(=O)c1cnsn1)c1nc(N)nc(Nc2ccccc2)n1 69570493 XPGCUFSALKXKQQ-SECBINFHSA-N 338.356 1.539 30 40 EDEB N/C(=N/C[C@H]1CCCN(c2nccn3cnnc23)C1)N1CCCCC1 97019944 JLNULEHIWVKFHK-CQSZACIVSA-N 342.451 1.141 30 40 EDEB CCOc1cc(C#N)ccc1OCC(=O)N1CCCn2ncnc21 71839415 RNQCZSKNMRZWSK-UHFFFAOYSA-N 327.344 1.364 30 40 EDEB COc1cc2c(nn1)CCN(CC(=O)Nc1sccc1C#N)C2 83925422 ZXPIJGJFWAFESL-UHFFFAOYSA-N 329.385 1.415 30 40 EDEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@H]1CCCO1 217497553 FHYIOGZMQBKKPL-GFCCVEGCSA-N 340.401 1.440 30 40 EDEB Cc1cc(N2CCCCC2)nc(N2CCN(CCO)CC2)c1C#N 71282703 IGYXRCFTQXRGLM-UHFFFAOYSA-N 329.448 1.366 30 40 EDEB N#CCCN(Cc1ccco1)C(=O)CCn1nc2ccccn2c1=O 96408405 VWHYHRNGLCWUTF-UHFFFAOYSA-N 339.355 1.422 30 40 EDEB C=CCN(CC=C)C(=O)Cn1cc(I)cn1 96413718 DCXHFIUGIMVHPG-UHFFFAOYSA-N 331.157 1.688 30 40 EDEB CC(=O)N1CCN(C(=O)CCNc2c(Cl)cccc2C#N)CC1 96429443 AYYZUCCNLSIDGB-UHFFFAOYSA-N 334.807 1.704 30 40 EDEB CC(C)(CCN1CCOCC1)NC(=O)CNc1ccc(C#N)cc1 585127926 MXCAQIGFLSZSLR-UHFFFAOYSA-N 330.432 1.587 30 40 EDEB N#Cc1ccsc1NC(=O)CN1CCN(c2nccs2)CC1 65609767 APVFQUIVNYUOPD-UHFFFAOYSA-N 333.442 1.837 30 40 EDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2 1529454330 XZTPSTLCOMDHLZ-ZQEMZFIHSA-N 336.347 1.802 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 169303990 VKYNYPBNPCWUIW-SEVOSZAFSA-N 327.296 1.575 30 40 EDEB COC(=O)c1ccc(OCC(=O)N[C@@](C)(C#N)C(C)C)c(OC)c1 7033162 QJWNXXOIEKPVKE-KRWDZBQOSA-N 334.372 1.915 30 40 EDEB C=C1C/C(=C\C)C(=O)O[C@H]2CC[N@+]3([O-])CC=C(COC(=O)[C@@]1(C)O)[C@@H]23 1857787959 COHUFMBRBUPZPA-LXDAGVNISA-N 349.383 1.126 30 40 EDEB CCOc1ccc([C@H]2[C@@]3(C#N)C(N)=N[C@@]4(OC[C@H](C)O4)[C@]23C#N)cc1 100215330 VNKUUOCXADILGN-WBVYRUSMSA-N 338.367 1.662 30 40 EDEB Cc1nnc2ccc(N3C[C@@H]4CN(c5ncccc5C#N)C[C@@H]4C3)nn12 2086865382 RUIZHTHKVLCXSO-GASCZTMLSA-N 346.398 1.272 30 40 EDEB N#CCCN(CCN1CCOCC1)C(=O)c1nccc2ccccc12 69492550 ZNXJXOJPWTWRHA-UHFFFAOYSA-N 338.411 1.923 30 40 EDEB CC1(C)Cc2c(C#N)c(OCC(N)=O)nc(-c3ccco3)c2CO1 12321712 XEXVZJNVXGRINV-UHFFFAOYSA-N 327.340 1.929 30 40 EDEB C[C@@H](CNC(=O)c1ccc(C#N)cc1)NC(=O)c1ccc(C#N)cc1 3287772 BQIUXADUQXNDMY-ZDUSSCGKSA-N 332.363 1.978 30 40 EDEB C#CCN(CC(=O)NCC(=O)N1CCCC1)Cc1ccc(C)cc1 58191258 VARYAWXENLIPJM-UHFFFAOYSA-N 327.428 1.169 30 40 EDEB C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1nnc2n1CCCCC2 48273691 HPLARMNOVBMUCX-GFCCVEGCSA-N 345.428 1.916 30 40 EDEB C[C@@H](OC[C@H]1CCCO1)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 65586377 IUFBPGOHOIDISM-GDBMZVCRSA-N 344.415 1.186 30 40 EDEB N#Cc1c(NC(=O)COC(=O)c2cnccn2)sc2c1CCC2 6486211 JUIIJMKKNIRKMV-UHFFFAOYSA-N 328.353 1.694 30 40 EDEB C=CCOc1ccc(NC(=O)C(=O)NC[C@H]2CCCN2CC)cc1 408709123 OSDDZLUUUARLTN-OAHLLOKOSA-N 331.416 1.790 30 40 EDEB C=CCNC(=O)c1cnc(NS(=O)(=O)c2ccc(C)cc2)nc1 408530057 ILLUDTZFZMGMLP-UHFFFAOYSA-N 332.385 1.502 30 40 EDEB Cc1csc([C@H](C#N)C(=O)CCn2nc3ccccn3c2=O)n1 96409054 CAKRNRFMBWECHF-LLVKDONJSA-N 327.369 1.528 30 40 EDEB CN(C)CC(C)(C)CNC(=O)C(=O)Nc1ccc(Cl)c(C#N)c1 76017794 SXEYPFZSFVWHJT-UHFFFAOYSA-N 336.823 1.854 30 40 EDEB COc1c2c(cc3c1[C@@H](C#CCN1CCOCC1)N(C)CC3)OCO2 20113186 OVRLSHYXGLFVRF-OAHLLOKOSA-N 344.411 1.289 30 40 EDEB biogenic CCOC(=O)C1=C(C)NC(=O)[C@@H](C#N)[C@H]1c1ccc([N+](=O)[O-])cc1 100699570 RGRDVGBNPGHMNU-GXTWGEPZSA-N 329.312 1.785 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@@H]2CCCC[C@H]21 40553895 DTBSODDTHHZKRT-IAGOWNOFSA-N 343.427 1.966 30 40 EDEB C#CCNC(=O)CN1CCCN(C(=O)[C@@H](C)SCCCC)CC1 69351058 ZDYGRUJBIPQGEA-OAHLLOKOSA-N 339.505 1.192 30 40 EDEB COC(=O)C1CCN(S(=O)(=O)/N=C(\O)c2ccccc2)CC1 52767230 ZBMPKKKYQSOKNV-UHFFFAOYSA-N 326.374 1.121 30 40 EDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3c(F)cccc3Cl)[C@]12C#N 103010417 YLVWRANTKLAPGE-UBHSHLNASA-N 334.738 1.914 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1csc(CNC(=O)OC(C)(C)C)n1 102758163 ZKVDVSXFYCUEJH-MRVPVSSYSA-N 338.389 1.236 30 40 EDEB N#Cc1ccccc1CN1CCN([C@H](C(N)=O)c2ccccc2)CC1 24993103 VBUVFSQAMNKWHY-IBGZPJMESA-N 334.423 1.902 30 40 EDEB Cc1cc(NC(=O)[C@@H](C)N2CCN(c3ccc(C#N)cn3)CC2)on1 60480970 GMGXAFIGYHHRMV-CYBMUJFWSA-N 340.387 1.399 30 40 EDEB CCC(C)(C)NC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 58295152 CHMLXFCHLGWEIT-GOSISDBHSA-N 342.399 1.630 30 40 EDEB CCOc1ncccc1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 65401503 VZOQTLMNNVYTIY-UHFFFAOYSA-N 337.383 1.709 30 40 EDEB N#Cc1ncn(CC(=O)NCCSCc2ccc(Cl)cc2)n1 14144056 QIBNTQALXZMKBL-UHFFFAOYSA-N 335.820 1.853 30 40 EDEB Cc1nc(C)n(C[C@@H]2CN(Cc3ccc(F)cc3C#N)CCO2)n1 72253549 LUXDANOSNNSDSA-KRWDZBQOSA-N 329.379 1.807 30 40 EDEB C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCCC 409074383 QLYHHOJYHBVXBM-UHFFFAOYSA-N 344.367 1.962 30 40 EDEB CN(C)/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1 225545649 PDMAKBHFFBENFU-UHFFFAOYSA-N 330.479 1.299 30 40 EDEB CN1CCC[C@@H](C/N=C(/N)N2CCN(c3ccc(F)cc3)CC2)C1 195535112 OSWWAPMZSCIQIH-HNNXBMFYSA-N 333.455 1.604 30 40 EDEB CN(C)C(=O)[C@@H]1CC[C@@H](C/N=C(/O)c2c(F)ccc(O)c2F)O1 330903062 YBYAZGBMBLXAHL-KWQFWETISA-N 328.315 1.611 30 40 EDEB CCn1nccc1CCN1C[C@@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12 252494169 NMTLMHWKSLZEJV-KUHUBIRLSA-N 335.411 1.791 30 40 EDEB C#CCN(Cc1ccc(C)cc1)C(=O)c1ccnc2c(C(N)=O)cnn12 95449161 CAWKRJGIYWHNHV-UHFFFAOYSA-N 347.378 1.412 30 40 EDEB CC[C@]1(C)NC(=O)N(/N=C/c2ccc(N3CCOCC3)s2)C1=O 3528376 OAYDVWACXCHOHO-BMANGOCTSA-N 336.417 1.639 30 40 EDEB Cc1nnc2ccc(N3CCCN(c4ccc(C#N)cn4)CC3)nn12 1775986100 VJSOGWBWNLKCMC-UHFFFAOYSA-N 334.387 1.416 30 40 EDEB COCCCN1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1ccccc1 100975605 CROZHQBQEXJIOW-BFWGRDPESA-N 342.442 1.732 30 40 EDEB N#Cc1c(Cl)nsc1N1CCC(C(=O)N2CCOCC2)CC1 51282478 KLKJAXJWRWEDNP-UHFFFAOYSA-N 340.836 1.743 30 40 EDEB COc1cccc(C(=O)[C@H](C)[n+]2cc([N+](=O)[O-])n(CCO)c2C)c1 54362861 AGPYPKVCAKNKND-NSHDSACASA-N 334.352 1.437 30 40 EDEB CC(C)NC(=O)[C@@H](C#N)C(=O)[C@@H]1CCCN(C(=O)c2ccccc2)C1 102762029 CICUEIBFAKSOAL-CVEARBPZSA-N 341.411 1.772 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@H](C)c2cccnc2)CC1 108373948 XLHRSWKWTGSYTJ-AEFFLSMTSA-N 343.475 1.767 30 40 EDEB COc1cccc(C[C@H]2CCCN2CCC(=O)N(CC#N)CC#N)c1 65609133 IAFHJUMHFXMGMD-QGZVFWFLSA-N 340.427 1.968 30 40 EDEB C=CCn1c(S[C@H](C)C(N)=O)nnc1[C@@H]1COc2ccccc2O1 6910539 RVKHTFWAWKTNON-MFKMUULPSA-N 346.412 1.943 30 40 EDEB C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OC 409066271 KUIJGGIMQTWDRF-UHFFFAOYSA-N 346.408 1.737 30 40 EDEB C#CCOc1ccc(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 96489493 MHITZYTWSLYTHZ-QGZVFWFLSA-N 348.468 1.003 30 40 EDEB C[C@@H](Nc1ccc(CCN2CCOCC2)cc1)C(=O)N(C)CCC#N 79029723 KSJZAKSFWLXSKE-MRXNPFEDSA-N 344.459 1.734 30 40 EDEB CC/N=C(/NCCn1cccc1)N[C@@H]1CCN(CC(F)(F)F)C1 97229868 ARIFZVLOASUEDF-CYBMUJFWSA-N 331.386 1.680 30 40 EDEB C=CCOC[C@@H]1CN(C(=O)[C@H]2CCCO2)Cc2nnn(CC3CC3)c21 96045638 RUZQHMCLLBNSBS-GOEBONIOSA-N 346.431 1.496 30 40 EDEB C#CC[C@H](NC(=O)COCc1ocnc1C(=O)OC)c1ccccc1 585123530 HCTZRUGCUGKKCX-AWEZNQCLSA-N 342.351 1.859 30 40 EDEB CC(C)(C)OC(=O)N[C@@H](CCCC#N)C(=O)N1CCCOCC1 497058457 YVWDTWSXKCHNRG-ZDUSSCGKSA-N 325.409 1.822 30 40 EDEB C[C@@H](OC[C@@H]1CCCO1)/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 69284025 XQVRAGMYVXDWDB-YPMHNXCESA-N 338.385 1.788 30 40 EDEB C#CCOC(=O)c1cc(S(=O)(=O)NCCOC)ccc1Cl 60708910 GXZGNTCOKLOIIF-UHFFFAOYSA-N 331.777 1.055 30 40 EDEB N#Cc1ccsc1NC(=O)CCN1CCO[C@@H](Cn2cccn2)C1 69376675 BMSDXRUHXWFQPX-CQSZACIVSA-N 345.428 1.546 30 40 EDEB CCOC(=O)[C@@H]1CCCCN1C(=O)COc1ccc(C#N)cc1OC 48264735 HHQKCSZPCDXKSY-AWEZNQCLSA-N 346.383 1.890 30 40 EDEB Cc1nc(C)n(C[C@H]2CCCN(CC(=O)N[C@@](C)(C#N)C3CC3)C2)n1 69841340 GPTCLPPVZLTQRL-YJBOKZPZSA-N 344.463 1.415 30 40 EDEB C=CCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 65566365 IUAJQRDIFZHDTC-UHFFFAOYSA-N 344.383 1.764 30 40 EDEB C=C(C)CN(CC)C(=O)CNc1cc(-n2nnnc2C)ccc1F 66470588 NOZWUIXCGKNWTJ-UHFFFAOYSA-N 332.383 1.946 30 40 EDEB CC/N=C(/NCCC(=O)N(C)C)NCCc1cc(C)ccc1OC 78813925 FCOOAWNESNCXIA-UHFFFAOYSA-N 334.464 1.580 30 40 EDEB N#CCNC(=O)[C@@H](c1cc(Br)cs1)N1CCOCC1 521299196 VWLJHFAUVKTGFG-LLVKDONJSA-N 344.234 1.524 30 40 EDEB C[C@@H]1C[C@@H](C(=O)NCCn2cc(C#N)c(O)nc2=O)CC(C)(C)C1 585130973 HGKJPVFYPACZLL-VXGBXAGGSA-N 332.404 1.399 30 40 EDEB N#Cc1ccnc(N2CCN(c3nc(N)nc4c3CCCC4)CC2)c1 591893350 VVQHOEYWLRXYQS-UHFFFAOYSA-N 335.415 1.531 30 40 EDEB CCS(=O)(=O)OCCN1C(=O)c2cccc3cccc(c23)C1=O 226858961 QMJCFWQEXFXNAA-UHFFFAOYSA-N 333.365 1.802 30 40 EDEB CC(C)c1nnc(/N=C(\O)CN(C)[C@@H]2CCS(=O)(=O)C2)s1 40501025 JOUVNYSBKHMBPL-SECBINFHSA-N 332.451 1.368 30 40 EDEB CN1/C(=C\C(=O)COC(=O)[C@@H]2COCCO2)C(C)(C)c2ccccc21 46308595 DVOMWAUGVSVXBG-IUPCOXQMSA-N 345.395 1.826 30 40 EDEB Cc1c(C#N)c(NC(=O)CN2CCNC(=O)C2)n(C2CCCC2)c1C 54583073 NXHFGIIVADPIFP-UHFFFAOYSA-N 343.431 1.462 30 40 EDEB Cc1nc(SCC(=O)N2CCC[C@H](C(N)=O)C2)c(C#N)c(C)c1C 12523471 FPZUMNSRBXIUGU-ZDUSSCGKSA-N 346.456 1.695 30 40 EDEB N#Cc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc1 44893319 INVKIINFEOKCPP-UHFFFAOYSA-N 342.424 1.605 30 40 EDEB C=CCO[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1 58355819 VMMCMTKOERQBSB-LBPRGKRZSA-N 338.354 1.840 30 40 EDEB Cc1cc(Br)ccc1NC(=O)C[N+]12CCN(CC1)CC2 13141405 RAMUHWGBGBYBGB-UHFFFAOYSA-O 339.257 1.842 30 40 EDEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccccn2)nc1 5166910 SVAJXCJNMJIWOB-WOJGMQOQSA-N 333.417 1.953 30 40 EDEB Cc1noc(C)c1N(C)CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1 92643120 MMSDDHGBWYRHEA-HNNXBMFYSA-N 333.436 1.420 30 40 EDEB COC(=O)Cc1cc(=O)[nH]c(SCc2cc(C#N)ccc2F)n1 9482880 CPCCXTOTAYLDSQ-UHFFFAOYSA-N 333.344 1.788 30 40 EDEB Cc1ccn(CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c(=O)c1C#N 97141212 DJZMGKVTGBIBKT-UHFFFAOYSA-N 338.323 1.526 30 40 EDEB C[C@H](OC[C@@H](O)CNC(=O)c1ccc(C#N)cn1)c1ccccc1 95393953 PYSLCTNJQKFXMY-BBRMVZONSA-N 325.368 1.822 30 40 EDEB CC/N=C(/NCc1nnc2n1CCC2)N(C)Cc1cccc(OC)c1 73736108 KUESOKNQIQVDFJ-UHFFFAOYSA-N 342.447 1.830 30 40 EDEB N#Cc1ccc(N2C[C@]3(CCN(C(=O)[C@H]4CCCO4)C3)CC2=O)cc1 96238866 JLXXVLAVEPPHGA-VQIMIIECSA-N 339.395 1.693 30 40 EDEB CCOCCOc1ccc(S(=O)(=O)N=c2cc[nH]c(C#N)c2)cc1 585141094 PIEJEWYYLAZMCB-UHFFFAOYSA-N 347.396 1.591 30 40 EDEB CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2C#N)cc1 16096281 DDOMABCCMZLTDX-UHFFFAOYSA-N 336.394 1.763 30 40 EDEB CCCCOc1ccc(/C=N\N=C(/N)c2nonc2N)cc1OC 16639301 GOHGREAVQBMLEK-NVMNQCDNSA-N 332.364 1.579 30 40 EDEB CN1CCCN(C(=O)C(=O)Nc2ccc(C(C)(C)C#N)cc2)CC1 161957365 QWXHSIYYUGBKKU-UHFFFAOYSA-N 328.416 1.590 30 40 EDEB C#CCn1/c(=N/C(=O)C2CC2)sc2cc(S(C)(=O)=O)ccc21 100875478 NYQZUIIRMWZXQT-NXVVXOECSA-N 334.422 1.577 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1cccc(-n2ccc(C(F)(F)F)n2)c1 101652923 CLYXHJRODMZJBM-LLVKDONJSA-N 336.273 1.960 30 40 EDEB C=CCNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 3572858 CDROIBURNRQITA-UHFFFAOYSA-N 349.390 1.784 30 40 EDEB C[C@H]1CN(C(=O)Cn2cc(Nc3ccc(C#N)cn3)cn2)C[C@@H](C)O1 78369235 GOISCMKHRXBXLJ-BETUJISGSA-N 340.387 1.529 30 40 EDEB CCOC(=O)/C(=N/Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(C)=O 13118256 QVOBHZBXJJTWDC-XDJHFCHBSA-N 344.371 1.404 30 40 EDEB COc1ccccc1N1/C(=N/C(C)=O)S[C@@H]2CS(=O)(=O)C[C@@H]21 5489961 DLXKFWXQEHCVPV-ITCLLNIHSA-N 340.426 1.317 30 40 EDEB C=CCc1ccc(OCC(=O)N(C)CCCNC(C)=O)c(OC)c1 71910408 PYTSBAPRQFUPID-UHFFFAOYSA-N 334.416 1.787 30 40 EDEB CC[C@@H]1CN(CC(=O)Nc2oc(C)c(C)c2C#N)CCN1C[C@@H](C)O 84736450 DPHQBRMFDBDLDR-IUODEOHRSA-N 348.447 1.484 30 40 EDEB N#CCn1nc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n2c1=O 64860603 WQFDEKGMSUBMQM-UHFFFAOYSA-N 349.325 1.522 30 40 EDEB O=c1ccc(-c2ccccc2Cl)nn1C/C(O)=N/c1ncn[nH]1 95475824 VKQKFULXJOQZTH-UHFFFAOYSA-N 330.735 1.970 30 40 EDEB CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 85605815 PYIDGJJWBIBVIA-SFFUCWETSA-N 348.480 1.724 30 40 EDEB in-vitro C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@@](C)(C#N)C2CC2)C1=O 4289009 VYWIZIWSIYALRM-ROUUACIJSA-N 340.383 1.262 30 40 EDEB N#Cc1nccnc1N1CCN(c2nc(O)cc(C(F)F)n2)CC1 2086954105 AVGQNBIKVYIKOX-UHFFFAOYSA-N 333.302 1.108 30 40 EDEB N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Cl)cc1 4126281 IMMXAQPHXICKDD-SOUVJXGZSA-O 326.763 1.749 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NCC[C@@H](O)c1cccs1 77115299 YNBGKBMHAHTXEA-CYBMUJFWSA-N 329.381 1.798 30 40 EDEB COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)cc1 813432 YKNFFDRHCRUDAL-HNNXBMFYSA-N 335.356 1.599 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1 101318240 MHRLZZDVWWBLTM-LPPHJRPXSA-N 338.454 1.925 30 40 EDEB Cn1c(=O)c2c(-c3ccc(Cl)cc3)c(C#N)c(N)nc2n(C)c1=O 19681735 DDXGEAKCEBOTHN-UHFFFAOYSA-N 341.758 1.406 30 40 EDEB Cc1ccc(N/N=C(/C(=O)N2CCN(C)CC2)C(N)=S)cc1C 16949038 ISDGFPPRFAMTPW-XMHGGMMESA-N 333.461 1.131 30 40 EDEB C=CCNC(=O)CN1CCN(C(=O)Nc2cccc(COC)c2)CC1 71911745 KPSACOVCRAECJC-UHFFFAOYSA-N 346.431 1.285 30 40 EDEB COc1cc(N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)nn1C 548139994 UZDJWMRQSKKSQJ-AWEZNQCLSA-N 325.372 1.908 30 40 EDEB Cc1noc([C@H](C)N2CCN(c3nnc(C)c(C)c3C#N)CC2)n1 69393968 UECPUQCJTBFNEX-LBPRGKRZSA-N 327.392 1.540 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 5638174 RLMNMALEZLGGGT-HNNXBMFYSA-N 330.344 1.294 30 40 EDEB C#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 22918213 JYMRNMLFRMTEBT-PMACEKPBSA-N 330.472 1.984 30 40 EDEB Cn1ncc2c(N3CCN(c4cccc(F)c4C#N)CC3)ncnc21 40490270 KSBFELQWZPBPNT-UHFFFAOYSA-N 337.362 1.701 30 40 EDEB C=CCNC(=O)NC(=O)CSc1nc2nc(C)c(C)c(C)n2n1 40539704 JDENDJBHCGUQPR-UHFFFAOYSA-N 334.405 1.153 30 40 EDEB Cc1n[nH]c(=S)n(/N=C/c2ccc(O)c(Br)c2)c1=O 553090 WTKDCIMVJWFIMT-WLRTZDKTSA-N 341.190 1.960 30 40 EDEB C=CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1cc(OC)ccc1C 22229586 BPJYURPRAFZXHB-CQSZACIVSA-N 338.429 1.459 30 40 EDEB C#CCNC(=O)c1ccc(N[C@@H]2CCN(Cc3ccccc3)C2=O)nc1 95395953 SJMAVQGVZVABNB-QGZVFWFLSA-N 348.406 1.658 30 40 EDEB COC(=O)c1sccc1S(=O)(=O)Nc1cc(C#N)ccc1O 75093692 ZNEUUAXLQDYEDO-UHFFFAOYSA-N 338.366 1.913 30 40 EDEB C=C(CNC(=O)N1C[C@H]2COCC[C@@]2(C(=O)NC)C1)c1ccccc1 1553360216 XIXWSXFHFXEMJK-QFBILLFUSA-N 343.427 1.494 30 40 EDEB Cn1cc(CN2CC[C@@]3(CC(=O)N(c4ccc(C#N)cc4)C3)C2)cn1 96238836 FCAVEEGJFLSIHY-LJQANCHMSA-N 335.411 1.921 30 40 EDEB C=C1[C@H](C(=O)NCCc2ccco2)[C@H]1C(=O)NCCc1ccco1 585121676 VVJPAEWHVGSLBC-HOTGVXAUSA-N 328.368 1.692 30 40 EDEB CN(c1cccc(C#N)c1)[C@@H]1CCN(C(=O)[C@]2(C)CCC(=O)NC2)C1 585126271 UTRNOILERMDLAF-VQIMIIECSA-N 340.427 1.512 30 40 EDEB C#C[C@@H](C)NS(=O)(=O)c1cccc(N(C)Cc2cnn(CC)c2)n1 1615051204 YJTANFBBOGYFCT-CYBMUJFWSA-N 347.444 1.234 30 40 EDEB C=C(C)CN1CCN(C(=O)[C@@]2(C)CC(=O)N=C3C=C(C)C=CN32)CC1 19461953 KCZFRKSFPJPGRO-LJQANCHMSA-N 342.443 1.570 30 40 EDEB C#CCOc1ccc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1OC 4649348 LNUDTBXTCBCYCX-GQCTYLIASA-N 343.295 1.575 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCO[C@@H](C(=O)N3CCCCC3)C2)n1 1889096838 PTZZLQMSGISTDS-MRXNPFEDSA-N 328.416 1.788 30 40 EDEB N#Cc1ccc(N2C[C@@H]3CCN(c4nccn5nccc45)[C@H]3C2)nc1 1889148832 FMJFRVXPKVABGW-HOCLYGCPSA-N 331.383 1.711 30 40 EDEB CCOc1ccc([C@@H]2C(C(C)=O)=C(C(=O)OC)N=C3N=NNN32)cc1 386559 PLDNBGIGUGRVBP-CQSZACIVSA-N 343.343 1.700 30 40 EDEB Cc1nc(C)n(C[C@@H]2CCCN2CC(=O)NC2(C#N)CCCC2)n1 69490872 YJUNLRJGHYMGOQ-HNNXBMFYSA-N 330.436 1.312 30 40 EDEB C=CCN1/C(=N/C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 6719787 ZXJKBXVHMJVDOY-FJOSAAFMSA-N 336.438 1.583 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C\Nc2ccc(NC(C)=O)cc2)C1=O 4819867 UJYFKYDUYZMRLS-UKTHLTGXSA-N 328.328 1.205 30 40 EDEB CCS[C@@H]1CCC[C@H](N/C(=N\C)NC[C@@H]2CN(C)CCN2C)C1 88864727 XNRSHQGLMCWUFD-ARFHVFGLSA-N 341.569 1.462 30 40 EDEB N#Cc1ccc(OC[C@H](O)CN2C(=O)CC3(CCCC3)C2=O)cc1 21576500 LQOJQPCONXYFES-CQSZACIVSA-N 328.368 1.617 30 40 EDEB N#Cc1nccnc1N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1 1775974746 NWFIJHTZWSWQOG-UHFFFAOYSA-N 348.341 1.772 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 100937467 HDBKPAFJMFGCBZ-PSVJWRSCSA-N 338.454 1.346 30 40 EDEB CC(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCCCCC1 40051250 BZSFMFFULMKITG-HNNXBMFYSA-N 347.463 1.268 30 40 EDEB COc1ccc(/C=N/N2CC(=O)N3[C@H]4C=C[C@@H](CC4)N3C2=O)cc1 104318188 NXVLKHNSUMCWHB-JXIDHOQNSA-N 326.356 1.611 30 40 EDEB N#Cc1ccnc(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c1 24442749 KCHQICBQTPMPHM-UHFFFAOYSA-N 349.460 1.196 30 40 EDEB C#CCN1CCCC[C@H]1C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 58245477 RSZHLBWMUYPJHE-KRWDZBQOSA-N 348.410 1.752 30 40 EDEB COc1ccc(/C(C)=N/N=C2/NC(=O)C[C@H](C(=O)O)S2)cc1F 13146813 DOBAJHHBWPJDBO-RGOWCBCBSA-N 339.348 1.621 30 40 EDEB CC(C)(C)n1cc(C#N)c(NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)n1 72308005 OKOICXZTGPAFNC-UHFFFAOYSA-N 344.331 1.218 30 40 EDEB COc1ccc(CN[C@H]2CCN(S(C)(=O)=O)C[C@H]2C)cc1C#N 72300604 AUYHYCSNSNZCFE-DOMZBBRYSA-N 337.445 1.326 30 40 EDEB C[C@@H](C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1)S(C)(=O)=O 97366714 NHFWJYKXDYGAOS-JTQLQIEISA-N 349.437 1.977 30 40 EDEB CC(=O)Nc1ccc(/C=N\NC(=S)N[C@H]2CN3CCC2CC3)cc1 33487805 HYRFGBGTRZFUDR-PMFHANACSA-N 345.472 1.537 30 40 EDEB C[C@H](CC#N)N(C)C(=O)C(=O)Nc1cncc(Br)c1 132313389 IOKOTTYBMMDNPV-MRVPVSSYSA-N 325.166 1.543 30 40 EDEB Cc1oc(C)c(S(N)(=O)=O)c1C(=O)Nc1ccc(OCC#N)cc1 40553434 GDZAIYVKHMYMLU-UHFFFAOYSA-N 349.368 1.699 30 40 EDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C#N)CO 225642709 KSOSWCUSEXWDBO-FRRDWIJNSA-N 344.230 1.852 30 40 EDEB N#Cc1cc2c([nH]c1=O)CCN(C(=O)CSc1ccncc1)C2 225682415 BGQMLWUECHTZIX-UHFFFAOYSA-N 326.381 1.319 30 40 EDEB COc1cccc(C(=O)O/N=C(\N)CS(=O)(=O)c2ccccc2)c1 6182426 WWEKSHDKMHRIPB-UHFFFAOYSA-N 348.380 1.598 30 40 EDEB N#Cc1ccnc(N2CCC(C(=O)N3CCC(F)(F)CC3)CC2)n1 1888844646 UUFUHPHBRLECFC-UHFFFAOYSA-N 335.358 1.822 30 40 EDEB COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S1 7882740 HTFIEBANQAFWGQ-NSHDSACASA-N 341.820 1.903 30 40 EDEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1C[C@H](C)O[C@H](C)C1 24959192 WBVGVVUUTSRAMZ-TXEJJXNPSA-N 341.415 1.786 30 40 EDEB Cc1oc(NC(=O)CN2CCN(c3cnccn3)CC2)c(C#N)c1C 27635160 XNKXKDIZDFYSGR-UHFFFAOYSA-N 340.387 1.319 30 40 EDEB N#Cc1cccc(NS(=O)(=O)[C@H]2CS(=O)(=O)c3ccccc32)c1 58342569 NGTZNRBEHLHWDA-HNNXBMFYSA-N 348.405 1.829 30 40 EDEB CC[C@@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 45031740 SWAVAMGQCNFFJE-CQSZACIVSA-N 343.431 1.622 30 40 EDEB C=CCNC(=O)COC(=O)c1nn(-c2ccccc2)c2c1CCC2 12920450 CKDWVOZYGMCQQA-UHFFFAOYSA-N 325.368 1.820 30 40 EDEB N#Cc1ccc(OCCCN2CCO[C@@H](Cn3cncn3)C2)cc1 69974395 ODYOTRMFXLNRER-QGZVFWFLSA-N 327.388 1.320 30 40 EDEB C#CCN1CCCC[C@@H]1C(=O)NCCCCN1CCN(CC)CC1 71907643 IXWBKRIRVMLGND-GOSISDBHSA-N 334.508 1.008 30 40 EDEB CCOCCC/N=C(\NCc1ccc(OC)cc1)NC[C@@H](O)C1CC1 72301903 XFTJOINUSZXMDY-GOSISDBHSA-N 349.475 1.928 30 40 EDEB N#Cc1cc(S(N)(=O)=O)ccc1N[C@H]1CCN(CC(F)(F)F)C1 84350829 BDRYZJDACCTZFS-JTQLQIEISA-N 348.350 1.254 30 40 EDEB CCS(=O)(=O)N(C)CCCNC(=O)Nc1ccc(F)cc1C#N 97473481 GXAIIQIQSQJRMK-UHFFFAOYSA-N 342.396 1.490 30 40 EDEB CC1=CC(=O)/C(=C\Nc2ccc3c(c2)nc(CN(C)C)n3C)C(=O)O1 1547200793 FZGCVRUOMCXTRL-UKTHLTGXSA-N 340.383 1.960 30 40 EDEB CSc1ccc([C@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1 55227810 GHMAZSADYOAIQY-NWANDNLSSA-N 326.381 1.597 30 40 EDEB C=CC[C@@H](CO)NS(=O)(=O)c1cc(C)cc(Br)c1 187857982 OFQJYGAMCACDSI-NSHDSACASA-N 334.235 1.973 30 40 EDEB CCCCCN1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1 30874923 UBWCPQPAVBCPQE-UHFFFAOYSA-N 328.413 1.470 30 40 EDEB O=C(C#Cc1ccccc1)NC[C@H](O)COc1ccc(F)c(F)c1 96475350 WKJOYTXQELANMQ-AWEZNQCLSA-N 331.318 1.872 30 40 EDEB CN(CC(=O)Nc1cc(C#N)ccc1Br)S(C)(=O)=O 585124983 BWVASLDTIZROQX-UHFFFAOYSA-N 346.206 1.151 30 40 EDEB Cc1cc(C)c(/C=N/Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c(C)c1 17002395 NNEAHFFWSLTIGA-QGMBQPNBSA-N 340.387 1.332 30 40 EDEB C#CCN1CCC(C(=O)NCCNC(=O)c2ccccc2Cl)CC1 50030910 AYIOIPFQDLFLER-UHFFFAOYSA-N 347.846 1.531 30 40 EDEB C#CCNC(=O)CNC(=O)Nc1cccc(Cl)c1-n1cccn1 51616201 JJDDPOLKIXYHLN-UHFFFAOYSA-N 331.763 1.397 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 77671 MZOLDEHBXPEMDT-KRWDZBQOSA-N 344.411 1.693 30 40 EDEB C[C@H](NC(=O)NCCCN(C)S(C)(=O)=O)c1ccc(C#N)cc1 41380589 QPTSTITWUOFETG-LBPRGKRZSA-N 338.433 1.200 30 40 EDEB Cc1ccoc1C(=O)[C@@H](C#N)C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 102765486 NICDBEMSDHNOTI-UWVGGRQHSA-N 342.273 1.890 30 40 EDEB COC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(-n2cccc2)cc1 103503023 GKRDNIQYSMORMJ-XJKSGUPXSA-N 325.368 1.951 30 40 EDEB Cn1cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cn1 47460705 VYWDFXSVPNXDIR-UHFFFAOYSA-N 326.360 1.120 30 40 EDEB N#Cc1ccc(OCC(=O)N2CCC(CN3CCOCC3)CC2)cc1 47423102 UKOAOVKKDMYYHR-UHFFFAOYSA-N 343.427 1.508 30 40 EDEB C[C@H](C(=O)N1CCCC1)N1CCN(c2ccc(C#N)cc2F)CC1 58323037 PTPIJGADOILLKK-CQSZACIVSA-N 330.407 1.830 30 40 EDEB CCc1nnc2n1CCN(C(=O)[C@@H](C)Oc1cccc(C#N)c1)C2 69461888 RWHIEWCIYQDFEO-GFCCVEGCSA-N 325.372 1.522 30 40 EDEB CN(CCO)S(=O)(=O)c1ccccc1CNc1ccc(C#N)cn1 71903128 SOKQIHPNQXZCND-UHFFFAOYSA-N 346.412 1.178 30 40 EDEB COC[C@@H]1CN(C(C)=O)CC12CCN(c1cnc(C#N)nc1)CC2 247974277 ZEIDLVJXENMKSL-AWEZNQCLSA-N 329.404 1.060 30 40 EDEB CN(C)C(=O)C[C@@]1(O)CCCN(CCOc2cccc(C#N)c2)C1 591649406 YWCUUAMHLKEZAG-SFHVURJKSA-N 331.416 1.242 30 40 EDEB N#CCc1ccc(CNC(=O)[C@H]2CC[C@@H](C(=O)O)N2C2CC2)cc1 596010373 HVQJJQKVBHGKRZ-CVEARBPZSA-N 327.384 1.449 30 40 EDEB N#Cc1cccnc1N1CCN(c2nc(O)c(F)c(C3CC3)n2)CC1 1888866890 STVUDDVCNBPLIF-UHFFFAOYSA-N 340.362 1.792 30 40 EDEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCN(C)C)[C@H]3[C@@H]3O[C@@]132 20112061 GGYOTCZVVQRMSK-NJUPKOGBSA-N 336.476 1.663 30 40 EDEB biogenic N#Cc1ccc(OCCCN2CCC(N3CCNC3=O)CC2)cc1 52217502 GIYCRGCULYKCDD-UHFFFAOYSA-N 328.416 1.817 30 40 EDEB COCCNC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 24209869 NUXYHXKTVUAQLQ-UHFFFAOYSA-N 332.360 1.445 30 40 EDEB COCCN1C[C@H](C(=O)[C@H](C#N)C(=O)c2cc(C)cc(C)c2)CC1=O 102765803 ASHAOKIDOCNYHX-HZPDHXFCSA-N 342.395 1.690 30 40 EDEB COCCC/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2 48536363 RUVJGONODIDRIM-UHFFFAOYSA-N 329.374 1.920 30 40 EDEB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NC1(C#N)CCCCC1)C2=O 5168065 KGUPEWDANZNQJX-ACJLOTCBSA-N 346.431 1.830 30 40 EDEB CC(C)OCCCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21 5152722 PGNWDJQLBWNVEV-UHFFFAOYSA-N 338.367 1.696 30 40 EDEB CCCC/N=C(/NCCc1ccccn1)N1CCN(C(C)=O)CC1 69617313 JUOOWXGQJBEDFA-UHFFFAOYSA-N 331.464 1.534 30 40 EDEB Cc1cc(NC(=O)CN(C)c2ncnc3c2cnn3CCC#N)no1 97200074 QOKUYBSEEZHITP-UHFFFAOYSA-N 340.347 1.111 30 40 EDEB C#CC[C@H](NC(=O)CSc1cccc(Br)c1)C(N)=O 95452168 KFEFDLBXZTXHQI-NSHDSACASA-N 341.230 1.535 30 40 EDEB CCOc1ccc([C@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc1 55220669 PJUKYEKWVRZSLQ-NUEKZKHPSA-N 326.356 1.520 30 40 EDEB C=CCNC(=O)c1ccc(NC2CCN(C(=O)COC)CC2)nc1 79029443 SHXZRMNGTMOLCN-UHFFFAOYSA-N 332.404 1.047 30 40 EDEB N#Cc1ccsc1NC(=O)CN1CCN(c2ncccn2)CC1 35884100 NIMWCKVIWMORCH-UHFFFAOYSA-N 328.401 1.170 30 40 EDEB N#Cc1cccc(C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)c1 225483775 ZEFXKQDEOFEASB-HNNXBMFYSA-N 333.351 1.904 30 40 EDEB C#CC[N@+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H](O)C2 252460981 JQICIHDXPAIITB-DBENCMRHSA-N 344.431 1.050 30 40 EDEB biogenic N#Cc1cccc(N2C[C@@]3(CCN(C(=O)[C@H]4CCOC4)C3)CC2=O)c1 1565550172 SHTHMXYHLAPAMQ-KXBFYZLASA-N 339.395 1.550 30 40 EDEB CCn1cc(C#N)c(=O)n(CC(=O)N2CCC[C@H]3CCCC[C@H]32)c1=O 21593264 UUCAKRSNDJTHLE-UKRRQHHQSA-N 344.415 1.083 30 40 EDEB N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1 2619960 ONEBYFJUYFCKSN-UHFFFAOYSA-N 343.261 1.374 30 40 EDEB COc1ccc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 100937493 YYDKCTVTWITPBU-QWBYSSASSA-N 340.426 1.317 30 40 EDEB C[C@H](Cn1cccn1)NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 44918816 KXFSMLUVDOGLPF-CQSZACIVSA-N 338.415 1.571 30 40 EDEB Cc1ccc(/C(O)=N/S(=O)(=O)Cc2ccc(C#N)cc2)c(=O)[nH]1 62674486 IHCCKSWSWGUWDN-UHFFFAOYSA-N 331.353 1.390 30 40 EDEB Cc1ccc(C(=O)/C=C(\O)C(=O)NCCCN2CCOCC2)cc1 8695027 GBFFZEKKLNZFDV-LGMDPLHJSA-N 332.400 1.458 30 40 EDEB N#CC1(NC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)CCC1 69484099 WRJOESRTVOYKKK-UHFFFAOYSA-N 325.290 1.998 30 40 EDEB N#Cc1nccnc1Sc1ccc(S(=O)(=O)N2CCCC2)cn1 69483882 UZAZAPWHNCUSJD-UHFFFAOYSA-N 347.425 1.679 30 40 EDEB N#Cc1cc2c(nc1N1CCN(C(=O)[C@H]3CCCO3)CC1)CCCC2 301067210 CQHSKPJVRQCJQG-QGZVFWFLSA-N 340.427 1.660 30 40 EDEB C/N=C(\NCc1ccco1)NC[C@@H](c1ccc(C)o1)N1CCOCC1 84195140 SRXVXYLRBSCRFH-INIZCTEOSA-N 346.431 1.920 30 40 EDEB Cc1nnc(NC[C@H](O)COc2ccc3c(c2)OCO3)c(C#N)c1C 71827966 KQSBERFQILPQKM-LBPRGKRZSA-N 342.355 1.546 30 40 EDEB N#Cc1ccc(N2CCN(C[C@@H](O)COc3ccccc3)CC2)nc1 71821782 RDWSVOZWQJAOFA-QGZVFWFLSA-N 338.411 1.515 30 40 EDEB CC(=O)NCCN/C(=N/[C@@H](C)[C@@H]1CCCO1)NCCCOC(C)C 95397065 UKEUYEPKTIDKTM-HOCLYGCPSA-N 342.484 1.040 30 40 EDEB C#CCNC(=O)CNc1cc(C(=O)N2CCSCC2)ccc1C 95963866 BZKHQTZPNUMHMV-UHFFFAOYSA-N 331.441 1.345 30 40 EDEB C#CCN1CCN(C(=O)N[C@@H]2CCC[C@H](C(=O)NC(C)C)C2)CC1 89899455 ZFOHAYXMLJPCNE-JKSUJKDBSA-N 334.464 1.030 30 40 EDEB Cc1ccc(NCCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)nc1C#N 195576767 KJNPYIIXYXAQDR-PYTWLRIVSA-N 336.395 1.871 30 40 EDEB C=C(Br)CN(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 89943869 ZADRLXDFNFCFMU-NEPJUHHUSA-N 338.267 1.563 30 40 EDEB C=CCn1c2cc(C)oc2c2cnn(CC(=O)NC(C)C)c(=O)c21 12145129 UIZGVEDXFOGEKB-UHFFFAOYSA-N 328.372 1.963 30 40 EDEB N#Cc1nccnc1N1C[C@@H]2CCC[C@]2(COc2ncc(F)cn2)C1 1888843970 JHJYRDAAVOQMPL-YVEFUNNKSA-N 340.362 1.963 30 40 EDEB Cn1cnc2ncnc(N3C[C@H]4CN(c5ncccc5C#N)C[C@@H]4C3)c21 2086865425 VNQKFNYAFCEEHH-ZIAGYGMSSA-N 346.398 1.203 30 40 EDEB CC[C@@H]1CCCCN1C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 29750041 IFQSCZZYHYVZEQ-CYBMUJFWSA-N 330.388 1.008 30 40 EDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@@]12C#N 1302134 HWKYPXMEMPTAHC-BHYGNILZSA-N 337.383 1.572 30 40 EDEB N#C[C@@H](C(=O)NC[C@@H]1CCCO1)C(=O)c1ccccc1OC(F)F 103502332 IPQDAWOHHLQUSB-CMPLNLGQSA-N 338.310 1.906 30 40 EDEB Cc1cc(NC(=O)CN2CCN(Cc3cccc(C#N)c3)CC2)no1 22840555 XKFCTGBSACQAGP-UHFFFAOYSA-N 339.399 1.611 30 40 EDEB O=C1NC(=S)N=C(O)/C1=N/Nc1ccc(Cl)c(C(=O)O)c1 2427346 LGRAQKWOJKOXMU-UHFFFAOYSA-N 326.721 1.177 30 40 EDEB N/C(=N/Cc1ccc(-n2cccn2)nc1)NCCc1cccs1 69617303 RRBXDBFRTRYUND-UHFFFAOYSA-N 326.429 1.976 30 40 EDEB COc1ccc(-c2ccc(/C=N/Nc3nnn[nH]3)o2)c([N+](=O)[O-])c1 4150956 LXXMUDAOXJBWQW-VGOFMYFVSA-N 329.276 1.823 30 40 EDEB COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccncc3)c(=O)[nH]c12 9312582 IWTONNVAMBLDNK-DJKKODMXSA-N 335.323 1.457 30 40 EDEB Cc1noc([C@H](C)N2CCN(CC(=O)NC3(C#N)CCCC3)CC2)n1 69391707 UXCFAALAVNWWKP-ZDUSSCGKSA-N 346.435 1.009 30 40 EDEB COc1ccc(O)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 409176172 JKOZGBMFMXEINK-FIPHRYKZSA-N 338.363 1.788 30 40 EDEB N#Cc1cc(N)ccc1N1CCN(S(=O)(=O)c2ccccc2)CC1 70462116 SCPPHRGFUDEXAI-UHFFFAOYSA-N 342.424 1.651 30 40 EDEB N#Cc1cccc(S(=O)(=O)Nc2ccc(-n3ccnc3)nc2)c1 78556731 VZENVLLCSSCPEY-UHFFFAOYSA-N 325.353 1.940 30 40 EDEB CC1(C)[C@H]2C[C@@H](OS(C)(=O)=O)[C@@]1(C)C[C@@H]2OS(C)(=O)=O 226652853 MNGOQUWYJVFNKE-UXCLJVHYSA-N 326.436 1.132 30 40 EDEB CCN(C[C@@H](C)C#N)C(=O)Cn1cc(I)cn1 96413721 QHSWXXRVFAVENG-VIFPVBQESA-N 346.172 1.496 30 40 EDEB C#Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)c1 96407445 RPILQAFMKIVADF-UHFFFAOYSA-N 340.404 1.779 30 40 EDEB C=CCN(CC=C)C(=O)CNc1ccc(OC)c(-n2nnnc2C)c1 65606633 VWOPIWGMUIGRPZ-UHFFFAOYSA-N 342.403 1.592 30 40 EDEB N#Cc1cccc(S(=O)(=O)N[C@@H]2CCC[C@@H]2Cn2ccnn2)c1 1616033734 CPVAIHJHEUYSOP-UKRRQHHQSA-N 331.401 1.297 30 40 EDEB CCOC(=O)/C(=C/Nc1ccsc1C(N)=O)C(=O)C(F)(F)F 100205897 IGNVHBCXMBWQPM-AATRIKPKSA-N 336.291 1.837 30 40 EDEB COc1ccc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1 29750230 JDWGJGCSALSOAK-UHFFFAOYSA-N 325.324 1.108 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C 101313019 HYEOWIXKVZCSTD-PMLWWNAGSA-N 338.454 1.925 30 40 EDEB Cc1nn(CC(=O)N[C@H]2CCOc3ccccc32)c(=O)c(C#N)c1C 27944842 ZIYDMRJGOLFDPG-HNNXBMFYSA-N 338.367 1.372 30 40 EDEB C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OCC)c(C)c1 408611383 WBICCFCOJNGPDM-GFCCVEGCSA-N 326.418 1.363 30 40 EDEB N#Cc1ccccc1OCCN1CCN(C[C@H](O)c2ccco2)CC1 69628271 QUUIZXRQPGMPRM-KRWDZBQOSA-N 341.411 1.881 30 40 EDEB CCN(Cc1cnn(C)c1)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 65531192 SNRDDPFMQUUAAH-UHFFFAOYSA-N 341.415 1.578 30 40 EDEB C=CCN(CC(=O)NCCOC)S(=O)(=O)c1ccc(Cl)cc1 8745801 SIGMZNBJAKVABP-UHFFFAOYSA-N 346.836 1.279 30 40 EDEB CC/N=C(/NCCCF)N1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 97021981 BUGYEXFMXAUHDU-QZTJIDSGSA-N 348.466 1.897 30 40 EDEB CN(C)Cc1cc(CC2(NCc3ccc(C#N)cc3)COC2)no1 67897790 OEXFJBJOMXOILL-UHFFFAOYSA-N 326.400 1.709 30 40 EDEB biogenic,in-vitro COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409408433 QOKHEUMWQFFIDN-FCIDVOKBSA-N 341.323 1.744 30 40 EDEB C=CCOC[C@@H]1c2nnn(CC)c2CCN1C(=O)c1cscn1 96198492 KMVBYOJBHJIPFP-CYBMUJFWSA-N 333.417 1.697 30 40 EDEB N#Cc1ccc(C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)c(O)c1 585121747 YDHJANOLQOOTML-AWEZNQCLSA-N 327.384 1.642 30 40 EDEB CCCn1c(=O)n(C)c(=O)c2c(SCC#N)nc(C(C)C)nc21 36803160 OYSNLSKCLSWEGB-UHFFFAOYSA-N 333.417 1.639 30 40 EDEB COCCN(CCC#N)S(=O)(=O)c1ccc([N+](=O)[O-])cc1F 69743268 DPDRCCSJKJIIKG-UHFFFAOYSA-N 331.325 1.285 30 40 EDEB N#C[C@H](C(=O)NC1CCCC1)C(=O)c1cn(Cc2cccs2)nn1 102708149 SQBVYGLFHCYYKX-ZDUSSCGKSA-N 343.412 1.769 30 40 EDEB CN(CCC#N)C(=O)CN1CCC(NC(=O)c2cccs2)CC1 58200972 IOQVUGRHAIUASC-UHFFFAOYSA-N 334.445 1.314 30 40 EDEB C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1occc1C 3367046 JJDPLUXMCXDATQ-VIFPVBQESA-N 335.389 1.708 30 40 EDEB CC(C)C(=O)N1CCN([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1 14116809 SZPCQWLGDVLWGC-CQSZACIVSA-N 328.416 1.685 30 40 EDEB C[C@H]1CN(C(=O)COC(=O)COc2ccccc2C#N)C[C@@H](C)O1 8184829 UOEUKNIYAPWJRL-BETUJISGSA-N 332.356 1.116 30 40 EDEB CC/N=C(/NCCc1ccccc1)NC[C@H](C)N1CCN(C)CC1 72716128 FSTOSXZAVRBVMR-KRWDZBQOSA-N 331.508 1.420 30 40 EDEB O=c1[nH]cnc2[nH]c(N/N=C\c3ccc(Br)cc3)nc12 32455565 MURQUHBOWPKWQS-BNCCVWRVSA-N 333.149 1.855 30 40 EDEB CNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C#N)c2)cc1 226687299 JGTLPUQEAGJGJU-UHFFFAOYSA-N 345.380 1.484 30 40 EDEB COc1ccc(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)cn1 225802704 OZQOIZGYNJWIEQ-LBPRGKRZSA-N 325.328 1.045 30 40 EDEB C#CC[C@@H](CO)Nc1cc(C2CN(C(=O)OC(C)(C)C)C2)ncn1 585132891 DMSDCQAIETZIDB-ZDUSSCGKSA-N 332.404 1.607 30 40 EDEB N#Cc1c(F)cccc1NCCN1CCN(c2ncccn2)CC1 48356495 OCRPMYCRYFMBEB-UHFFFAOYSA-N 326.379 1.721 30 40 EDEB N#Cc1cccnc1N1CC(Cn2nc(-c3cccnc3)ccc2=O)C1 585604737 IILIHKYFDSWLRF-UHFFFAOYSA-N 344.378 1.708 30 40 EDEB CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCC(C#N)CC1)C2=O 60240567 BQGRWCHZLMMFDV-UHFFFAOYSA-N 332.404 1.249 30 40 EDEB CS(=O)(=O)c1cccc(S(=O)(=O)/N=C(\O)c2ccsc2)c1 54487343 BRMCXDUUJYMFTO-UHFFFAOYSA-N 345.423 1.845 30 40 EDEB C[C@@H](C/C(O)=N/S(=O)(=O)c1ccc(CNC(N)=O)cc1)C1CC1 58278080 UUKPRZLJESHOJP-JTQLQIEISA-N 339.417 1.936 30 40 EDEB N#Cc1cccc(NC(=O)NCc2cccc(CS(N)(=O)=O)c2)c1 58280377 DXCPHOIFFANBCX-UHFFFAOYSA-N 344.396 1.668 30 40 EDEB COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCC1 2375647 BSIXIZNMAXQWTG-CYBMUJFWSA-N 339.399 1.600 30 40 EDEB Cn1c(NCCOc2ccc(Cl)cc2)c(C#N)c(=O)n(C)c1=O 48308932 BYZPKPOBTQWCJP-UHFFFAOYSA-N 334.763 1.100 30 40 EDEB COc1ccc(NC(=O)CO/N=C(\N)c2ccccc2)c(OC)c1 5295718 NJUXJOWDMBYENN-UHFFFAOYSA-N 329.356 1.979 30 40 EDEB Cn1ccnc1CN1CCN(CCOc2ccccc2C#N)CC1 69367621 MDRPGVRMTJUHIB-UHFFFAOYSA-N 325.416 1.488 30 40 EDEB C=CCN1C(=O)N/C(=C/c2ccccc2OCC(=O)OCC)C1=O 409147167 VBAUWEBMORJTKI-JLHYYAGUSA-N 330.340 1.707 30 40 EDEB CCOC(=O)[C@@]1(C#N)[C@H](c2cccc(Cl)c2)[C@@H]1S(C)(=O)=O 218317362 NQNGGLDTCWWQET-DYEKYZERSA-N 327.789 1.923 30 40 EDEB O=S(=O)(/N=C(\c1ccccc1)N1CCOCC1)c1cccnc1 227115441 YSCKUXRKMCHEKK-FBMGVBCBSA-N 331.397 1.549 30 40 EDEB CN(C(=O)CCc1ccc(C#N)cc1)[C@@H](CC(N)=O)C(F)(F)F 1615549213 GWFILNPZSPILKH-LBPRGKRZSA-N 327.306 1.756 30 40 EDEB C=CCNC(=O)NC(=O)CN1CCC[C@H]1c1cc(OC)ccc1OC 15518376 RYNCUWUKIYIAOS-HNNXBMFYSA-N 347.415 1.853 30 40 EDEB CC(=O)C1=C(O)C(=O)N([C@H](C)C(=O)O)[C@@H]1c1ccc([N+](=O)[O-])cc1 20057922 YVBCINGRRSBHPU-JMCQJSRRSA-N 334.284 1.352 30 40 EDEB N#Cc1ccc(-c2cccs2)nc1SCC1=C[C@@H](O)N[C@@H](O)N1 103769527 CSLANQRPNKNDPC-HIFRSBDPSA-N 346.437 1.445 30 40 EDEB C#CCNC(=O)N1CCC[C@@H](CNS(=O)(=O)c2ccc(C)cc2)C1 69776898 OJXPITBBNWFNFE-HNNXBMFYSA-N 349.456 1.328 30 40 EDEB C=CCNC(=S)N/N=C(\C)c1c(O)c2ccccc2n(C)c1=O 101160085 VLJGBOJVGLHBEC-VCHYOVAHSA-N 330.413 1.618 30 40 EDEB C#CCN1CCC(C(=O)NC[C@@H]2CCN(c3ccccc3)C2)CC1 57169483 KGMWUQIBQIMCGF-KRWDZBQOSA-N 325.456 1.974 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)NC3CCC(O)CC3)CC2)c1 45547474 PQEIILJKZMOHEU-UHFFFAOYSA-N 329.404 1.088 30 40 EDEB Cc1ccc(S(=O)(=O)/N=C(\O)c2cccc(OCC(N)=O)c2)cc1 48422650 VRRYWAZEHIGINN-UHFFFAOYSA-N 348.380 1.553 30 40 EDEB COCc1cc(C)n(CC(=O)Nc2ccccc2C#N)c(=O)c1C#N 409411384 HLTPRWZDTWWXKI-UHFFFAOYSA-N 336.351 1.685 30 40 EDEB CC(C)=N/N=C(\c1ccc([N+](=O)[O-])cc1)C12CN3CN(CN(C3)C1)C2 19331640 URYUENZEZLNCAB-KNTRCKAVSA-N 342.403 1.585 30 40 EDEB CCOC(=O)CN1CCCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 71792438 XFBUFCNBYXBFNR-UHFFFAOYSA-N 332.360 1.542 30 40 EDEB COCCCN/C(=N/CCCSC)NCc1ccnc(C)n1 95962623 BPRPUWQZCDQBNA-UHFFFAOYSA-N 325.482 1.610 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(CC(=O)c2ccc(F)c(C)c2)c1 79021279 QQOFCCGCUFDYLF-UHFFFAOYSA-N 326.327 1.542 30 40 EDEB C/N=C(/NC[C@@H]1CN(C)CCN1C)N(C)CCOc1ccc(C)cc1 88818857 GNZZCZLJNOWHQP-QGZVFWFLSA-N 347.507 1.127 30 40 EDEB CCc1cc(=O)[nH]c(CN2CCCN(c3ncccc3C#N)CC2)n1 89282863 LRIZDXUXXIDOPF-UHFFFAOYSA-N 338.415 1.311 30 40 EDEB CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 149422362 ULDAPNVYSDTSFM-ALYAQQCSSA-N 334.453 1.334 30 40 EDEB N#Cc1ccc(S(=O)(=O)NC[C@H](Cc2ccccn2)C(=O)O)cc1 548535030 KLQLOKKLGFUNQC-ZDUSSCGKSA-N 345.380 1.175 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1N1[C@H]2C[C@H]3[C@H]([C@@H]2O)[C@@H]2C[C@H]3[C@@H](O)[C@@H]21 521398486 JUTRVNZZXNDLJV-SCYSHKSHSA-N 327.340 1.031 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1 225804438 SISLFRSDTONCSS-GFCCVEGCSA-N 348.359 1.329 30 40 EDEB CCOC(=O)c1cc(CSc2nc(N)c(C#N)cc2C#N)no1 98087242 BCTQYXZEIYIJQJ-UHFFFAOYSA-N 329.341 1.864 30 40 EDEB N#Cc1c(NC(=O)CCN2CC[C@@H](C(N)=O)C2)sc2c1CCC2 52960939 VZYMNZLYCFZUBB-SNVBAGLBSA-N 332.429 1.244 30 40 EDEB O=c1[nH]cc(/C(O)=N/S(=O)(=O)Cc2ccccc2)cc1Cl 54428955 LYQDAQLKRHRWBU-UHFFFAOYSA-N 326.761 1.863 30 40 EDEB N#C[C@@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)[C@H]1CCOC1 65476240 TVINNRGLNPGEPT-CMPLNLGQSA-N 335.795 1.389 30 40 EDEB C#C[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1NCC[C@@H](C)CCO 1615053348 DSRYGUWLOOQVLP-ZIAGYGMSSA-N 349.456 1.679 30 40 EDEB COc1ccc([C@H]2[C@H](C)[C@]3(O)C[C@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 100096019 LSFCELFCWAUWCH-LSJNVOPQSA-N 336.351 1.181 30 40 EDEB O=C(/N=C1/N=C(O)CN1)C1CCN(C(=O)CCc2ccccc2)CC1 50223068 DKJXWPFMLNRSLV-UHFFFAOYSA-N 342.399 1.300 30 40 EDEB N#CCCNC(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O 31637490 HEWRHRMJNWTVDW-UHFFFAOYSA-N 325.155 1.733 30 40 EDEB N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(O)cc3)S2)CC1 20457304 KLLAJVDDGMSDIM-NTCAYCPXSA-N 342.424 1.894 30 40 EDEB N#Cc1ccc(NCCS(=O)(=O)Nc2ccccn2)c([N+](=O)[O-])c1 69774469 WOHMVTPPBNECTN-UHFFFAOYSA-N 347.356 1.715 30 40 EDEB N#Cc1ncn(CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)n1 21914554 YQLSIOMUUJITGS-UHFFFAOYSA-N 325.328 1.830 30 40 EDEB COc1cccc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101313627 XJNUAZDEHNMGTD-QWBYSSASSA-N 340.426 1.317 30 40 EDEB C[C@](C#N)(NC(=O)CN1CCN(Cc2ccccc2)CC1)C1CC1 24032246 BEWDMDSDKGWKOP-LJQANCHMSA-N 326.444 1.613 30 40 EDEB CC(=O)N1CCN([C@@H]2CN(Cc3cc(C#N)ccc3F)C[C@@H]2C)CC1 107058143 AAOBDRVPHBQHBX-IFXJQAMLSA-N 344.434 1.682 30 40 EDEB Cn1nccc1C1CCN(C[C@@H](O)COc2ccc(C#N)cc2)CC1 58342768 SRKMLFVHTMUVEK-QGZVFWFLSA-N 340.427 1.911 30 40 EDEB C[C@@H]1CN(CCOc2ccccc2C#N)CCN1Cc1nccn1C 69486140 HIHUOCGJMZAKTG-MRXNPFEDSA-N 339.443 1.877 30 40 EDEB C=CCNC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1C 69920408 HUQUUNGPBAKTII-UHFFFAOYSA-N 331.397 1.641 30 40 EDEB Cc1nn(CC(=O)N[C@@H]2CCCc3ccccc32)c(=O)c(C#N)c1C 7384497 JPWUIDJGRHEICS-QGZVFWFLSA-N 336.395 1.926 30 40 EDEB N#Cc1nc(N2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)ccc1Cl 97047832 UUZYHYOPAFPAJJ-UHFFFAOYSA-N 343.774 1.257 30 40 EDEB N#Cc1cn(CCn2cncn2)c2ccc(Br)cc2c1=O 72296514 BCPIKTZTTCBQPN-UHFFFAOYSA-N 344.172 1.927 30 40 EDEB C=C(C)CN/C(N)=N/C[C@H](O)COc1cccc(C(F)(F)F)c1 71847256 ITEUWCAPJKUTBL-LBPRGKRZSA-N 331.338 1.926 30 40 EDEB N#Cc1nc(N)n(Cc2cn3cc(Br)ccc3n2)c1C#N 95988634 MVSAQDDRRLVQLF-UHFFFAOYSA-N 342.160 1.667 30 40 EDEB N#Cc1ccc(O[C@@H]2CCN(C(=O)c3cncnc3C3CC3)C2)nc1 556671945 SCYQGBIJACBUSU-CQSZACIVSA-N 335.367 1.914 30 40 EDEB COc1cc(=O)[nH]c(SCC(=O)Nc2[nH]c(C)c(C)c2C#N)n1 12372016 BOLXRWXVFILMAF-UHFFFAOYSA-N 333.373 1.326 30 40 EDEB N#Cc1ccc(CCC(=O)N2CC(CN3C(=O)CCC3=O)C2)cc1 585148962 RZYJVRRXBWGDFP-UHFFFAOYSA-N 325.368 1.098 30 40 EDEB CC1(C)OB(c2cccc(C(=O)NC3=NCCS3)c2)OC1(C)C 2297736052 ZUAQGIXDWLIIQD-UHFFFAOYSA-N 332.234 1.818 30 40 EDEB C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)cc1)CC(=O)N2 4944366 WJLMNSLVVNUTSB-LBPRGKRZSA-N 341.392 1.978 30 40 EDEB C=CCc1cc(CNC(=O)[C@@H]2CCC(=O)NC2)cc(OC)c1OC 50525882 JMCSXQGDFUWVFN-CQSZACIVSA-N 332.400 1.575 30 40 EDEB C=CCN(Cc1cccc(C#N)c1)C(=O)NCCN1CCOCC1 63399017 YUWRTPPXUPQQRS-UHFFFAOYSA-N 328.416 1.588 30 40 EDEB N#CCCn1ncc2c(N[C@H]3CCCN(c4ncccn4)C3)ncnc21 97199684 CDLGDRWLUHYUAG-ZDUSSCGKSA-N 349.402 1.611 30 40 EDEB CC(C)(C)OC(=O)[C@@H]1CN(CCOc2ccc(C#N)cc2)CCO1 76093777 MFZCDYFGKXSTQZ-INIZCTEOSA-N 332.400 1.980 30 40 EDEB COCc1cc(C)n(CC(=O)OCc2ccccc2)c(=O)c1C#N 408603345 FWVBYQLGXJQYME-UHFFFAOYSA-N 326.352 1.918 30 40 EDEB CCOc1cc(C#N)ccc1OCC(=O)NCCCn1cccn1 30168593 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DGSNFHBIGPMIQJ-UHFFFAOYSA-N 326.268 1.598 30 40 EDEB Cc1nn(CC(=O)NC2C3CC4CC(C3)CC2C4)c(=O)c(C#N)c1C 7780707 AUHFJKOXPXSVIR-UHFFFAOYSA-N 340.427 1.673 30 40 EDEB C#CCN1CCC[C@H]1C(=O)Nc1ccn(CCCn2ccnc2)n1 72287526 QCRZUDZCPSHOHL-HNNXBMFYSA-N 326.404 1.206 30 40 EDEB N#Cc1nc(N2CCN(C(=O)Cc3ccccn3)CC2)ccc1Cl 95433670 QJQOZLYWBSOPMG-UHFFFAOYSA-N 341.802 1.893 30 40 EDEB C#CC1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1 583651948 WNVUYDKOBRXKHF-HNNXBMFYSA-N 332.425 1.179 30 40 EDEB Cc1nnc2n1C[C@H](N[C@@H](C)C(=O)Nc1sccc1C#N)CC2 97199450 ZMMNFORVBAFOCR-JOYOIKCWSA-N 330.417 1.451 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(N(C)C)nc1 72233871 TXKAFSNAWXBONS-UHFFFAOYSA-N 339.399 1.896 30 40 EDEB CN1C(=O)/C(=C2/C(=O)SC(=S)N2CC(=O)O)c2ccccc21 1554502577 MURUGLGGOPKKCW-KHPPLWFESA-N 334.378 1.319 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CC[C@@H](Oc3cccnn3)C2)cc1 225420253 HWXGZLQRBVBQEL-CYBMUJFWSA-N 330.369 1.190 30 40 EDEB C[C@@H]1CC[C@H]2[C@H](CN3CCOCC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13 20412653 XDBRBIFUPYHAOB-FHBJCVGMSA-N 335.444 1.844 30 40 EDEB biogenic CC(C)NC(=O)CN(C)[C@H](C)C(=O)Nc1ccc(C#N)c(Cl)c1 14187332 LNHREIIDRZFSMW-LLVKDONJSA-N 336.823 1.995 30 40 EDEB N#Cc1cccc(S(=O)(=O)Nc2nncn2Cc2ccccc2)c1 96410846 PIFACKUFUBVQOX-UHFFFAOYSA-N 339.380 1.999 30 40 EDEB N#C[C@@H]1COCCN1C(=O)CCCc1nc(-c2cccs2)no1 76042146 ZGDATMSBSDCIDH-LLVKDONJSA-N 332.385 1.872 30 40 EDEB COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccnc3)C2=O)cc1 408527274 LQMUDZHSLZCEOK-CQSZACIVSA-N 338.323 1.692 30 40 EDEB O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccncc1 408527410 NPXVQDZPUVVVPO-IMIFBBOLSA-N 326.356 1.667 30 40 EDEB C=CCOc1ccccc1C(=O)NCCS(=O)(=O)C(F)(F)F 585131324 RPALMGHNGKWOBE-UHFFFAOYSA-N 337.319 1.916 30 40 EDEB CC1=C(NN=C(C(=O)C#N)C(=O)C#N)C(=O)[C@@H](c2ccccc2)[C@@H]1C 1554503544 NYFZFNQDWAGBJZ-MEBBXXQBSA-N 334.335 1.394 30 40 EDEB C=CCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2)c1=O 51316002 FAMOMUMFHJMQQA-UHFFFAOYSA-N 349.390 1.666 30 40 EDEB C[C@@H](CNC(=O)C(F)(F)C(F)F)NC(=O)C(F)(F)C(F)F 2765409 QOUAOCLHYVKLNK-VKHMYHEASA-N 330.175 1.408 30 40 EDEB CC12CN3CCN(CC(C3)/C1=N/N=C/c1ccc3c(c1)OCO3)C2 102478082 NVIZDVREVRFTJZ-CONHBWIPSA-N 326.400 1.458 30 40 EDEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\C)N(C)C2=O)cc1 12377707 BGMICMGWEQVPSU-WGKGOADCSA-N 349.412 1.752 30 40 EDEB C=CCNc1nnc(S[C@H](C)C(=O)N2CCN(CC)CC2)s1 22756458 MZSVLRAKCFGZEP-LLVKDONJSA-N 341.506 1.781 30 40 EDEB CCCCN(C(=O)NC(=O)O/N=C1\CCCCCN1)S(C)(=O)=O 3179430 CGOMOJSNBVZPNE-UHFFFAOYSA-N 348.425 1.371 30 40 EDEB C#CCN(C(=O)[C@@H]1C[C@H]1c1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 106657389 REYMDNPUIZPIGC-OWCLPIDISA-N 335.400 1.578 30 40 EDEB Cc1nnc([C@@H](C)N2CCN(c3oc(C4CC4)nc3C#N)CC2)o1 48275783 VCXOZTGXEBRBOA-SNVBAGLBSA-N 328.376 1.998 30 40 EDEB C=CCNS(=O)(=O)Cc1ccc(NC(=O)c2cnn(C)c2C)cc1 69453418 BFMCMGATONKBAZ-UHFFFAOYSA-N 348.428 1.586 30 40 EDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@@H](CCc2ccccc2)C1=O 6218765 LFILPYXNXJCYQE-INIZCTEOSA-N 341.411 1.740 30 40 EDEB CC(C)(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 14197571 BUFZBNLHXYINLR-UHFFFAOYSA-N 349.456 1.827 30 40 EDEB CCCc1n[nH]c([C@@H]2CN(C(=O)c3ccc(C#N)cn3)CCO2)n1 76046069 QJUWAGJGPCSUFY-ZDUSSCGKSA-N 326.360 1.238 30 40 EDEB N#CC1(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)CCOCC1 95945965 ZFAYAJWYJGTCAE-UHFFFAOYSA-N 349.412 1.164 30 40 EDEB N#Cc1ccc(N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)cn1 195560974 SCAAADGAMNMKSG-MRXNPFEDSA-N 334.445 1.784 30 40 EDEB CCN1CCC(N(C)CCS(=O)(=O)c2cccc(C#N)c2)CC1 95435863 AHQIDWOVAAFKEK-UHFFFAOYSA-N 335.473 1.748 30 40 EDEB C#C[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1NC[C@@H](CC)CCO 1615053378 KIKUIKABJPIUDF-KBPBESRZSA-N 349.456 1.679 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 5018448 HORONSSAEYOHFJ-YOXVZKQBSA-N 341.323 1.832 30 40 EDEB C=CCOc1nc2c(c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)n1C 13512238 QIMYTDLTDJUWLD-UHFFFAOYSA-N 344.346 1.186 30 40 EDEB N#Cc1c(NC(=O)CSc2n[nH]c(N)n2)sc2c1CCCC2 18078041 ZVMVSBWOXHTKFU-UHFFFAOYSA-N 334.430 1.930 30 40 EDEB C[C@](C#N)(NC(=O)CN1CCN(c2ccc(F)cc2)CC1)C1CC1 57286389 OJEZAHSSESVGFT-GOSISDBHSA-N 330.407 1.756 30 40 EDEB Cc1c(-n2nnnc2S[C@H](C)C#N)c(=O)n(-c2ccccc2)n1C 18379156 SZRDQVQGYSHPMO-SNVBAGLBSA-N 341.400 1.464 30 40 EDEB C[C@H](OCC1CC1)C(=O)N1CCCN(c2ncccc2C#N)CC1 65522983 NJGVFCRGVJCIJK-AWEZNQCLSA-N 328.416 1.807 30 40 EDEB COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccncc3)C2=O)cc1 408528827 WVKDCNKJQAWFTG-CQSZACIVSA-N 338.323 1.692 30 40 EDEB Cc1ccc(CN2CCC3(CC2)C(=O)N(CC#N)CCN3C)s1 96230114 OZWMZFHIUCXTQB-UHFFFAOYSA-N 332.473 1.689 30 40 EDEB C#Cc1cccc(NC(=O)N2CCC(n3c(O)nnc3O)CC2)c1 585140977 NKGINOFLWDFCLQ-UHFFFAOYSA-N 327.344 1.540 30 40 EDEB Cc1n[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c(/N=C/N(C)C)s1 4276876 LOZIZIKEXIYXLT-UHFFFAOYSA-N 334.381 1.752 30 40 EDEB N#Cc1ccc(N2CCO[C@H](C(=O)N3CCC(F)(F)CC3)C2)cn1 2086928083 UKINKZHRISJTSM-AWEZNQCLSA-N 336.342 1.416 30 40 EDEB N#Cc1ccc(N2CCN(c3cccc(-n4cccn4)n3)CC2)nc1 2298063150 NPDCEDMTYJNECO-UHFFFAOYSA-N 331.383 1.861 30 40 EDEB CC(C)=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1 305680 ILABLOJFBDOUEL-UHFFFAOYSA-N 340.387 1.474 30 40 EDEB Cc1cc(CN2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)on1 22245898 NNLVZQIUALEJCV-UHFFFAOYSA-N 346.412 1.361 30 40 EDEB O=C1C=C([C@@H]2C(=O)c3ccccc3C(=O)[C@H]2O)c2ccccc2C1=O 100929014 AUHCWHZLBNAJIG-UZLBHIALSA-N 332.311 1.892 30 40 EDEB CC/N=C(/NC[C@@H]1C[C@H]2CC[C@H]1O2)N[C@H]1CCCN(CCOC)C1 108102198 OWKUGYPODRNDIQ-MWDXBVQZSA-N 338.496 1.220 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(Cn2cc([N+](=O)[O-])cn2)CC1 58158680 CMOICHANWXAEGN-UHFFFAOYSA-N 343.347 1.308 30 40 EDEB CCO[C@H](CC)/C(O)=N/S(=O)(=O)c1cccc(C(=O)OC)c1 58358042 NGEUUIDWLWKJDO-GFCCVEGCSA-N 329.374 1.934 30 40 EDEB O=S(=O)(/N=C(\O)[C@H]1CC(c2ccccc2)=NO1)c1cccnc1 48533062 UNWQPCFKUILYMI-CQSZACIVSA-N 331.353 1.920 30 40 EDEB CCOC(=O)[C@H]1CCCN(C[C@H](O)COc2ccc(CC#N)cc2)C1 8429014 CMWIJCXELGWJAU-IRXDYDNUSA-N 346.427 1.767 30 40 EDEB COc1ccc(CNC(=O)CO/N=C(/N)CN2CCCC[C@@H]2C)cc1 65552491 MEXOGKLGBKFPNF-AWEZNQCLSA-N 348.447 1.475 30 40 EDEB N#Cc1cccnc1N1CCN(Cc2nc(N)c3ccccc3n2)CC1 14323187 JHLATRGHEGHTLY-UHFFFAOYSA-N 345.410 1.801 30 40 EDEB C=CCNC(=O)COC(=O)CCNc1cc(Cl)ccc1OC 71921362 LVMWPWJVQAROHX-UHFFFAOYSA-N 326.780 1.996 30 40 EDEB C[C@@H](OC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)NC1CC1 71922207 KNJYHBDXPGSFEV-SNVBAGLBSA-N 339.355 1.150 30 40 EDEB N#Cc1ncn(CC(=O)c2cnc(N3CCCCC3)s2)c1C#N 97379806 LNEABINVFBUVDN-UHFFFAOYSA-N 326.385 1.956 30 40 EDEB C#CCN1C(=O)S/C(=C\c2ccccc2OCC(=O)OC)C1=O 34702372 RVNNNBGXFYNWFQ-LCYFTJDESA-N 331.349 1.908 30 40 EDEB C#CCSCCNC(=O)N1CCN([C@@H](C)c2ccccn2)CC1 96503150 FVKODNYTHKFVOA-HNNXBMFYSA-N 332.473 1.836 30 40 EDEB CN(C)C[C@H]1CC[C@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)O1 96063335 TXOJUEXOCOWUDK-MJGOQNOKSA-N 343.427 1.510 30 40 EDEB CCCNC(=O)CCNC(=O)c1ccn(-c2cccc(C#N)c2)n1 252510337 ZHTLJUNGLAPYHB-UHFFFAOYSA-N 325.372 1.390 30 40 EDEB COCCNC(=S)N/N=C/c1c(OC)cc(OC)cc1OC 3262625 ZSUIRDGLDQLODG-CXUHLZMHSA-N 327.406 1.157 30 40 EDEB N#Cc1ccc(N2CCN(C(=O)[C@@H]3C[C@H]3c3cccnc3)CC2)nn1 1056028424 QFPKEMRDMZGILR-JKSUJKDBSA-N 334.383 1.196 30 40 EDEB CCC[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O 100092569 WOGGNUSPRWNNDB-IIHSZXCVSA-N 334.379 1.952 30 40 EDEB C[C@H](OC(=O)CN1CSCC1=O)C(=O)Nc1sccc1C#N 21604958 IDBYLOWTZQQFEO-QMMMGPOBSA-N 339.398 1.023 30 40 EDEB C=CCNC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cc1 10010071 GZWBUCKJERLLEY-UHFFFAOYSA-N 340.470 1.865 30 40 EDEB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)ON2C(=O)CCC2=O)C1 59212928 LUAOHPNDGYQEAL-SNVBAGLBSA-N 326.349 1.241 30 40 EDEB C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1C 56140078 GRWQUFWWRBGTGT-AWEZNQCLSA-N 343.470 1.667 30 40 EDEB CCOc1ccc(/C(C)=N\N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1 4808226 HGHCZAAUZKUWFF-CHROMADKSA-N 335.385 1.872 30 40 EDEB N#Cc1cccnc1NCCNC(=O)NCc1ccc2c(c1)OCO2 42841649 YGJMUUJPUXRLFQ-UHFFFAOYSA-N 339.355 1.593 30 40 EDEB Cn1ccnc1CN1CCN(c2nc3c(cc2C#N)CCCC3)CC1 95452070 GNLFFQZPXBIKFR-UHFFFAOYSA-N 336.443 1.888 30 40 EDEB N#Cc1cccc(C(=O)N2CCCSC[C@H]2CN2CCOCC2)c1 90702397 VVDUCVMVDDVQIG-QGZVFWFLSA-N 345.468 1.838 30 40 EDEB N#CC(C#N)/N=N\c1ccc(S(=O)(=O)N[C@H]2NCCS2)cc1 16951510 VHRSNROGODRBGP-WGKGOADCSA-N 336.402 1.084 30 40 EDEB CSc1nc(C)cc(N2CCN(c3nccc(C#N)n3)CC2)n1 1888856902 VXKQZQHQMVOUAM-UHFFFAOYSA-N 327.417 1.495 30 40 EDEB CC(C)CNC(=O)[C@@H]1C[C@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]1O2 1565547757 NHOMFWILJBDBAO-RRFJBIMHSA-N 333.432 1.458 30 40 EDEB N#Cc1ccc(OC[C@@H]2CO[C@@H]3CN(C(=O)c4cc[nH]n4)C[C@H]23)cc1 1565553092 KEOGEKQGMHZXSX-FRFSOERESA-N 338.367 1.447 30 40 EDEB COC1=CC(=O)C([C@@H](c2ccc(OC)cc2)N2CCOCC2)=CC1=O 1581564 NKYQAGJQXBIOPN-LJQANCHMSA-N 343.379 1.677 30 40 EDEB N/C(=N/Cc1nccn1CCCc1ccccc1)N1CCOCC1 81525401 URRKEJVSQQHUQZ-UHFFFAOYSA-N 327.432 1.663 30 40 EDEB C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@@H]2CC[C@]21C 102954836 DWOFQSKMCNRNAA-LYOVBCGYSA-N 335.429 1.835 30 40 EDEB COCCCNC(=O)[C@@H](C#N)C(=O)c1ccc(Br)cc1 103259675 CNMPGOVBHBVUNR-LBPRGKRZSA-N 339.189 1.924 30 40 EDEB S=C(NCCCN1CCOCC1)N/N=C1/CCCc2ccccc21 21274024 ATHQPZJQUIFJKE-JZJYNLBNSA-N 346.500 1.913 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 58344615 SRXGFPXMPGXVBL-CQSZACIVSA-N 340.427 1.616 30 40 EDEB CC[C@H](CO)NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 12869245 HJEYFUGZUBXHKS-CGFZMVONSA-N 337.460 1.874 30 40 EDEB biogenic C=CCn1cnnc1SCC(=O)NC[C@H]1COc2ccccc2O1 8246081 JUMRINZMHVOWQE-LBPRGKRZSA-N 346.412 1.512 30 40 EDEB C[C@@]1([C@H]2CCCN(CCOc3ccccc3C#N)C2)NC(=O)NC1=O 72300718 AZVWOQCONBBDEB-KSSFIOAISA-N 342.399 1.247 30 40 EDEB CC1(C)OB(c2ccc(C3CCN(C(=O)CO)CC3)nc2)OC1(C)C 2362801571 YCPHVTIMYLEEKM-UHFFFAOYSA-N 346.236 1.079 30 40 EDEB C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)([C@@H]1[C@H]3C(=O)O)[C@H](O)C[C@@H]2O 252517069 ZGHAVKULRAPSKM-VMNZXLAVSA-N 348.395 1.107 30 40 EDEB endogenous,in-man CN(C1CCN(c2nc3sccn3c2C#N)CC1)S(C)(=O)=O 1888853358 LBXCPEQOBLFKAF-UHFFFAOYSA-N 339.446 1.128 30 40 EDEB CCc1cc(N2CCN(c3nccc(C#N)n3)CC2)nc(SC)n1 1888860018 PHTXENIDGKRZSJ-UHFFFAOYSA-N 341.444 1.749 30 40 EDEB Cc1nn(C[C@H](O)COCc2ccccc2F)c(=O)c(C#N)c1C 28915628 BUSDCAKRJHXNNW-AWEZNQCLSA-N 331.347 1.449 30 40 EDEB CC1=C[C@@]2(C#N)C3(N=C(N)[C@]2(C#N)[C@H](c2ccccc2)N1)OCCO3 4328330 LAOBLBUPVWWWQV-XIRDDKMYSA-N 335.367 1.326 30 40 EDEB C=CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(Br)cc1 6763098 OADROGBYWRVAQK-VIFPVBQESA-N 347.234 1.418 30 40 EDEB N#CCCN(CCN1CCOCC1)C(=O)c1ccc2ccccc2n1 69420968 CHEBSORTNJGTNU-UHFFFAOYSA-N 338.411 1.923 30 40 EDEB COc1cccc(/C=N/n2c(S)nnc2-c2cc(C)n[nH]2)c1O 13655728 OOTYXRHFQMLHLX-VIZOYTHASA-N 330.373 1.862 30 40 EDEB NS(=O)(=O)c1ccc(N/N=C/c2cccs2)c([N+](=O)[O-])c1 5896838 GVBJEMOHDAZMCJ-NTUHNPAUSA-N 326.359 1.750 30 40 EDEB C=C(C)COc1cccc(NC(=O)C(=O)N[C@H](C)c2nncn2C)c1 67530930 DSCPGDJCGQOZHF-GFCCVEGCSA-N 343.387 1.586 30 40 EDEB CN(C)c1ccc(C=NNc2ncc(F)c(N3CCOCC3)n2)cc1 409333294 IYXBDPLSMMGNKT-UHFFFAOYSA-N 344.394 1.964 30 40 EDEB CC/C=C(\C)C(=O)N1CSC[C@@H]1C(=O)N(CCC#N)CCC#N 96401052 HTCWMUBKVMOWMF-YGLIYXGISA-N 334.445 1.900 30 40 EDEB C=CCNC(=O)CN(CC(N)=O)Cc1ccc(Br)cc1 71819471 SQAYWTOCJIXMPF-UHFFFAOYSA-N 340.221 1.039 30 40 EDEB CCNC(=O)CN1CCN(c2ccc(C(F)(F)F)c(C#N)c2)CC1 97144431 HWCUEKLVUOSNQX-UHFFFAOYSA-N 340.349 1.835 30 40 EDEB CC(C)NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 97144777 SAACBGSSGKWQPS-CYBMUJFWSA-N 345.403 1.502 30 40 EDEB CCNC(=S)N/N=C\c1cc2c(cc1Br)OCO2 35151551 SZYLCWAEKYKTNU-RZNTYIFUSA-N 330.207 1.996 30 40 EDEB N/C(=N\c1ccc(Cn2cncn2)cc1)Nc1ncccc1[N+](=O)[O-] 225242426 NXVYQUGFBNMJHP-UHFFFAOYSA-N 338.331 1.688 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-] 222326195 NBPCIVDKMLSMAG-IVRGSDFGSA-N 337.335 1.982 30 40 EDEB C=CCN1CC[C@]2(CN(C(=O)NCc3cccnc3)C[C@H]2C)C1=O 96201689 ZZKONNDRVXSXKH-RDTXWAMCSA-N 328.416 1.648 30 40 EDEB C=C(Br)Cn1nnc2c(cnn2-c2ccccc2)c1=O 96460994 XADUYGSVKOKAHI-UHFFFAOYSA-N 332.161 1.886 30 40 EDEB CN1CC[C@H](NC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C1=O 96435471 LBPMXVTWRILUNC-NSHDSACASA-N 326.278 1.929 30 40 EDEB C=CCN1C(=O)/C(=C\c2cc(OC)c(O)c(OC)c2)C(=O)NC1=S 567214 AYUAQUZLTCTIKU-POHAHGRESA-N 348.380 1.222 30 40 EDEB COc1ccccc1N1/C(=N\C(C)=O)S[C@@H]2CS(=O)(=O)C[C@H]21 101307103 DLXKFWXQEHCVPV-GMDGFYHASA-N 340.426 1.317 30 40 EDEB CCOc1cccc2c1OC[C@H](C(=O)[C@H](C#N)C(=O)N1CCCC1)C2 102762984 HZGBBAMUTPTRNV-CABCVRRESA-N 342.395 1.968 30 40 EDEB COc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)ccc1OCC#N 3355282 OWHOSFWLMWMNKZ-RCFWFJCLSA-N 341.319 1.826 30 40 EDEB Cc1ccn2ncc(C(=O)NS(=O)(=O)c3cccc(C#N)c3)c2n1 69559167 BBHVHIBRVRJAAZ-UHFFFAOYSA-N 341.352 1.028 30 40 EDEB Cc1ccsc1[C@H]1C2=C(CCCC2=O)Nc2[nH]c(=O)[nH]c(=O)c21 18199488 FGIXZYSCFYNKEZ-NSHDSACASA-N 329.381 1.998 30 40 EDEB CCO[C@H]1N(CCOC)C(=O)C(C#N)=NN1c1ccc([N+](=O)[O-])cc1 5243259 UPUFTAJGZXLXIY-HNNXBMFYSA-N 347.331 1.089 30 40 EDEB COCCN/C(=N\CCCSC)NCCC(=O)NC(C)(C)C 76091072 ROPAUBIMGODQSE-UHFFFAOYSA-N 332.514 1.226 30 40 EDEB CC(C)CCNC(=O)N1CCN(Cc2ccc(C#N)cc2)C(=O)C1 78951240 SJJKFZWRFJSOSO-UHFFFAOYSA-N 328.416 1.958 30 40 EDEB C=CCNc1ccc(S(=O)(=O)N[C@H](C)COC)cc1C(=O)O 217663634 SCLKCGRXDXFYNB-SNVBAGLBSA-N 328.390 1.296 30 40 EDEB COc1ccc([C@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c(OC)c1 55227817 BILQSVHAMRILFW-NUEKZKHPSA-N 342.355 1.138 30 40 EDEB COc1ccc(-c2csc(C3=C(N)N(C[C@H](C)O)CC3=O)n2)cc1 13720950 FWNFIXXADVCSOE-JTQLQIEISA-N 345.424 1.712 30 40 EDEB Cc1ccc(S(=O)(=O)NCCN(C)c2nc(C)ccc2C#N)cc1 161619950 LREVKCAGIYJLNB-UHFFFAOYSA-N 344.440 1.985 30 40 EDEB O=C(CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1)NO 12237006 VVWYDFBNLMONFA-UHFFFAOYSA-N 342.377 1.456 30 40 EDEB Cc1sc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(C#N)c1C 13704995 NIBSZECUVHZCQG-UHFFFAOYSA-N 341.458 1.847 30 40 EDEB COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)c1 813443 RFZRNVFDDSTEPW-OAHLLOKOSA-N 335.356 1.599 30 40 EDEB C[C@]1(c2ccco2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O 43117288 FLWCKAMGGAZMDB-QGZVFWFLSA-N 325.324 1.997 30 40 EDEB C#CCN(Cc1ccco1)S(=O)(=O)c1cccc(C(=O)OC)c1 58246581 SOSYRNLFUGWGEL-UHFFFAOYSA-N 333.365 1.890 30 40 EDEB C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)c1ccc(C#N)cc1 44971417 NARYHDULDMZQIM-CQSZACIVSA-N 336.399 1.941 30 40 EDEB C#CCN1CCC(C(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)CC1 69595920 JTUDIPOVYLQUFF-UHFFFAOYSA-N 330.409 1.728 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(OC)c2)c1 14683186 KOAZLGXGOKHXTJ-UHFFFAOYSA-N 344.392 1.859 30 40 EDEB CCCC/N=C(/NCCN1CCN(C(C)=O)CC1)N[C@H](C)CC 75127749 RJLMIMBXLPQHAZ-OAHLLOKOSA-N 325.501 1.284 30 40 EDEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc2c1OCO2 409408785 RMQVJUZLSMFXPT-LWWSYDQCSA-N 340.335 1.565 30 40 EDEB N#CC1(C[C@H](O)CN2C[C@@H]3Oc4c(F)ccc(F)c4O[C@@H]3C2)CC1 528524775 HHLODUQDRGTKQB-LEWSCRJBSA-N 336.338 1.844 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCCN([C@@H]3CCOC3)CC2)cc1 1565522443 IEHXCIZFSIWIAD-OAHLLOKOSA-N 335.429 1.044 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225489778 MHWSWWOGALUTTG-CYBMUJFWSA-N 344.396 1.580 30 40 EDEB N#Cc1ccc(O[C@H]2CN(C(=O)c3ccco3)Cc3ccnn3C2)nc1 247703680 BSCFZUQGVNABDU-HNNXBMFYSA-N 349.350 1.846 30 40 EDEB S=C(N/N=C/c1ccc2c(c1)OCO2)N[C@@H]1CN2CCC1CC2 1657153 BPEIIYDBRUQBAO-QOSBVPTNSA-N 332.429 1.308 30 40 EDEB N#Cc1cccc(C(=O)NC[C@@]2(N3CCOCC3)CCSC2)c1 31943051 XXIGFQAUENMVHR-KRWDZBQOSA-N 331.441 1.496 30 40 EDEB C[C@@H]1CN(C(=O)CN2CCCN(c3ccccc3C#N)CC2)CCO1 46086523 BXUZWRPVHMDAIX-MRXNPFEDSA-N 342.443 1.318 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1 100199440 LXYMPVBGLASBCK-QLRRWXKDSA-N 337.335 1.982 30 40 EDEB CC(=O)Nc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1 22031404 QVKPKSXWEOSCLG-UHFFFAOYSA-N 342.384 1.620 30 40 EDEB CCCCN1C(=O)/C(=N\NC(=S)NCCOC)c2ccccc21 102379755 WCIKUIBTJUOIJO-JXAWBTAJSA-N 334.445 1.648 30 40 EDEB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1ncc(C#N)c(N)n1 12638877 HEGZXCUSPUWXNJ-SECBINFHSA-N 331.405 1.827 30 40 EDEB N#Cc1ccsc1NC(=O)CN[C@@H]1CCCN(c2cccnn2)C1 69928094 NYEACZGUMHSSNS-CYBMUJFWSA-N 342.428 1.607 30 40 EDEB N#Cc1ccc(CNC(=O)NCCNc2ncccc2C#N)c(F)c1 65620518 LFXSCMKLQHCXMP-UHFFFAOYSA-N 338.346 1.875 30 40 EDEB C=CC/N=C(\N)SCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 7286476 VUHVPWZKWSSFHC-UHFFFAOYSA-N 334.401 1.674 30 40 EDEB CCc1nnc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)s1 19680455 FPWWKOLULVLLAW-UHFFFAOYSA-N 331.401 1.849 30 40 EDEB N#CCCNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1 7861183 CCNWZFXDQDVBDG-UHFFFAOYSA-N 328.397 1.853 30 40 EDEB N#Cc1ccc(OC[C@H](O)Cn2nc(-c3ccccc3)oc2=O)cc1 69491959 XMOFGOWBJXCECA-OAHLLOKOSA-N 337.335 1.815 30 40 EDEB CN1/C(=N/C(=O)CC2CCCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 9530723 MTZXNCDDMQRJJJ-JLYMINNFSA-N 330.475 1.684 30 40 EDEB N#Cc1ccc(C(=O)NC[C@H]2C[C@H](O)CN2Cc2ccccc2)cc1 89963017 KQEXYTKDTAIWLO-MOPGFXCFSA-N 335.407 1.923 30 40 EDEB COc1ccc(N2C(=O)NC(=O)[C@H](/C=N\Cc3ccco3)C2=O)cc1 408529003 ZAMXGPRCFYTGOI-KPYNCUPYSA-N 341.323 1.758 30 40 EDEB Cn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)c2cccc(C#N)c2)cn1 96186508 KNRIKBXPAFOSCK-IAGOWNOFSA-N 349.394 1.702 30 40 EDEB Cc1nc(/C=C/C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cs1 42303972 WCBDDXPXAUMSKC-QPJJXVBHSA-N 333.394 1.842 30 40 EDEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCSCC1 53818756 WINXXMSZYUOBFZ-UHFFFAOYSA-N 329.429 1.726 30 40 EDEB C=CCN1CCO[C@H]2CN(C(=O)Cn3cc(Cl)cn3)CC[C@H]2C1 1565548446 BZSXNRAXBSRTMA-ZFWWWQNUSA-N 338.839 1.272 30 40 EDEB C=CCN1C(=O)C(=O)N(CC(=O)N(C2CC2)[C@H](C)c2ccco2)C1=O 69518948 ZUYWBVBGEJOLPW-LLVKDONJSA-N 345.355 1.308 30 40 EDEB C=C(C)C(=O)O[C@@H]1C/C(CO)=C/[C@H](O)C/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]21 104196276 PFYGZFNFCAIMPK-SZWIBAOKSA-N 348.395 1.592 30 40 EDEB Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)ON3C(=O)CCC3=O)ccc12 519078 ACCFSCWDCBLXHB-JTQLQIEISA-N 345.307 1.476 30 40 EDEB biogenic Cc1ccc2nc3c(cc(C#N)c(=N)n3C[C@@H]3CCCO3)c(=O)n2c1 788346 HRKLCUBYTOPVFS-ZDUSSCGKSA-N 335.367 1.488 30 40 EDEB N#Cc1ccc(NC[C@H]([C@@H]2CCOC2)N2CCOCC2)c([N+](=O)[O-])c1 24204346 MJNIWJYRYCAAQH-RHSMWYFYSA-N 346.387 1.616 30 40 EDEB N#CCOc1ccc(/C=C/C(=O)N2CCN(c3cnccn3)CC2)cc1 25833528 UQMAFHAMNSBKBR-ZZXKWVIFSA-N 349.394 1.741 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(CCCc2nc3ccccc3o2)c1=O 58153229 LRUQXQUSWCBODO-UHFFFAOYSA-N 336.351 1.991 30 40 EDEB CCOc1ncccc1C(=O)OCC(=O)NC1(C#N)CCCCC1 11480354 FFFRDELTGHPMID-UHFFFAOYSA-N 331.372 1.980 30 40 EDEB N#CCCSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 12922833 YLAGNLOVUWJDKO-UHFFFAOYSA-N 329.385 1.698 30 40 EDEB Cc1cnn(C[C@H]2CN(CC(=O)NC3(C#N)CCCCC3)CCO2)c1 69421331 LVTDRXVMHZYVBI-MRXNPFEDSA-N 345.447 1.235 30 40 EDEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCCC[C@@H]1Cn1cncn1 71876143 VLOOCPQQXTYKEI-JKSUJKDBSA-N 344.463 1.864 30 40 EDEB C#CCNC(=O)[C@H](C)N[C@H](C)c1ccc(S(C)(=O)=O)c(F)c1 97033535 UXCWCBWWSHDQJA-MNOVXSKESA-N 326.393 1.018 30 40 EDEB C#CCNC(=O)CC(=O)N[C@@H](c1c(F)cccc1F)C(F)(F)F 97080025 FRZLWEKPOJDQRK-ZDUSSCGKSA-N 334.244 1.824 30 40 EDEB Cn1cc([C@]2(C)CN(c3ccc([N+](=O)[O-])c(C#N)c3)CCO2)cn1 97145139 GSDNJPLYUHSJJD-INIZCTEOSA-N 327.344 1.952 30 40 EDEB N#CCCn1ncc2c(N3CCN(Cc4ccccn4)CC3)ncnc21 97199908 PWCNEMCAMKWSPB-UHFFFAOYSA-N 348.414 1.457 30 40 EDEB C#CCN1CCC(C(=O)N2CCC3(CC2)[C@@H](O)C[C@H]3OCC)CC1 95400726 IBENUOFIZGOEGV-DLBZAZTESA-N 334.460 1.110 30 40 EDEB C[C@H](CC#N)N(C)C(=O)C(=O)Nc1ccn(Cc2ccccc2)n1 131923720 JTKWEMZTIIRHIE-CYBMUJFWSA-N 325.372 1.630 30 40 EDEB C=CCOC(=O)[C@@H]1[C@H](c2ccccc2)c2c(O)n[nH]c2C[C@]1(C)O 245232196 QJMKIQFMTIQJHR-XUWXXGDYSA-N 328.368 1.900 30 40 EDEB C=CCOc1ccccc1C(=O)N1CCO[C@H](Cn2ccnn2)C1 585130873 FCGJOIJBXKUPSV-AWEZNQCLSA-N 328.372 1.384 30 40 EDEB N#CC1(C[C@H](O)CN2C[C@@H](O)C[C@@H]2c2ccccc2)CCOCC1 599435844 CBGSDPYEHCIHKN-OKZBNKHCSA-N 330.428 1.866 30 40 EDEB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(c3ncccc3C#N)CC2)C1 52721487 DOALTZXIPLBXHQ-HZPDHXFCSA-N 341.459 1.580 30 40 EDEB C/C(=N\O)c1ccc2c(c1)OCCOCCOCCOCCO2 5638763 LMAXFXUQDMQENR-GHRIWEEISA-N 325.361 1.706 30 40 EDEB C=C(C)C(=O)OC[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 32501382 PXOYTVVOIRXJBS-MRXNPFEDSA-N 334.416 1.297 30 40 EDEB biogenic CCn1cc(C#N)c(=O)n(CCCOc2cc(C)ccc2C)c1=O 31794711 BXFSFECXFGXFPO-UHFFFAOYSA-N 327.384 1.988 30 40 EDEB N#Cc1ccnc(OC[C@@H]2CCCN(Cc3nnc4n3CCC4)C2)c1 1776001333 NLDBUIMLXVXVJO-OAHLLOKOSA-N 338.415 1.782 30 40 EDEB Cc1cc(NCC(=O)NC2(C#N)CCCC2)ccc1-n1cnnn1 40497216 CBJGFXYAQZKKSY-UHFFFAOYSA-N 325.376 1.335 30 40 EDEB CC[C@@H](C)NC(=O)CN1CCN(CCOc2ccc(C#N)cc2)CC1 44742812 KQAJTVLTEIFPHC-MRXNPFEDSA-N 344.459 1.469 30 40 EDEB N#CC1(NC(=O)Cn2cc(Br)c([N+](=O)[O-])n2)CCCC1 48628729 OLDAMTMHXFRMEH-UHFFFAOYSA-N 342.153 1.506 30 40 EDEB CN1C(=O)Cc2cc(S(=O)(=O)Oc3ccccc3C#N)ccc21 14093552 PFNSRRAVUMPHJN-UHFFFAOYSA-N 328.349 1.845 30 40 EDEB Cn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O 14181408 PUZYWDRJHIGRMH-UHFFFAOYSA-N 333.141 1.956 30 40 EDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 5516612 NMZQHZOPHZNZCX-DDVQTAGUSA-N 342.417 1.837 30 40 EDEB COC1CCN(C2CN(C(=O)CCc3ccc(C#N)cc3)C2)CC1 575608133 WRRYPUSLVPWXTM-UHFFFAOYSA-N 327.428 1.812 30 40 EDEB C=CCn1c(S[C@@H]2CCOC2=O)nc2cc(C(=O)O)ccc2c1=O 6905019 CWWVDWZLTMIELZ-GFCCVEGCSA-N 346.364 1.688 30 40 EDEB N#Cc1ccc(CN2CCN(c3ccc(-n4cccn4)nn3)CC2)cc1 1889175235 MIYOAYIKOJEYDV-UHFFFAOYSA-N 345.410 1.856 30 40 EDEB C=CCn1/c(=N/C(=O)C(C)C)sc2cc(S(N)(=O)=O)ccc21 100874811 XINPNVRHDSLSPS-PEZBUJJGSA-N 339.442 1.620 30 40 EDEB C/C(=N\N=C\c1c[nH]c2ccccc12)c1nnn(-c2nonc2N)c1C 61971 VOQTURAIQTYVLQ-PQEHHWQQSA-N 349.358 1.865 30 40 EDEB Cc1cccc(C/N=C(/N)N2CCN(C(=O)OC(C)(C)C)CC2)n1 104171000 QJZFWVPRURZQMX-UHFFFAOYSA-N 333.436 1.757 30 40 EDEB CN1CC(=O)N(CCCC(=O)[C@@H](C#N)C(=O)Nc2ccccc2)C1=O 102765855 VDSNVVANFOAVID-CYBMUJFWSA-N 342.355 1.008 30 40 EDEB N#Cc1c(F)cccc1N1CCN(c2cn[nH]c(=O)c2Cl)CC1 44933846 PHBRACSMSBNTCB-UHFFFAOYSA-N 333.754 1.761 30 40 EDEB CCS(=O)(=O)N1CCN(C(=O)Nc2ccc(CC#N)cc2)CC1 69811087 ZDGHRGGDBVWJPJ-UHFFFAOYSA-N 336.417 1.252 30 40 EDEB N#Cc1ccc(N2CC[C@H](NCc3nnc4n3CCCC4)C2=O)cc1 72299693 BLHZTQWRYCRHCK-HNNXBMFYSA-N 336.399 1.381 30 40 EDEB Cc1nn(Cc2nc3cc(F)ccc3n(C)c2=O)c(=O)c(C#N)c1C 97201417 DHYKKVAEIFGDHY-UHFFFAOYSA-N 339.330 1.166 30 40 EDEB COc1cc(C#N)ccc1S(=O)(=O)NC[C@@H](C(=O)O)C(C)C 548588048 GOGFSLIUQPBMPK-LLVKDONJSA-N 326.374 1.202 30 40 EDEB Cc1cccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(C)C)c1C#N 188892424 NGNXCLBKVLOGOQ-CQSZACIVSA-N 335.429 1.402 30 40 EDEB O=C1[C@@H](C/C(O)=N/c2ncn[nH]2)N=C(O)N1CCc1ccccc1 95478180 DELYTOJVPGUOAJ-LLVKDONJSA-N 328.332 1.150 30 40 EDEB CN(C1CCN(CCOc2cccc(C#N)c2)CC1)S(C)(=O)=O 58393745 CBLMATPGHOKJHT-UHFFFAOYSA-N 337.445 1.293 30 40 EDEB C=CCOc1ccc(Cl)c(C(=O)N[C@]2(C)CCS(=O)(=O)C2)n1 58390967 YRTYROVGEJTPJI-CQSZACIVSA-N 344.820 1.607 30 40 EDEB CCOC(=O)C1CCN(CC(=O)[C@@H](C#N)c2nc(C)cs2)CC1 40468807 YYFRNYGOYNEREY-CYBMUJFWSA-N 335.429 1.903 30 40 EDEB CCOCCN1CCN(C(=O)CNc2ccc(C#N)cc2)C[C@@H]1C 89986978 XHLDPOQDUSTEHC-HNNXBMFYSA-N 330.432 1.539 30 40 EDEB COc1ccc(/C=N/NC2=NC(=O)C[C@H](C(=O)O)S2)cc1OC 500758 OKHRAHQJUGNFIV-LBMJDHPKSA-N 337.357 1.100 30 40 EDEB C[C@@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccccn1 42347278 OUWYLVJLFQABHC-CYBMUJFWSA-N 343.408 1.745 30 40 EDEB CCS(=O)(=O)N1CCC(C(=O)N(C)Cc2cccc(C#N)c2)CC1 25102602 YCOIXEILROEGKC-UHFFFAOYSA-N 349.456 1.578 30 40 EDEB CC(C)(C)OC(=O)/N=C(/NCCC(=O)O)NC(=O)OC(C)(C)C 117131564 XDTHUODSNXIPFK-UHFFFAOYSA-N 331.369 1.867 30 40 EDEB CS[C@H](C)/C(O)=N/S(=O)(=O)c1ccc(CNC(C)=O)cc1 48492080 KNXLHFYABAGLQA-SECBINFHSA-N 330.431 1.719 30 40 EDEB CC(=O)N1CCN(C(=O)CCNc2c(F)cc(C#N)cc2F)CC1 69770904 IYHKBAOZRGLJTK-UHFFFAOYSA-N 336.342 1.329 30 40 EDEB CCOC(=O)c1cn(CN2CCO[C@@H](C#N)C2)nc1C(F)(F)F 67440553 ZOOXUXKQXYSTEC-VIFPVBQESA-N 332.282 1.260 30 40 EDEB C#CCN1CCN(Cc2nnc(C(=O)Nc3ccccc3)s2)CC1 97236121 KVKGRUOKAJFOPK-UHFFFAOYSA-N 341.440 1.541 30 40 EDEB Cc1ccc(S(=O)(=O)OC[C@@H]2CCCCN2CC(=O)O)cc1 79390434 QLBWAENPTWWCAQ-ZDUSSCGKSA-N 327.402 1.639 30 40 EDEB CCCCCN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1 40387084 TVJCXSPKXZBXJF-UHFFFAOYSA-N 340.449 1.340 30 40 EDEB COc1ccc([C@H](C/N=C(/N)N2CCOCC2)N2CCCCC2)cc1 97212320 FSVBYAXNZATXDU-SFHVURJKSA-N 346.475 1.869 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCN(C(=O)CCc2ccccc2)CC1 58407107 BSCGXHGXUNEURV-MRXNPFEDSA-N 329.444 1.454 30 40 EDEB CCOC(=O)/C(=N/Nc1cc(OC)c([N+](=O)[O-])cc1OC)C(C)=O 4016098 IWNIRHKYYCPJIX-DTQAZKPQSA-N 339.304 1.532 30 40 EDEB N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1c[nH]c2ccccc12 13654319 YZFMIXMTCNOJCK-HOBQUDMTSA-N 334.426 1.651 30 40 EDEB C=CCN1CC[C@]2(CN(C(=O)Cn3cc(Cl)cn3)C[C@H]2C)C1=O 1614937383 UHWWTPJFBCKLMV-MLGOLLRUSA-N 336.823 1.420 30 40 EDEB CC(=O)C1=C(C(=O)O)O[C@@H]2[C@@H](C)[C@](C)(C1=O)[C@@H]1CCCC[C@H]1[C@H]2O 2332242406 OMDIVVYXONTLAS-NUWBEIFUSA-N 336.384 1.705 30 40 EDEB CC(C)n1ncc2c1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 100254769 XHDOLJAXRBBBKL-KGLIPLIRSA-N 344.327 1.922 30 40 EDEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccco2)C(OC)(OC)C1(OC)OC 340816 VZAWRSFSFUMBCY-GXTWGEPZSA-N 339.344 1.428 30 40 EDEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 2916552 HORONSSAEYOHFJ-RHCPNTKTSA-N 341.323 1.832 30 40 EDEB COc1cc(/C=C/C(=O)N2CCN(C)C[C@H]2C)ccc1OCC#N 89937707 DYFZCEBOGOBXBH-HZRUHFOJSA-N 329.400 1.773 30 40 EDEB Cc1cccc(S(=O)(=O)/N=C(\O)c2cccc(OCC(N)=O)c2)c1 48511702 VTUVUDCRGHEMAX-UHFFFAOYSA-N 348.380 1.553 30 40 EDEB CC(=O)NC(C)(C)/C(N)=N/OCC(=O)N1CCCc2ccccc21 78670513 MUWFRUJUYNREBW-UHFFFAOYSA-N 332.404 1.169 30 40 EDEB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccccc1C#N)C2=O 4515413 UMOPIIBQSJYPKF-KPZWWZAWSA-N 340.383 1.997 30 40 EDEB C#CCOc1ccc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)cc1 4616834 JGGLXHPIVRVQMD-UVTDQMKNSA-N 344.392 1.271 30 40 EDEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(OCC)c2)C(=O)NC1=S 4723758 RJEGVGDEPAHWDC-FMIVXFBMSA-N 346.408 1.907 30 40 EDEB CC1CCC(N2C[C@H](C(=O)N[C@@]3(C#N)CCSC3)CC2=O)CC1 66834060 DNOYWIANHHCCCL-NHMAURGWSA-N 335.473 1.929 30 40 EDEB N#CCCN(Cc1ccccn1)C(=O)Cn1c(=O)cnc2ccccc21 71799970 UTIVPJAGGUKAEJ-UHFFFAOYSA-N 347.378 1.734 30 40 EDEB CCC(=O)N1CCC[C@H](/C(O)=N/S(=O)(=O)C[C@H]2CCCCO2)C1 78442729 HIPFRQASKLWKRZ-QWHCGFSZSA-N 346.449 1.490 30 40 EDEB CN(C)C(=O)CO[C@H]1COC2(CCN(c3ccc(C#N)cc3)CC2)C1 96073138 FHDCREPVCSZTIY-QGZVFWFLSA-N 343.427 1.791 30 40 EDEB Cc1ccc(-c2nc(C#N)c(S(=O)(=O)n3nc(C)cc3N)o2)cc1 96346484 CLAYTGBKOGLLMT-UHFFFAOYSA-N 343.368 1.846 30 40 EDEB CN(Cc1nc2c(s1)CCC2)C1CN(c2nccnc2C#N)C1 1776008865 QDTRQZPBCLRBLR-UHFFFAOYSA-N 326.429 1.614 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cccc(C#N)c1 45214911 RCACEGGSYLIUGS-UHFFFAOYSA-N 334.379 1.984 30 40 EDEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)c1ccc(=O)[nH]n1 6661878 XHZNXXSSAWYZIF-UVTDQMKNSA-N 339.351 1.301 30 40 EDEB Cc1c(/C(O)=N/S(C)(=O)=O)nnn1-c1ccc2ncccc2c1 67001061 SKHDZOSUGZUIIG-UHFFFAOYSA-N 331.357 1.388 30 40 EDEB C[C@@H](C(=O)N1CCCCC1)N1CCN(c2ncccc2C#N)CC1 78255973 CDVYKWYRYZQXBR-HNNXBMFYSA-N 327.432 1.476 30 40 EDEB CCOCCC/N=C(/NCCC(=O)NC1CCCC1)N1CCCC1 75127764 IYGZUIDLBKOZID-UHFFFAOYSA-N 338.496 1.903 30 40 EDEB C/N=C(\NCc1nnc2n1CCC2)N[C@@H](C)c1cc(C)ccc1OC 89611994 TYDYHXJYDJGRNA-ZDUSSCGKSA-N 342.447 1.968 30 40 EDEB CCOC(=O)C(F)(F)C1(O)CCN(c2ccnc(C#N)c2)CC1 1615585308 AZAQNKOGPZOEHG-UHFFFAOYSA-N 325.315 1.483 30 40 EDEB Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@H]2[C@H]2OCO[C@H]2C)cc1 5249525 VHTHZOXZJWJYKP-CYUUQNCZSA-N 344.385 1.203 30 40 EDEB Cc1nnc(N/N=C2/C(=O)Nc3c(Cl)cc(Cl)cc32)n1N 16957360 FLFMXNRPVLIVGD-UHFFFAOYSA-N 326.147 1.375 30 40 EDEB COCC/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2OC)S1 3430758 HTWAHOFCAPVBBV-LBPRGKRZSA-N 337.401 1.258 30 40 EDEB Cn1cnc2c(N3C[C@@H]4CN(c5cccc(C#N)n5)C[C@@H]4C3)ncnc21 1888897579 CKBKFNDTPWTGKF-BETUJISGSA-N 346.398 1.203 30 40 EDEB N#Cc1ccc(N2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3C2)cn1 1889114174 POHOJZHHEJGSKJ-IAGOWNOFSA-N 332.363 1.575 30 40 EDEB COC(=O)CC(=O)/C(=N\Nc1ccccc1C(F)(F)F)C(=O)OC 100328457 SYKWDPLMHZOSIQ-XDHOZWIPSA-N 346.261 1.779 30 40 EDEB CN(Cc1cccc(C#N)c1)C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O 103065016 ZMRPPJVFZFKSOS-HOTGVXAUSA-N 339.395 1.692 30 40 EDEB Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)n[nH]1 408580918 FHJKCKBTAMUEHA-UHFFFAOYSA-N 348.457 1.765 30 40 EDEB C[C@H](C#N)OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 3343825 FUPFURVWOJDGIF-LLVKDONJSA-N 334.353 1.827 30 40 EDEB N#Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1 3509329 UZGAKYYQNPRBLF-UHFFFAOYSA-N 336.303 1.929 30 40 EDEB CN(CCC#N)S(=O)(=O)NCc1ccc(Br)cc1 69780372 VWHQZAASSPXRTA-UHFFFAOYSA-N 332.223 1.629 30 40 EDEB N#CCCn1ncc2c(NCc3nncn3-c3ccccc3)ncnc21 97199736 UNXNEAHMIYNDMF-UHFFFAOYSA-N 345.370 1.933 30 40 EDEB CN1C(=O)N[C@@](C)([C@H]2CCCN(Cc3ccc(C#N)cc3)C2)C1=O 76059413 PVLGUKBFIBFKHV-YJBOKZPZSA-N 326.400 1.711 30 40 EDEB CN(C)[C@H](C/N=C(\N)N1CCOCC1)c1cccc(C(F)(F)F)c1 183891425 AZBKVIJVFZZOAU-CQSZACIVSA-N 344.381 1.955 30 40 EDEB C[C@H]1OCCN(C(=O)c2cc(C#N)cn2C)[C@@H]1c1nc(C2CC2)no1 518411298 MHMIDAPOGWQCIX-YGRLFVJLSA-N 341.371 1.759 30 40 EDEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 245228713 CYLBUOUMKRAOAT-ZRGQXXONSA-N 326.352 1.845 30 40 EDEB C#Cc1cccc(N(CC(=O)NCC(=O)N2CCCC2)C(C)C)c1 69532142 COIPDSTZHFBESX-UHFFFAOYSA-N 327.428 1.621 30 40 EDEB Cc1nc2ccc(NC3CCN(Cc4cccc(C#N)c4)CC3)nn2n1 593515381 NPJRUWSGKWVSFP-UHFFFAOYSA-N 347.426 2.381 30 40 EDEB C=CCNC(=O)NC(=O)CN1CCN(c2ccccc2OCC)CC1 32652065 RSJMAPUDFVOING-UHFFFAOYSA-N 346.431 1.219 30 40 EDEB C=CCNC(=O)C(=O)NC[C@H](c1cccc2ccccc12)N(C)C 10333481 YKGZEOKCYCRVIV-QGZVFWFLSA-N 325.412 1.861 30 40 EDEB N#Cc1ccc(N2CCN(c3cccc(-n4ccnc4)n3)CC2)nc1 363724527 RXNAESATGHYDEG-UHFFFAOYSA-N 331.383 1.861 30 40 EDEB O=C(ON1C(=O)CCC1=O)[C@H]1CCCN1C(=O)OCc1ccccc1 156805 BDNYCEKWUBRCBJ-CYBMUJFWSA-N 346.339 1.395 30 40 EDEB in-vitro COc1cc(C#N)ccc1OCc1ccc(S(=O)(=O)N(C)C)o1 40538628 JBXWDQFBQMXCEA-UHFFFAOYSA-N 336.369 1.989 30 40 EDEB CN(C)C(=O)N1CCC(/C(O)=N/c2nc(C(F)(F)F)n[nH]2)CC1 51265952 QRKGXBNDHKNPKX-UHFFFAOYSA-N 334.302 1.805 30 40 EDEB CN1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101319029 HRDPHEXGKWOWPS-SAFUZZNQSA-N 338.454 1.346 30 40 EDEB N#CCCN(Cc1ccccn1)C(=O)Cn1nnc(-c2ccccc2)n1 69533163 OGMKHDNKHSXHJL-UHFFFAOYSA-N 347.382 1.678 30 40 EDEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccco1 9375084 LHVXPGKERQLWFG-SXWSKBOKSA-N 330.340 1.856 30 40 EDEB Cc1cc(CN2CCN(C(=O)COc3ccccc3C#N)CC2)no1 71847866 OMNZHMQEFCVWOT-UHFFFAOYSA-N 340.383 1.578 30 40 EDEB CCOc1nnc(CN2CCN(c3cc(C#N)ccn3)CC2)s1 71828123 GHYLRCCNCVTCSB-UHFFFAOYSA-N 330.417 1.526 30 40 EDEB CC(C)NC(=O)CN/C(=N/[C@@H](C)[C@H]1CCCO1)NCc1ccco1 95948103 CWFUTDMPKLBUEX-DZGCQCFKSA-N 336.436 1.407 30 40 EDEB CC(=O)N[C@@]1(c2nc(C)cs2)CCN(c2cccc(C#N)n2)C1 548006455 XKVLYMIVJUVIJD-INIZCTEOSA-N 327.413 1.960 30 40 EDEB COc1ccc(C(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)cc1OC 225681177 CKYJNQIHUOUSSZ-UHFFFAOYSA-N 339.351 1.462 30 40 EDEB C#CCOc1ccc(C(=O)N2CC[C@@H](C(=O)Nc3cn[nH]c3)C2)cc1 585087734 LXPINRJPKHPAKF-CQSZACIVSA-N 338.367 1.523 30 40 EDEB C#CC(C)(C)N1CCN(C(=O)CCNC(=O)Cc2ccccc2)CC1 1615547131 JXPBDAPNCQJBJX-UHFFFAOYSA-N 341.455 1.291 30 40 EDEB CC[C@H](CC#N)NS(=O)(=O)c1ccc(C#N)cc1NCCCO 1615053413 RVQHOKIUTCAKNF-CYBMUJFWSA-N 336.417 1.323 30 40 EDEB N#CC1(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)CCCC1 34859835 RMGOYPCYDLKMHK-UHFFFAOYSA-N 340.427 1.397 30 40 EDEB N#Cc1nccnc1O[C@H]1CCN(S(=O)(=O)c2ccccc2)C1 225804402 BJOXESAAPIKJOI-LBPRGKRZSA-N 330.369 1.190 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 100937463 HDBKPAFJMFGCBZ-PJHBIWMESA-N 338.454 1.346 30 40 EDEB N#Cc1ccc(NCC(=O)N2CCC[C@H](C(=O)NC3CC3)C2)cc1 51443657 AQSCEOQQOVOQJM-AWEZNQCLSA-N 326.400 1.487 30 40 EDEB Cc1cc(C)n2nc(SCC(=O)N(CCC#N)CCC#N)nc2n1 8621720 OVDYMOSDQXBEAV-UHFFFAOYSA-N 343.416 1.489 30 40 EDEB CN(C)c1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1 1417188 OZSRHZZMONTLEU-VXLYETTFSA-N 339.403 1.532 30 40 EDEB CN/C(=N\Cc1cc(Cl)ccc1OC)NCCN1CCOCC1 104175554 OQRNVJCMGVXPMX-UHFFFAOYSA-N 340.855 1.346 30 40 EDEB CCCC/N=C(/NCCCCn1ccnc1)N1CCN(C(C)=O)CC1 78751876 JMMUBUHQDJREQW-UHFFFAOYSA-N 348.495 1.573 30 40 EDEB CCc1ccccc1N1/C(=N/C(C)=O)S[C@@H]2CS(=O)(=O)C[C@@H]21 5485321 AOFKHROUFRRGNA-JHBCDZEYSA-N 338.454 1.870 30 40 EDEB CCCNC(=O)COC(=O)CO/N=C(\C)c1ccc2c(c1)OCO2 7442123 UVTRLQWMBMYIFG-WOJGMQOQSA-N 336.344 1.225 30 40 EDEB C#CCNC(=O)CNC(=O)NCCc1cc(Cl)cc(Cl)c1 69594474 OITRGSFIYAZEKE-UHFFFAOYSA-N 328.199 1.585 30 40 EDEB CC/N=C(/NC[C@@H](C)CN1CCN(CC)CC1)N1CCC(C)CC1 72283459 BBPWMDCBRDOJDB-GOSISDBHSA-N 337.556 1.957 30 40 EDEB CC[C@@H](CN/C(=N/C)NC[C@@H]1CN(C)CCN1C)Oc1ccccc1 88827762 WJKIUBAHUSLYFY-SJORKVTESA-N 347.507 1.255 30 40 EDEB C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2O)C(=O)NC1=S 224914634 IHMGYPJIJOHLQX-VQHVLOKHSA-N 333.325 1.113 30 40 EDEB C[C@@H](Cn1cccn1)NC(=O)C(=O)Nc1ccc(Cl)c(C#N)c1 41739117 OSMJYJNSOMCIJW-JTQLQIEISA-N 331.763 1.552 30 40 EDEB Cn1cc(O[C@@H]2CN(Cc3cn4ccccc4c3C#N)C[C@H]2O)cn1 599500843 ASYDZNMOGVMZNI-QZTJIDSGSA-N 337.383 1.169 30 40 EDEB CC(C)(C)c1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)n(N)c1=O 16740125 KPZMCLDGFUTQGS-LZYBPNLTSA-N 331.336 1.004 30 40 EDEB C=CCc1ccc(OC[C@@H](O)CN2CCN(C(C)=O)CC2)c(OC)c1 14200870 QQUHADZIALIJFX-KRWDZBQOSA-N 348.443 1.328 30 40 EDEB CC(C)N(C)C(=O)C1CCN(CC(=O)N[C@@](C)(C#N)C(C)C)CC1 30978221 YEGXOYUSJFHEOJ-SFHVURJKSA-N 336.480 1.620 30 40 EDEB CCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 40528083 INQMJZKFPINCCD-VIFPVBQESA-N 329.809 1.405 30 40 EDEB C=CCOC(=O)[C@H]1[C@@H](c2ccccc2)c2c(O)n[nH]c2C[C@@]1(C)O 4908651 QJMKIQFMTIQJHR-JCKWVBRZSA-N 328.368 1.900 30 40 EDEB Cc1n[nH]c([C@H]2CN(C(=O)COc3ccc(CC#N)cc3)CCO2)n1 76045741 PEOWAFJZKUIQOK-OAHLLOKOSA-N 341.371 1.158 30 40 EDEB COc1ccc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cn1 11006757 WEKMUUJJIJCWBL-UHFFFAOYSA-N 340.383 1.516 30 40 EDEB C=CCn1c([C@@H](CO)NC(=O)c2ccc(OC)cc2)n[nH]c1=S 4520756 VZJASTJGGWEBHT-GFCCVEGCSA-N 334.401 1.599 30 40 EDEB COc1cccc(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c1 4685171 VDHRBCNTQSWSCN-UHFFFAOYSA-N 345.311 1.846 30 40 EDEB C#CCOC(=O)C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCCC1 4783837 SORIJMJCVBSPPG-HNNXBMFYSA-N 345.355 1.564 30 40 EDEB N#C[C@@H](c1cccs1)N1CCN(C(=O)CSc2ncc[nH]2)CC1 97053320 GQOOJGZXAFULKR-LBPRGKRZSA-N 347.469 1.972 30 40 EDEB N#Cc1cccnc1N1CCCN(Cc2cc(C(N)=O)cs2)CC1 96489677 PTZGUPUBTADLCI-UHFFFAOYSA-N 341.440 1.826 30 40 EDEB CC(=O)N1CCCN([C@H]2CN(Cc3cccc(C#N)c3)C[C@H]2C)CC1 84714474 QNYXDBVWWKYKCX-UZLBHIALSA-N 340.471 1.933 30 40 EDEB N#Cc1ccc(N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)cn1 195560976 SCAAADGAMNMKSG-INIZCTEOSA-N 334.445 1.784 30 40 EDEB C=CCOc1ccccc1C(=O)N1CC[C@H](c2cc(O)nc(N)n2)C1 585131085 LBCQYZDTLFPASA-LBPRGKRZSA-N 340.383 1.959 30 40 EDEB CO[C@H](CS(=O)(=O)Oc1ccc(C#N)cc1)[C@@H]1CCCOC1 1615585302 AYBUJOMAJGCZNW-UKRRQHHQSA-N 325.386 1.708 30 40 EDEB CC1=CC(=O)/C(=C\Nc2cccc(N3CCCS3(=O)=O)c2)C(=O)O1 1547200857 LSGAHCQDHYOQNM-GXDHUFHOSA-N 348.380 1.552 30 40 EDEB CCCOc1ccc(/C=C/[C@H]2NC(=O)NC(=O)[C@@H]2[N+](=O)[O-])cc1OC 5671973 KFSGWTQZCMSFKO-JDRNFJBZSA-N 349.343 1.351 30 40 EDEB N#Cc1cccc(S(=O)(=O)NCc2ccnc(-n3cccn3)c2)c1 26838588 MUTPYXFWTPDFKS-UHFFFAOYSA-N 339.380 1.617 30 40 EDEB N#Cc1ccc(OC[C@H](O)CN2CCC(c3cc[nH]n3)CC2)cc1 58265346 DDSYZBZQPPPKEW-MRXNPFEDSA-N 326.400 1.901 30 40 EDEB COC(=O)c1ccc(S(=O)(=O)N(C)C[C@H](C)C#N)c(Cl)c1 58281027 KFFLQELHQQPHJX-SECBINFHSA-N 330.793 1.907 30 40 EDEB C=CCc1ccccc1OC[C@@H](O)CN1C(=O)[C@H]2CCCCN2C1=O 58225171 JSOQAFRDCOETGI-JKSUJKDBSA-N 344.411 1.972 30 40 EDEB C=C(C)CN1CCN(CCNS(=O)(=O)c2ccc(C)cc2)CC1 71912020 IEZJTGRMTLDCHR-UHFFFAOYSA-N 337.489 1.467 30 40 EDEB CC(C)C[C@@H](C#N)NC(=O)c1nc(S(C)(=O)=O)n2ccccc12 69773937 ISFWWLLWVFLLBT-NSHDSACASA-N 334.401 1.406 30 40 EDEB CC(C)(C#N)CCCN1CCC(N2CCS(=O)(=O)CC2)CC1 97094640 GOBDYAHJCMZVAM-UHFFFAOYSA-N 327.494 1.511 30 40 EDEB CCc1noc(CN(C)[C@H]2CCN(c3sccc3C#N)C2=O)n1 83170348 FYPOZSGAOPZPST-NSHDSACASA-N 331.401 1.802 30 40 EDEB COc1cc(/C=N\Nc2cn[nH]c(=O)c2Cl)cc(OC)c1OC 95663277 SJGVIUHPEKUKAO-SOFYXZRVSA-N 338.751 1.895 30 40 EDEB CN/N=C(\C)Cn1c(CN2CCCCC2)nc2ccccc2c1=O 255190302 WHRDJKMGPSYYLL-KGENOOAVSA-N 327.432 1.978 30 40 EDEB Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N1C[C@H](C)C[C@@H](C)C1 44943893 YBLRYCFQLMFDJF-GHMZBOCLSA-N 327.388 1.662 30 40 EDEB N#Cc1cccnc1NCCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 53219200 IJSGQDJRRFMWJG-OAHLLOKOSA-N 349.394 1.534 30 40 EDEB C=CCN1CC[C@]2(CN(C(=O)c3ncc(Cl)cn3)C[C@H]2C)C1=O 1614936312 IUCRCHJRVGMBQE-BDJLRTHQSA-N 334.807 1.627 30 40 EDEB C=CCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 4184033 OBQCCPMHNVBURZ-UHFFFAOYSA-N 344.458 1.326 30 40 EDEB CN(Cc1cccc(F)c1)C(=O)CSc1ncc(C#N)c(N)n1 22033534 JTIIDNCBSRKOEF-UHFFFAOYSA-N 331.376 1.820 30 40 EDEB CCC[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(N)NC2=O 102678123 ULEFGRQKGOPQAF-JHDROBOHSA-N 333.395 1.919 30 40 EDEB CCN1C[C@H](C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)CC1=O 46847854 XLKQSMGUTXWGKH-MRXNPFEDSA-N 340.427 1.465 30 40 EDEB C#CCN1CCCC[C@@H]1C(=O)NCc1cccc(OCCN(C)C)c1 58341489 BOVBPJLMLAKSTK-LJQANCHMSA-N 343.471 1.731 30 40 EDEB N#Cc1cnc2cc(F)cc(F)c2c1NC1CCN(CC(N)=O)CC1 69179794 LATNIHKBELOAMG-UHFFFAOYSA-N 345.353 1.746 30 40 EDEB COC(=O)c1cc(-c2ccc(/C=N\n3nnnc3N)o2)ccc1Cl 4150942 FZELMXVOUGZEMJ-IDUWFGFVSA-N 346.734 1.838 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1 17720203 YFSPXXBZIYXLRM-JHBCDZEYSA-N 338.454 1.612 30 40 EDEB C[C@@H](CNC(=O)NCc1cc(C#N)ccc1F)N1CCOC[C@H]1C 96440574 DVQQAXOMZBDCRG-QWHCGFSZSA-N 334.395 1.606 30 40 EDEB C#CCN(CC#C)S(=O)(=O)Cc1cc(-c2ccc(F)cc2)no1 96502181 JWRWCQOIOJXUKZ-UHFFFAOYSA-N 332.356 1.879 30 40 EDEB N#C[C@@H]1CN(C(=O)[C@@H]2CCN(C3CCCCC3)C2)CCN1C1CC1 95407353 KXMMWNMCZOYQOB-CRAIPNDOSA-N 330.476 1.840 30 40 EDEB C[C@H]1[C@H](C)[S@@](=O)CCN1S(=O)(=O)c1cccc(F)c1C#N 195530975 BBODFNKQTFOSCM-VUPYVKPUSA-N 330.406 1.227 30 40 EDEB C=CCN(Cc1cccc(C#N)c1)S(=O)(=O)N1CCOC(C)(C)C1 330665821 AJVDUQNUHJTYGA-UHFFFAOYSA-N 349.456 1.902 30 40 EDEB C=CCN(C1CC1)S(=O)(=O)c1nc(C(=O)OCC)n2ccccc12 1616037518 DHTQYQRGWYIKPX-UHFFFAOYSA-N 349.412 1.850 30 40 EDEB CN(c1nccc(C(F)(F)F)n1)C1CN(c2nccnc2C#N)C1 1776009103 VFHGFJDYDYYFEO-UHFFFAOYSA-N 335.293 1.482 30 40 EDEB CN(CCC#N)C(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4374439 ARGOPGTYJPMSBA-GFCCVEGCSA-N 344.371 1.118 30 40 EDEB C=C(C)Cn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CC)c(=O)n2C 12516397 VRDCAKGNESUKJM-UHFFFAOYSA-N 342.403 1.295 30 40 EDEB N#Cc1ccc(CNC(=O)C2=NN(c3ccccc3)C(=O)CN2)cc1 42042348 OPUSCXHGKJJSRS-UHFFFAOYSA-N 333.351 1.124 30 40 EDEB CCCCN1CNC(=NS(=O)(=O)c2ccc(Cl)cc2)NC1 22608006 XODPLCRWMGNYCL-UHFFFAOYSA-N 330.841 1.595 30 40 EDEB O=C1C2=C(Nc3nnnn3[C@H]2c2ccc([N+](=O)[O-])o2)c2ccccc21 18196248 UXULTLIEWMGMNE-ZDUSSCGKSA-N 336.267 1.797 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(\C)NCc2ccc3c(c2)OCO3)C1=O 5816537 JDMLLDCIHDNPPU-UVTDQMKNSA-N 343.339 1.043 30 40 EDEB COc1ncnc(N)c1CN1CCN(c2ccc(C#N)cc2F)CC1 92597054 CIZWWYYZVUUPDJ-UHFFFAOYSA-N 342.378 1.400 30 40 EDEB C[C@H]1CN(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)CCO1 72301229 LKRDZNLVYAPZBU-ZDUSSCGKSA-N 329.404 1.352 30 40 EDEB CC(C)(C)[C@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)C(N)=O 75110962 QMKQEEAMXSGOAN-LLVKDONJSA-N 329.809 1.390 30 40 EDEB C=CCN(Cc1cccc(-c2nn[nH]n2)c1)Cc1nn(CC)nc1C 1588652345 UPZYYMMPBUAHKD-UHFFFAOYSA-N 338.419 1.975 30 40 EDEB C=CCn1c2c(ccc1=O)C[C@H](NC(=O)c1ccncc1F)CC2 96189711 NYAQKQVGGWEQTD-CYBMUJFWSA-N 327.359 1.856 30 40 EDEB CN1C(=O)C(=NNc2ccc(C(F)(F)F)cc2)C(=O)N(C)C1=O 4194542 YOSRYQJCTJECSR-UHFFFAOYSA-N 328.250 1.524 30 40 EDEB Cc1nnc(/N=C(\O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)s1 30605759 BWSJLIQOSMCHPV-LLVKDONJSA-N 330.373 1.555 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1cnn(C)c1C 46017441 BAPYLUCUJQXJJB-LBPRGKRZSA-N 341.415 1.715 30 40 EDEB C=CCSCC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1 52563352 GAQMSEIXCWZHFB-UHFFFAOYSA-N 344.444 1.230 30 40 EDEB N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1N1CCC(C(N)=O)CC1 544409 VIMKVNOHAKZGLZ-UHFFFAOYSA-N 341.327 1.823 30 40 EDEB N#Cc1cnc(SCC(=O)c2ccc3c(c2)CCC(=O)N3)nc1N 23106169 FXWRWPSCSRWXAF-UHFFFAOYSA-N 339.380 1.790 30 40 EDEB C=CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OCC)c(C)c1 408611387 WBICCFCOJNGPDM-LBPRGKRZSA-N 326.418 1.363 30 40 EDEB CCN1CCc2ncnc(N3CCN(c4cc(C#N)ccn4)CC3)c2C1 65492294 GGBZCUBKXWZZSG-UHFFFAOYSA-N 349.442 1.448 30 40 EDEB N#CCN1CCC(CNC(=O)c2ccccc2Cn2cncn2)CC1 96449614 CDYSXGFVJOFBLB-UHFFFAOYSA-N 338.415 1.292 30 40 EDEB N#Cc1ccc(SCC(=O)N2CCN(Cc3ncc[nH]3)CC2)cc1 72282096 BYKUTMXPCRCVSH-UHFFFAOYSA-N 341.440 1.718 30 40 EDEB COc1ccc([C@H]2C[C@H]2/C(O)=N/S(=O)(=O)c2cnn(C)c2)cc1 71892371 ICMNIMBVHKSSTP-ZIAGYGMSSA-N 335.385 1.878 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)/C=C/c2ccc(C(N)=O)cc2)CC1 78986254 DEPWEMTYNDBFND-ZGRWHYIRSA-N 340.427 1.491 30 40 EDEB O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1/C=N\Cc1ccccn1 408526938 ICUONCOLBOVDDP-FGHSJCFPSA-N 340.314 1.691 30 40 EDEB Cc1ccc(S(=O)(=O)OC[C@@H]2CCCN(CC(=O)O)C2)cc1 79390437 LACXHIHTBMVEHI-CYBMUJFWSA-N 327.402 1.497 30 40 EDEB Cc1nc(N2CCN([C@H]3CCNC(=O)CC3)CC2)c(Cl)cc1C#N 569781351 VXHBVTXVXPSPGY-CQSZACIVSA-N 347.850 1.706 30 40 EDEB CC1=C(N/N=C2\C(=N)NC(=O)NC2=O)C(=O)[C@@H](c2ccccc2)[C@@H]1C 1554504413 BORUKRGYJDKQGW-NAKNFODASA-N 339.355 1.025 30 40 EDEB C=CCN1C[C@@H](C(=O)NCc2nnc(-c3ccc(C)nc3)o2)CC1=O 19215269 SJTLDEWRGAWBCD-ZDUSSCGKSA-N 341.371 1.091 30 40 EDEB CCCCS(=O)(=O)NCC1CCN(c2nccnc2C#N)CC1 206604886 PPJRPUJDSWDFOE-UHFFFAOYSA-N 337.449 1.284 30 40 EDEB CNC(=O)[C@@]1(COC)CCCN1C(=O)c1cc(C#N)ccc1Cl 591665606 OZQMOFGZOQCQJF-INIZCTEOSA-N 335.791 1.579 30 40 EDEB N#Cc1cccc(OCC(=O)Nc2ccc(N3CCOCC3)nc2)c1 40553351 JBFJRKYANNNTHY-UHFFFAOYSA-N 338.367 1.807 30 40 EDEB C=CCN(C(=O)c1cc2ccccc2n1C)[C@H]1CCS(=O)(=O)C1 57239122 LZGJDHFRFIRNEN-AWEZNQCLSA-N 332.425 1.994 30 40 EDEB C[C@@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1cccnc1 44916959 XAOBUAAHNZXHFE-CYBMUJFWSA-N 343.408 1.745 30 40 EDEB O=C(O)C[C@@H]1S/C(=N/N=C/c2cc(Cl)ccc2O)NC1=O 4351466 ZTMGGBGYGUODLF-QFKBZZQOSA-N 327.749 1.442 30 40 EDEB N#CCc1ccc(OC[C@@H](O)CN2CCN(C(=O)C3CC3)CC2)cc1 65532159 JHOGNLVUBMEETA-KRWDZBQOSA-N 343.427 1.047 30 40 EDEB COc1ccc2[nH]c3c(=O)n(/N=C/c4cccnc4)c(O)nc3c2c1 8769587 MRICOYGCAUQARH-DJKKODMXSA-N 335.323 1.869 30 40 EDEB N#Cc1cccc(OCCN2CCCC[C@H]2C(=O)N2CCOCC2)c1 66892113 BJFXXRGZDZJAKZ-SFHVURJKSA-N 343.427 1.650 30 40 EDEB CC1(C)CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC[S@]1=O 97054123 XKAOSORFJLVVIM-FQEVSTJZSA-N 346.861 1.743 30 40 EDEB CC(C)N1C(=O)C[C@H](Nc2nc(C(F)(F)F)ccc2C#N)C1=O 95407039 YRZQGZYGSBZIHY-VIFPVBQESA-N 326.278 1.920 30 40 EDEB N#Cc1ccc([C@H](C(N)=O)N2CCCC[C@@H]2CN2CCOCC2)cc1 95430723 NJYPDVIVEGWJJI-QZTJIDSGSA-N 342.443 1.271 30 40 EDEB C=CCN1CCOC[C@]2(C1)CN(Cc1ccc(OC)cc1)CCO2 96049794 MDYXREDQPJRPHY-IBGZPJMESA-N 332.444 1.784 30 40 EDEB CCNC(=O)CN1CCN(C(=O)C(C)(C)c2cccc(C#N)c2)CC1 96430565 NBZWBDFSCQWAKQ-UHFFFAOYSA-N 342.443 1.116 30 40 EDEB C=CCNC(=O)N1CC[C@@](C)(O)[C@@H](NC(C)=O)[C@@H]1c1ccccc1 604382419 RPGIVODCEKMHEE-XYJFISCASA-N 331.416 1.585 30 40 EDEB biogenic,in-vitro CC1(C)OB(c2cnn(S(=O)(=O)C3CCCCC3)c2)OC1(C)C 601014302 HKQDCGPYUFAUGJ-UHFFFAOYSA-N 340.254 1.693 30 40 EDEB C[C@@H]1[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)[C@@]1(C(=O)O)C2 596038425 JFYZJJGHLPVTGR-YACGNSKGSA-N 340.788 1.695 30 40 EDEB Cn1c(=O)n(C)c2cc(/C=N/NS(=O)(=O)c3ccccc3)ccc21 204944 NXJOCXFDZLUHME-GZTJUZNOSA-N 344.396 1.189 30 40 EDEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCC(N)=O)cc1 15145191 ZENFFZPNKPHVNV-KEBDBYFISA-N 336.351 1.451 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)COCc2ccccc2)C1 225802809 WHXOMJQFDDWNAP-OAHLLOKOSA-N 338.367 1.545 30 40 EDEB N#Cc1c(F)cccc1N1CCN(S(=O)(=O)N2CCCC2)CC1 40497822 RFTUIJARVKTXMV-UHFFFAOYSA-N 338.408 1.160 30 40 EDEB CS(=O)(=O)N1CCC(C(=O)OCc2cc(C#N)ccc2F)CC1 9987418 GQJJQQHNSZEMAA-UHFFFAOYSA-N 340.376 1.412 30 40 EDEB C[C@H](C1CC1)N(C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)C1CC1 53797720 SASLZDADTZBFMS-LLVKDONJSA-N 342.399 1.006 30 40 EDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cccc(O)c1)N2 102971329 YRRXVBYEXUXXHD-FMIVXFBMSA-N 327.340 1.312 30 40 EDEB COc1ccnc(N2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)n1 54389352 YFROBJPIBZTYFL-UHFFFAOYSA-N 340.343 1.592 30 40 EDEB C=CCO[C@@H](C)C(=O)Nc1ccccc1OCCN1CCN(C)CC1 69847658 YJGNNGIWAAKAOL-INIZCTEOSA-N 347.459 1.842 30 40 EDEB CCOc1cccc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)c1OC 6584011 WYJXZZOFINKUHU-YBFXNURJSA-N 339.351 1.979 30 40 EDEB C[C@H](NCc1cn(C)nc1-c1ccc(C#N)cc1)[C@H]1CN(C)CCO1 97232487 GLHKRLDTLSLWHX-KBXCAEBGSA-N 339.443 1.767 30 40 EDEB C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)c1ccco1)C2 96229632 VQTQTQJAPZJMMB-SFHVURJKSA-N 331.416 1.603 30 40 EDEB O=C(O)CCCO/N=C1\C(=O)Nc2cc3c(cc21)OC(F)(F)O3 42750263 LVGMDWLWROISFI-UHFFFAOYSA-N 328.227 1.546 30 40 EDEB N#CCCN(Cc1ccco1)C(=O)CN1CCc2cncnc2C1 69489522 GFWYBTHGFJNOQA-UHFFFAOYSA-N 325.372 1.370 30 40 EDEB CCOC(=O)/C(=C\Nc1ccsc1C(N)=O)C(=O)C(F)(F)F 100038294 IGNVHBCXMBWQPM-WAYWQWQTSA-N 336.291 1.837 30 40 EDEB O=C1C=C([C@H]2C(=O)c3ccccc3C(=O)[C@@H]2O)c2ccccc2C1=O 5604691 AUHCWHZLBNAJIG-OXJNMPFZSA-N 332.311 1.892 30 40 EDEB C[N+]1(C[C@@H]2CN(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)O2)CCCCC1 1684404 YTIZWEPUEYDIFT-WFSQQTBHSA-N 337.356 1.973 30 40 EDEB Cc1cnc(C(=O)N2CCC(COc3cc(C#N)ccn3)CC2)cn1 1775996171 YNIWBOZLRYTAFR-UHFFFAOYSA-N 337.383 1.983 30 40 EDEB Cc1cccn2c(=O)c3cc(C#N)c(=N)n(Cc4ccncc4)c3nc12 351901 TVSCWCVAKUQCKU-UHFFFAOYSA-N 342.362 1.752 30 40 EDEB aggregator C=CCN1C(=O)/C(=C\Nc2ccc(NC(C)=O)cc2)C(=O)N=C1S 103103502 FHALWRAQBUIROU-LCYFTJDESA-N 344.396 1.781 30 40 EDEB C[C@H]1CN(CC(=O)N(C)CCC#N)CCN1C[C@H](O)c1ccccc1 69849478 COJCHSUQNLUGST-WMZOPIPTSA-N 344.459 1.098 30 40 EDEB N#Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1 14077265 LTINWTAFKLCXEI-UHFFFAOYSA-N 340.368 1.854 30 40 EDEB C=C(C)Cn1c(N/N=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4517943 SNOGSRNNZPYVIP-GIJQJNRQSA-N 338.371 1.445 30 40 EDEB COc1ccc(CN(C)C(=O)CN2CCCC[C@@H]2/C(N)=N/O)cc1 96012762 KGMYGMLAKOJSKD-OAHLLOKOSA-N 334.420 1.255 30 40 EDEB C=CCNC(=O)CN1CCN(c2ccnc(-c3ccccc3)n2)CC1 68428493 VUIKRDVVMXORAP-UHFFFAOYSA-N 337.427 1.568 30 40 EDEB CCOC(CO/N=C(/N)c1ccc(-n2nc(C)cc2C)nc1)OCC 97104220 HJJUHGRPCYZITH-UHFFFAOYSA-N 347.419 1.920 30 40 EDEB Cc1nnc(NC[C@@H]2CC(=O)N(C)[C@H]2c2nccn2C)c(C#N)c1C 567765675 RYMKGSRIBPGWNQ-SWLSCSKDSA-N 339.403 1.330 30 40 EDEB CC(C)(C)NC(=O)CN1CCCN(C(=O)C#Cc2ccccc2)CC1 81116906 OIIZDMXZNWVFRB-UHFFFAOYSA-N 341.455 1.487 30 40 EDEB COc1ccc([C@H](C/N=C(/N)N(C)C2CC2)N2CCOCC2)cc1 195559273 GKDUNKCZEBTAEI-KRWDZBQOSA-N 332.448 1.477 30 40 EDEB CN(c1cccc(C#N)c1)[C@H]1CCN(C(=O)[C@]2(C)CCC(=O)NC2)C1 585126270 UTRNOILERMDLAF-QFBILLFUSA-N 340.427 1.512 30 40 EDEB CNc1cc(N2CCC[C@@H]2CNCc2cc(C#N)n(C)c2C)ncn1 105904840 IYHJXTFIUGCDKG-OAHLLOKOSA-N 339.447 1.796 30 40 EDEB COc1ccc(-c2nn(CCC(=O)O)cc2/C=N/NC(N)=S)cc1 3308165 WXJPYRRKVHGYPT-CAOOACKPSA-N 347.400 1.201 30 40 EDEB Cn1c(CN2CCOCC2)nnc1SCc1ccccc1C#N 19798970 OOEPRGSXGJXUPK-UHFFFAOYSA-N 329.429 1.811 30 40 EDEB COCCN1CC[C@]2(CN(C(=O)C3(C#N)CCCC3)C[C@H]2C)C1=O 1614934567 RBORVDNJAROYAZ-RDTXWAMCSA-N 333.432 1.414 30 40 EDEB Cc1cccc(CC(=O)NCC#CCOc2ccccc2C(N)=O)c1 85558788 CVBCYPKCXWENEX-UHFFFAOYSA-N 336.391 1.835 30 40 EDEB COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O 860928 AMKDOVUZGHLDNW-WBMJQRKESA-N 347.367 1.864 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(C)no2)cc1 32868715 NRYFUTWEWRMYMD-UHFFFAOYSA-N 334.353 1.252 30 40 EDEB C=CCNc1nnc(S[C@@H](C)c2nc(N)nc(N(C)C)n2)s1 24915112 SERFCURNXHJWFY-ZETCQYMHSA-N 338.466 1.823 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)c2ccccc2CS1(=O)=O 58294958 PCQMJWNOUVMENW-INIZCTEOSA-N 349.412 1.027 30 40 EDEB Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N1C[C@@H](C)C[C@@H](C)C1 44943885 YBLRYCFQLMFDJF-PHIMTYICSA-N 327.388 1.662 30 40 EDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1/N=C/c1ccc(O)c(O)c1 13718966 BCGQEYJXEPBTJB-DNTJNYDQSA-N 349.350 1.520 30 40 EDEB Cn1cccc1/C=C1\C(=O)c2ccccc2S(=O)(=O)N1CCO 13729873 BYDLIGRZMWGHGO-SDNWHVSQSA-N 332.381 1.246 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cn2)c1 14683601 QCMPZCFOYXEFSQ-UHFFFAOYSA-N 329.381 1.554 30 40 EDEB N#CCc1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCOCC2)c1 71900223 DVZXVOHUTHYPKN-INIZCTEOSA-N 327.384 1.216 30 40 EDEB Cc1cc(C)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(=O)c1C#N 409412100 REWFBZPWRDNKGU-UHFFFAOYSA-N 326.312 1.884 30 40 EDEB Cc1cc(N2C[C@H]3CN(c4ncccc4C#N)C[C@@H]3C2)n2nccc2n1 2086865318 JVYHFPXQNPGXCJ-HOTGVXAUSA-N 345.410 1.877 30 40 EDEB CC(C)(C)OC(=O)NCCCCCNC(=O)ON1C(=O)CCC1=O 100991041 VJIDVSGVLZWQRS-UHFFFAOYSA-N 343.380 1.472 30 40 EDEB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)Nc2ccc(C#N)cc2)C1 47333808 GCYXQXUTXJLZKR-ZDUSSCGKSA-N 336.417 1.351 30 40 EDEB CCN1C[C@H](C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CC1=O 69518956 HRZYIOSYDKFIMK-CQSZACIVSA-N 344.390 1.214 30 40 EDEB C#CCOc1ccc(CCNCc2ccc(OCC(N)=O)cc2)cc1 69703511 WZCBIVFNTCBPHY-UHFFFAOYSA-N 338.407 1.895 30 40 EDEB CC(=O)Nc1ccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1 4351520 IQPDIAZSTOJVFQ-MEBUONCMSA-N 348.384 1.431 30 40 EDEB C=CCN(CC=C)C(=O)CO/N=C/C(=O)Nc1ccc([N+](=O)[O-])cc1 6312858 JBFZUFIIFVBDLI-GZTJUZNOSA-N 346.343 1.736 30 40 EDEB CCc1nn(C)cc1CN[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N 97049758 FWQBQLHODHGCQX-DOMZBBRYSA-N 333.436 1.831 30 40 EDEB C[C@@H](C(N)=O)N1CCN(c2ccc(C(F)(F)F)c(C#N)c2)CC1 97145050 RRMQRUZATNRUIE-JTQLQIEISA-N 326.322 1.573 30 40 EDEB CC[C@H]1CN(CC(=O)Nc2sccc2C#N)CCN1C[C@@H](C)O 84736453 DIIWSCVLPLYXAJ-OCCSQVGLSA-N 336.461 1.335 30 40 EDEB COc1ccccc1/C(N)=N/O[C@H]1CCN(C2CCOCC2)C1=O 75092279 YJVKFUKVJPXZMB-HNNXBMFYSA-N 333.388 1.112 30 40 EDEB CN/C(=N\C[C@@H]1CCN(c2cc(OC)cc(OC)c2)C1)NC1CC1 89099238 HICFTNAZEVWJDT-ZDUSSCGKSA-N 332.448 1.858 30 40 EDEB CN(C)C(=O)N1CCO[C@]2(CCCN(c3cccc(C#N)n3)C2)C1 96226438 ZQUYYSIZHDWHTC-KRWDZBQOSA-N 329.404 1.306 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1cnn(-c2cccc(Br)c2)c1 101001191 BKBPFGLUHYVNID-GFCCVEGCSA-N 347.172 1.703 30 40 EDEB CCOc1cc(/C=N/n2nnnc2N)cc(Br)c1OC 5336075 YSZJEFMHKAEFBV-MKMNVTDBSA-N 341.169 1.307 30 40 EDEB N#Cc1ccnc(N2CCC[C@H](C(=O)N3CCC(F)(F)CC3)C2)n1 2298034805 XVJDNCHPUOMKHK-LBPRGKRZSA-N 335.358 1.822 30 40 EDEB Cn1ncc2c(N3CCN(C(=O)c4cccc(C#N)c4)CC3)ncnc21 23461442 HNGRGHRLYYVSOJ-UHFFFAOYSA-N 347.382 1.197 30 40 EDEB Cn1c(Nc2ccc(N3CCCCC3)nc2)c(C#N)c(=O)n(C)c1=O 44895954 KZDUIQUFOFDZFO-UHFFFAOYSA-N 340.387 1.085 30 40 EDEB Cc1cc(N2CCN(c3ccc(C#N)cc3F)CC2)n2ncnc2n1 58317011 PSZCTLWBXVLQDP-UHFFFAOYSA-N 337.362 1.770 30 40 EDEB COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCO)cc1OC 3984466 OBNOKSXNVHPTQN-HNNXBMFYSA-N 335.356 1.371 30 40 EDEB biogenic CC[S@](=O)c1ccccc1C(=O)OCC(=O)NC1(C#N)CCCC1 5219217 DAXVYANUCSJWBO-XMMPIXPASA-N 348.424 1.923 30 40 EDEB CNC(=S)N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1 4510960 TVLIYKPFPUGWBK-GZTJUZNOSA-N 349.437 1.882 30 40 EDEB O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)c1c([nH]c(=O)[nH]c1=O)N2 5600138 KORQSPLHJRLHPN-GFCCVEGCSA-N 325.324 1.333 30 40 EDEB N#Cc1ccc(N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)nc1 96004985 RSOWSBJBJKUKKP-OAHLLOKOSA-N 334.445 1.784 30 40 EDEB C#CCOc1c(Cl)cc(Cl)cc1C=C1C(=O)NC(=O)NC1=O 409048111 RNGVQFNWNVHVNC-UHFFFAOYSA-N 339.134 1.755 30 40 EDEB Cc1cc(C)n(C[C@H](C)NC(=O)C#Cc2ccc3c(c2)OCO3)n1 95416717 JPHLAGUSYWKPTR-ZDUSSCGKSA-N 325.368 1.785 30 40 EDEB N#Cc1c[nH]c(C(=O)N2C[C@H]3[C@@H](C2)OCCN3Cc2ccccc2)c1 89834987 NAZXMYHUZILOPY-ZWKOTPCHSA-N 336.395 1.612 30 40 EDEB C=CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])c(C)c2)C(=O)NC1=S 32193790 OZSSJMBDUSNKSB-FLIBITNWSA-N 331.353 1.716 30 40 EDEB N#CCCOCC(COCCC#N)(COCCC#N)COCCC#N 4900900 KSXHZOTTWSNEHY-UHFFFAOYSA-N 348.403 1.694 30 40 EDEB COc1ccccc1/C=N/NC(=N)c1nc2ccccc2[n+]([O-])c1N 35183070 UXIKTOLANGWSLQ-KEBDBYFISA-N 336.355 1.408 30 40 EDEB COc1ccc(/C(O)=N/S(=O)(=O)N2CCc3ccccc32)cn1 78556633 VKJKSTRVPMEVCT-UHFFFAOYSA-N 333.369 1.702 30 40 EDEB C=CC[C@H](CO)NS(=O)(=O)c1cc(C)cc(Br)c1 187858011 OFQJYGAMCACDSI-LLVKDONJSA-N 334.235 1.973 30 40 EDEB CN/C(=N/Cc1cc2sccc2s1)NCCN1CCOCC1 195539487 VZPQXVGVYUUJDH-UHFFFAOYSA-N 338.502 1.960 30 40 EDEB C=CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1)C1=C(COC1=O)N2 4495999 JMQZRWXIJRGCTL-GFCCVEGCSA-N 337.335 1.091 30 40 EDEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCO[C@@H](C)C1 40511020 TTWHIHFMYFKNMI-NSHDSACASA-N 327.388 1.398 30 40 EDEB O=C1NC(=O)C(=CN=C(Nc2ccccc2)Nc2ccccc2)C(=O)N1 6616001 IESRJPFDTKAYIT-UHFFFAOYSA-N 349.350 1.817 30 40 EDEB Cn1cc(O[C@@H]2CN(C(=O)c3cc(C#N)ccc3Cl)C[C@H]2O)cn1 600159717 WOUFUWPMUNDTJQ-HUUCEWRRSA-N 346.774 1.209 30 40 EDEB C=CCN1C(=O)[C@H]2[C@H](C(C)C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 101232405 LNSZCHNPWZTODN-QZNHQWIBSA-N 339.395 1.249 30 40 EDEB C=CCOc1ccc(Cl)c(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)n1 58390966 YRTYROVGEJTPJI-AWEZNQCLSA-N 344.820 1.607 30 40 EDEB N#Cc1ncn(CC(=O)NCc2ccccc2OC(F)(F)F)n1 12813401 CQJMSYMISHZCOU-UHFFFAOYSA-N 325.250 1.365 30 40 EDEB Cc1csc(N2CCN(CC(=O)N(C)C(C)(C)C#N)C[C@@H]2C)n1 72279626 XDCGKUADWCMZKP-ZDUSSCGKSA-N 335.477 1.723 30 40 EDEB C#CCNC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccccc1 97134136 BZPGLTCHYSAHKT-PVAVHDDUSA-N 346.452 1.758 30 40 EDEB Cn1nnc2cc(C(=O)N(CCC#N)CCC(F)(F)F)cnc21 97374949 DISRITUUIPJNCA-UHFFFAOYSA-N 326.282 1.672 30 40 EDEB C#CCN1CCN(C(=O)CN2CCC(OC3CCCCC3)CC2)CC1 95963683 IVRKQLJKPIADIH-UHFFFAOYSA-N 347.503 1.578 30 40 EDEB C#CC[C@@H](CC(F)(F)F)NC(=O)CN1C(=O)COc2ccccc21 521394801 SITCBVVAGOVOGV-NSHDSACASA-N 340.301 1.873 30 40 EDEB CCN1CCN(Cc2ccccc2C/N=C(/N)N(C)C2CC2)CC1 225574305 ZKEUSJZUIKMEGG-UHFFFAOYSA-N 329.492 1.733 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)NC[C@H]2CCOC2)CC1 47067591 KVAVHZWKASYJDW-GFCCVEGCSA-N 345.403 1.292 30 40 EDEB N#Cc1ccc(N2C[C@@H]3CCN(C(=O)c4ncccc4F)[C@H]3C2)nc1 1889122692 QWOITYZEJQISSY-ZFWWWQNUSA-N 337.358 1.838 30 40 EDEB CC(=O)c1c(O)c(C)c(O)c2c1CC1=CC(=O)[C@@H](C(C)=O)C(=O)[C@@]12C 584578228 GLBOFXRZEWLFRT-KUHUBIRLSA-N 342.347 1.706 30 40 EDEB Cc1nn(CN2CCN(c3cc(C#N)ccn3)CC2)c(=S)n1C 25529075 VYZNESQNJJUHFQ-UHFFFAOYSA-N 329.433 1.306 30 40 EDEB Cc1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)n(CCC#N)n1 58223223 MZAOGGVKSHBZSH-UHFFFAOYSA-N 332.385 1.761 30 40 EDEB C[C@@](C#N)(NC(=O)Cn1cc(Br)c([N+](=O)[O-])n1)C1CC1 48628829 LKNQKJJCYPJVAR-NSHDSACASA-N 342.153 1.362 30 40 EDEB Cc1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1 5091825 LAPWLJOIMNTHAB-UHFFFAOYSA-N 332.363 1.948 30 40 EDEB O=c1[nH]ncc(N/N=C/c2cccc([N+](=O)[O-])c2)c1Br 6382855 FAPHYSFAQCDFPI-WLRTZDKTSA-N 338.121 1.887 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1C 5342275 CKWFFHUWFZRSPQ-PJHBIWMESA-N 338.454 1.925 30 40 EDEB Cn1cc([C@H]2C[C@H]2C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 71841453 VGVVQXWQZGJALN-HZPDHXFCSA-N 336.399 1.139 30 40 EDEB C/N=C(/NCc1nncn1C)NCC1(c2ccccc2)CCCC1 79349721 YOYUIXJRUNYZBP-UHFFFAOYSA-N 326.448 1.992 30 40 EDEB CS(=O)(=O)N1CCC(C(=O)Nc2ccc(C3(C#N)CC3)cc2)CC1 226075975 WZELDUFFEFZBGO-UHFFFAOYSA-N 347.440 1.852 30 40 EDEB C=C(C)CN1CCC(NC(=O)NCC[S@](=O)C(C)(C)C)CC1 96408885 QTOJPTOFSRLXDA-JOCHJYFZSA-N 329.510 1.873 30 40 EDEB N#Cc1ccc(N2CC[C@H](N3CCN(c4cnccn4)CC3)C2=O)cc1 43783556 VXFAYDYLFJYAKR-KRWDZBQOSA-N 348.410 1.276 30 40 EDEB N#Cc1ccccc1OCCSc1nnc(C2CC2)n1CC(N)=O 58438445 OEQXUSBEFZVDPM-UHFFFAOYSA-N 343.412 1.684 30 40 EDEB COC(=O)/C(=N/NC1=C(C)[C@@H](C)[C@@H](c2ccccc2)C1=O)C(C)=O 1554503476 LPENBMIDOZQTRC-POMUHZQGSA-N 328.368 1.971 30 40 EDEB CC(=O)Nc1ccc(CNS(=O)(=O)c2ccc(C#N)cc2)cc1 25374294 SYEYVUBREAHMPP-UHFFFAOYSA-N 329.381 1.995 30 40 EDEB C=CCN1CCO[C@@H]2CN(C(=O)Cn3cc(Cl)cn3)CC[C@@H]2C1 1565548445 BZSXNRAXBSRTMA-UKRRQHHQSA-N 338.839 1.272 30 40 EDEB C#CCNC(=O)c1ccccc1NS(=O)(=O)c1ccccc1F 40146664 SBBQBIZCMMQROP-UHFFFAOYSA-N 332.356 1.990 30 40 EDEB C[C@H](C(=O)NC(C)(C)C)N1CCN(c2oc(C3CC3)nc2C#N)CC1 29249251 MDGVFGUNSFVPTD-GFCCVEGCSA-N 345.447 1.849 30 40 EDEB CC(C)(CNC[C@H](O)COc1ccc(CC#N)cc1)N1CCOCC1 22786582 GKFOZSJAXBCMQG-KRWDZBQOSA-N 347.459 1.193 30 40 EDEB COC(=O)[C@H](C)CN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1 58290777 APVVZTDDOGRCOV-SECBINFHSA-N 330.793 1.641 30 40 EDEB N#Cc1nc(NC(=O)[C@H]2COc3ccc(Cl)cc3C2)[nH]c1C#N 45579928 GJEWRTNIDSTQPE-SECBINFHSA-N 327.731 1.996 30 40 EDEB C#CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12903516 HEEGWYKBHYAGSC-UHFFFAOYSA-N 340.832 1.878 30 40 EDEB C[C@H]1C[C@H](C)CN(CCNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1 69444203 NLRGBQPVIRMTTF-STQMWFEESA-N 346.406 1.730 30 40 EDEB COc1ccc([C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)cc1 8935601 JTUPEJXGMFJQGW-HNNXBMFYSA-N 340.383 1.306 30 40 EDEB COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(C#N)cc1Br 185509217 SQVYDKUFZVDQSB-YPMHNXCESA-N 339.189 1.429 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NC[C@@](O)(c1ccccc1)C1CC1 70968512 QIDIEYKNVQXMEF-HXUWFJFHSA-N 349.390 1.911 30 40 EDEB CN(C)c1ccc(O[C@@H]2CCN(C(=O)c3cccc(C#N)c3)C2)nn1 225446394 PZFMKBSQFQVJIM-OAHLLOKOSA-N 337.383 1.708 30 40 EDEB Cc1nc(C#N)c(N2CCC(C(=O)N3C[C@H](F)C[C@H]3CO)CC2)o1 330095792 WFHRUFZBTRGBQK-OLZOCXBDSA-N 336.367 1.002 30 40 EDEB C#CC[C@H](NC(=O)Cc1csc(-c2ccccn2)n1)C(=O)OC 585087066 QNEALNPGIFULIR-ZDUSSCGKSA-N 329.381 1.429 30 40 EDEB C#C[C@H](NC(=O)Cc1nnc(-c2ccccc2OC)o1)[C@@H]1CCCO1 585117864 BFRYKXVVMUJDDJ-ZFWWWQNUSA-N 341.367 1.585 30 40 EDEB C[C@@H](O)CCCc1cn([C@H]2CCN(c3ccc(C#N)cc3)C2=O)nn1 603194714 VAAKNQWMMXHZJF-DYVFJYSZSA-N 339.399 1.831 30 40 EDEB Cc1cc(C)n(CC(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)n1 47010177 QTDAVRBKFSCNKV-UHFFFAOYSA-N 339.443 1.962 30 40 EDEB N#Cc1ccsc1NC(=O)CCN1CCO[C@H](Cn2cccn2)C1 69376665 BMSDXRUHXWFQPX-AWEZNQCLSA-N 345.428 1.546 30 40 EDEB N/C(=N/CCCS(=O)(=O)c1ccccc1)N1CCSCC1 71847261 JHXIYRKVLUZHMP-UHFFFAOYSA-N 327.475 1.214 30 40 EDEB N#Cc1ccc(CN2CCC[C@H](NS(=O)(=O)C3CC3)C2)c(F)c1 1889125199 SMOAAWXQPRNTIR-AWEZNQCLSA-N 337.420 1.744 30 40 EDEB N#Cc1cccc(N2CC(n3nc(-c4ccncc4)ccc3=O)C2)n1 1775975927 QOJJWRVIKMFRSC-UHFFFAOYSA-N 330.351 1.633 30 40 EDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1O 100201456 FPTBVGCSCOBTBZ-XSIPMKQZSA-N 338.363 1.788 30 40 EDEB CCOC(=O)CN(CC(F)(F)F)C(=O)COc1ccc(C#N)cc1 57994295 DGPGUKSXABQKCN-UHFFFAOYSA-N 344.289 1.891 30 40 EDEB Cc1cc(CN2CCN(C(=O)NCc3cccc(C#N)c3)CC2)on1 44968975 GCILXMLXCWWGSY-UHFFFAOYSA-N 339.399 1.882 30 40 EDEB CC1(C)NC(=O)N(Cc2ccc(CN/C(N)=N/C3CC3)cc2)C1=O 58405069 WOURETDKNDQEDC-UHFFFAOYSA-N 329.404 1.084 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NCC(C)(C)N1CCOCC1 36733073 DAOUZGXATFQBCT-AWEZNQCLSA-N 331.416 1.553 30 40 EDEB N#Cc1ccc(N2CCC[C@H](S(=O)(=O)Nc3ccccc3)C2)nn1 96004975 YLSPTUIMVWTIPL-HNNXBMFYSA-N 343.412 1.759 30 40 EDEB CC(C)(C#N)C(=O)N1CCC[C@@H](S(=O)(=O)Nc2ccccc2)C1 96005000 BSCRCLDOZBICKJ-CQSZACIVSA-N 335.429 1.969 30 40 EDEB Cn1cc([C@@H]2C[C@H]2/C(O)=N/S(=O)(=O)C[C@@H]2CCCCO2)cn1 78556617 KNSZKHYLYIRJTQ-RWMBFGLXSA-N 327.406 1.379 30 40 EDEB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225803090 YUIXXGQILWXROF-ZDUSSCGKSA-N 340.387 1.301 30 40 EDEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)Cc1ccc2c(c1)OCO2 96042062 XQHCKSRXPSAAKT-URLQWDBASA-N 345.395 1.919 30 40 EDEB CO[C@@H]1C[C@@H](c2nnc3cnccn23)N(Cc2cc(C#N)n(C)c2)C1 583617638 UTEPPKAXLPBTDN-CABCVRRESA-N 337.387 1.296 30 40 EDEB CN(C)C(=O)CN/C(=N/C1CCCCC1)N1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 253369522 DRGPCOBGAMIPNP-MWDXBVQZSA-N 348.491 1.462 30 40 EDEB C[C@@H](O)CCc1cn([C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)nn1 603238428 LTRCIQHNGRCSNF-CXAGYDPISA-N 339.399 1.831 30 40 EDEB N#Cc1ccnc(N2CCN(c3cc(-n4cccn4)ncn3)CC2)c1 1888870095 QJPCWWXPINHHTI-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB C#Cc1cccc(NC(=O)C(=O)N2CCC(N3CCCC3=O)CC2)c1 75584521 XHRRJWBKYZAYQM-UHFFFAOYSA-N 339.395 1.220 30 40 EDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309798 RREDZGKKYHEPHL-SKMNJRTFSA-N 342.486 1.682 30 40 EDEB COC[C@H](C)/N=C1/NC(=O)[C@@H](CC(=O)NCCc2ccccc2)S1 21861812 PKTRPBVZBTZZDO-GXTWGEPZSA-N 349.456 1.358 30 40 EDEB CCN(CC)S(=O)(=O)N1CCN(Cc2ccccc2C#N)CC1 24243988 WAMUCMCWMUMGJN-UHFFFAOYSA-N 336.461 1.262 30 40 EDEB N#CCCn1ccc(NC(=O)[C@H]2CN(Cc3ccccc3)CCO2)n1 78116028 KVDBZTJGRATSQM-MRXNPFEDSA-N 339.399 1.636 30 40 EDEB N#CCn1c(CN2CCC[C@H]2Cn2cncn2)nc2ccccc2c1=O 69484693 RJCIGYLGJGMMEG-AWEZNQCLSA-N 349.398 1.176 30 40 EDEB CCc1nnc2n1CCN(C(=O)[C@@H](C)Oc1ccccc1C#N)C2 69774295 XLTBHIMQSAKLCY-GFCCVEGCSA-N 325.372 1.522 30 40 EDEB N#Cc1ccc(OCCNC(=O)Cn2c(=O)[nH]c3ccccc32)cc1 72297568 XBGZOVWPOYIMCI-UHFFFAOYSA-N 336.351 1.396 30 40 EDEB N#Cc1cccc(Cl)c1N1CCN(C(=O)c2cnccn2)CC1 95403152 SGJAQCCEQFSLFA-UHFFFAOYSA-N 327.775 1.964 30 40 EDEB C/N=C(/NCc1noc(C)n1)N[C@@H]1CCCN(c2cccc(F)c2)C1 88960410 FRKVHMBPBDYBMO-CQSZACIVSA-N 346.410 1.851 30 40 EDEB C#CC[C@H](CC)NC(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1 87124006 ZLHSVSDXZCVYSZ-CVEARBPZSA-N 334.464 1.126 30 40 EDEB C#C[C@H]1COCCN1C(=O)[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1 583651014 FGEIUMZRKQDBOK-RYUDHWBXSA-N 334.322 1.178 30 40 EDEB Cc1cccc(CN(C)C(=O)CCn2cc(C#N)c(O)nc2=O)c1C 602151684 AXHCIMSBKYSJPI-UHFFFAOYSA-N 340.383 1.486 30 40 EDEB CC1(C)C[C@]1(C#N)NC(=O)CN1CC[C@@H](c2ccccc2)NC1=O 597672112 SGKXDSPGRZAGBY-KBXCAEBGSA-N 326.400 1.951 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(N2CCNC(=O)C2)nc1 29621493 BIDJUVFFTKALRJ-UHFFFAOYSA-N 338.327 1.541 30 40 EDEB C=CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 8316816 ASFAHQKMYZHZJQ-UHFFFAOYSA-N 344.820 1.277 30 40 EDEB CC/N=C(/NCc1cccc(COC)c1)N1CCN(C(C)=O)CC1 75583195 NPFYHVZCHDQQIM-UHFFFAOYSA-N 332.448 1.463 30 40 EDEB C[C@H](NC(=O)C1=NN(c2ccccc2)C(=O)CN1)c1ccc(C#N)cc1 26132789 UNVXNDKRXLDHLI-ZDUSSCGKSA-N 347.378 1.685 30 40 EDEB C[C@H](C(=O)Nc1sccc1C#N)N1CCN(C(=O)C2CC2)CC1 14242892 CAXXJVGMSHDUND-LLVKDONJSA-N 332.429 1.501 30 40 EDEB N#Cc1ccc(OCCN2CCCC[C@@H]2C(=O)N2CCOCC2)cc1 66893659 KNDONNMFOSYZRL-GOSISDBHSA-N 343.427 1.650 30 40 EDEB CC(=O)N(Cc1noc(C)n1)[C@H]1CCN(Cc2ccccc2C#N)C1 84281268 CPWHXQNFFMINIY-KRWDZBQOSA-N 339.399 1.873 30 40 EDEB CC(=O)N1CCCN([C@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2C)CC1 84714476 QNYXDBVWWKYKCX-JXFKEZNVSA-N 340.471 1.933 30 40 EDEB CCC/N=C(/NCc1ccnc(N2CCOCC2)c1)N1CCCC1 95405076 DWGUOVQRTQEHEC-UHFFFAOYSA-N 331.464 1.870 30 40 EDEB N/C(=N/C[C@H](c1ccc(Cl)cc1)n1cccn1)N1CCOCC1 81524971 FISVWVJIOWVHPH-OAHLLOKOSA-N 333.823 1.773 30 40 EDEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccc([S@](C)=O)c(F)c1 154697578 KYIIAEGOQBFZRG-JOCHJYFZSA-N 326.393 1.926 30 40 EDEB CSc1ncc(C#N)c(N2CCC[C@@H](C(=O)N3CCOCC3)C2)n1 1889108500 WCRMKVFHCJSQLG-GFCCVEGCSA-N 347.444 1.145 30 40 EDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)c(OC)c1 891631 KUUSLFGMUUQWRJ-OAHLLOKOSA-N 349.339 1.161 30 40 EDEB N#Cc1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CCOCC2)cc1 32927922 VBFCQYICQOJRLX-HNNXBMFYSA-N 328.372 1.413 30 40 EDEB C=CCNCc1cc(Br)c(OCC(N)=O)c(OCC)c1 8253716 LEYRKPUDBSCTPR-UHFFFAOYSA-N 343.221 1.988 30 40 EDEB C=C(Br)CN1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 105915112 ZHQMZPVSQCKJTR-OAHLLOKOSA-N 346.313 1.622 30 40 EDEB C#CCN(Cc1ccc(C)cc1)C(=O)NCCC(=O)N1CCOCC1 58249170 BFCXQNZYHPDNFU-UHFFFAOYSA-N 343.427 1.389 30 40 EDEB COc1ccc([C@@H](c2c(C)nn(C(N)=S)c2O)C(C#N)C#N)cc1 13132704 JSRYEPORTZKFET-CQSZACIVSA-N 341.396 1.793 30 40 EDEB C=C(C)Cn1c(N2C[C@@H](C)C[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 13539904 CBURMPMZEBWWIK-BETUJISGSA-N 345.447 1.492 30 40 EDEB COc1ccc(CN2C[C@H](C(=O)N(C)C3(C#N)CCC3)CC2=O)cc1 69417204 VJUQMRZVRUXKPE-OAHLLOKOSA-N 341.411 1.948 30 40 EDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 5516051 SVQSNYGTNLQSJG-VVMFYBRISA-N 342.417 1.837 30 40 EDEB COCCNC(=O)C[C@H]1S/C(=N/N=C/c2ccc(C)cc2)NC1=O 6840325 FWKZIGWCYKXLAP-HVOBPNNYSA-N 348.428 1.069 30 40 EDEB CN(C)C[C@H](O)Cn1cc(Nc2ccc([N+](=O)[O-])cc2C#N)cn1 69744964 ZLLGUUFDCUIVTE-AWEZNQCLSA-N 330.348 1.329 30 40 EDEB CNS(=O)(=O)CC(=O)N[C@@H](C#N)c1cccc(Cl)c1Cl 83088730 PMILMKKSDCNOKB-VIFPVBQESA-N 336.200 1.223 30 40 EDEB N#CCCn1ncc2c(NC[C@H]3COc4ccccc4O3)ncnc21 97199657 YWWNORAWVMUQGH-LBPRGKRZSA-N 336.355 1.992 30 40 EDEB CC(C)[C@H]1CN(CC(F)(F)F)CCN1CC(=O)N(C)CCC#N 95468497 LQYCDBATWXOGTR-CYBMUJFWSA-N 334.386 1.563 30 40 EDEB O=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1C=Nc1ccncc1 408528848 XAPPSZRZQHVRJR-NSHDSACASA-N 326.287 1.822 30 40 EDEB C=C(C)CN1CCN(C(=O)COc2ccc3nsnc3c2)CC1 36741140 OMZSCHTUNKQWNG-UHFFFAOYSA-N 332.429 1.790 30 40 EDEB N#Cc1cc(F)ccc1NC(=O)N1CC[C@H](CN2CCOCC2)C1 97101303 ZCMIWCTZLSHFRH-CYBMUJFWSA-N 332.379 1.883 30 40 EDEB N#Cc1ccc(N2C[C@@H]3CN(c4ncnc5[nH]cnc45)C[C@H]3C2)nc1 1888918111 VIBFSQDIZCMQDH-CHWSQXEVSA-N 332.371 1.192 30 40 EDEB Cc1cc(=O)[nH]c(N/N=C/c2c(Cl)nc3ccccn3c2=O)n1 15634655 WHQXUIOCQHYWFG-FRKPEAEDSA-N 330.735 1.186 30 40 EDEB CCN1CC2(CCN(C(=O)Cc3ccc(C#N)cc3)CC2)CC1=O 2055796118 YDJMWVGOEWRJJO-UHFFFAOYSA-N 325.412 1.962 30 40 EDEB COc1ccccc1CCN/C(N)=N\S(=O)(=O)c1ccccc1 13116705 XTXZDDAFYYHNQU-UHFFFAOYSA-N 333.413 1.531 30 40 EDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(C)ccc3N1[C@H]2C(C)=O 248379386 MRCAHFUVKMSZEB-XSLAGTTESA-N 336.391 1.955 30 40 EDEB CC(=O)/C(=N/Nc1ccc(I)cc1)C(N)=O 358211 DQRWWOHYKZJYDV-ZROIWOOFSA-N 331.113 1.133 30 40 EDEB CCOc1cc(/C=N/n2c(=O)cn[nH]c2=S)cc([N+](=O)[O-])c1O 103736823 VRRJAXVYAXSCHN-LHHJGKSTSA-N 337.317 1.196 30 40 EDEB CN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)S(C)(=O)=O 78416981 QCOSHXQQKLQTPQ-UHFFFAOYSA-N 341.458 1.719 30 40 EDEB CC(C)c1nnc2n1CCN(C(=O)COc1ccc(C#N)cc1)C2 69844820 WGLBVDPFNAVOLU-UHFFFAOYSA-N 325.372 1.694 30 40 EDEB C=CCn1c(=O)c2ccccc2n2c(SCCC(=O)OC)nnc12 7033343 NCCPHIRBFBGSAN-UHFFFAOYSA-N 344.396 1.885 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N1CCC[C@@H](Cn2cncn2)C1 95994992 RNDAAFFCVMEANL-ZDUSSCGKSA-N 331.401 1.251 30 40 EDEB COc1ccnc(CN/C=C2/C(=O)Oc3ccccc3C2=O)c1OC 1547200855 LOBLNOGMGCEPCP-FMIVXFBMSA-N 340.335 1.874 30 40 EDEB C[C@@H]1CN(C(=O)c2cccc3c[nH]nc23)C[C@@H]1N=c1cc[nH]c(C#N)n1 1067180431 CXBCSHJNLQYORH-RISCZKNCSA-N 347.382 1.219 30 40 EDEB N#Cc1ccnc(N2CCN(c3ncnc4c3ncn4C3CC3)CC2)c1 292396980 IPZSVIPSAWIENY-UHFFFAOYSA-N 346.398 1.754 30 40 EDEB C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(Cc1nccn1C)C2 96076960 QKGKVOBNLGVIAP-GOSISDBHSA-N 331.464 1.103 30 40 EDEB O=C([C@H](F)C(F)(F)F)N1CCN(C(=O)[C@H](F)C(F)(F)F)CC1 2742182 NQNIAQROQKFLKJ-WDSKDSINSA-N 342.186 1.458 30 40 EDEB C[C@@](C#N)(NC(=O)CNc1ccccc1N1CCC(O)CC1)C1CC1 55888006 VLPBVCDXLZLXAQ-IBGZPJMESA-N 342.443 1.868 30 40 EDEB C=C(C)C(=O)O[C@@H]1C/C(CO)=C/[C@H](O)C/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]21 104196271 PFYGZFNFCAIMPK-JQKLQCCBSA-N 348.395 1.592 30 40 EDEB N#Cc1ccc(OC[C@@H](O)CN2C(=O)C[C@]3(CCSC3)C2=O)cc1 58226504 ZMQAHXHZBSBKGD-GUYCJALGSA-N 346.408 1.180 30 40 EDEB Cc1cc(N2CCN(c3nnc(C)c(C)c3C#N)CC2)n2ncnc2n1 69173194 FHKSUKBNZQVUBA-UHFFFAOYSA-N 349.402 1.038 30 40 EDEB C=CCc1ccccc1OC[C@@H](O)CN1C(=O)N[C@](C)(C2CC2)C1=O 48234300 UJJMAXBDMYHRRJ-HNAYVOBHSA-N 344.411 1.875 30 40 EDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1ccccc1 3885603 TURXYTSBIONFFH-UHFFFAOYSA-N 333.351 1.420 30 40 EDEB C[C@H](C#N)OC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 7575036 MDHUWOOJUNTYOX-MRVPVSSYSA-N 328.777 1.850 30 40 EDEB C=CC/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1 16138269 WQFLTTYGAULLMB-NSHDSACASA-N 334.357 1.697 30 40 EDEB CS(=O)(=O)NC[C@@H]1CCCN(c2ccc(C#N)c(Cl)c2)C1 95407759 KMUHRGKPFBMJRA-NSHDSACASA-N 327.837 1.977 30 40 EDEB CS(=O)(=O)NC[C@@H]1CCCN(c2c(Cl)cccc2C#N)C1 95407761 HJAKVMACVVEIOS-NSHDSACASA-N 327.837 1.977 30 40 EDEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@@H]1CCCO1 217497483 FHYIOGZMQBKKPL-LBPRGKRZSA-N 340.401 1.440 30 40 EDEB C=CCN1CC[C@@H](Sc2nnnn2Cc2ccc(OC)cc2)C1=O 225570406 IDHSMLAKOYBCST-CQSZACIVSA-N 345.428 1.609 30 40 EDEB COc1ccccc1CCN/C(N)=N\S(=O)(=O)c1ccc(C)cc1 13116701 KXLPHZDJRDBUNM-UHFFFAOYSA-N 347.440 1.839 30 40 EDEB N/C(=N/C[C@@H]1CCCO1)SCC(=O)N1CCc2sccc2C1 29482145 ZXYSOBOSWFDSJJ-LBPRGKRZSA-N 339.486 1.860 30 40 EDEB N#Cc1cc(C#N)c(SCCN2C(=O)c3ccccc3C2=O)nc1N 21424238 WMXFAOBKKBVNCV-UHFFFAOYSA-N 349.375 1.795 30 40 EDEB N#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1ccc(Cn2cncn2)cc1 104055718 WRYNGEVOKVOIDL-OAHLLOKOSA-N 346.350 1.683 30 40 EDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCCc1nnc2ccccn12 11545978 USJDMVVNAQWRBK-CYBMUJFWSA-N 335.367 1.727 30 40 EDEB C=CCN1C(=O)/C(=C/c2cc3c(cc2OC)OCO3)C(=O)NC1=S 408963536 CCMLLZAKFDWUQQ-BJMVGYQFSA-N 346.364 1.237 30 40 EDEB CCN(CC)CC(=O)N1CCN(c2nc3ccccn3c2C#N)CC1 97082466 CKXQOVCNGQYGEI-UHFFFAOYSA-N 340.431 1.196 30 40 EDEB Cc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCOC[C@@H]1C#N 95978719 HXQBNCBGYWBLFE-NSHDSACASA-N 330.310 1.356 30 40 EDEB CCN1CC[C@@H](N/C(=N/C)NCc2cccc(N(C)C)n2)C[C@@H]1C 95974610 BIENHSWVTNWOHW-LSDHHAIUSA-N 332.496 1.685 30 40 EDEB CS(=O)(=O)c1cccc(/C(O)=N/c2nc(-c3ccccn3)n[nH]2)c1 53524315 OTJNMHUISFCVMF-UHFFFAOYSA-N 343.368 1.907 30 40 EDEB N#Cc1ccccc1OCC(=O)NCc1n[nH]c(=S)n1C1CC1 66638182 MICADQSPISZUCO-UHFFFAOYSA-N 329.385 1.842 30 40 EDEB Cn1cccc1/C=N/N1CC(=O)N(c2cccc(Cl)c2)CC1=O 1611033 VREOIEFHVZOFBV-GIJQJNRQSA-N 330.775 1.888 30 40 EDEB CCOC(=O)C(CC/C=N/Nc1ccc(N)cc1N)C(=O)OCC 4235553 SOIDJPDZGJIVMF-DJKKODMXSA-N 336.392 1.771 30 40 EDEB C=C(C)Cn1c(N2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 808471 CJYJOGMVJZKOMV-LBPRGKRZSA-N 331.420 1.246 30 40 EDEB COc1ccc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1OC 9189450 WUCUGRIUQCWWMK-LYGDGENHSA-N 337.357 1.100 30 40 EDEB C#Cc1cccc(N[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 57992026 OLOCOHZXVOKIQK-LBPRGKRZSA-N 343.408 1.754 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)Cn1cccn1 44917550 GJOPKZSPAIEEAB-LLVKDONJSA-N 327.388 1.197 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCC(c2ccnn2CCO)CC1 58310660 NJCGVWKOANNHLK-GOSISDBHSA-N 347.463 1.109 30 40 EDEB CCN(CCC#N)CN1C(=O)C(=O)N(Cc2ccc(OC)cc2)C1=O 64110899 FHTVZWUVVIRAOE-UHFFFAOYSA-N 344.371 1.179 30 40 EDEB C[C@](C#N)(NC(=O)CN1CC[C@H](CNc2ccccn2)C1)C1CC1 65466620 TYNXFJNTPHRDEP-RDTXWAMCSA-N 327.432 1.624 30 40 EDEB CCCCn1nnnc1CN1CC[C@@H](CNc2ccc(C#N)cn2)C1 65512532 NLZWAKBUZNRARJ-HNNXBMFYSA-N 340.435 1.674 30 40 EDEB CCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(OC)c2)n1 4863006 PYBDINXDOCCXQO-GIJQJNRQSA-N 331.380 1.895 30 40 EDEB Cn1c(/N=C2\CCCCCN2)c(Br)c(=O)n(C)c1=O 8877946 BNFSRAUHABSCPP-UHFFFAOYSA-N 329.198 1.040 30 40 EDEB C=CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2C)C(=O)NC1=S 408548266 FJIUGACKIHOGIY-WQLSENKSSA-N 346.408 1.825 30 40 EDEB Cc1n[nH]cc1CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 97032540 ZTRJAARCKDPFKQ-UHFFFAOYSA-N 345.428 1.096 30 40 EDEB CCc1nn([C@@H]2CCN(CC(F)(F)F)C2=O)c(=O)c(C#N)c1CC 95398442 HXVQREOVIKGPCO-GFCCVEGCSA-N 342.321 1.575 30 40 EDEB Cc1cc(C#N)ccc1S(=O)(=O)N1CC(=O)Nc2c(C)ccnc21 95453347 HDEQKVQKWXHNTM-UHFFFAOYSA-N 342.380 1.718 30 40 EDEB COc1ccc(OC)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408718868 ATZZFHMDBUURQS-UUCRWHCXSA-N 326.352 1.845 30 40 EDEB COc1cc(CNC(=O)N2CC(F)(F)C[C@H]2CO)ccc1C#N 589710286 WULPAVWBADJSJP-LBPRGKRZSA-N 325.315 1.478 30 40 EDEB C[C@@H]1C[C@@H]1C(=O)N1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 575404627 OJXOCSGGTKFOFX-VFTHGPRRSA-N 341.411 1.852 30 40 EDEB CCOC(=O)c1nc(N/N=C(\C#N)C2=NC(=O)CS2)sc1C 5473952 KZZKHDLJNBFZLW-FRKPEAEDSA-N 337.386 1.592 30 40 EDEB Cc1noc(CN2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)n1 36833442 JDYQVBADJQXDNZ-UHFFFAOYSA-N 328.332 1.480 30 40 EDEB CC(C)c1nc2n(n1)C[C@H](NCC(=O)Nc1sccc1C#N)CC2 75603631 VHZUYADSYCRKCO-GFCCVEGCSA-N 344.444 1.878 30 40 EDEB COc1ccc([C@H]2C[C@]3(O)NC(=O)[C@](C#N)([C@@H]3C)C2(C#N)C#N)cc1 100811411 UOJQEHSZVBJXEH-SNLJCNTPSA-N 336.351 1.181 30 40 EDEB Cc1cnn(CCC(=O)N2CCCN(c3ncccc3C#N)CC2)c1 55743195 ZKTBEBFMFXJBOP-UHFFFAOYSA-N 338.415 1.587 30 40 EDEB CC(C)CC(=O)OC1=C(O)C(=O)C(OC(=O)CC(C)C)=C(O)C1=O 104064606 LCQBTZYIKRTKCT-UHFFFAOYSA-N 340.328 1.856 30 40 EDEB Cc1ccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101305733 XBZACGMGGVAALV-LTUGMUNRSA-N 349.437 1.510 30 40 EDEB CCN(C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O)C1CC1 58184445 ZCTBSTDBQMURIX-GOSISDBHSA-N 340.383 1.336 30 40 EDEB NC(=O)c1ccc(S(=O)(=O)/N=C(\O)COC2CCCC2)cc1 48510639 GLJPXQGBFDPFQV-UHFFFAOYSA-N 326.374 1.390 30 40 EDEB N#CCN1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1 65626084 KAJWVKUVYJFJQM-UHFFFAOYSA-N 344.780 1.078 30 40 EDEB CC/N=C(/NCc1ccsc1)N1CCN(C[C@@H]2CCOC2)CC1 95439092 GBXJAYZOHQBXJD-INIZCTEOSA-N 336.505 1.868 30 40 EDEB CC(C)N1CCC[C@@H](N2CCN(c3ccc(C#N)cn3)CC2)C1=O 95963680 PPIIQOMMPXRJKL-MRXNPFEDSA-N 327.432 1.475 30 40 EDEB N#Cc1cnn2c1NC[C@H](CNCCN1CCc3ccccc3C1)C2 75134482 GOMSDRUJNJVPKW-HNNXBMFYSA-N 336.443 1.444 30 40 EDEB N#Cc1cccnc1N1CCCN(S(=O)(=O)CC2CCCC2)CC1 89773272 PZINAABWJHNPDH-UHFFFAOYSA-N 348.472 1.985 30 40 EDEB C=CCNC(=O)c1ccn(Cn2nc(C)c(Br)c2C)n1 28233929 PVGXGAKQIZVPHC-UHFFFAOYSA-N 338.209 1.881 30 40 EDEB O=S(=O)(/N=C(\O)C[C@@H]1CCCO1)N1CCc2sccc2C1 78556620 ANKDSCRWOFUIGL-NSHDSACASA-N 330.431 1.877 30 40 EDEB COCc1nc2n(n1)CCC[C@@H]2NC(=O)NCC#Cc1ccccc1 96473359 KRLCIHVKXJRBEB-HNNXBMFYSA-N 339.399 1.610 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NC[C@]1(O)CCc2ccccc2C1 90745744 HIVGCPTYISOGCE-FQEVSTJZSA-N 349.390 1.533 30 40 EDEB COCCOC(=O)C1=C(N)OC2=C(CCCC2=O)[C@@H]1c1ccncc1 5798295 GFHYIZQXHZHPBV-AWEZNQCLSA-N 344.367 1.562 30 40 EDEB N#Cc1ccc(C(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)cc1 40487625 IWIDRYQSICNBJP-INIZCTEOSA-N 327.384 1.269 30 40 EDEB C=CCn1nnnc1SCC(=O)Nc1ccc(NC(C)=O)cc1 27756882 ZPTHONBGDRNKRV-UHFFFAOYSA-N 332.389 1.548 30 40 EDEB Cc1nn(C[C@H](O)COc2ccc(C#N)cc2)c(=O)c2noc(C)c12 58331148 QETZUVJUHPCEGN-ZDUSSCGKSA-N 340.339 1.313 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N(C)CC1CCN(CCO)CC1 69950962 MOFMKNRGUIPERH-MAUKXSAKSA-N 338.496 1.065 30 40 EDEB CS(=O)(=O)NCCc1ccc(C(=O)Nc2cccc(C#N)c2)cc1 11373169 FAWPSSFAIYEREV-UHFFFAOYSA-N 343.408 1.902 30 40 EDEB COc1ccnc(N2CCN(C(=O)c3ccc(C#N)c(C)n3)CC2)n1 65623704 GESHMIHMTPDRHC-UHFFFAOYSA-N 338.371 1.023 30 40 EDEB N#Cc1cccnc1NCCNC(=O)[C@@H](c1ccccc1)n1cccn1 69350653 ZXWKAYAKFRXUKZ-QGZVFWFLSA-N 346.394 1.967 30 40 EDEB CN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 9420575 GDLRQEQKMWKSLJ-LQTLPLJTSA-N 342.417 1.095 30 40 EDEB COc1ncnc2c1CN(CCC(=O)Nc1sccc1C#N)CC2 97202161 GAAMMEHLNIUXMS-UHFFFAOYSA-N 343.412 1.805 30 40 EDEB C/N=C(\NCc1cc(OC)ccc1OC)N1CCC(C(=O)OC)CC1 95397071 PUKZHGPPKNNVCS-UHFFFAOYSA-N 349.431 1.664 30 40 EDEB N#CC1(CS(=O)(=O)N[C@H]2CCCN(Cc3ccccc3)C2)CC1 95944259 YDGGCHOBOVONDB-INIZCTEOSA-N 333.457 1.874 30 40 EDEB Cc1nc2c(C(=O)N3CC[C@H](Nc4ccc(C#N)cn4)C3)ccnc2[nH]1 1059134941 ZDAKTBIVWKGANX-ZDUSSCGKSA-N 347.382 1.860 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Cl)c2)[C@H]1S(C)(=O)=O 242575063 NQNGGLDTCWWQET-YRGRVCCFSA-N 327.789 1.923 30 40 EDEB CN1CCN=C1[C@H]1CCCN(CC(=O)NC2(C#N)CCCCC2)C1 1616031155 KWSMQZWPGGXLEN-HNNXBMFYSA-N 331.464 1.385 30 40 EDEB N#Cc1ccc(N2CCN(c3nc(O)cc(C(F)F)n3)CC2)cn1 1888870191 VPFSUWVBTRLBQH-UHFFFAOYSA-N 332.314 1.713 30 40 EDEB Cn1cc(/C=C/C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cn1 40461292 VXCOMWRMWKBHTF-VOTSOKGWSA-N 335.411 1.649 30 40 EDEB CCCS(=O)(=O)NC1CCN(c2cccc(F)c2C#N)CC1 40520144 RRXKWGGNBQKBLX-UHFFFAOYSA-N 325.409 1.996 30 40 EDEB N#CCCN(CCC#N)C(=O)CSc1nnc(NC2CC2)s1 22173248 NIRTXLLNQCONEU-UHFFFAOYSA-N 336.446 1.860 30 40 EDEB N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1ccc(Cl)cc1 105356549 DEPSISFGISXDCR-SLDFNARESA-N 329.834 1.823 30 40 EDEB C=CCNC(=O)Cn1cnc2c(-c3ccccc3)nsc2c1=O 78932064 HYSGUNGMXWGKNQ-UHFFFAOYSA-N 326.381 1.822 30 40 EDEB N#CCN(CC#N)C(=O)CCN1CCN(c2cccc(Cl)c2)CC1 58278598 FSTUBWJKTRZVEA-UHFFFAOYSA-N 345.834 1.728 30 40 EDEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CCCN2CCOC2=O)C1=O 58278455 GNTHEIACIOHIBX-KRWDZBQOSA-N 342.355 1.168 30 40 EDEB N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)C[C@H]2CCCO2)cc1 69777112 DPJOCASWTLGYGE-CABCVRRESA-N 345.424 1.967 30 40 EDEB N#Cc1cn(Cc2nnnn2C2CC2)c2ccc(Cl)cc2c1=O 89807119 IQFZSJXPMVHAAZ-UHFFFAOYSA-N 326.747 1.896 30 40 EDEB C/C(CC(=O)OC(C)(C)C)=N\Nc1ccc(N2CCOCC2)nn1 38807126 YCVVCSICMNKDBE-SFQUDFHCSA-N 335.408 1.833 30 40 EDEB C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 1560406149 FBLMRWBZMILJGN-ZZTPXLKCSA-N 345.371 1.601 30 40 EDEB C=CCN(CC=C)C(=O)[C@@H](C)n1nc(-c2ccco2)cc(N)c1=O 12181481 JTBLHDWYWJWZGQ-GFCCVEGCSA-N 328.372 1.847 30 40 EDEB O=[N+]([O-])c1cccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1 88919 KHWZTZCYFFVNSV-OQLLNIDSSA-N 330.325 1.667 30 40 EDEB CC(=O)c1ccc(NC(=O)NCCCc2n[nH]c(N)c2C#N)cc1 32824197 AOIRPNZWXGBRKZ-UHFFFAOYSA-N 326.360 1.820 30 40 EDEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(=O)OC)cc1 4540498 VROJVDJIGDWRGP-HNNXBMFYSA-N 347.367 1.794 30 40 EDEB N#Cc1ccnc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 24442747 BHWDATLHDOHYBW-UHFFFAOYSA-N 342.424 1.605 30 40 EDEB C=CCn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O 1407605 FAGZNMWOFMIKQO-UHFFFAOYSA-N 335.291 1.300 30 40 EDEB COc1ccc(CN[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2C)cc1C#N 106918569 AUYHYCSNSNZCFE-SWLSCSKDSA-N 337.445 1.326 30 40 EDEB C[C@@](C#N)(NC(=O)CN1CCC[C@H](C(=O)NCC2CC2)C1)C1CC1 47980434 DMHHTFPGWXWPJP-KSSFIOAISA-N 332.448 1.033 30 40 EDEB N#Cc1cccc(OCC(=O)NC2CCN(c3ncccn3)CC2)c1 44967034 CMYKYAQWSVLOQQ-UHFFFAOYSA-N 337.383 1.512 30 40 EDEB COc1ccccc1C(=O)N[C@@H](CCSCC#N)C(=O)OCC#N 12940177 ZIMQLWWRMUBKJA-ZDUSSCGKSA-N 347.396 1.507 30 40 EDEB COc1ccc(S(=O)(=O)/N=C(\O)c2ccc(C(N)=O)cc2)cc1C 66887035 VPTPIUATSRBVCO-UHFFFAOYSA-N 348.380 1.796 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2c(O)cccc2F)c1 71914148 MGLABTUBPQUCMX-UHFFFAOYSA-N 348.355 1.695 30 40 EDEB COC(=O)CCCS(=O)(=O)/N=C(\O)CSC[C@H]1CCCO1 71907974 FGFFBCPUKCNSTH-SNVBAGLBSA-N 339.435 1.138 30 40 EDEB CCN(C[C@@H](C)C#N)C(=O)CN1CCN(C)C[C@@H]1c1ccccc1 95977236 WIRVVYPFMWAPBO-FUHWJXTLSA-N 328.460 1.983 30 40 EDEB C[C@@H]1CN([C@H]2CCN(c3ccc(C#N)cc3)C2=O)C[C@@H](C)S1=O 408353053 XNKXQYINFQLRAW-IOASZLSFSA-N 331.441 1.505 30 40 EDEB C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)/C(O)=N/c1ncn[nH]1 72400775 OHFWMGZNDNHQCL-LBPRGKRZSA-N 343.391 1.313 30 40 EDEB CC1(C)[C@@H](N2CCOCC2)C[C@H]1NC(=O)CNc1ccc(C#N)cc1 585126533 BJIICXOKIODWIF-SJORKVTESA-N 342.443 1.586 30 40 EDEB CCOc1ccc([C@@H]2[C@@]3(C#N)C(N)=N[C@@]4(OC[C@H](C)O4)[C@]23C#N)cc1 100215326 VNKUUOCXADILGN-NWFSRUCESA-N 338.367 1.662 30 40 EDEB CCOC(=O)C/C(N)=N\Nc1ccc(Br)cc1[N+](=O)[O-] 16682251 WNACJGFKZRSILD-UHFFFAOYSA-N 345.153 1.995 30 40 EDEB CCN(C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)C1=CCCCC1 31457672 YIBWAOIJWJSXRJ-UHFFFAOYSA-N 342.399 1.523 30 40 EDEB COc1ccc(C2=NO[C@H]3[C@H]2/C(=N/NC(C)=S)[C@@H]2OC[C@H]3O2)cc1 12364777 WKUKFHWOJANEEF-ZYIUALKNSA-N 347.396 1.462 30 40 EDEB C=CC[C@@]1(Cl)C(=O)C(Cl)=C(N2CCN(C)CC2)C1(OC)OC 20081720 MTAQOUFKTSAFTA-CQSZACIVSA-N 349.258 1.810 30 40 EDEB C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(O)c(OC)c1 5559808 PRBPEDVRJWQBDM-CQSZACIVSA-N 334.397 1.923 30 40 EDEB COc1ccc(NC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)cn1 66239598 KPQHDNPFFPUDQD-UHFFFAOYSA-N 334.339 1.982 30 40 EDEB C=C(C)CN1CCC(NC(=O)Nc2cc(C(N)=O)ccc2OC)CC1 71880043 HBUBWZGGZMYMME-UHFFFAOYSA-N 346.431 1.956 30 40 EDEB N/C(=N/C[C@H](O)c1cccc(F)c1)N1CCN(c2nccs2)CC1 71847260 CQOBFLXCVATFDC-AWEZNQCLSA-N 349.435 1.453 30 40 EDEB C#CCNC(=O)N[C@@]1(C(=O)NC2CCCC2)CCc2ccccc21 72293097 NUQCBKKDSSDNOL-IBGZPJMESA-N 325.412 1.819 30 40 EDEB COc1ccc(CN/C(=N/C2CC2)NCC(=O)NCC(C)C)cc1 73322708 ORYZDZUQZJGZJY-UHFFFAOYSA-N 332.448 1.665 30 40 EDEB C=CCOC[C@@H]1CN(C(=O)c2cnc(C)cn2)Cc2ccnn2C1 96189022 JOFJUCVUDSSVJU-CQSZACIVSA-N 327.388 1.456 30 40 EDEB CCc1cccc(N(C)C(=O)CCn2cc(C#N)c(O)nc2=O)c1 602157378 IITCUVXMSXOUQL-UHFFFAOYSA-N 326.356 1.436 30 40 EDEB N#Cc1cnc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)c(Cl)c1 1889101237 YOZKAOOQAUSVGH-LLVKDONJSA-N 340.836 1.657 30 40 EDEB N#Cc1ccc(N2C[C@H]3CCN(c4nccn5nccc45)[C@H]3C2)nc1 1889148833 FMJFRVXPKVABGW-ZBFHGGJFSA-N 331.383 1.711 30 40 EDEB COc1ccc([C@H]2C[C@@]3(O)NC(=O)[C@](C#N)([C@@H]3C)C2(C#N)C#N)cc1 1822964 UOJQEHSZVBJXEH-GITXURBOSA-N 336.351 1.181 30 40 EDEB C#CCN(C(=O)/C=C/c1cccc(OC)c1)[C@H]1CCS(=O)(=O)C1 44979946 OSBWUZQVLLIOSB-KIUWMYQTSA-N 333.409 1.357 30 40 EDEB CN1CCc2ncnc(N3CCN(c4cc(C#N)ccn4)CC3)c2C1 65474243 CEUPFJWBYPEXAZ-UHFFFAOYSA-N 335.415 1.058 30 40 EDEB C=CCNC(=O)CN1CCN(C(=O)/C=C(\C)c2ccc(F)cc2)CC1 96313738 JJXYOVRLGVLXLB-FYWRMAATSA-N 345.418 1.675 30 40 EDEB N#Cc1cc(S(N)(=O)=O)ccc1N1CCC(N2CCCC2)CC1 95407774 XTXYEBAVRFFZLV-UHFFFAOYSA-N 334.445 1.270 30 40 EDEB N#Cc1ccc(Cn2nc3n(c2=O)C(=O)N(c2ccccc2)C3)cc1 1547201167 MUXXHHWVBCIDEH-UHFFFAOYSA-N 331.335 1.953 30 40 EDEB C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1cnn(Cc2ccccc2)c1 132363357 DMNAVFKMNMEFOF-ZDUSSCGKSA-N 325.372 1.630 30 40 EDEB COC(=O)C1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CC1 1307318974 JWNSXHHYXMNTOV-UHFFFAOYSA-N 346.236 1.770 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(Cc2cc(F)cc3c2OCOC3)c1 31806802 PZQVPOKFGOYCJP-UHFFFAOYSA-N 344.298 1.560 30 40 EDEB CC(C)C[C@@]1(C)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O 2619887 GNZUMGSLUFUGAW-QGZVFWFLSA-N 328.372 1.853 30 40 EDEB C[C@H]1C[C@H]1c1ccc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)o1 32869669 LLWUWTAYWYRBKO-CMPLNLGQSA-N 328.372 1.308 30 40 EDEB N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N1CCN(CCO)CC1 16742097 ZMQXLCIHVLZWCQ-UHFFFAOYSA-N 343.343 1.236 30 40 EDEB Cc1ccc([C@@H](CNC(=O)N(C)C[C@H](C)C#N)N2CCOCC2)o1 44967268 PKCXGPOCQNODEY-UKRRQHHQSA-N 334.420 1.762 30 40 EDEB N#Cc1cccc(OCCN2CCC[C@H]2C(=O)N2CCSCC2)c1 65554927 SUTZJAZRZNLWBT-KRWDZBQOSA-N 345.468 1.977 30 40 EDEB COc1ccccc1[C@@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1cnn(C)c1 71855177 DBMGFYIHXMODJV-QWHCGFSZSA-N 335.385 1.878 30 40 EDEB COC(=O)[C@H](O)C1CCN(Cc2cn3ccccc3c2C#N)CC1 95432409 GFRHIQIHQNPWQW-QGZVFWFLSA-N 327.384 1.557 30 40 EDEB Cc1n[nH]c(C)c1C[C@H](C)C(=O)N1CCN([C@H](C#N)C(C)C)CC1 73232256 GVFUGPLKAPLUKQ-SUMWQHHRSA-N 331.464 1.898 30 40 EDEB C=CCN(CC=C)S(=O)(=O)c1cc(Br)cnc1N 79108293 FBYWXDDSHIROBL-UHFFFAOYSA-N 332.223 1.789 30 40 EDEB C[C@@H]1COCCN1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1 95986407 WVKRMJBQHXWZEV-CABCVRRESA-N 348.472 1.178 30 40 EDEB COc1ccccc1N1C(=O)NC(=O)[C@H](/C=N/Cc2ccco2)C1=O 408526555 DMBHBXLKPBALGR-NNLQFVHNSA-N 341.323 1.758 30 40 EDEB N#Cc1cccc(N2CCN(CCNC(=O)C3CCCC3)CC2)n1 195545978 UHVHEQGRCDAQSA-UHFFFAOYSA-N 327.432 1.382 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@H](CCO)C2)c(Cl)c1 96500067 OVHZBIRFGOOXFH-LLVKDONJSA-N 328.821 1.995 30 40 EDEB Cn1cc([C@@H]2OCC[C@H]2CNS(=O)(=O)c2ccccc2C#N)cn1 591331986 IYRVEJDHBKDJKB-XJKSGUPXSA-N 346.412 1.348 30 40 EDEB C=CCNC(=O)CSc1nnc(-c2cn(C)nc2OC)n1CC 13574599 XRVBTCYPLXGGNL-UHFFFAOYSA-N 336.421 1.101 30 40 EDEB N#Cc1ccc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)nc1 2298032729 LTZDCMAVLWBPGK-UHFFFAOYSA-N 325.372 1.349 30 40 EDEB CCN1C(=O)C(=NNc2ccc([N+](=O)[O-])cc2)C(=O)N(CC)C1=O 103462149 OIRSTDRNMDVVRI-UHFFFAOYSA-N 333.304 1.193 30 40 EDEB C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1cc(Cl)ccc1Cl 107586551 SAGMBAXJVHMIHU-MRVPVSSYSA-N 337.228 1.962 30 40 EDEB NS(=O)(=O)c1cccc2c1C(=O)C=C(Nc1cccnc1)C2=O 101677919 GSGMKINCHGAOPK-UHFFFAOYSA-N 329.337 1.104 30 40 EDEB C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 13512148 RGTGHNZBWPLWTE-UHFFFAOYSA-N 344.346 1.186 30 40 EDEB NC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1 4503921 BCKGYSXHJIXPEY-RQZCQDPDSA-N 344.352 1.981 30 40 EDEB N#C[C@@H](NC(=O)c1nccn2ccnc12)c1cnn(-c2ccccc2)c1 73424651 VAENRCYBMYXHSZ-OAHLLOKOSA-N 343.350 1.910 30 40 EDEB Cc1cc(C)c(CNC(=O)NCCNc2ncccc2C#N)c(=O)[nH]1 75117969 KELHPBKAOZYCOD-UHFFFAOYSA-N 340.387 1.170 30 40 EDEB COc1ccc(/C=N\NC(=S)N[C@H]2CN3CCC2CC3)cc1OC 35404455 NGOICTBZSSOOAK-KPYNCUPYSA-N 348.472 1.596 30 40 EDEB CCc1nc2n(n1)C[C@H](/N=C(/O)c1c[nH]nc1[C@H]1CCOC1)CC2 330337109 SZAXESICNLRWIJ-WDEREUQCSA-N 330.392 1.387 30 40 EDEB C=CCNC(=O)CN1CCN(c2cc(C(C)C)nc(N(C)C)n2)CC1 96429102 PUNNWPALWXYHTK-UHFFFAOYSA-N 346.479 1.090 30 40 EDEB C=C1CCN(c2cc(C#N)ccc2S(=O)(=O)N(C)CCOC)CC1 1615046438 CWZQLWNMBIKGAE-UHFFFAOYSA-N 349.456 1.982 30 40 EDEB CC(=O)N1CCN(c2nc(C)c3c(c2C#N)CC(C)(C)OC3)CC1 19118192 ICELHYXCKFMCBX-UHFFFAOYSA-N 328.416 1.782 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccc(C(C)C)cc1 19972735 GWRIBZJKASZGJL-QGZVFWFLSA-N 346.427 1.676 30 40 EDEB N#Cc1ccc(CCC(=O)N[C@@H]2CCN(C3CCOCC3)C2)cc1 1565522729 YILTVWGQWKUKBT-QGZVFWFLSA-N 327.428 1.860 30 40 EDEB N#Cc1ccc(NCCS(=O)(=O)N2CCc3ccccc32)nc1 42110169 LSTKJXORNNBABF-UHFFFAOYSA-N 328.397 1.758 30 40 EDEB C[C@H](Oc1ccccc1C#N)C(=O)N(C)[C@@H](C)[C@H](C)S(C)(=O)=O 106799051 WSVKHQCZVFHEKQ-AVGNSLFASA-N 338.429 1.606 30 40 EDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCNC(=O)C1CC1 57767469 NWDSSDZUIIIESZ-UHFFFAOYSA-N 326.356 1.506 30 40 EDEB Cn1c(N[C@@H]2CCSc3c(F)cccc32)c(C#N)c(=O)n(C)c1=O 12745273 ZFCSPRQTAFMFER-GFCCVEGCSA-N 346.387 1.744 30 40 EDEB C=CCNC(=O)C1(NC(=O)c2cccc(C(N)=O)c2)CCCCC1 69456406 CZTOUNXWHIKVCS-UHFFFAOYSA-N 329.400 1.520 30 40 EDEB N#Cc1ccc(CN2CCN([C@@H]3Cc4ccccc4[C@H]3O)CC2=O)cc1 97034121 XAFBOPGUDSJCNN-TZIWHRDSSA-N 347.418 1.861 30 40 EDEB COc1cccc([C@@H](C/N=C(/N)N2CCOCC2)N2CCCC2)c1 97001195 MNQKOXBDSAEWSJ-QGZVFWFLSA-N 332.448 1.479 30 40 EDEB O=C(NC1CCN(C(=O)C#Cc2ccccc2)CC1)c1cccnc1 95406160 DQAFVKUNSCNZKQ-UHFFFAOYSA-N 333.391 1.854 30 40 EDEB Cc1csc([C@H]2CN(CC(=O)N(CCC#N)CCC#N)CCO2)n1 65474378 SVSHFLFGANBTER-CQSZACIVSA-N 347.444 1.481 30 40 EDEB CN1CCC[C@H](C/N=C(/N)N2CCN(c3ccc(F)cc3)CC2)C1 195535115 OSWWAPMZSCIQIH-OAHLLOKOSA-N 333.455 1.604 30 40 EDEB C=CCNC(=S)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1 225923799 ZVDBGFKJQUXNPE-UHFFFAOYSA-N 348.476 1.386 30 40 EDEB C#CCNS(=O)(=O)c1cnc(C(F)(F)F)c(C(=O)OCC)c1 585115244 SESFMSPNFJHMCH-UHFFFAOYSA-N 336.291 1.189 30 40 EDEB COC(=O)/C(=N/NC1=C(C)[C@@H](C)[C@H](c2ccccc2)C1=O)C(C)=O 1554503473 LPENBMIDOZQTRC-OYBOZWPNSA-N 328.368 1.971 30 40 EDEB O=C1/C(=C\c2cccs2)N(CCO)S(=O)(=O)c2ccccc21 13723102 RKRBJLLERIJZIY-JLHYYAGUSA-N 335.406 1.969 30 40 EDEB C=CCN1CCO[C@@H]2CN(C(=O)c3ccncc3OC)CC[C@@H]2C1 1565552693 STJUVGKLXKFDCA-RHSMWYFYSA-N 331.416 1.439 30 40 EDEB C#CCCOC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 52746274 CMKLOLSEDKRMFL-UHFFFAOYSA-N 346.408 1.414 30 40 EDEB CC(=O)N1CCN([C@H]2CN(Cc3ccc(C#N)cc3F)C[C@@H]2C)CC1 76055256 XIPCCSSNKPFCAU-LIRRHRJNSA-N 344.434 1.682 30 40 EDEB COc1ccc(CC(=O)[C@@H](C#N)C(=O)Nc2ccccn2)cc1OC 104055678 CEPKHGNXQOWVKO-CYBMUJFWSA-N 339.351 1.989 30 40 EDEB COCCCNC(=O)[C@]12CC[C@@H](c3nc(C#N)c(C#N)nc31)C2(C)C 100932217 HWOHMPSGZMBVMI-VOJFVSQTSA-N 339.399 1.528 30 40 EDEB N#Cc1ccc(N2CCCN(Cn3nc4ccccn4c3=O)CC2)cc1 58247902 RFWVNYTUAWMWBQ-UHFFFAOYSA-N 348.410 1.537 30 40 EDEB C#CCOc1c(OC)cccc1[C@H]1NC(=O)NC(C)=C1C(=O)OC 4476437 NNAJNNLYVJQLTM-CQSZACIVSA-N 330.340 1.508 30 40 EDEB N#CC1(NC(=O)CN2Cc3ccccc3C[C@@H]2C(N)=O)CCCCC1 14139484 SFEPBYLQJADFHE-MRXNPFEDSA-N 340.427 1.241 30 40 EDEB N#Cc1c(N2CCC[C@H]2C(=O)N2CCOCC2)nc2ccccn12 97082382 HSXTZPULKNVYBB-ZDUSSCGKSA-N 325.372 1.034 30 40 EDEB CCOc1cc2c(cc1CNC(=O)Cn1cnc(C#N)n1)O[C@H](C)C2 97134778 CRYZVBZNCDSCOY-LLVKDONJSA-N 341.371 1.188 30 40 EDEB C=CCO[C@@H]1CCN(c2cc(OC)ncn2)[C@H]1Cc1cnn(C)c1 96200245 IIDZQCXQXAYEHH-LSDHHAIUSA-N 329.404 1.611 30 40 EDEB COc1ccc(S(=O)(=O)N2CCc3c(sc(N)c3C#N)C2)cc1 585152204 AJAAYFOZWYAEKJ-UHFFFAOYSA-N 349.437 1.958 30 40 EDEB Cc1cc(S(=O)(=O)N[C@@H]2CCC[C@@H]2N2CC[C@@H](O)C2)ccc1C#N 591632788 IEMSPJANTJNUQC-OIISXLGYSA-N 349.456 1.133 30 40 EDEB CNC(=O)[C@]1(COC)CCCN1C(=O)c1c(F)cc(C#N)cc1F 591665315 MHYMBHKBLHGZPM-MRXNPFEDSA-N 337.326 1.204 30 40 EDEB N#Cc1cn(CCC(=O)N2CCCc3ccccc3C2)c(=O)nc1O 602097106 NMLKXBCNVPAFGK-UHFFFAOYSA-N 338.367 1.186 30 40 EDEB CC[C@H]1CN(/C(=N/C)NCC2(OC)CCOCC2)C[C@@H](CC)O1 1615589900 MKOFGWJIHAVGHW-GASCZTMLSA-N 327.469 1.647 30 40 EDEB CC(C)NC(=O)[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2cncn21 585095823 NTVSKMVIFYBAOT-MRXNPFEDSA-N 337.383 1.476 30 40 EDEB C=CCN1C(=O)[C@@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 15972594 LNSZCHNPWZTODN-ZTENYAIWSA-N 339.395 1.249 30 40 EDEB CSc1ccc(/C=N/N2C(=N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 105359865 ZFUUPWACOYBMFP-OUDNWOQASA-N 341.483 1.892 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)Cc3ccc4c(c3)CCO4)CC2)c1 43483740 KHPLQQTXCALMGQ-UHFFFAOYSA-N 348.406 1.779 30 40 EDEB N#C[C@H](C(=O)NCc1ccccc1)C(=O)[C@H]1CC(=O)N(CC2CC2)C1 102765870 LQKPAJXDXRNUQH-HOTGVXAUSA-N 339.395 1.270 30 40 EDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@@H](C)CN1CCOCC1 44940301 JHPREDCSYUUURN-ZDUSSCGKSA-N 342.399 1.701 30 40 EDEB CCNC(=S)N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 409373419 RYXDTFCEGWYOOZ-MHWRWJLKSA-N 337.405 1.249 30 40 EDEB CCn1c(N/N=C/c2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C 5209074 CSMSQIUDLWSTNF-RQZCQDPDSA-N 326.360 1.198 30 40 EDEB COc1cc(CNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)ccn1 65623295 OOBOYOBSQYINGM-UHFFFAOYSA-N 328.303 1.356 30 40 EDEB CNC(=O)N(O)[C@@H]1N(/N=C/c2cccnc2)C(=S)SC1(C)C 4794973 MVJXXNZOXRYWIH-MDKXCRPYSA-N 339.446 1.885 30 40 EDEB C#CC[C@@H](NC(=O)c1nn(-c2ccccc2Cl)cc1C)C(N)=O 95452167 MZFIENMYZZOVBL-GFCCVEGCSA-N 330.775 1.441 30 40 EDEB N#Cc1ccc(S(=O)(=O)Nc2cnccc2C(N)=O)cc1Cl 75146103 CXRQUJQZZWSUHP-UHFFFAOYSA-N 336.760 1.506 30 40 EDEB C[C@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(-c2nccn2C)c1 131916942 UHOAILYMIBWJCT-GFCCVEGCSA-N 325.372 1.786 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@H](n3ccnn3)CC2)c(F)c1 585139373 PAFSFTCKFBCJOF-ZDUSSCGKSA-N 349.391 1.705 30 40 EDEB C=CCn1c2cc(C)oc2c2cnn(CC(=O)NC3CC3)c(=O)c21 12183730 YWHOKOWIYOGQCW-UHFFFAOYSA-N 326.356 1.717 30 40 EDEB C=CCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2ccccc21 8843676 IQJGTWMAOJMOTG-INIZCTEOSA-N 344.396 1.374 30 40 EDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 101021078 LPQHEYAJXPEHFV-LRDUBFGASA-N 327.296 1.441 30 40 EDEB CCOC(=O)N1CCN(CCC(=O)Nc2sccc2C#N)CC1 21365026 OXJMCTSYTGCPAX-UHFFFAOYSA-N 336.417 1.722 30 40 EDEB C=CCNC(=O)CN1CCC[C@H](CNC(=O)Nc2cccc(F)c2)C1 65565748 IYDCICPXQGXJFF-CQSZACIVSA-N 348.422 1.961 30 40 EDEB Cn1cc([C@@H]2C[C@@H]2C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 71841450 VGVVQXWQZGJALN-HOTGVXAUSA-N 336.399 1.139 30 40 EDEB CCC[C@@H](C#N)NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 89949397 HQUJNMFSFLIXFF-LBPRGKRZSA-N 339.417 1.368 30 40 EDEB Cc1nc(C(=O)N2CCN(c3cc(Cl)ncn3)CC2)ccc1C#N 81764411 JADAQXYVQBHIBC-UHFFFAOYSA-N 342.790 1.668 30 40 EDEB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C3(C#N)CC3)cc2)C1 260746100 QAUJXHMXKOANQJ-ZDUSSCGKSA-N 347.440 1.852 30 40 EDEB N#Cc1cnc(SCC(=O)NCc2ccc3c(c2)OCO3)nc1N 12322741 RUUYPQBPMNYJRO-UHFFFAOYSA-N 343.368 1.068 30 40 EDEB CN1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 101318987 BFQFEVDGYKBYDD-HAPAKHMDSA-N 330.475 1.684 30 40 EDEB C#CCN1CCC(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)CC1 57137475 QJGGSTUPRQNHKS-HNNXBMFYSA-N 337.427 1.790 30 40 EDEB O=C(O)C[C@@H]1C(=O)N2CCSC2=C1C(=O)c1ccc([N+](=O)[O-])cc1 103594637 SELNZMSZNBLCNU-JTQLQIEISA-N 348.336 1.669 30 40 EDEB Cc1cccn2c(=O)c3cc(C#N)c(=O)n(C[C@H]4CCCO4)c3nc12 2209983 KYYGJWAPIMQTMV-CYBMUJFWSA-N 336.351 1.369 30 40 EDEB aggregator Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nccs3)c(=O)n2c1 2441568 GMABSQHMTMQRTP-UHFFFAOYSA-N 335.348 1.635 30 40 EDEB C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCC[C@H]1C 65537811 QMWLVFLGSWTXMM-OLZOCXBDSA-N 335.429 1.626 30 40 EDEB C=CCN1/C(=N/C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 6719785 ZXJKBXVHMJVDOY-JJLJGCLUSA-N 336.438 1.583 30 40 EDEB CS(=O)(=O)c1nc(C(=O)[C@H](C#N)c2ccccn2)c2ccccn12 67798194 TVLOZWKANPWNFU-LLVKDONJSA-N 340.364 1.623 30 40 EDEB COc1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 16741074 YYDKCTVTWITPBU-JAZJYCRLSA-N 340.426 1.317 30 40 EDEB CC/N=C(/NC[C@H]1CN(C)CCN1C)N(C)Cc1ccc(OC)cc1 88725930 WKMUNMRQHHHTHJ-KRWDZBQOSA-N 347.507 1.338 30 40 EDEB N#Cc1cccc(CNC(=O)NC2CCN(C[C@H]3CCOC3)CC2)c1 77347684 VDILHHLJYIABKH-QGZVFWFLSA-N 342.443 1.858 30 40 EDEB CN(c1cccc(C#N)c1)[C@H]1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1 585126143 QDWNADQVRRXUAS-HOCLYGCPSA-N 347.440 1.030 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@@H]1CCN(c2ccccc2)C1=O 69819433 JVFWGFQRSALYTJ-APWZRJJASA-N 342.443 1.778 30 40 EDEB C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 33913517 KHSCYOFDKADJDJ-YHPRMOQLSA-N 346.379 1.058 30 40 EDEB endogenous,in-man CCOC(=O)C(=N/Nc1ccc(C)cc1C)/C(C)=N/NC(N)=S 16952000 HCUAELPTSAHIDO-IIIPZEARSA-N 335.433 1.844 30 40 EDEB N#Cc1ccc(N2C[C@H]3CN(C(=O)C4CC(F)(F)C4)C[C@@H]3C2)nc1 1888844519 DDOKIJGTSWEWEA-KBPBESRZSA-N 332.354 1.893 30 40 EDEB C=CCN1CCC[C@]12CCCN(C(=O)c1cccnc1C(N)=O)C2 1614936551 BBMDRLKYOMTOKX-SFHVURJKSA-N 328.416 1.437 30 40 EDEB N#Cc1c(/N=C/C2C(=O)NC(=S)NC2=O)sc2c1CCCC2 100508144 SDHALMBSHBDFHX-OMCISZLKSA-N 332.410 1.348 30 40 EDEB COC(=O)CC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)C(=O)OC 100916590 LLVZWYPXJYKFND-UNOMPAQXSA-N 346.261 1.779 30 40 EDEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccn1 17058484 AUYPWDYBSNASOP-OAHLLOKOSA-N 341.367 1.815 30 40 EDEB C=CCNC(=O)c1ccc(NC(=O)C(=O)NC2CCCCC2)cc1 52620889 ZOZQJOIIMPIPCO-UHFFFAOYSA-N 329.400 1.990 30 40 EDEB N#Cc1ccc(Oc2ccc(CC(=O)NCCO)cc2)c([N+](=O)[O-])c1 69698651 FVSLRLZSGCWRCO-UHFFFAOYSA-N 341.323 1.910 30 40 EDEB N#CCCN(C(=O)CCC(=O)NC[C@H]1CCOC1)c1ccccc1 65553432 UIAJLHXQQVALCO-OAHLLOKOSA-N 329.400 1.866 30 40 EDEB CN(CC#N)C(=O)c1ccc([N+](=O)[O-])cc1I 72072123 DIPBFGGPDGLCDW-UHFFFAOYSA-N 345.096 1.795 30 40 EDEB CC/N=C(\NCc1nncn1C)NC[C@H](C)c1ccc(F)c(F)c1 96450235 JOBLJAAXAMHQCO-NSHDSACASA-N 336.390 1.952 30 40 EDEB CCn1cnnc1CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1 44943779 OYCNAZZRTXAFSK-UHFFFAOYSA-N 339.403 1.097 30 40 EDEB C[C@H](Oc1cccc(C#N)c1)C(=O)NCCC(=O)Nc1ccncc1 69844009 HXILHARSAVCNLB-ZDUSSCGKSA-N 338.367 1.866 30 40 EDEB C=CCSCCNC(=O)NCC[C@@]1(O)C(=O)Nc2ccccc21 1615589581 ZCAGWNSHHCVHIT-INIZCTEOSA-N 335.429 1.435 30 40 EDEB COc1ccc(/C=N/NC(=S)N[C@H]2CN3CCC2CC3)cc1OC 1657159 NGOICTBZSSOOAK-XKYMITNMSA-N 348.472 1.596 30 40 EDEB CC1(C)OB(c2ccc(C(=O)NC3=NCCS3)cc2)OC1(C)C 2297736027 GFYYHUAPFWYTIR-UHFFFAOYSA-N 332.234 1.818 30 40 EDEB C=CCn1/c(=N/C(=O)CC)sc2cc(S(N)(=O)=O)ccc21 100874809 UACCDEUDCRHRPE-SQFISAMPSA-N 325.415 1.374 30 40 EDEB C[C@](O)(C#Cc1ccccc1)CN[C@H](Cc1ccc(O)cc1)C(=O)O 3168776 XTSWXSHBJCZNHD-QUCCMNQESA-N 339.391 1.780 30 40 EDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 104052305 VKYNYPBNPCWUIW-PQCRHDSQSA-N 327.296 1.575 30 40 EDEB Cc1nnc(N2CCN(CC(=O)NC(C)(C)C)CC2)c(C#N)c1C 24054149 MAXBLLMRSYUNSD-UHFFFAOYSA-N 330.436 1.002 30 40 EDEB N#Cc1ccc(NC(=O)CN2CCN(c3nccs3)CC2)cc1 57463445 VRDSUSOCENRJJQ-UHFFFAOYSA-N 327.413 1.775 30 40 EDEB Cc1ccc(C)c(OC[C@H](O)Cn2nc(C)c(C)c(C#N)c2=O)c1 12766219 LSOMVSQJRBMAHI-OAHLLOKOSA-N 327.384 1.789 30 40 EDEB O=C(Cn1cncn1)N/C=N/OCc1ccc(Cl)cc1Cl 4001928 FLCLQUSQGBGOEX-UHFFFAOYSA-N 328.159 1.861 30 40 EDEB COCCOc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cn1 72275940 HOQGADPHLVVTPR-UHFFFAOYSA-N 333.369 1.779 30 40 EDEB C[C@H](C(=O)N1CCCCC1)N1CCN(c2ncccc2C#N)CC1 78255976 CDVYKWYRYZQXBR-OAHLLOKOSA-N 327.432 1.476 30 40 EDEB CCN1CCN(C[C@@H](C)CNC(=O)CCc2ccc(C#N)cc2)CC1 75572750 WCFMLQBPKOXXNV-KRWDZBQOSA-N 342.487 1.881 30 40 EDEB N#C[C@@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1 218153676 RFRZFSVAYUZOFH-IXDOHACOSA-N 342.376 1.576 30 40 EDEB CCOC(=O)/C(=C/N[C@H](C)CO)C(=O)c1cc(F)c(F)c(F)c1F 138171810 KMWSNHYFQHCILB-AJQDLKILSA-N 349.280 1.843 30 40 EDEB COc1ccnc(N2CCCN(C(=O)C#Cc3ccccc3)CC2)n1 195533155 BXNRNIJCAQBYJR-UHFFFAOYSA-N 336.395 1.576 30 40 EDEB Cn1cc(Oc2ccccc2/C(O)=N/CCCc2nc(O)n[nH]2)cn1 330031881 FKROEDGXABHHCT-UHFFFAOYSA-N 342.359 1.974 30 40 EDEB CN(C)C(=NCCNS(=O)(=O)c1ccc(Cl)s1)N(C)C 97229522 YQJIHIHCGLKNHV-UHFFFAOYSA-N 338.886 1.159 30 40 EDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 251235588 RREDZGKKYHEPHL-LRHOFQCNSA-N 342.486 1.682 30 40 EDEB CCOC(=O)c1cc(S(=O)(=O)N[C@@H](C)C#N)c(F)cc1Cl 585129807 XKMNMSXORXMWAZ-ZETCQYMHSA-N 334.756 1.846 30 40 EDEB Cc1ccn2cc(CNS(=O)(=O)c3cccc(C#N)c3)nc2c1 58246027 YKCUBSARWZSJAT-UHFFFAOYSA-N 326.381 1.993 30 40 EDEB N#Cc1cccnc1N1CCN(c2nccc(N3CCCC3)n2)CC1 730106514 ILASJRDZPKDNES-UHFFFAOYSA-N 335.415 1.670 30 40 EDEB NC(=O)c1ccccc1OCC#CCNC(=O)CCc1ccccc1 85558810 CITIATTZPGFIOI-UHFFFAOYSA-N 336.391 1.917 30 40 EDEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)C1=COCCO1 100780129 CYSDVQCWYHISNH-UVTDQMKNSA-N 329.352 1.792 30 40 EDEB biogenic CN(CCn1cc(C#N)cn1)C[C@@H](c1cccs1)N1CCOCC1 72296412 MMONYEFKTNXTSM-INIZCTEOSA-N 345.472 1.822 30 40 EDEB C=CCNC(=O)CN1CCC(C(=O)NCCc2cccs2)CC1 58379799 STLBMPWIUXWTNA-UHFFFAOYSA-N 335.473 1.421 30 40 EDEB CCCCCCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 2286036 UCCDEZCMCIYQAM-UHFFFAOYSA-N 349.435 1.230 30 40 EDEB N#Cc1cc(S(=O)(=O)N[C@@H]2CCCS(=O)(=O)C2)ccc1Cl 69737296 RKSCXPXOIYDCJW-SNVBAGLBSA-N 348.833 1.067 30 40 EDEB CCCC(=O)NCC(=O)[C@@H](C#N)c1nc2cc(Cl)ccc2c(=O)[nH]1 72275850 BSNDXMHHKDYVEY-LLVKDONJSA-N 346.774 1.669 30 40 EDEB C=CCNC(=O)CN1CCCN(CC(=O)NCC=C)c2ccccc21 71912096 ZLFAJFDASDDFEU-UHFFFAOYSA-N 342.443 1.308 30 40 EDEB N#Cc1ccc(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)nc1 96433479 RYYCVGJVGFPSMN-UHFFFAOYSA-N 339.380 1.999 30 40 EDEB CC[C@@H]1CN2CCC[C@H]2CN1C(=O)C(=O)Nc1cc(C#N)ccc1C 249239589 WMQVBBDIFWZKBD-CVEARBPZSA-N 340.427 1.890 30 40 EDEB CN(C)CC(=O)N1Cc2cccn2C[C@@H](Oc2ccc(C#N)cn2)C1 247984138 KENCVHNEWMHZJC-MRXNPFEDSA-N 339.399 1.106 30 40 EDEB N#Cc1ccc(F)c(CNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)c1 80793613 PJJDWFULWFKVNY-AWEZNQCLSA-N 341.342 1.955 30 40 EDEB COc1ccc(-c2nc(C#N)c(N[C@H]3CCS(=O)(=O)C3)o2)cc1 27562488 RKNIGXAVLIYQJW-NSHDSACASA-N 333.369 1.821 30 40 EDEB C#CCNC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2C)C1 30556100 UVGYJLSVLUYZDO-NSHDSACASA-N 335.201 1.860 30 40 EDEB COC(=O)c1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccco2)cc1 808108 JXXOVPUEJPIFSZ-ZDUSSCGKSA-N 327.292 1.932 30 40 EDEB CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 100622862 PYIDGJJWBIBVIA-OBVSXPTNSA-N 348.480 1.724 30 40 EDEB C[C@@H]1CN(C(=O)COC(=O)CCc2ccc(C#N)cc2)C[C@@H](C)O1 12954217 VFBRRUNHJPQBMI-ZIAGYGMSSA-N 330.384 1.670 30 40 EDEB C=CCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(C)ccc4N3[C@@H](C(C)=O)[C@@H]2C1=O 13689263 MRCAHFUVKMSZEB-MLHJIOFPSA-N 336.391 1.955 30 40 EDEB N#Cc1c(NC(=O)C[C@H]2SC(=N)NC2=O)sc2c1CCCC2 5829927 UIQLTFGWNIGNAW-SNVBAGLBSA-N 334.426 1.994 30 40 EDEB C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)N1CCCC1 7564466 YTPIPQXHXCVQNW-GFCCVEGCSA-N 329.356 1.706 30 40 EDEB C#CCN(Cc1csc(-c2ccccn2)n1)[C@@H]1CCS(=O)(=O)C1 89261653 DLWBMVCSZMHLOJ-CQSZACIVSA-N 347.465 1.827 30 40 EDEB N#Cc1ccc(N2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)nc1 78772566 OMDHSCAXSAXCLG-SFHVURJKSA-N 347.422 1.881 30 40 EDEB N#CCC[C@H](C#N)CN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2C1=O 195555979 AUCCAHGUNMKOEU-IKGGRYGDSA-N 336.395 1.547 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)c2ccccc2CS1(=O)=O 58294956 PCQMJWNOUVMENW-MRXNPFEDSA-N 349.412 1.027 30 40 EDEB CCOC[C@@H]1CN(c2nnc(C)c(C)c2C#N)C[C@H]1c1cnn(C)c1 585655507 YGYBOYATIVZRTP-RDJZCZTQSA-N 340.431 1.955 30 40 EDEB C/C(=N\NC(=S)N1CCN(c2ccccn2)CC1)c1nccs1 16940502 YEZYPWUWHPJFLE-LDADJPATSA-N 346.485 1.959 30 40 EDEB N#CCSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1 4358470 RPVNWJUUFCTPLI-UHFFFAOYSA-N 338.396 1.712 30 40 EDEB N#Cc1cccc(N2C[C@]3(CCN(C(=O)c4cc[nH]n4)C3)CC2=O)c1 2055812494 YFBWTCQFBYGIGI-GOSISDBHSA-N 335.367 1.551 30 40 EDEB CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1sc2c(c1C#N)CCC2 44356986 YPKDLPSFCLNQPA-LLVKDONJSA-N 339.442 1.471 30 40 EDEB Cn1cc(C[C@H]2CC(=O)N(Cc3cn4ccccc4c3C#N)C2=O)cn1 101443014 FWJRRUVPEQSUSW-AWEZNQCLSA-N 347.378 1.662 30 40 EDEB CC1CCN(C(=O)CN2CCN(c3cc(C#N)ccn3)CC2)CC1 29444254 FOHHGIPWPDWVJH-UHFFFAOYSA-N 327.432 1.334 30 40 EDEB CC(=O)[C@@H]1[C@H](c2ccc(C#N)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 11859550 SEXUTSYPLWBXMO-MDZLAQPJSA-N 327.262 1.368 30 40 EDEB CCOc1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cn1 45079531 YPIIGSQQNZNJKD-UHFFFAOYSA-N 337.383 1.709 30 40 EDEB N#Cc1ncn(Cc2nc3ccccc3c(=O)n2Cc2ccco2)n1 14144418 LKRWIGOSINPGKE-UHFFFAOYSA-N 332.323 1.549 30 40 EDEB CC(C)C(=O)N1CCN([C@@H](C)C(=O)Nc2cccc(C#N)c2)CC1 14116805 SZPCQWLGDVLWGC-AWEZNQCLSA-N 328.416 1.685 30 40 EDEB Cc1cc(N/N=C/c2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)n1 4837410 JLTCGROZNMUZKC-GZTJUZNOSA-N 342.359 1.976 30 40 EDEB N#CCCN(C(=O)COC(=O)c1ccc[nH]c1=O)c1ccccc1F 15879405 ZPUGQNWDNFVPJC-UHFFFAOYSA-N 343.314 1.618 30 40 EDEB CS(=O)(=O)/N=C(\O)Cc1csc(-c2ccc3c(c2)OCO3)n1 71892360 KATOJNBDCFMUTR-UHFFFAOYSA-N 340.382 1.997 30 40 EDEB COc1cccc([C@@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c1OC 55242846 VHBNTTLDFXCBBD-FVQBIDKESA-N 342.355 1.138 30 40 EDEB CCOC(=O)[C@@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C 5650675 SRVFFFJZQVENJC-MELADBBJSA-N 342.436 1.010 30 40 EDEB biogenic C=C[C@H](C)NC(=O)N1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 128272387 VCYZFAJCWKSBSB-OAGGEKHMSA-N 336.480 1.393 30 40 EDEB OC[C@@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1 17970359 IKUNLGFTFBMATL-OGGSAARZSA-N 328.372 1.267 30 40 EDEB C=C[C@]1(C)C=C2C(=O)C3=C4[C@](C)(CCC[C@]4(C)[C@]2(O)[C@H](O)C1)[C@@H](O)O3 514287756 DVIBNAPGGXYIPD-NYYPNTTKSA-N 346.423 1.983 30 40 EDEB biogenic,in-vitro C=CCNC(=O)NC(=O)COC(=O)COc1ccc2c(c1)CCC2 4439150 AWLWTBBMERMLSP-UHFFFAOYSA-N 332.356 1.109 30 40 EDEB Cc1cc(N2CCCN(c3ccc(C#N)nn3)CC2)n2nc(C)cc2n1 2086968221 LKEOYCMYIYRFAT-UHFFFAOYSA-N 348.414 1.725 30 40 EDEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=N 92547 SQDXYBBUJILGGE-UHFFFAOYSA-N 328.335 1.444 30 40 EDEB CC(C)NC(=O)[C@@H](C#N)C(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O 101080260 UFTXYPBDSQMOGC-LBPRGKRZSA-N 343.383 1.377 30 40 EDEB N#Cc1ccccc1CSCCNC(=O)CCSCC(N)=O 23073925 AARKACBBJFABNN-UHFFFAOYSA-N 337.470 1.516 30 40 EDEB CCOC(=O)C1=C(C(C)=O)[C@H](c2csc(CC)n2)NC(=S)N1 102761918 YIDFACWLHUYILD-NSHDSACASA-N 339.442 1.631 30 40 EDEB Cc1cc(C)n(C[C@@H]2CN(CC(=O)N[C@](C)(C#N)C3CC3)CCO2)n1 106665960 MKHSJSPUCPBUHX-FUHWJXTLSA-N 345.447 1.009 30 40 EDEB CC/N=C(/NC[C@H]1CN(C)CCN1C)N(C)Cc1cccc(OC)c1 97013878 LMVYPTFMWVZKLD-KRWDZBQOSA-N 347.507 1.338 30 40 EDEB N#Cc1ccccc1OCC(=O)Nc1ccc(N2CCOCC2)nc1 44894977 ZNPRWCVTXCRLML-UHFFFAOYSA-N 338.367 1.807 30 40 EDEB CC/N=C(/NCCCc1nc(C)no1)NCCCn1nc(C)cc1C 95959579 DZRPREPRXHBACB-UHFFFAOYSA-N 347.467 1.769 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)N(CC)CCC2CC2)c1 95940535 JCHGDMNXYYXMFW-UHFFFAOYSA-N 334.441 1.860 30 40 EDEB O=C(O)COc1ccccc1C=Nn1c(O)nc2ccccc2c1=O 409359036 MDMMNNWCKPPJIM-UHFFFAOYSA-N 339.307 1.448 30 40 EDEB Cc1ncsc1C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O 192128581 JUDILOADPNSWCZ-AWEZNQCLSA-N 340.408 1.854 30 40 EDEB N#Cc1ccc(N2C[C@]3(CCN(C(=O)c4cnccn4)C3)CC2=O)cc1 96238852 CGFVMWUJSJJHFB-LJQANCHMSA-N 347.378 1.617 30 40 EDEB CCOc1ccc([C@@H]2[C@@H](C#N)C(=O)NC(=O)[C@H]2[n+]2ccccc2)cc1 245333858 BJIJMXKYKCHKOY-ZACQAIPSSA-O 336.371 1.494 30 40 EDEB N#Cc1cccc(OCC(=O)N2CCC(CN3CCOCC3)CC2)c1 53569759 RFQGVHZQQCGWOX-UHFFFAOYSA-N 343.427 1.508 30 40 EDEB N#Cc1ccc(CN2CCO[C@@H](C(=O)N3CCCCC3)C2)c(F)c1 1888901261 OLDCIVIPJAKXEV-QGZVFWFLSA-N 331.391 1.911 30 40 EDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cc(OC)ccc1OC 4095227 SRFLTTUAMUXHEH-HNNXBMFYSA-N 335.356 1.635 30 40 EDEB COC[C@@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(Br)cc1 103502886 RPFKMHMLBNRJPG-BXKDBHETSA-N 339.189 1.923 30 40 EDEB N#C[C@H](C(=O)NC[C@H]1CCCO1)C(=O)c1ccccc1OC(F)F 103502340 IPQDAWOHHLQUSB-PWSUYJOCSA-N 338.310 1.906 30 40 EDEB CN(C)S(=O)(=O)c1ccc(=O)n(CCOc2cccc(C#N)c2)c1 47368663 ZTUGQIUJSULUHU-UHFFFAOYSA-N 347.396 1.049 30 40 EDEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=O 2334088 NFMYQEMGKKFYKH-UHFFFAOYSA-N 329.319 1.324 30 40 EDEB CCCN(CC(=O)OC)S(=O)(=O)c1ccc(Cl)c(C#N)c1 48369063 CCAKRRFTVVZQMS-UHFFFAOYSA-N 330.793 1.785 30 40 EDEB CC[S@@](=O)c1ccccc1C(=O)OCC(=O)NC1(C#N)CCCC1 5219215 DAXVYANUCSJWBO-DEOSSOPVSA-N 348.424 1.923 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 5516145 VVVWBRWJFUPBDB-PNZORISLSA-N 344.845 1.961 30 40 EDEB COc1cc(C#N)ccc1OCC(=O)N1CCN2CCCC[C@H]2C1 71839909 UKTZRXWWJCSZNI-HNNXBMFYSA-N 329.400 1.642 30 40 EDEB C[C@@]12CCC(=O)N1[C@H](/C(O)=N/c1nc3ccc(F)cn3n1)CS2 80814065 AWRNMKIMVFNEGE-LKFCYVNXSA-N 335.364 1.910 30 40 EDEB COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)NC(C)C)S2)cc1 16786978 PYLYYGQXLVNYRT-YRUBURHZSA-N 348.428 1.531 30 40 EDEB CCCCCCCCCNC(=O)C(=O)NCCCN1CCOCC1 408708283 XFQVBLWREUIATE-UHFFFAOYSA-N 341.496 1.692 30 40 EDEB N#Cc1cc(S(=O)(=O)/N=C(\O)CCN2CCCC2=O)ccc1F 66737132 WBJNZADQXBILAU-UHFFFAOYSA-N 339.348 1.355 30 40 EDEB N#CCNC(=O)CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1 60336273 VTINDYXRXSVQES-UHFFFAOYSA-N 336.417 1.058 30 40 EDEB COc1ccc(-n2cc(CNC(=O)C3(C#N)CCCC3)nn2)cc1 87424152 MUIWBWGWMBMEAO-UHFFFAOYSA-N 325.372 1.976 30 40 EDEB Cc1cc(Br)c(NC[C@@H]2CC(C(N)=O)=NO2)c(C#N)c1 585132905 FXMVWVHNLMKFON-VIFPVBQESA-N 337.177 1.671 30 40 EDEB CN(c1cccc(C#N)n1)C1CN(c2ccc3nnc(C4CC4)n3n2)C1 1565520875 WXLAMCFXAFBBMN-UHFFFAOYSA-N 346.398 1.593 30 40 EDEB C=CCNC(=O)CSc1nc(O)cc(=O)n1-c1cccc(C)c1 17086435 ZGVXUIVEHOAXGZ-UHFFFAOYSA-N 331.397 1.641 30 40 EDEB Cc1ccc(S(=O)(=O)OC[C@H]2OCO[C@H]2[C@H]2OCO[C@H]2C)cc1 1756941 VHTHZOXZJWJYKP-PMOUVXMZSA-N 344.385 1.203 30 40 EDEB C=C(CO)C(=O)O[C@H]1CC(=C)[C@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 4098181 KHSCYOFDKADJDJ-UTQGOSHXSA-N 346.379 1.058 30 40 EDEB in-man N/C(=N/OCC(=O)N1CCc2ccc([N+](=O)[O-])cc21)C1CCCC1 77375880 HXCIIKIOOSVYEH-UHFFFAOYSA-N 332.360 1.963 30 40 EDEB C=C(Br)CNC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 103845771 PKLQSXSLEUHNQU-PHIMTYICSA-N 343.221 1.577 30 40 EDEB C=CCO[C@@H](C)C(=O)N1CCCN(Cc2ncc(Cl)n2C)CC1 69706969 PIEGFBCKWZBMID-ZDUSSCGKSA-N 340.855 1.699 30 40 EDEB C#CCNC(=O)CN1CCCN(c2nc3ccccc3s2)CC1 69702317 BIMZAZVHOLQJKM-UHFFFAOYSA-N 328.441 1.558 30 40 EDEB CCc1cccc(CC)c1NC(=O)CO/N=C(/N)CN1CCOCC1 69973734 NKFIFDGJJLANBA-UHFFFAOYSA-N 348.447 1.371 30 40 EDEB N#Cc1ccc(CN2CCN(C(=O)Cc3ccncc3)CC2)c(F)c1 96005961 HNSLIMNJVNTHKY-UHFFFAOYSA-N 338.386 1.979 30 40 EDEB COC(=O)[C@@H](NC(=O)c1cc(C#N)cn1C)c1cc(C)c(O)c(C)c1 96011912 WASDYMXPMKTYIN-HNNXBMFYSA-N 341.367 1.863 30 40 EDEB N#Cc1cccc(N[C@H]2CO[C@]3(CCN(S(=O)(=O)C4CC4)C3)C2)n1 96047704 HPRCLJZAEXJTAS-CZUORRHYSA-N 348.428 1.091 30 40 EDEB N#Cc1ccc(F)c(NS(=O)(=O)c2cnn([C@H]3CCOC3)c2)c1 585128412 ANTKNLFNYOJGSW-NSHDSACASA-N 336.348 1.656 30 40 EDEB CC(C)(C(=O)NCC#N)S(=O)(=O)c1ccc(Br)cc1 69451184 NSAUUKIMZAXFLW-UHFFFAOYSA-N 345.218 1.641 30 40 EDEB C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O 101885742 IXORZMNAPKEEDV-UESDVKKNSA-N 346.379 1.027 30 40 EDEB biogenic C=CCN(CC(=O)NC(=O)NC)Cc1ccc(Br)s1 57350888 RHXJHPORMDVQSF-UHFFFAOYSA-N 346.250 1.954 30 40 EDEB C=CCNC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O 36614648 ZLOBWJCPYLPRMI-UHFFFAOYSA-N 327.319 1.024 30 40 EDEB O=C1/C(=C\c2ccncc2)N(CCO)S(=O)(=O)c2ccccc21 13689836 DZTOXWCTJMLVLT-SDNWHVSQSA-N 330.365 1.302 30 40 EDEB O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1/C=N\Cc1ccccn1 408528138 RUYZKOTWYLVHDL-MFCJACLGSA-N 340.383 1.536 30 40 EDEB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)NC1(C#N)CCCCC1)C2=O 5168074 KGUPEWDANZNQJX-UGSOOPFHSA-N 346.431 1.830 30 40 EDEB C[C@H](NC(=O)CCSc1ccc(C#N)cc1)C(=O)N1CCOCC1 69558234 IISRZBXPONZYQS-ZDUSSCGKSA-N 347.440 1.404 30 40 EDEB COC(=O)[C@@H](CNC(=O)c1cc(C#N)cn1C)Cc1ccccc1C 89689317 XGHOXRNBKVWIPE-MRXNPFEDSA-N 339.395 1.967 30 40 EDEB N#CC1(C#N)N[C@@H](c2cccnc2)C(C#N)(C#N)N[C@H]1c1cccnc1 22922405 BBHKXLCESJQZKQ-HOTGVXAUSA-N 340.350 1.024 30 40 EDEB CC(C)(C)OC(=O)N1CCN(c2ncccc2C#N)[C@@H](C(=O)O)C1 72202852 ULLZSPOIOWJPPH-GFCCVEGCSA-N 332.360 1.464 30 40 EDEB Cc1nc(N2CCCC2)cc(N2CCN(c3ccc(C#N)cn3)CC2)n1 1888843861 MGCDZKXNMYGEFK-UHFFFAOYSA-N 349.442 1.979 30 40 EDEB Cc1ccc(C#N)c(N2CCC(N(C)S(=O)(=O)C3CC3)CC2)n1 2087139261 PVWUAOFMFCTVKK-UHFFFAOYSA-N 334.445 1.655 30 40 EDEB COc1ccc(CNC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1 7615975 YYZAJAUQTIMLRF-UHFFFAOYSA-N 325.368 1.662 30 40 EDEB CC(C)(C)OC(=O)NCCCCNC(=O)ON1C(=O)CCC1=O 2570015 XLYQODSXGANGRY-UHFFFAOYSA-N 329.353 1.082 30 40 EDEB C=CCNC(=O)COC(=O)[C@H](C)N1CCN(c2ccc(F)cc2)CC1 69967976 AFHLBHIUSGQIHP-AWEZNQCLSA-N 349.406 1.182 30 40 EDEB CC(=O)NS(=O)(=O)c1ccc(/N=C\c2ccc3c(c2)OCO3)cc1 104168914 FRTAJXFWMBFUTP-MFOYZWKCSA-N 346.364 1.991 30 40 EDEB CCOC(=O)C[n+]1cnn(CC(=O)c2ccc(Cl)cc2Cl)c1 1822209 BXUJOYTYIWCXKQ-UHFFFAOYSA-N 343.190 1.923 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnnn1-c1ccccc1 3504039 AXFBWAMSFCKDRX-HNNXBMFYSA-N 330.417 1.809 30 40 EDEB CN(C)[C@H](CNC[C@H]1CNc2c(C#N)cnn2C1)c1cccs1 65593688 WTMDVUAHXIEDII-GXTWGEPZSA-N 330.461 1.750 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 5488634 KZUBXBGKDKMCLD-UTBUBNTNSA-N 344.845 1.961 30 40 EDEB C=C(C)CN(CC)C(=O)[C@H](C)N[C@H]1CCN(S(C)(=O)=O)C[C@@H]1C 78897008 COSNXWPVMJZGPQ-KKUMJFAQSA-N 345.509 1.059 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C[C@H](O)[C@H]2CCCO2)CC1 79076611 OXDVMTSAUGJMRX-DLBZAZTESA-N 346.387 1.128 30 40 EDEB Cc1cc(F)cc(C#N)c1S(=O)(=O)N1CCCC[C@@H]1C(=O)O 600889787 JUPDMPVIMPITAL-GFCCVEGCSA-N 326.349 1.634 30 40 EDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(N(C)C)cc1 4710339 AOEABQAEZXWEEX-OAHLLOKOSA-N 340.387 1.757 30 40 EDEB N#Cc1cccnc1N1CC(Cn2nc(-c3ccncc3)ccc2=O)C1 585605672 FSGGSKRJJWSDJS-UHFFFAOYSA-N 344.378 1.708 30 40 EDEB CC(=O)C1=C(C(=O)O)O[C@@H]2[C@@H](C)[C@](C)(C1=O)[C@H]1CCCC[C@H]1[C@H]2O 2332242405 OMDIVVYXONTLAS-JLHJLURPSA-N 336.384 1.705 30 40 EDEB CN(CCC(=O)OCC(=O)N(CCC#N)CCC#N)c1ccccc1 69951113 TWFAHNVQDFMASF-UHFFFAOYSA-N 342.399 1.712 30 40 EDEB C=CCNC(=O)CN1CCN(C[C@](C)(O)c2ccc(C)cc2)CC1 69656920 KSDIZGYOXWRESX-IBGZPJMESA-N 331.460 1.122 30 40 EDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 5516054 SVQSNYGTNLQSJG-LQTLPLJTSA-N 342.417 1.837 30 40 EDEB CS(=O)(=O)c1ccc(-c2nnn(Cc3ccccc3C#N)n2)cc1 6755560 CDRQQWZFPOJFGX-UHFFFAOYSA-N 339.380 1.664 30 40 EDEB CNS(=O)(=O)CC(=O)N[C@H](C#N)c1cccc(Cl)c1Cl 83088732 PMILMKKSDCNOKB-SECBINFHSA-N 336.200 1.223 30 40 EDEB CN(Cc1ccccc1)C(=O)CN/C(=N/C1CC1)NC[C@H]1CCCO1 72749216 YSVJVOIKTGLGQB-QGZVFWFLSA-N 344.459 1.522 30 40 EDEB C=CCNC(=O)NC(=O)CN(CCCO)[C@@H]1CCc2ccccc21 71907414 MSPUCUZXVHRLBN-MRXNPFEDSA-N 331.416 1.370 30 40 EDEB Cn1nnnc1/N=C(\O)NC1CCN(Cc2ccc(F)cc2)CC1 95996408 IVDNSYVXOPFTTB-UHFFFAOYSA-N 333.371 1.149 30 40 EDEB Cc1ccc(N2C(=O)NC(=O)[C@H](/C=N\Cc3ccccn3)C2=O)cc1 408526984 IMSLOCJXSJADBW-VUQQOUJSSA-N 336.351 1.860 30 40 EDEB COC(=O)C(C(=O)CSc1nc(C)n[nH]1)=C1Nc2ccccc2N1 31794006 SWJPEBAPWJYKPN-UHFFFAOYSA-N 345.384 1.697 30 40 EDEB N#CC1(C(=O)N2CCCn3cnc(CN4CCCC4=O)c3C2)CC1 96259415 LKGFMWFKOKRUBV-UHFFFAOYSA-N 327.388 1.042 30 40 EDEB C[C@H](C#N)CN(C)S(=O)(=O)N1CCc2ccccc2[C@H]1C(=O)O 596027190 QSFOSIQZVRZYJX-RISCZKNCSA-N 337.401 1.007 30 40 EDEB COCCN(CCC#N)S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] 69737796 AWTUTHWWKIWLEF-UHFFFAOYSA-N 347.780 1.799 30 40 EDEB C=CCC1(C(=O)O)CN(S(=O)(=O)c2cc(C(=O)O)sc2C)C1 1616036355 KDMFUPACAOLXTO-UHFFFAOYSA-N 345.398 1.406 30 40 EDEB CC1=C(N/N=C2\C(=N)NC(=O)NC2=O)C(=O)[C@@H](c2ccccc2)[C@H]1C 1554504414 BORUKRGYJDKQGW-SCJGVZRJSA-N 339.355 1.025 30 40 EDEB COC1(OC)[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1(OC)OC 340844 IQPYJCAPKXFZMJ-CYBMUJFWSA-N 347.327 1.704 30 40 EDEB CCc1cnc(CN(C)[C@@H]2CCN(CCn3cc(C#N)cn3)C2)o1 76047775 XXLFHFIWHSIMEA-OAHLLOKOSA-N 328.420 1.511 30 40 EDEB Cc1n[nH]c([C@@H]2CN(C(=O)[C@H](C)Oc3ccccc3C#N)CCO2)n1 76045119 XVRHNOSUZZKPPW-NHYWBVRUSA-N 341.371 1.352 30 40 EDEB Cn1ncc2c(SCC(=O)NC3(C#N)CCCCC3)ncnc21 11681685 IIBNBUXJDVOQCD-UHFFFAOYSA-N 330.417 1.798 30 40 EDEB CC(C)c1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C)cc1 5208299 XNNLGBIMKUUHKJ-GIJQJNRQSA-N 340.387 1.530 30 40 EDEB N#CCCN(CCC#N)C(=O)COc1ccc(Cl)cc1C(N)=O 14112697 QLFAPYWTGKSMBW-UHFFFAOYSA-N 334.763 1.474 30 40 EDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 6659949 JMKLQBRZYXNQTQ-LQTLPLJTSA-N 335.410 1.202 30 40 EDEB N#CCn1c(CN2CCC[C@@H]2Cn2cccn2)nc2ccccc2c1=O 71879619 ISCOOHKBKBROCP-OAHLLOKOSA-N 348.410 1.781 30 40 EDEB CC(C)NC(=O)[C@H](C)N1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 97144779 SAACBGSSGKWQPS-ZDUSSCGKSA-N 345.403 1.502 30 40 EDEB C[C@@H](OC[C@H](O)CNC(=O)c1ccc(C#N)cn1)c1ccccc1 95393952 PYSLCTNJQKFXMY-CZUORRHYSA-N 325.368 1.822 30 40 EDEB O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1/C=N/Cc1ccccn1 408528132 RUYZKOTWYLVHDL-COZLJXMDSA-N 340.383 1.536 30 40 EDEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)COC 217529797 GMVHAOJINODKAG-JTQLQIEISA-N 328.390 1.296 30 40 EDEB CC(=O)N[C@@H]1CC[C@@H](C(F)(F)F)N(C(=O)c2ccc(C#N)cn2)C1 565613432 PDZUVIVNVZYJRM-YPMHNXCESA-N 340.305 1.625 30 40 EDEB C=CCC[C@@H](O)CN1CCN(c2nccc(C(F)(F)F)n2)CC1 96473612 RLNIAEKPMNGIKT-GFCCVEGCSA-N 330.354 1.945 30 40 EDEB N#CC1(CS(=O)(=O)N2CCCN3c4ccccc4C[C@@H]3C2)CC1 290123111 GWNLDXVDSHZGAR-OAHLLOKOSA-N 331.441 1.757 30 40 EDEB [O-][n+]1onc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc21 162841 SXGVQFIEPJOLAR-LZYBPNLTSA-N 331.332 1.921 30 40 EDEB C=CCn1nnnc1S[C@@H](C)C(=O)N1CCc2sccc2C1 52910480 WLMZOOJTWFPJJS-JTQLQIEISA-N 335.458 1.986 30 40 EDEB N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccccc3O)S2)CC1 12436994 JCOXHHFMRVDABM-QINSGFPZSA-N 342.424 1.894 30 40 EDEB CN(C(=O)CN1CCN(c2ncccn2)CC1)C1(C#N)CCCCC1 34871921 IHYPUCWBAGOBNR-UHFFFAOYSA-N 342.447 1.283 30 40 EDEB NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O 2130225 SNEYFWTWSCBEME-SOFYXZRVSA-N 339.303 1.896 30 40 EDEB biogenic CCOc1ccccc1/C(O)=N/S(=O)(=O)c1ccc(C(N)=O)cc1 48509761 FYUZNDMCABCPBI-UHFFFAOYSA-N 348.380 1.878 30 40 EDEB C[C@@H]1C[C@@H](C)CN(CCNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1 69444204 NLRGBQPVIRMTTF-CHWSQXEVSA-N 346.406 1.730 30 40 EDEB N#Cc1ncn(CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n1 14144163 VJUYCWACOHGXML-UHFFFAOYSA-N 344.806 1.148 30 40 EDEB COC[C@H](C)N/C(N)=N/C[C@H](c1ccccc1OC)N1CCCC1 71847205 JVBPHCWONDSTKE-GOEBONIOSA-N 334.464 1.771 30 40 EDEB CCOc1nnc(CN2CCCN(c3ncccc3C#N)CC2)s1 71828207 RBNBXGHJHMBAST-UHFFFAOYSA-N 344.444 1.916 30 40 EDEB CC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)N[C@@H]1C[C@@H]1C 97229775 PZWXICNYARBOLC-XHDPSFHLSA-N 341.452 1.834 30 40 EDEB C#CCOc1ccccc1CN(C)c1nnc(Cl)cc1C(N)=O 95406090 WJTQPWADNRUUIQ-UHFFFAOYSA-N 330.775 1.877 30 40 EDEB COc1cc(C(=O)N2CCN(CC#N)CC2)sc1Br 95442969 RVIHMTFJBHATHO-UHFFFAOYSA-N 344.234 1.801 30 40 EDEB Cn1cc([C@@]2(C)CN(C(=O)NCc3cccc(C#N)c3)CCO2)cn1 89919540 CYBRHBHRFBZUBX-GOSISDBHSA-N 339.399 1.749 30 40 EDEB CCN1CCC[C@@H]1CN/C(N)=N/Cc1ccc(-n2cccn2)cc1 75583750 JLZQUOGRQWRWQN-QGZVFWFLSA-N 326.448 1.761 30 40 EDEB N#Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1 32833838 CFOUKCIEMBPMKK-UHFFFAOYSA-N 332.337 1.822 30 40 EDEB N#Cc1ccc(CCC(=O)NCCCc2cnc3ncnn3c2)cc1 225643986 MSWGQCXJRNAYRL-UHFFFAOYSA-N 334.383 1.678 30 40 EDEB N#CCC[C@H](C#N)CN1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2C1=O 253369305 AUCCAHGUNMKOEU-BRWVUGGUSA-N 336.395 1.547 30 40 EDEB COc1ccccc1CC(=O)Nc1[nH]nc(N2CCOCC2)c1C#N 601732278 BTAWBPZPZLMBOF-UHFFFAOYSA-N 341.371 1.308 30 40 EDEB C=CCCC(=O)NCCN1c2cc(F)ccc2N(C)S1(=O)=O 575614029 ZKAKTIRTTPXUCN-UHFFFAOYSA-N 327.381 1.409 30 40 EDEB CCn1ccnc1[C@@H]1OCC[C@H]1NC(=O)CNc1ccc(C#N)cc1 585141443 URVIPHUOPDCPSJ-NVXWUHKLSA-N 339.399 1.833 30 40 EDEB CC(=O)/N=C1/NC(=O)/C(=C2/C(=O)N(C(C)=O)c3ccccc32)S1 1025691 DJCDBKUJPRKORV-QXMHVHEDSA-N 329.337 1.056 30 40 EDEB Cn1c(NCc2coc(-c3cccs3)n2)c(C#N)c(=O)n(C)c1=O 22195653 ZLFALXLZWKCMMC-UHFFFAOYSA-N 343.368 1.284 30 40 EDEB N#Cc1cccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)c1 3458833 ZFRQYDKSMCYQNY-UHFFFAOYSA-N 326.341 1.335 30 40 EDEB N#Cc1ccccc1N1CCN(CC(=O)NCc2cccnc2)CC1 69967479 MRGIHKRIGDFSEX-UHFFFAOYSA-N 335.411 1.392 30 40 EDEB N#Cc1cccc(CS(=O)(=O)N[C@H](Cc2ccccc2)C(N)=O)c1 69628718 WSXDTDYKNTVODG-MRXNPFEDSA-N 343.408 1.074 30 40 EDEB N#Cc1ncn(CC(=O)N2c3ccccc3NC(=O)C23CCCC3)n1 14144408 PZXLHEBTMBOFSC-UHFFFAOYSA-N 336.355 1.448 30 40 EDEB C=CCn1nnnc1S[C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O 67429553 RRYBXPWBDBQESK-LBPRGKRZSA-N 346.372 1.665 30 40 EDEB C=CC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1 16138267 WQFLTTYGAULLMB-LLVKDONJSA-N 334.357 1.697 30 40 EDEB C#CCN(CCOc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 89261643 AONBZNJVXGZRRE-AWEZNQCLSA-N 327.833 1.841 30 40 EDEB C[C@@H]1CN(C)CCN1C(=O)c1ccc(S(=O)(=O)CCCC#N)cc1 89938539 WPMDXYRZXFFNMR-CQSZACIVSA-N 349.456 1.540 30 40 EDEB CCCCCCCCCNC(=O)C(=O)NCCN1CCOCC1 408707816 RBFFENSTRSCBEA-UHFFFAOYSA-N 327.469 1.302 30 40 EDEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2C)c1 32501604 NYWDGACJOVQYSB-SAFUZZNQSA-N 338.454 1.264 30 40 EDEB C#CCCCCC(=O)NS(=O)(=O)c1c(N)cccc1[N+](=O)[O-] 585135790 BHCIFZZHXYYENK-UHFFFAOYSA-N 325.346 1.176 30 40 EDEB C#CCNC(=O)CSCC(=O)Nc1cccc(Br)c1 48911147 UNDHKUWXPITYFJ-UHFFFAOYSA-N 341.230 1.870 30 40 EDEB C=CCNc1nc(C(=O)OCC(=O)N2C[C@H](C)O[C@H](C)C2)cs1 13098852 XKUVYQPXPZXSBT-PHIMTYICSA-N 339.417 1.534 30 40 EDEB CCO/C=N/c1c(COCC)cnn1-c1ncnc2c1cnn2C 4293806 BDNPGNZEEBXZQB-VCHYOVAHSA-N 329.364 1.782 30 40 EDEB COC(=O)CSCC(=O)C(C(=O)OC)=C1Nc2ccccc2N1 21180089 DLDHCPXKHFTFFG-UHFFFAOYSA-N 336.369 1.384 30 40 EDEB CC(C)(C)c1ccc(C(=O)NC(=O)CCn2cnc(C#N)n2)cc1 12911631 MLPSXNAHLVDCEM-UHFFFAOYSA-N 325.372 1.794 30 40 EDEB CCc1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5196163 HARUPKVEIJCNCL-JHBCDZEYSA-N 338.454 1.870 30 40 EDEB O=C1NC(=O)C(=NNc2ccc(Br)c(Cl)c2)C(=O)N1 6453088 YLCZIUWSOUNVEZ-UHFFFAOYSA-N 345.540 1.236 30 40 EDEB COc1ccc(CC(=O)O/N=C(/N)c2ccc(C)n2C)cc1OC 4784834 DMYCIWPFQSQMNN-UHFFFAOYSA-N 331.372 1.757 30 40 EDEB N#CCCN(CCC#N)C(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 4815911 KISJXPQHNJTOQP-ZDUSSCGKSA-N 328.347 1.835 30 40 EDEB CN1CCC[C@H](N2CCN(c3ccc([N+](=O)[O-])c(C#N)c3)CC2)C1 97144872 VKPBAHLDWDFHBE-INIZCTEOSA-N 329.404 1.683 30 40 EDEB C[C@@H](C(=O)N(C)CCC#N)N1CCC(CN2CCCCC2=O)CC1 72663899 REYUCKKUXVRBFZ-HNNXBMFYSA-N 334.464 1.471 30 40 EDEB Cc1c(C#N)nn(-c2ccccc2)c1NC(=O)CS(=O)(=O)C(C)C 585124504 GGADPBZQVAGPNW-UHFFFAOYSA-N 346.412 1.814 30 40 EDEB COc1cccc(/C=N/n2cnnc2-n2nc(C)cc2C)c1OC 5793235 FPKQMCYOYVDKGH-GIJQJNRQSA-N 326.360 1.980 30 40 EDEB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)CCC#N)c1C 2631505 WCAARFUVVSRHNR-UHFFFAOYSA-N 335.360 1.337 30 40 EDEB CCOC(=O)c1c(C)c2c(n1C)CC/C(=C/N1CCOCC1)C2=O 104154028 JGCDAFFZSYNMJK-QBFSEMIESA-N 332.400 1.855 30 40 EDEB N#CCN(C(=O)Cn1nnn(-c2cccs2)c1=O)c1ccccc1 23107500 KSTXDSVLDQOUJA-UHFFFAOYSA-N 340.368 1.047 30 40 EDEB Cc1ccc(CNC(=O)N2CCN(c3cc(C#N)ccn3)CC2)cn1 44970469 IAAFHPFBVYVUPX-UHFFFAOYSA-N 336.399 1.689 30 40 EDEB O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\N1C(=O)c2ccccc2C1=O 4826592 WGSHMVKWOYSLID-UHFFFAOYSA-N 336.263 1.547 30 40 EDEB CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(C#N)cc1 16084927 HPXGRUYZABZDQF-UHFFFAOYSA-N 347.371 1.957 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nn1cnc2ccccc21 16491074 QDGGELZSVMERLG-UHFFFAOYSA-N 335.367 1.916 30 40 EDEB CCn1c(=O)[nH]c2cc(C(=O)N[C@H](C#N)CC(C)C)ccc2c1=O 69537658 WJSRDAHHYITNJF-LBPRGKRZSA-N 328.372 1.378 30 40 EDEB C#CCOc1ccc(NC(=O)NC[C@@H](C)CN2CCN(C)CC2)cc1 96434747 CBGMZPNFEYSDDD-MRXNPFEDSA-N 344.459 1.704 30 40 EDEB N#CCc1ccc(S(=O)(=O)NC[C@H](O)Cc2ccccc2)cc1 95432989 BSRFVBIGQIERTI-MRXNPFEDSA-N 330.409 1.635 30 40 EDEB C/N=C(\NCc1ncccc1C)NC[C@H]1CN(CC(C)C)CCO1 95963987 YCUKEGCPEPOXMQ-INIZCTEOSA-N 333.480 1.412 30 40 EDEB CC/N=C(/NC[C@H]1CN(C)CCN1C)N1CC[C@H](c2ccccc2)C1 88841516 QBLDMBMBNVWICV-OALUTQOASA-N 343.519 1.687 30 40 EDEB Cc1cc(C)c(CNC(=O)[C@@H](C)Oc2cccc(C#N)c2)c(=O)[nH]1 75123606 RTOKDVPGFGGBJF-CYBMUJFWSA-N 325.368 1.947 30 40 EDEB N#Cc1cc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)ncn1 555812761 VBXXNFKOWVQSIK-UHFFFAOYSA-N 346.394 1.721 30 40 EDEB NC(=O)COc1ccc(/C=N\NC(=S)NCc2ccccc2)cc1 409218148 STQLJZZGVUEIEG-JAIQZWGSSA-N 342.424 1.549 30 40 EDEB C#CC[C@@H](CO)N=c1c(C#N)c[nH]c2c(C)nc(Br)cc12 521398439 HCRJDJVNLBNNNV-NSHDSACASA-N 345.200 1.790 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)CC(=O)NCc1ccco1 27385856 UMCDRNUQOSSXCE-ZDUSSCGKSA-N 341.367 1.693 30 40 EDEB Nn1c(S)nnc1N/N=C1/C(=O)Nc2c(Cl)cc(Cl)cc21 8653158 VXJYRNQPCIYUHD-UHFFFAOYSA-N 344.187 1.356 30 40 EDEB N#CC1(NC(=O)CNc2cccc(-n3cnnn3)c2)CCCCC1 22905886 KQBMKBZOJZXIRM-UHFFFAOYSA-N 325.376 1.417 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 101306238 ARTZLTQBSZAUPN-JMTOIOOESA-N 328.390 1.447 30 40 EDEB C[C@H](C(=O)N1CCOCC1)N1CCN(c2ccc(C#N)cc2F)CC1 58323628 JITWLEBHXASNOH-CQSZACIVSA-N 346.406 1.067 30 40 EDEB C=CCNC(=O)[C@H](C)Nc1ccc(F)c(N2CCCS2(=O)=O)c1 68950420 BRUMPUDGNXYEJH-NSHDSACASA-N 341.408 1.468 30 40 EDEB C#CCCN1CCN(C(=O)[C@@H]2COc3c(cccc3OC)C2)CC1 69520504 NUTNPMLRSDWOFX-INIZCTEOSA-N 328.412 1.414 30 40 EDEB Cn1ncc2c(=O)c(C(=O)N[C@@H](C#N)c3ccccc3F)c[nH]c21 96500519 LLJRAHLJPISLGK-ZDUSSCGKSA-N 325.303 1.395 30 40 EDEB CN(Cc1ccccc1)S(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1c1cnn(C)c1 78556494 YXLUSIMVTZQBCF-LSDHHAIUSA-N 348.428 1.857 30 40 EDEB Cn1nccc1[C@H]1[C@H](Nc2cnc(C#N)cn2)CCC(=O)N1C1CC1 583618230 UMKCTSNHXLFTPN-CXAGYDPISA-N 337.387 1.388 30 40 EDEB N#Cc1cccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)n1 265514219 LBGGZDKNUSBQHW-UHFFFAOYSA-N 328.397 1.464 30 40 EDEB Nc1nonc1C(=O)NCC/N=C/c1cc(Cl)cc(Cl)c1O 2250176 QGMNQDKABONWRH-FZSIALSZSA-N 344.158 1.513 30 40 EDEB C[C@@H]1CC(=O)C2=C(CC[C@]3(O)[C@H](O)c4c(O)cccc4C(=O)[C@]23O)C1 253390312 UTAIBCIOWTVUDJ-AOUGBQSQSA-N 344.363 1.174 30 40 EDEB biogenic,in-vitro CSc1ncc(C#N)c(N2CCn3c(nnc3C(F)(F)F)C2)n1 2086884796 DNVMETQZUXXIEO-UHFFFAOYSA-N 341.322 1.701 30 40 EDEB C[C@](O)(CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1ccco1 75156290 SRPQZAXYPKBXLF-INIZCTEOSA-N 347.758 1.767 30 40 EDEB Cc1cccc(NC(=O)CN2C(=O)/C(=N\C(=N)N)c3ccccc32)c1 32624444 JCRZGADEHVNZAN-JWGURIENSA-N 335.367 1.663 30 40 EDEB CCCCCCCCCC[C@@H]1C(=O)O[C@H](C(=O)O)[C@@]1(O)C(=O)O 104646259 NBMBQDMXBCIEMX-XHBSWPGZSA-N 330.377 1.959 30 40 EDEB biogenic,in-vitro CNC(=O)[C@H](C#N)C(=O)c1cc(C)ccc1I 102768028 VKACKRFJBFATHT-SECBINFHSA-N 342.136 1.668 30 40 EDEB CC(=O)N1CCC[C@H]1C(=O)N1CCCN(c2ncccc2C#N)CC1 56352624 FHTAJGQOMQJGNN-INIZCTEOSA-N 341.415 1.003 30 40 EDEB C[C@H](NC(=O)CO/N=C(/N)Cc1cccnc1)[C@H]1C[C@H]2CC[C@H]1C2 107531891 CBYGPJMIAJWTHW-DARAHFNDSA-N 330.432 1.854 30 40 EDEB C#CCOc1ccc(NC(=O)CNC(=O)NCc2ccco2)cc1 72273286 KRBRUPGZXUGZOX-UHFFFAOYSA-N 327.340 1.730 30 40 EDEB CCN(/N=C/c1ccc(C(F)(F)F)cc1)c1cc(=O)n(C)c(=O)[nH]1 4703200 WTDDSNPNNGSJQK-DJKKODMXSA-N 340.305 1.953 30 40 EDEB COCCN(C)C(=O)[C@H]1CCCN(CCOc2ccc(C#N)cc2)C1 71867505 GOILSEBBCBYAQX-KRWDZBQOSA-N 345.443 1.754 30 40 EDEB CSc1nc(C2CC2)cc(C(=O)N2CCC[C@H](C(N)=O)C2)c1C#N 73493782 ARAVWJYAAJSYEM-NSHDSACASA-N 344.440 1.890 30 40 EDEB CCc1nc2n(n1)C[C@H](/N=C(/O)c1c[nH]nc1[C@@H]1CCOC1)CC2 330337108 SZAXESICNLRWIJ-GHMZBOCLSA-N 330.392 1.387 30 40 EDEB Cc1cc(F)cc(C#N)c1S(=O)(=O)N1CCCC[C@H]1C(=O)O 600889788 JUPDMPVIMPITAL-LBPRGKRZSA-N 326.349 1.634 30 40 EDEB CN(C)c1nccc(N2CCN(Cc3cc(C#N)cs3)CC2)n1 93562874 ZDOKIWGDISLQBC-UHFFFAOYSA-N 328.445 1.798 30 40 EDEB N=C(N/N=C\c1ccc([N+](=O)[O-])o1)N/N=C/c1ccc([N+](=O)[O-])o1 16430344 VXJZHYQPKXHTBR-FUJGBLOQSA-N 335.236 1.171 30 40 EDEB C=CCNC(=O)CN(C)S(=O)(=O)c1ccc(OCC)c(Cl)c1 16692498 PXSNCAGXDHVFBH-UHFFFAOYSA-N 346.836 1.661 30 40 EDEB Cc1c(/N=N/c2ccc(C(=O)O)cc2)c(O)n(CCO)c(=O)c1C#N 100487868 XBHXTLBLOAGSNG-VHEBQXMUSA-N 342.311 1.840 30 40 EDEB N#Cc1ccc(N2CC[C@@H](N3CCN(c4cnccn4)CC3)C2=O)cc1 43783558 VXFAYDYLFJYAKR-QGZVFWFLSA-N 348.410 1.276 30 40 EDEB C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3C/C=C/C)n(C)c1=O 10335225 CGISUIDOPKUCKS-WMADIVHISA-N 342.403 1.416 30 40 EDEB COc1ccc(/C=N/OCC(=O)OCC(=O)NCc2ccco2)cc1 14085388 NGMDXGGZFNDPLS-DJKKODMXSA-N 346.339 1.498 30 40 EDEB CCOC(=O)c1nc[nH]c1N/N=C(/C#N)C(=O)NCc1ccccc1 4635223 OAMKNWUKXNHSLN-MTJSOVHGSA-N 340.343 1.194 30 40 EDEB Cc1ccc(N2CCCc3sc(C(=O)NCCC#N)nc32)nn1 96037476 WQCDOXCKAXMMFI-UHFFFAOYSA-N 328.401 1.969 30 40 EDEB CCCNC(=O)CN1CCC(/N=C(/O)N[C@@H]2CCO[C@H](C)C2)CC1 330594728 BCZJZYRRPZAXSF-UKRRQHHQSA-N 340.468 1.048 30 40 EDEB Cc1n[nH]c([C@H]2CN(C(=O)CCc3ccc(C#N)cc3)CCO2)n1 76045885 QDRDQDHFBHBMOT-OAHLLOKOSA-N 325.372 1.518 30 40 EDEB O=C1CS/C(=N\N=C2/C(=O)Nc3ccc(Br)cc32)N1 3030101 ZIPRDSPIYHNIRW-UHFFFAOYSA-N 339.174 1.324 30 40 EDEB CCN1CCN(CC#CCOC2CCN(c3cnccn3)CC2)CC1 1889078066 BVYWIIIJDTYOMX-UHFFFAOYSA-N 343.475 1.103 30 40 EDEB C=CCNC(=O)NC(=O)CN1CCCN(Cc2cccs2)CC1 30210746 SIQROLLCHTVQRN-UHFFFAOYSA-N 336.461 1.268 30 40 EDEB CC1(C)CN(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CCO1 58248069 ZIHRPNUPHJKKJE-UHFFFAOYSA-N 339.399 1.793 30 40 EDEB N#Cc1nc(CN2C(=O)c3ccccc3C2=O)oc1N1CCOCC1 11614602 YHAXUBWQIJKZFQ-UHFFFAOYSA-N 338.323 1.179 30 40 EDEB CN(Cc1cn2ccccc2c1C#N)CC1CCN(CCO)CC1 69981348 JGPGHSGBESIDNS-UHFFFAOYSA-N 326.444 1.947 30 40 EDEB CCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(F)cc2)n1 13569753 QBZDFOQOVYTMFE-UHFFFAOYSA-N 333.323 1.073 30 40 EDEB CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1Nc1c(C#N)c(=O)n(C)c(=O)n1C 92698955 HYEOFLISMUSCOK-RTXFEEFZSA-N 334.420 1.207 30 40 EDEB CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C#N)cc1 7248616 NSXBPZHZQZEFCO-CYBMUJFWSA-N 342.442 1.146 30 40 EDEB CN(CCN1CCOCC1)Cc1cn(C)nc1-c1ccc(C#N)cc1 96497166 JUWAHQDWNAGIBC-UHFFFAOYSA-N 339.443 1.723 30 40 EDEB N#Cc1ccnc(N2CCN([C@@H]3CCN(c4ccccc4)C3=O)CC2)c1 68803951 KIIDLYFWRDWJRG-GOSISDBHSA-N 347.422 1.881 30 40 EDEB N#CCC[C@@H](C#N)CN1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1=O 97235794 AUCCAHGUNMKOEU-YESZJQIVSA-N 336.395 1.547 30 40 EDEB N#Cc1cnn2cc(CN[C@]3(CO)COc4ccccc4C3)cnc12 529643871 KDPQTOUWSISJSU-GOSISDBHSA-N 335.367 1.057 30 40 EDEB N#CC1(c2ccc(C(=O)N3CC[C@@](O)(Cn4ccnn4)C3)cc2)CC1 585794518 CHEPFJKQFKIZES-SFHVURJKSA-N 337.383 1.110 30 40 EDEB Cc1cccc2nc(CNS(=O)(=O)c3ccc(C#N)cc3)cn12 68944208 BWRMKWMNBIEOQY-UHFFFAOYSA-N 326.381 1.993 30 40 EDEB CCN1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1 68227215 ZINMIRKQFNSVKX-UHFFFAOYSA-N 342.443 1.878 30 40 EDEB C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@H](O)C[C@@H]1O)[C@H]2[C@H]3C(=O)O 252517066 ZGHAVKULRAPSKM-FECKTAFHSA-N 348.395 1.107 30 40 EDEB endogenous,in-man CN(C(=O)c1ccc2nccnc2c1)C1CN(c2nccnc2C#N)C1 1775974237 YZOHTWAZNTWGQG-UHFFFAOYSA-N 345.366 1.252 30 40 EDEB CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(\C)N)C(=O)[C@]12C 104199538 SPBCRTZCVHEBTB-RLGIIYIFSA-N 343.335 1.527 30 40 EDEB C[C@H](O)CN1CCN(CC(=O)N(C)C2(C#N)CCCCC2)C[C@H]1C 106868027 FMSDBWWSDIBCFD-CVEARBPZSA-N 336.480 1.058 30 40 EDEB C=CCN(C(=O)c1ccc(-n2cccn2)nc1)[C@H]1CCS(=O)(=O)C1 57238435 MCKVTKXYIYVAPO-AWEZNQCLSA-N 346.412 1.083 30 40 EDEB O=C(OCC#Cc1ccccc1)C1=CN2CCS(=O)(=O)N=C2C=C1 58265292 NVTXMAGGGLCMIX-UHFFFAOYSA-N 342.376 1.079 30 40 EDEB C=CCN(Cc1cccs1)C(=O)[C@H](C)N[C@H]1CCc2ncnn2C1 69567517 YOGKWYVBOZGZCL-KBPBESRZSA-N 345.472 1.847 30 40 EDEB N#Cc1ncn(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)n1 12909877 BQTIXPGXPRYWLM-UHFFFAOYSA-N 328.723 1.023 30 40 EDEB N#CCCN(C(=O)CSc1nc(N)cc(=O)[nH]1)c1ccc(F)cc1 13930275 RWOVNPRRIRZERT-UHFFFAOYSA-N 347.375 1.530 30 40 EDEB CC[C@@H]1CN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)C[C@@H]1N(C)C 89948393 IZGDJVUKAILMKH-PBHICJAKSA-N 344.459 1.595 30 40 EDEB N#Cc1c(F)cccc1N1CCN(C(=O)NC[C@@H]2CCCO2)CC1 42866263 MOIVTDSAVCLJOB-ZDUSSCGKSA-N 332.379 1.708 30 40 EDEB C=C(Br)CN(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 89943870 ZADRLXDFNFCFMU-VXGBXAGGSA-N 338.267 1.563 30 40 EDEB NS(=O)(=O)c1ccc(N/C=C2/C(=O)Oc3ccccc3C2=O)cc1 100548222 WKNBRGAPJQRDRO-UKTHLTGXSA-N 344.348 1.432 30 40 EDEB C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2ncccn2)CC1 58161784 BJCCEUWZHRKPLU-CQSZACIVSA-N 336.399 1.497 30 40 EDEB N#Cc1cccc(CN2CCN(c3nnnn3-c3ccccc3)CC2)c1 26202836 GXEAMNKVKZKSKG-UHFFFAOYSA-N 345.410 1.856 30 40 EDEB CCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(C#N)c1 48369218 HMYZHMCZVMMBSK-SECBINFHSA-N 329.809 1.405 30 40 EDEB CS(=O)(=O)/N=C(\O)COc1cccc(NC(=O)c2ccco2)c1 48487151 XMHBYJVFTQRGMC-UHFFFAOYSA-N 338.341 1.827 30 40 EDEB C=CCN1C(=O)/C(=C/c2cc3c(cc2C)OCO3)C(=O)NC1=S 408962734 UECOFAOBEUQQOM-IZZDOVSWSA-N 330.365 1.536 30 40 EDEB COC(=O)/C(C#N)=N/Nc1ccc(I)cc1 13896556 METSRAKGVHTKQH-NTEUORMPSA-N 329.097 1.756 30 40 EDEB N#Cc1ccc(NC[C@@H]2CCN(CC(=O)Nc3nccs3)C2)nc1 65477992 MJRKSRJVQJSEJV-ZDUSSCGKSA-N 342.428 1.782 30 40 EDEB CCNC(=O)CN1CCN(c2nc(C(F)(F)F)ccc2C#N)CC1 96406510 WQMPJXZSQJHDJK-UHFFFAOYSA-N 341.337 1.230 30 40 EDEB C=CC/N=C(/NCCCOCC)NCC[C@@H](CC)N1CCCC1=O 75127814 KFUIANJQQIXFDE-MRXNPFEDSA-N 338.496 1.925 30 40 EDEB C[C@H](C#N)CNC(=O)c1ccc(S(=O)(=O)CC(F)(F)F)cc1 74363100 GCDXXJUBORVUGT-SECBINFHSA-N 334.319 1.912 30 40 EDEB C[C@@H](/N=C(/O)N1CCCS(=O)(=O)CC1)c1c(F)cncc1F 329703846 JCMVBYJFTKFBNH-SECBINFHSA-N 333.360 1.455 30 40 EDEB C/N=C(/NCc1nc(C)c(C)s1)N[C@H]1CCN(C(=O)C(C)C)C1 195546243 RLPYXSWCSMAQMT-ZDUSSCGKSA-N 337.493 1.682 30 40 EDEB COc1cc(C=NNC(N)=S)ccc1Oc1ccc([N+](=O)[O-])cn1 16215015 ZKRYTJJSGBHMBI-UHFFFAOYSA-N 347.356 1.958 30 40 EDEB N#Cc1cccnc1N1C[C@H]2CN(c3ncnc4c3CCC4)C[C@H]2C1 2086861168 OYIXFOYOPDMROK-GASCZTMLSA-N 332.411 1.805 30 40 EDEB C/C(=N\N=C\c1ccc(F)cc1)c1nnn(-c2nonc2N)c1C 63112 UFJPKQAJGKGVTJ-ZEELXFFVSA-N 328.311 1.523 30 40 EDEB N#C[C@@H](C(=O)CN1CCCCCCC1=O)C(=O)Nc1ccccn1 100828122 QYFLTRVZLUOJMM-ZDUSSCGKSA-N 328.372 1.522 30 40 EDEB CC(=O)NC(C)(C)/C(N)=N/OCC(=O)Nc1ccc(C)c(Cl)c1 69816281 VLZDCSUSNFLUMB-UHFFFAOYSA-N 340.811 1.790 30 40 EDEB Cc1[nH]c(=O)nc(SCC(=O)Nc2c(F)cccc2F)c1C#N 32776353 YXVMNTOUMUIKDB-UHFFFAOYSA-N 336.323 1.959 30 40 EDEB CC[C@H](C)N/C(N)=N/CCNC(=O)c1cccc(Br)c1 76105688 XLEJBWASVMMYDP-JTQLQIEISA-N 341.253 1.882 30 40 EDEB Cc1n[nH]c([C@H]2CN(C(=O)[C@H](C)Oc3cccc(C#N)c3)CCO2)n1 72299542 ICQKRVODLFSBJT-XHDPSFHLSA-N 341.371 1.352 30 40 EDEB COc1ccc(NC(=O)[C@@H](C#N)C(=O)CCNC(C)=O)cc1Cl 102765854 IBRJPFOMMWXESU-NSHDSACASA-N 337.763 1.522 30 40 EDEB O=C(Cn1cncn1)N/C=N/OCc1ccc(Cl)c(Cl)c1 4001929 JOZCTMCANLLRRV-UHFFFAOYSA-N 328.159 1.861 30 40 EDEB COc1cc(C#N)cc(Cl)c1OCc1nc(N)nc(N(C)C)n1 13985006 AZINZFWMOQOKAG-UHFFFAOYSA-N 334.767 1.632 30 40 EDEB CN(CCC#N)S(=O)(=O)NC[C@H]1CCCN1C(=O)OC(C)(C)C 69627385 YAOKVYQAYQTPQU-GFCCVEGCSA-N 346.453 1.066 30 40 EDEB Cc1ccc(C(=O)NCC(=O)N2CCN([C@H](C#N)C(C)C)CC2)cc1 97227915 QFKJTYFKBFGDIH-QGZVFWFLSA-N 342.443 1.417 30 40 EDEB CCCn1c(C)nnc1CN(c1cccc(C#N)c1)S(C)(=O)=O 95448486 DAKWDGJXLQVVRO-UHFFFAOYSA-N 333.417 1.834 30 40 EDEB CN(CC#N)S(=O)(=O)c1cccc(I)c1 97114283 ULXIGOHDMHEIJT-UHFFFAOYSA-N 336.154 1.435 30 40 EDEB CCOc1ccc([C@H]2[C@H]([n+]3ccccc3)C(=O)NC(=O)[C@H]2C#N)cc1 245333857 BJIJMXKYKCHKOY-BBWFWOEESA-O 336.371 1.494 30 40 EDEB C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC 2192952 JESQBSWHCSAMES-MDWZMJQESA-N 347.348 1.828 30 40 EDEB N#Cc1cc(Br)ccc1O[C@@H]1CCN(CC(=O)O)C1=O 596015266 ZTZVTAMQAYTTOZ-LLVKDONJSA-N 339.145 1.385 30 40 EDEB CC(=O)[C@H]1[C@@H](c2ccc(C#N)cc2)NC(=O)N[C@]1(O)C(F)(F)F 76132 SEXUTSYPLWBXMO-DMDPSCGWSA-N 327.262 1.368 30 40 EDEB CC(C)NC(=O)[C@H](C#N)C(=O)[C@H]1CCCN(C(=O)c2ccccc2)C1 102762037 CICUEIBFAKSOAL-JKSUJKDBSA-N 341.411 1.772 30 40 EDEB C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1C 56140077 GRWQUFWWRBGTGT-CQSZACIVSA-N 343.470 1.667 30 40 EDEB COCCCNC(=O)[C@@H](C#N)C(=O)c1ccc(Br)s1 103502865 SJNGNPANNWYKTM-QMMMGPOBSA-N 345.218 1.986 30 40 EDEB C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O 3015782 SPTILHAJULKNOA-UHFFFAOYSA-N 337.383 1.543 30 40 EDEB CS(=O)(=O)N1CCC[C@@H](C(=O)[C@H](C#N)c2nc3ccccc3o2)C1 106867328 KWKCUQXAAGKXQS-NEPJUHHUSA-N 347.396 1.676 30 40 EDEB CCOC(=O)c1c(NC(=O)C[N+]2(C)CCOCC2)sc(C)c1C 3368799 KQHZGNTXMIOZMU-UHFFFAOYSA-O 341.453 1.957 30 40 EDEB C=CCCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 58248837 SEXHTZYKRACPRY-UHFFFAOYSA-N 342.399 1.486 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21 13031949 BSZIKWRLTYQVCT-UBHSHLNASA-N 334.397 1.965 30 40 EDEB C=CCNC(=O)COc1ccc(S(=O)(=O)N[C@H](C)CC)cc1 409207506 VOXUJPIFXPYHIY-GFCCVEGCSA-N 326.418 1.444 30 40 EDEB COc1ccc2[nH]cc(CCN/C(N)=N\c3nc(C)cc(=O)[nH]3)c2c1 13570523 SKYHHQDTDLNUDR-UHFFFAOYSA-N 340.387 1.347 30 40 EDEB biogenic C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(O)c(OC)c1 5559807 PRBPEDVRJWQBDM-AWEZNQCLSA-N 334.397 1.923 30 40 EDEB N#C[C@@H](c1ccccc1)N1CCN(Cc2cc(=O)c(O)co2)CC1 80934905 VODXTHOOLNHHGY-INIZCTEOSA-N 325.368 1.728 30 40 EDEB C=CCN1C(=O)c2ccc(C(=O)N3CCCC[C@H]3C(=O)O)cc2C1=O 9537222 CAYLCPWWYXCPLY-AWEZNQCLSA-N 342.351 1.548 30 40 EDEB COCCS(=O)(=O)/N=C(\O)[C@@H](Oc1ccccc1C#N)C(C)C 71898407 KZRAOOYGFSHAND-AWEZNQCLSA-N 340.401 1.894 30 40 EDEB Cc1nc(CCNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)cs1 75582662 IWLLKTWMZKZALK-UHFFFAOYSA-N 332.360 1.760 30 40 EDEB C#Cc1cccc(NC(=O)C(=O)NCCc2nc(C(C)C)no2)c1 77842597 WGFVXAPMRYRZPO-UHFFFAOYSA-N 326.356 1.472 30 40 EDEB CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cccc(C#N)c1 96186218 ITSABUKCJWQATJ-IAGOWNOFSA-N 340.427 1.325 30 40 EDEB Cn1cccc1/C(O)=N/S(=O)(=O)c1cnn(Cc2ccccc2)c1 96452598 DTGBGXZVYNRHAM-UHFFFAOYSA-N 344.396 1.963 30 40 EDEB C[C@H](O)[C@@H]1CCN(C(=O)N[C@H]2CCCN(c3ccccc3C#N)C2)C1 252535711 GQZKXJVQWMBWKS-UAGQMJEPSA-N 342.443 1.939 30 40 EDEB CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 140958235 PYIDGJJWBIBVIA-MDMSPXHWSA-N 348.480 1.724 30 40 EDEB COc1cc(/C=N/NC(N)=S)cc(Br)c1OCC#N 5512524 XNIVDTGMFBHVRY-GIDUJCDVSA-N 343.206 1.527 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)C31CC1 64241 JFKLJLWZHHMEHP-GBPCCNATSA-N 327.296 1.719 30 40 EDEB COC(=O)[C@@H]1C(=O)C2=C(CC1(C)C)N1CCn3cccc3[C@H]1CC2=O 100151085 BMFKTDSBSRSAPV-WBMJQRKESA-N 342.395 1.860 30 40 EDEB biogenic COc1ccc(/C=N\N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1OC 9189449 WUCUGRIUQCWWMK-URXIRXLPSA-N 337.357 1.100 30 40 EDEB C=CCN1/C(=N\C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 101224895 YRDMQMYZBWPXRE-QVDVFPETSA-N 342.486 1.850 30 40 EDEB C=CCNC(=O)[C@@H]1CS[C@@H]2c3ccc(OC)c(OC)c3C(=O)N12 4073953 KVOUMYWPTFPKGZ-MGPLVRAMSA-N 334.397 1.576 30 40 EDEB biogenic CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@@H]2CCN(C)[C@@H](C)C2)CC1 91589275 MOWNVHRLPOTDLH-KSZLIROESA-N 349.523 1.093 30 40 EDEB C[C@]1(c2ccc(C(N)=O)cc2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 65585277 RFVBISMDRBCIQP-LJQANCHMSA-N 348.362 1.624 30 40 EDEB C=CC/N=C(/NCCc1cccc(F)c1)NCC1(O)CCOCC1 76016558 XCJMAZKLKUUFBW-UHFFFAOYSA-N 335.423 1.631 30 40 EDEB N#CCC[C@@H](C#N)CN1CCN(C[C@@H](O)COc2ccccc2)CC1 69772222 QHQLZMPGEPXWOV-ZWKOTPCHSA-N 342.443 1.487 30 40 EDEB CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(C(C)(C)C#N)cc1)C1CC1 96410738 QIPBGWAYYMSJHL-INIZCTEOSA-N 342.443 1.883 30 40 EDEB CN(CC(C)(C)O)S(=O)(=O)c1ccc(Br)cc1C#N 96489055 FNLVDTAZMZZHNS-UHFFFAOYSA-N 347.234 1.712 30 40 EDEB C[C@@H](CO)NS(=O)(=O)c1ccc(C#N)cc1N1C[C@H]2CCC[C@H]2C1 1615053334 BCMKAQAMAGKPIS-AEGPPILISA-N 349.456 1.454 30 40 EDEB C[C@@H](CC#N)NS(=O)(=O)c1cnc(N2CCOCC2)c(Cl)c1 1615046066 VHZOWPSGOMQFCS-JTQLQIEISA-N 344.824 1.152 30 40 EDEB CCOc1cccc(/C=N/Nc2nc(=O)cc(C(=O)OC)s2)c1O 5962358 XUSXHZCWHOCITG-LZYBPNLTSA-N 349.368 1.840 30 40 EDEB CO[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(C#N)c4)n3)CO[C@H]12 12604559 LXDCGXTXMSOOCV-YLFCFFPRSA-N 338.367 1.608 30 40 EDEB biogenic,in-vitro COC(CN1CCN(c2c(C#N)cnc3ccccc23)CC1)OC 160764616 ZHBMOQUMISWSSZ-UHFFFAOYSA-N 326.400 1.847 30 40 EDEB Cc1cc(S(=O)(=O)NCCN=C(N(C)C)N(C)C)c(C)s1 151411699 OTXYLGCXUWSZDG-UHFFFAOYSA-N 332.495 1.122 30 40 EDEB CC(C)n1ncc2c1NC(=O)[C@@H]([N+](=O)[O-])[C@H]2c1ccc2c(c1)OCO2 100254767 XHDOLJAXRBBBKL-KBPBESRZSA-N 344.327 1.922 30 40 EDEB C=CCO[C@@H](C)C(=O)N1CCN(C(=O)Cc2ccc(C)cc2)CC1 69326378 OMMZMNWWEAVXNX-INIZCTEOSA-N 330.428 1.799 30 40 EDEB C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1 6824030 OADROGBYWRVAQK-SECBINFHSA-N 347.234 1.418 30 40 EDEB N#Cc1c(NC(=O)CCN2CC[C@@H](C(N)=O)C2)sc2c1CCCC2 52942283 BDZSBALNYGTRQH-LLVKDONJSA-N 346.456 1.634 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCN1CCCCCC1 46865327 HCOSQEXUGAHMMH-UHFFFAOYSA-N 344.459 1.788 30 40 EDEB O=C(NC/C(O)=N/c1ncn(Cc2ccccn2)n1)c1ccsc1 58227589 NXALHPOEMUMXQR-UHFFFAOYSA-N 342.384 1.801 30 40 EDEB C[C@@H]1CN(CCOc2cccc(C#N)c2)CCN1Cc1nccn1C 69520664 RUPBSULSPFCDEN-MRXNPFEDSA-N 339.443 1.877 30 40 EDEB C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)O)S1)c1cc(Cl)ccc1O 4551630 NXSQFKQFDNIDTR-WTSVEOLSSA-N 341.776 1.832 30 40 EDEB C=CCn1c(S[C@H](C)C(=O)NC(=O)NC)nnc1-c1ccncc1 6852549 HAAGDDMMFIASMA-SNVBAGLBSA-N 346.416 1.462 30 40 EDEB COc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccccc2C#N)n1 4999508 AHCFAOYXGFJVGO-SECBINFHSA-N 330.369 1.769 30 40 EDEB O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccn1)c1ccc(F)cc1 15109789 PZILURORAUCJLC-OAHLLOKOSA-N 342.326 1.791 30 40 EDEB CS(=O)(=O)N(CC(F)(F)F)C1CCN(CCCCC#N)CC1 71903177 IWWAYDMJRJRMRM-UHFFFAOYSA-N 341.399 1.969 30 40 EDEB N#CCCN1CCN(C[C@@H](CC(=O)Nc2ccccc2)C(=O)O)CC1 61719864 WCGPOOCPWVJNNQ-OAHLLOKOSA-N 344.415 1.247 30 40 EDEB Cc1cc(C)n(CC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)c1C#N 409411947 OBIASOHBVKVVML-UHFFFAOYSA-N 326.312 1.884 30 40 EDEB CN(C)C(=O)Cn1cc(C(=O)Nc2cc(C#N)cn2C(C)(C)C)nn1 78665290 YQDCXUWWHOSCAI-UHFFFAOYSA-N 343.391 1.047 30 40 EDEB Cn1ccnc1[C@@H]1CCN(C[C@@H](O)COc2ccccc2C#N)C1 528430094 VZJWNTDSKKHYBF-HZPDHXFCSA-N 326.400 1.521 30 40 EDEB CN1CCN(CCC/N=C(\N)N2CCOCC2)[C@H](c2ccccc2)C1 221321096 WPPGAFARMPZHSO-SFHVURJKSA-N 345.491 1.012 30 40 EDEB N#Cc1cccc(N2C[C@@]3(CCN(C(=O)c4ccnnc4)C3)CC2=O)c1 96238891 MEAJQKMYHWKJMU-IBGZPJMESA-N 347.378 1.617 30 40 EDEB NC(=O)c1ccccc1OCC#CCNC(=O)NCc1cccs1 90743920 NFUNNVJWIBWETI-UHFFFAOYSA-N 343.408 1.729 30 40 EDEB CCCCNc1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2 13510690 ABUNLXHDHBXWLE-UHFFFAOYSA-N 329.448 1.990 30 40 EDEB CC(=O)O[C@@H]1C=C(CO)C(=O)[C@@H](OC(=O)CC(C)C)[C@@H]1C(C)C 35457737 IVEJMWCGEFICJC-UNEWFSDZSA-N 326.389 1.650 30 40 EDEB biogenic,in-vitro C[C@H]1CCC[C@@H](C)N1C(=O)CN1CCN(c2cc(C#N)ccn2)CC1 29447228 YJIPYZZAOOJCRJ-IYBDPMFKSA-N 341.459 1.865 30 40 EDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 285952 AULAOHUJTRKVAY-ZDUSSCGKSA-N 334.284 1.052 30 40 EDEB COC1(OC)[C@H](/C=C/c2ccccc2)[C@@](C#N)(C(N)=O)C1(OC)OC 340804 JEHHRLUBZJFHPL-AGEWCLKBSA-N 346.383 1.303 30 40 EDEB COC(=O)C1=C(C(C)=O)[C@@H](c2ccc(OC)cc2)N2NN=NC2=N1 2503037 AREZIGDBGCEXEH-CYBMUJFWSA-N 329.316 1.309 30 40 EDEB C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCCC)nn1 8298123 DPCJZPYWLSVKMZ-JQHSSLGASA-N 345.491 1.976 30 40 EDEB biogenic,in-vitro CCN(CC)c1ccc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1 9189452 MXNPGIULHHPZIE-OMJMQIJPSA-N 348.428 1.929 30 40 EDEB COc1c([C@H]2CCCN2CC(=O)N[C@](C)(C#N)C2CC2)c(C)nn1C 106908288 JNSNDBGKQADGND-RDTXWAMCSA-N 345.447 1.683 30 40 EDEB C[C@@](C#N)(NC(=O)CN1CCN(c2ccccc2F)CC1)C1CC1 58135327 LULTZUSGLNHXAG-SFHVURJKSA-N 330.407 1.756 30 40 EDEB COC[C@H](C)NC(=O)CO/N=C/c1ccc(OC(F)F)c(OC)c1 12619871 OZSWNOHFDGBSMM-DSSNYXJPSA-N 346.330 1.798 30 40 EDEB C[C@@H](Oc1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(C#N)cc1 12769188 XMPIJISEYFOCNK-GFCCVEGCSA-N 334.339 1.940 30 40 EDEB C=CCN1C(=O)/C(=C/NC2C3CC4CC(C3)CC2C4)C(=O)NC1=S 5816995 PEEPSISKZNDSJF-NTEUORMPSA-N 345.468 1.714 30 40 EDEB C#CCNC(=O)CNC(=O)Nc1ccc(Cl)c(C[S@](C)=O)c1 72286364 CAVCZPATJFYEHD-JOCHJYFZSA-N 341.820 1.089 30 40 EDEB COc1ccc(C(=O)ON=C2CCN(C(C)=O)CC2)cc1[N+](=O)[O-] 408609093 NWQUKVRQZKKHDY-UHFFFAOYSA-N 335.316 1.759 30 40 EDEB C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)OCC)cc2)C1=O 409124199 AGWXSBJDNDZNDE-GXDHUFHOSA-N 330.340 1.707 30 40 EDEB CN(CC#N)C(=O)C12CC3CC(C1)CC(C(=O)N(C)CC#N)(C3)C2 81407117 SOZAWDUWOYFNCL-UHFFFAOYSA-N 328.416 1.537 30 40 EDEB N#Cc1ccc(CN2CCN(CC3(O)CCCCC3)CC2=O)cc1 96424757 KPUIJCRLBIZRJQ-UHFFFAOYSA-N 327.428 1.898 30 40 EDEB COc1cc(C(=O)OCC(=O)NCCC#N)cc(Cl)c1OC 5429584 UTUPXXNTCXRYOB-UHFFFAOYSA-N 326.736 1.544 30 40 EDEB CCOc1ccc(C(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)cc1 21593176 VPGYYYZFLMKWOP-UHFFFAOYSA-N 327.340 1.183 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C 101310748 CKWFFHUWFZRSPQ-RNJZADNYSA-N 338.454 1.925 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101306251 ARTZLTQBSZAUPN-ZZDFFKCPSA-N 328.390 1.447 30 40 EDEB N#Cc1ccsc1NC(=O)CN[C@H]1CCCN(c2cccnn2)C1 69928093 NYEACZGUMHSSNS-ZDUSSCGKSA-N 342.428 1.607 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)c2ccc(-n3ccnn3)cc2)CC1 90012375 KABULBNABSOPET-QGZVFWFLSA-N 338.415 1.573 30 40 EDEB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@@H]1CO 95443882 QDDJFIFAXCMIHK-QMTHXVAHSA-N 328.821 1.993 30 40 EDEB CCOC(=O)C(C)(C)[C@@H](O)[C@H](Oc1ccc(C#N)cc1)n1cncn1 255189799 SDMLZWAEOWKYHX-GJZGRUSLSA-N 344.371 1.678 30 40 EDEB CO[C@@H]1CN(c2ncc(Br)cc2C#N)C[C@H]1c1cnn[nH]1 591628345 BSQUIIVEUOGZQI-CMPLNLGQSA-N 349.192 1.453 30 40 EDEB C=CCc1ccc(OC[C@H](O)CN2C(=O)CN(C)C2=O)c(OC)c1 12733157 YMLYBPXZVXWUSQ-CYBMUJFWSA-N 334.372 1.057 30 40 EDEB N#Cc1ccccc1NC(=O)CN1CC(=O)N(c2ccccc2)C1=O 13839421 HEHZKWZXAJMTQV-UHFFFAOYSA-N 334.335 1.966 30 40 EDEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C)CC4)[C@H]3[C@@H]3O[C@@]132 20113967 UVBXCDUMHJEYSC-VJGXWCDMSA-N 348.487 1.759 30 40 EDEB biogenic C=CCc1cc(CNC(=O)c2ccc(=O)[nH]n2)cc(OC)c1OC 50860336 AUEONABRQCJQEU-UHFFFAOYSA-N 329.356 1.446 30 40 EDEB N#Cc1ccc(NC(=O)CN2C(=O)N[C@H](Cc3ccccc3)C2=O)cc1 2628028 KUXZCUPHIACNPS-MRXNPFEDSA-N 348.362 1.660 30 40 EDEB COc1ccc([C@H]2[C@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)c(OC)c1 103014404 BILQSVHAMRILFW-BMFZPTHFSA-N 342.355 1.138 30 40 EDEB N#CC1(NC(=O)c2cccc3cn[nH]c23)CCC2(CC1)OCCO2 69817823 CPEFVJHTAKSASP-UHFFFAOYSA-N 326.356 1.872 30 40 EDEB Cn1ncc2c(N3CCN(Cc4ccccc4C#N)CC3)ncnc21 23630982 FTRXQIUNQPGIIN-UHFFFAOYSA-N 333.399 1.557 30 40 EDEB C=CCNC(=O)[C@@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl 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C=CCNC(=O)N1CCC[C@@H](NS(=O)(=O)c2cccc(F)c2)C1 71856589 SWMFTZLXUGAIAD-CYBMUJFWSA-N 341.408 1.464 30 40 EDEB Cc1nc(C2=C(N)N(CCCN3CCCC3=O)CC2=O)sc1C 13690199 KMNGYSJKQGKGBY-UHFFFAOYSA-N 334.445 1.284 30 40 EDEB CCN1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 4863766 QQTBYDYFTJLKOR-UHFFFAOYSA-N 340.405 1.653 30 40 EDEB C[C@H]1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@@H](O)C3=O)[C@H](O)[C@@H](O)[C@H]12 68601794 WXCLYJRXZRNKLS-AOQANVMUSA-N 348.439 1.246 30 40 EDEB N#Cc1ccc(OC[C@H](O)CN2CCO[C@H](c3nccs3)C2)cc1 65594041 ZVCNHOQEIGBTFX-ZBFHGGJFSA-N 345.424 1.828 30 40 EDEB Cc1nn(C)c(C)c1[C@H]1CCCN1CCC(=O)N(CC#N)CC#N 75132466 OLRCJYFANOJGHP-OAHLLOKOSA-N 328.420 1.440 30 40 EDEB C[C@H](Oc1ccccc1Br)C(=O)N1CCO[C@H](C#N)C1 79001445 ZLXRWVLDARXQTL-WDEREUQCSA-N 339.189 1.967 30 40 EDEB O=C(C#Cc1ccccc1)NC[C@@H](O)COc1ccc(F)c(F)c1 96475351 WKJOYTXQELANMQ-CQSZACIVSA-N 331.318 1.872 30 40 EDEB CC(C)(C#N)c1ccccc1CN1CC[C@@](O)(Cn2ccnn2)C1 585802711 FHUICPGOGNXVSY-SFHVURJKSA-N 325.416 1.716 30 40 EDEB CCOc1ccc([C@@H]2CCCN2C(=O)Cn2cnc(C#N)n2)cc1 53619502 CESOYWVJSWARSJ-HNNXBMFYSA-N 325.372 1.912 30 40 EDEB C/C(O)=N/S(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)C)cc1 2137073 GLIPFPRONPHDSR-UHFFFAOYSA-N 343.430 1.821 30 40 EDEB O=C(NCCOCCOCCO)OC[C@@H]1[C@H]2CCC#CCC[C@H]21 575363593 PEXDOIHAKXYTET-ZSHCYNCHSA-N 325.405 1.178 30 40 EDEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)cc(OC)c1O 18196043 NGMWVRGACVTTOH-AWEZNQCLSA-N 343.343 1.418 30 40 EDEB N#Cc1c(F)cccc1NCCNC(=O)[C@@H]1CC(=O)N(C2CC2)C1 53469112 IJXILKMCQZRLCS-LLVKDONJSA-N 330.363 1.236 30 40 EDEB C=CCc1ccccc1OC[C@@H](O)Cn1c(C)cc(=O)n2ncnc12 58083168 LXNGLHBRMMOCDX-HNNXBMFYSA-N 340.383 1.368 30 40 EDEB COC(=O)c1cccc(C(=O)[C@@H](C#N)c2nnc3n2CCCCC3)n1 58280320 NORYZWYQGXNTBW-LLVKDONJSA-N 339.355 1.676 30 40 EDEB CC(C)Cc1nc(OCC(=O)N2CCOCC2)c(C#N)c2c1CCC2 13690782 XREOVPDRBLLNDT-UHFFFAOYSA-N 343.427 1.878 30 40 EDEB CCC[C@@H](NC(N)=O)C(=O)N1CCN(c2cccc(F)c2C#N)CC1 68176726 NPOGAGPPJFEUSI-CQSZACIVSA-N 347.394 1.183 30 40 EDEB COc1ccc(CN2C[C@H](C(=O)n3ncc(C#N)c3N)CC2=O)cc1 69511928 NRAJCFUYASZJRX-GFCCVEGCSA-N 339.355 1.034 30 40 EDEB COCCN(Cc1cc(C)no1)S(=O)(=O)c1ccc(C#N)cc1 71965571 MOMILSPJMLQQDW-UHFFFAOYSA-N 335.385 1.692 30 40 EDEB Cn1ncc(C#N)c1NC(=O)C(=O)N1CCC[C@@H]1c1cccc(F)c1 95461325 STCBBGWFFIWUOI-CQSZACIVSA-N 341.346 1.733 30 40 EDEB C=CCNC(=O)COc1ccc(S(=O)(=O)NCCC)cc1C 408623090 OVOKOWDRZGTZFO-UHFFFAOYSA-N 326.418 1.364 30 40 EDEB O=C[C@@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O 408742192 QAFWHFJCNMRYPT-MRVPVSSYSA-N 327.159 1.012 30 40 EDEB COc1ccc(/C=N\N2CC(=O)N3[C@@H]4C=C[C@@H](CC4)N3C2=O)cc1 38208195 NXVLKHNSUMCWHB-PJHVSOERSA-N 326.356 1.611 30 40 EDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C#N)C(=O)O 218189301 DLJNQJANXXECAL-CKYFFXLPSA-N 344.186 1.554 30 40 EDEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(O)c([N+](=O)[O-])c1 36108075 WPPTWGOUVYIATM-ZDUSSCGKSA-N 333.300 1.658 30 40 EDEB C#CCN(C)Cc1nc(C2(O)CCN(C(=O)C3CC3)CC2)cs1 225470835 FMTYMHQTPBJMSO-UHFFFAOYSA-N 333.457 1.428 30 40 EDEB biogenic,in-vitro Cc1cc(C)nc(/N=C(\N)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)n1 135860312 WHMYZWIFHZKVFY-UONOGXRCSA-N 338.415 1.321 30 40 EDEB C#CC[C@@H](NC(=O)Cc1csc(-c2ccccn2)n1)C(=O)OC 585087065 QNEALNPGIFULIR-CYBMUJFWSA-N 329.381 1.429 30 40 EDEB N#Cc1nc(NC(=O)COC[C@@H]2CCCO2)ccc1Br 585125336 OFCXWZJAJIZPAM-VIFPVBQESA-N 340.177 1.850 30 40 EDEB CC(=O)O[C@@H]1C=C(CO)C(=O)[C@@H](OC(=O)CC(C)C)[C@H]1C(C)C 35457746 IVEJMWCGEFICJC-KMFMINBZSA-N 326.389 1.650 30 40 EDEB biogenic,in-vitro N#Cc1cccnc1N1C[C@H]2CN(c3ncnc4c3CCC4)C[C@@H]2C1 2086861169 OYIXFOYOPDMROK-GJZGRUSLSA-N 332.411 1.805 30 40 EDEB C#CCNC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2C)C1 30556104 UVGYJLSVLUYZDO-LLVKDONJSA-N 335.201 1.860 30 40 EDEB COc1cccc2c([C@H](C(=O)O)N3CCN(CCC#N)CC3)c[nH]c12 20721112 DUSPIWIRJHHZLF-QGZVFWFLSA-N 342.399 1.833 30 40 EDEB C#CCNC(=O)CNC(=O)N[C@H](C)CCc1ccc(OC(C)C)cc1 51745984 YLIPAIZDMYRBBU-OAHLLOKOSA-N 345.443 1.844 30 40 EDEB CCC[C@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(O)NC2=O 127766 WOGGNUSPRWNNDB-MRHSLFKSSA-N 334.379 1.952 30 40 EDEB O=C(NCC#Cc1ccccc1)[C@H](Cc1ccccc1)n1cnnn1 32904665 MRIIBFPACCDAPA-SFHVURJKSA-N 331.379 1.625 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@H](C)C[C@@H]2C)c1 77027142 TVVFGEGNCZZRBP-KBPBESRZSA-N 334.441 1.859 30 40 EDEB N#Cc1ccc(COC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1 8389594 BBPHKDMVQJOEOE-UHFFFAOYSA-N 343.364 1.099 30 40 EDEB Cc1oc(NC(=O)CN2CCC[C@H](Cn3cncn3)C2)c(C#N)c1C 69626051 AUFRRZMAZGOPAI-AWEZNQCLSA-N 342.403 1.710 30 40 EDEB C[C@H]1CN(CN2CC(=O)N(Cc3ccccc3C#N)C2=O)[C@@H](C)CO1 110574106 AHPDJOUSGRXFBD-KBPBESRZSA-N 342.399 1.389 30 40 EDEB N#C[C@@H](c1ccccc1)N1CCN(CC(=O)NC2CCOCC2)CC1 96444941 WSSZXAPBMGAAPW-SFHVURJKSA-N 342.443 1.164 30 40 EDEB N#C[C@H](c1ccccc1)N1CCN(CC(=O)Nc2cccnc2)CC1 78968919 SXQDIMTYQURTBU-GOSISDBHSA-N 335.411 1.903 30 40 EDEB C/N=C(\NC[C@@H]1CCN(c2cccc(OC)c2)C1)N[C@H](C)COC 95397057 HLMIWCHDBGWLAD-CABCVRRESA-N 334.464 1.721 30 40 EDEB C#CCCN1CCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCCC2)CC1 78999644 VREUQYCWHBBKGF-QZTJIDSGSA-N 345.487 1.583 30 40 EDEB N#Cc1ccc(N2C[C@@H]3[C@H](CCN3C(=O)c3ncccc3F)C2)nc1 1889122691 QWOITYZEJQISSY-UKRRQHHQSA-N 337.358 1.838 30 40 EDEB CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@]2(O)C(F)(F)F 2492079 URGNBBQPNQDQPH-VFZGTOFNSA-N 347.333 1.944 30 40 EDEB O=C1C(=C(c2nnn[nH]2)c2nc3ccccc3[nH]2)C(=O)c2ccccc21 5626461 HBMIXSFBUHTKMU-UHFFFAOYSA-N 342.318 1.957 30 40 EDEB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1 4814196 UTDXBQXESBMQAD-ZDUSSCGKSA-N 341.367 1.727 30 40 EDEB C#CCOc1ccc(CN2CCn3c(CO)nnc3C2)cc1OCC 57822931 OKBIUJQTOGGRJM-UHFFFAOYSA-N 342.399 1.197 30 40 EDEB CCO[C@H](CC)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 107022454 QRSCCAIQIOOCKM-GFCCVEGCSA-N 330.793 1.832 30 40 EDEB Cc1ccc(C(=O)N2CCN(CC(=O)N(C)CCC#N)CC2)s1 55930137 ZXZGOLNBVCPVRS-UHFFFAOYSA-N 334.445 1.186 30 40 EDEB C[C@H](CC#N)N(C)C(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1 76992127 ROBIOJMHXIUAFK-SNVBAGLBSA-N 330.356 1.986 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCC(C(=O)NCc2ccccc2)CC1 27543706 MQVJJDFKWSBLBL-OAHLLOKOSA-N 329.444 1.706 30 40 EDEB N#Cc1c(F)cccc1N1CCN(c2cncc(-n3cccn3)n2)CC1 44975516 HCPLTNAJKPZEPG-UHFFFAOYSA-N 349.373 2.000 30 40 EDEB Cn1nnnc1-c1cccc(NC(=O)COc2ccc(C#N)cc2)c1 11336465 OKQVWHNZMWDQNB-UHFFFAOYSA-N 334.339 1.766 30 40 EDEB CCOC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)CSC)cc1 48492806 NINVAQDHDZCZLF-UHFFFAOYSA-N 346.430 1.941 30 40 EDEB C#CCN1CCC[C@H]1COC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 65490854 HWLIOLZSTYPRHQ-ZDUSSCGKSA-N 326.352 1.167 30 40 EDEB C=CCNS(=O)(=O)Cc1ccc(NC(=O)C2CCOCC2)cc1 69583503 FOIXZWHLPDPZJB-UHFFFAOYSA-N 338.429 1.657 30 40 EDEB OCC1(CO)CON=C(/C(=N\Nc2ccccc2)c2ccccc2)N1 5584398 YGBOBXQMWJIAMH-PGMHBOJBSA-N 340.383 1.160 30 40 EDEB C#CCCN1CCN(C(=O)Cc2ccc(OC)c([N+](=O)[O-])c2)CC1 69737601 ZKCOGOJILHOSMA-UHFFFAOYSA-N 331.372 1.313 30 40 EDEB C[C@H]1CCC[C@H](C)N1C(=O)CO/N=C(/N)CN1CCOC(C)(C)C1 69897800 XYPYEYHGVWQFAR-KBPBESRZSA-N 340.468 1.176 30 40 EDEB C=CCNC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1 23081103 GALOGUIESVHTJN-UHFFFAOYSA-N 337.445 1.587 30 40 EDEB Cn1c(=O)n(C)c2cc(/C=N/Nc3ncccc3[N+](=O)[O-])ccc21 409074782 RMUHRWHADQKXRP-RQZCQDPDSA-N 326.316 1.626 30 40 EDEB COCC[C@@](C)(O)CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N 1565523613 RZOOYMJKXASKQD-OAHLLOKOSA-N 339.779 1.054 30 40 EDEB CCOC(=O)c1nc2c(C#N)cccn2c1I 90470963 IXNLWYHCNDKANQ-UHFFFAOYSA-N 341.108 1.987 30 40 EDEB COc1cccc(N2C[C@]3(CCN(C(=O)C4(C#N)CC4)C3)CC2=O)c1 96238966 QAWLKTTVIRBPRU-GOSISDBHSA-N 339.395 1.954 30 40 EDEB CCOc1ccc(-n2nc(C#N)c(N3CCN(CC)CC3)n2)cc1 256048638 VBDOVNPZFUSBPQ-UHFFFAOYSA-N 326.404 1.680 30 40 EDEB C=CCNC(=O)NC(=O)CN1CCC[C@@H]1c1cc(OC)ccc1OC 15518377 RYNCUWUKIYIAOS-OAHLLOKOSA-N 347.415 1.853 30 40 EDEB CCNC(=NCc1cccc(C(=O)NC[C@H]2CCCO2)c1)NCC 161549589 QOQACYHALZMSQG-MRXNPFEDSA-N 332.448 1.670 30 40 EDEB CCOC(=O)[C@@H](C#N)C=Nc1ccc([N+](=O)[O-])cc1C(=O)N(C)C 328578056 RJFSNHZJCZUORQ-JTQLQIEISA-N 332.316 1.702 30 40 EDEB Cn1cc(C#N)cc1C(=O)N1CCC[C@H](c2nnc3ccccn23)C1 81593879 VXJSNFYQNIWHBP-AWEZNQCLSA-N 334.383 1.959 30 40 EDEB C=CCN(Cc1ccc(C#N)cc1)C(=O)CCN1C(=O)CCC1=O 65474861 CLRMDVFZGKCLNQ-UHFFFAOYSA-N 325.368 1.612 30 40 EDEB COc1ccc(CNC(=O)CO/N=C(/N)CN2CCCC[C@H]2C)cc1 65552490 MEXOGKLGBKFPNF-CQSZACIVSA-N 348.447 1.475 30 40 EDEB C=CCc1ccccc1OC[C@@H](O)CN1CCn2c(C)nnc2C1 69810347 PKUOXWWBZKFDFS-INIZCTEOSA-N 328.416 1.571 30 40 EDEB C/N=C(/NCc1ncnn1C)N[C@@H]1CCCN(c2cccc(F)c2)C1 97013710 DVVMTALLOPZPMG-CQSZACIVSA-N 345.426 1.288 30 40 EDEB C#CCN(C(=O)c1ccc(F)c(Cl)c1F)[C@@H]1CCS(=O)(=O)C1 97137541 LNGBKWUZYYVCTB-SECBINFHSA-N 347.770 1.881 30 40 EDEB CS(=O)(=O)/N=C(\O)COc1ccccc1OCC(F)(F)F 70030093 KFWKVSUBHYLCQJ-UHFFFAOYSA-N 327.280 1.923 30 40 EDEB C=CCNc1ccc(S(=O)(=O)NCCCOCC)cc1C(=O)O 217640734 RZZUISPYVMATAD-UHFFFAOYSA-N 342.417 1.688 30 40 EDEB N#CCc1ccc(C(=O)NC[C@]2(O)[C@H]3[C@H]4C[C@@H]5[C@H]6[C@@H](C[C@H]53)[C@@H]2[C@@H]64)cc1 330299918 IFJQYOMVOJSAHX-ZQYKWMLBSA-N 334.419 1.991 30 40 EDEB C=CCN(CC(=O)O)S(=O)(=O)c1c[nH]c2nccc(Cl)c12 547906236 HUNYFZNMLQBRJW-UHFFFAOYSA-N 329.765 1.478 30 40 EDEB C=C(C)CNC(=O)NCCC(=O)N1CCN(c2ccccc2)CC1 163768233 XSMWFQWAXJPQMI-UHFFFAOYSA-N 330.432 1.601 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-] 100231461 NBPCIVDKMLSMAG-ZBCGGMIKSA-N 337.335 1.982 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1 44906645 CBIQKHFVZKVZBX-UHFFFAOYSA-N 336.351 1.644 30 40 EDEB C#CCN1CCC(C(=O)Nc2cccc(N3CCOC3=O)c2)CC1 58420809 PPFAPBGFPDAAPX-UHFFFAOYSA-N 327.384 1.927 30 40 EDEB Cc1nc(C)n(C[C@@H]2CCCN(CC(=O)NC3(C#N)CCCC3)C2)n1 69841423 OKFFZYRCSFGQOB-MRXNPFEDSA-N 344.463 1.560 30 40 EDEB O=C1NC(=S)N=C(O)/C1=N\Nc1ccc(C(=O)O)c(Cl)c1 38290753 CMHJNFLNHVXEPF-UHFFFAOYSA-N 326.721 1.177 30 40 EDEB C#CCNC(=O)CCNC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C 69918121 GRZBDTKOIVFZJN-CYBMUJFWSA-N 337.420 1.032 30 40 EDEB CCCCCCCCOCC1S(=O)(=O)OCCOS1(=O)=O 1644431 IICDGARHNOFTQY-UHFFFAOYSA-N 344.451 1.396 30 40 EDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3c(F)cccc3Cl)[C@@]12C#N 103010419 YLVWRANTKLAPGE-FPMFFAJLSA-N 334.738 1.914 30 40 EDEB Cc1cc(-c2nnn(CC(=O)NC3(C#N)CCCC3)n2)ccc1F 58201851 KWFPVJRXWCUBHO-UHFFFAOYSA-N 328.351 1.740 30 40 EDEB C[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1nnc2n1CCCCC2 48273688 HPLARMNOVBMUCX-LBPRGKRZSA-N 345.428 1.916 30 40 EDEB Cn1c(NC2CCC(C(F)(F)F)CC2)c(C#N)c(=O)n(C)c1=O 45026272 CIFRDRMNVWZGGJ-UHFFFAOYSA-N 330.310 1.489 30 40 EDEB Cc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(CC#N)CC2)cc1C 65626213 GBWSYGJQFYTCBX-UHFFFAOYSA-N 338.389 1.042 30 40 EDEB COC(=O)c1ccc(S(=O)(=O)N(CCC#N)C[C@@H]2CCOC2)o1 71185133 GFNJSKPLHOFJCX-NSHDSACASA-N 342.373 1.007 30 40 EDEB CCN(Cc1cccc(F)c1)C(=O)Cn1nc(C)c(C)c(C#N)c1=O 7385026 SZLWRWBYSWQHOT-UHFFFAOYSA-N 342.374 1.920 30 40 EDEB CC(C)(C)NC(=O)CN1CCCN(C(=O)c2ccc(C#N)cc2)CC1 7951596 OUYMNAZBSDGUHE-UHFFFAOYSA-N 342.443 1.621 30 40 EDEB CCOC(=O)C1=C(C)NC(=NC#N)N[C@H]1c1ccc(O)c(OC)c1 408732506 VYQHPEBQZSSIGY-AWEZNQCLSA-N 330.344 1.309 30 40 EDEB C=C(Br)CN(CC(=O)N1CCCC1)C[C@@H]1CCCO1 76048955 CHZLGUVCVGEGCE-ZDUSSCGKSA-N 331.254 1.998 30 40 EDEB O=C(O)COc1ccc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)cc1 6448950 GSVNRXWFHZBLRF-GIJQJNRQSA-N 339.307 1.035 30 40 EDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)c2noc3c2CCCC3)C1 225802013 ZANJANKVDSOHMY-NSHDSACASA-N 339.355 1.509 30 40 EDEB CN(c1ncc(Cl)cn1)C1CCN(c2nccnc2C#N)CC1 1889089478 HSIAKSZXKJNIML-UHFFFAOYSA-N 329.795 1.897 30 40 EDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3c(F)cccc3Cl)[C@@]12C#N 19857663 YLVWRANTKLAPGE-IACUBPJLSA-N 334.738 1.914 30 40 EDEB CCC[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O 100092573 WOGGNUSPRWNNDB-JHDROBOHSA-N 334.379 1.952 30 40 EDEB Cn1cccc1[C@H](O)CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N 75155162 NWNAVAFWWIZBJL-CQSZACIVSA-N 346.774 1.338 30 40 EDEB N#Cc1cccnc1NCCNC(=O)c1cncc(Br)c1 47252851 LAARCSKEKKIBGV-UHFFFAOYSA-N 346.188 1.953 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCN(C2CC2)CC1 72271132 JXACBEMJSYIGNC-UHFFFAOYSA-N 342.443 1.539 30 40 EDEB CN(Cc1cc(C#N)ccc1F)C(=O)[C@@H]1CCCN1S(C)(=O)=O 28033245 KIPKDJFMXJOZFE-AWEZNQCLSA-N 339.392 1.080 30 40 EDEB CCOC(=O)[C@@H](C)NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1 58428462 GGQSKVGIUXATST-SNVBAGLBSA-N 327.344 1.008 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccnn2C(C)C)cc1 12859210 PRYLGSLYGAPOLG-UHFFFAOYSA-N 346.412 1.628 30 40 EDEB CCOC(=O)CO/N=C(/Nc1ccccc1OC)c1nonc1N 4044631 JTHMMJOOZMIGSR-UHFFFAOYSA-N 335.320 1.014 30 40 EDEB C=C(Br)CN1c2ccc(S(N)(=O)=O)cc2C[C@H]1C 95431528 MSTXMORHIZUQBA-SECBINFHSA-N 331.235 1.994 30 40 EDEB N#C[C@@H](c1ccccc1)N1CCN(CC(=O)Nc2cccnc2)CC1 78968927 SXQDIMTYQURTBU-SFHVURJKSA-N 335.411 1.903 30 40 EDEB COc1ccc(CN(CCC#N)CCN2CCOCC2)cc1OC 89464455 FBWCDLJUBOQGFT-UHFFFAOYSA-N 333.432 1.752 30 40 EDEB O=C(O)c1cccc(/C=N/N=C/c2cccc(C(=O)O)c2O)c1O 72370081 MIVRCADUWPQLKL-ZEELXFFVSA-N 328.280 1.947 30 40 EDEB CCN1CC[C@H](N(C)C(=O)CNC(=O)c2ccc(C#N)cc2)[C@@H](C)C1 195566744 RXNNBFMHXIGUNA-YOEHRIQHSA-N 342.443 1.477 30 40 EDEB C[C@H]1[C@@H](C)N(S(=O)(=O)c2cccc(F)c2C#N)CC[S@@]1=O 195530974 BBODFNKQTFOSCM-ARNPGYACSA-N 330.406 1.227 30 40 EDEB C=CCNC(=O)c1ccc(NC(=O)NCCNC(=O)C(C)C)cc1 48149630 LHRCVVRMLPRJQM-UHFFFAOYSA-N 332.404 1.496 30 40 EDEB Oc1ccc(/C=N/NC(=S)N/N=C/c2ccc(O)cc2O)c(O)c1 1682548 RRZGDZQNLHDYRO-GDWCLCACSA-N 346.368 1.341 30 40 EDEB N#Cc1cccc(C(=O)N2Cc3cnc(N4CCOCC4)nc3C2)c1 217607069 IAXNDYTUQWXMGW-UHFFFAOYSA-N 335.367 1.341 30 40 EDEB CCc1nnsc1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 30939697 UOWWHGCQFOFKBQ-UHFFFAOYSA-N 328.401 1.330 30 40 EDEB C=CCn1c(=O)[nH]c(O)c([C@H]2NCCc3c2[nH]c2ccccc32)c1=O 20610599 MIYKTYQBWVCJOP-OAHLLOKOSA-N 338.367 1.145 30 40 EDEB biogenic COc1ccc(CC(=O)[C@H](C#N)C(=O)Nc2ccccn2)cc1OC 104055682 CEPKHGNXQOWVKO-ZDUSSCGKSA-N 339.351 1.989 30 40 EDEB Cc1ccc(NCC(=O)N[C@](C)(C#N)C2CC2)cc1-n1cnnn1 25743075 YNKGKZKLSNTLDJ-MRXNPFEDSA-N 325.376 1.191 30 40 EDEB C#CCNC(=O)c1ccc(S(=O)(=O)NCc2cccs2)cc1 58266644 BPMSMHAWIBWLET-UHFFFAOYSA-N 334.422 1.590 30 40 EDEB C=CCNC(=O)[C@@H](C)Sc1nnc(-c2ccco2)n1CCC(N)=O 12810369 NPRRZSGUHDRXJP-SNVBAGLBSA-N 349.416 1.196 30 40 EDEB COc1ccnc(N2CCN(C(=O)c3cccc(CC#N)c3)CC2)n1 65623686 ZPTBAYVJKNSEDB-UHFFFAOYSA-N 337.383 1.514 30 40 EDEB Cc1noc([C@H]2CCCN(C(=O)C(=O)Nc3ccc(C#N)cc3)C2)n1 65620628 JZXINUDVSOCTCT-ZDUSSCGKSA-N 339.355 1.594 30 40 EDEB C[C@@H]1CN(c2cc(C#N)c([N+](=O)[O-])c(N3CCO[C@H](C)C3)c2)CCO1 72289794 LMHGKOUKZUBFEL-CHWSQXEVSA-N 346.387 1.917 30 40 EDEB CCCNC(=O)CCN/C(=N/CCCSC)NCc1ccco1 89960178 SAKMKNWVOMPONC-UHFFFAOYSA-N 340.493 1.984 30 40 EDEB CN(Cc1ccc(C#N)cc1)[C@H]1CC(=O)N(CC(F)(F)F)C1=O 195235661 CCZVIBGMCVSUOV-LBPRGKRZSA-N 325.290 1.680 30 40 EDEB CN(C)c1cc(C#N)cc(C(=O)N2CCS(=O)(=O)[C@@H]3CCC[C@H]32)c1 569564553 ZETXJJQSPFTWHF-HZPDHXFCSA-N 347.440 1.416 30 40 EDEB N#Cc1ccc(N2C[C@@]3(CCN(C(=O)[C@H]4CCCO4)C3)CC2=O)cc1 96238865 JLXXVLAVEPPHGA-APWZRJJASA-N 339.395 1.693 30 40 EDEB C=CCN1CC2(CCN(C(=O)Cc3ccsc3)CC2)OCC1=O 96201380 VIXUMOAJSJQRFM-UHFFFAOYSA-N 334.441 1.697 30 40 EDEB C[C@H](C/C(O)=N/S(=O)(=O)c1cccnc1)NC(=O)c1ccccc1 42322319 XLJINNFRGJFYDW-GFCCVEGCSA-N 347.396 1.935 30 40 EDEB CCOC(=O)C(=C/N=C(/N)Nc1nc2ccccc2o1)C(=O)OCC 13151415 SZJOONPVQRFTOM-UHFFFAOYSA-N 346.343 1.565 30 40 EDEB N#CC1(C(=O)N2C[C@@H]3OC[C@H](C(=O)N4CCCCO4)[C@@H]3C2)CCCC1 1565545915 OFNRDSOTWFBWHB-KKUMJFAQSA-N 347.415 1.098 30 40 EDEB CSc1ccc([C@@H]2[C@]3(C#N)C(N)=N[C@@]4(OC[C@@H](C)O4)[C@]23C#N)cc1 36044178 ZZJGVOXXUJAQLL-LLUBIPCPSA-N 340.408 1.986 30 40 EDEB CCc1cc2c(=O)n(CC(=O)N[C@@](C)(C#N)C3CC3)cnc2s1 40464883 OGOKMJDGMRMLNH-INIZCTEOSA-N 330.413 1.829 30 40 EDEB CC(=O)/C(=C\N1C(=O)CC(=O)N=C1S)C(=O)Nc1ccccc1C 6491494 YRUVFDWHPGWNMS-DHZHZOJOSA-N 345.380 1.451 30 40 EDEB CC(C)CN1CCC(C(=O)NCCNc2ncccc2C#N)CC1 63659183 ROKXNAQWIURPOI-UHFFFAOYSA-N 329.448 1.849 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1 5488990 MHRLZZDVWWBLTM-PJHBIWMESA-N 338.454 1.925 30 40 EDEB Cn1cnnc1[C@@H]1CCCN(c2ncnc3c2cnn3CCC#N)C1 97200133 AYNBZNMWRPRTFV-GFCCVEGCSA-N 337.391 1.252 30 40 EDEB N#CCn1c(=O)nc2n1C(=O)N(c1ccc(Br)cc1)C2 36354561 XKSXPGJMEWDGJU-UHFFFAOYSA-N 334.133 1.319 30 40 EDEB Cn1cc(C#N)cc1C(=O)N1CCN(Cc2ccccc2F)CC1 96459138 ITWNVSKPVVQLBP-UHFFFAOYSA-N 326.375 1.994 30 40 EDEB C[C@@H](OC[C@@H]1CCCO1)C(=O)N1CC(Nc2cccc(C#N)c2)C1 585128481 CDFUWHGPQQPKQA-DYVFJYSZSA-N 329.400 1.765 30 40 EDEB CNC(=O)[C@]1(COC)CCCN1C(=O)CCc1ccc(C#N)cc1 591664442 CTPMDXMBXVSGJB-GOSISDBHSA-N 329.400 1.244 30 40 EDEB COCCn1nc(C(=O)N[C@@H](C)c2ccc(C#N)cc2)ccc1=O 31434603 RXSATVIWMGSMPO-LBPRGKRZSA-N 326.356 1.252 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)C(OC)(OC)C1(OC)OC 340801 CNMIPAIZGMKHPO-ZBFHGGJFSA-N 349.383 1.835 30 40 EDEB COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1CC(=O)NC1(C#N)CCCC1 41624675 AWZVCUNCUJIMPZ-ILXRZTDVSA-N 333.432 1.745 30 40 EDEB C[C@H]1NC(C(=O)NCC#Cc2ccccc2)=NN(c2ccccc2)C1=O 42026831 MRBLVLLJBKQOSJ-OAHLLOKOSA-N 346.390 1.493 30 40 EDEB CN1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 101318989 BFQFEVDGYKBYDD-RFAVTROOSA-N 330.475 1.684 30 40 EDEB N#CCC[C@H](C#N)CN1CCCN(Cc2noc(C3CC3)n2)CC1 106929658 SGDWDSLFGAKRHJ-CQSZACIVSA-N 328.420 1.898 30 40 EDEB Cc1nnc(N2CCC[C@@H]2C(=O)NCc2ccco2)c(C#N)c1C 71904085 AVAQHISTNYCUOZ-OAHLLOKOSA-N 325.372 1.843 30 40 EDEB COc1cc(C)c(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1OC 14212070 VEWJYAGWBOSCRH-UHFFFAOYSA-N 330.344 1.025 30 40 EDEB N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1c[nH]c2ccccc12 9485410 YZFMIXMTCNOJCK-SIWMIBAYSA-N 334.426 1.651 30 40 EDEB C=CCN(C(=O)[C@@H](C)Oc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1 69742077 IONUSMRKJBNETR-UKRRQHHQSA-N 348.424 1.527 30 40 EDEB Cn1c(=O)c2c(nc(N/N=C\c3ccccc3Cl)n2C)n(C)c1=O 31702831 TUIDEBOPTMWLGD-IUXPMGMMSA-N 346.778 1.070 30 40 EDEB N#Cc1ccc(NCC(=O)N2CCS(=O)(=O)[C@H]3CCC[C@@H]32)cc1 585087014 OCDAENLEOJQDIR-GJZGRUSLSA-N 333.413 1.148 30 40 EDEB NC(=O)c1ccccc1OCC#CCNC(=O)c1c(F)cccc1F 85558750 AMWWBMDEQKWGJF-UHFFFAOYSA-N 344.317 1.876 30 40 EDEB C[C@H](NC(=O)c1cc(N2CCOCC2)ncn1)c1ccc(C#N)cc1 600989875 KZZIOUDTUVPDGV-ZDUSSCGKSA-N 337.383 1.676 30 40 EDEB CC[C@H](CC#N)NC(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C 496889762 JVDKBSKLORWCOY-MNOVXSKESA-N 327.381 1.251 30 40 EDEB C[N+](C)(CCNC(=O)c1ccc(/C=N/O)nc1)Cc1ccccc1 520758 RVRNYYNIRYXSDP-UHFFFAOYSA-O 327.408 1.896 30 40 EDEB CN1/C(=C\C(=O)COC(=O)Cn2cnnn2)C(C)(C)c2ccccc21 18164029 HKZHHHNUVOUDHD-NVNXTCNLSA-N 341.371 1.097 30 40 EDEB N#CCNC(=O)c1sccc1S(=O)(=O)NCc1cccs1 69420475 XTONRZUZHOCEFV-UHFFFAOYSA-N 341.439 1.541 30 40 EDEB C[C@@H]1C[C@@H]1c1ccc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)o1 32869666 LLWUWTAYWYRBKO-PWSUYJOCSA-N 328.372 1.308 30 40 EDEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccccn1 102707023 DXDGEHQORFSKTG-IDTYTIONSA-N 341.367 1.658 30 40 EDEB O=C(O)C[C@H]1S/C(=N/N=C/C=C/c2ccccc2[N+](=O)[O-])NC1=O 8683308 VHRFBVZBESDMRI-YPHJGSCYSA-N 348.340 1.656 30 40 EDEB N#Cc1ccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccccc2)cc1 100530564 JUBQPQIPKVLTNY-RCCKNPSSSA-N 348.391 1.816 30 40 EDEB CCOC(=O)/C(=N/O)[C@@H](C(=O)OCC)c1nc2ccccc2nc1O 104058241 OHUPOKWYVNQJFN-YODGCNRUSA-N 347.327 1.375 30 40 EDEB CC(C)S(=O)(=O)/N=C(\O)Cn1nc(-c2ccccc2)ccc1=O 58264944 SEUWLRJTGVAVEU-UHFFFAOYSA-N 335.385 1.605 30 40 EDEB N=C1NN(C(=O)c2ccncc2)C(=N)/C1=N\Nc1ccccc1F 6059552 DPENIOSJVUFDRK-XFSDFTGJSA-N 325.307 1.604 30 40 EDEB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C#N)n2c1 8749094 CRJUSVIQUDZOPS-JTQLQIEISA-N 339.446 1.764 30 40 EDEB Cc1cc(C)n2nc(SCC(=O)N[C@@](C)(C#N)C3CC3)nc2n1 4523675 LVLHUWXXQMOGMM-HNNXBMFYSA-N 330.417 1.642 30 40 EDEB CC(=O)N(Cc1noc(C)n1)[C@H]1CCN(C[C@H](C#N)CCC#N)C1 89718297 YUXSYBFGVYAZDC-GJZGRUSLSA-N 330.392 1.244 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(C[C@@H](O)c2ccc(Cl)cc2)c1=O 31560536 BPNSZXJWQYKYNZ-CQSZACIVSA-N 331.759 1.604 30 40 EDEB N/C(=N/C[C@H](C(=O)N1CCOCC1)c1ccccc1)NCC1CCC1 97212345 ONXGLHCKGQFPIZ-KRWDZBQOSA-N 344.459 1.333 30 40 EDEB CCOCCOc1ccc(S(=O)(=O)N=c2cc[nH]cc2C#N)cc1 585128577 GLAHAIKDHJXVDL-UHFFFAOYSA-N 347.396 1.591 30 40 EDEB Cc1nc([C@H](NC(=O)CNc2ccc(C#N)cc2)[C@@H](C)O)cs1 585126672 FQPSJNIFIPAUAW-QLJPJBMISA-N 330.413 1.973 30 40 EDEB CC/N=C1/O[C@]2(CN(Cc3c[nH]cn3)CC[C@@H]2O)CN1CC(C)C 257214564 CMLYQWJRSHDLHC-AEFBBULJSA-N 335.452 1.079 30 40 EDEB N#Cc1cccc(CN2CCC(Nc3ccc4nncn4n3)CC2)c1 593514996 JOLHUYVGDDSUPY-UHFFFAOYSA-N 333.399 2.072 30 40 EDEB C=C1CCN(c2cccc(S(=O)(=O)NCCOCC)n2)CC1 1615046213 FZZCZYLZCVTCNP-UHFFFAOYSA-N 325.434 1.553 30 40 EDEB CCNS(=O)(=O)c1ccc(/C=C/C(=O)N(C)C[C@H](C)C#N)cc1 58292855 FESRJXFFRVILFO-UTSBKAFOSA-N 335.429 1.616 30 40 EDEB COc1ncccc1CNC(=O)C(=O)Nc1ccc(F)c(C#N)c1 69562662 AUVFVEDCDAORFO-UHFFFAOYSA-N 328.303 1.356 30 40 EDEB CN1/C(=N/C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 13570430 HRDPHEXGKWOWPS-FJOSAAFMSA-N 338.454 1.346 30 40 EDEB CCOc1cc(C=NNc2nncn2N)cc([N+](=O)[O-])c1OCC 16688402 IMSLWESIOYAKGR-UHFFFAOYSA-N 335.324 1.144 30 40 EDEB C=C(C)C(=O)N1CCC[C@]2(CCCN(CC(=O)N3CCCC3)C2)C1 2056224074 CQVFRMBCPCPSTB-IBGZPJMESA-N 333.476 1.890 30 40 EDEB Cc1sc(NC(=O)[C@H]2CCCCN2S(C)(=O)=O)c(C#N)c1C 13792987 HWSJQRNEINZLGW-GFCCVEGCSA-N 341.458 1.989 30 40 EDEB N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)CC1 12436829 KLLAJVDDGMSDIM-QINSGFPZSA-N 342.424 1.894 30 40 EDEB COC[C@@H](C)/N=C1/NC(=O)[C@H](CC(=O)NCCc2ccccc2)S1 21861816 PKTRPBVZBTZZDO-OCCSQVGLSA-N 349.456 1.358 30 40 EDEB Cc1c(C(=O)NN2CC(=O)C(c3ccccc3)=C2N)nc2ccccn12 12579766 ACVKVDQPTYBEIX-UHFFFAOYSA-N 347.378 1.500 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 48247830 OWMZFDXIXCWXBX-UHFFFAOYSA-N 339.355 1.074 30 40 EDEB C=CCN(Cc1cccs1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O 44892973 ULPCEPSCKRRVDC-BQYQJAHWSA-N 345.424 1.374 30 40 EDEB CN(Cc1cc(C#N)ccc1F)C(=O)[C@H]1CCCN1S(C)(=O)=O 28033247 KIPKDJFMXJOZFE-CQSZACIVSA-N 339.392 1.080 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)Cn1cc(Br)ccc1=O 7736871 OZSMSVYJIYPPIT-ZDUSSCGKSA-N 326.194 1.665 30 40 EDEB C=CCn1nnnc1SCC1=NS(=O)(=O)c2ccccc2N1 69443324 PCUOBGYKPYZGFE-UHFFFAOYSA-N 336.402 1.164 30 40 EDEB COc1ccc(S(=O)(=O)/N=C(\O)c2cc(C#N)cn2C)cc1C 83765886 XPMVRVFJWSZOQF-UHFFFAOYSA-N 333.369 1.907 30 40 EDEB Cn1c(N[C@@H]2C[C@@H]2c2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O 72293893 FEDJWOPSDJAPCH-DGCLKSJQSA-N 330.775 1.577 30 40 EDEB CCOc1cc2c(cc1CNC(=O)Cn1cnc(C#N)n1)O[C@@H](C)C2 97134779 CRYZVBZNCDSCOY-NSHDSACASA-N 341.371 1.188 30 40 EDEB CCn1nc2c(cc1=O)CN(CC(=O)Nc1sccc1C#N)CC2 78931478 ALUMHMSJTNOGGX-UHFFFAOYSA-N 343.412 1.193 30 40 EDEB COC[C@@H]1CN(c2nnc(C)c(C)c2C#N)C[C@H]1c1cnn(C)c1 585655449 CJEPYEXKPAWUQA-HOCLYGCPSA-N 326.404 1.565 30 40 EDEB C=CCN1C[C@H](C(=O)NCc2nnc(-c3ccc(C)nc3)o2)CC1=O 19215272 SJTLDEWRGAWBCD-CYBMUJFWSA-N 341.371 1.091 30 40 EDEB COc1ccc([C@H]2[C@@H](C)[C@@]3(N)NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 102686537 WACMRRYCGGTTAP-GZDPUBOHSA-N 349.394 1.393 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 101306245 ARTZLTQBSZAUPN-IDNUSFOCSA-N 328.390 1.447 30 40 EDEB O=C(NC1CCCCC1)[C@H]1C(=O)N(C2CCCCC2)C(=O)/C1=N/O 104274423 NRXBGXYRTVTONQ-AZDDOORDSA-N 335.404 1.583 30 40 EDEB N#CCCN(Cn1nc(-c2cccs2)oc1=O)C1CCOCC1 69921409 XTUZMHAZNJQIGV-UHFFFAOYSA-N 334.401 1.917 30 40 EDEB C=CC[C@@H]1N(Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]12O3 4028731 RUHYDWNDMDUEBL-NTODXPRQSA-N 325.364 1.998 30 40 EDEB biogenic C=CCNC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=N 4665401 QPFOXDMNUNLYNY-UHFFFAOYSA-N 325.401 1.305 30 40 EDEB CC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(C#N)cc2)o1 7813659 SNJNLPSYWGILKT-UHFFFAOYSA-N 326.308 1.827 30 40 EDEB O=C(C#Cc1ccccc1)N1CCN(C(=O)c2cccc(O)c2)CC1 89821599 UOVVXSXVVOFOBT-UHFFFAOYSA-N 334.375 1.728 30 40 EDEB C=CCNS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 408722461 UMOXSIOIMCBTDC-UHFFFAOYSA-N 342.376 1.952 30 40 EDEB CCO[C@H]1C[C@@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)C12CCCC2 78585049 TZNXMJZUFPELAN-OLZOCXBDSA-N 332.404 1.105 30 40 EDEB N#Cc1ccsc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 34800860 FMEIQKTZDRVBKX-UHFFFAOYSA-N 344.396 1.609 30 40 EDEB CN(C)c1cc(C#N)cc(C(=O)N2CCS(=O)(=O)[C@H]3CCC[C@H]32)c1 569564548 ZETXJJQSPFTWHF-CVEARBPZSA-N 347.440 1.416 30 40 EDEB CCOC[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)CC 242548830 LVNJWAGQZVLMSW-ARFHVFGLSA-N 337.397 1.862 30 40 EDEB O=C(NCCOCCOCCO)OCC1[C@@H]2CCC#CCC[C@@H]12 230497006 PEXDOIHAKXYTET-HUUCEWRRSA-N 325.405 1.178 30 40 EDEB CC(=O)N1CCC(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1 40528030 JUUDWDPJIROKOA-UHFFFAOYSA-N 341.820 1.501 30 40 EDEB C=CCN1CCC(NC(=O)N[C@H]2CCN(c3ccccc3)C2=O)CC1 69949168 FSXVTEAZFNFZGC-KRWDZBQOSA-N 342.443 1.742 30 40 EDEB N#Cc1c(N2CCC[C@H]2C(=O)N2CCSCC2)nc2ccccn12 97082461 GEJQPWHWBIOASZ-ZDUSSCGKSA-N 341.440 1.750 30 40 EDEB CCN1C(=O)C(=NNc2cccc([N+](=O)[O-])c2)C(=O)N(CC)C1=O 103462160 YHBWUOBIYRTJDV-UHFFFAOYSA-N 333.304 1.193 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccco2)cc1 8755683 JMSHTMXHLMJUMJ-GFCCVEGCSA-N 332.381 1.682 30 40 EDEB N#Cc1ccc(NC[C@H]2CCN(CCCN3CCCC3=O)C2)nc1 65535379 SWNHWKODJBNPEC-MRXNPFEDSA-N 327.432 1.700 30 40 EDEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2C)cc1 32501610 PDFLBKHUWLMXDE-PUSDIMDNSA-N 338.454 1.264 30 40 EDEB N#Cc1ncn(CC(=O)NCc2ccc(F)cc2C(F)(F)F)n1 77231163 SJFNMZHDSCHOFL-UHFFFAOYSA-N 327.241 1.624 30 40 EDEB CCN(CC(F)(F)F)C(=O)[C@@H]1CCCN(c2nccnc2C#N)C1 78462549 YDSPYBJOFUPWMJ-LLVKDONJSA-N 341.337 1.975 30 40 EDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C#N)C=O 242701738 WNNZSDJUHDFEDA-QJPTWQEYSA-N 328.187 1.668 30 40 EDEB Cn1c(N2C[C@@H]3CN(c4nccc(C#N)n4)C[C@@H]3C2)nc2ccccc21 1888881900 KZAYVDZBBYIHLM-OKILXGFUSA-N 345.410 1.808 30 40 EDEB C[C@@H]1OC2(C[C@@H]3CC[C@H](C2)N3c2nccnc2C#N)CN(C)C1=O 1888903955 MGFDLIPDJRVVTD-PRCBLGNRSA-N 327.388 1.095 30 40 EDEB COc1ccc(-c2nn(CCC(=O)O)cc2/C=N\NC(N)=S)cc1 12377789 WXJPYRRKVHGYPT-IUXPMGMMSA-N 347.400 1.201 30 40 EDEB Cc1nn(C)c(Cl)c1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 31080771 WVACPPPKWJRMFJ-UHFFFAOYSA-N 344.806 1.611 30 40 EDEB CCN1CCC[C@H]1CN/C(N)=N/Cc1ccccc1Cn1cccn1 69921333 RGMAEWVVJJLRRP-SFHVURJKSA-N 340.475 1.820 30 40 EDEB Cc1cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)on1 46623334 QGYFSTNIFHGEPT-UHFFFAOYSA-N 327.344 1.683 30 40 EDEB CCOC(=O)[C@@H]1CCCN(C(=O)COc2ccc(C#N)cc2OC)C1 22080680 VIYZWMWIKYHOKE-CQSZACIVSA-N 346.383 1.747 30 40 EDEB C#CCOc1ccc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OC 27369828 RFBHYLYTFDTRBW-NTEUORMPSA-N 330.365 1.814 30 40 EDEB Cn1ncc2c(N3CC[C@@H](CNc4ccc(C#N)cn4)C3)ncnc21 65464694 IQHDOFPKBKAHPM-ZDUSSCGKSA-N 334.387 1.568 30 40 EDEB CC(C)(C)OC(=O)N1CCN(Cc2nnc(C3CC3)o2)[C@@H](C#N)C1 75104879 IZCNEDSQXXOAOV-LBPRGKRZSA-N 333.392 1.892 30 40 EDEB Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCCN1/N=C/c1ccccc1 32876034 YSCBMOGPWWMXNZ-WOJGMQOQSA-N 338.371 1.058 30 40 EDEB Cc1ccn(CC(=O)N2CCC[C@](C#N)(c3ccccn3)C2)c(=O)c1 585113351 RPLUCSMLNISLSZ-LJQANCHMSA-N 336.395 1.636 30 40 EDEB C#CCN1CCN(C(=O)c2ccc(CN(C)C(=O)C(C)C)cc2)CC1 96423726 SVYOBHAQTKKBCU-UHFFFAOYSA-N 341.455 1.692 30 40 EDEB C#CC(C)(C)NC[C@@H](O)COc1ccc(NC(=O)C(C)C)cc1C#N 33753557 OPEGAEBRVGIBAS-MRXNPFEDSA-N 343.427 1.894 30 40 EDEB C/C(=N\N=C\c1cccc(F)c1)c1nnn(-c2nonc2N)c1C 62910 LLYVNGBCLKJNPE-ZEELXFFVSA-N 328.311 1.523 30 40 EDEB N#Cc1ccc(CNC(=O)NC[C@H]2CC(=O)N(C3CC3)C2)c(F)c1 97058198 DFKMLZQRWKLCNC-GFCCVEGCSA-N 330.363 1.507 30 40 EDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309793 RREDZGKKYHEPHL-HDXXYONGSA-N 342.486 1.682 30 40 EDEB Cn1cccc1[C@H]1COCCN1C[C@H](O)COc1ccc(C#N)cc1 97143624 SFXSOIMQXKJEFY-QFBILLFUSA-N 341.411 1.710 30 40 EDEB CCOC(=O)c1cccnc1N(C)CCCc1n[nH]c(N)c1C#N 48314314 ILQSPKQNIHLZTO-UHFFFAOYSA-N 328.376 1.504 30 40 EDEB CCc1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 5196131 HARUPKVEIJCNCL-PJHBIWMESA-N 338.454 1.870 30 40 EDEB N#Cc1cccc(-c2ncnn2Cc2cc(=O)n3ccsc3n2)c1 78932051 QWOYBCRUPKOVGG-UHFFFAOYSA-N 334.364 1.934 30 40 EDEB CC(C)N1CCC[C@H](N2CCN(c3ccc(C#N)cn3)CC2)C1=O 95963679 PPIIQOMMPXRJKL-INIZCTEOSA-N 327.432 1.475 30 40 EDEB CC(C)N1CCC[C@@H](N2CCN(C(=O)C3(C#N)CCC3)CC2)C1=O 95998254 QALVFBVVJWHGPJ-OAHLLOKOSA-N 332.448 1.224 30 40 EDEB C#CCOC(=O)[C@@H](C)N1C(=O)c2ccc(Br)cc2C1=O 60767695 RJSLHRNINVCYRP-MRVPVSSYSA-N 336.141 1.610 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCN(S(=O)(=O)c2ccccc2)C1 225804385 BJOXESAAPIKJOI-GFCCVEGCSA-N 330.369 1.190 30 40 EDEB Cc1nc([C@@H](NC(=O)CNc2ccc(C#N)cc2)[C@@H](C)O)cs1 585126669 FQPSJNIFIPAUAW-HWPZZCPQSA-N 330.413 1.973 30 40 EDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(O)c([N+](=O)[O-])c1 263622286 LUXXXGQXPQRRPJ-TXFQPVFDSA-N 327.296 1.441 30 40 EDEB N#Cc1ccccc1OCC(=O)N1CCN(Cc2cscn2)CC1 55449538 QFGWRBAEWSDIOP-UHFFFAOYSA-N 342.424 1.738 30 40 EDEB C=CCNC(=O)[C@H](C)N1CCN(C(=O)Cc2cccc(OC)c2)CC1 58344043 CBKLQJADEFTNQQ-HNNXBMFYSA-N 345.443 1.073 30 40 EDEB C=CCN(Cc1noc(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 79354201 NNGOVKMADQXUOX-CQSZACIVSA-N 333.413 1.912 30 40 EDEB Cc1nc2ccc(N3CCN(c4nccc(C#N)n4)CC3)nn2c1C 2087018043 CHSDLRCIHAAVJN-UHFFFAOYSA-N 334.387 1.334 30 40 EDEB N#Cc1ccc(Nc2ccc(N3CCNC(=O)C3)nc2)c([N+](=O)[O-])c1 29621596 NERIYRJLYPRYNR-UHFFFAOYSA-N 338.327 1.541 30 40 EDEB C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)NCCc1cccs1 8704927 YRRZEQMDZMKBDC-SECBINFHSA-N 333.442 1.831 30 40 EDEB C=CCNC(=O)[C@H](C)N1CCC(NC(=O)NC2CCCCC2)CC1 55028624 KVFFSSAYKNQBJH-AWEZNQCLSA-N 336.480 1.773 30 40 EDEB C=C(C)COc1ccc([C@]2(C)NC(=O)N(CC(=O)OCC)C2=O)cc1 82238065 VRCCJDGGSZVHOS-SFHVURJKSA-N 346.383 1.972 30 40 EDEB CSCC[C@@H]1NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O 8733932 IOPNTAMVPCURMF-LBPRGKRZSA-N 332.385 1.170 30 40 EDEB COc1ccc(C)cc1N/C(N)=N/c1nc(C)c(CC#N)c(=O)[nH]1 20555617 URRUAMWCENQCRL-UHFFFAOYSA-N 326.360 1.520 30 40 EDEB N#Cc1c2n(c(=O)n(CC(=O)N3CCCCCC3)c1=O)CCCCC2 8232801 QPORWASNVLOXAM-UHFFFAOYSA-N 344.415 1.011 30 40 EDEB CCCNC(=O)[C@@H](C)OC(=O)c1cccc(-n2ncc(C#N)c2N)c1 71922204 AWOFHNOQFGSDGQ-LLVKDONJSA-N 341.371 1.398 30 40 EDEB C[C@@]1([C@H]2CCCN(CCOc3ccc(C#N)cc3)C2)NC(=O)NC1=O 72300824 SMQYWJVCKKFNNT-KSSFIOAISA-N 342.399 1.247 30 40 EDEB CC[C@@](C)(C#N)NC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1 84718805 XOHMVVRUDHIBDK-ZDUSSCGKSA-N 325.346 1.420 30 40 EDEB C[C@]12CCC(=O)N1[C@H](C(=O)OCCNc1ncccc1C#N)CS2 78984982 BQUMYMNTHFLGCQ-LRDDRELGSA-N 346.412 1.362 30 40 EDEB CCOC(=O)C1=C(C)N/C(=N\C#N)N[C@@H]1c1ccc(OCC)cc1 72467753 PCRHJWWYJKSTDX-OAHLLOKOSA-N 328.372 1.993 30 40 EDEB Cc1nc(C)c(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)s1 225799835 ZLMPKXWIWCZDGY-NSHDSACASA-N 329.385 1.715 30 40 EDEB N#CCn1nc(-c2cccc(Br)c2)cc(C(=O)O)c1=O 225963391 KSLXVQKRAHDZEY-UHFFFAOYSA-N 334.129 1.895 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NC[C@@]1(O)CCc2ccccc2C1 90745743 HIVGCPTYISOGCE-HXUWFJFHSA-N 349.390 1.533 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)c2ccc3c(c2)CCO3)c1=O 29750642 MAGUCTVPEZWVPZ-UHFFFAOYSA-N 337.335 1.034 30 40 EDEB C=CCNC(=N)SCCN(CCSC(=N)NCC=C)C(N)=O 8615430 RUOIBNPEWXWUAW-UHFFFAOYSA-N 344.510 1.254 30 40 EDEB C#Cc1cccc(NC(=O)CN(C)S(=O)(=O)N2CCC[C@H](C)C2)c1 56115255 AIZMYARQQWOGOA-AWEZNQCLSA-N 349.456 1.515 30 40 EDEB CC(C)C(=O)N1CCC[C@H](C(=O)OCCNc2ncccc2C#N)C1 65551426 VLELWBMUBWADDW-HNNXBMFYSA-N 344.415 1.803 30 40 EDEB Oc1ccc(/C=N/n2c(S)nnc2-c2n[nH]c3c2CCC3)c(O)c1 5626216 MQINZHJUBQNCAC-FRKPEAEDSA-N 342.384 1.739 30 40 EDEB C#CCOc1ccc(CCNC(=O)NCCCn2ccnc2)cc1 69325711 IITARJOXACJZBG-UHFFFAOYSA-N 326.400 1.827 30 40 EDEB N#Cc1cccnc1NCCN/C(=N/C1CC1)NC[C@@H]1CCCO1 72738871 JYASEQSSFGOMBT-HNNXBMFYSA-N 328.420 1.242 30 40 EDEB CC(C)[C@H](CNC(=O)C(=O)Nc1ccccc1C#N)N1CCCC1 77729149 RCMCMDDAONJXBD-INIZCTEOSA-N 328.416 1.733 30 40 EDEB C=CCN1CCO[C@@H]2CN(C(=O)COc3ccccc3)CC[C@@H]2C1 96249647 BKCFRROXXSPGSG-SJLPKXTDSA-N 330.428 1.801 30 40 EDEB COc1ccc(CN(C)C(=O)Cn2cnc(C#N)c2C#N)cc1F 97379972 FVEMGYQXDWWUDC-UHFFFAOYSA-N 327.319 1.433 30 40 EDEB CN(Cc1ccc(C#N)cc1)C(=O)Cc1ccc(S(N)(=O)=O)cc1 69568046 CLQZSSADSJUBBK-UHFFFAOYSA-N 343.408 1.407 30 40 EDEB CN(CC(=O)N1CCCC1)C(=O)CSCc1ccc(C#N)cc1 47793115 OMGTVMBBIREUMV-UHFFFAOYSA-N 331.441 1.872 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@@H]2CCCO2)CC1 12598965 ZPOVSMUKTOPQGC-HNNXBMFYSA-N 335.429 1.044 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)NCC1CCN(C[C@H](C)O)CC1 106868536 FBAGKFRGYUOHOW-DAYGRLMNSA-N 338.496 1.112 30 40 EDEB C[C@@H](C1CC1)N(CCC#N)C(=O)CSCC(=O)N1CCOCC1 69383367 XVGISTMHCHOJET-ZDUSSCGKSA-N 339.461 1.119 30 40 EDEB Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)cc1 23996035 NYLACAAEFWBUQQ-UHFFFAOYSA-N 342.424 1.773 30 40 EDEB in-vivo Cc1cnn(C[C@@H]2CN(CC(=O)NC3(C#N)CCCCC3)CCO2)c1 69421329 LVTDRXVMHZYVBI-INIZCTEOSA-N 345.447 1.235 30 40 EDEB CCN(C(=O)Nc1ccc(F)c(C#N)c1)[C@@H](C)CS(C)(=O)=O 72281557 HHARBKXBKWOEPD-JTQLQIEISA-N 327.381 1.984 30 40 EDEB COc1ncccc1CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 84668158 XOZQMKHWKNUKEZ-SFHVURJKSA-N 336.351 1.929 30 40 EDEB CCc1nc2n(n1)CCC[C@@H]2N/C(O)=N/[C@H]1CCc2c[nH]nc2C1 329830500 KDTYNJDUULJBEN-RYUDHWBXSA-N 329.408 1.460 30 40 EDEB C=C(Cl)CS(=O)(=O)N1CCNC(=O)[C@@H]1c1ccccc1C 195578864 VOATWOLIHCFALE-ZDUSSCGKSA-N 328.821 1.550 30 40 EDEB CCN(CC)S(=O)(=O)c1ccc([C@H](C#N)C(=O)[C@H]2C[C@H]2C)nc1 245283808 OYSQRZMSTCHEGT-XBFCOCLRSA-N 335.429 1.944 30 40 EDEB N#Cc1nc(COc2ccc3c(c2)OCO3)oc1N1CCOCC1 32090285 VQBHURORHUTADB-UHFFFAOYSA-N 329.312 1.691 30 40 EDEB COC[C@@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1 7985446 VSICMYFCDLYQNM-BXKDBHETSA-N 339.392 1.777 30 40 EDEB C=CCN1/C(=N\C(=O)C(CC)CC)S[C@H]2CS(=O)(=O)C[C@H]21 20445230 MHZCDYYESGFVEI-HAPAKHMDSA-N 330.475 1.706 30 40 EDEB CCn1c(C)cc(C(=O)Cn2cc(C(=O)OC)cc(C#N)c2=O)c1C 25964223 JWOSXCBPYFTVSU-UHFFFAOYSA-N 341.367 1.828 30 40 EDEB CCc1ccc(C(=O)NCC#Cc2ccccn2)cc1S(C)(=O)=O 97032251 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349.394 1.850 30 40 EDEB Cc1nn(-c2ccccc2)cc1CNS(=O)(=O)N(C)C[C@@H](C)C#N 252494576 NYXXPQVVHIGZBJ-ZDUSSCGKSA-N 347.444 1.607 30 40 EDEB COc1ccc(/C=N\N2CC(=O)N3[C@H]4C=C[C@@H](CC4)N3C2=O)cc1 102977771 NXVLKHNSUMCWHB-FYFVVDILSA-N 326.356 1.611 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1 100230200 IAYDKOSTOQHWAU-QLRRWXKDSA-N 337.335 1.982 30 40 EDEB C#CCNC(=O)CN[C@H](C(=O)OC)c1ccc(Br)cc1 69772004 ALSTYFHUCKYERF-ZDUSSCGKSA-N 339.189 1.002 30 40 EDEB O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1/C=N\Cc1ccco1 408526535 DAJQVTUUVUGYRQ-VYMZCKBASA-N 329.356 1.734 30 40 EDEB CN(C)C(=O)[C@@H]1CCCN1CC(=O)Nc1sc2c(c1C#N)CCC2 14188924 PDQFUMMZVHNFNR-ZDUSSCGKSA-N 346.456 1.600 30 40 EDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1cccc(-n2cnnn2)c1 95429440 XDZAQTLNRDXBHX-CQSZACIVSA-N 327.388 1.553 30 40 EDEB Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N1CCN([C@H](C#N)C(C)C)CC1 73232255 GVFUGPLKAPLUKQ-CXAGYDPISA-N 331.464 1.898 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(Cc2csc([C@@H]3CCCO3)n2)c1 95975935 AARNEMCARSKMEG-AWEZNQCLSA-N 343.408 1.568 30 40 EDEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 222259411 HORONSSAEYOHFJ-HSBDHAAKSA-N 341.323 1.832 30 40 EDEB CN(C)[C@@H](CNC(=O)NCc1cc(C#N)ccc1F)c1cnn(C)c1 96440617 PONQHMFZKOSETM-INIZCTEOSA-N 344.394 1.533 30 40 EDEB C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)c1cc(C)n[nH]1)C2 96229635 UHVIYTHGEMKXGQ-SFHVURJKSA-N 345.447 1.041 30 40 EDEB CCc1cc(N2CCN(c3nccc(C#N)n3)CC2)nc(C2CC2)n1 1888857054 AWKVFDGUKAZDNN-UHFFFAOYSA-N 335.415 1.905 30 40 EDEB N#Cc1ccc(N2C[C@@H]3CCN(c4ccn5nccc5n4)[C@H]3C2)nc1 1889148854 UOTSJYSGGWPASF-GJZGRUSLSA-N 331.383 1.711 30 40 EDEB COc1ccc(/C=N/Nc2[nH]c(=O)nnc2C)cc1Br 3947102 VJKQQABLAUPSEU-MKMNVTDBSA-N 338.165 1.690 30 40 EDEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1ccc2c(c1)OCCO2 33040396 HLBSUMZTSBGTOJ-WOJGMQOQSA-N 347.396 1.941 30 40 EDEB Cn1cnnc1Sc1ccc([N+](=O)[O-])cc1/C=N/n1cnnc1 59488638 AZHAORBYDXAOAQ-FZSIALSZSA-N 330.333 1.348 30 40 EDEB CCOc1cccc2c1OC[C@@H](C(=O)[C@@H](C#N)C(=O)N1CCCC1)C2 102762982 HZGBBAMUTPTRNV-LSDHHAIUSA-N 342.395 1.968 30 40 EDEB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O)C1CC1 58193046 PABUXPAMGWWOBX-VOJFVSQTSA-N 340.383 1.240 30 40 EDEB CCOC(=O)[C@@H]1CCCN(C(=O)COC(=O)c2ccc(C#N)cc2)C1 3219317 KJBYXPQNLIEIBL-OAHLLOKOSA-N 344.367 1.517 30 40 EDEB CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 113648509 OYARCVZBPRJTQS-CYBMUJFWSA-N 348.355 1.689 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCCN2CCCCC2)cc1Cl 58561740 ZWMQYCAXHONQHH-UHFFFAOYSA-N 327.837 1.976 30 40 EDEB COCCNC(=S)N/N=C/c1cc(OC)c(OC)cc1OC 3361466 NQMOGONILRBEAG-CXUHLZMHSA-N 327.406 1.157 30 40 EDEB N#Cc1c(NC(=O)C(=O)NCc2ccccn2)sc2c1CCC2 6661456 QTFFSLGSHRDASV-UHFFFAOYSA-N 326.381 1.758 30 40 EDEB C[C@H]1CN(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)C[C@H](C)O1 67100160 FJEAYNNJXPEAPR-KBPBESRZSA-N 343.431 1.741 30 40 EDEB COC(=O)[C@@H]1C/C(=N/NS(=O)(=O)c2ccc(C)cc2)CS1 15894589 VGKIKKAUAYTEOT-GVIGZQTCSA-N 328.415 1.308 30 40 EDEB C[C@H](OC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)NC1CC1 71922206 KNJYHBDXPGSFEV-JTQLQIEISA-N 339.355 1.150 30 40 EDEB CN(C)C(=NCC1CCN(CC(=O)NC(C)(C)C)CC1)N(C)C 79928614 BMQCYDVMFURYTQ-UHFFFAOYSA-N 325.501 1.092 30 40 EDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC1CCCCC1 408709010 OAWYTQUOHYBRSD-UHFFFAOYSA-N 329.400 1.990 30 40 EDEB C#CCn1cc(CN(C)c2ccc([N+](=O)[O-])cc2S(C)(=O)=O)cn1 195576768 JJLPCJHMVAHBBR-UHFFFAOYSA-N 348.384 1.464 30 40 EDEB CCCc1nnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)o1 585129554 NLODHJZOEDEYKN-UHFFFAOYSA-N 337.317 1.603 30 40 EDEB CCC[C@@H](C#N)NC(=O)[C@@H](O)C1CCN(C(=O)OC(C)(C)C)CC1 1615586620 QBDJUGUYLMQRTI-KBPBESRZSA-N 339.436 1.803 30 40 EDEB COc1ccc(OC)c(/C=N\N=C2/NC(=O)[C@H](CC(=O)O)S2)c1 13547915 YQDVDIPZWYORGR-URXIRXLPSA-N 337.357 1.100 30 40 EDEB CN(C)[C@H]1CC[C@H](NC(=O)N2CC(Oc3ccc(C#N)cc3)C2)C1 153688445 GBTSZKDVIMICKS-GJZGRUSLSA-N 328.416 1.814 30 40 EDEB N#CC1(C(=O)N2CCCn3nnc(CN4CCCC4)c3C2)CCCC1 1565554709 XTEGFVVQCAEXOF-UHFFFAOYSA-N 342.447 1.690 30 40 EDEB CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(OC)cc3)[C@@]12C#N 19857692 UFUMKBVNIAIPLX-USXIJHARSA-N 340.383 1.910 30 40 EDEB COCC(=O)N1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1 77929730 BUAUZNYANYKURL-UHFFFAOYSA-N 327.306 1.872 30 40 EDEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1ccc(O)cc1 100254699 FTDMIGKGYOOPND-ZYHUDNBSSA-N 332.316 1.192 30 40 EDEB C#CCN1CCC(C(=O)NC[C@H]2CCCN2C(=O)OC(C)(C)C)CC1 69656557 IRTKDIKIGNCZDJ-MRXNPFEDSA-N 349.475 1.847 30 40 EDEB C#CC[C@H](NC(=O)CCc1cc(F)ccc1Br)C(N)=O 97085800 OZFNMVWNYBSDRK-LBPRGKRZSA-N 341.180 1.514 30 40 EDEB Cc1cc(CN2CCN(C(=O)NCc3ccc(C#N)cc3)CC2)no1 44969000 NLQVLLRGYCZCSZ-UHFFFAOYSA-N 339.399 1.882 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2nc(-c3ccccc3C)no2)c1=O 10853629 MFXPQJBDYVCKID-UHFFFAOYSA-N 337.339 1.308 30 40 EDEB Cc1ccccc1C(=O)NCC/C(O)=N/S(=O)(=O)c1cccnc1 48532271 RFUIPRFLLGSLIE-UHFFFAOYSA-N 347.396 1.855 30 40 EDEB N#C[C@H](NC(=O)CCn1nc2ccccn2c1=O)c1ccsc1 96408443 IUYSSYINJBDKFB-LBPRGKRZSA-N 327.369 1.329 30 40 EDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@H](CCc2ccccc2)C1=O 6218767 LFILPYXNXJCYQE-MRXNPFEDSA-N 341.411 1.740 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12 6606546 CKQYXEPEHARUFW-KRWDZBQOSA-N 342.355 1.134 30 40 EDEB N#C[C@]1(NC(=O)CCC(=O)N2CCOc3ccccc32)CCSC1 71883646 SEKIAECLYNWWAQ-QGZVFWFLSA-N 345.424 1.708 30 40 EDEB Cc1cc(NC(=O)CN2CCN(c3cccc(F)c3C#N)CC2)no1 95469897 TUTYNCVCBJSSQO-UHFFFAOYSA-N 343.362 1.755 30 40 EDEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc2c(c1)OCO2)[C@@H]1C[C@@H]31 408919441 XZTPSTLCOMDHLZ-CVPVQDPWSA-N 336.347 1.802 30 40 EDEB C=CCCS(=O)(=O)N[C@H]1CCN(c2nc(O)cc(C(C)C)n2)C1 1616034410 KOFWFVWRQHNNQK-LBPRGKRZSA-N 340.449 1.380 30 40 EDEB COc1ccc(-c2n[nH]c(SCC(=O)NCCC#N)n2)c(OC)c1 58216584 JUDDUYPCSQKNBH-UHFFFAOYSA-N 347.400 1.611 30 40 EDEB N#Cc1ccnc(N2CCN(c3nc(O)cc(C(F)F)n3)CC2)n1 1888863498 FDTLNTOZPSPHSK-UHFFFAOYSA-N 333.302 1.108 30 40 EDEB O=C(CNC(=O)Cc1cccc2ccccc12)/N=C1/NCCS1 5171847 QJJJCHFNAVZGHP-UHFFFAOYSA-N 327.409 1.718 30 40 EDEB CCOc1cc(C#N)ccc1OCC(=O)N[C@@H]1CCCCNC1=O 40521881 IHTAPOFRESHZQY-CYBMUJFWSA-N 331.372 1.121 30 40 EDEB C=CCn1c(S)nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2c1=O 211072 XDGYCYODWMIAMP-LBPRGKRZSA-N 345.424 1.780 30 40 EDEB C#CCNC(=O)CN1CCCN(C(=O)Cc2cc(C)ccc2C)CC1 79049293 BOMJZKFCUKMQEC-UHFFFAOYSA-N 341.455 1.130 30 40 EDEB N#Cc1ccccc1N1CCCN(C(=O)CN2CSCC2=O)CC1 46849181 PGINTZLEQKSRNT-UHFFFAOYSA-N 344.440 1.130 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)C[C@@H]2CCCO2)CC1 47091549 ARWUEIDPCRHNIE-ZDUSSCGKSA-N 330.388 1.641 30 40 EDEB CC(C)(C)n1cc(C#N)cc1NC(=O)N[C@H]1CCCS(=O)(=O)C1 72285533 IJJALIISOQRILQ-LBPRGKRZSA-N 338.433 1.813 30 40 EDEB CN(c1cccc(C#N)c1)S(=O)(=O)c1cccc(-n2cnnn2)c1 58282615 QKWWWCLUQAGZQE-UHFFFAOYSA-N 340.368 1.359 30 40 EDEB CCn1ccnc1CN(CCOC)S(=O)(=O)c1ccc(C#N)cc1 69668978 MCUWIEPIYZULFB-UHFFFAOYSA-N 348.428 1.612 30 40 EDEB C[C@@H]1CC[C@H](C(N)=O)CN1CC(=O)Nc1ccc(C#N)c(Cl)c1 65553455 YPVCEZMRPSJDPY-PWSUYJOCSA-N 334.807 1.736 30 40 EDEB Cn1c(NCc2ccccc2OC(F)F)c(C#N)c(=O)n(C)c1=O 14142171 WTPZRVKGTZEABK-UHFFFAOYSA-N 336.298 1.169 30 40 EDEB CCN(C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O)C1=CCCCC1 7534898 SMMJBVDICBRDSP-UHFFFAOYSA-N 330.344 1.935 30 40 EDEB N#Cc1cc(Br)ccc1NCCNC(=O)c1ccn[nH]1 96008557 BNIKTABOUPSMBD-UHFFFAOYSA-N 334.177 1.886 30 40 EDEB N#CCCn1ncc2c(NC[C@@H](O)COc3ccccc3)ncnc21 97200137 WMGVJURZHNRNCZ-CYBMUJFWSA-N 338.371 1.592 30 40 EDEB CS(=O)(=O)/N=C(\O)c1csc(-c2ccc3c(c2)OCO3)n1 71855171 HKVPWBIGQGBANX-UHFFFAOYSA-N 326.355 1.803 30 40 EDEB C/N=C(/NCc1nncn1C)N1CCN(c2cccc(Cl)c2)CC1 95959569 IEDFMACCTUMUMG-UHFFFAOYSA-N 347.854 1.366 30 40 EDEB CCNC(=NCc1cccc(CN=C(NCC)NCC)c1)NCC 95944205 LILVYXIJJTXBGR-UHFFFAOYSA-N 332.496 1.837 30 40 EDEB COC(=O)c1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1 22031330 RSETXKDXAVVQLS-UHFFFAOYSA-N 343.368 1.448 30 40 EDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(NC(C)=O)cc3)[C@@]12C#N 55220680 NOCPUCJCHLNQBH-NUEKZKHPSA-N 339.355 1.080 30 40 EDEB COC(=O)C1=C(C(C)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)N2NN=NC2=N1 35147371 LACJODQDEPIJQX-GFCCVEGCSA-N 344.287 1.209 30 40 EDEB N#Cc1ccc(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1 225483728 PWUPWKXRPMMNPQ-OAHLLOKOSA-N 333.351 1.904 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(Cc2nc(C(F)(F)F)cs2)c1 95433593 BGUCAALKPQHJBF-UHFFFAOYSA-N 341.314 1.735 30 40 EDEB O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(O)cc1)c1ccccc1 12338703 SSYKQUDPASWBDC-INIZCTEOSA-N 339.347 1.963 30 40 EDEB Cn1nccc1-c1ccc(CNC(=O)C(=O)Nc2ccccc2C#N)o1 1888978749 CGOTUVRKZRFPEP-UHFFFAOYSA-N 349.350 1.807 30 40 EDEB COc1cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)ccc1O 49209 WGRSWHLOOSSUTQ-CXUHLZMHSA-N 331.353 1.473 30 40 EDEB Cc1cccc(N2CCN(CCC/N=C(/N)N3CCOCC3)CC2)c1 97001288 FNTMHJQKDOKTTE-UHFFFAOYSA-N 345.491 1.154 30 40 EDEB Cc1nn(C[C@@H](O)COc2ccc(C#N)cc2)c(=O)c2noc(C)c12 58331149 QETZUVJUHPCEGN-CYBMUJFWSA-N 340.339 1.313 30 40 EDEB C[C@@](C#N)(NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3)C1CC1 6111611 PUXKCCQXLDFEPH-KRWDZBQOSA-N 342.424 1.755 30 40 EDEB CC(C)N(C)S(=O)(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 95999882 OGFIZCIUPKHCHH-INIZCTEOSA-N 336.461 1.454 30 40 EDEB N#Cc1ccc(CN2CCN(c3cncc(Cl)n3)CC2=O)cc1 78400027 NNUORHUNZHUNOT-UHFFFAOYSA-N 327.775 1.850 30 40 EDEB CCn1nncc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 332421048 FNNGNWOZVQWYKA-UHFFFAOYSA-N 328.351 1.271 30 40 EDEB C/N=C(/NCCC(=O)N(C)C)NCc1ccn(-c2ccccc2)n1 97229781 ANCNXUYQRPPTIB-UHFFFAOYSA-N 328.420 1.016 30 40 EDEB CCN(Cc1ccc(OC)c(F)c1)c1c(C#N)c(=O)n(C)c(=O)n1C 40480161 QOCRMZCAYZDIBL-UHFFFAOYSA-N 346.362 1.130 30 40 EDEB CC1=C(N/N=C2\C(=N)NC(=O)NC2=O)C(=O)[C@H](c2ccccc2)[C@@H]1C 1554504415 BORUKRGYJDKQGW-YWMSPOCYSA-N 339.355 1.025 30 40 EDEB C[C@@H](CC#N)N(C)C(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1 76992126 ROBIOJMHXIUAFK-JTQLQIEISA-N 330.356 1.986 30 40 EDEB O=C[C@@]12O[C@H]3CC[C@@H]4[C@H]3[C@@H]1[C@@H]1[C@@H]3[C@@H]2[C@H]2CC[C@@H]5O[C@@](C=O)([C@@H]3[C@H]52)[C@H]41 104294890 CEPZFXRNVYYPKD-TWAXSKOFSA-N 326.392 1.463 30 40 EDEB Cn1cc(C(=O)[C@H](C#N)C(=O)NC[C@H]2CCCO2)c2ccccc21 103259603 QMGSTMHRHRQVAG-OCCSQVGLSA-N 325.368 1.796 30 40 EDEB N#Cc1cc(CN2C[C@H](C(=O)NCC3CC3)[C@H]3OCC[C@H]32)ccc1F 108525870 LJHGSZNTXIWTCH-CGTJXYLNSA-N 343.402 1.813 30 40 EDEB CCn1cc(C#N)c(=O)n(CC(=O)N(C)[C@@H](C)c2ccccc2)c1=O 10854042 JJPBUROQUOAIQJ-ZDUSSCGKSA-N 340.383 1.121 30 40 EDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 4475939 WWMJFMRVILHPLS-SFHVURJKSA-N 327.384 1.654 30 40 EDEB CCOc1ccc(/N=C(O)/C(C#N)=N\Nc2[nH]cnc2C(N)=O)cc1 4635196 NPQVPCKOEGXWRS-NHDPSOOVSA-N 341.331 1.487 30 40 EDEB Cn1cnc2c1CCN(C[C@H](O)COc1ccc(CC#N)cc1)C2 69653144 IXVDHFFXLLJWQL-HNNXBMFYSA-N 326.400 1.284 30 40 EDEB N#Cc1cc(S(=O)(=O)N[C@H]2CCCS(=O)(=O)C2)ccc1Cl 69737297 RKSCXPXOIYDCJW-JTQLQIEISA-N 348.833 1.067 30 40 EDEB C=CCNC(=O)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1 67610580 MFKRTIKDYCRNAS-UHFFFAOYSA-N 325.434 1.701 30 40 EDEB CCCCn1c(N)c(N(C)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O 7799594 IHKGOTQSAXMFMU-UHFFFAOYSA-N 341.371 1.067 30 40 EDEB C[C@@H](OC[C@@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 69282983 CNQXQPDRPNXAIR-YPMHNXCESA-N 338.385 1.788 30 40 EDEB Cc1cccc(S(=O)(=O)N2CCC[C@H](Cn3cncn3)C2)c1C#N 95994953 QISDYKZIPHSTFF-CQSZACIVSA-N 345.428 1.559 30 40 EDEB CN(C)c1oc(-c2ccc(S(=O)(=O)N3CCCC3)o2)nc1C#N 71285607 QWGHCPKISBPYNP-UHFFFAOYSA-N 336.373 1.657 30 40 EDEB C=CCO[C@@H]1CCN(C(=O)c2ccncc2F)[C@H]1Cc1cnn(C)c1 96200247 BBVUGOSTAPFXAR-DLBZAZTESA-N 344.390 1.983 30 40 EDEB N#Cc1ccc(C(=O)N2Cc3nccn3C[C@@H](Cn3cccn3)C2)cc1 96067064 DXJDBJCDRURYML-MRXNPFEDSA-N 346.394 1.924 30 40 EDEB C[C@H]1C[C@@H](C(=O)NCCn2cc(C#N)c(O)nc2=O)CC(C)(C)C1 585130971 HGKJPVFYPACZLL-NWDGAFQWSA-N 332.404 1.399 30 40 EDEB CN(CC(=O)NC1(C#N)CCCC1)Cc1ccc2c(c1)OCCO2 44867560 ZYHQJWLLFCGTOE-UHFFFAOYSA-N 329.400 1.842 30 40 EDEB C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCCC[C@H]1C 60366837 XKFJRQYUDAENCN-OLZOCXBDSA-N 335.429 1.626 30 40 EDEB C=CCNC(=O)CN1CCN(Cc2csc(C(C)(C)C)n2)CC1 29710607 QZDHESISJJMCLV-UHFFFAOYSA-N 336.505 1.860 30 40 EDEB COC(=O)C(=O)[C@@]1(c2ccccc2)C(=O)C(c2ccccc2)=C[C@H]1O 1591676 KXQBOFWQKVZTIJ-OXQOHEQNSA-N 336.343 1.694 30 40 EDEB C[C@](C#N)(NC(=O)CN1CCN(CCc2ccccc2)CC1)C1CC1 27576601 LDKMLSYXHRSMRB-HXUWFJFHSA-N 340.471 1.655 30 40 EDEB C=CCN(C(=O)c1cn2ccc(C)cc2n1)[C@H]1CCS(=O)(=O)C1 58344112 USHNAQFOHWNPIQ-ZDUSSCGKSA-N 333.413 1.458 30 40 EDEB Cc1nccn1[C@@H]1CCCN(C(=O)CN(C)c2ccc(C#N)cn2)C1 69778485 WQHLXTYASOFOLZ-MRXNPFEDSA-N 338.415 1.758 30 40 EDEB COc1ccc(Cl)cc1Cn1c(=O)c(C#N)cn(C2CC2)c1=O 31458228 HUBIDPQACPRPOG-UHFFFAOYSA-N 331.759 1.927 30 40 EDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 86053417 NMZQHZOPHZNZCX-XTJHUYNNSA-N 342.417 1.837 30 40 EDEB CC[C@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1cc(C#N)n(C)c1C 78898738 KNLIWRJEKXYETP-BBRMVZONSA-N 338.477 1.355 30 40 EDEB Cc1nc(N/N=C/c2cccc([N+](=O)[O-])c2)cc(N2CCOCC2)n1 5003237 WOGPBQVFWVUTSG-GZTJUZNOSA-N 342.359 1.976 30 40 EDEB C=CCS(=O)(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1 19016115 LEBLARMMJVBHOC-UHFFFAOYSA-N 331.397 1.283 30 40 EDEB N#Cc1ccc(N2CCC[C@@](O)(CC(N)=O)C2)cc1C(F)(F)F 591620382 WJUJZSJCCFKMGW-CQSZACIVSA-N 327.306 1.784 30 40 EDEB Cc1cc(N2CCN(c3cnccc3C#N)CC2)nc(N2CCCC2)n1 1889103541 IAPRQVLTSUHFTN-UHFFFAOYSA-N 349.442 1.979 30 40 EDEB CCOC(=O)CN(CC(=O)N(C)C(C)(C)C#N)Cc1ccc(F)cc1 50964577 JZHARNYACNFWKZ-UHFFFAOYSA-N 349.406 1.951 30 40 EDEB Cc1cc(F)cc2c(N3CCC(S(N)(=O)=O)CC3)c(C#N)cnc12 76062941 MUGQNEBUJWPTLU-UHFFFAOYSA-N 348.403 1.811 30 40 EDEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 100937668 HDNFJRNFMRLJAU-JJLJGCLUSA-N 338.454 1.944 30 40 EDEB C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC1(C#N)CCN(C)CC1 72281850 ZBZOIMHHPLERLE-LBPRGKRZSA-N 348.834 1.562 30 40 EDEB CN(C)C[C@@H](Cc1ccccc1)NC[C@@H]1CNc2c(C#N)cnn2C1 65593690 DSCDCTBJPSLAFE-SJLPKXTDSA-N 338.459 1.559 30 40 EDEB C=CCN(C(=O)Cc1cn2cccc(C)c2n1)[C@H]1CCS(=O)(=O)C1 69846547 HKMDVSLLPRVKGQ-HNNXBMFYSA-N 347.440 1.387 30 40 EDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-n2cnnn2)cc1 6553694 IASOMPKJDSZPMM-GFCCVEGCSA-N 334.339 1.940 30 40 EDEB NS(=O)(=O)c1ccc(N/N=C/c2ccsc2)c([N+](=O)[O-])c1 5754635 PJJYVLXMECNKMV-AWNIVKPZSA-N 326.359 1.750 30 40 EDEB O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccn1)c1ccc(F)cc1 15109786 PZILURORAUCJLC-HNNXBMFYSA-N 342.326 1.791 30 40 EDEB CN(C(=O)COC(=O)c1ccc(O)cc1O)C1(C#N)CCCCC1 7255464 HKFDDJRQMRQCOC-UHFFFAOYSA-N 332.356 1.939 30 40 EDEB Cn1cc([C@@H]2C[C@@H]2C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cn1 71830645 XNLYJTOBWQBFDT-HOTGVXAUSA-N 336.399 1.139 30 40 EDEB CC(C)=C[C@H]1[C@@H](C(=O)NCCN/C(O)=C2/N=CC=CC2=O)C1(C)C 227157073 KETQAHICYFZNER-PLOGBLAWSA-N 331.416 1.867 30 40 EDEB C=CCNC(=O)[C@H](C)n1nc(-c2ccc(OC)cc2)c(OC)cc1=O 96101088 IEGOUJBGTHUTKI-LBPRGKRZSA-N 343.383 1.791 30 40 EDEB CO[C@@H]1C[C@@H](c2ncc[nH]2)N(S(=O)(=O)CC2(C#N)CCCC2)C1 591617637 GNMPPROHUVITPO-OLZOCXBDSA-N 338.433 1.585 30 40 EDEB C=C(CO)C(=O)O[C@H]1CC(C)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@H]12 299806725 NOZAJYKZMCFNFG-GVDBMIGSSA-N 348.395 1.593 30 40 EDEB biogenic,in-vitro CC[C@@H]1CN(C(=O)CCc2c(C)nc3c(C#N)cnn3c2C)CCO1 30848581 PCBVDZJXQURJOZ-OAHLLOKOSA-N 341.415 1.788 30 40 EDEB O=S(=O)(N=C1NCN(C2CCCC2)CN1)c1ccc(Cl)cc1 30874864 SYZLAXNGILZLSC-UHFFFAOYSA-N 342.852 1.737 30 40 EDEB C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 100150666 IXORZMNAPKEEDV-ZMNHPKSASA-N 346.379 1.027 30 40 EDEB COc1cccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101313623 XJNUAZDEHNMGTD-GNSSOAERSA-N 340.426 1.317 30 40 EDEB C[C@](C#N)(NC(=O)CN1CCN(CCc2cccs2)CC1)C1CC1 58135743 BICQKRUOPWIUBX-GOSISDBHSA-N 346.500 1.717 30 40 EDEB Cc1ccc([C@H](CNC(=O)N(C)C[C@H](C)C#N)N2CCOCC2)o1 44967270 PKCXGPOCQNODEY-HIFRSBDPSA-N 334.420 1.762 30 40 EDEB C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2cccs2)c1 58367881 BNOPOBRXMOWDBB-UHFFFAOYSA-N 334.422 1.671 30 40 EDEB C[C@@H](NC(=O)c1ccc(F)c(S(N)(=O)=O)c1)c1ccc(C#N)cc1 59011482 ZSFPKTMXMDVWMX-SNVBAGLBSA-N 347.371 1.836 30 40 EDEB C=CCN(CC(=O)NC(C)C)S(=O)(=O)c1ccc(C(C)=O)cc1 14094875 YNDQOVHOBITRJB-UHFFFAOYSA-N 338.429 1.591 30 40 EDEB N#Cc1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1 7395476 UYBURPGKDQXUAW-UHFFFAOYSA-N 335.319 1.700 30 40 EDEB C#CCN(C(=O)Nc1ccccc1N(C)CC)[C@@H]1CCS(=O)(=O)C1 91174902 BHECGVRCXACOOI-CQSZACIVSA-N 349.456 1.797 30 40 EDEB N#Cc1ccc(OCC[C@H]2CO[C@H]3CN(C(=O)CC4CC4)C[C@@H]23)nc1 306127761 GGUVIPCYFYTVMV-ULQDDVLXSA-N 341.411 1.996 30 40 EDEB Cc1ccc(S(=O)(=O)NC2CN(c3cc(C)ncc3C#N)C2)cc1 567379591 ULFIENULWVFBPG-UHFFFAOYSA-N 342.424 1.737 30 40 EDEB Cc1[nH]nc(NC(=O)c2ccc(=O)n(-c3cccc(F)c3)c2)c1C#N 571910153 UNXZMMIRDAZTPQ-UHFFFAOYSA-N 337.314 2.132 30 40 EDEB C=CCn1c2c(ccc1=O)C[C@H](NS(=O)(=O)c1ccccc1)CC2 96067640 SASDLDQMOCVYDT-OAHLLOKOSA-N 344.436 1.870 30 40 EDEB C=CCOC[C@H]1CN(C(=O)c2ccncc2F)Cc2ccnn2C1 96189038 SIXZVSSXPJHZCT-ZDUSSCGKSA-N 330.363 1.892 30 40 EDEB C#CC[N@+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H](O)C2 252460983 JQICIHDXPAIITB-OQEAXXHESA-N 344.431 1.050 30 40 EDEB biogenic Cc1nc(N2C[C@@H](O)[C@H](Oc3cnn(C)c3)C2)c(Cl)cc1C#N 599115078 SAWBALTUOXUWLD-ZIAGYGMSSA-N 333.779 1.277 30 40 EDEB C=CCN(CCc1ccccc1)CC(=O)N[C@@H]1CCS(=O)(=O)C1 58307365 QHDLZVSCENEBGZ-MRXNPFEDSA-N 336.457 1.020 30 40 EDEB Cc1ccc(S(=O)(=O)N/N=C\c2cccc([N+](=O)[O-])c2O)cc1 5496253 ULWARJDLZBZBKK-DHDCSXOGSA-N 335.341 1.921 30 40 EDEB N#Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 15302883 GEDRJXWQPKCZOA-QGZVFWFLSA-N 329.400 1.260 30 40 EDEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)C2(F)CC2)C3)nc1 1565542717 XKUVEDWLNCKOAE-CJNGLKHVSA-N 331.347 1.309 30 40 EDEB COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)cc1 813433 YKNFFDRHCRUDAL-OAHLLOKOSA-N 335.356 1.599 30 40 EDEB C#CCOc1c(OC)cccc1[C@@H]1NC(=O)NC(C)=C1C(=O)OCC 4476171 XBFVOZCUVATKFT-HNNXBMFYSA-N 344.367 1.898 30 40 EDEB CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(S(C)(=O)=O)cc1 1402518 IOAFIYGXAVMRQS-FOWTUZBSSA-N 343.430 1.552 30 40 EDEB C=CCNC(=O)COC(=O)c1cccc(I)c1 3294452 CQAYDVJYFDLIRP-UHFFFAOYSA-N 345.136 1.750 30 40 EDEB CCCS(=O)(=O)NCCCc1nn2c(C)cc(C)nc2c1C#N 57005960 NBXHBHJXOFAMPY-UHFFFAOYSA-N 335.433 1.480 30 40 EDEB O=C(C#Cc1ccccc1)NCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102684375 QWBZOJPHFDLVRQ-PBWTXFEYSA-N 348.402 1.352 30 40 EDEB Cc1cc(C)c(C#N)c(NCCCn2nc3n(c2=O)CCCC3)n1 96406191 GIMLTPAQTQTNAD-UHFFFAOYSA-N 326.404 1.767 30 40 EDEB N#Cc1nccnc1N1CCCN(C(=O)Cc2cccc(F)c2)CC1 75094122 OFVMGSBYIIHKSW-UHFFFAOYSA-N 339.374 1.769 30 40 EDEB CN1C[C@@H](COc2ccc(C#N)cn2)CC12CN(c1ncccn1)C2 585093718 AEBMYMJAPCIHIY-HNNXBMFYSA-N 336.399 1.333 30 40 EDEB N#CCCNS(=O)(=O)c1cccc(C(=O)NCc2ccccc2)c1 12811909 PHABUKBULLHLHE-UHFFFAOYSA-N 343.408 1.809 30 40 EDEB C[N+]1(C[C@H]2CN(/N=C\c3ccc([N+](=O)[O-])o3)C(=O)O2)CCCCC1 17313404 YTIZWEPUEYDIFT-WPBJZHHJSA-N 337.356 1.973 30 40 EDEB C#C[C@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1 4594202 KWJKJCMSWXDPBI-QGZVFWFLSA-N 343.387 1.275 30 40 EDEB N#Cc1c(SCC(N)=O)nc(N2CCOCC2)c2c1CCCC2 20573388 CGSGTJYEOLTELJ-UHFFFAOYSA-N 332.429 1.246 30 40 EDEB CC(C)(C)OC(=O)N1CCC(C(=O)ON2C(=O)CCC2=O)CC1 59212929 ZOUQKBHJISIGOC-UHFFFAOYSA-N 326.349 1.241 30 40 EDEB CC(=O)N1CCC(CN2CCN(Cc3ccc(C#N)cc3)CC2)CC1 58379486 PJTSCYLNPCMAAB-UHFFFAOYSA-N 340.471 1.934 30 40 EDEB C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2OC)C(=O)NC1=S 408901253 CPOHRUOLYVSVKM-CSKARUKUSA-N 347.352 1.416 30 40 EDEB COc1c([C@H]2CCCN2CC(=O)N[C@@](C)(C#N)C2CC2)c(C)nn1C 72253676 JNSNDBGKQADGND-KDOFPFPSSA-N 345.447 1.683 30 40 EDEB C#CCCN1CCN(S(=O)(=O)C2=Cc3ccccc3CC2)CC1 68270825 BUXAFVHELIYWAF-UHFFFAOYSA-N 330.453 1.944 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CCc2nccn2C1 97197464 OUJVVQTUAJFSMN-CYBMUJFWSA-N 339.399 1.124 30 40 EDEB C[C@@H](CNC(=O)N1CC(Oc2ccc(C#N)cc2)C1)Cn1cccn1 97142027 WVBVQMRFKDPYGN-AWEZNQCLSA-N 339.399 1.864 30 40 EDEB Cc1cccn2c(=O)c3cc(C#N)c(=O)n(Cc4cccnc4)c3nc12 37866376 YCWGZOQLMYAVCA-UHFFFAOYSA-N 343.346 1.633 30 40 EDEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218017822 JAZXNKZQBHGWAS-XEZPLFJOSA-N 339.413 1.659 30 40 EDEB NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(O)c(O)c1 49548378 LJPWSGQASOTDAD-HNNXBMFYSA-N 340.339 1.415 30 40 EDEB N#Cc1ccc(NC(=O)N2C[C@H](O)[C@@H](N3CCCC3)C2)cc1Cl 75094188 DKDVTPUWJPOQTE-GJZGRUSLSA-N 334.807 1.884 30 40 EDEB C=C(C)C[C@@H](C)C(=O)N1CCN(C[C@H]2CCCS2(=O)=O)CC1 585128557 FKUJGAVPIUODOM-HUUCEWRRSA-N 328.478 1.310 30 40 EDEB CO[C@@H]1C[C@@H](c2ncc[nH]2)N(CC(=O)N(C)C2(C#N)CCCCC2)C1 591653446 PBGBTQSFOSGELW-CABCVRRESA-N 345.447 1.856 30 40 EDEB C[C@@H](NC(=O)Nc1cc2n(n1)CCN(C)C2=O)c1ccc(C#N)cc1 1615548651 HKIYQZPOIRAAKT-LLVKDONJSA-N 338.371 1.723 30 40 EDEB CCCCNC(=O)CN1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 25372216 UVOSFXRHZAKRQN-UHFFFAOYSA-N 345.403 1.505 30 40 EDEB CCC[C@@]1(C)NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O 51373761 RQOMCKZKCGNNHW-KBXCAEBGSA-N 345.399 1.603 30 40 EDEB COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC(=O)O)ccc1O 74476 DCDBOFCYAVZNBE-AWEZNQCLSA-N 335.312 1.160 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(Cc2nc(Cc3ccccc3)no2)c1 77938002 LQGRKHZBWSUKFA-UHFFFAOYSA-N 348.362 1.233 30 40 EDEB COC(=O)C1CCN(S(=O)(=O)/N=C(\O)[C@H]2CC=CCC2)CC1 52767451 JKGSVGSPEURCMB-NSHDSACASA-N 330.406 1.429 30 40 EDEB N#CC1(NC(=O)CN2CCCC[C@H]2Cn2cncn2)CCCCC1 69701240 KVZFXVXMRAOOSF-HNNXBMFYSA-N 330.436 1.475 30 40 EDEB CN(C)C(=O)c1cccc(NC(=O)CO/N=C(/N)c2cccs2)c1 42086573 PLEHKOFYKQRZSC-UHFFFAOYSA-N 346.412 1.726 30 40 EDEB CC(/C=N\NC(=S)SCc1ccccc1)=N\NC(N)=S 104191993 UTRNXMRQJSRDEF-QKYSDSTLSA-N 325.488 1.989 30 40 EDEB C[C@@H](C#N)CN(C)c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O 48367266 ZAQLOYOEASHGIQ-JTQLQIEISA-N 330.431 1.089 30 40 EDEB Cc1cnn(CCNCC(=O)Nc2sc3c(c2C#N)CCC3)c1 69951971 UKIVIOVXRVCJLE-UHFFFAOYSA-N 329.429 1.842 30 40 EDEB CCCC(=O)N1CCCC[C@@H]1C(=O)NCCNc1ncccc1C#N 71883261 WIVRDZSOCKWLQD-OAHLLOKOSA-N 343.431 1.663 30 40 EDEB Cc1nnc(N2CCC[C@H]2C(=O)NCC(F)(F)F)c(C#N)c1C 71904104 CHTRWEVQIWBCKL-NSHDSACASA-N 327.310 1.612 30 40 EDEB CC(=O)N1CC[C@H](N[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)[C@H](C)C1 89937388 LNDZDRPFHGQCTK-JEBQAFNWSA-N 340.427 1.510 30 40 EDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(N)C#N 218201206 YYRXNZLCIMNUES-UTUOFQBUSA-N 329.219 1.571 30 40 EDEB COc1cc(N2CC[C@@]3(CC(=O)N(c4cccc(C#N)c4)C3)C2)ncn1 96238876 FDSIATYYABDYBN-LJQANCHMSA-N 349.394 1.990 30 40 EDEB Cc1nnc(N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)n1N 13476462 XLZDLXTZFGCLKX-IUXPMGMMSA-N 326.316 1.705 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 17042525 KXAFSTSSWMNRIG-PDOPJTIDSA-N 342.417 1.443 30 40 EDEB O=C1COc2ccccc2N1C/C(O)=N/c1nc(C(F)(F)F)n[nH]1 36714144 KQLJYWDRLAFJBQ-UHFFFAOYSA-N 341.249 1.837 30 40 EDEB C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1ccncc1 4714579 IXGIMIGXZOLWEU-CPNJWEJPSA-N 338.419 1.913 30 40 EDEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/C3CC3)NC2=O)c([N+](=O)[O-])c1 7126666 CWEDNCJZUACACU-LBPRGKRZSA-N 348.384 1.982 30 40 EDEB Cc1ccccc1CN(C)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O 7534749 JUBIGCSUHQUAPV-UHFFFAOYSA-N 340.339 1.595 30 40 EDEB Cn1c(N2CCC(=Cc3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O 95408673 ZVWWFNTZVQPERE-UHFFFAOYSA-N 336.395 1.639 30 40 EDEB CN1CCN(c2nn(-c3ccccc3C(F)(F)F)nc2C#N)CC1 256047610 NKQAKRLMNAEJPV-UHFFFAOYSA-N 336.321 1.910 30 40 EDEB CC(C)(C)CNC(=O)C(C)(C)NC[C@@H](O)COc1ccccc1C#N 585118051 WSNZYHPKGOBRHS-OAHLLOKOSA-N 347.459 1.828 30 40 EDEB N#C[C@]1(c2ccccn2)CCCN(C(=O)c2cc([N+](=O)[O-])n[nH]2)C1 585113294 AIVLDIRTLNBWHM-OAHLLOKOSA-N 326.316 1.410 30 40 EDEB CN([C@@H](CC(N)=O)C(F)(F)F)S(=O)(=O)c1cccc(CC#N)c1 1615550826 MLASIAFVEBWJRH-NSHDSACASA-N 349.334 1.179 30 40 EDEB COC(=O)/C(=N/Nc1nnc(C)n1N)[C@@H](C#N)c1ccc(Cl)cc1 17197120 PSTOWCVBIURTQA-QMDUKARKSA-N 347.766 1.202 30 40 EDEB Cc1nc(N=C2NCN(Cc3cccnc3)CN2)nc2ccccc12 19323479 XLVNNUVTQQYCNJ-UHFFFAOYSA-N 333.399 1.931 30 40 EDEB CS(=O)(=O)NC1CC2(CCN(C(=O)C3(C#N)CCCC3)C2)C1 1565546262 XSKIDHILSAHULO-UHFFFAOYSA-N 325.434 1.001 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2636583 PQSYWRQTCLVFEV-NSHDSACASA-N 345.380 1.612 30 40 EDEB C[C@H]1CN(c2cc(N3CCO[C@H](C)C3)cc(C#N)c2[N+](=O)[O-])CCO1 106914110 LMHGKOUKZUBFEL-OLZOCXBDSA-N 346.387 1.917 30 40 EDEB N#Cc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1 3517396 NTQLQNHOHMFLAR-UHFFFAOYSA-N 329.356 1.874 30 40 EDEB COC(=O)c1ccc(NC(=O)CN(CCC#N)C2CCOCC2)cc1 70018720 ZKDKMEDPHZZAAG-UHFFFAOYSA-N 345.399 1.806 30 40 EDEB N#Cc1ccc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)cc1Cl 6083479 FLRPMSZMOZEMRK-UHFFFAOYSA-N 331.715 1.641 30 40 EDEB N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)COCC2CC2)cc1 65490541 ICPCFMLPPLXNMZ-OAHLLOKOSA-N 345.424 1.825 30 40 EDEB Cc1cnn([C@H]2CCCN(C(=O)CN(C)c3ccc(C#N)cn3)C2)c1 71185900 BTATVVXEZFMDGK-INIZCTEOSA-N 338.415 1.758 30 40 EDEB CC(C)(C#N)C(=O)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1 96005238 LTUHGSFFMOGHIZ-ZDUSSCGKSA-N 327.450 1.389 30 40 EDEB CCn1nc(C)c(CNc2ccc(S(N)(=O)=O)cc2C#N)c1C 95403187 QEGBISQJEQXPBK-UHFFFAOYSA-N 333.417 1.651 30 40 EDEB Cc1cc(CN(c2cn[nH]c2)S(=O)(=O)c2cccc(C#N)c2)no1 95400241 MOKYPCUCFGYUHF-UHFFFAOYSA-N 343.368 1.973 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2ccccn2)CC1 31296252 LYZYNZODVCDKOL-UHFFFAOYSA-N 342.424 1.460 30 40 EDEB Cn1cc([C@H]2CSCCN2S(=O)(=O)c2cccc(C#N)c2)cn1 190529660 IHOALOPYPWVUHO-OAHLLOKOSA-N 348.453 1.771 30 40 EDEB COCCN1CCOC[C@]2(C1)CN(c1ccc(C#N)cc1)CCO2 96076606 JKMOMJCCRSFPHL-SFHVURJKSA-N 331.416 1.112 30 40 EDEB C=CCOc1ccccc1C(=O)N1CCC(N2CC[C@@H](O)C2)CC1 585113871 KQLVAUCOVBONPN-MRXNPFEDSA-N 330.428 1.923 30 40 EDEB C=C[C@]1(C)C=C2C(=O)C3=C4[C@](C)(CCC[C@]4(C)[C@]2(O)[C@H](O)C1)[C@H](O)O3 514287757 DVIBNAPGGXYIPD-XJZZBMIWSA-N 346.423 1.983 30 40 EDEB biogenic,in-vitro CC(C)N1CCc2c(C#N)c(N3CCOCC3)n3cnnc3c2C1 20677437 HGEPNFNQWYNOHY-UHFFFAOYSA-N 326.404 1.204 30 40 EDEB CS(=O)(=O)Nc1ccccc1CNC(=O)c1ccc(C#N)cc1 32930702 SWKLXLPOATWSSG-UHFFFAOYSA-N 329.381 1.860 30 40 EDEB CC/N=C(/NCCc1nc(C(C)C)no1)N1CCN(C2CC2)C(=O)C1 97013818 AYIJLAXCEZIGSO-UHFFFAOYSA-N 348.451 1.008 30 40 EDEB C[C@H](O)CN1CCC(CN(C)CCOc2cccc(C#N)c2)CC1 69979393 NCJPJIBKUIHURN-INIZCTEOSA-N 331.460 1.962 30 40 EDEB CCOC(=O)[C@@H]1[C@H](c2ccco2)[C@]2(C#N)C(=N)O[C@]1(C)C2(C#N)C#N 102936766 UCAZKOGHTSCQJD-WXRXAMBDSA-N 338.323 1.866 30 40 EDEB C[C@H](O)[C@H](O)[C@H](O)C(/C=N/Nc1ccccc1)=N/Nc1ccccc1 104256866 LUUVKBNRGZNGPZ-USTCQORJSA-N 342.399 1.655 30 40 EDEB COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(N)(=O)=O 29704045 PDQSTHOATQKHHD-UHFFFAOYSA-N 345.380 1.661 30 40 EDEB C#CC[C@@H](NC(=O)c1cccc(Br)c1Cl)C(N)=O 96002154 DDJPKGZXROBHKO-SECBINFHSA-N 329.581 1.710 30 40 EDEB COC(=O)[C@H](NC(=O)c1cc(C#N)cn1C)c1cc(C)c(O)c(C)c1 96011913 WASDYMXPMKTYIN-OAHLLOKOSA-N 341.367 1.863 30 40 EDEB C=C(Br)CNC(=O)c1cc(C(N)=O)n(-c2ccccc2)n1 71893693 WMFFOHUPWMVJLA-UHFFFAOYSA-N 349.188 1.610 30 40 EDEB N#Cc1cc(S(=O)(=O)N[C@@]2(CO)CCc3ccccc32)ccc1F 95433441 NPBQISWMWZDVKU-QGZVFWFLSA-N 346.383 1.810 30 40 EDEB Cc1cc(C)n(C[C@H](C)CNc2ccc(S(N)(=O)=O)cc2C#N)n1 96429187 QLKRMEWQEOBIPE-LLVKDONJSA-N 347.444 1.767 30 40 EDEB N#Cc1cccc(C(=O)N2CCn3c(Cn4cncn4)cnc3C2)c1 96201146 FNXQRFJMJVZVQG-UHFFFAOYSA-N 333.355 1.051 30 40 EDEB C=CCN1CC[C@H](N(C)S(=O)(=O)c2ccc(F)cc2C)C1=O 281460880 ILGFLZRSOCRRAU-ZDUSSCGKSA-N 326.393 1.542 30 40 EDEB CC(C)(CO)Cc1cn([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)nn1 603197104 ZOJRJRARLDHPPL-MRXNPFEDSA-N 339.399 1.689 30 40 EDEB N#Cc1ccc(S(=O)(=O)CCN(CCO)c2ccccc2)cc1 85822859 APFNTJDLVDVGBZ-UHFFFAOYSA-N 330.409 1.831 30 40 EDEB N#Cc1nccnc1N1CCN(c2nccc(N3CCCC3)n2)CC1 1166915841 NUKBJVQGYMIXNW-UHFFFAOYSA-N 336.403 1.065 30 40 EDEB C#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(F)c21 100877871 MHQADBVOUHTRKL-VLGSPTGOSA-N 345.355 1.051 30 40 EDEB C#CCN1CCC(C(=O)N(C)CC(=O)Nc2cccc(F)c2)CC1 50028709 VYLUILVHUXILJC-UHFFFAOYSA-N 331.391 1.568 30 40 EDEB N#Cc1ccc(NC(=O)CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)cc1 2628027 KUXZCUPHIACNPS-INIZCTEOSA-N 348.362 1.660 30 40 EDEB N#Cc1c(NC(=O)CCN2CCC(C(N)=O)CC2)sc2c1CCC2 22198082 OYGSJGACRIDEBE-UHFFFAOYSA-N 346.456 1.634 30 40 EDEB N#Cc1cc2c(nc1N1CCC(CS(N)(=O)=O)CC1)CCCC2 104332987 VGBLHRQXGIDEFU-UHFFFAOYSA-N 334.445 1.337 30 40 EDEB COCC/N=C(/N)NC[C@H](c1ccc(OC)cc1)N1CCCCC1 58162914 XLOVUXSDXAWRLM-QGZVFWFLSA-N 334.464 1.773 30 40 EDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N(C)[C@H]1CCS(=O)(=O)C1 44891358 LSQKLONSLXJKMU-LBPRGKRZSA-N 347.396 1.510 30 40 EDEB C=CCN(CC(F)(F)F)C(=O)c1cccc(S(=O)(=O)NC)c1 58272693 BFXQQLMCDQDPQP-UHFFFAOYSA-N 336.335 1.785 30 40 EDEB COc1ccc(S(=O)(=O)/N=C(\O)c2cnn3cccnc23)cc1C 58280533 SZTKZXKGQZLBTH-UHFFFAOYSA-N 346.368 1.740 30 40 EDEB N#Cc1ccccc1OCC(=O)N1CC[C@H](C(N)=O)c2ccccc21 89451676 DYBXXOUTORXRIQ-HNNXBMFYSA-N 335.363 1.943 30 40 EDEB CCN(C(=O)CSc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1 75146488 UQBALWVNEAYAJC-CYBMUJFWSA-N 338.454 1.686 30 40 EDEB CN/C(=N/C[C@@H]1CCOc2ccccc21)NCCN1CCOCC1 225455127 LHJFOSLKTKFCKN-HNNXBMFYSA-N 332.448 1.050 30 40 EDEB CCOC(=O)C1(NC(=O)CN(C)c2ccc(C#N)cn2)CCCC1 62284512 PSCGWSQACSISQE-UHFFFAOYSA-N 330.388 1.382 30 40 EDEB C#C[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1N1CCSCC1 1615050801 KPBPGUTVMFDLQY-GFCCVEGCSA-N 335.454 1.411 30 40 EDEB CCN(CC)c1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3[nH]2)cc1 6380242 TVSUVYFTMVDJKD-DJKKODMXSA-N 325.376 1.938 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(Cc2ncc(-c3ccccc3)o2)c1=O 31456966 IFILTKUZQHKPHN-UHFFFAOYSA-N 334.335 1.920 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(Cc2cn3ccccc3c2C#N)c1 32902169 ZSZNZRUWRIMDPH-UHFFFAOYSA-N 332.319 1.679 30 40 EDEB C=CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N=C1S 1275637 SBXLJMZGFABDDD-ZRDIBKRKSA-N 347.396 1.340 30 40 EDEB N#Cc1c(Cl)nsc1NC[C@H]([C@@H]1CCOC1)N1CCOCC1 47405396 MUBRSZXVQZQUNA-ZYHUDNBSSA-N 342.852 1.817 30 40 EDEB C=CCCO[C@@H](C)C(=O)N[C@@H](CC)CNC(=O)[C@@H](C)OCCC=C 106584996 HXCCHPNLJKCOIZ-PMPSAXMXSA-N 340.464 1.960 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)[C@H](C)c2ccncc2)CC1 108461440 CQWCWCQFVROPMF-SJLPKXTDSA-N 343.475 1.767 30 40 EDEB C[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)NC1(C#N)CCCCC1 39223096 POGWDIHOZNRIPW-GFCCVEGCSA-N 347.371 1.284 30 40 EDEB C#CCN(Cc1ccco1)S(=O)(=O)c1cnc2c(c1)c(C)nn2C 69328150 VORRXFQRUIBOPY-UHFFFAOYSA-N 344.396 1.694 30 40 EDEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1OC 32594700 CYLBUOUMKRAOAT-RNTKUPIKSA-N 326.352 1.845 30 40 EDEB COc1ccccc1OCC/N=C(\N)Nc1ncccc1[N+](=O)[O-] 225242373 XJCWTZXLFUHEQG-UHFFFAOYSA-N 331.332 1.804 30 40 EDEB O=S(=O)(NCC#CCN1CCCC1)c1cccc2cccnc12 75164710 QHSWUSVZTCYFKK-UHFFFAOYSA-N 329.425 1.612 30 40 EDEB C[C@H](Cc1ccncc1)/N=C(/O)N1CCC2(CC1)N=C(O)N(C)C2=O 329344077 BNSJSTUEEFFDRA-GFCCVEGCSA-N 345.403 1.147 30 40 EDEB C=CCNC(=O)C(=O)c1cn(CC(=O)N(CC)CC)c2ccccc12 3007566 SBIMUXORCRNEGA-UHFFFAOYSA-N 341.411 1.995 30 40 EDEB N#Cc1cc(CN2CCC(N3CCC[C@H]3C(N)=O)CC2)ccc1F 97032377 HSNYXGKAUQNIAV-KRWDZBQOSA-N 330.407 1.611 30 40 EDEB N#CC1(NC(=O)COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)CCCC1 103137819 JDEMRYRRIMTOOB-CHWSQXEVSA-N 332.400 1.878 30 40 EDEB Cn1cccc1C(=O)CN1CCN(c2oc(C3CC3)nc2C#N)CC1 29249449 YQNXLAKLMUYDQY-UHFFFAOYSA-N 339.399 1.767 30 40 EDEB COc1cc(/C=C/C(=O)N2CCC(C(N)=O)CC2)ccc1OCC#N 3534028 ZSDSFOVIZROJHQ-HWKANZROSA-N 343.383 1.335 30 40 EDEB CN(C)C[C@@H](O)Cn1cc(Nc2ccc([N+](=O)[O-])cc2C#N)cn1 69744966 ZLLGUUFDCUIVTE-CQSZACIVSA-N 330.348 1.329 30 40 EDEB C#CCOc1ccc(CCNC(=O)N[C@H](C)c2nc(C)no2)cc1 69808523 GFUOLGCASKPSRY-GFCCVEGCSA-N 328.372 1.993 30 40 EDEB C=CC[C@@]1(Cl)C(=O)C(Cl)=C(N2CCOCC2)C1(OC)OC 4872005 KEIYAGYJHSHTTO-CYBMUJFWSA-N 336.215 1.895 30 40 EDEB O=C(NC/C(O)=N/c1ncn[nH]1)N1CCN(c2ccc(F)cc2)CC1 71286288 NCWMBFAPFDPLJR-UHFFFAOYSA-N 347.354 1.064 30 40 EDEB C[C@H]1C[C@H](C)CN(CCNc2ccc(S(N)(=O)=O)cc2C#N)C1 96429178 ATPHPGDABUVWAZ-STQMWFEESA-N 336.461 1.595 30 40 EDEB Cn1cc([C@H]2C[C@H]2C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cn1 71830648 XNLYJTOBWQBFDT-HZPDHXFCSA-N 336.399 1.139 30 40 EDEB CCN(CC)CC#C[C@H](C)OC(=O)c1cccc(-n2cnnn2)c1 95429441 XDZAQTLNRDXBHX-AWEZNQCLSA-N 327.388 1.553 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)NCCc3ccccn3)CC2)c1 42963092 KYCTYMAUUJCIDD-UHFFFAOYSA-N 336.399 1.423 30 40 EDEB N#CCc1ccc(C(=O)NC[C@@]2(O)[C@@H]3[C@@H]4[C@H]5[C@H]6C[C@@H]4[C@H]2[C@@H]6C[C@H]53)cc1 330299915 IFJQYOMVOJSAHX-HBPWIAOJSA-N 334.419 1.991 30 40 EDEB CCCCCCCCCCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C 97976968 BFEXYDSBARCEMY-UHFFFAOYSA-N 336.440 1.850 30 40 EDEB N#Cc1cccc(C(=O)NCCNS(=O)(=O)c2ccccc2)c1 12905353 YVJADVGOLOZISD-UHFFFAOYSA-N 329.381 1.267 30 40 EDEB COc1cc([C@@H](C#N)NNc2nc(C)cc(=O)[nH]2)cc(OC)c1OC 17219220 WGFRPDJDLIBSHF-LLVKDONJSA-N 345.359 1.286 30 40 EDEB N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)NC3CCOCC3)C2)c1 1776001817 MSYOJXQVQBXDHL-OAHLLOKOSA-N 344.415 1.933 30 40 EDEB C#C[C@](C)(CC)OC[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 12421443 RNDBEXZLKHMCHR-AZUAARDMSA-N 346.471 1.997 30 40 EDEB Cn1cc(CCC(=O)N2CCCN(c3ncccc3C#N)CC2)cn1 55743090 JIYJKHWMCCEKAP-UHFFFAOYSA-N 338.415 1.358 30 40 EDEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1O 104683917 GDIJZEOOYDFQEA-GKPCPYIKSA-N 326.352 1.932 30 40 EDEB CC(C)=C[C@H]1[C@H](C(=O)NCCN/C(O)=C2/N=CC=CC2=O)C1(C)C 102760190 KETQAHICYFZNER-WGPYCZSNSA-N 331.416 1.867 30 40 EDEB C=CCN(C(=O)c1cn(C)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 58277892 YIPCVDSUYOZODU-CYBMUJFWSA-N 332.425 1.994 30 40 EDEB Cn1ncc2c(=O)n(CCC(=O)OCc3ccc(C#N)cc3)cnc21 10654458 ODMOEYPJUOTXOM-UHFFFAOYSA-N 337.339 1.135 30 40 EDEB N#Cc1cnn(-c2ccc(C(=O)NCCc3ccccn3)cc2)c1N 66239534 MBFCALGXYZSCQI-UHFFFAOYSA-N 332.367 1.694 30 40 EDEB CCS(=O)(=O)NCCN/C(=N\C)N[C@@H](C)c1cccc(Cl)c1 73854105 NFWJHYWHRQAFQW-NSHDSACASA-N 346.884 1.505 30 40 EDEB N#Cc1cccc([C@H]2C[C@@H]2C(=O)OCCn2nc3ccccn3c2=O)c1 75092049 HCNBDYAJPBDCIN-CVEARBPZSA-N 348.362 1.715 30 40 EDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C#N)CO 225642767 KSOSWCUSEXWDBO-RWMBFGLXSA-N 344.230 1.852 30 40 EDEB N#Cc1c(NC(=O)CN2CC[C@H](C(N)=O)C2)sc2c1CCCC2 52941896 LWTZJPCDWCODGJ-JTQLQIEISA-N 332.429 1.244 30 40 EDEB COCCN(C)c1ncc(S(=O)(=O)N[C@@H](C)CC#N)cc1Cl 1615045891 DFZDTYNPZVDADO-JTQLQIEISA-N 346.840 1.398 30 40 EDEB C[C@H](O)[C@H](O)[C@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1 5734778 LUUVKBNRGZNGPZ-XTFGQQSCSA-N 342.399 1.655 30 40 EDEB C=CCn1c(CNc2cccc(OC)c2)nnc1SCC(N)=O 19897511 STSYHHKTWKONKE-UHFFFAOYSA-N 333.417 1.662 30 40 EDEB CC(C)CC[C@@]1(C)NC(=O)N(CC(=O)N[C@](C)(C#N)C2CC2)C1=O 40456718 DXVSEFBOXXMGCV-IAGOWNOFSA-N 334.420 1.542 30 40 EDEB CN1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 9577516 BFQFEVDGYKBYDD-FXPBBYGFSA-N 330.475 1.684 30 40 EDEB CC/C(=N\c1cccc(C(=O)OC)c1)c1c(O)n(C)c(=O)n(C)c1=O 102442956 SBYTUYMBXLAACY-LDADJPATSA-N 345.355 1.107 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(Cc2nc3ccccc3nc2C)c1 42726369 VAZYZILGWXIBJM-UHFFFAOYSA-N 334.335 1.807 30 40 EDEB Cc1nc(C)c(CCC(=O)OCCOc2ccc(C#N)cc2)c(=O)[nH]1 26001209 NUAMSRQCUAADGD-UHFFFAOYSA-N 341.367 1.813 30 40 EDEB C#CCN1CCC(C(=O)NCCNC(=O)c2ccc(F)cc2F)CC1 65403219 OGWUYQOXKVSMPI-UHFFFAOYSA-N 349.381 1.156 30 40 EDEB C=CCN1CCN(C(=O)c2cn(-c3ccc(CC)cc3)nn2)CC1 67263286 UXHZNZUIDMYYTG-UHFFFAOYSA-N 325.416 1.774 30 40 EDEB C#CCN1CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1 90445391 ZLYRWYVVTOUTOR-UHFFFAOYSA-N 348.346 1.525 30 40 EDEB Cc1cnn(CC(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c1 71829922 ZRBZIELKSZKHMF-UHFFFAOYSA-N 340.387 1.277 30 40 EDEB N#Cc1ccccc1N1CCN(C(=O)NCC(=O)N2CCCC2)CC1 69571304 LBUOWJKCJSXKIF-UHFFFAOYSA-N 341.415 1.012 30 40 EDEB C#CCN1CCN(C(=O)c2ccnc(OCC(F)(F)F)c2)CC1 95401319 SFPPITJSOXABMX-UHFFFAOYSA-N 327.306 1.414 30 40 EDEB C=C(Br)CN1CCC(N(C)S(=O)(=O)CC)CC1 89272396 JPHVRRBBTZYOQE-UHFFFAOYSA-N 325.272 1.641 30 40 EDEB N#Cc1ccnc(N2CCN(c3ccnc(C(F)(F)F)c3)C(=O)C2)n1 2086860217 CAOFTZMZMOMTEC-UHFFFAOYSA-N 348.288 1.615 30 40 EDEB C#CCOc1cc(F)ccc1NC(=O)N[C@@H](C)CN1CCN(C)CC1 76081676 AFDYYQUBIASMNB-AWEZNQCLSA-N 348.422 1.595 30 40 EDEB O=C(O)COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2ncnn21 18195690 YOPDPQWIKFLBRI-MRXNPFEDSA-N 340.339 1.764 30 40 EDEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](CO)C1 37291369 VEVVITXCSMJNCK-QWHCGFSZSA-N 340.383 1.619 30 40 EDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCC)nnc12 3294013 AOMPLQRJJUMZFF-UHFFFAOYSA-N 343.412 1.458 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 100237602 VKYNYPBNPCWUIW-VBUIJUDKSA-N 327.296 1.575 30 40 EDEB N#Cc1cn(-c2cccc(COC[C@@H]3CCCCO3)c2)c(=O)nc1O 48331849 PFEFITAPDHDVIU-INIZCTEOSA-N 341.367 1.895 30 40 EDEB N#Cc1ccc(N2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)c(Cl)c1 278469122 SZHDFYVFYAZZER-CYBMUJFWSA-N 332.791 1.139 30 40 EDEB CCOc1cc(C#N)cc(I)c1OCC(N)=O 1002169 NQTHEZNBMMPBRI-UHFFFAOYSA-N 346.124 1.426 30 40 EDEB C[C@](O)(C#Cc1ccccc1)CN[C@@H](Cc1ccc(O)cc1)C(=O)O 3168771 XTSWXSHBJCZNHD-ICSRJNTNSA-N 339.391 1.780 30 40 EDEB Cc1nc(C2(NS(=O)(=O)c3ccc(C#N)cc3)CCCC2)no1 41628834 LYQWYMLJMUSPJJ-UHFFFAOYSA-N 332.385 1.998 30 40 EDEB Cc1cc(C)n(CCNC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)c1C#N 12409691 BHMPNXASDVIJLE-UHFFFAOYSA-N 340.339 1.675 30 40 EDEB Cc1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2)n(CCC#N)n1 65592545 DNFJRKPJYMNUFH-UHFFFAOYSA-N 332.385 1.761 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2ccc(C(=O)O)cc2)C1=O 16136447 OXUZNDWLNPVEFF-FMIVXFBMSA-N 329.312 1.335 30 40 EDEB CCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 7947430 RSTCRTHLIDDPRF-UHFFFAOYSA-N 349.456 1.875 30 40 EDEB CC(C)[C@H](C(=O)N1CCN(c2ccc(C#N)cn2)CC1)n1cncn1 71821442 WQRCNWNKBKCUON-MRXNPFEDSA-N 339.403 1.091 30 40 EDEB CCN(C[C@H]1CCOC1)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 75123701 OERKIRDWXIHEHQ-CQSZACIVSA-N 331.416 1.681 30 40 EDEB C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)C1=O 409130137 WCZUCPJEHWWFCG-XYOKQWHBSA-N 346.339 1.326 30 40 EDEB N#Cc1c(NC[C@@H]2CNCCCO2)nc2c(c1C#N)CCCCCC2 333629520 GJWRRALONUYODX-AWEZNQCLSA-N 339.443 2.274 30 40 EDEB Cc1c(Cl)cnc(N2CCC[C@](O)(CC(=O)N(C)C)C2)c1C#N 591617995 MJZZLQOLHVIYSD-INIZCTEOSA-N 336.823 1.725 30 40 EDEB CN(CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1)C1CCC1 95987279 UFSZVESMNMDXKU-HNNXBMFYSA-N 332.473 1.941 30 40 EDEB COc1nc(N/N=C/c2ccccc2Cl)nc(N2CCOCC2)n1 4363282 GVVCXKGDZJTMDD-LICLKQGHSA-N 348.794 1.816 30 40 EDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(C)ccc3N1[C@H]2C(C)=O 248379383 MRCAHFUVKMSZEB-OWSLCNJRSA-N 336.391 1.955 30 40 EDEB COc1ccc(NC(=O)[C@H](C#N)C(=O)CCNC(C)=O)cc1Cl 102765853 IBRJPFOMMWXESU-LLVKDONJSA-N 337.763 1.522 30 40 EDEB Cn1c(=O)c2nc(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2n(C)c1=O 104352605 UUHBVRUVUBPGOK-UHFFFAOYSA-N 348.178 1.250 30 40 EDEB COc1ccc([C@@H]2C[C@@]3(O)NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 102686728 UOJQEHSZVBJXEH-ASZQFPGMSA-N 336.351 1.181 30 40 EDEB O=[N+]([O-])c1cccc(/N=C(\O)C2=CC=CN3CCS(=O)(=O)N=C23)c1 12751404 PWJCDVKDGBMSRE-UHFFFAOYSA-N 348.340 1.680 30 40 EDEB N#CC1(NC(=O)CCC(=O)NCC(=O)c2ccc(F)cc2F)CCC1 65591267 DFQQGMGULORHCO-UHFFFAOYSA-N 349.337 1.606 30 40 EDEB Cc1nn(C)c(C)c1CC(=O)N1CCN(c2ccc(C#N)cn2)CC1 71820635 NTTZRLPOVQSSEE-UHFFFAOYSA-N 338.415 1.195 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCCn1ccnc1 75121818 ILHOVUDHFKDDFF-UHFFFAOYSA-N 341.415 1.589 30 40 EDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc2c(c1)OCO2 408919443 XZTPSTLCOMDHLZ-LFCXMHMLSA-N 336.347 1.802 30 40 EDEB Cn1c(C#N)cc(N)c1N1CCN(c2ccc3c(c2)OCO3)CC1 225871157 YCLFGLLWCHLTAK-UHFFFAOYSA-N 325.372 1.534 30 40 EDEB Cc1ccnn1CC(=O)NC[C@@H](NC(=O)[C@H](C)C#N)c1ccccc1 1529974245 KRUAQQWTWZRABT-CZUORRHYSA-N 339.399 1.325 30 40 EDEB N#Cc1cc(Cl)ccc1S(=O)(=O)N[C@]1(CC(=O)O)CCOC1 1601087348 GHTAHEDFSZXKON-ZDUSSCGKSA-N 344.776 1.124 30 40 EDEB COC(=O)N1CCc2c(sc(NC(=O)C3=COCCO3)c2C#N)C1 5255599 BBFFYBQIYYWAHS-UHFFFAOYSA-N 349.368 1.571 30 40 EDEB Cn1ccc([C@@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)n1 585389950 ZFELQCHOJGVEPJ-CQSZACIVSA-N 330.413 1.860 30 40 EDEB N#Cc1cc2c(nc1N1CC(c3nnc4ccccn34)C1)CCOC2 2298219172 ONFLHNOIRYJRGD-UHFFFAOYSA-N 332.367 1.672 30 40 EDEB CC(C)n1ncc2c1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(O)c(O)c1 100254961 DUNDRVISRGJAFI-OLZOCXBDSA-N 332.316 1.605 30 40 EDEB N#Cc1cccc(COC(=O)CCc2ccc(S(N)(=O)=O)cc2)c1 21482745 XXUDBUYMVJVWJY-UHFFFAOYSA-N 344.392 1.882 30 40 EDEB C#CCN(C(=O)CCc1ccc(Cl)s1)[C@@H]1CCS(=O)(=O)C1 69652692 WZQUGQPKZVSUAM-LLVKDONJSA-N 345.873 1.983 30 40 EDEB C#CCNC(=O)c1ccc(NCc2ccc(-n3ccnc3)nc2)nc1 72281387 FCTHFNGFLINSLZ-UHFFFAOYSA-N 332.367 1.637 30 40 EDEB N#Cc1ccccc1N1CCCN(C[C@H](O)Cn2cccn2)CC1 44975347 DIWCUMSCAYENCA-KRWDZBQOSA-N 325.416 1.328 30 40 EDEB COc1cccc(C[C@@H]2CCCN2CCC(=O)N(CC#N)CC#N)c1 65609132 IAFHJUMHFXMGMD-KRWDZBQOSA-N 340.427 1.968 30 40 EDEB C=C(C)Cn1c(=O)n(CC(=O)OC)c(=O)c2c3c(sc21)CCC3 6759268 QZBSUQGPRQBCTD-UHFFFAOYSA-N 334.397 1.463 30 40 EDEB C#CC[C@H](NC(=O)c1cccc(Br)c1Cl)C(N)=O 96002153 DDJPKGZXROBHKO-VIFPVBQESA-N 329.581 1.710 30 40 EDEB Cc1cc(NCC(=O)N[C@](C)(C#N)C(C)C)ccc1-n1cnnn1 69451189 UVUWUKQERGKQAJ-MRXNPFEDSA-N 327.392 1.437 30 40 EDEB CN(CC(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1)C1CCC1 91582795 GCCAMHAQETZJNY-SFHVURJKSA-N 326.444 1.880 30 40 EDEB C=CCNC(=O)Cn1cc(I)cc(C)c1=O 95441090 XJLMEIJFUOYWQS-UHFFFAOYSA-N 332.141 1.064 30 40 EDEB CC/N=C(/NCc1ccsc1)N1CCN(C[C@H]2CCOC2)CC1 95439093 GBXJAYZOHQBXJD-MRXNPFEDSA-N 336.505 1.868 30 40 EDEB CC[C@@H](C)C(=O)NC/C(O)=N/S(=O)(=O)c1ccc(F)cc1F 78556432 PJHQWHRHNLKMFI-MRVPVSSYSA-N 334.344 1.772 30 40 EDEB C[C@@]1(c2ccco2)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O 30343298 WAENEFCTVFTZIX-KRWDZBQOSA-N 325.324 1.997 30 40 EDEB CCn1nccc1CCN1C[C@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12 252494168 NMTLMHWKSLZEJV-IFXJQAMLSA-N 335.411 1.791 30 40 EDEB C=CCN1C(=O)/C(=C\NC23CC4CC(CC(C4)C2)C3)C(=O)NC1=S 6419493 CUZYJWAPYWAWBM-UVTDQMKNSA-N 345.468 1.858 30 40 EDEB COc1ccccc1NC(=O)/C(=C\[C@H]1CC(=O)NC1=S)C(C)=O 5601716 SICCQPPYVHNOEK-QBQSQJOESA-N 332.381 1.613 30 40 EDEB C=CCN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(OCC)cc1 2629988 JDFLZXVARZILRW-UHFFFAOYSA-N 338.429 1.541 30 40 EDEB O=S(=O)(N=C1NCN(Cc2ccco2)CN1)c1ccc(F)cc1 22607950 DAROOMQGHCSGRD-UHFFFAOYSA-N 338.364 1.073 30 40 EDEB C=CCn1cnnc1SCc1cc(=O)n2nc(CC)sc2n1 22988346 WKWXDWDJLJTWTG-UHFFFAOYSA-N 334.430 1.783 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)cc1 25180819 LRPNSVLDOHXRNO-UHFFFAOYSA-N 342.424 1.460 30 40 EDEB O=C1CCc2cc(S(=O)(=O)OCC(F)(F)F)c(F)cc2N1 55943114 YDXDSUCNDVEMDN-UHFFFAOYSA-N 327.255 1.978 30 40 EDEB C[C@H](NC(=O)CO/N=C(/N)Cc1cccnc1)[C@@H]1C[C@H]2CC[C@H]1C2 107531883 CBYGPJMIAJWTHW-SDADXPQNSA-N 330.432 1.854 30 40 EDEB Cc1oc(NC(=O)CN2CCC[C@H]2Cn2cncn2)c(C#N)c1C 69597763 NNLPLKBPTMRXOV-ZDUSSCGKSA-N 328.376 1.463 30 40 EDEB C=C(C)CN(CC)C(=O)CNc1ccccc1C(=O)NCCC(N)=O 69669266 NJWZVGLVMJAGHL-UHFFFAOYSA-N 346.431 1.128 30 40 EDEB O=C1CCCCCN1C/C(O)=N/S(=O)(=O)CCc1ccccc1 71803639 YUPUMWCIHNJSPN-UHFFFAOYSA-N 338.429 1.918 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cc(C)ccn2)c1 9613828 PZWUSIXYTDMTFX-UHFFFAOYSA-N 329.381 1.554 30 40 EDEB CC(C)N1CC[C@H](N2CCN(Cc3ccc(C#N)cc3)C(=O)C2)C1=O 95406262 BCZBORQQEIGZLI-KRWDZBQOSA-N 340.427 1.212 30 40 EDEB C=CCOc1ccccc1C(=O)N1CCN(CC(=O)N(C)C)CC1 45199365 WDVBWWLLQZQSNN-UHFFFAOYSA-N 331.416 1.097 30 40 EDEB N#Cc1cccnc1NCCNC(=O)[C@H]1CCN1Cc1ccccc1 78875926 SRJPIZONTAWATJ-QGZVFWFLSA-N 335.411 1.756 30 40 EDEB N#Cc1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1 3529629 XNDMOXRPHQPUSR-UHFFFAOYSA-N 335.319 1.700 30 40 EDEB COc1cc2c3c(c1)/C(=N\NC(N)=S)C(=O)N3C(C)(C)C=C2C 13656211 SJCOVFRLMALXRN-LDADJPATSA-N 330.413 1.775 30 40 EDEB C/C(=N/N=C1/NC(=O)[C@@H](CC(=O)O)S1)[C@H]1COc2ccccc2O1 13942846 TYGWYOQVTYWECS-WQMPTCCOSA-N 349.368 1.265 30 40 EDEB COc1ccccc1CNC(=O)CO/N=C(/N)CN1CCCC[C@H]1C 65608895 FNZKPMFJLKJOBF-CQSZACIVSA-N 348.447 1.475 30 40 EDEB CCN1C(=O)C(=CNc2ccccc2C#N)C(=O)N(CC)C1=S 5557295 YABAALWKJFABPB-UHFFFAOYSA-N 328.397 1.850 30 40 EDEB N#Cc1ccc2nc(N3CCN(C(=O)CN4CCCC4)CC3)ccc2c1 92895035 WVTSOGSNVAKFLE-UHFFFAOYSA-N 349.438 1.851 30 40 EDEB CS(=O)(=O)NCC(=O)N[C@H](C#N)c1ccc(Cl)c(Cl)c1 68455764 DIRUEGVASZVYAI-SNVBAGLBSA-N 336.200 1.223 30 40 EDEB CN(CC(=O)N[C@H]1CCCc2[nH]c(=O)ccc21)c1ccc(C#N)cn1 71827007 YWQHEDFMLIZUGU-HNNXBMFYSA-N 337.383 1.272 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(Cc2noc(-c3ccccc3)n2)c1 95406455 HYFMASWAZALNPS-UHFFFAOYSA-N 334.335 1.310 30 40 EDEB C/N=C(\NCc1nncn1C)NC[C@@H](C)Oc1ccc(Cl)cc1 95963361 MLXUWUVOHIISCN-LLVKDONJSA-N 336.827 1.601 30 40 EDEB N#Cc1cnc2c(Br)cccc2c1N1C[C@H](O)[C@@H](O)C1 252488068 IISJEVFEXILIDZ-RYUDHWBXSA-N 334.173 1.411 30 40 EDEB CC(C)(C)OC(=O)[C@]1(C)CCCN1CC(=O)N[C@](C)(C#N)C1CC1 585123434 FBDMFLGXYHCRMK-MSOLQXFVSA-N 335.448 1.991 30 40 EDEB CN(C)C(=O)C[C@@]1(O)CCCN(CCOc2ccc(C#N)cc2)C1 591646569 OKMMRYWAAIWYFM-SFHVURJKSA-N 331.416 1.242 30 40 EDEB Cc1noc(C)c1CC(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225484388 TXNAEXBXCBZJNR-ZDUSSCGKSA-N 341.371 1.566 30 40 EDEB COC(=O)c1ccc(CN(c2cccc(C#N)c2)S(C)(=O)=O)o1 23617365 DRVHNMZYKZADFF-UHFFFAOYSA-N 334.353 1.904 30 40 EDEB N#Cc1ccc(S(=O)(=O)N[C@H]2CCN(C3CCOCC3)C2)cc1 1258174200 CQZPEUTUTNPTRZ-AWEZNQCLSA-N 335.429 1.090 30 40 EDEB C=CCn1c(SCC(N)=O)nnc1-c1ccc(OC)c(OC)c1 2700579 DAGJYQWMAXBISY-UHFFFAOYSA-N 334.401 1.726 30 40 EDEB C=C1C[C@]23C[C@]1(O)CC[C@H]2[C@@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O 100006645 IXORZMNAPKEEDV-AXTOCPIFSA-N 346.379 1.027 30 40 EDEB in-vitro Cc1csc(N2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)C[C@H]2C)n1 106840789 KVDYZMFGJAOBDO-DYVFJYSZSA-N 347.488 1.771 30 40 EDEB N#CC1(C#N)N[C@H](c2cccnc2)C(C#N)(C#N)N[C@@H]1c1cccnc1 22922398 BBHKXLCESJQZKQ-HZPDHXFCSA-N 340.350 1.024 30 40 EDEB CC[C@@H]1CN(CC(=O)Nc2sccc2C#N)CCN1C[C@H](C)O 107351119 DIIWSCVLPLYXAJ-GXTWGEPZSA-N 336.461 1.335 30 40 EDEB CCOc1cc(C#N)ccc1OCC(=O)N1CCC(C(N)=O)CC1 26536454 BKOQUTVAEXJQOM-UHFFFAOYSA-N 331.372 1.060 30 40 EDEB C[C@H]1CN([C@@H](C)CNS(=O)(=O)c2ccc(C#N)cc2)C[C@@H](C)O1 26841001 CDIJGVHKPXYSSX-MELADBBJSA-N 337.445 1.334 30 40 EDEB C[C@@H]1CCc2c(sc(NC(=O)Cn3cnc([N+](=O)[O-])n3)c2C#N)C1 2084160 WMXLSZYHGHFWLX-MRVPVSSYSA-N 346.372 1.883 30 40 EDEB COc1ccc(C)cc1CC(=O)OCC(=O)N(CCC#N)CCC#N 28343272 OUVQIAMKNINCGR-UHFFFAOYSA-N 343.383 1.745 30 40 EDEB Cc1ccc(C#N)cc1S(=O)(=O)N1CCN(C2CCOCC2)CC1 80827211 UIOLAILTDIRKSE-UHFFFAOYSA-N 349.456 1.352 30 40 EDEB Cc1nn(CCCOc2ccc3c(c2)OCO3)c(=O)c(C#N)c1C 71832946 WIPXFDMWMMTLRN-UHFFFAOYSA-N 327.340 1.930 30 40 EDEB C#CCN1CCC(C(=O)N[C@H]2CC(=O)N(Cc3ccccc3)C2)CC1 71847744 VDCIGZHKHZCUPV-SFHVURJKSA-N 339.439 1.249 30 40 EDEB C[C@H](NCc1nnc2n1CCCC2)C(=O)NC1(C#N)CCCCC1 72299709 YQWLRYFQHRQPDF-ZDUSSCGKSA-N 330.436 1.435 30 40 EDEB COc1cc2c(nn1)CCN(CC(=O)Nc1oc(C)c(C)c1C#N)C2 84061168 OKCMMESWFNQNHW-UHFFFAOYSA-N 341.371 1.564 30 40 EDEB C=C(C)CN1C(=O)N[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O 9834514 METIWQKVCKDOEM-OAHLLOKOSA-N 338.360 1.326 30 40 EDEB N#Cc1ccc(C(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1 95446063 WHJFFMMVQWCPGN-UHFFFAOYSA-N 346.394 1.788 30 40 EDEB CCCCCCCCCC[C@@H]1C(=O)O[C@H](C(=O)O)[C@]1(O)C(=O)O 38143605 NBMBQDMXBCIEMX-HSMVNMDESA-N 330.377 1.959 30 40 EDEB biogenic,in-vitro N#Cc1nccnc1O[C@H]1CCN(C(=O)Cn2cnc3ccccc32)C1 225798000 OPJIYMABDMIPIV-ZDUSSCGKSA-N 348.366 1.378 30 40 EDEB C=CCOc1ccccc1C(=O)NCc1nc([C@@H]2CCOC2)n[nH]1 585131094 LRVSVSUQIPIZCF-GFCCVEGCSA-N 328.372 1.803 30 40 EDEB CCOCCOc1ccc(S(=O)(=O)Nc2c[nH]nc2C#N)cc1 585129723 TWNNZIYYENIKDB-UHFFFAOYSA-N 336.373 1.497 30 40 EDEB N#Cc1ccc(N2CCC[C@@](O)(CC(N)=O)C2)c(C(F)(F)F)c1 591617788 ASJUFPOCFQSYLW-CQSZACIVSA-N 327.306 1.784 30 40 EDEB N#Cc1ccc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)nc1 54449350 PJPRLZWOGLZPMU-UHFFFAOYSA-N 346.394 1.512 30 40 EDEB Cc1nn(CC(=O)N[C@@H]2CCOc3ccccc32)c(=O)c(C#N)c1C 27944839 ZIYDMRJGOLFDPG-OAHLLOKOSA-N 338.367 1.372 30 40 EDEB O=[N+]([O-])c1ccccc1/C=N/NC1=NS(=O)(=O)c2ccccc21 178684 OIDTUBPBRTYMFB-OQLLNIDSSA-N 330.325 1.667 30 40 EDEB C=CCNC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10333346 RNNHPSLVBBZTHS-JTQLQIEISA-N 346.836 1.805 30 40 EDEB CCOc1ccccc1C(=O)OCC(=O)N(CCC#N)CCC#N 22527827 SKRXLRCKGONASC-UHFFFAOYSA-N 329.356 1.898 30 40 EDEB O=S(=O)(c1cccs1)N1CCC[C@@H](/C(O)=N/c2ncn[nH]2)C1 23141687 KNHAIGDRSSFQBS-SECBINFHSA-N 341.418 1.555 30 40 EDEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1 100181814 YQOIWXXWIRRNJQ-ICXKTMQBSA-N 341.323 1.832 30 40 EDEB N#Cc1ccsc1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O 9252934 ZJTIRRVPRZVRJF-UHFFFAOYSA-N 332.385 1.813 30 40 EDEB Cc1ccc(CN(C)CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)o1 91535667 RFLFABXWEQLDGW-QGZVFWFLSA-N 332.448 1.712 30 40 EDEB C[C@@H](O)CN1CCN(CC(=O)N(C)C2(C#N)CCCCC2)C[C@H]1C 71864269 FMSDBWWSDIBCFD-HZPDHXFCSA-N 336.480 1.058 30 40 EDEB COCCCn1c(=C(C#N)C#N)s/c(=C\c2ccc(F)cc2)c1=O 96793343 JNWGRVPGTXMYIM-DHDCSXOGSA-N 343.383 1.112 30 40 EDEB CC/N=C(/NCc1ncnn1C)N1CC[C@@H](c2ccc(OC)cc2)C1 95410032 QVCNBDSYWZHTKV-OAHLLOKOSA-N 342.447 1.779 30 40 EDEB COc1cc(C#N)ccc1S(=O)(=O)NCCN(C)c1ccccn1 1615586357 UISDOZQHWUMZSK-UHFFFAOYSA-N 346.412 1.377 30 40 EDEB COC(=O)c1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccco2)cc1 808109 JXXOVPUEJPIFSZ-CYBMUJFWSA-N 327.292 1.932 30 40 EDEB CCOC1(OCC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(OC)cc3)[C@]12C#N 103010480 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326.341 1.249 30 40 EDEB C=C(C)C(=O)O[C@@H]1C/C(CO)=C\[C@H](O)C/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]21 102915939 PFYGZFNFCAIMPK-IGXXRFELSA-N 348.395 1.592 30 40 EDEB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)NCCC#N 27360586 XKOQKZHJBYEQHS-UHFFFAOYSA-N 325.416 1.951 30 40 EDEB C=CCSCC(=O)NCC(=O)N1CCN(c2ccccc2)CC1 58264000 PIDKRIVSRALNND-UHFFFAOYSA-N 333.457 1.371 30 40 EDEB N#Cc1ccc(OC[C@@H](O)Cn2cnc3sccc3c2=O)cc1 11505704 DGFDIUUTLGNYLA-LBPRGKRZSA-N 327.365 1.770 30 40 EDEB Cc1csc([C@@H](C#N)C(=O)Cc2csc(N3CCNC3=O)n2)n1 48789275 SSHVFFOEXWXONH-JTQLQIEISA-N 347.425 1.857 30 40 EDEB COc1ccc(CN2C[C@@H](C(=O)N(C)C[C@@H](C)C#N)CC2=O)cc1 69417393 XKBVAXZRZHGPRU-ZFWWWQNUSA-N 329.400 1.662 30 40 EDEB Cc1nn(C[C@@H](O)CN(C)Cc2ccccc2)c(=O)c(C#N)c1C 65591211 AVEVMRIPYWYCSS-INIZCTEOSA-N 326.400 1.225 30 40 EDEB COC(=O)CN(C(=O)CSc1ccc(C#N)cc1)C1CCOCC1 72303746 HKQDNMYOGHLANJ-UHFFFAOYSA-N 348.424 1.831 30 40 EDEB CC(C)N1CCCC[C@H]1C(=O)OCC(=O)N(CCC#N)CCC#N 71921329 VMDJLTRVYDVLLZ-HNNXBMFYSA-N 334.420 1.448 30 40 EDEB 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1.970 30 40 EDEB C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O 257539630 SEEGHKWOBVVBTQ-QYCIJQCTSA-N 330.380 1.912 30 40 EDEB CN1C[C@@H](COc2ccc(C#N)cn2)CC12CN(Cc1cccnc1)C2 585093975 VNPGUAKZIRFDSS-SFHVURJKSA-N 349.438 1.933 30 40 EDEB CCOC(=O)[C@@H]1CCCN(C2=NC(=O)[C@@H](C#N)C3(CCCC3)N2)C1 14163090 LFRNRIQXKKCVQD-CHWSQXEVSA-N 332.404 1.200 30 40 EDEB Cn1cnc2c(N3C[C@@H]4CN(c5ccc(C#N)nc5)C[C@@H]4C3)ncnc21 1888900801 HACVJNSUFBFWGU-BETUJISGSA-N 346.398 1.203 30 40 EDEB O=C1Oc2ccccc2C(=O)/C1=C/N1CCN(c2ccccn2)CC1 24303311 IGIBKAIHLVEAJO-SQFISAMPSA-N 335.363 1.889 30 40 EDEB CCOC(=O)N1CCN(/C=C2\Oc3c(ccc(O)c3C)C2=O)CC1 12442426 MKEUWTWZWIBRHM-UVTDQMKNSA-N 332.356 1.891 30 40 EDEB CN(C(=O)CSCc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 46805062 RMNJTLIYWMRTBD-CQSZACIVSA-N 338.454 1.437 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCC(C(=O)NCCc2cccs2)CC1 58392519 CYEWZGXEFSEALT-CQSZACIVSA-N 349.500 1.810 30 40 EDEB C=CCNC(=O)[C@H](C)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 58344612 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EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C 5489806 HYEOWIXKVZCSTD-FEFBVGIVSA-N 338.454 1.925 30 40 EDEB Cc1cc(NC(=O)CN2C(=O)CS/C2=C/C(=O)C(C)(C)C)no1 96402980 WPMNTMMFRPWVKK-MKMNVTDBSA-N 337.401 1.954 30 40 EDEB N#Cc1ccc(N2CCC[C@H](NC(=O)c3nccnc3N)C2)c(F)c1 71890877 HHFRPISMAFNSFV-LBPRGKRZSA-N 340.362 1.468 30 40 EDEB C#Cc1cccc(NC(=O)C(=O)NCc2ccnc(-n3ccnc3)c2)c1 72291100 LGFNYHNEDSMHBL-UHFFFAOYSA-N 345.362 1.504 30 40 EDEB COc1ccc(NC(=O)[C@H](C)O/N=C(\N)[C@H](C)OC)cc1Cl 75092373 XFMLDQHXEQPYRT-IUCAKERBSA-N 329.784 1.999 30 40 EDEB CCc1nc2n(n1)C[C@@H](NC[C@@H](O)COc1ccc(C#N)cc1)CC2 75603587 CMNDLVZWRNBROL-LSDHHAIUSA-N 341.415 1.056 30 40 EDEB N#Cc1ccccc1Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2 40285395 SJIBJSOUIUDJNV-UHFFFAOYSA-N 331.335 1.953 30 40 EDEB N#Cc1ccc(N2C[C@@]3(CCN(C(=O)c4cnccn4)C3)CC2=O)cc1 96238851 CGFVMWUJSJJHFB-IBGZPJMESA-N 347.378 1.617 30 40 EDEB C=C(C)C[C@H](C)C(=O)N1CCS(=O)(=O)C[C@@H]1C(=O)OC(C)(C)C 585087233 LBBZYGFHMBHQMQ-QWHCGFSZSA-N 345.461 1.556 30 40 EDEB N#CC1(c2ccc(C(=O)N3CC[C@](O)(Cn4ccnn4)C3)cc2)CC1 585794517 CHEPFJKQFKIZES-GOSISDBHSA-N 337.383 1.110 30 40 EDEB COc1ccc(CCN/C(N)=N\S(=O)(=O)c2ccc(C)cc2)cc1 13116713 NUFSUEIGQJOZSY-UHFFFAOYSA-N 347.440 1.839 30 40 EDEB CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 248292043 ULDAPNVYSDTSFM-BPKGMFCQSA-N 334.453 1.334 30 40 EDEB C[C@@H](CNS(=O)(=O)c1cccc(C#N)c1)N1C[C@@H](C)O[C@H](C)C1 26841013 XRIKVIQNYUTSTQ-BFHYXJOUSA-N 337.445 1.334 30 40 EDEB N#Cc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1 218247127 WQLUKZKOOQIMMO-UHFFFAOYSA-N 346.412 1.982 30 40 EDEB COc1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 16741072 YYDKCTVTWITPBU-ULNCKAKWSA-N 340.426 1.317 30 40 EDEB Cc1noc(C)c1S(=O)(=O)/N=C(\O)[C@H](C)OC[C@@H]1CCCO1 70004801 FCYATSXWSYLINV-QWRGUYRKSA-N 332.378 1.521 30 40 EDEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1 4263344 NVBFXYXWYKSEAH-ZDUSSCGKSA-N 339.351 1.636 30 40 EDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1/N=C/c1ccc(O)cc1 13719170 STNABAGQBGUGFC-AWQFTUOYSA-N 333.351 1.815 30 40 EDEB Cc1ccnc2nc(C(=O)OCC(=O)Nc3sccc3C#N)nn12 14124815 UMFWLVIRNMIIKY-UHFFFAOYSA-N 342.340 1.161 30 40 EDEB CCOc1ccc(NN=C(C(=O)OC)C(=O)OC)c([N+](=O)[O-])c1 4805776 RQGYLRYGCJHUHV-UHFFFAOYSA-N 325.277 1.107 30 40 EDEB COC(=O)/C=C1/S/C(=N/C(=O)c2cccc([N+](=O)[O-])c2)NC1=O 6857766 NWSBWWBPJWQURI-RMKNXTFCSA-N 335.297 1.011 30 40 EDEB Cn1cc(S(=O)(=O)/N=C(\O)c2ccc(-n3cccn3)c(F)c2)cn1 71803805 GPXYNAJAKNPYMT-UHFFFAOYSA-N 349.347 1.438 30 40 EDEB Cn1ncc2c(=O)c(C(=O)N[C@H](C#N)c3ccccc3F)c[nH]c21 96500520 LLJRAHLJPISLGK-CYBMUJFWSA-N 325.303 1.395 30 40 EDEB Cc1nc(C)n(C[C@H]2CN(Cc3ccc(C#N)cc3F)CCO2)n1 72253470 RAVNXJYIKOHMPY-MRXNPFEDSA-N 329.379 1.807 30 40 EDEB C/N=C(/NCc1noc(C)n1)N[C@@H]1CCCN(Cc2ccccc2)C1 88946678 SQZXIHWPIUVBDM-MRXNPFEDSA-N 342.447 1.708 30 40 EDEB Cc1cccc(S(=O)(=O)NC(=O)Cc2ccc(OCC#N)cc2)c1 75610550 OMEIKPAFIBWTQK-UHFFFAOYSA-N 344.392 1.945 30 40 EDEB CCOC(=O)C1=C(C)N/C(=N\C#N)N[C@H]1c1ccc(OCC)cc1 72467754 PCRHJWWYJKSTDX-HNNXBMFYSA-N 328.372 1.993 30 40 EDEB C[C@@]1([C@@H]2CCCN(CCOc3cccc(C#N)c3)C2)NC(=O)NC1=O 76059181 NLFWJSSTLXPCSE-KDOFPFPSSA-N 342.399 1.247 30 40 EDEB N#Cc1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1 6149668 UTRPWMGNHBJDOA-UHFFFAOYSA-N 327.340 1.466 30 40 EDEB Cc1ccc(CNC(=O)[C@H](C#N)C(=O)CCn2ccccc2=O)cc1 102752367 RNHGQKLVDGQTRA-MRXNPFEDSA-N 337.379 1.572 30 40 EDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 101300677 SVQSNYGTNLQSJG-DDGKQPTKSA-N 342.417 1.837 30 40 EDEB COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCC#N 3570198 PEDHHKXQVJQBJO-UHFFFAOYSA-N 329.312 1.031 30 40 EDEB COC(=O)CCCn1c(C)cc(C(=O)Cn2cnc(C#N)n2)c1C 14143746 ZPNRIOFUMWBWDE-UHFFFAOYSA-N 329.360 1.404 30 40 EDEB Cn1cnc2c1CCN(C[C@@H](O)COc1ccc(CC#N)cc1)C2 69653146 IXVDHFFXLLJWQL-OAHLLOKOSA-N 326.400 1.284 30 40 EDEB CCOC(=O)C1=NN(c2ccccc2)[C@@H](/C(O)=N/c2ncn[nH]2)C1 71799475 WPOUTSSXBXBJDZ-GFCCVEGCSA-N 328.332 1.591 30 40 EDEB C/N=C(/NCCCOC[C@H]1CCCO1)NCc1cccc2c1OCO2 95397728 MCESGNOJSQIBAW-OAHLLOKOSA-N 349.431 1.666 30 40 EDEB CS(=O)(=O)CC1(CNc2ccc(C#N)cc2F)CCOCC1 89484233 YHDMGRFXIAOODL-UHFFFAOYSA-N 326.393 1.951 30 40 EDEB COCCN1CCC[C@@H]1C/N=C(/O)N1CCC[C@H](c2ncc[nH]2)C1 329424779 GORFUKMZFZTXGJ-LSDHHAIUSA-N 335.452 1.614 30 40 EDEB C=CCN1C(=O)C(=O)N(CC(=O)c2ccc(OC(C)C)cc2)C1=O 96402622 AYBQMKWDFREGBP-UHFFFAOYSA-N 330.340 1.633 30 40 EDEB CC(C)(C#N)CS(=O)(=O)NC(=O)c1occc1Br 95987723 MQXGDQYLMUGDJT-UHFFFAOYSA-N 335.179 1.651 30 40 EDEB C=CCn1nnnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 390309 UEKRBWKPMXJGBG-UHFFFAOYSA-N 333.373 1.377 30 40 EDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccc(NC(C)=O)cc3)[C@@]12C#N 100157802 NOCPUCJCHLNQBH-CWRNSKLLSA-N 339.355 1.080 30 40 EDEB Cc1ccc(/C=N/NC(=S)NCCCN2CCOCC2)s1 21539969 LVNLHLDCOOWOLZ-LFIBNONCSA-N 326.491 1.577 30 40 EDEB Cc1ccc(CNC(=O)c2nnc(Cn3cnc(C#N)n3)s2)cc1 32801673 WZSJXJLEWBUUSQ-UHFFFAOYSA-N 339.384 1.288 30 40 EDEB COC(=O)c1oc(CN2CCN(c3cc(C#N)ccn3)CC2)cc1C 25941288 QRJACMMKIMAJLV-UHFFFAOYSA-N 340.383 1.964 30 40 EDEB N#CC1(NC(=O)Cn2c(-c3ccccn3)noc2=O)CCCCCC1 58148036 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EDEB N#Cc1cccc([C@H]2C[C@H]2C(=O)OCCn2nc3ccccn3c2=O)c1 75092048 HCNBDYAJPBDCIN-HZPDHXFCSA-N 348.362 1.715 30 40 EDEB COc1ccc(C2=NN(C(=O)CC#N)[C@@](O)(C(F)(F)F)C2)cc1 408563920 SEWHODVWKAFVQQ-ZDUSSCGKSA-N 327.262 1.796 30 40 EDEB Cn1nc(C(=O)Nc2ccc(C#N)cc2)c2c1CCS(=O)(=O)C2 41070310 IQWLSPTZQYJJED-UHFFFAOYSA-N 330.369 1.015 30 40 EDEB CCO[C@@H]1C[C@H](/N=C(/O)N(C)[C@H]2CCN(C)C2=O)C12CCOCC2 329577788 WDTMBBIQUACXPD-MELADBBJSA-N 339.436 1.037 30 40 EDEB C/N=C(/NC[C@H](C)N(C)C1CC1)N1C[C@@H]2CN3CCCC[C@@H]3[C@H]2C1 245289698 DMVQTJSQVIWTTH-UOVPBQLFSA-N 333.524 1.461 30 40 EDEB C[C@@H]1CN(C(=O)N[C@H]2COc3ccccc3C2)C[C@@H](C)N1CC#N 585137488 BEMOILCJNCZXOG-IIAWOOMASA-N 328.416 1.618 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)C31CC1 100059917 JFKLJLWZHHMEHP-SGHJRHJNSA-N 327.296 1.719 30 40 EDEB N#Cc1cccc(C(=O)NCC2CCN(S(=O)(=O)C3CC3)CC2)c1 44003548 GPCBRASXVGUJNC-UHFFFAOYSA-N 347.440 1.492 30 40 EDEB CN1CCN(Cc2cccc(C(=O)N[C@]3(C#N)CCSC3)c2)CC1 78964575 DLGMTRGXUHMAGZ-SFHVURJKSA-N 344.484 1.563 30 40 EDEB C=CCn1nnnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 52894425 LIQGKMURBCWAES-VIFPVBQESA-N 333.373 1.707 30 40 EDEB CN(c1c(C#N)c(=O)n(C)c(=O)n1C)[C@@H](c1ccc(F)cc1)C1CC1 72307714 IPJLCAYHJAOEFW-OAHLLOKOSA-N 342.374 1.682 30 40 EDEB C=CCNC(=O)NC(=O)CN(CCC(=O)OC)Cc1ccccc1 58405641 SSFWESAMRJOTOH-UHFFFAOYSA-N 333.388 1.064 30 40 EDEB Cc1ccn2cc(CNC(=O)CNC(=O)c3ccc(C#N)cc3)nc2c1 69462931 RAFFRJABUVVQAG-UHFFFAOYSA-N 347.378 1.561 30 40 EDEB C#CCOC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CCC 72276838 KDYKNECUPGPMPM-UHFFFAOYSA-N 327.340 1.162 30 40 EDEB CCCNc1ccc(C#N)cc1NC(=O)CN1CCN(CC)CC1 95410263 VHDXOVXXVOBBHJ-UHFFFAOYSA-N 329.448 1.956 30 40 EDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(C#N)CO 218189129 YNXXMMKKIFNSKV-TUAOUCFPSA-N 330.203 1.462 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)Cc2nccs2)CC1 91588563 WKHJKJVYEMDPFJ-CQSZACIVSA-N 335.477 1.267 30 40 EDEB CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccc(C#N)c1 96186213 SSMMSFXPTMZBTB-QZTJIDSGSA-N 326.444 1.685 30 40 EDEB NS(=O)(=O)c1ccc(N/N=C/c2ccccc2O)c([N+](=O)[O-])c1 5417242 DFVJCBHIRQWYIQ-OVCLIPMQSA-N 336.329 1.394 30 40 EDEB C=CCNC(=O)COc1coc(CN2CCc3ccccc32)cc1=O 4304617 DUKGMIVXIYUVPG-UHFFFAOYSA-N 340.379 1.884 30 40 EDEB N#Cc1cc([N+](=O)[O-])cn(Cc2nc(-c3cccs3)no2)c1=O 24422217 ORBFEWHCVHPLGM-UHFFFAOYSA-N 329.297 1.788 30 40 EDEB N#Cc1cc2c(=O)n3ccccc3nc2n(CCCn2ccnc2)c1=N 100479611 ODOSBTUTFNYYLR-UHFFFAOYSA-N 345.366 1.287 30 40 EDEB Cc1cnn(C[C@H]2CN(CCOc3ccc(C#N)cc3)CCO2)c1 69451642 WQKDCWYKHQLTIZ-GOSISDBHSA-N 326.400 1.843 30 40 EDEB COc1ccc(C(C)=O)cc1Cn1c(=O)c(C#N)c2n(c1=O)CCC2 23047444 XGYMDHUNUHILDY-UHFFFAOYSA-N 339.351 1.087 30 40 EDEB CN1CCN(C(=O)CCCNC(=O)Nc2ccc(C#N)cc2)CC1 58084614 BCUCFCZQZDVPAN-UHFFFAOYSA-N 329.404 1.234 30 40 EDEB C=CCNC(=O)NC(=O)COC(=O)/C=C/c1ccccc1OCC 24979553 VRTBLDPJWANCJM-MDZDMXLPSA-N 332.356 1.654 30 40 EDEB N#Cc1ccc(OCCOC(=O)c2ccc(-n3cnnn3)cc2)cc1 12847106 ZGXINSNYABLKNO-UHFFFAOYSA-N 335.323 1.770 30 40 EDEB C#CCNC(=O)Cn1c(-c2cccc(Br)c2)noc1=O 65623407 TUCXAMULKPZQLU-UHFFFAOYSA-N 336.145 1.015 30 40 EDEB CN1CCC(C#N)(NC(=O)c2cccc(OCC(F)(F)F)n2)CC1 96417017 WEQLXLHTCMXBST-UHFFFAOYSA-N 342.321 1.740 30 40 EDEB Cc1ccc([C@H]2CCCN2S(=O)(=O)N2CCO[C@H](C#N)C2)o1 84195278 ASTQCHRCJSUBTC-CHWSQXEVSA-N 325.390 1.194 30 40 EDEB C=CCN(CC=C)[C@@H](CNc1nc2c(cnn2C)c(=O)[nH]1)C(C)C 57841328 XROXBFODIORFKR-AWEZNQCLSA-N 330.436 1.767 30 40 EDEB CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc3c(c2)OCO3)c1=O 4279683 QMMPXMCYFIPDJK-CNHKJKLMSA-N 340.343 1.194 30 40 EDEB C=CCN1CCO[C@H]2CN(C(=O)c3ncnc(C)c3C)CC[C@@H]2C1 1565548575 FQJCJHYZOOXFRA-CVEARBPZSA-N 330.432 1.442 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1 101318238 MHRLZZDVWWBLTM-RNJZADNYSA-N 338.454 1.925 30 40 EDEB COc1ccc(CN2C[C@@H](C(=O)NC3(C#N)CCCC3)CC2=O)cc1 69568776 BGPOLZTZEGGFGK-HNNXBMFYSA-N 341.411 1.996 30 40 EDEB Cc1noc(CN2CCN(c3cc(C#N)cc([N+](=O)[O-])c3C)CC2)n1 69744885 QCPDUSJTVFICIK-UHFFFAOYSA-N 342.359 1.789 30 40 EDEB CCc1nc2n(n1)C[C@H](NC[C@H](O)COc1ccc(C#N)cc1)CC2 75603579 CMNDLVZWRNBROL-CABCVRRESA-N 341.415 1.056 30 40 EDEB CN1CCN(C(=O)c2ccc(C/N=C(/O)N3CC(F)C3)cc2)CC1 329766318 XZGPEBSZQWVNBX-UHFFFAOYSA-N 334.395 1.142 30 40 EDEB C=CCOC[C@@H]1CN(C)C(=O)[C@@H]2CCN(C[C@H]3CCOC3)CC[C@H]12 96100528 NVZNCDXPTDKYEH-XMTFNYHQSA-N 336.476 1.642 30 40 EDEB CO[C@@H]1C[C@@H](c2ncc[nH]2)N(S(=O)(=O)c2cccc(C#N)c2)C1 591617974 LOVQMIJCDKBDDT-OCCSQVGLSA-N 332.385 1.432 30 40 EDEB C/N=C1/S[C@@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C(=O)N1C 5698347 NETMZQYCOKUZPI-AKCBPTIMSA-N 336.373 1.791 30 40 EDEB Cc1nc(N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)nc(O)c1F 1888866841 DMPAZNFVXSAWOX-STQMWFEESA-N 340.362 1.469 30 40 EDEB C=CCNC(=O)Cn1cc(OC)c(=O)cc1CSc1ncccn1 10254949 KKVQQWXLIDJDKZ-UHFFFAOYSA-N 346.412 1.241 30 40 EDEB C=C(CO)C(=O)O[C@H]1CC(=C)[C@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12 4098183 KHSCYOFDKADJDJ-LGNVQCELSA-N 346.379 1.058 30 40 EDEB in-man CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)Cc1ccc(C#N)cc1F 52828095 PPJBLICMPXJYHN-UHFFFAOYSA-N 340.362 1.689 30 40 EDEB Cc1cc(C)n2nc(CCCNC(=O)N3CCOCC3)c(C#N)c2n1 47065979 ALZNMQVIJZTTAN-UHFFFAOYSA-N 342.403 1.192 30 40 EDEB C[C@H](C(=O)N1CCCC1)N1CCN(c2oc(C3CC3)nc2C#N)CC1 29243421 WJDJQXPJGMQNIQ-CYBMUJFWSA-N 343.431 1.557 30 40 EDEB C[C@H]1CN(C(=O)COC(=O)CCc2ccc(C#N)cc2)C[C@H](C)O1 12954214 VFBRRUNHJPQBMI-KBPBESRZSA-N 330.384 1.670 30 40 EDEB COc1ccc(OCC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1 7788266 GEHGYGDWQAINMA-QGZVFWFLSA-N 334.372 1.672 30 40 EDEB CC(C)(C)[C@@H](C#N)OC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1 96013284 PEYPZOYMVYHYLQ-UONOGXRCSA-N 328.372 1.588 30 40 EDEB Cn1cc([C@@H]2C[C@@H]2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cn1 71830417 MJTJVJJZGVNWCQ-OALUTQOASA-N 349.438 1.740 30 40 EDEB Cc1cccc(S(=O)(=O)N[C@@H]2c3ccccc3C[C@H]2O)c1C#N 95442370 IVLHUJIDHSPISM-NVXWUHKLSA-N 328.393 1.803 30 40 EDEB C#CCOc1ccc(Br)cc1[C@H]1CC(=O)N=C2N=CNN21 409376384 AJQZFYZZMIMXIX-LLVKDONJSA-N 347.172 1.637 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCN(S(=O)(=O)c2cccs2)C1 225804490 TZNVLTOCYMJSTH-SNVBAGLBSA-N 336.398 1.252 30 40 EDEB CNC(=O)[C@@]1(COC)CCCN1Cc1cn2ccccc2c1C#N 591646280 HTABKKGKCLMTPR-SFHVURJKSA-N 326.400 1.538 30 40 EDEB COc1ccc(/C=N/NC(=S)N[C@@H]2CN3CCC2CC3)cc1OC 5640299 NGOICTBZSSOOAK-YFEUJDIGSA-N 348.472 1.596 30 40 EDEB N#Cc1ccc(N2CCN(c3nc(O)cc(C(F)F)n3)CC2)nc1 1888868618 RWGHRAZYAVHVAE-UHFFFAOYSA-N 332.314 1.713 30 40 EDEB Cc1nc(N2CCN(c3cccnc3C#N)CC2)cc(-n2cccn2)n1 1889145773 PEZHVAVNFSCJPR-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB N#Cc1ccnc(OC[C@H]2CCCN(C(=O)NC3CCOCC3)C2)c1 1776001816 MSYOJXQVQBXDHL-HNNXBMFYSA-N 344.415 1.933 30 40 EDEB N=c1[nH]cc(Br)c(Cl)c1C#CCN1CCOCC1 1857794268 QSJAQPGIBHWYAQ-UHFFFAOYSA-N 330.613 1.594 30 40 EDEB C=CCN(C(=O)[C@H](C)Oc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 57237918 WVAKILIEHHDZAB-ZFWWWQNUSA-N 348.424 1.527 30 40 EDEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(O)c(S(=O)(=O)O)c2)nc1 104361920 FJJOZWFPOYJDDF-NSIKDUERSA-N 338.301 1.388 30 40 EDEB C=CCNC(=O)NC(=O)CN1CCC([C@@H](O)c2ccccc2)CC1 29476346 YRUHALBCGIDAPJ-KRWDZBQOSA-N 331.416 1.444 30 40 EDEB C[C@H]1CC[C@@H](C(N)=O)CN1CC(=O)Nc1ccc(C#N)c(Cl)c1 65553459 YPVCEZMRPSJDPY-CMPLNLGQSA-N 334.807 1.736 30 40 EDEB Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2O)cc1[N+](=O)[O-] 4962423 LXNMDLIWFLFDRK-OQLLNIDSSA-N 335.341 1.921 30 40 EDEB COc1ccc(/C=C2/S/C(=N\C(C)=O)NC2=O)cc1OC(C)=O 9234244 XXINNZHLCDJSPA-NTUHNPAUSA-N 334.353 1.727 30 40 EDEB CC/N=C(/NC[C@H]1CC(=O)N(CCc2ccccc2)C1)NC1CC1 195546224 NNYAUWCODYUUSZ-MRXNPFEDSA-N 328.460 1.795 30 40 EDEB CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1cccs1)CC2 96050094 HYRQYDHKHLQFDV-UHFFFAOYSA-N 332.429 1.020 30 40 EDEB COc1c(Br)cccc1CC/N=C(/N)N1CCOCC1 97230030 GUGHKPDEEDBBQH-UHFFFAOYSA-N 342.237 1.647 30 40 EDEB C=CCNC(=O)c1ccc(N[C@@H]2CCCN(c3cnn(C)c3)C2)nc1 78368472 CFOVDSRRFYCADG-OAHLLOKOSA-N 340.431 1.812 30 40 EDEB N#Cc1ccc(N2CC(Cn3nc(-c4cccnc4)ccc3=O)C2)nc1 585604830 KHAUGAVTARBAMR-UHFFFAOYSA-N 344.378 1.708 30 40 EDEB Cc1nnc(N/N=C/c2cccnc2)nc1N/N=C/c1cccnc1 11990579 DXJZCFFYMKUPGQ-ROUMAOROSA-N 333.359 1.862 30 40 EDEB Cn1cc(CN2CC[C@@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)cn1 107728665 ZAESRVZPIHWFDO-SJLPKXTDSA-N 338.415 1.532 30 40 EDEB Cc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cn1 23518903 ZDHSRHSFTKAXHC-UHFFFAOYSA-N 340.295 1.965 30 40 EDEB CN(Cc1nc2ccccc2s1)c1c(C#N)c(=O)n(C)c(=O)n1C 12818759 JFTVKWJAOBTDBX-UHFFFAOYSA-N 341.396 1.202 30 40 EDEB CN(Cc1ccc(C(N)=O)cc1)S(=O)(=O)c1cccc(C#N)c1 12981070 KURCGULHMLKEDQ-UHFFFAOYSA-N 329.381 1.478 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 5516603 KQELMFSUKFZQQF-SWLSLZBESA-N 328.390 1.447 30 40 EDEB Cc1cnn(C[C@@H]2CN(CCOc3ccc(C#N)cc3)CCO2)c1 69451641 WQKDCWYKHQLTIZ-SFHVURJKSA-N 326.400 1.843 30 40 EDEB C#CCN1CCN(C(=O)COc2cccc(C(F)(F)F)n2)CC1 97037499 YFBWTDUFMLADIG-UHFFFAOYSA-N 327.306 1.257 30 40 EDEB C#CCNC(=O)c1ccc(NCc2ccccc2Cn2cncn2)nc1 95395882 RCRTWTHCRILWFA-UHFFFAOYSA-N 346.394 1.697 30 40 EDEB N#Cc1ccc(C(=O)N2CCN(C[C@H](O)c3ccco3)CC2)cc1 85436718 PBORWGFMJYNBLO-INIZCTEOSA-N 325.368 1.643 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)CC 252514566 CWEFJLVIPPLUMO-SQWLQELKSA-N 337.397 1.669 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)Nc2nncs2)CC1 43127774 XKCDVVQZRWLRDW-UHFFFAOYSA-N 345.388 1.629 30 40 EDEB CC(C)n1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C 5156781 QCNOFMGGRBHBEP-QGMBQPNBSA-N 344.350 1.589 30 40 EDEB C[C@@H]1CC(=O)C2=C(CC[C@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@]23O)C1 253390315 UTAIBCIOWTVUDJ-KUAJCHEXSA-N 344.363 1.174 30 40 EDEB biogenic,in-vitro COc1cccc(OC/C(=N\O)c2ccc(OCC(N)=O)cc2O)c1 20761340 QMQVFZQGMSOOMO-XDJHFCHBSA-N 346.339 1.522 30 40 EDEB biogenic C=CCn1/c(=N/C(=O)C2CC2)sc2cc(S(N)(=O)=O)ccc21 100874807 PVNVQFYPVDDTBU-PEZBUJJGSA-N 337.426 1.374 30 40 EDEB Brc1cc(/C=N/n2cnnc2)oc1N1CCOCC1 59679055 ZIAONDWOFKRWLM-GIDUJCDVSA-N 326.154 1.352 30 40 EDEB CS(=O)(=O)N[C@@H]1CCCN(C(=O)CCc2ccc(C#N)cc2)C1 29195820 GFKNIUQJWYTMNR-OAHLLOKOSA-N 335.429 1.031 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(CC)n[nH]2)cc1 69703718 OSRCMLJRNOARSC-UHFFFAOYSA-N 332.385 1.136 30 40 EDEB C[C@H](C(=O)N1CCN(c2ccc(C#N)cc2F)CC1)n1ccnc1 69533804 WNDKJNFHBOVIMS-CYBMUJFWSA-N 327.363 1.804 30 40 EDEB COc1ccc(NC(=O)[C@@H](C)O/N=C(/N)C(C)(C)OC)c(OC)c1 75092364 MMBPEIYKEASTJW-SNVBAGLBSA-N 339.392 1.745 30 40 EDEB N#Cc1ccc(F)c(CNS(=O)(=O)c2cccc3nonc23)c1 89800251 QMFANVCIVULZMI-UHFFFAOYSA-N 332.316 1.712 30 40 EDEB CN1CCN(CCC/N=C(/N)N2CCOCC2)[C@@H](c2ccccc2)C1 195529964 WPPGAFARMPZHSO-GOSISDBHSA-N 345.491 1.012 30 40 EDEB N#Cc1cccc(CS(=O)(=O)N2CCN(Cc3ccon3)CC2)c1 96428589 AMCRIZGJZNHQMR-UHFFFAOYSA-N 346.412 1.194 30 40 EDEB COc1cc(F)c(F)cc1NC(=O)N1CCN(C(=O)CC#N)CC1 585120105 RHVSSGHWVBBTAM-UHFFFAOYSA-N 338.314 1.563 30 40 EDEB C[n+]1cc(C(=O)NCC[N+](C)(C)Cc2ccccc2)ccc1/C=N/O 174443 ZNWUXMBVLVMAMM-UHFFFAOYSA-P 342.443 1.326 30 40 EDEB Cc1nc(OCC(=O)N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 13730995 UXEALQLYRFMCQO-UHFFFAOYSA-N 345.399 1.351 30 40 EDEB N#Cc1ccc(OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 6508819 RZLHGMLSLVNMSA-UHFFFAOYSA-N 331.353 1.223 30 40 EDEB COc1ccc([C@@H]2[C@@H](C)[C@]3(O)C[C@@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 102687222 LSFCELFCWAUWCH-FRYJOBKFSA-N 336.351 1.181 30 40 EDEB CCOC(=O)CCN(C(=O)CN(C)c1ccc(C#N)cn1)C1CC1 58863911 GPGVGWVTAKLHRT-UHFFFAOYSA-N 330.388 1.334 30 40 EDEB C=CCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 12785465 BUFQZIPNWKOKJF-UHFFFAOYSA-N 349.865 1.603 30 40 EDEB CC(C)c1ccc(NC(=O)CO/N=C(/N)CN2CCOCC2)cc1 69970033 AFMIKPYLMPNWCF-UHFFFAOYSA-N 334.420 1.370 30 40 EDEB O=C(O)CNC[C@@H](O)CON=C1c2ccccc2-c2ccccc21 26920478 CRIMUVYVLMLXGO-GFCCVEGCSA-N 326.352 1.471 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C 5375331 OFFYEAAKZXVEHA-FJOSAAFMSA-N 338.454 1.925 30 40 EDEB COCC[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(C)o1 95465749 RPSWBIXSUMQKBG-LBPRGKRZSA-N 332.360 1.047 30 40 EDEB COc1ccc(/C=C/C(=O)NC2(C#N)CCN(C)CC2)cc1OC 75134013 BGYRMJNVGZPBNQ-FNORWQNLSA-N 329.400 1.821 30 40 EDEB Cc1nnc(N2CCN(CC(=O)N3CCCCC3)CC2)c(C#N)c1C 24055200 BLYKJHBOHAHRFE-UHFFFAOYSA-N 342.447 1.100 30 40 EDEB N#Cc1ccc(C(=O)N2CCN(C[C@@H](O)c3ccco3)CC2)cc1 85436717 PBORWGFMJYNBLO-MRXNPFEDSA-N 325.368 1.643 30 40 EDEB N#CCc1ccc(CNC(=O)[C@@H]2CC[C@H](C(=O)O)N2C2CC2)cc1 596010377 HVQJJQKVBHGKRZ-JKSUJKDBSA-N 327.384 1.449 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cc(C3CC3)on2)C1 225484194 BDDWPVFRWZBNLF-GFCCVEGCSA-N 339.355 1.897 30 40 EDEB N#Cc1ccc(OCCOC(=O)CCNC(=O)c2ccco2)cc1 22158396 AAEAQSNEMNKTIJ-UHFFFAOYSA-N 328.324 1.893 30 40 EDEB C#CCNC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 40476062 XPADTWJWGXSTRV-UHFFFAOYSA-N 339.376 1.611 30 40 EDEB C[C@@H](C(=O)Nc1sc2c(c1C#N)CCC2)N1CC[C@H](C(N)=O)C1 52961290 WMTPCLBKTVYCEW-UWVGGRQHSA-N 332.429 1.243 30 40 EDEB CN(CC1CC1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 53132816 BNENZSBMAQSKPL-SFHVURJKSA-N 340.383 1.194 30 40 EDEB CC12CN3CCN(CC(C3)/C1=N\N=C\c1ccc([N+](=O)[O-])cc1)C2 12418169 WVARGKQGAAZKIK-HTPXCUGZSA-N 327.388 1.637 30 40 EDEB COCc1cc(C)n(CC(=O)Nc2ccccc2F)c(=O)c1C#N 810871 AZHRDGRTZYHCQB-UHFFFAOYSA-N 329.331 1.953 30 40 EDEB CS(=O)(=O)c1cccc(S(=O)(=O)/N=C(\O)c2ccco2)c1 54487050 WHVKIWNWLLWCEY-UHFFFAOYSA-N 329.355 1.377 30 40 EDEB N#CCSCC(=O)NC1CCN(C(=O)c2ccccc2F)CC1 58370304 BRVALIKCAKYOIL-UHFFFAOYSA-N 335.404 1.803 30 40 EDEB O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(O)cc1)c1ccccc1 6025607 SSYKQUDPASWBDC-MRXNPFEDSA-N 339.347 1.963 30 40 EDEB N#CCCN(CCC#N)C(=O)CN1CCC[C@H](N2CCCCCC2)C1 69875937 ABIQFKQMAVRVTO-SFHVURJKSA-N 345.491 1.983 30 40 EDEB CCn1c(=O)[nH]c2cc(C(=O)OCC#Cc3ccccc3)ccc2c1=O 66519381 ZETYZNDRUXOCRF-UHFFFAOYSA-N 348.358 1.918 30 40 EDEB N#Cc1cccnc1NCCNS(=O)(=O)Cc1ccccc1F 71792475 CXUQWVCXZRVIOG-UHFFFAOYSA-N 334.376 1.624 30 40 EDEB COC(=O)CN(CC#N)S(=O)(=O)c1ccc(OC)c2ccccc12 71921577 GEVCGRSZSGZHCQ-UHFFFAOYSA-N 348.380 1.536 30 40 EDEB CCCCOc1ccc(C(=O)N[C@@H](C(=O)OCC#N)[C@H](C)O)cc1 71921341 AZNIIUFBSNBZHI-SWLSCSKDSA-N 334.372 1.411 30 40 EDEB C#CC[C@@H](NC(=O)c1ccc(OCc2cscn2)cc1)C(N)=O 89261436 PCZRGJQDQBACJL-CQSZACIVSA-N 329.381 1.329 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CN2CCOCC2)[C@H]1c1ccc(F)cc1 36619620 KFDXUWZKQKKJCH-HNNXBMFYSA-N 334.347 1.400 30 40 EDEB COc1cc(C(=O)O[C@@H]2CCCC[C@@H]2C#N)ccc1OCC(N)=O 78612169 LBKSGBAVFHKYLG-CHWSQXEVSA-N 332.356 1.798 30 40 EDEB N#CCC(=O)NCCOc1ccc(I)cc1 225768237 AZPCUJRNBNNUHL-UHFFFAOYSA-N 330.125 1.700 30 40 EDEB C#CCN(C)Cc1nc(C2(O)CCN(C(=O)C(C)C)CC2)cs1 225471108 VSXXJINEJFKIIC-UHFFFAOYSA-N 335.473 1.674 30 40 EDEB biogenic,in-vitro CCc1c[nH]c(SCC(=O)N2CCN([C@H](C#N)C(C)C)CC2)n1 96491106 OCANVSQAWJRYIQ-CQSZACIVSA-N 335.477 1.757 30 40 EDEB CN(C)C1(CNc2ccc(S(N)(=O)=O)cc2C#N)CCCCC1 95401987 OZVCTCRIEFVXKP-UHFFFAOYSA-N 336.461 1.882 30 40 EDEB CC(C)(C)OC(=O)[C@]1(C)CCCN1CC(=O)N[C@@](C)(C#N)C1CC1 585123436 FBDMFLGXYHCRMK-ROUUACIJSA-N 335.448 1.991 30 40 EDEB Cc1cc(Br)c(NC[C@H]2CC(C(N)=O)=NO2)c(C#N)c1 585132904 FXMVWVHNLMKFON-SECBINFHSA-N 337.177 1.671 30 40 EDEB N#Cc1cccc(N2C[C@@]3(CCN(C(=O)[C@@H]4CCOC4)C3)CC2=O)c1 1565550169 SHTHMXYHLAPAMQ-BEFAXECRSA-N 339.395 1.550 30 40 EDEB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)o1 32827213 PBXZBPYABOUCKP-UHFFFAOYSA-N 325.371 1.715 30 40 EDEB N#Cc1cccnc1N1CCN(C(=O)CCc2ccccc2O)CC1 23701857 DUPBGMVYYOMFMG-UHFFFAOYSA-N 336.395 1.940 30 40 EDEB Cc1cc(C)n(C[C@H]2CN(c3nnc(C)c(C)c3C#N)CCO2)n1 69370547 GUFILEXWKLWYHH-OAHLLOKOSA-N 326.404 1.684 30 40 EDEB CCc1cnc(N2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)s1 96441504 KXLTYISKYDNFLT-QGZVFWFLSA-N 347.488 1.636 30 40 EDEB C=CCNS(=O)(=O)c1ccc(O[C@H](C)C(=O)NCC(C)C)cc1 408598195 XUNJYOSVEIPXHW-CYBMUJFWSA-N 340.445 1.690 30 40 EDEB CC/N=C(/NCCc1ccccn1)N1CCN(C[C@H]2CCCO2)CC1 84668070 FEGMWGWNFHQWQW-GOSISDBHSA-N 345.491 1.386 30 40 EDEB COc1ccc(CC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1OC 6424301 NCXVLZZNNJMSJC-SFHVURJKSA-N 348.399 1.844 30 40 EDEB N#Cc1cc(N2CC[C@@](O)(Cn3ccnn3)C2)ccc1C(F)(F)F 585788892 NWVODFRHOGHDSD-AWEZNQCLSA-N 337.305 1.810 30 40 EDEB CCOCCNS(=O)(=O)c1ccc(C#N)cc1NCCCOC 1615051112 TVCYEOVKCHSNKV-UHFFFAOYSA-N 341.433 1.321 30 40 EDEB N#Cc1cnn2c(O)cc(CSc3nnnn3C3CCCC3)nc12 298503402 ITEUAWKHMMIKKA-UHFFFAOYSA-N 342.388 1.700 30 40 EDEB CC(C)C(=O)N[C@@H]1COC2(CCN(C(=O)C3(C#N)CCCC3)CC2)C1 1565544290 DAROCAQMTJIXLQ-HNNXBMFYSA-N 347.459 1.993 30 40 EDEB N#C[C@]12C(N)=NC(=O)[C@]1(C#N)[C@@H]2C(=O)c1ccc(Br)cc1 100243338 OADMINUTWYYZFK-SWHYSGLUSA-N 343.140 1.179 30 40 EDEB COc1ccc([C@H]2c3cnn(C(C)C)c3NC(=O)[C@@H]2[N+](=O)[O-])cc1O 100254843 SJAKLHYJYISKMK-UONOGXRCSA-N 346.343 1.908 30 40 EDEB COC1(OC)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1(OC)OC 340841 IQPYJCAPKXFZMJ-ZDUSSCGKSA-N 347.327 1.704 30 40 EDEB Cc1nc([C@H]2CCCN2C(=O)CN(C)c2ccc(C#N)cn2)no1 76043292 GGCNVIRTEYTWGU-CYBMUJFWSA-N 326.360 1.445 30 40 EDEB CN(Cc1ccccc1F)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O 27787974 MYHATIVDSJQHQH-UHFFFAOYSA-N 344.302 1.426 30 40 EDEB COC[C@@H](C)NC(=O)CO/N=C/c1ccc(OC(F)F)c(OC)c1 12619867 OZSWNOHFDGBSMM-NZWFQIHVSA-N 346.330 1.798 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(Cc2nc(-c3cccs3)no2)c1 69896688 LYGXJKNFVDAECD-UHFFFAOYSA-N 340.364 1.371 30 40 EDEB COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OC)c1 409410149 ZLTGJKOTCPOSQJ-KUDNYVPYSA-N 326.352 1.845 30 40 EDEB C=C1CC[C@H]2[C@@H](CN3CCOCC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C 19703417 UHQDNEZAPQXUFB-FCUOWETLSA-N 333.428 1.620 30 40 EDEB biogenic COc1cc(C#N)ccc1OCCCC(=O)N1CCC(C(N)=O)CC1 71851659 JRMOPYUFIGFEIM-UHFFFAOYSA-N 345.399 1.450 30 40 EDEB N#Cc1nccnc1NCCN1CCN(C(=O)C2CCCC2)CC1 71904249 UBKZYZALEUFGLF-UHFFFAOYSA-N 328.420 1.095 30 40 EDEB COC(=O)CN(CC#N)Cc1cc(Br)cc2c1OCC2 97379093 DLQOBEBFEIZEQX-UHFFFAOYSA-N 339.189 1.883 30 40 EDEB COCc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)c1ccc(C#N)cc1 97015098 DMXDVYRIBFXDQO-ZDUSSCGKSA-N 347.400 1.110 30 40 EDEB CN(C)S(=O)(=O)c1ccccc1C/N=C(/N)N1CCCCCC1 97015392 ZOJBNIVSYYTFQS-UHFFFAOYSA-N 338.477 1.628 30 40 EDEB C/N=C(/NCCCn1cccn1)NC[C@@H](c1ccco1)N1CCCC1 95350563 MEWMJIWGXVXBRZ-INIZCTEOSA-N 344.463 1.868 30 40 EDEB COc1cccc(C=NNc2ncc(F)c(N3CCOCC3)n2)c1 408730922 WATIGPLRHGSDDK-UHFFFAOYSA-N 331.351 1.907 30 40 EDEB N/C(=N\C(F)(F)F)NS(=O)(=O)c1cccc(C(F)(F)F)c1 71607013 DTNMSERLJIPILQ-UHFFFAOYSA-N 335.229 1.818 30 40 EDEB Cc1ccc(S(=O)(=O)N2CCc3c2nc(N)c(C#N)c3N)cc1 79006558 POQSFHBDGSMPNW-UHFFFAOYSA-N 329.385 1.178 30 40 EDEB Cc1n[nH]c(C)c1C(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225487373 LHUGDXLCNKEIAY-GFCCVEGCSA-N 326.360 1.372 30 40 EDEB Cn1ccnc1[C@H]1CCN(C[C@@H](O)COc2ccccc2C#N)C1 528430095 VZJWNTDSKKHYBF-JKSUJKDBSA-N 326.400 1.521 30 40 EDEB C#CC[C@@H](NC(=O)[C@@H](C)Cc1ccc(Br)cc1)C(N)=O 96487457 GVFQTVJSNKGDBC-GXFFZTMASA-N 337.217 1.621 30 40 EDEB Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(C#N)c3)CC2)on1 97144518 ISXYOKFDGQXSFX-UHFFFAOYSA-N 341.327 1.725 30 40 EDEB COCCN1CC2(CCN(C(=O)c3ccc(C#N)cc3)CC2)CC1=O 108531488 YIRRJFSPPXFQQO-UHFFFAOYSA-N 341.411 1.659 30 40 EDEB CC(C)C[C@]1(C)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O 3593977 OZYGNBLCVQSFHE-KRWDZBQOSA-N 328.372 1.853 30 40 EDEB CC(C)C(=O)N1CCC(Nc2ncnc3c2cnn3CCC#N)CC1 65519814 JHEDHUHHRHSKPS-UHFFFAOYSA-N 341.419 1.799 30 40 EDEB COc1ccc(CCNC(=O)c2ccc(/C=N/O)nc2)cc1OC 20717327 BAARYBGBPHRFFR-RGVLZGJSSA-N 329.356 1.879 30 40 EDEB Cn1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3Cc2cccc(C#N)c2)cn1 96184543 ASEVXCJHAUALSZ-MSOLQXFVSA-N 335.411 1.781 30 40 EDEB C=CCC1(C(=O)O)CN(S(=O)(=O)c2ccc(C(=O)O)c(C)c2)C1 1616036320 JFRVKRJUZHGATF-UHFFFAOYSA-N 339.369 1.345 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@H](Oc3cccnn3)C2)cc1 225458632 XTELNJKYDKGHIQ-AWEZNQCLSA-N 344.396 1.580 30 40 EDEB N#Cc1ccc(C(=O)N[C@@H](C(=O)N2CCOCC2)c2ccccc2)cc1 40554096 ABAOZKIAICMZBQ-GOSISDBHSA-N 349.390 1.888 30 40 EDEB Cn1cnnc1[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1 32911897 OPPYZNFLRHRAKS-CYBMUJFWSA-N 331.401 1.255 30 40 EDEB C=CCN1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101225128 ZXJKBXVHMJVDOY-PUSDIMDNSA-N 336.438 1.583 30 40 EDEB CN(C)CCN(Cc1ccccc1F)S(=O)(=O)N(C)CCC#N 48263727 LQZDQLALGKCTPN-UHFFFAOYSA-N 342.440 1.280 30 40 EDEB N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)COCC2CC2)cc1 65490538 ICPCFMLPPLXNMZ-HNNXBMFYSA-N 345.424 1.825 30 40 EDEB CN(C1(C(N)=O)CCCC1)S(=O)(=O)Cc1cc(C#N)ccc1F 93020636 VFBTUVUNZHKLAW-UHFFFAOYSA-N 339.392 1.257 30 40 EDEB C#CCNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 7320301 DXHKOQKHNJKRIW-UHFFFAOYSA-N 347.374 1.231 30 40 EDEB CN(CCC#N)C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2 16339547 RWCOPFCOHKDKGZ-OAHLLOKOSA-N 329.400 1.967 30 40 EDEB CNC(=S)N(C)N=C1C(=O)Nc2ccc(Br)cc21 408726441 BNHJSCRWAMIFAK-UHFFFAOYSA-N 327.207 1.541 30 40 EDEB C=CCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38832476 RZFRHONYERNRAV-LBPRGKRZSA-N 330.793 1.169 30 40 EDEB CN(Cc1ccccc1Br)C(=O)CCNC(=O)CC#N 195567427 KMINIQUKIBZYSV-UHFFFAOYSA-N 338.205 1.827 30 40 EDEB N#Cc1cccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CNC(=O)C3CC3)C2)c1 96185301 FQPSTIZCKVUKQB-QRVBRYPASA-N 339.439 1.921 30 40 EDEB CCc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCNCCO)cc1 19972739 OLEREBSNYDHQJC-MRXNPFEDSA-N 332.400 1.115 30 40 EDEB CN(CC(=O)Nc1ccc(C#N)cc1)Cc1nc2ccccc2c(=O)[nH]1 35999639 QJXZKWLHMYJDIG-UHFFFAOYSA-N 347.378 1.865 30 40 EDEB COc1ccc(C(=O)C[n+]2cnn(CC(=O)c3ccccc3)c2)cc1 1835414 LQYGZFDWEKXUBW-UHFFFAOYSA-N 336.371 1.945 30 40 EDEB CC(=O)N1CCC[C@H]1[C@@H]1CCCN1CC(=O)NC1(C#N)CCCC1 69947799 WWEQVPVLSLZAMH-HOTGVXAUSA-N 332.448 1.414 30 40 EDEB N#Cc1c2n(c(=O)n(Cc3cccc(Br)c3)c1=O)CCC2 8883579 QWVRAJGRDQTJSK-UHFFFAOYSA-N 346.184 1.639 30 40 EDEB CS[C@H]1C(C(=O)C(C)C)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1 62716408 XZMNIOKWQYZRGA-QFYYESIMSA-N 341.429 1.693 30 40 EDEB CSC[C@H]1CCCN1CC(=O)N1CCN([C@H](C#N)C(C)C)CC1 91594508 CDLLQJLAOZMJHO-HZPDHXFCSA-N 338.521 1.506 30 40 EDEB C=CCOC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(O)n[nH]c2C[C@]1(C)O 245232198 QJMKIQFMTIQJHR-YEWWUXTCSA-N 328.368 1.900 30 40 EDEB CC(C)N1CCN(CC#CCOC2CCN([C@@H]3CC[C@H]3O)CC2)CC1 1889098124 RVGNEYOOKGNQQI-WOJBJXKFSA-N 349.519 1.020 30 40 EDEB CN(C/C(O)=N/c1ncn[nH]1)S(=O)(=O)c1ccc(Cl)cc1 6878748 LEOXYTPWCGQFHK-UHFFFAOYSA-N 329.769 1.367 30 40 EDEB N#Cc1ccc(C(=O)NC[C@@H]2C[C@H](O)CN2Cc2ccccc2)cc1 108141116 KQEXYTKDTAIWLO-OALUTQOASA-N 335.407 1.923 30 40 EDEB N#Cc1ccc(N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)nc1 96004984 RSOWSBJBJKUKKP-HNNXBMFYSA-N 334.445 1.784 30 40 EDEB COc1cc(C#N)ccc1OCC(=O)NCCC1CCN(C)CC1 69439297 KYBSATNSYWGIRY-UHFFFAOYSA-N 331.416 1.794 30 40 EDEB N#CCC[C@@H](C#N)CSc1nnc(N2CCOCC2)n1C1CC1 69517496 JPAVOWJBQCGOED-LBPRGKRZSA-N 332.433 1.985 30 40 EDEB CCC/N=C(/NCc1nc(C2CC2)no1)N1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 195564412 STGLNSMBQWYGMQ-LXTVHRRPSA-N 345.447 1.912 30 40 EDEB COC[C@H](C)N1CCN([C@H]2CCN(c3sccc3C#N)C2=O)CC1 83199301 MUVLUMLNDYGOPX-ZFWWWQNUSA-N 348.472 1.378 30 40 EDEB Cc1cccc(CN2CCC3(CC2)C(=O)N(CC#N)CCN3C)n1 96077161 QFSXPBOUVYJWLX-UHFFFAOYSA-N 327.432 1.022 30 40 EDEB Cc1csc(NC(=O)CN2CCN(c3cc(C#N)ccn3)CC2)n1 26918532 RTTVGQGWSUCYCI-UHFFFAOYSA-N 342.428 1.479 30 40 EDEB COc1nc(N/N=C/c2ccccc2F)nc(N2CCOCC2)n1 4491372 LQVUEFDCGMLXNU-LICLKQGHSA-N 332.339 1.302 30 40 EDEB Cc1c(C(=O)NCCN2CCOCC2)oc2c1/C(=N\O)CC(C)(C)C2 100931415 ROKJOOHXYWXVJQ-MOSHPQCFSA-N 349.431 1.801 30 40 EDEB COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2 20827154 LLNUJWXOLPNQMK-UHFFFAOYSA-N 347.440 1.934 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCOCC23CCCC3)CC1 104354950 LDMRUDMECYPCKC-KRWDZBQOSA-N 348.491 1.324 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)NC[C@@H]2CCCO2)CC1 42867622 IYYFTHYHMUUIHG-ZDUSSCGKSA-N 345.403 1.434 30 40 EDEB CCc1nc(C#N)c(N/N=C2\C(=O)N(CC(=O)O)c3ccccc32)o1 26841339 RXCHHCUNHFXMSL-RGEXLXHISA-N 339.311 1.356 30 40 EDEB C[C@H]1CN(CCOc2cccc(C#N)c2)CCN1Cc1nccn1C 69520668 RUPBSULSPFCDEN-INIZCTEOSA-N 339.443 1.877 30 40 EDEB N#Cc1ccsc1NC(=O)CCN1CCC[C@@H]1Cn1cncn1 69595988 BJSLJBUSVVFEFO-CYBMUJFWSA-N 330.417 1.704 30 40 EDEB COc1cc(C)nc(N2CCN(C(=O)c3sccc3C#N)CC2)n1 69655196 CHBJYMDTVBNMCX-UHFFFAOYSA-N 343.412 1.689 30 40 EDEB CCOCCN1CCN(CC(=O)N(C)C2(C#N)CCCCC2)CC1 69656085 OTJMESBKPVRVMP-UHFFFAOYSA-N 336.480 1.325 30 40 EDEB C=CCn1c(SC/C=C(\C)Cl)nc2c1c(=O)[nH]c(=O)n2C 13739409 DKWBVYFKPFEMOD-VMPITWQZSA-N 326.809 1.844 30 40 EDEB N#Cc1ccc(N2CCN(C(=O)COC3CCCCC3)CC2)nc1 65517051 ASDCYYXPSDCKRA-UHFFFAOYSA-N 328.416 1.951 30 40 EDEB C=CCSc1nn2c(=O)c3c(nc2s1)CCN(CCOC)C3 15414197 SETOWEIARLRUMR-UHFFFAOYSA-N 338.458 1.434 30 40 EDEB C[C@@H](CNC(=O)[C@@H](C)Oc1ccc(C#N)cc1)N1CCN(C)CC1 71867471 IUNWUWWPLJYZAL-LSDHHAIUSA-N 330.432 1.078 30 40 EDEB COCCCN(C)C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 190601368 SUEDHTRFEUFGSS-UHFFFAOYSA-N 334.395 1.908 30 40 EDEB C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCC[C@@H]1C 65537814 QMWLVFLGSWTXMM-STQMWFEESA-N 335.429 1.626 30 40 EDEB C=CCNC(=O)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3 2975286 MFDDQYGDMAOAJL-UHFFFAOYSA-N 333.369 1.480 30 40 EDEB Cc1cc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@H]3C2)n2ncnc2n1 2086865313 ITDZUXCAXIKORT-HUUCEWRRSA-N 346.398 1.272 30 40 EDEB CN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 9420574 GDLRQEQKMWKSLJ-DDVQTAGUSA-N 342.417 1.095 30 40 EDEB C=CCn1nnnc1S[C@@H](C)C(=O)Nc1ccc(OC)c(OC)c1 52895873 GNUIARCYOGFCGT-JTQLQIEISA-N 349.416 1.996 30 40 EDEB CC(C)N1CCc2c(C#N)c(NCCCN(C)C)n3cnnc3c2C1 12390540 JDEHHDRFZLZUBH-UHFFFAOYSA-N 341.463 1.731 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CCc2nccn2C1 97197465 OUJVVQTUAJFSMN-ZDUSSCGKSA-N 339.399 1.124 30 40 EDEB COc1ccc([C@@H]2[C@@H](C)[C@@]3(N)NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 102686541 WACMRRYCGGTTAP-MLADQKPBSA-N 349.394 1.393 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2c2ccccc2)cc1 58203162 DAPKVLYZVCZKRN-INIZCTEOSA-N 341.392 1.420 30 40 EDEB N#Cc1cnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2O)nc1N 12859932 KZPRBZSAVDKDET-UHFFFAOYSA-N 346.328 1.275 30 40 EDEB N#CCCn1ncc2c(NCc3cccnc3-n3cccn3)ncnc21 65519846 XAQMWLOEFVXBSP-UHFFFAOYSA-N 345.370 1.933 30 40 EDEB C=CCNC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 15523999 KQFWJUZGFGNYKU-UHFFFAOYSA-N 342.365 1.915 30 40 EDEB N#C[C@@H](NC(=O)Cn1cnnn1)c1ccc(OCc2ccccc2)cc1 71847537 IIIOHLKGMIDKSI-QGZVFWFLSA-N 348.366 1.633 30 40 EDEB Cn1ncc(C(=O)OCCNc2ncccc2C#N)c1-n1cccc1 72280765 NWEGNXNPVZHLNM-UHFFFAOYSA-N 336.355 1.746 30 40 EDEB C[C@H](/N=C(/NCCc1ccccn1)N1CCC[C@H](O)C1)[C@@H]1CCCO1 75583490 XSAUAIPCDGAOIP-SZMVWBNQSA-N 346.475 1.594 30 40 EDEB COc1ccc(NC(=O)Cn2ccc(C)c(C#N)c2=O)c([N+](=O)[O-])c1 185033707 KPFVEZSNAHUTLY-UHFFFAOYSA-N 342.311 1.584 30 40 EDEB CCCS(=O)(=O)N1CC[C@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 96238861 RQCRTQKJWXWFRC-KRWDZBQOSA-N 347.440 1.727 30 40 EDEB C=CCN(C)S(=O)(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1 98026943 GNKOTXIBNDOYKS-UHFFFAOYSA-N 335.389 1.860 30 40 EDEB CCN(CC)S(=O)(=O)c1ccc([C@H](C#N)C(=O)[C@@H]2C[C@H]2C)nc1 245283806 OYSQRZMSTCHEGT-BNOWGMLFSA-N 335.429 1.944 30 40 EDEB C#CCN(C(=O)CCc1ccc(Cl)s1)[C@H]1CCS(=O)(=O)C1 69652693 WZQUGQPKZVSUAM-NSHDSACASA-N 345.873 1.983 30 40 EDEB C=CCC1(C(=O)O)CN(S(=O)(=O)c2cccc(C(=O)O)c2C)C1 1616036090 GZVKUHWDTRAENH-UHFFFAOYSA-N 339.369 1.345 30 40 EDEB COCCN1C(=O)N[C@@H](c2cccc(C#N)c2)C(C(=O)OC)=C1C 11201837 CDOFYZVEKYGWTI-HNNXBMFYSA-N 329.356 1.718 30 40 EDEB CC(=O)c1ccc(N2C[C@H](COS(C)(=O)=O)OC2=O)cc1F 1565504648 ZXGZCTPEAHCGTR-SNVBAGLBSA-N 331.321 1.330 30 40 EDEB c1ccc(CN/C(=N\CCCN2CCOCC2)NCC2CCC2)nc1 78751883 AZFRLJWRLDNRSW-UHFFFAOYSA-N 345.491 1.639 30 40 EDEB COC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OC)c1OCC#N 4476167 LFWIPZASAVTFEX-ZDUSSCGKSA-N 331.328 1.398 30 40 EDEB CN/N=C(/Cc1occc(=O)c1O)C(=O)Nc1ccc(C)c(C)c1 6488109 PTOCXYBVBKGVTA-MOSHPQCFSA-N 329.356 1.719 30 40 EDEB COCCCN1C(=O)[C@H](C)S/C1=N\S(=O)(=O)c1ccccc1 13843663 CROZHQBQEXJIOW-ICFTUWFRSA-N 342.442 1.732 30 40 EDEB C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CC)c1=N 16742607 WCPQHNKPZFNSFQ-UHFFFAOYSA-N 337.383 1.373 30 40 EDEB COC[C@](C)(C#N)NC(=O)COc1ccccc1Br 95449757 KXSALUKSGHRZEB-ZDUSSCGKSA-N 327.178 1.873 30 40 EDEB COc1c(Br)cccc1C/N=C(/N)N1CCOCC1 83977154 MQBAWQJBJWABRJ-UHFFFAOYSA-N 328.210 1.605 30 40 EDEB N#Cc1ccc(C(F)(F)F)c(NC2CCN(CC(N)=O)CC2)c1 97096732 WLQCZWSJBXUGLZ-UHFFFAOYSA-N 326.322 1.939 30 40 EDEB Cc1ccn(-c2ccccc2CNS(=O)(=O)N(C)[C@H](C)CC#N)n1 252494266 NQDHCVWJMMXYSY-CQSZACIVSA-N 347.444 1.749 30 40 EDEB CC(C)Cc1nc(/C(O)=N/S(=O)(=O)c2cnn(C)c2)cs1 64100411 TZUXKFBERHRAMU-UHFFFAOYSA-N 328.419 1.769 30 40 EDEB COc1cccc(/C=N/[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1O 16034658 UWEOHGGBJUDEMP-FMFNLVPGSA-N 346.339 1.822 30 40 EDEB N#Cc1nccnc1N1CC(Cn2nc(-c3ccncc3)ccc2=O)C1 585605878 KGKYAVFWOCXFKU-UHFFFAOYSA-N 345.366 1.103 30 40 EDEB CC1=C2[C@H]3OC(=O)[C@H](CN4CCN(C)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O 20111302 DCDLQZBEQQIOSL-ZDUSMZPESA-N 344.455 1.647 30 40 EDEB biogenic N#Cc1cccc(C(=O)NC[C@]2(N3CCOCC3)CCSC2)c1 31943053 XXIGFQAUENMVHR-QGZVFWFLSA-N 331.441 1.496 30 40 EDEB N#Cc1ccc(Nc2cnn(CCN3CCOCC3)c2)c([N+](=O)[O-])c1 69563784 LLGRSIYSYSICOZ-UHFFFAOYSA-N 342.359 1.739 30 40 EDEB C[C@](C#N)(NC(=O)CNc1ccccc1N1CCC(O)CC1)C1CC1 55888005 VLPBVCDXLZLXAQ-LJQANCHMSA-N 342.443 1.868 30 40 EDEB C=CCN(Cc1ccccc1F)C(=O)CCc1c(C)[nH]c(=O)[nH]c1=O 58190602 OPNUCGMHJFXVEU-UHFFFAOYSA-N 345.374 1.658 30 40 EDEB CNS(=O)(=O)c1cccc(CNc2nnc(C)c(C)c2C#N)c1 44933873 GDKUERFGOPJRAO-UHFFFAOYSA-N 331.401 1.485 30 40 EDEB COc1ccc(NC(=O)N2CCN(c3cc(C#N)ccn3)CC2)cn1 44950961 CTOCTOXZJOTFAQ-UHFFFAOYSA-N 338.371 1.711 30 40 EDEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)C1CC1 101310882 IUIJJJTVQKVGAS-QVDVFPETSA-N 336.438 1.698 30 40 EDEB Cc1noc(C)c1CCC(=O)NS(=O)(=O)Cc1ccccc1C#N 42306127 RRHFOUGJWXEWIG-UHFFFAOYSA-N 347.396 1.742 30 40 EDEB O=[N+]([O-])c1ccccc1/C=N/Nc1cc(N2CCOCC2)ncn1 5023186 HFDWOWJJMWZKCD-VCHYOVAHSA-N 328.332 1.667 30 40 EDEB N#Cc1c(CCCNC(=O)NC[C@@H]2Cc3ccccc3O2)n[nH]c1N 65440318 GLWBMJFGBLIPBW-LBPRGKRZSA-N 340.387 1.099 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@@H](C)c2ccccn2)CC1 96490473 IFVMZVYCVLPPIO-WMZOPIPTSA-N 343.475 1.767 30 40 EDEB C=C(Br)CNC(=O)C(=O)Nc1ccc(C)c(C(N)=O)c1 67557231 CMFUPRCJUWLNDT-UHFFFAOYSA-N 340.177 1.057 30 40 EDEB COc1ccnc(N2CCN(Cc3ccc(C#N)cc3F)CC2)n1 71824790 LHXMBHRSNDGMNQ-UHFFFAOYSA-N 327.363 1.818 30 40 EDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCCn2ncnc21 71826760 UZIURFCAIBWRMX-UHFFFAOYSA-N 327.392 1.375 30 40 EDEB C=C(C)CN(CC)C(=O)c1cnc2c(c1CC)c(=O)n(C)c(=O)n2C 95435882 AVAYXCBGNYNLPV-UHFFFAOYSA-N 344.415 1.233 30 40 EDEB C=CCCS(=O)(=O)Nc1cn(CC)cc(Br)c1=O 95939267 NFUUDFCFININOF-UHFFFAOYSA-N 335.223 1.949 30 40 EDEB COc1ccc([C@@H](C/N=C(/N)N2CCOCC2)N2CCCCC2)cc1 97212319 FSVBYAXNZATXDU-GOSISDBHSA-N 346.475 1.869 30 40 EDEB CC(C)(O)CNS(=O)(=O)c1ccc(C#N)cc1N1CC=CCC1 1615050795 KDCMUCZLKATUJH-UHFFFAOYSA-N 335.429 1.374 30 40 EDEB C=CCNC(=O)CN(C)S(=O)(=O)c1ccc(OCC)c(C)c1 16692213 YAELPQFFHDDVRO-UHFFFAOYSA-N 326.418 1.316 30 40 EDEB COc1cc(/C=C/C(=O)c2c(=O)o[nH][n+]2-c2ccccc2)ccc1O 6403666 BDAXXNKGVIXEIP-UHFFFAOYSA-O 339.327 1.855 30 40 EDEB N#CCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 25647875 JUFWBTYOPVYKKC-QMMMGPOBSA-N 334.806 1.621 30 40 EDEB C=CCN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2ccccc21 8843675 IQJGTWMAOJMOTG-MRXNPFEDSA-N 344.396 1.374 30 40 EDEB N#Cc1ncccc1N1CCO[C@H](C(=O)N2CCC(F)(F)CC2)C1 2298042703 JCUKDFVGNNZVLV-AWEZNQCLSA-N 336.342 1.416 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@@H]1c1cccc([N+](=O)[O-])c1 20101720 UHGPHMMVFKSICR-CYBMUJFWSA-N 334.284 1.354 30 40 EDEB CN(C)c1nc(N)nc(CSCCOc2cccc(C#N)c2)n1 56262866 XWEAUEJQYRKULU-UHFFFAOYSA-N 330.417 1.704 30 40 EDEB COCCN(CCOC)S(=O)(=O)c1ccc(C#N)c(Cl)c1 57994945 HHMLABKLAYGNTI-UHFFFAOYSA-N 332.809 1.495 30 40 EDEB CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc(C#N)cc2)CC1 3248205 WPBGRZVCCAOHQX-UHFFFAOYSA-N 344.367 1.517 30 40 EDEB NC(=S)N/N=C1C(=C\c2ccc3c(c2)OCO3)/N2CCC/1CC2 38818967 BLBFHDPHMUHZQK-ABBMGPDFSA-N 330.413 1.671 30 40 EDEB CN(C)CC(C)(C)CNC(=O)C1CCN(c2nccnc2C#N)CC1 69392845 XXRSXCYWVNEIHM-UHFFFAOYSA-N 344.463 1.269 30 40 EDEB CN(C)C(=NCCNC(=O)c1cccc(Br)c1)N(C)C 97001372 WZTDZOWMFASLDQ-UHFFFAOYSA-N 341.253 1.658 30 40 EDEB C[C@H](CCCO)NC(=O)NC1CCN(c2ccc(C#N)cc2)CC1 88538013 BMIYXZKJKLZFDR-CQSZACIVSA-N 330.432 1.987 30 40 EDEB CC(C)N1CCC[C@H](N2CCN(c3ncccc3C#N)CC2)C1=O 95963384 VKOCSVPXCTXKFX-INIZCTEOSA-N 327.432 1.475 30 40 EDEB CS(=O)(=O)N[C@@H]1CCCN(c2c(C#N)cnc3ccccc23)C1 131417539 BTILPBBRHGJFLE-CYBMUJFWSA-N 330.413 1.624 30 40 EDEB N#Cc1ccc(NCC(=O)N2CC[C@H](n3cc(C4CC4)nn3)C2)cc1 585127636 GCRGWVZQYYFTLN-INIZCTEOSA-N 336.399 1.913 30 40 EDEB CCOC(=O)C(=O)N[C@@H]1C[C@H]2O[C@H]2C[C@@H]1c1ccc2c(c1)OCO2 5048544 GUVZNWNOHODRJR-HKCMKHECSA-N 333.340 1.108 30 40 EDEB N=C(N/N=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1)N[N+](=O)[O-] 5865908 CRJDRVQKXHOTKI-OMCISZLKSA-N 329.272 1.257 30 40 EDEB CC(C)N1CCN(CC#CCOC2CCN([C@@H]3CC[C@@H]3O)CC2)CC1 1889098122 RVGNEYOOKGNQQI-UXHICEINSA-N 349.519 1.020 30 40 EDEB O=C1Oc2ccccc2C(=O)/C1=C/N[C@H](Cc1ccccc1)C(=O)O 101735461 UZCPGGXBKRIPNC-QKXCFHHRSA-N 337.331 1.958 30 40 EDEB Cc1nc(C(=O)N2CCO[C@@H](c3nc(C(C)C)n[nH]3)C2)ccc1C#N 78889473 AYBQNLFNUUDOPQ-CQSZACIVSA-N 340.387 1.717 30 40 EDEB C=CCNC(=O)NC(=O)CSc1nnc(C)n1-c1ccccc1C 8194286 DIGDEFGVSCAGNW-UHFFFAOYSA-N 345.428 1.988 30 40 EDEB CN1CCN(C(=O)C2CCN(c3c(F)cc(C#N)cc3F)CC2)CC1 58225024 TXWCSSGZDLBZLU-UHFFFAOYSA-N 348.397 1.827 30 40 EDEB CCn1cc(C#N)c(=O)n(CC(=O)c2ccc3c(c2)CCCC3)c1=O 10853649 WIKKCCVFMUUYNW-UHFFFAOYSA-N 337.379 1.663 30 40 EDEB C[C@@H](OC[C@@H]1CCCO1)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 65586372 IUFBPGOHOIDISM-ZBFHGGJFSA-N 344.415 1.186 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)n1 23617194 VLZMURUMVMSWSD-GOSISDBHSA-N 349.438 1.919 30 40 EDEB Cn1cc(C#N)cc1C(=O)N1CCC[C@@H](c2nnc3ccccn23)C1 81593881 VXJSNFYQNIWHBP-CQSZACIVSA-N 334.383 1.959 30 40 EDEB CCOc1cc(C#N)ccc1OCC(=O)N1CCC(C(=O)O)CC1 71928377 FWDIQZDSWNYYGA-UHFFFAOYSA-N 332.356 1.659 30 40 EDEB N#Cc1ccc(C(=O)N2CCN(c3nc4ccccc4[nH]3)CC2)nc1 95453503 BKGORDMUYNLVES-UHFFFAOYSA-N 332.367 1.792 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)[C@@H]1CCN(C2CCN(C)CC2)C1 89791174 MCTFMOLRKFVCNN-IEBWSBKVSA-N 349.523 1.141 30 40 EDEB C[C@@H]1CN(CC(=O)NC2(C#N)CCCCC2)CCN1c1cnccn1 1616031215 LACHOOYXMGOJGR-OAHLLOKOSA-N 342.447 1.330 30 40 EDEB N#Cc1c(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)cn2ccccc12 40486045 YMUIZPWGGOJJAG-SFHVURJKSA-N 338.411 1.634 30 40 EDEB COc1ccccc1-c1nc(C#N)c(NCCN2CCOCC2)o1 20443016 DCCOTSMYMCMONF-UHFFFAOYSA-N 328.372 1.966 30 40 EDEB C#CCN(Cc1ccco1)C(=O)c1cccc(S(=O)(=O)NCC)c1 60185019 NJOCXSPGHQTDIX-UHFFFAOYSA-N 346.408 1.853 30 40 EDEB N#Cc1ccc(S(=O)(=O)CCN2CCC[C@H](N3CCCC3)C2)cc1 78993096 LMHSYVNTHFBBAE-KRWDZBQOSA-N 347.484 1.892 30 40 EDEB C=CCN(CC=C)C(=O)CCNC(=O)N1CC(=O)Nc2ccccc21 8769885 GFWQWPSSKJSJGY-UHFFFAOYSA-N 342.399 1.745 30 40 EDEB N#Cc1cc(N2CCN(C(=O)c3ccccn3)CC2)ccc1[N+](=O)[O-] 97144438 BHAVMSNVKJEVDD-UHFFFAOYSA-N 337.339 1.824 30 40 EDEB N#Cc1cccc(CNC(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)c1 47954603 LCPYDLPMTIUUGA-INIZCTEOSA-N 334.379 1.618 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C(=O)NCC(N)=O)c1 69977403 GRBGXYVTZSWSMI-UHFFFAOYSA-N 340.295 1.474 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCN(C(=O)Cc2ccccc2C)CC1 65605231 HGSPCFNNKUVCSQ-MRXNPFEDSA-N 329.444 1.372 30 40 EDEB Cc1c(CN2CCN(c3ccnc(N(C)C)n3)CC2)cc(C#N)n1C 93562761 FDGNTSMKLQJZLC-UHFFFAOYSA-N 339.447 1.383 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1 371677 UQTCWPGVXAPEKX-INIZCTEOSA-N 348.374 1.442 30 40 EDEB C=C(C)Cn1c(NCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C 266857 OIFRKICPJMFNOE-UHFFFAOYSA-N 339.399 1.920 30 40 EDEB COc1ncccc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 47554076 VSWJAPBENMPZEP-UHFFFAOYSA-N 326.356 1.838 30 40 EDEB Cn1c2ccccc2n2c3cnc(C(C#N)C#N)nc3c(=O)c(C#N)c12 3163858 YGYHAXHKGHIKDY-UHFFFAOYSA-N 339.318 1.737 30 40 EDEB O=C[C@@]12O[C@@H]3CC[C@@H]4[C@@H]3[C@@H]1[C@@H]1[C@@H]3[C@@H]2[C@H]2CC[C@@H]5O[C@@](C=O)([C@@H]3[C@H]52)[C@H]41 104294877 CEPZFXRNVYYPKD-MQDRPGGISA-N 326.392 1.463 30 40 EDEB CN(Cc1cccc(C#N)c1)C(=O)[C@H]1CCCN(S(C)(=O)=O)C1 25294700 UGWFZIFZBMARKW-HNNXBMFYSA-N 335.429 1.188 30 40 EDEB C#CCNC(=O)c1ccccc1NCc1cc(=O)n2ccsc2n1 58192561 SKYMNMFMYQLRFF-UHFFFAOYSA-N 338.392 1.731 30 40 EDEB N#Cc1ccc(OC[C@@H](O)Cn2nc(-c3ccccc3)oc2=O)cc1 69491958 XMOFGOWBJXCECA-HNNXBMFYSA-N 337.335 1.815 30 40 EDEB COC(=O)C1=C(C(=O)c2ccco2)[C@H](c2ccccc2)NC(=O)N1 8718044 NSKBGLHAZHFXCA-ZDUSSCGKSA-N 326.308 1.944 30 40 EDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1cccc(OC)c1)N2 7713240 OEZXCBLOJQBZOI-RAXLEYEMSA-N 341.367 1.615 30 40 EDEB N#CC1(C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)CCC1 71914336 SASLZMVBCCLWGX-UHFFFAOYSA-N 332.791 1.909 30 40 EDEB CC(C)(C)n1cc(C#N)cc1NC(=O)N[C@@H]1CCCS(=O)(=O)C1 72285532 IJJALIISOQRILQ-GFCCVEGCSA-N 338.433 1.813 30 40 EDEB CNS(=O)(=O)c1ccc(/C=C/C(=O)N(CCC#N)CCC#N)cc1 48279856 JDIUCBDESALMNV-RMKNXTFCSA-N 346.412 1.264 30 40 EDEB CN(C)C(=O)N1CCC[C@@]2(COCCN(c3cccc(C#N)n3)C2)C1 96229104 AJUIPWDCMFOSGN-SFHVURJKSA-N 343.431 1.554 30 40 EDEB CN(C)CCO[C@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1ccc(C#N)cc1)C2 248001654 NSXVIDCTXDUQKL-UAGQMJEPSA-N 349.456 1.288 30 40 EDEB CC(=O)N[C@]1(c2nc(C)no2)CCN(Cc2cc(C#N)ccc2F)C1 591630034 WUYCXMKXHAHHLQ-QGZVFWFLSA-N 343.362 1.626 30 40 EDEB Cc1noc(C)c1C(=O)NCC#CCOc1ccc2c(c1)OCO2 90730917 PDTUVRLAHWVFPE-UHFFFAOYSA-N 328.324 1.832 30 40 EDEB O=C(ON1C(=O)CCC1=O)c1ccccc1I 205983702 JCAIZTBIVPSRFE-UHFFFAOYSA-N 345.092 1.512 30 40 EDEB N#CC1(C(=O)N2C[C@H]3O[C@H](C[C@H]3C(=O)NCC3CC3)C2)CCCC1 1565555057 POISCAXYBLCBQM-RBSFLKMASA-N 331.416 1.212 30 40 EDEB CCC/C(N[C@H](CC)CO)=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 102909586 GNPQUIXTFHHBFB-QMXXSYFTSA-N 339.432 1.758 30 40 EDEB CC(=O)N(Cc1noc(C)n1)[C@H]1CCN(Cc2cccc(C#N)c2)C1 84281261 RVPSPGWKZUHJSL-KRWDZBQOSA-N 339.399 1.873 30 40 EDEB C=CCNC(=O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 22789337 FNJVLWRQHINAJS-UHFFFAOYSA-N 344.459 1.162 30 40 EDEB C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1 56140080 DFQKJWNAKWYGBG-AWEZNQCLSA-N 343.470 1.667 30 40 EDEB CCn1c(N/N=C/c2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C 12558832 ZDGQGVIWJVDSGC-VCHYOVAHSA-N 340.387 1.208 30 40 EDEB CCn1c(C)nnc1CN(C)[C@H]1CCN(C[C@@H](C#N)CCC#N)C1 107355063 KXNANOXXOKLOIS-CVEARBPZSA-N 329.452 1.556 30 40 EDEB C[C@@]1([C@@H]2CCCN(CCOc3ccc(C#N)cc3)C2)NC(=O)NC1=O 72300822 SMQYWJVCKKFNNT-KDOFPFPSSA-N 342.399 1.247 30 40 EDEB N#Cc1cccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c1 3272553 DCSGYGCPEVEAQW-UHFFFAOYSA-N 326.356 1.751 30 40 EDEB COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCOC[C@H]1C 27230889 LPNXISAIADPWIA-CYBMUJFWSA-N 348.447 1.672 30 40 EDEB CCN(C[C@@H](C)C#N)C(=O)c1cc(OC)c(OCC(N)=O)c(OC)c1 58210833 AWKDYMXAVNKNEU-NSHDSACASA-N 349.387 1.190 30 40 EDEB C[C@H](C(=O)Nc1nccs1)N1CCN(c2cc(C#N)ccn2)CC1 29448960 FMTHRBQMILFCLJ-GFCCVEGCSA-N 342.428 1.559 30 40 EDEB C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1nc(C(C)(C)C)cs1 69896554 RBZOHQPUUMJSFR-SECBINFHSA-N 347.444 1.883 30 40 EDEB C#CCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC 9238417 SLQMYXCYADIQAF-GQCTYLIASA-N 343.295 1.162 30 40 EDEB C=CCN/C(=N/CC)NCc1ccc(OCC(=O)N(C)C)c(OC)c1 95350541 CCWOAGMRFGWDNH-UHFFFAOYSA-N 348.447 1.403 30 40 EDEB COCc1nc(-c2cccc(N/C=C3\C(=O)C=C(C)OC3=O)c2)n[nH]1 1547200813 IEKRIPNYJFGEGV-MDWZMJQESA-N 340.339 1.944 30 40 EDEB Cc1ccc(N2C(=O)NC(=O)[C@@H](/C=N\Cc3ccccn3)C2=O)cc1 408526979 IMSLOCJXSJADBW-MXDDHBLUSA-N 336.351 1.860 30 40 EDEB C[C@@]1(c2cccnc2)NC(=O)N(CC(=O)c2ccc(C#N)cc2)C1=O 185694473 JLXOAVKQVBMJFH-SFHVURJKSA-N 334.335 1.603 30 40 EDEB CCn1cc(C#N)c(=O)n(CCCOc2cc(C)cc(C)c2)c1=O 31794716 IUUZXCFJHKKGAN-UHFFFAOYSA-N 327.384 1.988 30 40 EDEB Cc1nc(CN2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2=O)cs1 96245099 LSWRJUPGJUKCKT-ZFWWWQNUSA-N 339.424 1.813 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(Cl)c2)[C@H]1S(C)(=O)=O 242575062 NQNGGLDTCWWQET-OUCADQQQSA-N 327.789 1.923 30 40 EDEB COc1cc(NC(=O)NCC#CCN2CCCC2)cc(OC)c1OC 75164668 BBNKOCOYJUZPIK-UHFFFAOYSA-N 347.415 1.933 30 40 EDEB C=C[C@](C)(CCOC)C(=O)NCc1ccc(S(C)(=O)=O)nc1 1616037261 FATZSMSOQBTGNN-OAHLLOKOSA-N 326.418 1.330 30 40 EDEB Cc1nc(N2CCN(c3cccc(C#N)n3)CC2)cc(-n2cccn2)n1 1888890422 CQEIVQRSYOTWSP-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB CC(C)N1CCN(CC#CCOC2CCN([C@H]3CC[C@@H]3O)CC2)CC1 1889098121 RVGNEYOOKGNQQI-PMACEKPBSA-N 349.519 1.020 30 40 EDEB CCCn1nc(C(=O)OCCOc2ccc(C#N)cc2)ccc1=O 15127604 AJSCLAQVXYKOCJ-UHFFFAOYSA-N 327.340 1.761 30 40 EDEB COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O 28539108 GVTRUVGBZQJVTF-YJYMSZOUSA-N 327.380 1.938 30 40 EDEB biogenic,in-vitro N#Cc1ccccc1-c1ccccc1C(=O)N1CCO[C@@H](C(N)=O)C1 50857107 OSSAIPJGCCHAGT-QGZVFWFLSA-N 335.363 1.552 30 40 EDEB N#CCCNC(=O)CN1CCCN(C(=O)c2cccc(F)c2)CC1 32777311 ZQHNQCJZKKANTB-UHFFFAOYSA-N 332.379 1.003 30 40 EDEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cnn(C)c1C 2758422 ZMESKPNSHWOBBX-CYBMUJFWSA-N 331.372 1.583 30 40 EDEB CC[C@H](OC)C(=O)[C@@H](C#N)C(=O)NCCc1ccc(OC)c(OC)c1 102810486 HJBIDTHTIBUDLC-KGLIPLIRSA-N 348.399 1.496 30 40 EDEB CCc1nc(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cs1 55321567 FRGAJCSLTFBUAI-UHFFFAOYSA-N 341.440 1.863 30 40 EDEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1O 104683923 GDIJZEOOYDFQEA-GMSXBSOFSA-N 326.352 1.932 30 40 EDEB N#Cc1ccccc1OCC(=O)OCn1nnc2ccccc2c1=O 7007591 YZCQZDRKMNHPMZ-UHFFFAOYSA-N 336.307 1.243 30 40 EDEB C#CCNC(=O)[C@@H](C)N[C@@H](C)c1ccc(S(C)(=O)=O)c(F)c1 97033536 UXCWCBWWSHDQJA-WDEREUQCSA-N 326.393 1.018 30 40 EDEB N/C(=N/C[C@H]1CN(Cc2ccccc2)CCO1)N1CCSCC1 72272403 RRNGGEZWXOUIFJ-INIZCTEOSA-N 334.489 1.251 30 40 EDEB C[C@H](O/N=C(/N)Cn1cccn1)C(=O)Nc1cccc([N+](=O)[O-])c1 72950543 WFMQIBRGXCGDCM-JTQLQIEISA-N 332.320 1.107 30 40 EDEB Cc1ccc(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)c(=O)[nH]1 75119951 QWALCSMPKJHPKB-UHFFFAOYSA-N 336.395 1.908 30 40 EDEB C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1 408903342 RERGXPKESWXEHT-SDNWHVSQSA-N 326.377 1.511 30 40 EDEB Cc1nnsc1C(=O)NCC#CCN1CCc2ccccc2C1 75165027 HRRPUGAVAGOAOE-UHFFFAOYSA-N 326.425 1.638 30 40 EDEB N#Cc1ccc2nc(N3CCN([C@@H]4CCNC(=O)CC4)CC3)ccc2c1 565345165 PUTMQGPESASDCD-KRWDZBQOSA-N 349.438 1.897 30 40 EDEB Cc1oc2ncn(C)c(=O)c2c1C(O)=Nc1nnc2n1CCCC2 329336842 MCMGTFXVXAPUGD-UHFFFAOYSA-N 328.332 1.399 30 40 EDEB C=CCOc1ccc(NC(=O)[C@]23C[C@@H]2CCN(C)S3(=O)=O)cc1 225953193 YHRULXNXBQHLSL-LRDDRELGSA-N 336.413 1.614 30 40 EDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)ccc1O 222247674 FPTBVGCSCOBTBZ-FRAQAEJJSA-N 338.363 1.788 30 40 EDEB C=CCN(C(=O)[C@@]1(C)CC1(Cl)Cl)[C@@H]1CCS(=O)(=O)C1 96412012 ABMGGGWYCHMMKA-MWLCHTKSSA-N 326.245 1.772 30 40 EDEB C=C(C)C(C)(C)C(=O)N1C[C@H]2[C@H](NC(=O)CC(=O)NCC3CC3)[C@H]2C1 1615057719 HOSKOKCHCGZKKW-HALDLXJZSA-N 347.459 1.078 30 40 EDEB CCc1ccc([C@@H]2C(C(C)=O)=C(C(=O)OC)Nc3nnnn32)cc1 13123923 DVKWMCRCYNSLEN-CQSZACIVSA-N 327.344 1.267 30 40 EDEB CCOC(=O)C1=C(COc2ccc(C#N)cc2Cl)NC(=O)NC1 18963671 YDEUHCNFOZTHBQ-UHFFFAOYSA-N 335.747 1.720 30 40 EDEB CCCCn1c(N/N=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4597029 DUCFOMCNRRECBV-WOJGMQOQSA-N 340.387 1.669 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1ccn(-c2cccc(Br)c2)n1 101001197 ONPUJDQHUHTQEG-LLVKDONJSA-N 347.172 1.703 30 40 EDEB C[C@H](C(=O)N(C)CCC#N)N1CCN([C@H](C#N)c2ccccc2)CC1 78968982 VITSELJSXQNWQI-SJLPKXTDSA-N 339.443 1.629 30 40 EDEB Cc1cc(CN2CCN(CC(=O)Nc3sccc3C#N)CC2)on1 22251803 PCYJQCQRXHZMFU-UHFFFAOYSA-N 345.428 1.673 30 40 EDEB COc1ccnc(N2CCN(C(=O)c3sccc3C#N)CC2)n1 34042268 ACSLJGDJSYUDRK-UHFFFAOYSA-N 329.385 1.381 30 40 EDEB CC(=O)N1CCN([C@@H]2CN(Cc3ccccc3C#N)C[C@H]2C)CC1 107141873 BCOZRICNIQOZFF-DNVCBOLYSA-N 326.444 1.543 30 40 EDEB C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1 2318064 WDDKAZOGGSLEGT-ZDUSSCGKSA-N 337.383 1.376 30 40 EDEB CCOC(=O)/C=C1\SCC(=O)N1CCOc1ccccc1C#N 7979920 MGVDENRYIJZHRL-DHDCSXOGSA-N 332.381 1.917 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)Cc2cccnc2)CC1 89264707 CZORKPNLGHHECB-QGZVFWFLSA-N 329.448 1.206 30 40 EDEB C=CCN(Cc1ccc(OC)cc1)C(=O)CN1CCCS1(=O)=O 69870803 NURLGRJZKYXTDB-UHFFFAOYSA-N 338.429 1.245 30 40 EDEB CN(CC1(O)CCCC1)S(=O)(=O)c1c(F)cc(C#N)cc1F 95978054 OOQQQDQWVHLLBN-UHFFFAOYSA-N 330.356 1.762 30 40 EDEB COc1c2c(cc3c1[C@H](C#CCN1CCOCC1)N(C)CC3)OCO2 20113184 OVRLSHYXGLFVRF-HNNXBMFYSA-N 344.411 1.289 30 40 EDEB biogenic Cc1nn(CC(=O)N(CCC#N)c2ccccc2)c(=O)c(C#N)c1C 31756409 CMCNNKPAYHQMKZ-UHFFFAOYSA-N 335.367 1.679 30 40 EDEB Cn1cc(CN2CCN(CCOc3cccc(C#N)c3)CC2)cn1 69920233 FWWSZYHEZXDECK-UHFFFAOYSA-N 325.416 1.488 30 40 EDEB COc1ccc(CC(=O)NCCNc2ncccc2C#N)cc1F 47253085 OPGFGGRGUSHDSE-UHFFFAOYSA-N 328.347 1.872 30 40 EDEB C/C(=N\NC(=N)N)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100643601 YRRHKVCGQNAIPM-SRZZPIQSSA-N 335.367 1.903 30 40 EDEB O=S(=O)(O)C1=C/C(=N\Br)C=C/C1=N/Br 104224502 PYUYFOXLBHGONU-AVWDGMTFSA-N 343.984 1.830 30 40 EDEB COc1ccc(C(=O)N[C@@H](C(=O)/N=C2/NCCS2)C(C)C)cc1 36724831 YIKZGPYYPHTTPJ-CYBMUJFWSA-N 335.429 1.669 30 40 EDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(CC(=O)O)cc1 6508645 LOWLDAFNDBTEJX-UHFFFAOYSA-N 348.362 1.907 30 40 EDEB COc1cc(/C=N/NC(N)=S)ccc1OCc1ccc(C(=O)O)o1 4738526 HKNZNLNXOXHYMZ-REZTVBANSA-N 349.368 1.733 30 40 EDEB CCCn1c(N/N=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 4816322 GTTLLZDINCTWDP-WOJGMQOQSA-N 340.387 1.290 30 40 EDEB COc1cc(C)c(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)cc1OC 66746299 WMDLKQDJMSUOQA-VOTSOKGWSA-N 344.367 1.306 30 40 EDEB CN(C)C(=O)CN1CCC(NC(=O)Nc2cccc(C#N)c2)CC1 69038001 SKLXJPOXZBFTMG-UHFFFAOYSA-N 329.404 1.232 30 40 EDEB CON(C)C(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 69328052 SPUSETVPESLMGG-UHFFFAOYSA-N 345.380 1.992 30 40 EDEB N#Cc1cc2c(nc1SCC(=O)NCC(=O)O)CCCCCC2 8382662 ZSZUKOXNKVKVBA-UHFFFAOYSA-N 333.413 1.905 30 40 EDEB COC(=O)[C@H](NC(=O)c1cc(C#N)cn1C)c1ccc(F)cc1F 89873527 ZFLPWXUCIICMKB-CQSZACIVSA-N 333.294 1.819 30 40 EDEB N/C(CC(=O)NOC(=O)c1ccccc1)=N/OC(=O)c1ccccc1 31637979 OGVLASGSFDFSCU-UHFFFAOYSA-N 341.323 1.394 30 40 EDEB Cc1nsc(N2CCN(C[C@H](O)CC3(O)CCC3)CC2)c1C#N 528509868 QSORTUVSFUDLTE-CYBMUJFWSA-N 336.461 1.111 30 40 EDEB C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@H](O)C[C@@H]1O)[C@H]2[C@@H]3C(=O)O 252517068 ZGHAVKULRAPSKM-HPOYIDPLSA-N 348.395 1.107 30 40 EDEB endogenous,in-man CCN1CCN(CC#CCOC2CCN(c3ncccn3)CC2)CC1 1889078115 WMMRLIUKJPIWFF-UHFFFAOYSA-N 343.475 1.103 30 40 EDEB COCCC/N=C(/NCCS(C)(=O)=O)N1CCc2ccccc21 73029000 ZUCWNQOYDKZATB-UHFFFAOYSA-N 339.461 1.076 30 40 EDEB CCC(CC)NC(=O)CN1CCN(c2oc(C3CC3)nc2C#N)CC1 40087075 NEQWGPMKSDWDTL-UHFFFAOYSA-N 345.447 1.850 30 40 EDEB CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc2c(c1)OCO2 237341 DJYFPEDYJPIWAW-LRDDRELGSA-N 345.351 1.879 30 40 EDEB N#CC1(NC(=O)COC(=O)C2C[C@@H]3CCC[C@@H](C2)C3=O)CCCC1 103137817 JDEMRYRRIMTOOB-STQMWFEESA-N 332.400 1.878 30 40 EDEB Cc1nnc(NC[C@]2(N3CCOCC3)CCSC2)c(C#N)c1C 29625717 KUOZLDVEZUTAEV-MRXNPFEDSA-N 333.461 1.585 30 40 EDEB N#Cc1ccc(OCC(=O)OCC(=O)NCc2cccs2)cc1 4994167 OPFWGOPXHSGKGD-UHFFFAOYSA-N 330.365 1.858 30 40 EDEB N#Cc1ccc(N2CCN(C[C@H](O)COc3ccccc3)CC2)nc1 71821783 RDWSVOZWQJAOFA-KRWDZBQOSA-N 338.411 1.515 30 40 EDEB C=CCNS(=O)(=O)c1ccc(C(=O)N2CC(n3ccnc3)C2)cc1 72283900 UGKJXMAFZSYNHW-UHFFFAOYSA-N 346.412 1.045 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1(C(N)=O)CCCCC1 73530937 CSKIORZHDFANPT-UHFFFAOYSA-N 344.415 1.100 30 40 EDEB CC(=O)N1CC[C@H](N[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)[C@@H](C)C1 89937390 LNDZDRPFHGQCTK-DOPJRALCSA-N 340.427 1.510 30 40 EDEB C=CCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(OCC)c2O)C1=O 409138833 IPSBJDBBLZHHTO-YRNVUSSQSA-N 333.300 1.778 30 40 EDEB N#Cc1cccc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3Cc2ccncc2)c1 96184075 LEEPSTZFZLLMPS-MSOLQXFVSA-N 346.390 1.969 30 40 EDEB N#Cc1cccc(C(=O)NC[C@@H]2C[C@H](F)CN2Cc2ncccn2)c1 583624003 SMYAWGVZDUMAIC-HOTGVXAUSA-N 339.374 1.691 30 40 EDEB C=CCCC(=O)N(C)CCN(C)CCN1C(=O)c2ccccc2C1=O 585083496 VXDSCZVHIOWPLH-UHFFFAOYSA-N 343.427 1.639 30 40 EDEB C=C(Cl)COC(=O)[C@@H](c1ccccc1)N1CCS(=O)(=O)CC1 69616624 GQPBTYLGASVQFH-CQSZACIVSA-N 343.832 1.754 30 40 EDEB CN(CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1)CC(F)F 95987236 AMTYIMSJKCRXBD-LBPRGKRZSA-N 342.415 1.654 30 40 EDEB N/C(=N/OC(=O)c1sc2ccccc2c1Cl)c1nonc1N 16525299 HEDFOJZWVMMSQP-UHFFFAOYSA-N 337.748 1.997 30 40 EDEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1O 169313392 KHTBMMZXYROMDM-WEAARPNFSA-N 326.352 1.932 30 40 EDEB CN(C(=O)CN[C@@H]1CCC[C@@H]1N1CC[C@H](O)C1)C1(C#N)CCCCC1 591665417 XUPRLGCZEMXQSP-BBWFWOEESA-N 348.491 1.249 30 40 EDEB N#Cc1ccnc(OC[C@H]2CCCN(C(=O)C3CCOCC3)C2)c1 1775995704 FKONKTXAPQBMTE-HNNXBMFYSA-N 329.400 1.997 30 40 EDEB COc1cc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])cc(OC)c1OC 9086858 WOTGHDKHIQDFJY-NGYBGAFCSA-N 348.319 1.439 30 40 EDEB N#Cc1ccnc(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1 24442349 MEGBJKDXPPSIGG-UHFFFAOYSA-N 346.387 1.603 30 40 EDEB Cc1nn(CC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c(=O)c(C#N)c1C 105878019 RSQYTGVNAFCEID-QPSCCSFWSA-N 328.416 1.673 30 40 EDEB NS(=O)(=O)c1ccc(CC/N=C/c2ccc([N+](=O)[O-])cc2)cc1 3252038 BRNIBJGPBCIBPM-GZTJUZNOSA-N 333.369 1.904 30 40 EDEB C=CCN(C(=O)Cc1cccc2cccnc12)[C@@H]1CCS(=O)(=O)C1 58341485 FLMZKBCPMQUVQL-MRXNPFEDSA-N 344.436 1.979 30 40 EDEB C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1 2344310 ONUJDYSRPGTFNG-ZDUSSCGKSA-N 338.367 1.803 30 40 EDEB COc1ccc(N/C(N)=N/c2nc(C)c(CC#N)c(=O)[nH]2)c(OC)c1 20503610 JYBCEFRWPQANDN-UHFFFAOYSA-N 342.359 1.220 30 40 EDEB N#CCCN(CCN1CCOCC1)C(=O)[C@H]1Cc2ccccc2S1 69625725 AOVMUZNWQIJQNZ-QGZVFWFLSA-N 345.468 1.778 30 40 EDEB N#Cc1cc(S(N)(=O)=O)ccc1N1CCc2ccccc2CC1 95403244 IMUUAMQXZKLEOD-UHFFFAOYSA-N 327.409 1.811 30 40 EDEB C[C@@H]1C[C@H]1N/C(=N/Cc1cccs1)NC[C@@H](C)N1CCOCC1 75583582 FHLOXEQUUCKHEB-IIAWOOMASA-N 336.505 1.912 30 40 EDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O 408720024 WBPQKMZUSJFURJ-DTYLUZDZSA-N 343.295 1.147 30 40 EDEB C[C@]1(C2CC2)NC(=O)N(C[C@@H](O)COc2ccc(CC#N)cc2)C1=O 24089655 HKQQVDKEBWEWPY-RDTXWAMCSA-N 343.383 1.213 30 40 EDEB N#CC1(C(=O)N2CCc3ncnc(NCc4ccncc4)c3CC2)CC1 72407113 AMZBXFLTUZYTPR-UHFFFAOYSA-N 348.410 1.715 30 40 EDEB COC(=O)/C=C1\SC(N/N=C\c2ccc3c(c2)OCO3)=NC1=O 33417144 WUIQZNFRDHANJL-GUHAZDCXSA-N 333.325 1.025 30 40 EDEB Cc1nc(N2CC[C@@H](CNc3ncccc3C#N)C2)c2cnn(C)c2n1 97200970 QKPMDYDGIPUGFV-ZDUSSCGKSA-N 348.414 1.877 30 40 EDEB CN(CCNc1ccc(S(N)(=O)=O)cc1C#N)Cc1ccccc1 96429229 OBWOSLWOFYQGRU-UHFFFAOYSA-N 344.440 1.750 30 40 EDEB C=CCNC(=O)N1C[C@H]2CN(c3ncnc4c3ncn4CC)C[C@@H]2C1 1888876294 KOWMHHPPMRJJLW-CHWSQXEVSA-N 341.419 1.110 30 40 EDEB O=C1CN2C(=C1c1nc3ccccc3c(=O)[nH]1)NC(=O)c1ccccc12 100245022 LAKBKODWKMQBJT-UHFFFAOYSA-N 344.330 1.424 30 40 EDEB biogenic CC[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1nc2ccccc2[nH]1 71904199 OZMAODSAGXZJES-NSHDSACASA-N 338.371 1.395 30 40 EDEB N/N=C1\C(=O)N(C2CCCCC2)C(=O)[C@H]1C(=O)NC1CCCCC1 102917070 RPBSNEWYZGLSRS-OOHURIHSSA-N 334.420 1.068 30 40 EDEB CCOC(=O)N1CCN([C@H](C)C(=O)Nc2ccccc2C#N)CC1 57744227 FOHXCTQBQDCLKI-CYBMUJFWSA-N 330.388 1.659 30 40 EDEB N#Cc1ccc(OC[C@H](O)CN2C(=O)C[C@@]3(CCSC3)C2=O)cc1 58226507 ZMQAHXHZBSBKGD-CXAGYDPISA-N 346.408 1.180 30 40 EDEB Cc1cc(C)n(Cc2cccc(/C(N)=N/OC[C@H]3CCOCO3)c2)n1 97162116 JUIXDMXIQHVOTJ-QGZVFWFLSA-N 344.415 1.948 30 40 EDEB N#Cc1ccccc1OCC(=O)N[C@H]1CCN(c2ccccc2)C1=O 68201279 VTRXGTGECOKXDF-INIZCTEOSA-N 335.363 1.859 30 40 EDEB C=CCN1CC2=C(C1=O)[C@H](c1cccc(OC)c1OC)NC(=O)N2 7787158 CNHYAXJQVKJZDI-AWEZNQCLSA-N 329.356 1.340 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc2c(c1)OCO2 19882055 DWPDGPHNMQJZPX-HNNXBMFYSA-N 332.356 1.261 30 40 EDEB CNC(=O)CN1CCC(CN(C)CCOc2ccc(C#N)cc2)CC1 72291855 AVPFCTBYOIVXAA-UHFFFAOYSA-N 344.459 1.327 30 40 EDEB N#Cc1cccc(S(=O)(=O)NC[C@@H](O)c2c(F)cccc2F)c1 95972892 RMUFCXUHYVRAFA-CQSZACIVSA-N 338.335 1.848 30 40 EDEB CCOCCC/N=C(/NCCCOC)NCCCn1cccn1 75583331 GICZTJDCFRQWBW-UHFFFAOYSA-N 325.457 1.272 30 40 EDEB N#Cc1cccc(CNC(=O)NC2CCN(C[C@@H]3CCOC3)CC2)c1 77347683 VDILHHLJYIABKH-KRWDZBQOSA-N 342.443 1.858 30 40 EDEB C[C@]1(c2cccnc2)NC(=O)N(CC(=O)c2ccc(C#N)cc2)C1=O 185694492 JLXOAVKQVBMJFH-GOSISDBHSA-N 334.335 1.603 30 40 EDEB COc1ccc([C@@H]2[C@@H](C/N=C(/N)N3CCOCC3)CCCN2C)cc1 195535132 MFKJIBBTHLQIOJ-SJLPKXTDSA-N 346.475 1.725 30 40 EDEB Cc1ncsc1C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O 192128575 JUDILOADPNSWCZ-CQSZACIVSA-N 340.408 1.854 30 40 EDEB CC/C=C(C)/C(O)=N/S(=O)(=O)c1ccc(CNC(N)=O)cc1 96404489 NKYZDRNOAIRXLK-ONNFQVAWSA-N 325.390 1.856 30 40 EDEB CCOC(=O)C(C)(C)[C@@H](O)[C@@H](Oc1ccc(C#N)cc1)n1cncn1 255189801 SDMLZWAEOWKYHX-LSDHHAIUSA-N 344.371 1.678 30 40 EDEB CNC(=O)[C@@]1(COC)CCCN1C(=O)c1c(F)cc(C#N)cc1F 591665310 MHYMBHKBLHGZPM-INIZCTEOSA-N 337.326 1.204 30 40 EDEB C#CCOc1cccc(NC(=O)N[C@@H]2COCCC2(OC)OC)c1 1616036151 NZPIGVSREGJDNH-OAHLLOKOSA-N 334.372 1.598 30 40 EDEB N#CCCN(CCC#N)C(=O)CN1CCC[C@@H](N2CCCCCC2)C1 69875931 ABIQFKQMAVRVTO-GOSISDBHSA-N 345.491 1.983 30 40 EDEB CC(=O)Oc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1 84599 XERZTOFMLGWVAB-LICLKQGHSA-N 343.364 1.685 30 40 EDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(OC)cc1 8300616 YGECPWAXCRDSGR-SOUVJXGZSA-N 334.441 1.317 30 40 EDEB biogenic,in-vitro C#CCOc1c(Br)cc(/C=N/NC(N)=S)cc1OC 2175997 GQFZUJUVPAEVAD-VIZOYTHASA-N 342.218 1.637 30 40 EDEB CS[C@@H]1C(C(=O)C2CC2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1 62716373 DABDRNOXDBZKGC-QLJPJBMISA-N 339.413 1.447 30 40 EDEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1cccnc1-n1cncn1 63446014 GQHVETYUUVQXIZ-LBPRGKRZSA-N 334.339 1.940 30 40 EDEB C=CCNC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 113967278 ZQWHFPBHLVVNER-UHFFFAOYSA-N 326.418 1.544 30 40 EDEB CON(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C)C(C)(C)C#N)cc1 89598304 JNXCLAGBFYGYLZ-LLVKDONJSA-N 340.401 1.964 30 40 EDEB O=S1(=O)CCC[C@H](C/N=C(/O)N2CCC(OCC3CC3)CC2)C1 329372413 MMPIODUDAIPFMR-CQSZACIVSA-N 344.477 1.616 30 40 EDEB CC(C)(C)c1ccc(C(=O)NCC(=O)N[C@H]2CCCN(O)C2=O)cc1 585085869 JCCXGSHZGAQGTA-AWEZNQCLSA-N 347.415 1.210 30 40 EDEB N#Cc1ccc(CN2CC[C@@H](N3C(=O)[C@@H]4CCCN4C3=O)C2=O)cc1 277357200 XHOLSOVYOQYLES-LSDHHAIUSA-N 338.367 1.086 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1 5488589 PHJHCUYAXUGQGA-JHBCDZEYSA-N 338.454 1.925 30 40 EDEB Cc1nc2c(c(N3C[C@H]4CN(c5nccc(C#N)n5)C[C@H]4C3)n1)CCC2 2086962031 YGGUCJQRNAPMIQ-OKILXGFUSA-N 347.426 1.508 30 40 EDEB C=CCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(C)ccc4N3[C@H](C(C)=O)[C@@H]2C1=O 101494825 MRCAHFUVKMSZEB-BSDSXHPESA-N 336.391 1.955 30 40 EDEB CC1=NN(C(=O)COc2ccc(C#N)cc2)[C@@](O)(C(F)(F)F)C1 814207 RUFHXPDITFBGSS-ZDUSSCGKSA-N 327.262 1.796 30 40 EDEB COCCN1CCO[C@H]2CCN(Cc3ccc(F)c(C#N)c3)C[C@@H]21 108526362 IHEJNYSTOFGCEU-ROUUACIJSA-N 333.407 1.619 30 40 EDEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 101262012 CYLBUOUMKRAOAT-GKPCPYIKSA-N 326.352 1.845 30 40 EDEB N#Cc1ccc(N2CCCN(C(=O)NC[C@H]3COCCO3)CC2)cc1 57080345 NVVLWRCNVUKYTG-KRWDZBQOSA-N 344.415 1.195 30 40 EDEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccncc1 4413039 DBJDHRGYUJMASD-GFCCVEGCSA-N 338.367 1.659 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C 5342276 CKWFFHUWFZRSPQ-FEFBVGIVSA-N 338.454 1.925 30 40 EDEB N#CCCNS(=O)(=O)c1ccc(C(=O)NCc2ccco2)cc1 7124007 NUQNFXDQHNFHBZ-UHFFFAOYSA-N 333.369 1.402 30 40 EDEB N#Cc1nccn1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 97053554 KHURFWWMQMSHEF-CYBMUJFWSA-N 340.412 1.225 30 40 EDEB C#CCCCC(=O)NC[C@@H](Cc1ccc2c(c1)OCO2)C(=O)OC 521394047 QWARJPPSFJGIOQ-CQSZACIVSA-N 331.368 1.667 30 40 EDEB N#Cc1ccc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3Cc2cccnc2)cc1 96184010 BTNWOIRHZQRKQL-MSOLQXFVSA-N 346.390 1.969 30 40 EDEB CS(=O)(=O)NCC[C@H]1CCCCN1/C(O)=N/CCc1ccco1 330476199 KAUWJUOMURLCCP-CYBMUJFWSA-N 343.449 1.530 30 40 EDEB CN(C)C(=O)CN/C(=N/C1CCCCC1)N1CC[C@H](N2CCCC2)C1 97377136 RKYFWKUVBQTXPX-KRWDZBQOSA-N 349.523 1.523 30 40 EDEB COc1cccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 5489787 XJNUAZDEHNMGTD-PMNAPUGNSA-N 340.426 1.317 30 40 EDEB Cc1nc2c(c(N3C[C@@H]4CN(c5nccc(C#N)n5)C[C@H]4C3)n1)CCC2 2086962032 YGGUCJQRNAPMIQ-ZIAGYGMSSA-N 347.426 1.508 30 40 EDEB C#CCN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 40460979 MMYCXQCXCZSTQL-UHFFFAOYSA-N 328.803 1.641 30 40 EDEB C=CCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 8560478 GZIUAXVEQDVODD-UHFFFAOYSA-N 338.429 1.786 30 40 EDEB C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2cnn(C)c2)cc1 24474804 CYMCUBZVVZDGRB-UHFFFAOYSA-N 348.428 1.157 30 40 EDEB N#Cc1ccc(OCC(=O)N2C(=O)c3ccccc3S2(=O)=O)cc1 3257771 NZTNCOVUTUWPJL-UHFFFAOYSA-N 342.332 1.308 30 40 EDEB C[C@H](CNC(=O)CSCC#N)N1CCN(c2ccccc2)CC1 58230457 KIXUZQLZKFIOEW-OAHLLOKOSA-N 332.473 1.570 30 40 EDEB C[C@@](C#N)(NC(=O)Cn1nnnc1CCCc1ccccc1)C1CC1 80306828 FWIQMICHYPTHFG-SFHVURJKSA-N 338.415 1.657 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C)n2)cc1 9119106 XLAXWDAZGCAVHD-UHFFFAOYSA-N 329.381 1.554 30 40 EDEB C/N=C(/NCc1cccc(N(C)C)n1)N[C@H]1CCCn2nc(C)nc21 97021583 WBVIBURCVHQWCL-AWEZNQCLSA-N 342.451 1.248 30 40 EDEB N#Cc1cc(N)ccc1N1CCN(C(=O)COc2ccccc2)CC1 70462161 SHMDPZPXPQZNBK-UHFFFAOYSA-N 336.395 1.868 30 40 EDEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)COC 217439225 OVBCRBUSXKCAQI-JTQLQIEISA-N 328.390 1.296 30 40 EDEB CC/N=C(/NCc1cnc(C)s1)N[C@@H]1CCN(C(=O)C(C)C)C1 195546244 BJDWFBSMXQOGFA-CYBMUJFWSA-N 337.493 1.764 30 40 EDEB N#CCc1ccc(C(=O)NC[C@]2(O)[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@H]2[C@@H]6C[C@H]53)cc1 330299917 IFJQYOMVOJSAHX-OFWPDRKSSA-N 334.419 1.991 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCC3)CC2)cc1 9909767 XCEFRYYTLOTTQV-UHFFFAOYSA-N 333.413 1.191 30 40 EDEB C=CCNC(=O)CN(c1ccccc1Br)S(C)(=O)=O 4905505 UTGFRLPPTRLFAG-UHFFFAOYSA-N 347.234 1.517 30 40 EDEB CCOC(=O)c1cccnc1N1CCN(c2cc(C#N)ccn2)CC1 48314365 JEXIAJNUHBGQOV-UHFFFAOYSA-N 337.383 1.852 30 40 EDEB N#Cc1ccc(Cl)cc1N1CCN(CC(=O)N2CCCC2)CC1 69660722 OOAMIJFLRSVTSW-UHFFFAOYSA-N 332.835 1.956 30 40 EDEB Cc1cc(=O)[nH]c(/N=C(\N)N2CCN(c3cccc(Cl)c3)CC2)n1 20423493 VULATZALGLRHSG-UHFFFAOYSA-N 346.822 1.500 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 5342052 ZIALNHKKHACXGN-DCMULQSBSA-N 328.390 1.447 30 40 EDEB C=CCNc1nc(C(=O)O[C@@H](C)c2nc(N)nc(N(C)C)n2)cs1 14242655 TXTHSNMMTKQNNK-QMMMGPOBSA-N 349.420 1.492 30 40 EDEB C[C@H](C(N)=O)N1CCN(c2ccc(Br)cc2C#N)CC1 96008504 FEQCQSYTAUFEFO-SNVBAGLBSA-N 337.221 1.317 30 40 EDEB N#CCn1c(CN2CCC[C@H]2Cn2cccn2)nc2ccccc2c1=O 71879620 ISCOOHKBKBROCP-HNNXBMFYSA-N 348.410 1.781 30 40 EDEB C=CCn1c(SCC(=O)O)nnc1[C@H](C)NC(=O)c1ccco1 72328137 IWPAFXIELCUDPQ-VIFPVBQESA-N 336.373 1.725 30 40 EDEB C#CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCN(CC)CC1 226278305 OMLMSTRVIMYSIO-UHFFFAOYSA-N 339.399 1.199 30 40 EDEB N#Cc1cccc(Oc2ccc(NC(=O)CCNC(N)=O)cn2)c1 604438723 NJSQRYDBYKJUOI-UHFFFAOYSA-N 325.328 1.742 30 40 EDEB Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)OCC(F)(F)C(F)F 5172984 LEEPSUNQYLWIQI-UHFFFAOYSA-N 332.231 1.783 30 40 EDEB CN(CCNS(C)(=O)=O)c1c(C#N)cnc2ccc(Cl)cc12 76063103 PHCMHJALTATQGB-UHFFFAOYSA-N 338.820 1.745 30 40 EDEB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C#N)n2c1 8749096 CRJUSVIQUDZOPS-SNVBAGLBSA-N 339.446 1.764 30 40 EDEB CCCc1cc(=O)[nH]c(N/N=C/c2cc([N+](=O)[O-])c(O)cc2O)n1 36096802 WDWIURSUURYXEI-VIZOYTHASA-N 333.304 1.488 30 40 EDEB C[C@@H]1CCCC[C@H]1N1CNC(=NS(=O)(=O)c2ccccc2)NC1 22607928 NCFDJMXCMFTTMT-UKRRQHHQSA-N 336.461 1.720 30 40 EDEB N#Cc1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1 4948185 NOQUPGFFVFUNLZ-RQZCQDPDSA-N 345.340 1.560 30 40 EDEB C=C(Cl)CN(C(=O)CS(=O)(=O)NC)[C@@H]1CCc2ccccc21 83605561 KFNZMYGXUNHRHR-CQSZACIVSA-N 342.848 1.804 30 40 EDEB CCCN1CCC(CNC(=O)CN(C)c2ccc(C#N)cn2)CC1 69373480 QQAAOASZGWELNE-UHFFFAOYSA-N 329.448 1.628 30 40 EDEB CC(C)[C@@H](Oc1ccccc1C#N)C(=O)OCCN1CCOC1=O 71822560 UHTPZKSCKGTIQD-OAHLLOKOSA-N 332.356 1.957 30 40 EDEB COc1ccccc1/C(N)=N/O[C@@H]1CCN(C2CCOCC2)C1=O 75092278 YJVKFUKVJPXZMB-OAHLLOKOSA-N 333.388 1.112 30 40 EDEB COCc1cc(C#N)ccc1N1CCN([C@@H]2CCNC(=O)CC2)CC1 603391491 QRSGAXCLSMPUPV-KRWDZBQOSA-N 342.443 1.495 30 40 EDEB CCCOc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)O)S2)cc1 5978807 DWKGYZQXZUGGDM-RGZVIEDOSA-N 335.385 1.872 30 40 EDEB COCCn1cnnc1S[C@@H]1CCN(c2ccc(C#N)cc2)C1=O 78358906 DXPFFFVVGRCREA-CQSZACIVSA-N 343.412 1.694 30 40 EDEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(N)=O)nnc12 3365239 VCXHHQQWGWNYPE-SECBINFHSA-N 329.385 1.196 30 40 EDEB CC(C)[C@H]1C(=O)NCCN1CC(=O)Nc1cc(Cl)ccc1C#N 108859717 IZILDXWGFPBRQV-HNNXBMFYSA-N 334.807 1.607 30 40 EDEB CC(C)[C@@H]1C(=O)NCCN1CC(=O)Nc1cc(Cl)ccc1C#N 108859715 IZILDXWGFPBRQV-OAHLLOKOSA-N 334.807 1.607 30 40 EDEB CC(=O)Nc1ccc(F)c(C(=O)[C@@H](C#N)C(=O)N2CCSCC2)c1 102759081 XSYJMCCZNYBPGQ-CYBMUJFWSA-N 349.387 1.682 30 40 EDEB Cc1ccc(CNC(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1F 29502342 REUJSDWKIXDSIB-UHFFFAOYSA-N 328.347 1.496 30 40 EDEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 4739150 ULWWBGXLVQEIDO-OQLLNIDSSA-N 335.341 1.921 30 40 EDEB C#CCN1CCC(N[C@H]2CN(Cc3ccccc3)CC[C@@H]2CO)CC1 95422937 LTTYGLMKHHQGSQ-CTNGQTDRSA-N 341.499 1.557 30 40 EDEB CSC[C@@H](C)/C(O)=N/S(=O)(=O)c1ncccc1C(=O)N(C)C 67001165 ZTWZNEBQPMBDRR-SECBINFHSA-N 345.446 1.428 30 40 EDEB CN(C)c1ccc(O[C@@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)nn1 225446317 YEIXPRPLLZFBNY-OAHLLOKOSA-N 337.383 1.708 30 40 EDEB C#CCN(C)C(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccc(Cl)cc1 96113138 ARRJFKSAOFIOSE-JKSUJKDBSA-N 347.846 1.683 30 40 EDEB biogenic,in-vitro CN(CCCNS(=O)(=O)CC1(C#N)CCCC1)c1ccccn1 1615055951 FYKKKILIHCOSMG-UHFFFAOYSA-N 336.461 1.911 30 40 EDEB C[C@@H]1CO[C@@H](CO)CN1Cc1ccc(C#N)cc1Br 97047154 NBMAJOOQEOQVFD-ZWNOBZJWSA-N 325.206 1.902 30 40 EDEB C[C@H](CCNS(=O)(=O)c1ccc(C#N)cc1Cl)[S@](C)=O 97054183 MTIAOLBWSIKSRW-AYLIAGHASA-N 334.850 1.647 30 40 EDEB CC(C)N(CCS(C)(=O)=O)S(=O)(=O)c1cccc(C#N)c1F 1616035060 ZVIQPXCZKSLRKD-UHFFFAOYSA-N 348.421 1.141 30 40 EDEB C#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 12421442 RNDBEXZLKHMCHR-ICSRJNTNSA-N 346.471 1.997 30 40 EDEB Cn1c(N[C@@H]2CCC[C@@H](C(F)(F)F)C2)c(C#N)c(=O)n(C)c1=O 23357302 BUSQGGXJVZISEZ-RKDXNWHRSA-N 330.310 1.489 30 40 EDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1C[C@@H](N2CCOCC2)[C@H](C)C1 107057716 BDTIQTYARGYGIF-RVKKMQEKSA-N 343.427 1.505 30 40 EDEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNC(C)(CO)CO)[C@H]3C[C@H]12 12661408 ZPFGPEQHANNUMR-ORDFZIBCSA-N 337.460 1.634 30 40 EDEB biogenic CC(=O)N1CCN(CC(=O)Nc2c(C#N)oc3ccccc23)CC1 44875154 IJPFSKJLRDDDMG-UHFFFAOYSA-N 326.356 1.407 30 40 EDEB CNS(=O)(=O)c1ccc(C(=O)N(CCC#N)Cc2ccco2)cc1 58201385 CQAXRZLTBSJXHO-UHFFFAOYSA-N 347.396 1.744 30 40 EDEB CCCN(CC#N)C(=O)c1cc(C)c(C)c(S(=O)(=O)N(C)C)c1 44979878 IRPSZBGLLUNGMZ-UHFFFAOYSA-N 337.445 1.930 30 40 EDEB C=CCO[C@H](C)C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 58405154 HOUIBAGRWVCYLM-OAHLLOKOSA-N 330.428 1.857 30 40 EDEB N#Cc1ccc(CNCCNS(=O)(=O)Cc2ccccc2)cc1 66875082 ZNVIKIBTWMTXEW-UHFFFAOYSA-N 329.425 1.767 30 40 EDEB N#Cc1c[nH]c(C(=O)N[C@@H]2CN(Cc3ccccc3)CC[C@H]2CO)c1 96480864 DXOYYPGYRCHZKX-FUHWJXTLSA-N 338.411 1.499 30 40 EDEB CN(C)C(=NCc1cccc(CN2CCC[C@H](C(N)=O)C2)c1)N(C)C 97012199 YQMIPBQTXNJMDM-KRWDZBQOSA-N 345.491 1.363 30 40 EDEB CCCn1c(SCC(=O)N(C)C2(C#N)CCCCC2)n[nH]c1=O 7532806 YBDVGNXNGYOUNF-UHFFFAOYSA-N 337.449 1.758 30 40 EDEB Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1C(=O)Nc1ccc(C#N)cn1 583623891 RWWIQXSWEBIYRF-BBRMVZONSA-N 325.372 2.020 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCC[C@H](C(=O)N3CCOCC3)C2)n1 73350577 SFMWXPZSNGQFBF-HNNXBMFYSA-N 328.416 1.645 30 40 EDEB COc1ccc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc1O 429964 IHIXRZPWVHUGTC-RQZCQDPDSA-N 326.360 1.985 30 40 EDEB O=C(C[n+]1c2n(c3ccccc31)C[C@@H](O)CS2)N1CCCCC1 4905246 RJHXVKURYGUYOO-CYBMUJFWSA-N 332.449 1.408 30 40 EDEB Cc1ccc(CC(=O)N2CCN(CC(=O)N(C)CCC#N)CC2)cc1 58378288 ALHQLUJJWJEPED-UHFFFAOYSA-N 342.443 1.054 30 40 EDEB CCn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C 3903411 RHCSLLPZTATMOS-CAOOACKPSA-N 346.778 1.543 30 40 EDEB C[C@@]1(C2CC2)NC(=O)N(C[C@@H](O)COc2ccc(CC#N)cc2)C1=O 24089654 HKQQVDKEBWEWPY-KDOFPFPSSA-N 343.383 1.213 30 40 EDEB COc1cc(C)nc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1 69630221 NQCMONAKUOAJPT-UHFFFAOYSA-N 337.383 1.628 30 40 EDEB CN1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 9577518 BFQFEVDGYKBYDD-WDHIUNPCSA-N 330.475 1.684 30 40 EDEB CN1C(=O)NCC12CCN(C(=O)c1cc(C#N)ccc1Cl)CC2 576221406 GUXCWSLBJJCDTA-UHFFFAOYSA-N 332.791 1.841 30 40 EDEB C#CCNC(=O)CCNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C 95952886 GRZBDTKOIVFZJN-ZDUSSCGKSA-N 337.420 1.032 30 40 EDEB N#Cc1ccc(CN2CCC[C@@H](NS(=O)(=O)C3CC3)C2)c(F)c1 1889125200 SMOAAWXQPRNTIR-CQSZACIVSA-N 337.420 1.744 30 40 EDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)[C@@H]1C=C[C@@H]2C12CC2 100059919 JFKLJLWZHHMEHP-XAMYGBNZSA-N 327.296 1.719 30 40 EDEB C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCCC[C@@H]1C 60366838 XKFJRQYUDAENCN-STQMWFEESA-N 335.429 1.626 30 40 EDEB N#CCCOC[C@H](OCCC#N)[C@H](COCCC#N)OCCC#N 4962506 GUAIUFBBKHQIMJ-HOTGVXAUSA-N 334.376 1.445 30 40 EDEB Cc1cc(C(=O)[C@H](C#N)C(=O)NC2CC2)ccc1N1CCNC1=O 103764300 KHIJXFXNVOOVEK-ZDUSSCGKSA-N 326.356 1.126 30 40 EDEB C=CCC(CC=C)C(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1 97137130 BRRSWRZLCWVZHF-UHFFFAOYSA-N 340.489 1.476 30 40 EDEB COC(=O)c1cccc(S(=O)(=O)/N=C(\O)C2CCOCC2)c1 58188270 IBFUFCWGNQBDQW-UHFFFAOYSA-N 327.358 1.545 30 40 EDEB N#Cc1ccccc1NC(=O)CCN1CCC[C@H](N2CCNC2=O)C1 69703734 JXRKMDYTXXYQSN-HNNXBMFYSA-N 341.415 1.376 30 40 EDEB CN(C)c1cc(/C(N)=N/OCC(=O)NCCc2cccs2)ccn1 69845301 ZRCSZYHJWNNIRN-UHFFFAOYSA-N 347.444 1.205 30 40 EDEB N#CCCN(Cc1cccnc1)C(=O)c1cccc(-n2cnnn2)c1 63485156 JPJANGMPJUHARJ-UHFFFAOYSA-N 333.355 1.613 30 40 EDEB COc1ccc(OC)c([C@H]2CCCN2C(=O)Cn2cnc(C#N)n2)c1 14144166 LGDZXIJMSVLQBW-CQSZACIVSA-N 341.371 1.531 30 40 EDEB CN1C[C@@H](NC(=O)c2ccc(COc3ccccc3C#N)o2)CC1=O 69488495 PUPKHJTYPWIZDJ-ZDUSSCGKSA-N 339.351 1.691 30 40 EDEB Cc1cc(NC(=O)[C@H](C)N2CCN(c3cc(C#N)ccn3)CC2)no1 96305369 HOTXRKYUISUPOQ-ZDUSSCGKSA-N 340.387 1.399 30 40 EDEB C#CCNC(=O)[C@H](C)N[C@@H](C)c1ccc(S(C)(=O)=O)c(F)c1 97033534 UXCWCBWWSHDQJA-QWRGUYRKSA-N 326.393 1.018 30 40 EDEB CCN(Cc1ccc(C#N)cc1F)C(=O)CN1CCN(C)C[C@@H]1C 89969261 MUUSZVIVZUXUFN-AWEZNQCLSA-N 332.423 1.682 30 40 EDEB CCOC[C@@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc2c(c1)OCO2 218142550 LVNJWAGQZVLMSW-HRCADAONSA-N 337.397 1.862 30 40 EDEB Cn1cc(C#N)cc1C(=O)NC1CCN(C(=O)NC(C)(C)C)CC1 96494445 GHYFOWZOAWEKHJ-UHFFFAOYSA-N 331.420 1.599 30 40 EDEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2)[C@@H]1C[C@@H]31 1529454324 XZTPSTLCOMDHLZ-GFKKBNKHSA-N 336.347 1.802 30 40 EDEB Cc1ccc(S(=O)(=O)N2C[C@](C#N)(CO)N[C@H]3CCCC[C@H]32)cc1 1772820912 JHWBFOQRAGOJTQ-GVDBMIGSSA-N 349.456 1.155 30 40 EDEB N#Cc1ccc(N2C[C@@H]3CN(C(=O)c4ccncc4F)C[C@H]3C2)nc1 1889122670 GJCJXFDYXGSEIR-ZIAGYGMSSA-N 337.358 1.696 30 40 EDEB COCCN1CCCC2(CCN(C(=O)C3(C#N)CCCC3)CC2)C1=O 1565547169 OHRYDNFQVBIMJS-UHFFFAOYSA-N 347.459 1.948 30 40 EDEB N#Cc1c(Cl)nsc1N1CCC[C@H](C(=O)N2CCOCC2)C1 51622482 KZRMFFMGBYWFKN-JTQLQIEISA-N 340.836 1.743 30 40 EDEB C#CCN1CCN(C(=O)C(=O)c2ccc(Br)cc2)CC1 79310628 GAOLUZRUJZNERI-UHFFFAOYSA-N 335.201 1.409 30 40 EDEB Cc1nc2ccc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)cc2s1 12564610 RYDMQCLKSFREGF-UHFFFAOYSA-N 327.369 1.617 30 40 EDEB COCCN1CCN(CC(=O)Nc2oc(C)c(C)c2C#N)C[C@@H]1C 106906997 UJGGDAKCYNNQHG-LBPRGKRZSA-N 334.420 1.359 30 40 EDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 44891355 LSQKLONSLXJKMU-GFCCVEGCSA-N 347.396 1.510 30 40 EDEB Cc1noc(C)c1CCC(=O)N1CCN(c2cc(C#N)ccn2)CC1 29207949 HLSBNERSYGJTEC-UHFFFAOYSA-N 339.399 1.840 30 40 EDEB CCNC(=O)CN1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1 69895555 FNSZJABKKCOEEN-UHFFFAOYSA-N 340.349 1.835 30 40 EDEB O=C1CCCC2=C1[C@@H](c1cccc(O)c1)c1c([nH]c(=O)[nH]c1=O)N2 18199412 WPAOPBRPAVSBNA-GFCCVEGCSA-N 325.324 1.333 30 40 EDEB CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 5205282 HDNFJRNFMRLJAU-SAFUZZNQSA-N 338.454 1.944 30 40 EDEB N#Cc1ccc(NC[C@H]2CCN([C@H](C(N)=O)c3ccccc3)C2)nc1 65474200 WOPQUJYETFLUSF-QAPCUYQASA-N 335.411 1.914 30 40 EDEB CCOc1ccc(S(=O)(=O)NN=C2CCN(C(C)=O)CC2)cc1 4863588 KWPJBAGCKPCOCP-UHFFFAOYSA-N 339.417 1.362 30 40 EDEB COC(=O)CN(CC#N)C(=O)c1ccc(C)c(Br)c1 96446336 ZOEYXNMIQVIZHY-UHFFFAOYSA-N 325.162 1.896 30 40 EDEB C=CCNC(=O)NC(=O)CN(C)[C@H](C)c1ccc(-n2cncn2)cc1 17305996 TWAIEBSANGXOKD-CYBMUJFWSA-N 342.403 1.272 30 40 EDEB N#CCOc1ccccc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 409088216 WEXFRGIUGUSQRR-FMZHEJBISA-N 347.374 1.976 30 40 EDEB C#CCCCNC(=O)N1CCOC[C@H]1c1ncnn1-c1ccccc1 252483538 FEESOIOKDNBQRE-INIZCTEOSA-N 339.399 1.764 30 40 EDEB Cc1noc(C)c1C(=O)N1CC[C@H]2CN(c3ccc(C#N)cn3)C[C@H]21 1040520053 DVOKRRCOTCDYLV-LSDHHAIUSA-N 337.383 1.909 30 40 EDEB NC(=S)N/N=C/c1coc2cc(Br)ccc2c1=O 13687807 CALQRYXLEKULSN-LNKIKWGQSA-N 326.175 1.723 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCCN(C[C@@H]3CCCO3)CC2)c1 40527715 FPJPTPVVKZJMQC-INIZCTEOSA-N 349.456 1.434 30 40 EDEB CC(=O)NCc1ccc(C(=O)CSc2ncc(C#N)c(N)n2)s1 23106176 CELYDSSAKVUIDR-UHFFFAOYSA-N 347.425 1.603 30 40 EDEB N[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccsc2/C(=N/O)[C@@H]1O 104315570 WPZDPSRIOXTUPX-UWWGVUOFSA-N 331.397 1.028 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(Cc2cc(C(C)=O)ccc2OC)c1 25963004 SHJUXPDQMFQISP-UHFFFAOYSA-N 340.335 1.766 30 40 EDEB Cn1c(N)c(N2CCCCC2)c(=O)n(Cc2ccc(C#N)cc2)c1=O 12752726 JQCPLIRHBAWAIG-UHFFFAOYSA-N 339.399 1.039 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cnccn1 5517717 OHQLAJLGAIOANE-UHFFFAOYSA-N 327.256 1.052 30 40 EDEB COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-] 20233508 JWEMOFRECBCJQE-XNTDXEJSSA-N 335.341 1.916 30 40 EDEB 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CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 5488735 BWVZMJNUGVSKPH-UTBUBNTNSA-N 344.845 1.961 30 40 EDEB CC(C)[C@H](C#N)NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 69737629 VTWNKXNDLHIKOJ-KBXCAEBGSA-N 340.383 1.044 30 40 EDEB C/N=C(\NCc1ncccc1C)NC[C@@H]1CN(CC(C)C)CCO1 95963986 YCUKEGCPEPOXMQ-MRXNPFEDSA-N 333.480 1.412 30 40 EDEB N#Cc1ccc(C(F)(F)F)c(NC[C@H](O)CN2CCOCC2)c1 120723380 UKLMBBIIUYADSC-LBPRGKRZSA-N 329.322 1.682 30 40 EDEB CCn1nccc1CCN1C[C@@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12 252494167 NMTLMHWKSLZEJV-AUUYWEPGSA-N 335.411 1.791 30 40 EDEB C=CCNC(=O)CN1CCN(C(=O)Nc2ccc3c(c2)CCC3)CC1 71911719 PEGHOWDIBOOVQN-UHFFFAOYSA-N 342.443 1.627 30 40 EDEB C=CCNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3 13690848 USVJFYXROKGQRF-UHFFFAOYSA-N 327.384 1.804 30 40 EDEB C=CCN1CC[C@]2(CN(C(=O)c3cc(F)ncc3F)C[C@H]2C)C1=O 1614933386 DHVXEZVQLLGNOT-PIGZYNQJSA-N 335.354 1.856 30 40 EDEB CCOC(=O)C1=C(C)NC(=O)[C@H](C#N)[C@@H]1c1ccc([N+](=O)[O-])cc1 100699555 RGRDVGBNPGHMNU-OCCSQVGLSA-N 329.312 1.785 30 40 EDEB 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C/N=C(/NCCS(C)(=O)=O)NCC1(c2ccccc2)CCCC1 79349426 DCFVJYTYZLNCLE-UHFFFAOYSA-N 337.489 1.708 30 40 EDEB COc1ccc([C@@H]2[C@H](C/N=C(/N)N3CCOCC3)CCCN2C)cc1 195535134 MFKJIBBTHLQIOJ-FUHWJXTLSA-N 346.475 1.725 30 40 EDEB CC(C)(C)NC(=O)CN1CCC(CNc2ccc(C#N)nc2)CC1 195536000 ZLKYHDAOSMMEER-UHFFFAOYSA-N 329.448 1.992 30 40 EDEB C=CCNC(=O)Cn1nc(-c2ccc(OC)cc2)c(OC)cc1=O 96183168 HEWUFIYMNHGDES-UHFFFAOYSA-N 329.356 1.230 30 40 EDEB CCN1CCN(c2nn(-c3cccc([N+](=O)[O-])c3)nc2C#N)CC1 256048460 TWBDOOXSBQUSOC-UHFFFAOYSA-N 327.348 1.189 30 40 EDEB CC1(C)[C@@H](NC(=O)COc2ccccc2C#N)C[C@H]1N1CCOCC1 603109414 AMYMPZXEJQBSHX-DLBZAZTESA-N 343.427 1.553 30 40 EDEB COc1cc(/C=N\Nc2nc(=O)cn[nH]2)cc(Br)c1O 31843531 REQCMOSHCINZKX-PQMHYQBVSA-N 340.137 1.088 30 40 EDEB N#Cc1cc(N2CCN(c3nccc(N4CCCC4)n3)CC2)ccn1 2086884391 KPDUQEYWFPXFCR-UHFFFAOYSA-N 335.415 1.670 30 40 EDEB Cn1cc(/C(N)=N/OCC(=O)NC23CC4CC(CC(C4)C2)C3)cn1 40554253 ITDKBYJRZGUZCI-UHFFFAOYSA-N 331.420 1.142 30 40 EDEB Cc1cc(C)n(CC(=O)Nc2ccccc2[N+](=O)[O-])c(=O)c1C#N 409411574 JNOZPFLBVFEHGS-UHFFFAOYSA-N 326.312 1.884 30 40 EDEB CC(C)[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccc2c(c1)OCCO2 14144172 SFIJMUPEQZNYEK-QGZVFWFLSA-N 341.371 1.434 30 40 EDEB COc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O 409347120 MEXDFBHHXDIXEL-UHFFFAOYSA-N 340.295 1.901 30 40 EDEB CC(C)(C)[C@H](C#N)NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 75094357 KEGFNXSKDBRHMI-SCLBCKFNSA-N 342.399 1.508 30 40 EDEB COc1ccc([C@@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c(OC)c1 55227814 BILQSVHAMRILFW-FVQBIDKESA-N 342.355 1.138 30 40 EDEB Cc1csc(=O)n1CCC(=O)OCC(=O)N[C@](C)(C#N)C(C)C 7736946 GISVSVCTGFSJMY-OAHLLOKOSA-N 339.417 1.206 30 40 EDEB C=CCN1CCN(C)C2(CCN(C(=O)c3ccncc3)CC2)C1=O 96050065 GKVFLXRPZGFJFG-UHFFFAOYSA-N 328.416 1.016 30 40 EDEB CC1(C)C[C@@]1(C#N)NC(=O)c1cnc2c(c1)c(O)nc(=O)n2C1CC1 589981334 HZIJVWUVKDGJGZ-KRWDZBQOSA-N 339.355 1.254 30 40 EDEB Cc1ccc(S(=O)(=O)N/N=C2/C(=O)N(C)c3ccccc32)cc1 5730536 ANCWMRRQGZQMQH-BMRADRMJSA-N 329.381 1.654 30 40 EDEB Cc1nnc2c(N3CC[C@@H]4CN(c5ccc(C#N)cn5)C[C@@H]43)nccn12 1889148995 RLDJPTSKKKYGJA-CABCVRRESA-N 346.398 1.415 30 40 EDEB Cn1cc([C@@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)cn1 613971965 OWPRBLCSAQNUHF-CQSZACIVSA-N 330.413 1.860 30 40 EDEB Cc1cnn(-c2cccc(N3CCN(c4nccnc4C#N)CC3)n2)c1 2298053045 WODHXAUPUMDGIH-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB CC1CCN(S(=O)(=O)c2ccc(NN=C(C#N)C#N)cc2)CC1 358142 SLUANMNWRBTJSU-UHFFFAOYSA-N 331.401 1.922 30 40 EDEB aggregator CC(=O)/N=c1/c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CC(C)C 102277825 ACDKXKHEWFJUSB-FXBPSFAMSA-N 349.394 1.933 30 40 EDEB CCOC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccc(C#N)cc2)C1 3219316 KJBYXPQNLIEIBL-HNNXBMFYSA-N 344.367 1.517 30 40 EDEB C=CCO[C@@H](C)C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 58405151 HOUIBAGRWVCYLM-HNNXBMFYSA-N 330.428 1.857 30 40 EDEB C#CCNC(=O)[C@H](C)N1CCN(C(=O)c2cc(CC)c(C)s2)CC1 69349763 CVFQSYJNYVJIFY-ZDUSSCGKSA-N 347.484 1.515 30 40 EDEB C[C@@H](CN1CCOCC1)N1CCN([C@@H](C#N)c2ccccc2)CC1 91514480 MPNUKQJINVKMLY-HKUYNNGSSA-N 328.460 1.590 30 40 EDEB C#CCNC(=O)C(C)(C)S(=O)(=O)c1ccc(Br)cc1 69514895 FHOQSXWSSQFFTK-UHFFFAOYSA-N 344.230 1.751 30 40 EDEB CCOC(=O)C1=NN(c2ccccc2)[C@H](/C(O)=N/c2ncn[nH]2)C1 71799474 WPOUTSSXBXBJDZ-LBPRGKRZSA-N 328.332 1.591 30 40 EDEB N#Cc1c2n(c(=O)n(Cc3csc([C@H]4CCCO4)n3)c1=O)CCC2 95442151 SLYPLSXCOYMSSS-CYBMUJFWSA-N 344.396 1.184 30 40 EDEB Cc1cccc(N2CCN(CCC/N=C(\N)N(C)C3CC3)CC2)c1 195559310 VTJRCCQOFHDIOT-UHFFFAOYSA-N 329.492 1.916 30 40 EDEB CCn1cnc2c(N3CCN(c4ccc(C#N)cn4)CC3)ncnc21 299623000 OZOGXBOTHJHRFT-UHFFFAOYSA-N 334.387 1.439 30 40 EDEB CCOC(=O)C(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C#N 5007085 BXMOFRKVZCTQER-UHFFFAOYSA-N 337.401 1.912 30 40 EDEB N#Cc1cccnc1N1CCO[C@@H](C(=O)N2CCC(F)(F)CC2)C1 2087126103 LFBCBNHKBKDVBB-CYBMUJFWSA-N 336.342 1.416 30 40 EDEB CC[C@](C)(CNS(=O)(=O)c1cccc(C#N)c1)N1CCOCC1 30425468 VDHIZWHFOKQLCV-MRXNPFEDSA-N 337.445 1.337 30 40 EDEB N#Cc1ccc(NC[C@H]([C@H]2CCOC2)N2CCOCC2)c([N+](=O)[O-])c1 24204356 MJNIWJYRYCAAQH-WMLDXEAASA-N 346.387 1.616 30 40 EDEB CC(=O)c1c(C)[nH]c(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1C 12816523 MRTBZMHJUZHXHF-UHFFFAOYSA-N 326.356 1.762 30 40 EDEB C[C@](C#N)(NC(=O)Cn1cc(Br)c([N+](=O)[O-])n1)C1CC1 48628827 LKNQKJJCYPJVAR-LLVKDONJSA-N 342.153 1.362 30 40 EDEB Cc1noc([C@@H]2CCCN(C(=O)C(=O)Nc3ccc(C#N)cc3)C2)n1 65620626 JZXINUDVSOCTCT-CYBMUJFWSA-N 339.355 1.594 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(O)cc1 5754319 WJKFLNBDKRCGGB-UHFFFAOYSA-N 341.279 1.968 30 40 EDEB C#CCN(C(=O)CCc1ccc(C)cc1C)[C@@H]1CCS(=O)(=O)C1 69463119 YAMXSAHKSXBZAP-QGZVFWFLSA-N 333.453 1.885 30 40 EDEB Cc1noc(C)c1CNC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 71826966 UFPQWGGRHXPJFB-UHFFFAOYSA-N 328.372 1.717 30 40 EDEB N#CC1(NC(=O)CN2CC[C@H](CNc3ccccn3)C2)CCCC1 97200566 JSMIOTXCTJHAAV-OAHLLOKOSA-N 327.432 1.768 30 40 EDEB Cc1cc(NC(=O)CN/C=C2/C(=O)Oc3ccccc3C2=O)on1 1547200831 JPYNXHRPCBLDEO-YRNVUSSQSA-N 327.296 1.197 30 40 EDEB N#Cc1ccc(O[C@H]2CCN(C(=O)c3cnc(C4CC4)nc3)C2)nc1 562547573 WYMGNJCWVJMFTC-HNNXBMFYSA-N 335.367 1.914 30 40 EDEB COCC/N=C(/NCCc1ccco1)N1CC[C@@H]2OCCC[C@@H]2C1 97377826 KFMMJBRKJHBVPC-WBVHZDCISA-N 335.448 1.915 30 40 EDEB Nn1cnnc1N/N=C/c1ccccc1I 98086391 INQMMILERZPKKI-LFYBBSHMSA-N 328.117 1.043 30 40 EDEB Cc1cc(N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@H]32)n2ncnc2n1 1889149018 XSLQMCKVOMZEFU-LSDHHAIUSA-N 346.398 1.415 30 40 EDEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC[C@@H](O)c1ccco1 77112443 NUCFHVPPKWFDKK-CYBMUJFWSA-N 347.758 1.983 30 40 EDEB N#C[C@@H](C(=O)CN1CCCCCCC1=O)C(=O)NCc1ccccc1 100828010 ZSZJNYTUODOIBX-INIZCTEOSA-N 341.411 1.804 30 40 EDEB C#CCN1CCC(C(=O)NCc2ccccc2OCCOC)CC1 58290827 FBPVBAOSAYHARB-UHFFFAOYSA-N 330.428 1.673 30 40 EDEB COc1cccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)c1O 27027920 HKJSGPNUMQHQRH-QGMBQPNBSA-N 342.359 1.180 30 40 EDEB N#Cc1ccc(CN2CCN([C@@H](C(N)=O)c3ccccc3)CC2)cc1 29119523 LZNPSBSBKPXXPG-LJQANCHMSA-N 334.423 1.902 30 40 EDEB CC(=O)Nc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1 3535202 FWWCFRKLVWPUJJ-QGZVFWFLSA-N 331.372 1.856 30 40 EDEB C=CCN1C(=O)c2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2C1=O 12912455 ZFAOPYBKLPBXQH-UHFFFAOYSA-N 342.351 1.405 30 40 EDEB Cn1cc(CN2CCCN(C(=O)C3(C#N)CCCCC3)CC2)cn1 69443055 XEBVPPAJNURXOL-UHFFFAOYSA-N 329.448 1.928 30 40 EDEB CC[C@@H](C)Nc1nc2c(C)cccn2c(=O)c1/C=N\NC(N)=S 27986153 IHVNJKRCGNLWHM-VLWLMIQISA-N 332.433 1.380 30 40 EDEB C[C@H]1CN(c2cncc(OCc3ccc(C#N)cc3F)n2)CCN1 2362797669 SDQCJNDJKBIXPB-LBPRGKRZSA-N 327.363 1.864 30 40 EDEB C#CCCCCC(=O)NS(=O)(=O)c1sc(N(C)C)nc1C 585136223 WUFWAYHUFKPIKC-UHFFFAOYSA-N 329.447 1.516 30 40 EDEB C#CC(C)(C)NC[C@H](O)COc1ccc(NC(=O)C(C)C)cc1C#N 33753558 OPEGAEBRVGIBAS-INIZCTEOSA-N 343.427 1.894 30 40 EDEB C=CCc1ccc(OC[C@H](O)CN2C(=O)NC(C)(C)C2=O)c(OC)c1 12807919 PSKMOTPRVNLRSG-CYBMUJFWSA-N 348.399 1.494 30 40 EDEB N#Cc1ccc(NC(=O)NC[C@@]2(N3CCOCC3)CCSC2)cc1 31095241 DQJJMLBNKCNGKW-KRWDZBQOSA-N 346.456 1.888 30 40 EDEB N#CCCn1ncc2c(N3CCN(C4CCCC4)CC3)ncnc21 97199998 NUXCMOUFUAFLJM-UHFFFAOYSA-N 325.420 1.805 30 40 EDEB CC1(C)CC(=O)C=C(N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)C1 6652328 GNBATZXCPVPCRF-HZPDHXFCSA-N 334.372 1.852 30 40 EDEB N#Cc1cc(N)ccc1N1CCC(C(N)=O)(N2CCCCC2)CC1 20135209 JLRVKXKUUQDAES-UHFFFAOYSA-N 327.432 1.451 30 40 EDEB COc1nc(C)cc(C)c1CNC(=O)C(=O)Nc1ccc(C#N)cc1 67599555 PFUQAPIOPUKNDJ-UHFFFAOYSA-N 338.367 1.834 30 40 EDEB Cc1cnc(CN(c2cn[nH]c2)S(=O)(=O)c2cccc(C#N)c2)o1 95402969 NLMIPFMQSKOOBH-UHFFFAOYSA-N 343.368 1.973 30 40 EDEB CCN1CCC[C@H]1CN/C(=N/C)NCc1cccnc1OCCOC 73664955 FVTFHDIXSAQIMK-INIZCTEOSA-N 349.479 1.256 30 40 EDEB N#Cc1ccc(CNC(=O)N2CCC[C@@H]2C(=O)NC2CC2)c(F)c1 95974054 YDBFUAHUCOEUSY-OAHLLOKOSA-N 330.363 1.650 30 40 EDEB CC#CC(=O)N1CC(=O)N(C(C)C)C[C@H](OCc2ccc(F)cc2)C1 14537845 PBJPNFAREFCZJE-QGZVFWFLSA-N 346.402 1.813 30 40 EDEB Cc1ccc(N2CCC[C@](O)(c3cn(C(C)C)nn3)C2)nc1C#N 583616821 KRNLCIWUTHSAGY-QGZVFWFLSA-N 326.404 1.922 30 40 EDEB CC[C@@H](CC#N)NC(=O)CSc1ccc(S(N)(=O)=O)cc1 585135381 GKXOSROAXWAQGA-JTQLQIEISA-N 327.431 1.235 30 40 EDEB C=C[C@@](C)(CCOC)C(=O)NCc1ccc(S(C)(=O)=O)nc1 1616037260 FATZSMSOQBTGNN-HNNXBMFYSA-N 326.418 1.330 30 40 EDEB COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1(C#N)CCCC1 89429310 NZFCDJHZWYMICG-UHFFFAOYSA-N 325.346 1.718 30 40 EDEB C=C(C)CN(CC)C(=O)CN1CCN(C[C@@H](O)C(C)(C)C)CC1 69740249 STNBOHVLSCJIHE-MRXNPFEDSA-N 325.497 1.436 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)c2ccc(Cl)cc2)c1 42726683 CPVWLVZOARANGW-CQSZACIVSA-N 332.743 1.894 30 40 EDEB C=CCn1nc(C(=O)O)c2c1CC[C@H](N(C)Cc1nonc1C)C2 67447305 OMOCFSHTYHWVAZ-NSHDSACASA-N 331.376 1.448 30 40 EDEB C=CCn1c(SCC(=O)N2CCNC2=O)nc2ccccc2c1=O 8282346 MKKRDAGHEJYWBN-UHFFFAOYSA-N 344.396 1.226 30 40 EDEB N#Cc1ccc(OC[C@H](O)CN2CCC(Cn3cccn3)CC2)cc1 69413743 GEVJPFOKOPTCKN-GOSISDBHSA-N 340.427 1.907 30 40 EDEB C#CCN(Cc1csc(-c2ccccn2)n1)[C@H]1CCS(=O)(=O)C1 89261656 DLWBMVCSZMHLOJ-AWEZNQCLSA-N 347.465 1.827 30 40 EDEB C=CCN/C(=N/CC)NCc1ccc(C(=O)N2CCN(C)CC2)cc1 75127806 JHZIGAHYRWMSHA-UHFFFAOYSA-N 343.475 1.315 30 40 EDEB Cc1cc(C)n(CCc2nc3c4ccccc4n(CC#N)c(=O)n3n2)n1 5035637 HXOBRBRGPWXYJQ-UHFFFAOYSA-N 347.382 1.624 30 40 EDEB COCC(=O)NCCNc1nc2cc3c(cc2cc1C#N)OCO3 35311936 URLWNJCLZPWZRQ-UHFFFAOYSA-N 328.328 1.010 30 40 EDEB CC[C@@H](NC(=O)C#Cc1ccccc1)c1cccc(S(N)(=O)=O)c1 190460335 OICFRGVUGFFVAY-QGZVFWFLSA-N 342.420 1.953 30 40 EDEB N#Cc1ccc(CN2CCN(CCOC[C@@H]3CCCO3)CC2)cc1 96421052 LTUBZVVUSZMPHM-IBGZPJMESA-N 329.444 1.871 30 40 EDEB COc1ccc2c(c1)/C(=N\NS(=O)(=O)c1ccccc1)C(=O)N2 6258890 MPWPDSGPBULUJB-UHFFFAOYSA-N 331.353 1.330 30 40 EDEB N#Cc1cnn(CCNC(=O)NCc2ccc(N3CC=CC3)cc2)c1 101239905 IZPFEZAYGWYFIK-UHFFFAOYSA-N 336.399 1.630 30 40 EDEB O=C(NN1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2738593 VGPRURRHRMEASH-UHFFFAOYSA-N 348.165 1.818 30 40 EDEB Cn1ccnc1Sc1ccc(/C=N/NC(N)=S)cc1[N+](=O)[O-] 59488540 SIVNPUJNPZVBQA-VIZOYTHASA-N 336.402 1.647 30 40 EDEB C[C@H]1CCCC[C@@H]1N1CNC(=NS(=O)(=O)c2ccccc2)NC1 22607926 NCFDJMXCMFTTMT-ZFWWWQNUSA-N 336.461 1.720 30 40 EDEB CCN1C(=O)/C(=C/N(C)C)S/C1=N\S(=O)(=O)c1ccccc1 13843623 CJKZMUGMNLRVRH-CWXQJLEJSA-N 339.442 1.730 30 40 EDEB CC(=O)N1N=C(N)/C(=N\Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O 5830596 GMUPOXCZNGEGJR-DJKKODMXSA-N 347.684 1.788 30 40 EDEB Cc1noc(C)c1S(=O)(=O)/N=C(\O)[C@@H](C)OC[C@H]1CCCO1 70004805 FCYATSXWSYLINV-GHMZBOCLSA-N 332.378 1.521 30 40 EDEB COCCN(CC(=O)N/C(O)=N/CC(F)(F)F)Cc1ccccc1 82063056 XIZFPISXYIHOJR-UHFFFAOYSA-N 347.337 1.728 30 40 EDEB N#Cc1ccccc1OCCN1CCc2ccc(S(N)(=O)=O)cc21 71911939 FTXCTUBOMHZQFM-UHFFFAOYSA-N 343.408 1.647 30 40 EDEB CC/N=C(/NCCC1CCN(C(C)=O)CC1)NCc1ccccn1 97021904 JSJRBTUKOPZESD-UHFFFAOYSA-N 331.464 1.785 30 40 EDEB CC/N=C(/NCC(=O)NC(C)C)N(C)Cc1ccc(OC)c(F)c1 95959834 YQOMOGMYYRRSSL-UHFFFAOYSA-N 338.427 1.756 30 40 EDEB CCOC(=O)[C@H]1CCCN(C2=NC(=O)[C@H](C#N)C3(CCCC3)N2)C1 14163101 LFRNRIQXKKCVQD-STQMWFEESA-N 332.404 1.200 30 40 EDEB Cn1c(NCC23CC4CC(CC(C4)C2)C3)c(C#N)c(=O)n(C)c1=O 9746527 FXXNHWOSIGQNFZ-UHFFFAOYSA-N 328.416 1.584 30 40 EDEB Cc1n[nH]c([C@@H]2CN(C(=O)[C@H](C)Oc3ccc(C#N)cc3)CCO2)n1 76045346 JHCVZKSDUJCNRD-NHYWBVRUSA-N 341.371 1.352 30 40 EDEB COc1ccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)c(OC)c1OC 22239257 HXNLQYRNVAVJNR-KEDPEKRHSA-N 346.335 1.941 30 40 EDEB N#C[C@H]1COCCN1C(=O)c1ccc(Br)cc1[N+](=O)[O-] 96462547 HDIUSUGWGZQGRH-VIFPVBQESA-N 340.133 1.722 30 40 EDEB N#C[C@@H](C(=O)CN1CCCCCCC1=O)C(=O)NC1CCCCC1 102765864 LTUTUFXHCNZSEQ-HNNXBMFYSA-N 333.432 1.937 30 40 EDEB O=C1/C(=C\c2cccnc2)N(CCO)S(=O)(=O)c2ccccc21 13690288 RFEDDSPADFCPGS-GXDHUFHOSA-N 330.365 1.302 30 40 EDEB CCN1CCc2c(C#N)c(NCCO)nc(N3CCCCC3)c2C1 13757189 SSVFIMPDWJLPMR-UHFFFAOYSA-N 329.448 1.726 30 40 EDEB C=CCSc1nc2cc(C(=O)OC)ccc2c(=O)n1C[C@@H](C)O 5231220 IXMSWIHUNIRVCA-SNVBAGLBSA-N 334.397 1.842 30 40 EDEB CN(CC(=O)Nc1cc(Cl)ccc1C#N)[C@H]1CCS(=O)(=O)C1 7976201 OUOJQLKVSSJGHA-LBPRGKRZSA-N 341.820 1.269 30 40 EDEB CS[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 97086695 QTYHZKJGYFIUAA-JTQLQIEISA-N 341.458 1.847 30 40 EDEB COc1ccc(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cn1 225487100 CRDTXGBIJSUXEE-CYBMUJFWSA-N 339.355 1.435 30 40 EDEB C=CCN1C(=O)/C(=C/c2cccc(OCC)c2O)C(=O)NC1=S 226222747 MBJPVASILVGGSH-PKNBQFBNSA-N 332.381 1.604 30 40 EDEB C/N=C(/NC[C@H](c1ccc(OC)cc1)N1CCOCC1)N[C@@H]1C[C@H]1C 245289642 DFRVMQCROUISOG-ZTFGCOKTSA-N 346.475 1.642 30 40 EDEB N#C[C@@]1(NC(=O)c2cc(F)cc(N3CCOCC3)c2)CCSC1 597031193 PLHPHROZISJZDI-INIZCTEOSA-N 335.404 1.791 30 40 EDEB CN(C)[C@@H]1CS(=O)(=O)C[C@H]1/N=C/c1ccc(Br)cc1 5674816 IPNKERQOKJIKHS-IDIWCXONSA-N 345.262 1.595 30 40 EDEB N#Cc1ccc(N2CCO[C@H](C(=O)N3CCC(F)(F)CC3)C2)nc1 2086883021 UZSQUDMDRDUCDD-ZDUSSCGKSA-N 336.342 1.416 30 40 EDEB Cc1ccc(N2N=C(C(=O)NCc3ccc(C#N)cc3)NCC2=O)cc1 40516623 ZUXMKCJRQUDJTK-UHFFFAOYSA-N 347.378 1.433 30 40 EDEB CN(C)c1ccc(/C=N/NC(=S)NCCCN2CCOCC2)cc1 25315294 DNXJUCNDPZKPSK-XMHGGMMESA-N 349.504 1.273 30 40 EDEB C=CCNC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 20244542 FRDDKDUZKSCQHF-UHFFFAOYSA-N 325.434 1.218 30 40 EDEB COc1ccccc1C(=O)N[C@H](CCSCC#N)C(=O)OCC#N 12940182 ZIMQLWWRMUBKJA-CYBMUJFWSA-N 347.396 1.507 30 40 EDEB CNC(=O)c1nc[nH]c1N/N=C(C#N)\C(O)=N\c1cccc(C)c1 5885392 ACJFVBGEASSDDS-NHDPSOOVSA-N 325.332 1.657 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)cc1 16736672 JVLDVHBHGDEZSZ-UHFFFAOYSA-N 342.424 1.460 30 40 EDEB CN1CCN(CCCN(C)C(=O)NCc2ccc(C#N)cc2F)CC1 97049316 GZLCYKDXPHENKA-UHFFFAOYSA-N 347.438 1.476 30 40 EDEB C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2ccccc2)C(=O)O)CC1 61717761 XXUHIFBMXWGBTJ-MRXNPFEDSA-N 345.443 1.910 30 40 EDEB N#Cc1cccc(N2CCN(c3cc(N4CCCC4)ncn3)CC2)n1 433757795 KIFRXPOBAMLEJZ-UHFFFAOYSA-N 335.415 1.670 30 40 EDEB N#CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2nncn2c1 49408507 WHNLMSXIGRALDQ-UHFFFAOYSA-N 331.332 1.587 30 40 EDEB N#Cc1ccc(O[C@@H]2CN(C(=O)CC3CC3)Cc3ccnn3C2)nc1 247705989 DTHWHAUBIUWMHZ-MRXNPFEDSA-N 337.383 1.740 30 40 EDEB COC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(SCC#N)nc2c1 12974743 GSTGCUGNKCURNN-VIFPVBQESA-N 333.369 1.180 30 40 EDEB N#Cc1ccc(N2C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)cn1 1889114175 POHOJZHHEJGSKJ-IRXDYDNUSA-N 332.363 1.575 30 40 EDEB N#Cc1nccnc1N1CC(Cn2nc(-c3cccnc3)ccc2=O)C1 585604943 NQXPDFSNNKDBBW-UHFFFAOYSA-N 345.366 1.103 30 40 EDEB N#Cc1ccc(CCC(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1 244975193 IFXVGBOCQYDQKS-UHFFFAOYSA-N 340.383 1.034 30 40 EDEB CCCn1nnnc1CN1CCN(Cc2ccccc2)[C@H](C#N)C1 79311844 XEKNEFLENCBFGA-MRXNPFEDSA-N 325.420 1.293 30 40 EDEB N#Cc1ccccc1NC(=O)C[C@H]1SC(N2CCOCC2)=NC1=O 12409703 JIWINQGDZCCWIW-CYBMUJFWSA-N 344.396 1.217 30 40 EDEB Cc1cc(=O)[nH]c(-c2ccc(NCCNc3ncccc3C#N)nc2)n1 84068188 XCKCZRZJNAKUQA-UHFFFAOYSA-N 347.382 1.931 30 40 EDEB N/C(=N/Cc1ccc(OCC(F)(F)F)nc1)N1CCSCC1 104164340 VHTLCNRQDDYIBU-UHFFFAOYSA-N 334.367 1.886 30 40 EDEB N#Cc1nc(NC(=O)[C@@H]2COc3ccc(Cl)cc3C2)[nH]c1C#N 45579925 GJEWRTNIDSTQPE-VIFPVBQESA-N 327.731 1.996 30 40 EDEB Cc1nc(C(=O)N2CCCN(Cc3nccn3C)CC2)ccc1C#N 69878652 OQUQIPQFCXBCOT-UHFFFAOYSA-N 338.415 1.343 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCCN(Cc2noc(C3CC3)n2)CC1 71871644 MUOFCNNFBPRJNM-CYBMUJFWSA-N 333.436 1.145 30 40 EDEB C=CCN/C(=N\C)N[C@H]1CCN(Cc2cc(OC)cc(OC)c2)C1 97021836 YKRSXZFKJVWEEY-HNNXBMFYSA-N 332.448 1.629 30 40 EDEB COCCn1c(S(=O)(=O)Cc2cccc(C#N)c2)nc(C)c1C 78554133 BOWMHZUUQSJQTR-UHFFFAOYSA-N 333.413 1.992 30 40 EDEB CC(=O)c1c(O)c(C)c(O)c2c1CC1=CC(=O)[C@@H](C(C)=O)C(=O)[C@]12C 584578222 GLBOFXRZEWLFRT-AUUYWEPGSA-N 342.347 1.706 30 40 EDEB COc1ccc(F)cc1C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 31458487 DQFUDCXMTNGKNN-UHFFFAOYSA-N 343.314 1.247 30 40 EDEB Cc1ccnn1CC(=O)NC[C@@H](NC(=O)[C@@H](C)C#N)c1ccccc1 1529974247 KRUAQQWTWZRABT-XJKSGUPXSA-N 339.399 1.325 30 40 EDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)ccc1O 169313386 KHTBMMZXYROMDM-ZDSKCALFSA-N 326.352 1.932 30 40 EDEB C[C@@H](C(=O)N(C)CCC#N)N1CCN([C@H](C#N)c2ccccc2)CC1 78968973 VITSELJSXQNWQI-FUHWJXTLSA-N 339.443 1.629 30 40 EDEB CC[C@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 45031742 SWAVAMGQCNFFJE-AWEZNQCLSA-N 343.431 1.622 30 40 EDEB CNC(=S)N/N=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1 5305623 SLIPQCFJOXIFEW-CAOOACKPSA-N 348.413 1.964 30 40 EDEB O=c1nc(N/N=C/c2ccc(O)cc2O)[nH]nc1Cc1ccccc1 17028763 HIVNMBRRBSFDLD-VCHYOVAHSA-N 337.339 1.613 30 40 EDEB C=CCNC(=O)[C@H](C)N1CCCN(Cc2noc(C3CC3)n2)CC1 71871643 MUOFCNNFBPRJNM-ZDUSSCGKSA-N 333.436 1.145 30 40 EDEB C#CCN1CCC[C@H]1C(=O)Nc1ccc(OCc2nc(C)no2)cc1 72284908 SLFAXCRFMPGLPK-INIZCTEOSA-N 340.383 1.993 30 40 EDEB N#Cc1ccc(N2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)nc1 89800352 VSMDTXGEVVBEQA-UHFFFAOYSA-N 332.367 1.792 30 40 EDEB C=C(C)CN(CC)C(=O)CN1C(=O)c2ccccc2CS1(=O)=O 60278382 YVNOTAWNLLDYOP-UHFFFAOYSA-N 336.413 1.397 30 40 EDEB N#Cc1ccnc(O[C@@H]2CCN(C(=O)c3cc4n(n3)CCCO4)C2)c1 238817249 BTNQJILMFARAQU-CYBMUJFWSA-N 339.355 1.226 30 40 EDEB C#CCCCS(=O)(=O)Nc1ccccc1C(=O)N=S(C)(C)=O 585138410 NKTSXXBHNDFARC-UHFFFAOYSA-N 342.442 1.710 30 40 EDEB C=C1[C@@H](C(=O)NCc2nccs2)[C@@H]1C(=O)NCc1nccs1 585121387 OBAQQZZHYOSNMC-VXGBXAGGSA-N 334.426 1.334 30 40 EDEB C=C(C)CN1CCC(NC(=O)N[C@H]2CCN(CC(F)(F)F)C2)CC1 71879950 IXTMWPKFRAAOKR-AWEZNQCLSA-N 348.413 1.963 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1 71897192 VDYMMKZAFHPEMH-MRXNPFEDSA-N 345.403 1.359 30 40 EDEB Cc1cccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1 92136 HCCITIBPMUACOB-LDADJPATSA-N 343.408 1.772 30 40 EDEB C=C(C)CN1CCN(C(=O)[C@]2(C)CC(=O)N=C3C=C(C)C=CN32)CC1 19461955 KCZFRKSFPJPGRO-IBGZPJMESA-N 342.443 1.570 30 40 EDEB N#Cc1cccc(N2CCN(c3cc(-n4cccn4)ncn3)CC2)n1 1888870085 LLHHWXKSGPCPKF-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB N#Cc1cc(N2CCN(C(=O)c3ccncc3)CC2)ccc1[N+](=O)[O-] 97144375 QOWNAMQLUIBYLB-UHFFFAOYSA-N 337.339 1.824 30 40 EDEB CN1CCCC[C@@H]1CN1CCN(C(=O)c2ccc(C#N)cc2)CC1 71885856 CWCPGTRQSGMTIJ-GOSISDBHSA-N 326.444 1.800 30 40 EDEB CN(CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C)c1ccc(C#N)cn1 106779197 YTCGUDZSANNDCX-JKSUJKDBSA-N 327.432 1.475 30 40 EDEB CN(C)c1ccc(/C=N\c2ccc(S(=O)(=O)N=C(N)N)cc2)cc1 13739155 YDXLFHVMBVYNIR-ODLFYWEKSA-N 345.428 1.465 30 40 EDEB COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2cccnc2)C1=O 408527520 OMKXQJGIIIXOII-GFCCVEGCSA-N 338.323 1.692 30 40 EDEB CN(CC(=O)Nc1ccc(F)cc1)CC(=O)N[C@@](C)(C#N)C1CC1 6588037 NUQMENAANUUAGI-KRWDZBQOSA-N 332.379 1.504 30 40 EDEB N#CCc1cccc(C(=O)NS(=O)(=O)N2CCc3ccccc32)c1 69777814 SFCSAMYCZMLHEC-UHFFFAOYSA-N 341.392 1.790 30 40 EDEB C=CCNC(=O)COC(=O)[C@@H](C)N1CCN(c2ccc(F)cc2)CC1 69967982 AFHLBHIUSGQIHP-CQSZACIVSA-N 349.406 1.182 30 40 EDEB C#CCn1cc(CN(C)S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cn1 95433870 QOJRCWYLQYROIB-UHFFFAOYSA-N 348.384 1.386 30 40 EDEB Cc1nnc(N/N=C/c2c(Cl)ccc([N+](=O)[O-])c2Cl)n1N 408730298 FNHAALRKUUHGTR-LNKIKWGQSA-N 330.135 1.961 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NC[C@@]1(O)CCCc2occc21 1565523077 GBSQBJZRXWDGBL-SFHVURJKSA-N 339.351 1.430 30 40 EDEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCCOCC 217438668 VPYWCWWKQGQNQB-UHFFFAOYSA-N 342.417 1.688 30 40 EDEB N#C[C@H](C(=O)c1cc(C(N)=O)n(-c2ccccc2)n1)c1ccccn1 76016904 QSMOFEXWVABEER-ZDUSSCGKSA-N 331.335 1.856 30 40 EDEB Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)Nc2ccn(C)n2)n1 204066877 PYLYNLBYXADNMZ-UHFFFAOYSA-N 342.208 1.675 30 40 EDEB C=CCN1CCO[C@H]2CN(C(=O)c3cc(C4CC4)on3)CC[C@@H]2C1 1565548499 DGLJBMWGJVBFHW-PBHICJAKSA-N 331.416 1.901 30 40 EDEB C=CCN1C(=O)[C@@H]2[C@@H](C(C)=O)N3c4ccc(C)cc4C=C[C@@H]3[C@@H]2C1=O 248379384 MRCAHFUVKMSZEB-VSZNYVQBSA-N 336.391 1.955 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1 101215801 OCCIZGSXVVFGIA-LLVKDONJSA-N 336.273 1.960 30 40 EDEB N#Cc1cccnc1N1CCN(Cc2nnc3n2CCCCC3)CC1 32888324 SCJLTNYQPRXBQO-UHFFFAOYSA-N 337.431 1.593 30 40 EDEB Cn1[nH]c(-c2ccc(Cl)cc2)c/c1=N\C(=O)Cn1cnc(C#N)n1 102682510 XOERESFGXQDKAC-XMHGGMMESA-N 341.762 1.264 30 40 EDEB CCNS(=O)(=O)c1ccc(/C=C/C(=O)N(C)C[C@@H](C)C#N)cc1 58292853 FESRJXFFRVILFO-RSPDNQDQSA-N 335.429 1.616 30 40 EDEB CCOc1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1 3277488 NBBUFDYODGBQRV-NTEUORMPSA-N 339.329 1.899 30 40 EDEB N#Cc1ccccc1COC(=O)Cn1nnc(COc2ccccc2)n1 10918006 GWGVYPBRHBHWTM-UHFFFAOYSA-N 349.350 1.867 30 40 EDEB COc1cc2ncn(CCCC(=O)OCC#N)c(=O)c2cc1OC 12705127 AZEYLBBPTGOGMJ-UHFFFAOYSA-N 331.328 1.261 30 40 EDEB N#Cc1ccc(NC(=O)COC(=O)[C@H]2COc3ccccc3O2)cc1 3497915 GRWZDZJLDPWECK-MRXNPFEDSA-N 338.319 1.880 30 40 EDEB COc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1OC 5164699 RSOUAGSBEXGZAD-UHFFFAOYSA-N 328.372 1.982 30 40 EDEB CN(CCC#N)C(=O)CN1CCC(C(=O)NC2CCCCC2)CC1 65964839 BPQZOTBEKSGXSR-UHFFFAOYSA-N 334.464 1.519 30 40 EDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 6849729 LUUWYZOPNTXYDD-JJLJGCLUSA-N 338.454 1.694 30 40 EDEB C=CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1 3906614 LGEAEIRJFLAWFL-UHFFFAOYSA-N 349.390 1.848 30 40 EDEB C=CCc1cc(C(=O)N[C@@H](C)CN2CCOCC2)cc(OC)c1OC 32931050 CQIIQMNSPYOQQL-AWEZNQCLSA-N 348.443 1.883 30 40 EDEB CC(=O)Nc1nc(O)c(CCC=O)c(-c2ccc([N+](=O)[O-])cc2)n1 8617586 FKQZAGAYMNOBBI-UHFFFAOYSA-N 330.300 1.847 30 40 EDEB C/C(=N\NC(=S)NC[C@@H]1CCCO1)[C@@H]1Cc2ccccc2C(=O)O1 54279964 KEGYLVPUWMLLKE-CJINARDKSA-N 347.440 1.787 30 40 EDEB Cc1cc(C(=O)OCC#N)c(C)n1Cc1ccc(S(N)(=O)=O)cc1 12695259 SUEYVODPKPNBLQ-UHFFFAOYSA-N 347.396 1.481 30 40 EDEB CC[C@H](C)Nc1nc2c(C)cccn2c(=O)c1/C=N\NC(N)=S 27986159 IHVNJKRCGNLWHM-QBHXNYKNSA-N 332.433 1.380 30 40 EDEB CC(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1 36389617 PBJGRXCYADJFBI-UHFFFAOYSA-N 332.429 1.211 30 40 EDEB N#CC1(NC(=O)CNc2ccc(-n3cnnn3)cc2)CCCCC1 29398572 KJZBMHFUDQTKFS-UHFFFAOYSA-N 325.376 1.417 30 40 EDEB N#Cc1ccc(OC[C@H](O)CN2CCN(c3nccs3)CC2)cc1 29440719 RNPBNWAJUWPLQU-OAHLLOKOSA-N 344.440 1.577 30 40 EDEB Cc1cc(CN2CCN(CC(=O)NC3(C#N)CCCCC3)CC2)no1 39519831 OIZQZLDMWACBLV-UHFFFAOYSA-N 345.447 1.443 30 40 EDEB N#CCSc1nnc2c(S(=O)(=O)N3CCCCC3)cccn12 67246204 RYVXZLULXWYXQY-UHFFFAOYSA-N 337.430 1.520 30 40 EDEB Cc1ccc(CNC(=O)CO/N=C(/N)CN2CCOC(C)(C)C2)cc1 69897814 WGSHJPDDWIAZSF-UHFFFAOYSA-N 348.447 1.011 30 40 EDEB CC(=O)N1CCC[C@@H]1[C@H]1CCCN1CC(=O)N[C@@](C)(C#N)C1CC1 69902273 NCIUHXBFARGUSH-NUJGCVRESA-N 332.448 1.270 30 40 EDEB Cn1cccc1/C=N/n1c(O)nc2c([nH]c3ccc(F)cc32)c1=O 8770085 VOPXRKBFTSRJIH-QGMBQPNBSA-N 325.303 1.943 30 40 EDEB C#CCN1CCC(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCSC2)CC1 72277305 MRBLIGGUYXVHKW-IAGOWNOFSA-N 336.501 1.845 30 40 EDEB CC(=O)N(Cc1noc(C)n1)[C@H]1CCN(Cc2ccc(C#N)cc2)C1 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583651011 FGEIUMZRKQDBOK-NEPJUHHUSA-N 334.322 1.178 30 40 EDEB Cc1nn(C)c(F)c1/C=N/Nc1nccc(-c2cnn(C)c2C)n1 252479829 BNKRTQCBQQBPTF-CNHKJKLMSA-N 328.355 1.813 30 40 EDEB COc1ccnc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)n1 299058299 KOHSOYKNNNOHMD-UHFFFAOYSA-N 336.399 1.567 30 40 EDEB C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5 391802 UZHSEJADLWPNLE-PIKADFDJSA-N 327.380 1.301 30 40 EDEB Cc1ncnc(N(C)CC2CCN(c3nccc(C#N)n3)CC2)c1F 1888859218 ARFQLRCHXRTUMQ-UHFFFAOYSA-N 341.394 1.939 30 40 EDEB COCCN1CC[C@@]2(CCCN(C(=O)C3(C#N)CCCC3)CC2)C1=O 1565545990 TULIHPIGKYIOEH-SFHVURJKSA-N 347.459 1.948 30 40 EDEB CCOc1ccc([C@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc1 100157786 PJUKYEKWVRZSLQ-CWRNSKLLSA-N 326.356 1.520 30 40 EDEB N#Cc1nccnc1N1CCC(CNC(=O)Cc2ccsc2)CC1 206604454 NAQDQRZXNWPYMX-UHFFFAOYSA-N 341.440 1.985 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)OCc2c(C)noc2C)c1 31630880 FRKANPAYCHNZGE-UHFFFAOYSA-N 348.380 1.560 30 40 EDEB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)/C(O)=N/c1ncn[nH]1 23142287 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NYFZFNQDWAGBJZ-BMIGLBTASA-N 334.335 1.394 30 40 EDEB CCOC(=O)c1c(C)c2c(n1C)CC/C(=C\N1CCOCC1)C2=O 17005636 JGCDAFFZSYNMJK-ACCUITESSA-N 332.400 1.855 30 40 EDEB NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2)c([N+](=O)[O-])c1 4934339 KTOZXNRZMOVSPW-OVCLIPMQSA-N 336.329 1.394 30 40 EDEB O=C1N=c2c(Cl)cc(Cl)cc2=C1N/N=C/c1ccccc1O 6513740 DZQYOAFZPRHYMC-CNHKJKLMSA-N 334.162 1.591 30 40 EDEB C=CCN1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101225123 ZXJKBXVHMJVDOY-MMEFHMBZSA-N 336.438 1.583 30 40 EDEB Cc1cc(CN2CCN(C(=O)COc3cccc(C#N)c3)CC2)on1 44916289 XYOFQSRJCYBNSR-UHFFFAOYSA-N 340.383 1.578 30 40 EDEB Cc1oc(NC(=O)CN2CCN(c3ccccn3)CC2)c(C#N)c1C 14125010 ZGXNBFYAVOBBBF-UHFFFAOYSA-N 339.399 1.924 30 40 EDEB C=CCN1C(=O)/C(=C/c2cc(OC)c(C)c(OC)c2)C(=O)NC1=S 4723834 WPBGPJUECOWMGO-KPKJPENVSA-N 346.408 1.825 30 40 EDEB O=C1CCC(=O)N(c2ccc(C(=O)NCC#Cc3ccccc3)cc2)N1 67788853 HQMIKBZUDRALOS-UHFFFAOYSA-N 347.374 1.626 30 40 EDEB COCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C#N 7498507 WCVQKVYSGPKWFX-UHFFFAOYSA-N 335.385 1.341 30 40 EDEB CN1/C(=N/C(=O)CC2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 9530726 MTZXNCDDMQRJJJ-LFPJIICWSA-N 330.475 1.684 30 40 EDEB CCN(CC)CC1CCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1 69373519 ASWQXYDRNMYIJD-UHFFFAOYSA-N 343.475 1.970 30 40 EDEB Cn1c(NCCCSc2nccs2)c(C#N)c(=O)n(C)c1=O 69744250 VXRXEYLYNJBQOX-UHFFFAOYSA-N 337.430 1.006 30 40 EDEB CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccc(C)cc2Cl)c1=O 8762433 WBEXDBHGKITNOD-UHFFFAOYSA-N 346.774 1.502 30 40 EDEB CC(C)c1nnc2n1CCN(C[C@@H](O)COc1ccc(C#N)cc1)C2 72253021 LSFSVEBXRBBXCQ-OAHLLOKOSA-N 341.415 1.529 30 40 EDEB CC(C)Cc1cc(C(=O)NCC2CCN(CC#N)CC2)cc(=O)[nH]1 95992090 UPYVIRNHDZSUNP-UHFFFAOYSA-N 330.432 1.539 30 40 EDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(OCCOC)cc1 40116148 CZJIDYRIYBQXQY-UHFFFAOYSA-N 330.406 1.704 30 40 EDEB Cn1nccc1C(=O)N1CC[C@@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 585101596 JMCGYRPXVKSBCR-LJQANCHMSA-N 349.394 1.561 30 40 EDEB CC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NC1CC1 95974949 JOUDZLWGLJZGJT-UHFFFAOYSA-N 327.425 1.588 30 40 EDEB C[C@@H]1/C(=C\c2cn(C)c(=O)n(C)c2=O)C(=O)c2c(O)ccc(F)c21 102763551 ZBEXEWNDFAHWOG-VSBFRKNKSA-N 330.315 1.312 30 40 EDEB CCOC(=O)/C(=N/Nc1ccc2c(c1)OCO2)C(=O)C(F)(F)F 3069812 QHKNTSZAGRDMCX-VCHYOVAHSA-N 332.234 1.878 30 40 EDEB CN(C)C(=O)C[C@]1(O)CCCN(c2c(C#N)cnc3ccccc23)C1 591618363 OKVQBPKJOPTNQZ-LJQANCHMSA-N 338.411 1.916 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N1[C@H]2CC[C@H]1CC(n1ccnn1)C2 618254539 ASTTTYQHQUPQAC-KBPBESRZSA-N 343.412 1.707 30 40 EDEB N#Cc1ccc(OC[C@H](O)CN2CCN(C[C@@H]3CCCO3)CC2)cc1 32768642 HSVDDROCRFSAOM-MJGOQNOKSA-N 345.443 1.095 30 40 EDEB N#Cc1ccccc1CN1CCN(S(=O)(=O)c2cccnc2)CC1 29818359 BDHKPWJDADOBPI-UHFFFAOYSA-N 342.424 1.460 30 40 EDEB C#CCN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)NC)cc1 58197662 GOIAWBJLPXTKMC-UHFFFAOYSA-N 332.381 1.463 30 40 EDEB Cc1nn(CCCN2C(=O)c3ccccc3C2=O)c(=O)c(C#N)c1C 27945071 YDIPJKHOGVLNPP-UHFFFAOYSA-N 336.351 1.418 30 40 EDEB C=CCNC(=O)CN(Cc1ccccc1)[C@@H](C)CN1CCOCC1 65518385 JMEXQAXWSFIVDF-KRWDZBQOSA-N 331.460 1.512 30 40 EDEB CCCS(=O)(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2F)C1 68941545 BQADKKCYZKRKBY-CYBMUJFWSA-N 325.409 1.996 30 40 EDEB C[C@H](C(=O)Nc1ccccc1C#N)N1CCN(CC(C)(C)O)CC1 69663829 ULKRUTQQWGBDOD-CQSZACIVSA-N 330.432 1.274 30 40 EDEB CCOC(=O)c1ccc(NCC(=O)N(CCC#N)CCC#N)cc1 96969610 JXZPDVWDDOZCEP-UHFFFAOYSA-N 328.372 1.931 30 40 EDEB CC(=O)N1CCCN([C@H]2CN(Cc3ccccc3C#N)C[C@@H]2C)CC1 84714480 JSTQYWBKDVOUEQ-JXFKEZNVSA-N 340.471 1.933 30 40 EDEB C[C@@H]1CN([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)C[C@@H](C)S1=O 408353055 XNKXQYINFQLRAW-XJKCOSOUSA-N 331.441 1.505 30 40 EDEB N#Cc1cccc([C@@H]2C[C@@H]2C(=O)OCCn2nc3ccccn3c2=O)c1 75092051 HCNBDYAJPBDCIN-HOTGVXAUSA-N 348.362 1.715 30 40 EDEB CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(F)cc1 218355710 ONONZBFKZXZHQM-KCQAQPDRSA-N 325.361 1.799 30 40 EDEB C=CCN1C(=O)[C@@H](CC(=O)O)S/C1=N/c1ccc(C(=O)O)cc1 61878142 HKHDAAILNKOLII-GTVMRRANSA-N 334.353 1.977 30 40 EDEB N#Cc1cc(Br)ccc1N1CC[C@@](O)(Cn2ccnn2)C1 585788506 FEZISDFUYJGRKS-AWEZNQCLSA-N 348.204 1.554 30 40 EDEB C=CCn1c(-c2cccnc2)nn([C@@H]2CC(=O)[C@H]3OC[C@H]2O3)c1=S 106883739 ZDZVRFMWBQBFKA-KYOSRNDESA-N 344.396 1.917 30 40 EDEB N#Cc1ccc(OC[C@@H](O)CN2CCC(c3cn[nH]c3)CC2)cc1 65590220 WCCWBCIFRYAJMU-KRWDZBQOSA-N 326.400 1.901 30 40 EDEB C=CCNC(=O)CN(Cc1ccccc1)[C@H](C)CN1CCOCC1 65518390 JMEXQAXWSFIVDF-QGZVFWFLSA-N 331.460 1.512 30 40 EDEB C=CCn1c(C)nnc1S[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 6909743 AQAVHZDETRAMLM-SNVBAGLBSA-N 345.428 1.991 30 40 EDEB Cc1nc2n(n1)CCC[C@H]2NS(=O)(=O)Cc1cccc(C#N)c1 97012953 JCIUJVVPCDFPKG-CQSZACIVSA-N 331.401 1.413 30 40 EDEB CCc1cc(NC(=O)C(=O)NCc2ccc(C#N)cc2F)n(C)n1 77759358 YMEUXLFZTPYMRW-UHFFFAOYSA-N 329.335 1.248 30 40 EDEB Cc1cc(C)n(C[C@@H](C)CNc2ccc(S(N)(=O)=O)cc2C#N)n1 96429186 QLKRMEWQEOBIPE-NSHDSACASA-N 347.444 1.767 30 40 EDEB COC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc(C#N)cc1Br 97233195 SQVYDKUFZVDQSB-AAEUAGOBSA-N 339.189 1.429 30 40 EDEB Cc1nc2c(c(N3C[C@H]4CN(c5nccc(C#N)n5)C[C@@H]4C3)n1)CCC2 2086962030 YGGUCJQRNAPMIQ-KBPBESRZSA-N 347.426 1.508 30 40 EDEB CC(C)CCN1CCN(C[C@@H](O)COc2ccc(C#N)cc2)CC1 47869135 JIPUUJKWRHNQOC-GOSISDBHSA-N 331.460 1.962 30 40 EDEB C#CCN1CCC(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)CC1 58420524 BOSNHNVZXLGMIP-CQSZACIVSA-N 348.468 1.613 30 40 EDEB C=CCN(C(=O)c1ccc(N(C)C)c(F)c1)[C@H]1CCS(=O)(=O)C1 65499824 BLCZJAKPSIPDQA-ZDUSSCGKSA-N 340.420 1.707 30 40 EDEB N#Cc1nc(NC(=O)c2ccc(N3CCOCC3)c(F)c2)[nH]c1C#N 69980146 ZPQGQCPHNAQAQU-UHFFFAOYSA-N 340.318 1.381 30 40 EDEB N#CCc1ccc(OCC(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)cc1 72269636 QOEDBHDSEWPHOW-QZTJIDSGSA-N 343.427 1.189 30 40 EDEB C[C@H](O)CN1CCC(CN(C)C(=O)COc2ccccc2C#N)CC1 89895917 VBVVEFLFRPSMHO-HNNXBMFYSA-N 345.443 1.488 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(OC)cc1 218079851 CWEFJLVIPPLUMO-DZKIICNBSA-N 337.397 1.669 30 40 EDEB Cc1ccc([C@@H]2CN(S(=O)(=O)N(C)[C@@H](C)CC#N)CCO2)o1 225753109 QOTSLQLVILTRPI-FZMZJTMJSA-N 327.406 1.440 30 40 EDEB CNS(=O)(=O)[C@H]1CCN(c2ccc(Br)cc2C#N)C1 96501550 SITAZSKNMVMDJO-NSHDSACASA-N 344.234 1.449 30 40 EDEB N#Cc1ccc(N2C[C@H]3CN(c4ncnc5cnccc45)C[C@H]3C2)nc1 1888906752 MJPFVDUKSOMWGV-GASCZTMLSA-N 343.394 1.864 30 40 EDEB COc1ccc(-c2nc(NCc3nncn3C)[nH]c(=O)c2C#N)cc1 40544170 JCZCPMQXJVNUAP-UHFFFAOYSA-N 337.343 1.058 30 40 EDEB C=CC[C@H](NC(C)=O)C(=O)NCCNc1nc2ccccc2s1 52564470 HMZRGWDJTFKEQA-ZDUSSCGKSA-N 332.429 1.905 30 40 EDEB C[C@@H](OC(=O)CN1CSCC1=O)C(=O)Nc1sccc1C#N 21604957 IDBYLOWTZQQFEO-MRVPVSSYSA-N 339.398 1.023 30 40 EDEB CS(=O)(=O)N1CCC[C@@H](C(=O)N(CC#N)Cc2ccccc2)C1 54246130 BNDGZEZVLIEDSO-OAHLLOKOSA-N 335.429 1.210 30 40 EDEB CCOC(=O)[C@H]1CCCN(c2nc(N)c(C#N)c(CC#N)c2C#N)C1 25392888 ZXOHWMBGZKCRIU-NSHDSACASA-N 338.371 1.253 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N(C)CC1CCN(CCO)CC1 69950961 MOFMKNRGUIPERH-QAPCUYQASA-N 338.496 1.065 30 40 EDEB O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(Cl)c(Cl)c1 19321660 SYLMODYATNJWPA-UHFFFAOYSA-N 328.223 1.685 30 40 EDEB Cn1cc([C@@H]2C[C@H]2C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 71841452 VGVVQXWQZGJALN-JKSUJKDBSA-N 336.399 1.139 30 40 EDEB C#CCN(Cc1ccco1)C(=O)c1cc(C(N)=O)n(-c2ccccc2)n1 71894111 UHXVBBZQZNNABX-UHFFFAOYSA-N 348.362 1.840 30 40 EDEB Cc1nsc(N2CCN(CC(=O)N[C@](C)(C#N)C(C)C)CC2)n1 81577190 CIWVFNZBRMKCHS-OAHLLOKOSA-N 336.465 1.023 30 40 EDEB CCOCCN1CCN(CC(=O)NC2(C#N)CCCC2)C[C@@H]1CC 70021831 YSUUQIUZYBLHHS-INIZCTEOSA-N 336.480 1.372 30 40 EDEB COc1ccc(CN2C[C@@H](C(=O)N(C)C3(C#N)CCC3)CC2=O)cc1 69417206 VJUQMRZVRUXKPE-HNNXBMFYSA-N 341.411 1.948 30 40 EDEB N#C[C@@]1(NC(=O)c2cnn(CCN3CCCCC3)c2)CCSC1 95404100 AMRUVPUBZXPUQL-INIZCTEOSA-N 333.461 1.498 30 40 EDEB CNC(=O)NC1CCN(c2ncc(Br)cc2C#N)CC1 579810148 GJVVKKXECSNXML-UHFFFAOYSA-N 338.209 1.614 30 40 EDEB CNC(=O)[C@@H](NC(=O)N1CCc2c(CC#N)cccc2C1)C(C)C 599014160 PTGGYDDBJRXUQX-INIZCTEOSA-N 328.416 1.591 30 40 EDEB COc1cccc2c1[C@H](O)[C@]1(O)C=CC3=C(C(=O)C[C@H](C)C3)[C@@H]1[C@@H]2O 13366609 KCAUKKHESDCTCZ-AOXQZDLESA-N 342.391 1.988 30 40 EDEB biogenic CCCOc1ccc(/C=C/[C@@H]2NC(=O)NC(=O)[C@H]2[N+](=O)[O-])cc1OC 5671974 KFSGWTQZCMSFKO-LNTXQQRLSA-N 349.343 1.351 30 40 EDEB C=CCNC(=O)CCCC(=O)N1CCN(c2ccc(F)cc2)CC1 6295770 LZJVQWXEKCOSPZ-UHFFFAOYSA-N 333.407 1.947 30 40 EDEB N#Cc1cccc(N2CCO[C@H](C(=O)N3CCC(F)(F)CC3)C2)n1 2086882977 JCZNOJCWJSMDNZ-ZDUSSCGKSA-N 336.342 1.416 30 40 EDEB C=CCn1c(SCC(=O)NC(=O)NC)nnc1-c1ccncc1 159686 AMZDMZAIIDWFBT-UHFFFAOYSA-N 332.389 1.074 30 40 EDEB CN(C)CCNc1oc(COc2ccc3c(c2)OCO3)nc1C#N 31815557 JGDHJSXQWQNBMF-UHFFFAOYSA-N 330.344 1.827 30 40 EDEB Cc1n[nH]c([C@@H]2CN(C(=O)[C@@H](C)Oc3ccccc3C#N)CCO2)n1 76045115 XVRHNOSUZZKPPW-ABAIWWIYSA-N 341.371 1.352 30 40 EDEB CC[C@@H](C)Nc1nc2c(C)cccn2c(=O)c1/C=N/NC(N)=S 567540 IHVNJKRCGNLWHM-UWOUAGFBSA-N 332.433 1.380 30 40 EDEB COCc1cc(C)n(CC(=O)Nc2ccc(F)cc2)c(=O)c1C#N 810865 NQKORHLBTBYQNH-UHFFFAOYSA-N 329.331 1.953 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)c1ccco1 106519932 GDODUAGOWIOXPZ-PRXAMGSTSA-N 349.387 1.384 30 40 EDEB N#Cc1cccnc1N1CCCN(C(=O)CCCn2cncn2)CC1 55742141 NUWSOJAUNOJLNZ-UHFFFAOYSA-N 339.403 1.064 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)N2CCCCCCC2)c1 25965013 LZBZTSVKHXCMQW-UHFFFAOYSA-N 331.372 1.299 30 40 EDEB CN(Cc1ccccc1Br)C(=O)CC/N=C(\N)N(C)C 178572193 NFTJXVFFGMQIHK-UHFFFAOYSA-N 341.253 1.674 30 40 EDEB CCCOc1ccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 44976515 YQOCBVWMSLNZFX-UHFFFAOYSA-N 328.372 1.357 30 40 EDEB CCCCCCCn1c(SCCO)nc2c1c(=O)[nH]c(=O)n2C 2239966 QLGMVROVMAWPER-UHFFFAOYSA-N 340.449 1.478 30 40 EDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 101310899 JMKLQBRZYXNQTQ-DDGKQPTKSA-N 335.410 1.202 30 40 EDEB C=C(Br)CNC(=O)[C@H]1CCCN(c2cnccn2)C1 49297744 MBQJPNFZYIVZLE-NSHDSACASA-N 325.210 1.718 30 40 EDEB CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1cccc(F)c1C#N 71893373 TUWOJRAZSUEQLG-CYBMUJFWSA-N 325.365 1.450 30 40 EDEB CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CC(=O)NC1(C#N)CCCC1 69947796 WWEQVPVLSLZAMH-JKSUJKDBSA-N 332.448 1.414 30 40 EDEB N#CCCn1ncc2c(NC[C@H](O)COc3ccccc3)ncnc21 97200138 WMGVJURZHNRNCZ-ZDUSSCGKSA-N 338.371 1.592 30 40 EDEB N#C[C@]1(NC(=O)c2cnn(CCN3CCCCC3)c2)CCSC1 95404101 AMRUVPUBZXPUQL-MRXNPFEDSA-N 333.461 1.498 30 40 EDEB COc1ccc(OC)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408718864 ATZZFHMDBUURQS-KQGAXGGBSA-N 326.352 1.845 30 40 EDEB Cn1ccnc1[C@@H]1CCN(C[C@H](O)COc2ccccc2C#N)C1 528430092 VZJWNTDSKKHYBF-CVEARBPZSA-N 326.400 1.521 30 40 EDEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3C=C[C@@H]4C[C@@H](O)[C@H]2[C@H]34)cc1 43761842 AQQNTIQCLJWVOB-OGFHNBOSSA-N 332.425 1.832 30 40 EDEB CC[C@@H]1CN2CCC[C@@H]2CN1C(=O)C(=O)Nc1cc(C#N)ccc1C 190348881 WMQVBBDIFWZKBD-HZPDHXFCSA-N 340.427 1.890 30 40 EDEB C=CCNC(=O)c1ccc(NC(=O)N2CC[C@@](C)(C(=O)O)C2)cc1 263481895 KZRMVLAGYLTNSF-QGZVFWFLSA-N 331.372 1.931 30 40 EDEB COc1ccc(/C=N/c2nnc[nH]2)cc1Cn1cc([N+](=O)[O-])cn1 206300 NOAJACPGPQXKSB-PJQLUOCWSA-N 327.304 1.717 30 40 EDEB C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2O)C(=O)NC1=S 4603953 ZVJCLOPQIYHOTG-JXMROGBWSA-N 333.325 1.113 30 40 EDEB C=C[C@@H](O)C(=O)N1CCC(Cc2nc(C3(OC)CCCC3)no2)CC1 606444901 DXEGNGJVGZZNFP-CQSZACIVSA-N 349.431 1.813 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)C1=O 440919 OBJZNZZPRJVDBW-POHAHGRESA-N 332.312 1.057 30 40 EDEB COC[C@@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S1 7985444 VSICMYFCDLYQNM-SKDRFNHKSA-N 339.392 1.777 30 40 EDEB C=CCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)NC1=S 12379069 AXKCGRXHQUCETH-RMKNXTFCSA-N 333.325 1.113 30 40 EDEB Cc1oc(NC(=O)[C@@H](C)N2CCN(C(=O)C3CC3)CC2)c(C#N)c1C 24596014 RSYKMDJGNWHLKV-GFCCVEGCSA-N 344.415 1.649 30 40 EDEB C=CCNC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 36386840 JNXWLHPIJXLWDC-UHFFFAOYSA-N 336.823 1.792 30 40 EDEB O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 3803443 ORZXYSPOAVJYRU-HOTGVXAUSA-N 330.384 1.978 30 40 EDEB in-vivo CCc1noc([C@@H](C)N2CCN(c3nnc(C)c(C)c3C#N)CC2)n1 65625368 AOOKZPIWQSHVRR-CYBMUJFWSA-N 341.419 1.794 30 40 EDEB N#CCN1CCC(CNC(=O)c2ccnc(OC3CCC3)c2)CC1 90054599 AYDHMQYYTJFOLO-UHFFFAOYSA-N 328.416 1.978 30 40 EDEB C/N=C(\NCc1ncccc1C)NC[C@@H]1COc2ccccc2O1 95963983 AYBIPJVNNQHWLK-CQSZACIVSA-N 326.400 1.895 30 40 EDEB CCNC(=S)N/N=C\c1ccc(OC)c(OCC(=O)OCC)c1 409215112 WQYLUHPZYCOGAC-MFOYZWKCSA-N 339.417 1.455 30 40 EDEB COCCN1CCC(CNC(=O)[C@@H](C)Oc2cccc(C#N)c2)CC1 89478574 NCNIJZDMEAZZTK-OAHLLOKOSA-N 345.443 1.800 30 40 EDEB N#Cc1ccnc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)n1 1888865789 ZYXZYPQEAHMULB-UHFFFAOYSA-N 347.426 1.831 30 40 EDEB N#Cc1ccc(OC[C@@H](O)CSc2nc3ncccn3n2)cc1 10425542 CAKUBZNWIHXHQK-GFCCVEGCSA-N 327.369 1.528 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@H]1c1ccc2c(c1)OCO2 34873 VLMGQLUIYRCYFD-AWEZNQCLSA-N 333.296 1.174 30 40 EDEB N#CCN(Cc1ccccc1)C(=O)CCn1nnc2ccccc2c1=O 54246208 VUWYVRCJDXYTAG-UHFFFAOYSA-N 347.378 1.734 30 40 EDEB N#CCCN(CCC#N)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1 10647004 DOPGGQVVTWMURF-UHFFFAOYSA-N 330.300 1.408 30 40 EDEB Cc1noc(C)c1CC(=O)N1CCCN(c2ncccc2C#N)CC1 55740822 LPQPZLXFVXVPFR-UHFFFAOYSA-N 339.399 1.840 30 40 EDEB CCc1cc(N2CC[C@@H](CNc3ncccc3C#N)C2)n2ncnc2n1 65475317 NRGKPRGOVTUCGN-ZDUSSCGKSA-N 348.414 1.892 30 40 EDEB N#CCN1CCN(S(=O)(=O)c2cc(Cl)sc2Cl)CC1 65591271 SAFIOTAATDIRPV-UHFFFAOYSA-N 340.257 1.885 30 40 EDEB N#C[C@@]1(N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 218153761 RFRZFSVAYUZOFH-ULQDDVLXSA-N 342.376 1.576 30 40 EDEB COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccnc1 66088188 XXUYUXHIGJMKAG-AWEZNQCLSA-N 328.324 1.899 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)c3ccc4c(c3)CCO4)CC2)c1 45143586 HXZPCADMHYKMAM-UHFFFAOYSA-N 334.379 1.851 30 40 EDEB C=CCN1CCN([C@H](CCCC)c2nnnn2C[C@H]2CCCO2)CC1 19502131 BGICORVRWRUROY-IAGOWNOFSA-N 348.495 1.887 30 40 EDEB Cc1c(Cl)c(C(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)nn1C 575603877 QJWXSTZWYJEGHU-GFCCVEGCSA-N 345.790 1.942 30 40 EDEB CN([C@H]1CCCN(Cc2cccc(C#N)c2)C1)S(=O)(=O)C1CC1 2086889465 FFEPVQGDLGVNET-INIZCTEOSA-N 333.457 1.947 30 40 EDEB COc1ccc(/C=N/N2CCOCC2)cc1Cn1cc([N+](=O)[O-])cn1 477600 BSOBZLXXRLUSJT-RQZCQDPDSA-N 345.359 1.514 30 40 EDEB N#Cc1ccccc1OCC(=O)N[C@@H]1CC(=O)N(Cc2ccccc2)C1 71847705 VGJNCGPGEDDOOY-QGZVFWFLSA-N 349.390 1.854 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C 101313021 HYEOWIXKVZCSTD-LPPHJRPXSA-N 338.454 1.925 30 40 EDEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(OC)c1 104043087 ZLTGJKOTCPOSQJ-UUCRWHCXSA-N 326.352 1.845 30 40 EDEB C[C@H]1CCC[C@H](C)N1C(=O)CN1CCN(c2cc(C#N)ccn2)CC1 29447235 YJIPYZZAOOJCRJ-HOTGVXAUSA-N 341.459 1.865 30 40 EDEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1cccc(Br)c1 13896849 JTQOXDCWSPRSKW-DHDCSXOGSA-N 340.206 1.679 30 40 EDEB C[C@H](NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1)[C@@H]1CCCO1 66240430 CKSXFICTNQIZLB-NHYWBVRUSA-N 325.372 1.623 30 40 EDEB C[C@H]1C[C@@H](OC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)C(=O)O1 84686103 UDNCORODPYMRBZ-TVQRCGJNSA-N 326.312 1.187 30 40 EDEB Cc1ccc(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)c(=O)[nH]1 75122136 HMPFBRNHJGPOHY-UHFFFAOYSA-N 338.411 1.759 30 40 EDEB Cc1nc(C(F)(F)F)c(CN(CC#N)S(=O)(=O)N(C)C)s1 289432422 SBXAFDCVQQWZOL-UHFFFAOYSA-N 342.368 1.602 30 40 EDEB C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(C[C@H](C#N)CCC#N)CC2)C1 66586373 QWAZDGGAKLCXON-FGTMMUONSA-N 345.491 1.742 30 40 EDEB N#C[C@@H](C1CCCCC1)N1CCN(C(=O)Cn2ccccc2=O)CC1 57233133 CQLSQOPTXHHRPB-KRWDZBQOSA-N 342.443 1.465 30 40 EDEB Cc1cc(N2CCC[C@@H](COc3cc(C#N)ccn3)C2)n2ncnc2n1 1776008029 TZZLVAZJDUDREZ-OAHLLOKOSA-N 349.398 1.995 30 40 EDEB CC(C)N(CCS(C)(=O)=O)C[C@@H](O)COc1ccccc1C#N 585117962 JTAAGBBKJAYVEG-OAHLLOKOSA-N 340.445 1.053 30 40 EDEB Cn1cc([C@@H]2OCCC[C@H]2CNc2n[nH]c(C3CC3)c2C#N)cn1 594946739 QNOGKIAPCQWDAS-BLLLJJGKSA-N 326.404 2.472 30 40 EDEB N#Cc1ccc(N2C[C@@H]3CCN(c4ncnc5c4CCC5)[C@@H]3C2)nc1 1889098118 QJIYURKBVUTOQD-WMLDXEAASA-N 332.411 1.947 30 40 EDEB Cc1nnc(NCc2ccc(N3CCNC(=O)C3)cc2)c(C#N)c1C 42110571 NEASWRWPRBAGFC-UHFFFAOYSA-N 336.399 1.513 30 40 EDEB N#Cc1ccccc1N1CCCN(C(=O)CCCn2cncn2)CC1 54794364 ULEMWWGLWGFBCP-UHFFFAOYSA-N 338.415 1.669 30 40 EDEB C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2ccc(F)cc2)c1 58053339 USGCSDOMHFUBQR-UHFFFAOYSA-N 346.383 1.748 30 40 EDEB N#CCn1c(CSc2ncc(C#N)c(N)n2)nc2ccccc2c1=O 19316020 ATUBPMVKOZTFAY-UHFFFAOYSA-N 349.379 1.456 30 40 EDEB CC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)N1CCOCC1 26438668 ZLNAKUGPAZCQJP-OAHLLOKOSA-N 326.404 1.721 30 40 EDEB C[C@H](C1CC1)N(CCC#N)C(=O)CSCC(=O)N1CCOCC1 69383370 XVGISTMHCHOJET-CYBMUJFWSA-N 339.461 1.119 30 40 EDEB Cc1oc(NC(=O)CN2CCN([C@@H](C#N)C(C)C)CC2)c(C#N)c1C 69598609 QTNWVOLEBDAXRB-INIZCTEOSA-N 343.431 1.872 30 40 EDEB N#Cc1cn(Cc2cc(=O)n3ccsc3n2)c2ccccc2c1=O 69655140 ZGBCKLWSEZIGJZ-UHFFFAOYSA-N 334.360 1.991 30 40 EDEB C=CCNC(=O)CN(C)CC(=O)Nc1ccc(Br)cn1 69737620 BMILDYBDHFPZQO-UHFFFAOYSA-N 341.209 1.017 30 40 EDEB Cn1ccnc1CN1CCCN(C(=O)Cc2ccc(C#N)cc2)CC1 69917583 DXYJJJNRAVXXIB-UHFFFAOYSA-N 337.427 1.569 30 40 EDEB CC(=O)NCCN/C(=N\[C@@H](C)[C@H]1CCCO1)NCCCOC(C)C 95397067 UKEUYEPKTIDKTM-GOEBONIOSA-N 342.484 1.040 30 40 EDEB CC(=O)N[C@@]1(c2nc(C)cs2)CCN(c2cnc(C#N)cn2)C1 548006654 PNQPPTOCZBMAMP-HNNXBMFYSA-N 328.401 1.355 30 40 EDEB N#Cc1ncn(CCS(=O)(=O)c2ccc(Br)cc2)n1 14144543 USRIBGCWECCKBP-UHFFFAOYSA-N 341.190 1.386 30 40 EDEB Cc1nn(C)c(C)c1C[C@@H](C)NS(=O)(=O)Cc1cccc(C#N)c1 96428417 UXIQYYDZWFHWGJ-GFCCVEGCSA-N 346.456 1.959 30 40 EDEB CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCC#N 96193698 ZBBIAFFCESEFCV-UHFFFAOYSA-N 343.339 1.421 30 40 EDEB CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)cc1 813470 NCAKKCNSWACNJM-INIZCTEOSA-N 349.383 1.989 30 40 EDEB Cc1nnc(-c2cccc(C#N)c2)n1CC(=O)N1C[C@@H](C)O[C@H](C)C1 96416376 CYEKZUIGMHCNPD-CHWSQXEVSA-N 339.399 1.761 30 40 EDEB N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)[C@@H]2CCOC2)CC1 71834662 WNXBLWNDVJSLRK-GFCCVEGCSA-N 342.355 1.491 30 40 EDEB Cc1nc(/C=C/C(=O)NS(=O)(=O)Cc2ccccc2C#N)cs1 42307166 UXRGWAQYVOBGKZ-VOTSOKGWSA-N 347.421 1.983 30 40 EDEB Cc1cc(C)nc(-n2nc(C)c(C/C(O)=N/c3ncn[nH]3)c2C)n1 26257845 BHESCUGTLWLHSF-UHFFFAOYSA-N 326.364 1.845 30 40 EDEB C=CCNC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 11547708 BEVYZDQGVJNLLO-UHFFFAOYSA-N 343.358 1.959 30 40 EDEB COc1nc(C)nc(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)n1 4108493 OHQPZBALFAOZNX-UHFFFAOYSA-N 337.361 1.212 30 40 EDEB CN(CCC#N)C(=O)CCN1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F 92807232 LQPCUIAPUQFCDL-XJKSGUPXSA-N 337.370 1.835 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCC[C@H]2C)c1 16230380 GSUGAXPYVBOUNB-CZUORRHYSA-N 334.441 1.907 30 40 EDEB CN([C@H]1CCCN(Cc2ccc(F)c(C#N)c2)C1)S(C)(=O)=O 97227780 NHKUYBPPDFBRQO-AWEZNQCLSA-N 325.409 1.553 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cccn1 72274810 XERPUBXOABHFFC-UHFFFAOYSA-N 327.388 1.199 30 40 EDEB C#CC[C@H](NC(=O)c1ccc(SCc2cccnc2)cc1)C(N)=O 89261438 UGKHTDJADWMFND-INIZCTEOSA-N 339.420 1.981 30 40 EDEB COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]2(N)C#N)cc1 218092730 XAPSJRRTJPGKAC-IXDOHACOSA-N 328.393 1.856 30 40 EDEB C=CCN1CC[C@H](N(C)C(=O)N[C@H](C)c2nc(C(C)(C)C)no2)C1=O 252490906 LEOQVLWTUJOUNC-NEPJUHHUSA-N 349.435 1.856 30 40 EDEB CCn1cc(O[C@@H]2CN(CCOc3cccc(C#N)c3)C[C@H]2O)cn1 599502048 QPXYFUQGZLOGLG-QZTJIDSGSA-N 342.399 1.278 30 40 EDEB CN(c1ncc(C#N)cc1Cl)C1CN(c2nccnc2C#N)C1 1776008259 AKSRHVMMIODSGL-UHFFFAOYSA-N 325.763 1.593 30 40 EDEB CN1CC2(C[C@@H]3CC[C@H](C2)N3c2ncc(C#N)cc2Cl)OCC1=O 1888900852 VEURFEMCYPPQRN-MPYYAJLASA-N 346.818 1.965 30 40 EDEB Cc1nc2ccc(N3CCN(c4ccnc(C#N)c4)CC3)nn2c1C 2087000734 QEHVEYWECIFDOF-UHFFFAOYSA-N 333.399 1.939 30 40 EDEB CC1CCN(c2nc3ccccn3c(=O)c2/C=N/NC(N)=S)CC1 5185922 QJIWLGONWOSSHG-VCHYOVAHSA-N 344.444 1.098 30 40 EDEB CC[C@H](C)N(C(=O)Cn1c(=O)c(C#N)cn(CC)c1=O)[C@H](C)CC 21593245 ADKLCFGFJDDETO-BETUJISGSA-N 334.420 1.327 30 40 EDEB N#C[C@@]1(NC(=O)CCN2CCN(c3ccccc3)CC2)CCSC1 78964549 BAEZYPURWBUOBB-SFHVURJKSA-N 344.484 1.714 30 40 EDEB C=CCSCC(=O)Nc1ccc2c(c1)N(S(N)(=O)=O)CC2 58552172 BHZCQQOCBSLMED-UHFFFAOYSA-N 327.431 1.110 30 40 EDEB Cc1nn(C[C@@H](O)COCc2ccccc2F)c(=O)c(C#N)c1C 28915626 BUSDCAKRJHXNNW-CQSZACIVSA-N 331.347 1.449 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)[C@@H](C)c2ccccn2)CC1 96490471 IFVMZVYCVLPPIO-FUHWJXTLSA-N 343.475 1.767 30 40 EDEB CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1 8704990 QXKIPUMROLQXOX-UHFFFAOYSA-N 335.429 1.188 30 40 EDEB CCc1n[nH]c([C@@H]2CN(CCOc3cccc(C#N)c3)CCO2)n1 83830131 GXIDERMLRSMLRY-HNNXBMFYSA-N 327.388 1.691 30 40 EDEB CS[C@@H]1CN(C(=O)COc2ccccc2C#N)C[C@H]1N1CCCC1 95939754 KXIHYPYWUULFJQ-NVXWUHKLSA-N 345.468 1.975 30 40 EDEB CS(=O)(=O)/N=C(\O)[C@@H]1CSCN1C(=O)c1ccc(Cl)cc1 78445749 YNLYRTGDKHJZMA-JTQLQIEISA-N 348.833 1.771 30 40 EDEB COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccccn1 66088191 IUYULLHDCMPTLX-AWEZNQCLSA-N 328.324 1.899 30 40 EDEB C=C(Cl)CS(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1 195578729 UCCZMWBZLGIHBP-UHFFFAOYSA-N 346.811 1.666 30 40 EDEB N=C(O)N1CCC[C@H]1/C(O)=N/[C@@H]1CCCN(c2cccnc2)C1=O 329692832 ATMMKCFUGRAWJC-OLZOCXBDSA-N 331.376 1.491 30 40 EDEB Cn1nnnc1COc1ccc(CC(=O)Nc2cccc(C#N)c2)cc1 96191982 HOKQIRLVDKKTGT-UHFFFAOYSA-N 348.366 1.842 30 40 EDEB CC(C)OCCCN=c1[nH]cc(C#N)c(=NCCCOC(C)C)[nH]1 585092666 ISFFANHEENFDFD-UHFFFAOYSA-N 335.452 1.646 30 40 EDEB C=C1[C@H](C(=O)NCc2nccs2)[C@H]1C(=O)NCc1nccs1 585121385 OBAQQZZHYOSNMC-RYUDHWBXSA-N 334.426 1.334 30 40 EDEB N#Cc1ccc(OC[C@@H](O)Cn2cc(CNC3CCCC3)nn2)cc1 603257905 KZQMJKXAXVPCJS-KRWDZBQOSA-N 341.415 1.622 30 40 EDEB CCC[C@@H](C#N)NC(=O)[C@H](O)C1CCN(C(=O)OC(C)(C)C)CC1 1615586622 QBDJUGUYLMQRTI-UONOGXRCSA-N 339.436 1.803 30 40 EDEB COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC#N 6441225 LZDYNNKQKORHSS-DUXPYHPUSA-N 344.283 1.053 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](Oc3ncccn3)C2)cc1 575612228 JQXGJUXJXHPZDD-CQSZACIVSA-N 344.396 1.580 30 40 EDEB CC1(C)OB(c2cc(C(=O)N3CCOCC3)ccc2F)OC1(C)C 384346360 ZFGWRGILYCBHTC-UHFFFAOYSA-N 335.184 1.597 30 40 EDEB COc1ccc(CCC(=O)[C@H](C#N)C(=O)N2CCCC2)cc1OC 103259672 SJRIFOOCTXCSSW-AWEZNQCLSA-N 330.384 1.968 30 40 EDEB O=S(=O)(O)C1=C/C(=N/Br)C=C/C1=N/Br 104224511 PYUYFOXLBHGONU-FTBRZUGYSA-N 343.984 1.830 30 40 EDEB NC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)C2CCCC2)cc1 62677784 BFXHTXULRKYFJA-UHFFFAOYSA-N 325.390 1.690 30 40 EDEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCCC3)cc2C1=O 3522613 CIAZPOUFYCCBQH-UHFFFAOYSA-N 342.351 1.248 30 40 EDEB CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCCC3)o2)o1 71285553 ZOXOHUANQXMFLP-UHFFFAOYSA-N 336.373 1.657 30 40 EDEB N#Cc1c(SCC(=O)O)nc(N2CCOCC2)c2c1CCCC2 4795859 ICSUJZFLTMWNQZ-UHFFFAOYSA-N 333.413 1.845 30 40 EDEB C#CCN(C(=O)c1ncoc1-c1ccco1)[C@@H]1CCS(=O)(=O)C1 96459101 SGQRTRFFOHYSFE-LLVKDONJSA-N 334.353 1.197 30 40 EDEB C[C@@H](O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C#N)c2)CC1 97145375 ZVLNTDQWUXCSMT-SNVBAGLBSA-N 327.306 1.606 30 40 EDEB C[C@H]1CN(c2cccc(F)c2C#N)CCN1c1ccc2nncn2n1 69616475 RPHAEHVJAREPNN-LBPRGKRZSA-N 337.362 1.850 30 40 EDEB CC#CCn1c(=O)c(Br)cn(Cc2ccccc2)c1=O 95971866 AKEHQBYPNKTWRU-UHFFFAOYSA-N 333.185 1.844 30 40 EDEB CCc1nnc(N/N=C/c2ccc(-c3ccccc3C(=O)O)o2)n1N 408973995 TVFVYQATWFSFFA-GIJQJNRQSA-N 340.343 1.959 30 40 EDEB C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1 20503925 JYXJODRFZNJPKW-GBESFXJTSA-N 325.456 1.692 30 40 EDEB biogenic,in-vitro C#CC[C@H](CC(F)(F)F)NC(=O)CN1C(=O)COc2ccccc21 521394800 SITCBVVAGOVOGV-LLVKDONJSA-N 340.301 1.873 30 40 EDEB COc1ccccc1[C@@H](C)NC(=O)Cn1nc(C)c(C)c(C#N)c1=O 44870423 RETNLQOMFVFVBE-CYBMUJFWSA-N 340.383 1.618 30 40 EDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N(CC(=O)O)C1CCOCC1 583650527 BWUUNIBCCDMHOW-LBPRGKRZSA-N 332.356 1.418 30 40 EDEB COC(=O)c1cc(C#N)ncc1N1CCN(CCOC(C)C)CC1 585133082 RXAPSOGIVLBJQD-UHFFFAOYSA-N 332.404 1.287 30 40 EDEB CC(C)N1C(=O)N[C@@]2(CCN(CCOc3cccc(C#N)c3)C2)C1=O 84597359 VJKYGRNRNWJFLR-GOSISDBHSA-N 342.399 1.342 30 40 EDEB CC1(C)COB(c2ccc(F)c(B3OCC(C)(C)CO3)c2C#N)OC1 169808941 VHYKYDPPLOREBW-UHFFFAOYSA-N 344.988 1.234 30 40 EDEB CN1C(=O)C(=Cc2ccc(N(C)CCC#N)cc2)C(=O)N(C)C1=O 12422061 SKEPIVZDHWCMNH-UHFFFAOYSA-N 326.356 1.470 30 40 EDEB N#C[C@]12C(=O)N=C(N)[C@@]1(C#N)[C@@H]2C(=O)c1ccc(Br)cc1 35325166 OADMINUTWYYZFK-GDLCADMTSA-N 343.140 1.179 30 40 EDEB N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1NCCN1CCOCC1 20134809 YNIZXNOGOKNHNL-UHFFFAOYSA-N 343.343 1.866 30 40 EDEB N#Cc1ccnc(N2CCN(C[C@@H](O)c3cccc(F)c3)CC2)c1 51877490 GGIDRTQVOHTIND-QGZVFWFLSA-N 326.375 1.948 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309787 NDGRDJMFIIIHCF-DVRBSDCFSA-N 328.459 1.292 30 40 EDEB Cc1nn(CN2CCO[C@@H](c3ccc(F)cc3)C2)c(=O)c(C#N)c1C 57086076 QTZUKIWVCGPINF-QGZVFWFLSA-N 342.374 1.902 30 40 EDEB CN(C)C(=O)CCNC(=O)c1ccc(COc2ccccc2C#N)o1 58197196 YEEKUAVTRKCUGC-UHFFFAOYSA-N 341.367 1.938 30 40 EDEB CCC[C@@H](C)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 58295607 IQDFDSFECGWNNU-XIKOKIGWSA-N 342.399 1.630 30 40 EDEB CCc1nc([C@@H]2CCCN2C(=O)CN(C)c2ccc(C#N)cn2)no1 72299155 BXBZDSWIEVQFLI-ZDUSSCGKSA-N 340.387 1.699 30 40 EDEB CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc(C#N)cc1 7248751 OCRBOLMPZYYATC-UHFFFAOYSA-N 347.371 1.957 30 40 EDEB C=CCN(CC=C)C(=O)COC(=O)c1cccc(-n2cnnn2)c1 8038193 SNZLLGOMKOXVJJ-UHFFFAOYSA-N 327.344 1.020 30 40 EDEB CCCN(CC#N)C(=O)CCn1cc(Br)ccc1=O 69779384 IPBHROVPBPCMGJ-UHFFFAOYSA-N 326.194 1.763 30 40 EDEB CC/N=C(/NCc1cccc(C#N)c1)N[C@@H]1CCCN(CCOC)C1 88850064 HDPNHDXVUWLMOV-GOSISDBHSA-N 343.475 1.724 30 40 EDEB C=CCS(=O)(=O)/N=C(\O)[C@H]1CCC(=O)N1Cc1ccc(C)cc1 89288101 MWTXDTPQDIESIN-CQSZACIVSA-N 336.413 1.958 30 40 EDEB CN1CCO[C@@H](/C(O)=N/c2nc(-c3ccc4c(c3)CCC4)n[nH]2)C1 85524236 IPMIIMGMZRHYHU-CQSZACIVSA-N 327.388 1.879 30 40 EDEB COCCOCCN1CCN(c2cc(C#N)ccc2[N+](=O)[O-])CC1 585090496 VSDDYBDFTIPGBX-UHFFFAOYSA-N 334.376 1.251 30 40 EDEB CCC[C@H](C#N)NC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 71185817 VAROVVCBLLRMTJ-LSDHHAIUSA-N 329.400 1.852 30 40 EDEB Cc1cc(C(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)n(C)n1 1776001110 YXDGBXSIJHDQTR-OAHLLOKOSA-N 339.399 1.926 30 40 EDEB CS(=O)(=O)O[C@H]1CCO[C@@]2(CCN(Cc3ccccc3)C2)C1 74942347 GEBZPCVBXSAHLQ-HOTGVXAUSA-N 325.430 1.786 30 40 EDEB CCOc1ccc([C@H]2[C@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 5017835 BJIJMXKYKCHKOY-YESZJQIVSA-O 336.371 1.494 30 40 EDEB O=S(=O)(N=C1NCN(Cc2ccccc2)CN1)c1ccc(F)cc1 19959259 KBCZOLDVNDFXGR-UHFFFAOYSA-N 348.403 1.480 30 40 EDEB CCc1cc2c(=O)n(CC(=O)N[C@](C)(C#N)C3CC3)cnc2s1 40464884 OGOKMJDGMRMLNH-MRXNPFEDSA-N 330.413 1.829 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCCN(C[C@@H]3CCCO3)CC2)cc1 40527714 OJEVDCPRVGCJTC-INIZCTEOSA-N 349.456 1.434 30 40 EDEB Cc1cc(NC(=O)CN2CC[C@@H](CNc3ncccc3C#N)C2)on1 65542077 CFMBXRQCHARQBD-ZDUSSCGKSA-N 340.387 1.622 30 40 EDEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1OC 17185547 JESQBSWHCSAMES-JYRVWZFOSA-N 347.348 1.828 30 40 EDEB CC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)N[C@H]1C[C@H]1C 97229780 PZWXICNYARBOLC-ABAIWWIYSA-N 341.452 1.834 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(Cc2nnc(-c3cccs3)o2)c1 97019055 WNNOTKLARWPMMX-UHFFFAOYSA-N 340.364 1.371 30 40 EDEB CCN(CC)CC(=O)N1CCN(c2cc(C(C)=O)ccc2C#N)CC1 97109341 LCQVYOPYPONJGQ-UHFFFAOYSA-N 342.443 1.751 30 40 EDEB C/N=C(/NCc1noc(C)n1)N[C@H](C)c1cccc(-n2cccn2)c1 88982834 CGPOAGIOMNPTOU-GFCCVEGCSA-N 339.403 1.990 30 40 EDEB CC(C)CC(=O)N[C@@H](C(=O)N1CCN(CC#N)CC1)c1ccccc1 75144491 PCMAVYLXSOEUQV-GOSISDBHSA-N 342.443 1.558 30 40 EDEB CCc1nc2n(n1)CCC[C@@H]2N/C(O)=N/[C@@H]1CCc2c[nH]nc2C1 329830498 KDTYNJDUULJBEN-NEPJUHHUSA-N 329.408 1.460 30 40 EDEB CC(C)(NC(=O)[C@@H]1CCN(c2ccc(C#N)cc2F)C1)c1nn[nH]n1 573988971 OAVGFAZCPIJTKF-LLVKDONJSA-N 343.366 1.088 30 40 EDEB CCS(=O)(=O)[C@H](CO)/C(=N/O)c1ccc(Br)cc1 96524672 QIFLROJBTQCIPW-IMTQZCPYSA-N 336.207 1.423 30 40 EDEB CC1(C)[C@H](NC(=O)COc2ccccc2C#N)C[C@H]1N1CCOCC1 603109421 AMYMPZXEJQBSHX-IAGOWNOFSA-N 343.427 1.553 30 40 EDEB C=CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(C)c1=O 9156835 DUYFZWZHIUFKQL-UHFFFAOYSA-N 343.431 1.626 30 40 EDEB Cc1nc(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cs1 225479520 XUPCYCKSFZYUAP-LLVKDONJSA-N 329.385 1.797 30 40 EDEB N#Cc1c(F)cccc1N1CCN(C(=O)c2ccc(O)nn2)CC1 31404355 QATVBZHPEIPTNC-UHFFFAOYSA-N 327.319 1.155 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1 101314748 YKMSQDAHPIRVEJ-KEIDQJNISA-N 342.417 1.755 30 40 EDEB N#C[C@H](NC(=O)Cn1cnnn1)c1ccc(OCc2ccccc2)cc1 71847538 IIIOHLKGMIDKSI-KRWDZBQOSA-N 348.366 1.633 30 40 EDEB C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1 2344311 ONUJDYSRPGTFNG-CYBMUJFWSA-N 338.367 1.803 30 40 EDEB CC(=O)[C@@H]1[C@H](c2ccc(C#N)cc2)NC(=O)N[C@]1(O)C(F)(F)F 4387641 SEXUTSYPLWBXMO-NTZNESFSSA-N 327.262 1.368 30 40 EDEB 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EDEB CN/C(=N/Cc1csc2ccccc12)NCCN1CCOCC1 195529968 VEVKSQAMLCYBKO-UHFFFAOYSA-N 332.473 1.899 30 40 EDEB C=CCN(Cc1ncnn1C)S(=O)(=O)c1cccc(Cl)c1 96449276 QEZZZNDDNKHGJF-UHFFFAOYSA-N 326.809 1.845 30 40 EDEB CCn1cc(S(=O)(=O)Nc2cc(N(C)C)ccc2C#N)nc1C 390834603 IAKPJTFPJVVWCH-UHFFFAOYSA-N 333.417 1.950 30 40 EDEB N#Cc1ccc(N2C[C@H]3CN(c4ncnc5[nH]cnc45)C[C@H]3C2)nc1 1888918110 VIBFSQDIZCMQDH-BETUJISGSA-N 332.371 1.192 30 40 EDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@@H]1CCS(=O)(=O)C1 17637229 XHTBUYZAUKZSLL-LLVKDONJSA-N 333.369 1.167 30 40 EDEB COc1cccc(CN2CCC3(CC2)C(=O)N(CC#N)CCN3C)c1 2055812411 KYVOOCHIKGRLNK-UHFFFAOYSA-N 342.443 1.327 30 40 EDEB Cc1ncsc1C(=O)NC1CCN(CC(=O)N(C)CCC#N)CC1 51099957 JDVVOOMZJFUMLI-UHFFFAOYSA-N 349.460 1.018 30 40 EDEB N#Cc1ccc(C(=O)N[C@H](C(=O)N2CCOCC2)c2ccccc2)cc1 40554095 ABAOZKIAICMZBQ-SFHVURJKSA-N 349.390 1.888 30 40 EDEB CN(Cc1ccsc1)C(=O)CO/N=C(/N)CN1CCCCCC1 69442797 YJWGJHAFELHQAD-UHFFFAOYSA-N 338.477 1.871 30 40 EDEB Cn1cc([C@@]2(C)NC(=O)N(Cc3cc(F)ccc3C#N)C2=O)cn1 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1.633 30 40 EDEB CC(=O)Nc1ccc(/C=N\NC(=S)N[C@@H]2CN3CCC2CC3)cc1 33487803 HYRFGBGTRZFUDR-LTKMBJGESA-N 345.472 1.537 30 40 EDEB N#Cc1cc(N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)ccn1 225823275 MSKIFWQYJBLHFB-INIZCTEOSA-N 334.445 1.784 30 40 EDEB CN(C)c1c(Cl)cccc1NC(=O)N1CCN(C(=O)CC#N)CC1 585120018 GXAIMADPSNMCPQ-UHFFFAOYSA-N 349.822 1.996 30 40 EDEB C[C@@H](CNC(=O)NCCCc1n[nH]c(N)c1C#N)N1CCC[C@@H](C)C1 65584926 WYLWONBGJNDECA-OLZOCXBDSA-N 347.467 1.216 30 40 EDEB Cc1nonc1CN1CCN(c2oc(C(C)(C)C)nc2C#N)CC1 28405908 YVFPEOQCGUMFIO-UHFFFAOYSA-N 330.392 1.857 30 40 EDEB C=CCc1cc(CNC(=O)CSc2ncn[nH]2)cc(OC)c1OC 50860117 ZFPYCANTMZMPGN-UHFFFAOYSA-N 348.428 1.959 30 40 EDEB CC(=O)N1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1 40528036 MMHOCXYHPZPXRX-UHFFFAOYSA-N 341.820 1.455 30 40 EDEB Cc1nc(C#N)c(N2CCN(C(=O)CSc3ccccn3)CC2)o1 32816676 JCZKSCSVSAKCNE-UHFFFAOYSA-N 343.412 1.691 30 40 EDEB CCCN/C(N)=N/CCNC(=O)c1ccc(Br)cc1 104176726 UUMDPOGLSPFSJB-UHFFFAOYSA-N 327.226 1.493 30 40 EDEB C=CCN1C(=O)S/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C1=O 409104678 DTYVEVZEEXXCSN-MDWZMJQESA-N 348.380 1.782 30 40 EDEB C=CCN(CC(=O)NC1CCOCC1)S(=O)(=O)c1cccs1 69779386 KIURNAONRNEXOL-UHFFFAOYSA-N 344.458 1.220 30 40 EDEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(=O)n(CCC)n1 22614253 SJTYMIVBZBCAEB-UHFFFAOYSA-N 340.383 1.821 30 40 EDEB N#Cc1ccc(F)c(CN2CCc3ccc(S(N)(=O)=O)cc32)c1 96443361 DDVLXHNMBQAMLF-UHFFFAOYSA-N 331.372 1.907 30 40 EDEB C#CCOc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)cccc1OC 96193720 ISSXFHRNRDOMND-UHFFFAOYSA-N 328.324 1.141 30 40 EDEB C[C@H]1CN(C(=O)N[C@@H]2COc3ccccc3C2)C[C@@H](C)N1CC#N 585137490 BEMOILCJNCZXOG-LZWOXQAQSA-N 328.416 1.618 30 40 EDEB C[C@H](C#N)CN(C)S(=O)(=O)NC[C@@H]1CCCO[C@H]1C(C)(C)C 252571995 YRTKLOXZNRTITG-HZSPNIEDSA-N 331.482 1.754 30 40 EDEB COCCCNc1ncc(S(=O)(=O)N[C@H](C)CC#N)cc1Cl 1615046139 YABPSUHHSONJDU-SNVBAGLBSA-N 346.840 1.764 30 40 EDEB C=CCN(C(=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1)C1CCCC1 69483940 XXOTZLKBLFOGNA-MRXNPFEDSA-N 349.475 1.124 30 40 EDEB C[C@@H](NC(=O)CCSc1ccc(C#N)cc1)C(=O)N1CCOCC1 69558235 IISRZBXPONZYQS-CYBMUJFWSA-N 347.440 1.404 30 40 EDEB N#Cc1ccc(CNC(=O)NCCC(=O)NC2CCCC2)c(F)c1 75584437 WLVBABCXTWTFCO-UHFFFAOYSA-N 332.379 1.945 30 40 EDEB N#CC(C#N)/N=N\c1ccc(S(=O)(=O)N[C@@H]2NCCS2)cc1 16951508 VHRSNROGODRBGP-ICDILTBESA-N 336.402 1.084 30 40 EDEB COC(=O)c1cn([C@@H]2CCCCO2)nc1B1OC(C)(C)C(C)(C)O1 606303125 GBIPWLQXQJQQKK-LBPRGKRZSA-N 336.197 1.668 30 40 EDEB CC1CCN(c2ccc(/C=N\Nc3nncn3N)cc2[N+](=O)[O-])CC1 32123437 IRJMGSJJRXHZQS-MFOYZWKCSA-N 344.379 1.582 30 40 EDEB C[C@]1([C@@H]2CCCN(CCOc3ccccc3C#N)C2)NC(=O)NC1=O 72300717 AZVWOQCONBBDEB-RDTXWAMCSA-N 342.399 1.247 30 40 EDEB C=C(C)CN/C(N)=N/CCNC(=O)c1ccc(Br)cc1 104176742 RYZLOQFQXWLDRS-UHFFFAOYSA-N 339.237 1.659 30 40 EDEB O=C(/C=C/c1c[nH]nc1-c1ccccc1)c1c(O)[nH]c(=O)sc1=O 36621348 NRDZHFFREFITHJ-VOTSOKGWSA-N 341.348 1.788 30 40 EDEB CCOc1ccc(C#N)cc1NS(=O)(=O)c1c[nH]c(C(=O)O)c1 65542904 SVWPZJRQDWUXTN-UHFFFAOYSA-N 335.341 1.784 30 40 EDEB CS(=O)(=O)NC[C@@H]1CCCN(Cc2cn3ccccc3c2C#N)C1 69416717 ZKTTYUABVFMYSX-AWEZNQCLSA-N 346.456 1.572 30 40 EDEB COCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)Nc2ccc(C#N)cc2)C1 69816264 VMLGXPCUMBLQLB-ZFWWWQNUSA-N 344.415 1.953 30 40 EDEB C/N=C(\NCc1ccccc1)NCc1cccnc1OCCOC 75583160 UWOQXEUYVMPBDU-UHFFFAOYSA-N 328.416 1.972 30 40 EDEB Cc1ccc(S(=O)(=O)OC[C@H]2CCCN(CC(=O)O)C2)cc1 79390440 LACXHIHTBMVEHI-ZDUSSCGKSA-N 327.402 1.497 30 40 EDEB COc1ccc(Cl)cc1NC(=O)N1CCN(C(=O)CC#N)CC1 585120056 LRENZSFRPTVDPR-UHFFFAOYSA-N 336.779 1.938 30 40 EDEB C#CCN1CCC(C(=O)NCCc2cccc(OC)c2OC)CC1 57175789 SUBCUEAEMMNIHA-UHFFFAOYSA-N 330.428 1.708 30 40 EDEB COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O 860930 AMKDOVUZGHLDNW-LRDDRELGSA-N 347.367 1.864 30 40 EDEB CN(Cc1cccc(C#N)c1)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 103065015 ZMRPPJVFZFKSOS-IYBDPMFKSA-N 339.395 1.692 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)CCN3CCSC3=O)CC2)c1 42622703 GHYZFSQEIPAPPM-UHFFFAOYSA-N 345.428 1.161 30 40 EDEB Cc1ccoc1C(=O)[C@H](C#N)C(=O)CCn1nc2ccccn2c1=O 102750747 CVYDBVKDZDTWMS-GFCCVEGCSA-N 338.323 1.379 30 40 EDEB C[C@@]1(c2cccc3ccccc23)NC(O)=[N+](CC(=O)NC2CC2)C1=O 101407600 HFRZZWKBATXXAL-IBGZPJMESA-O 338.387 1.390 30 40 EDEB C#CCN1C(=O)S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O 13939666 AHWBPVDVIWSIPL-XFFZJAGNSA-N 334.309 1.979 30 40 EDEB N#CCCN(CCN1CCOCC1)C(=O)c1cn2ccccc2n1 69666465 IHVKCGUTZFALFT-UHFFFAOYSA-N 327.388 1.022 30 40 EDEB COCCC/N=C(/NCCOC)NCc1ccc(F)c(COC)c1 95962985 BBMWEMBZERACRT-UHFFFAOYSA-N 341.427 1.690 30 40 EDEB N#Cc1ccc(S(=O)(=O)NC[C@@H](O)c2ccsc2)c(F)c1 95939418 LOSXEAXZCZQFOG-GFCCVEGCSA-N 326.374 1.771 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN[C@H](C)c2ccncc2)CC1 97370652 JJOOQAJFTCLWOX-WBVHZDCISA-N 329.448 1.425 30 40 EDEB CCn1ccc(/C=c2\sc(=C(C#N)C#N)n(CCSC)c2=O)c1 584908898 CRLHDKZEDNPYCY-ZSOIEALJSA-N 344.465 1.121 30 40 EDEB CN(CCCc1n[nH]c(N)c1C#N)C(=O)c1ccc(F)c(F)c1F 95986043 CUVIPLQFUYRNGL-UHFFFAOYSA-N 337.305 1.986 30 40 EDEB CC/N=C(/NCCS(C)(=O)=O)NC[C@H](C)c1ccc(F)c(F)c1 95963521 OXPXVBSDJDPCEY-NSHDSACASA-N 347.431 1.668 30 40 EDEB COC1=C(Br)[C@@H](O)[C@@](O)(CC#N)C=C1Br 3871418 BGYNLOSBKBOJJD-RKDXNWHRSA-N 338.983 1.537 30 40 EDEB biogenic N#Cc1cccnc1NCCNC(=O)N1CCC(n2cncn2)CC1 69975270 NTAQQQPYYKLQAA-UHFFFAOYSA-N 340.391 1.003 30 40 EDEB CC(=O)N1CCCN([C@H]2CN(Cc3ccc(C#N)cc3)C[C@@H]2C)CC1 78896284 LLCLZRQKGBHKAC-JXFKEZNVSA-N 340.471 1.933 30 40 EDEB O=C(O)CC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 4777779 DOYHSOVGNCPXDN-MDWZMJQESA-N 326.221 1.220 30 40 EDEB CCOc1ccc([C@H]2CCCN2C(=O)Cn2cnc(C#N)n2)cc1 53619505 CESOYWVJSWARSJ-OAHLLOKOSA-N 325.372 1.912 30 40 EDEB C#CCN(Cc1ccc(F)cc1)C(=O)NC[C@@H]1CN2CCC[C@H]2CO1 107578779 HFSGIFYLQKTVGD-ZWKOTPCHSA-N 345.418 1.834 30 40 EDEB C[C@@H](Oc1ccccc1C#N)C(=O)NCCNC(=O)OC(C)(C)C 58289666 YNDJFAWXZGDAFK-GFCCVEGCSA-N 333.388 1.966 30 40 EDEB CC(C)Oc1ccccc1[C@@H](C)Nc1c(C#N)c(=O)n(C)c(=O)n1C 44976397 BNIWBOBCKOWHFP-GFCCVEGCSA-N 342.399 1.916 30 40 EDEB Cn1cnn(CN2CCN(c3oc(C4CC4)nc3C#N)CC2)c1=S 29170490 PFEZISUJRYKVNM-UHFFFAOYSA-N 345.432 1.468 30 40 EDEB CCC[C@H](C#N)NC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 71185815 VAROVVCBLLRMTJ-HUUCEWRRSA-N 329.400 1.852 30 40 EDEB NC(=S)N/N=C1\C(=O)N(CCc2ccccc2)c2ccc(F)cc21 5999163 PRTUZHODOONHMD-HKWRFOASSA-N 342.399 1.952 30 40 EDEB CC[C@H](C#N)S(=O)(=O)N1CCN(CCc2ccc(F)cc2)CC1 95439792 MBBXBEQIAFIIMB-MRXNPFEDSA-N 339.436 1.618 30 40 EDEB C=CCNC(=O)CNC(=O)Nc1ccn(-c2ccc(F)cc2C)n1 96502475 MGUHTGGKFITAAI-UHFFFAOYSA-N 331.351 1.744 30 40 EDEB N#Cc1ccc([N+](=O)[O-])c(N2CCC[C@H](CN3CC[C@H](O)C3)C2)c1 585132616 GOEIRRKBICASQB-CABCVRRESA-N 330.388 1.749 30 40 EDEB CC/N=C1/O[C@@]2(CN1CC(C)C)CN(C1CCOCC1)CC[C@@H]2O 257291186 QGAFIILKQATXBL-BBAHXNKTSA-N 339.480 1.335 30 40 EDEB C[C@H]1CCN(S(=O)(=O)CCOC2(C#N)CCOCC2)C[C@@H]1C 1616032704 WLMVLYVLGOUZGN-KBPBESRZSA-N 330.450 1.383 30 40 EDEB C#Cc1cccc(NC(=O)N2CCN(c3ncccc3C(N)=O)CC2)c1 70040607 VCOVNQQJMFMIDA-UHFFFAOYSA-N 349.394 1.516 30 40 EDEB N#Cc1ccc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)nc1 40480039 YAWGIZRXCXNOPO-UHFFFAOYSA-N 346.387 1.603 30 40 EDEB Cn1cnnc1[C@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1 40513463 UZYWVLOUSLOMRS-ZDUSSCGKSA-N 331.401 1.255 30 40 EDEB C=C(C)CN(CC)C(=O)[C@@H](NS(=O)(=O)c1cccs1)[C@H](C)O 76020188 ZSKABSVTYJXGCO-AAEUAGOBSA-N 346.474 1.200 30 40 EDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 101310897 JMKLQBRZYXNQTQ-UWLOGMJLSA-N 335.410 1.202 30 40 EDEB CC(=O)N1CCCN([C@@H]2CN(Cc3ccc(C#N)cc3)C[C@H]2C)CC1 107142011 LLCLZRQKGBHKAC-OXQOHEQNSA-N 340.471 1.933 30 40 EDEB C#CCOc1ccc(CCNC(=O)CNC(=O)c2ccsc2)cc1 58218903 ZJWBOAWPPPNXJR-UHFFFAOYSA-N 342.420 1.849 30 40 EDEB C[C@@H](C#N)CN(C)C(=O)NC[C@@H](c1cccs1)N1CCN(C)CC1 44966554 CKVGRLUWQQBQGF-GJZGRUSLSA-N 349.504 1.838 30 40 EDEB COCCCN1CCCN(S(=O)(=O)c2cccc(C#N)c2)CC1 58328631 FTKYKHNQTILNMO-UHFFFAOYSA-N 337.445 1.291 30 40 EDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(C(=O)O)cc1 5009271 OAZSJYUBYFHXQO-UHFFFAOYSA-N 334.335 1.978 30 40 EDEB O=C(O)C[C@H]1S/C(=N/N=C/c2cc(Cl)ccc2O)NC1=O 6191492 ZTMGGBGYGUODLF-SVOHMGGZSA-N 327.749 1.442 30 40 EDEB NC(N)=N/N=C/c1cc(Br)c(O)c(Br)c1 6413844 DOEFVLSYAQGTOJ-QLKAYGNNSA-N 335.987 1.525 30 40 EDEB N#Cc1ncn(-c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])n1 14272136 KPZHQCHXOCXIEA-UHFFFAOYSA-N 347.234 1.341 30 40 EDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCc2ccccc2[C@H]1C(N)=O 69870580 OGVPYMRECAJKRV-ACJLOTCBSA-N 349.390 1.937 30 40 EDEB CC1=CC(=O)/C(=C/N2C(=O)/C(=C\c3cccnc3)N=C2S)C(=O)O1 34705581 UPRZQJFCWDOXRQ-CQHRROAMSA-N 341.348 1.464 30 40 EDEB C=CCCCCCCCC[C@H]1C(=O)O[C@@H](C(=O)O)[C@]1(O)C(=O)O 31156757 WQBURULAXWBFLG-MKBNYLNASA-N 328.361 1.735 30 40 EDEB biogenic,in-vitro C[C@@]12CCC(=O)N1[C@H](C(=O)OCCNc1ncccc1C#N)CS2 78984975 BQUMYMNTHFLGCQ-BLLLJJGKSA-N 346.412 1.362 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@H]2CCC[C@H]21 56193708 HIVIAMLWERIWGH-CVEARBPZSA-N 329.400 1.576 30 40 EDEB CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 1776007984 QHGGIVGWNVNMDX-UHFFFAOYSA-N 341.346 1.213 30 40 EDEB CCC/C(=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)N1CCOCC1 3182582 AJXFPTAEBYSAHX-OKFGHLOFSA-N 337.416 1.730 30 40 EDEB Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1 1888873338 HLRSCZREXOKADK-UHFFFAOYSA-N 349.398 1.995 30 40 EDEB CCn1c(=O)c2c(nc(N/N=C/c3ccc(C)cc3)n2C)n(C)c1=O 36693388 XKQLPKLQCCJZOI-VCHYOVAHSA-N 340.387 1.208 30 40 EDEB C#CCNC(=O)CNC(=O)NCCc1ccc(OC(F)(F)F)cc1 51724383 ZUPYTUAIUOGTBA-UHFFFAOYSA-N 343.305 1.176 30 40 EDEB N#Cc1c(F)cccc1NCc1ccc(C(=O)NCC(N)=O)cc1 52357724 UXPOXBACMYPKLW-UHFFFAOYSA-N 326.331 1.525 30 40 EDEB CCCCS[C@H](CCOS(C)(=O)=O)COS(C)(=O)=O 1722392 YXQCVIRZAOXEDX-SNVBAGLBSA-N 334.481 1.231 30 40 EDEB C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CC)s1 79285854 KAJHSBXCPYCVQS-LLVKDONJSA-N 349.499 1.674 30 40 EDEB O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccco1 11692248 RQYWIUHDNQFNRB-WZIKDTQPSA-N 348.362 1.891 30 40 EDEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)C1CC1 15894468 IUIJJJTVQKVGAS-UBQVSUSGSA-N 336.438 1.698 30 40 EDEB CN(CCCc1n[nH]c(N)c1C#N)c1ncc(C(N)=O)cc1Cl 68660928 NLKAGHNJQWLILW-UHFFFAOYSA-N 333.783 1.080 30 40 EDEB N#Cc1cccc(NC(=O)NCCS(=O)(=O)NCC2CCC2)c1 69032224 BKLVQUZKOCMUTP-UHFFFAOYSA-N 336.417 1.399 30 40 EDEB C[C@@H](NCCNS(=O)(=O)c1ccn(C)c1)c1cccc(C#N)c1 95988125 HWILIWPHRIWEBD-CYBMUJFWSA-N 332.429 1.526 30 40 EDEB C=CCO[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc(CNC(N)=O)cc1 78442474 IYHUORFTAHUEAX-JTQLQIEISA-N 341.389 1.091 30 40 EDEB N#Cc1ccc(N2CC[C@@H](C(=O)NC3CCS(=O)CC3)C2)c(F)c1 577848028 SXNXBOQUTWGZGT-IJNCDGCFSA-N 349.431 1.551 30 40 EDEB CC(=O)[C@H]1[C@H](c2ccc(C#N)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 11859551 SEXUTSYPLWBXMO-GVXVVHGQSA-N 327.262 1.368 30 40 EDEB N#Cc1ccccc1NC(=O)NCCc1ccc(S(N)(=O)=O)cc1 12568316 VVMSYOPUCGNSFV-UHFFFAOYSA-N 344.396 1.570 30 40 EDEB N#Cc1c(F)cccc1N1CCN(C[C@@H](O)Cn2cccn2)CC1 44974306 FXUUESPYFWDHLU-CQSZACIVSA-N 329.379 1.077 30 40 EDEB C=C1C[C@]23C[C@H]4[C@@H]5[C@]67CC(=O)C[C@@]5(C)CN4[C@@H]6[C@@H]2[C@H](O)[C@H]1C(=O)[C@@H]37 100393234 QVLOTMSROKOJAF-PCWNVQBPSA-N 325.408 1.180 30 40 EDEB biogenic,in-vitro N#Cc1ccc(N2CC[C@@H](N3CCN(c4ncccn4)CC3)C2=O)cc1 28708755 MVSDTESCESPCPU-QGZVFWFLSA-N 348.410 1.276 30 40 EDEB CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1cccc(C#N)c1 28924720 VDYKAJBZYOIIPF-GOSISDBHSA-N 334.379 1.895 30 40 EDEB COc1ccc(OC)c([C@H]2C3=C(CCCC3=O)Nc3nnnn32)c1 13121714 CHXBKSJNNWCGPM-HNNXBMFYSA-N 327.344 1.712 30 40 EDEB COc1ccc(OCC(=O)O/N=C(\N)c2ccc(OC)cc2)cc1 13635659 FYKSUAVLSLEKNU-UHFFFAOYSA-N 330.340 1.946 30 40 EDEB C#CCNC(=O)c1ccc(N[C@@H](C)C(=O)N2CCc3ccccc32)nc1 75610925 BOYUUDBBIVUSFS-AWEZNQCLSA-N 348.406 1.834 30 40 EDEB C[C@H](NC(=O)C1CCC1)/C(O)=N/S(=O)(=O)c1ccc(F)c(F)c1 66230085 XGAMROYALZABLX-QMMMGPOBSA-N 346.355 1.915 30 40 EDEB CC/N=C(/NCc1ncnn1C)N[C@H](C)c1cc(C)ccc1OC 86664533 JJSFUBNWOHYREK-CYBMUJFWSA-N 330.436 1.948 30 40 EDEB COCCc1noc(CC2CCN(c3ncncc3C#N)CC2)n1 528121222 ZLWAVLVAWOXCSC-UHFFFAOYSA-N 328.376 1.379 30 40 EDEB C=CCOc1ccc(C(=O)N2CCOC[C@@H]2c2ncon2)cc1OC 95453008 KIPNBVFDICMZGS-CYBMUJFWSA-N 345.355 1.857 30 40 EDEB COc1cc(CNC(=O)N2CC(F)(F)C[C@@H]2CO)ccc1C#N 589710282 WULPAVWBADJSJP-GFCCVEGCSA-N 325.315 1.478 30 40 EDEB N#CCS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12 4272504 BIXMLQJMGBTXIW-UHFFFAOYSA-N 331.397 1.561 30 40 EDEB C=CCN1CCOC[C@@]2(C1)CN(Cc1cccc(OC)c1)CCO2 2055816017 AASZVOHLAAXVON-LJQANCHMSA-N 332.444 1.784 30 40 EDEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@H]([N+](=O)[O-])[C@H]2c1ccc(O)cc1 100254695 FTDMIGKGYOOPND-CMPLNLGQSA-N 332.316 1.192 30 40 EDEB CCOC(=O)[C@H](CS)NC(=O)[C@H](C)n1nc(C(F)F)cc1C 6739829 QWUWMNIOEACPGG-WPRPVWTQSA-N 335.376 1.668 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)[C@H](C)c2cccnc2)CC1 108373946 XLHRSWKWTGSYTJ-SJLPKXTDSA-N 343.475 1.767 30 40 EDEB COc1cc(C#N)ccc1OC(=O)COc1cccc(C(N)=O)c1 48311939 WDLYXEDVYBXDHN-UHFFFAOYSA-N 326.308 1.650 30 40 EDEB Cc1csc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)n1 12878952 CLGFSOZXHWPXKD-UHFFFAOYSA-N 330.413 1.877 30 40 EDEB CN(C)c1ncnc2c1CN(CC(=O)Nc1sccc1C#N)CC2 65466278 GLXRKSXQMVCREZ-UHFFFAOYSA-N 342.428 1.473 30 40 EDEB CN(C1CCN(c2cc(C#N)c3ccccc3n2)CC1)S(C)(=O)=O 96412860 JLGIPWOLAKSXBI-UHFFFAOYSA-N 344.440 1.967 30 40 EDEB C=C(Br)CN1CCCN(c2nccc(OC)n2)CC1 69535259 HFZAFWTVNYIAGU-UHFFFAOYSA-N 327.226 1.906 30 40 EDEB C#Cc1cccc(NC(=O)CN(C)C(=O)c2cnc3nn[nH]c3c2)c1 95983438 QZOXVGBHSYGZCX-UHFFFAOYSA-N 334.339 1.045 30 40 EDEB Cc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)[nH]1 75118346 FPLVQCRREHFUJA-UHFFFAOYSA-N 336.395 1.513 30 40 EDEB C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(C)(=O)=O)C=C1C 30881357 WLXRRODRTQMVFM-JYJNAYRXSA-N 340.489 1.530 30 40 EDEB biogenic,in-vitro C=CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCN(CC)CC1 226278274 ZQYPOASQFKUQBL-UHFFFAOYSA-N 341.415 1.752 30 40 EDEB CC1=C[C@@]2(C#N)C3(N=C(N)[C@@]2(C#N)[C@H](c2ccccc2)N1)OCCO3 510111 LAOBLBUPVWWWQV-BHYGNILZSA-N 335.367 1.326 30 40 EDEB COc1ccc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])cc1 100254674 IBUPEPKKIMRERW-WCQYABFASA-N 346.343 1.495 30 40 EDEB C#CC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H](O)C2 106588142 JQICIHDXPAIITB-YUTNPEGTSA-N 344.431 1.050 30 40 EDEB COCCN(CCC#N)S(=O)(=O)c1ccccc1Br 69739501 ZFXFVIKFESXYCT-UHFFFAOYSA-N 347.234 2.000 30 40 EDEB CN(C(=O)Cn1c(-c2ccccn2)noc1=O)C1(C#N)CCCCC1 58295043 XOOTWIIUAUBHSX-UHFFFAOYSA-N 341.371 1.583 30 40 EDEB CC(=O)N1CCN(C2(C#N)CCN(C(=O)OC(C)(C)C)CC2)CC1 45795918 TZENYMYJEQLHNE-UHFFFAOYSA-N 336.436 1.444 30 40 EDEB C[C@@H](O)CN1CCC(CN(C)CCOc2ccc(C#N)cc2)CC1 69901791 HOXYSTUTNDDICR-MRXNPFEDSA-N 331.460 1.962 30 40 EDEB CCOCCN1CCN(CC(=O)Nc2sccc2C#N)C[C@@H]1C 69902444 GUOOWNKZULKXSK-ZDUSSCGKSA-N 336.461 1.601 30 40 EDEB Cc1csc(C2=C(N)N(c3ccc4c(c3)OCCO4)CC2=O)n1 13688606 WPOPHXUZFCFFTB-UHFFFAOYSA-N 329.381 1.939 30 40 EDEB C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3CCC)n(C)c1=O 8704228 PLPXRBXWMUXTCS-UHFFFAOYSA-N 330.392 1.079 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1C 5370186 FIRLGONSTQMHGI-FEFBVGIVSA-N 338.454 1.925 30 40 EDEB N#Cc1cccc(CS(=O)(=O)Cc2cccc(OCC(N)=O)c2)c1 71857613 SRXZHZFOOUPEQE-UHFFFAOYSA-N 344.392 1.537 30 40 EDEB COCc1nc2n(n1)CCC[C@H]2NS(=O)(=O)c1ccc(C#N)cc1 97015101 DMXDVYRIBFXDQO-CYBMUJFWSA-N 347.400 1.110 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C)cc2O)cc1 9953867 KGVLLQQHYNJKHT-UHFFFAOYSA-N 344.392 1.864 30 40 EDEB C[C@H](CC#N)N(C)C(=O)C(=O)Nc1cnn(Cc2ccccc2)c1 132363562 DMNAVFKMNMEFOF-CYBMUJFWSA-N 325.372 1.630 30 40 EDEB CN(c1cccc(C#N)c1)[C@H]1CCN(C(=O)[C@@]2(C)CCC(=O)NC2)C1 585126269 UTRNOILERMDLAF-LPHOPBHVSA-N 340.427 1.512 30 40 EDEB CCCC(=O)N1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 575406519 YEIMYMDRPQWJMY-JYJNAYRXSA-N 329.400 1.996 30 40 EDEB N#Cc1ccc(S(=O)(=O)N[C@@H]2C[C@H](O)C23CCC3)cc1Cl 585091985 YWEKBJYMZUEREX-OLZOCXBDSA-N 326.805 1.793 30 40 EDEB C=CC/N=C(/NCCCOC[C@H]1CCCO1)NCCc1ccccn1 75583227 LOVVSFPDNJLCJE-GOSISDBHSA-N 346.475 1.931 30 40 EDEB N#CC1(NC(=O)COC(=O)c2ccc3c(c2)OCO3)CCCCC1 6609987 KUSGROMWGPEBLO-UHFFFAOYSA-N 330.340 1.915 30 40 EDEB Cc1cc(C(F)(F)F)nc(N2CCN(c3nccc(C#N)n3)CC2)n1 1888856711 DWGKQGGARKFIQC-UHFFFAOYSA-N 349.320 1.792 30 40 EDEB N#Cc1cc(C#N)c(SCC(=O)NCCc2ccccc2)nc1N 20522198 ZIFWDEYPPWGTPA-UHFFFAOYSA-N 337.408 1.858 30 40 EDEB N#Cc1ccc(S(=O)(=O)CCn2ncc3ccccc3c2=O)cc1 78999144 JLCXQWKTCPLNSS-UHFFFAOYSA-N 339.376 1.742 30 40 EDEB C=CCNC(=O)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C 3522947 WPRVREWWYRVSTO-UHFFFAOYSA-N 349.391 1.725 30 40 EDEB O=C(/C=N/OCC(=O)NCC(F)(F)F)Nc1ccc(F)cc1F 55047877 BDLGBHITYLSUAU-RMOCHZDMSA-N 339.220 1.584 30 40 EDEB NC1=C(c2ccccc2)C(=O)CN1c1ccc(S(N)(=O)=O)cc1 3166261 GTFYADIPSWXQBN-UHFFFAOYSA-N 329.381 1.051 30 40 EDEB N#Cc1cccc(NC(=O)NCCNc2nnnn2-c2ccccc2)c1 84572637 GWMOCRICIHVOPK-UHFFFAOYSA-N 348.370 1.768 30 40 EDEB Cc1ccc(/C(O)=N/S(=O)(=O)c2cc(F)ccc2F)c(=O)[nH]1 62674197 DAUBCCIWMQMOPG-UHFFFAOYSA-N 328.296 1.655 30 40 EDEB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O 14140988 MJEUEPWWIXHQIM-KRWDZBQOSA-N 338.323 1.557 30 40 EDEB COCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)Nc2cccc(C#N)c2)C1 69489880 YPDMXHGWGHVTGO-HIFRSBDPSA-N 344.415 1.953 30 40 EDEB Cc1oc(NC(=O)CN2CCC[C@@H](Cn3cncn3)C2)c(C#N)c1C 69626054 AUFRRZMAZGOPAI-CQSZACIVSA-N 342.403 1.710 30 40 EDEB N#Cc1ccsc1NC(=O)CN1CCC[C@H](Cn2cncn2)C1 69628361 NBGFTRPJGVVBDB-LBPRGKRZSA-N 330.417 1.562 30 40 EDEB COCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)Nc2ccc(C#N)cc2)C1 69816262 VMLGXPCUMBLQLB-HIFRSBDPSA-N 344.415 1.953 30 40 EDEB Cc1csc(N2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)C[C@@H]2C)n1 71863949 KVDYZMFGJAOBDO-GUYCJALGSA-N 347.488 1.771 30 40 EDEB C/N=C(/NCCN1CCOCC1)NCc1cc2cccc(OC)c2o1 75583811 ICUHDCNIAZZHBT-UHFFFAOYSA-N 346.431 1.439 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(F)cc1 218355641 ONONZBFKZXZHQM-YDHLFZDLSA-N 325.361 1.799 30 40 EDEB Cc1nc(C2CC2)nc(N2CCN(c3nccc(C#N)n3)CC2)c1F 1888855799 KYYLOEZBAWOSFX-UHFFFAOYSA-N 339.378 1.790 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCC(NS(=O)(=O)C3CC3)CC2)n1 1889098707 VIICJXCMZUEABA-UHFFFAOYSA-N 334.445 1.621 30 40 EDEB CC(C)=C[C@@H]1[C@H](C(=O)NCCN/C(O)=C2/N=CC=CC2=O)C1(C)C 102760185 KETQAHICYFZNER-OXJGYNLJSA-N 331.416 1.867 30 40 EDEB O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1)c1cnccn1 35336509 BSBVINXFDBUQLQ-UHFFFAOYSA-N 345.384 1.200 30 40 EDEB CCC[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(N)NC2=O 102678121 ULEFGRQKGOPQAF-IIHSZXCVSA-N 333.395 1.919 30 40 EDEB N#Cc1ccccc1NC(=O)CCN1CCC[C@@H](N2CCNC2=O)C1 69703736 JXRKMDYTXXYQSN-OAHLLOKOSA-N 341.415 1.376 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)c1 13000344 COXXOLNPSUXHKO-MRXNPFEDSA-N 341.392 1.159 30 40 EDEB C=CCCO[C@@H](C)C(=O)NCc1ccc(C(=O)NCCN(C)C)cc1 69416620 IRWFAYOCYKYDEH-HNNXBMFYSA-N 347.459 1.575 30 40 EDEB N#Cc1ccc(N2CCN(c3ncc(C(N)=O)cc3Cl)CC2)nc1 71821677 GGSJSFMHPWTWKR-UHFFFAOYSA-N 342.790 1.427 30 40 EDEB CCNC(=S)N/N=C\c1ccc(SCCO)c([N+](=O)[O-])c1 32124696 PNFXXOGWTWOVIN-ZSOIEALJSA-N 328.419 1.497 30 40 EDEB N#Cc1cnn2c(O)cc(Cn3nnc(-c4cccc(F)c4)n3)nc12 46850207 KNVMGZASJPQCCC-UHFFFAOYSA-N 336.290 1.147 30 40 EDEB CC/N=C(/NCc1cccs1)N1CCN(C[C@H]2CCOC2)CC1 96484799 DYSFSPPEMYBYNT-OAHLLOKOSA-N 336.505 1.868 30 40 EDEB Cn1ccnc1[C@@H]1OCC[C@H]1CNS(=O)(=O)c1ccc(C#N)cc1 595347358 SYCAJTOZWUKPBQ-DZGCQCFKSA-N 346.412 1.348 30 40 EDEB CC1(C)OB(c2cnn(CC3CCS(=O)(=O)CC3)c2)OC1(C)C 602993682 UWTHLLRVMHWBCH-UHFFFAOYSA-N 340.254 1.007 30 40 EDEB CNC(=O)[C@@H]1CC(=O)N/C(=N\N=C(/C)c2ccc(Cl)cc2)S1 192579 NATQPVDQBRWTCA-SXUYUPPPSA-N 338.820 1.788 30 40 EDEB COc1ccc(/C=N/n2c(CC(C)=O)nnc2CC(C)=O)cc1O 5613216 OHHIIAGUJVEOPS-RQZCQDPDSA-N 330.344 1.138 30 40 EDEB C=CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCc2ccccc21 5152788 OEPVNWUFUHIPHS-MRXNPFEDSA-N 339.395 1.802 30 40 EDEB Cc1nc(N2CCN(c3ccnc(C#N)c3)CC2)cc(-n2cccn2)n1 2086889155 IGKVTXQSVKYREM-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB CC(C)(C)C(=O)N1CCC[C@H](C(=O)[C@H](C#N)C(=O)N2CCCC2)C1 100827985 UHYSDXLRYQKICY-KBPBESRZSA-N 333.432 1.602 30 40 EDEB Cn1c2ccccc2n2c(=O)c(=O)n(Cc3ccc(C#N)cc3)nc12 1332614 QUBHYZVELILPOT-UHFFFAOYSA-N 331.335 1.268 30 40 EDEB N#C[C@@H](C(=O)NCc1ccccc1)C(=O)[C@@H]1CC(=O)N(CC2CC2)C1 102765868 LQKPAJXDXRNUQH-HZPDHXFCSA-N 339.395 1.270 30 40 EDEB Cc1ccccc1-c1noc(=O)n1CC(=O)N(CCC#N)CCC#N 58294647 BWJDCIBEKWWVLY-UHFFFAOYSA-N 339.355 1.468 30 40 EDEB CN(C)C(=O)Cc1ccccc1NCC(=O)N[C@](C)(C#N)C1CC1 58434539 ZCAFZGCCNKZHAL-GOSISDBHSA-N 328.416 1.538 30 40 EDEB CCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 100622858 PYIDGJJWBIBVIA-PNKHAZJDSA-N 348.480 1.724 30 40 EDEB C/C(NC(=O)c1ccco1)=C1\C(=O)c2ccccc2S(=O)(=O)N1C 9184180 CLOLQTBKDLESNW-UVTDQMKNSA-N 346.364 1.758 30 40 EDEB CCCn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C 5248614 YWPYSVBJZJGBJY-GIJQJNRQSA-N 344.350 1.418 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(Cc2c(F)cccc2[N+](=O)[O-])c1 69779697 GRYZSZHWVPSQHA-UHFFFAOYSA-N 331.259 1.602 30 40 EDEB CC(=O)N[C@]1(c2nc(C)cs2)CCN(c2cnc(C#N)cn2)C1 548006655 PNQPPTOCZBMAMP-OAHLLOKOSA-N 328.401 1.355 30 40 EDEB N#Cc1cccc(C(=O)N[C@H]2CCCC[C@H]2n2cc(CO)nn2)c1 530465044 CWLJHFZEJOBDBO-JKSUJKDBSA-N 325.372 1.556 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCCc2ccc(C(=O)O)cc2)cc1F 568825029 NFTSGYYKJDKIBJ-UHFFFAOYSA-N 348.355 1.917 30 40 EDEB CN(C)C[C@@H]1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]2N1C 96185558 AWXBDDROOKKSRL-SQNIBIBYSA-N 326.444 1.655 30 40 EDEB CN(C)C(=O)N1Cc2cncn2C[C@H](COc2ccc(C#N)cn2)C1 96209120 AJNIHXUVYSUKLW-CQSZACIVSA-N 340.387 1.342 30 40 EDEB N#CCCCOC(=O)[C@@H](c1ccccc1)N1CCS(=O)(=O)CC1 69616944 JLDYSWODEWQCQS-OAHLLOKOSA-N 336.413 1.305 30 40 EDEB C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=Cc3cc(C)ccc3N1[C@@H]2C(C)=O 13689264 MRCAHFUVKMSZEB-ZJPYXAASSA-N 336.391 1.955 30 40 EDEB CCOC(=O)[C@@H](/C=N/S(=O)(=O)c1ccc(C)cc1)[n+]1ccccc1 17105841 UFSRRAFULLCTEZ-APVMCDBPSA-N 347.416 1.846 30 40 EDEB COCc1cn([C@@H]2CCN(C(=O)CCc3ccc(C#N)cc3)C2)nn1 575618910 RDBCFECEVVBOSW-QGZVFWFLSA-N 339.399 1.702 30 40 EDEB C/N=C1\S[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)CC(=O)N1C 100637657 JGNCUEMUKLIDNQ-YZSSSTSJSA-N 335.385 1.361 30 40 EDEB CC(=O)/C(=C\n1ccc(=O)nc1S)C(=O)Nc1ccccc1C 6491504 AIPBUQXGTQFABG-FMIVXFBMSA-N 329.381 1.909 30 40 EDEB O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C\c2ccc(O)cc2O)cc1 102618160 RWTBLBUYJXPYAO-ZSOIEALJSA-N 337.313 1.318 30 40 EDEB CCOC(=O)N1CCN(C(=O)COc2ccc(C#N)cc2OC)CC1 3327089 JWGWXMHVZOXMGW-UHFFFAOYSA-N 347.371 1.246 30 40 EDEB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1ccccc1C#N 5263094 RVHOGSFHTCPZKC-UHFFFAOYSA-N 348.362 1.832 30 40 EDEB N#CCCn1ncc2c(NC[C@@H]3COc4ccccc4O3)ncnc21 97199658 YWWNORAWVMUQGH-GFCCVEGCSA-N 336.355 1.992 30 40 EDEB Cc1cc(F)cc(C#N)c1S(=O)(=O)N(C1CC1)[C@H](C)C(=O)O 1615587138 BLKMPVDDHGXCQR-SECBINFHSA-N 326.349 1.632 30 40 EDEB N#Cc1cc(NC(=O)CCN2CCSC[C@@H]2CO)ccc1Cl 95452672 LNCYKTQLKSQAAP-ZDUSSCGKSA-N 339.848 1.950 30 40 EDEB C=CCOc1ccccc1CN1CCN(c2cnn(C)c2)C(=O)C1 93530452 ZHABOYLZZHCHGD-UHFFFAOYSA-N 326.400 1.834 30 40 EDEB NC(=O)Cn1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c2ccccc21 6258138 BBDXOFXGVBUOIW-UFWORHAWSA-N 338.327 1.876 30 40 EDEB COC(=O)c1ccc(OCC(=O)NC2(C#N)CCCC2)c(OC)c1 21105822 AFQNCRSQBPYRAO-UHFFFAOYSA-N 332.356 1.813 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)[C@H](C)Oc1ccccc1Br 102758153 MVNVPUVBWGZZIN-DTWKUNHWSA-N 325.162 1.671 30 40 EDEB C#CCOc1ccc(F)cc1NC(=O)Cc1nc2ncccn2n1 72295540 JEDIOSPCEYLZEZ-UHFFFAOYSA-N 325.303 1.457 30 40 EDEB COc1ccccc1N1/C(=N/C(C)=O)S[C@@H]2CS(=O)(=O)C[C@H]21 5489958 DLXKFWXQEHCVPV-WYLXUSQVSA-N 340.426 1.317 30 40 EDEB O=C(O)c1ccc(C(=O)/C=C/c2cnc(N3CCOCC3)nc2)cc1 69704661 PVMHMHPTWSVLHR-LZCJLJQNSA-N 339.351 1.908 30 40 EDEB C=CCN(Cc1ccc(F)cc1C(=O)O)[C@@H]1CCS(=O)(=O)C1 563277494 MWQSSPGXZDVSPN-CYBMUJFWSA-N 327.377 1.699 30 40 EDEB Cc1cc(C)c2ncc(C#N)c(N3CC[C@@](O)(Cn4ccnn4)C3)c2c1 585789086 VBGLDCNKLQQPKQ-IBGZPJMESA-N 348.410 1.956 30 40 EDEB Cc1oncc1C(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1 253394192 AKPCBPMXPKNCSV-HAQNSBGRSA-N 327.344 1.765 30 40 EDEB COC(=O)c1nc(O)c(C#N)c(C(=O)OC)c1C(=O)c1ccccc1 5400318 JMZYKLPQESEVPN-UHFFFAOYSA-N 340.291 1.463 30 40 EDEB NC(=S)N/N=C1/C(=O)N(Cc2ccc(F)cc2)c2ccccc21 100494537 PFMJHBFKQYDXPD-XMHGGMMESA-N 328.372 1.910 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 103508165 CXTYIOQAVUQSEE-CYBMUJFWSA-N 326.331 1.569 30 40 EDEB Cc1nc(SCC(=O)N2CCC[C@@H](C(N)=O)C2)c(C#N)c(C)c1C 12523470 FPZUMNSRBXIUGU-CYBMUJFWSA-N 346.456 1.695 30 40 EDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@H](C)CN1CCOCC1 44940305 JHPREDCSYUUURN-CYBMUJFWSA-N 342.399 1.701 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)NC2CCCCCCC2)c1=O 29750047 PVFUFIURAVREDJ-UHFFFAOYSA-N 344.415 1.446 30 40 EDEB COc1ccc(N/C(N)=N\c2nc(=O)c3c([nH]2)CCC3)c(OC)c1 13571168 RWRFLEVNMREEDK-UHFFFAOYSA-N 329.360 1.334 30 40 EDEB C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)cc2)C1=O 4670567 AVUGMHLTUXDFQV-UKTHLTGXSA-N 331.349 1.908 30 40 EDEB C/C(=N\NC(N)=S)[C@@]1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-] 7813284 CEECGSWRBOXOBZ-MGMWDDNKSA-N 341.462 1.456 30 40 EDEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)CC 218355488 ONONZBFKZXZHQM-IPYPFGDCSA-N 325.361 1.799 30 40 EDEB N#CCN1CCN(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 73099569 HVZSBFSCYGNTHZ-UHFFFAOYSA-N 342.277 1.895 30 40 EDEB C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(C(C)C)C1 5060680 MDHVPMVDWIFFGB-ZDUSSCGKSA-N 329.400 1.798 30 40 EDEB N#C[C@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@@H]1c1ccccc1 19819331 HZQNMTWUUHTYIT-ZIAGYGMSSA-N 349.394 1.984 30 40 EDEB CN(C)C(=O)C1(n2ccnc2)CCN(Cc2ccccc2C#N)CC1 2055708232 VWBFFBPPDNFWRI-UHFFFAOYSA-N 337.427 1.834 30 40 EDEB CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1cccc(C#N)c1 7248747 BEKYMULINSLFKN-UHFFFAOYSA-N 347.371 1.957 30 40 EDEB C#Cc1cccc(N[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 57992028 OLOCOHZXVOKIQK-GFCCVEGCSA-N 343.408 1.754 30 40 EDEB Oc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c(O)c1 4853797 WSZYFBIXHMXLIY-QGMBQPNBSA-N 333.323 1.310 30 40 EDEB C=CCc1c(COC)nc(N2CCN(c3ccccn3)CC2)[nH]c1=O 22448720 OENKUQUNYIJUJK-UHFFFAOYSA-N 341.415 1.366 30 40 EDEB Cc1nnc(N2CCN(c3ccc4nncn4n3)[C@H](C)C2)c(C#N)c1C 69485941 XDPRWQZTLGKGNX-LLVKDONJSA-N 349.402 1.118 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@H]2CCN(C)[C@H](C)C2)CC1 91589276 MOWNVHRLPOTDLH-SQNIBIBYSA-N 349.523 1.093 30 40 EDEB C=C(Br)CNC(=O)NCCCNC(=O)c1occc1C 95960677 IVGLWXGANBVGQU-UHFFFAOYSA-N 344.209 1.916 30 40 EDEB CC/N=C(/NCCc1ccc2c(c1)CCO2)NCC(=O)N1CCCC1 95963051 WDMPZPFCPJXZPS-UHFFFAOYSA-N 344.459 1.342 30 40 EDEB COc1ccc(O)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1 409149309 BFFAUNBMRQMWCW-MEOLTGEWSA-N 326.352 1.932 30 40 EDEB C#CCCN1CCN(C(=O)CC2(N3CCOCC3)CCCC2)CC1 73228456 OCSQWNRPZWLLNO-UHFFFAOYSA-N 333.476 1.189 30 40 EDEB CC#CCNC(=O)Nc1ccc(C(=O)N=[S@](C)(=O)N(C)C)cc1 585119517 JLWKAEQESLYYKB-QHCPKHFHSA-N 336.417 1.546 30 40 EDEB CNC(=O)C[C@@]1(O)CCCN(c2nc3ccccc3c(C)c2C#N)C1 591620484 KWDYOIGWJGPHIV-IBGZPJMESA-N 338.411 1.882 30 40 EDEB COCCNS(=O)(=O)c1ccc(C#N)cc1N1C[C@H]2CCC[C@H]2C1 1615053391 OHRGOPCKYCEZDU-GASCZTMLSA-N 349.456 1.719 30 40 EDEB Cc1nnc2n1CCN(CC(=O)N(C)Cc1cc(C#N)ccc1F)C2 69617194 QFZONJHHGNGKGA-UHFFFAOYSA-N 342.378 1.072 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC1(N(C)C)CCCC1 47388302 UKRRZGRKDNOWLJ-UHFFFAOYSA-N 344.459 1.787 30 40 EDEB C[C@H]1CN(/C(N)=N/C(=O)c2cc(Cl)nc(Cl)c2)C[C@@H](C)O1 33374226 XRNCTGCZNCSMFF-OCAPTIKFSA-N 331.203 1.953 30 40 EDEB Cc1cc(N2CCCC2)nc(N2CCN(c3cccc(C#N)n3)CC2)n1 1888844471 REEPVVOWVXEZDU-UHFFFAOYSA-N 349.442 1.979 30 40 EDEB COc1cccc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@H]2[N+](=O)[O-])c1 100254651 ODXPHWKAPXKZOB-AAEUAGOBSA-N 346.343 1.495 30 40 EDEB NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 100428340 DILBMKTUHQVRBL-BQYQJAHWSA-N 346.364 1.871 30 40 EDEB C#CCNC(=O)CNC(=O)N[C@@H](C)CCc1ccc(OC(C)C)cc1 51745985 YLIPAIZDMYRBBU-HNNXBMFYSA-N 345.443 1.844 30 40 EDEB O/C(Cc1ccc(-n2cnnn2)cc1)=N\c1nc(-c2ccccn2)n[nH]1 53526804 YXSCWIQOIWSWLB-UHFFFAOYSA-N 347.342 1.673 30 40 EDEB CN(Cc1nnc(C2CC2)n1C)[C@H]1CCN(C[C@@H](C#N)CCC#N)C1 107355056 QNLFTUNUSRYARS-ZBFHGGJFSA-N 341.463 1.642 30 40 EDEB CN1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101319022 GDLRQEQKMWKSLJ-NZQCTYEBSA-N 342.417 1.095 30 40 EDEB CCc1ccc2nc(N=C3NCN(CCCOC)CN3)nc(C)c2c1 19320699 BPVOXRBSRREZTB-UHFFFAOYSA-N 342.447 1.934 30 40 EDEB Cc1cnn(C[C@H]2CN(CC(=O)Nc3sccc3C#N)CCO2)c1 71185930 YWKLRUDBFWRURN-CQSZACIVSA-N 345.428 1.464 30 40 EDEB N#CC1(NC(=O)CN(CCC(N)=O)c2ccc(F)cc2)CCCCC1 84404982 VFRLRYYELHQIPO-UHFFFAOYSA-N 346.406 1.850 30 40 EDEB N#CCN(CC#N)C(=O)CCN1CCCN(Cc2cccs2)CC1 69350266 SRVUIWYTBXGUSY-UHFFFAOYSA-N 345.472 1.522 30 40 EDEB CCCc1nc2c3cc(OC)c(OC)cc3n(CC#N)c(=O)n2n1 69350520 ZTYSIZCPBGSZDO-UHFFFAOYSA-N 327.344 1.537 30 40 EDEB C[C@@H]1CCCC[C@H]1NC(=O)CO/N=C(/N)CN1CCOC(C)(C)C1 69778085 VWDJBVBCTSNABJ-ZIAGYGMSSA-N 340.468 1.081 30 40 EDEB CN(Cc1noc(C2CC2)n1)[C@H]1CCN(C[C@H](C#N)CCC#N)C1 95402648 UXXLMBBNKJFZBU-ZFWWWQNUSA-N 328.420 1.897 30 40 EDEB Cc1oc(NC(=O)CN2CCN(C[C@@H](C)O)[C@H](C)C2)c(C#N)c1C 75129325 VHFWTNGURPCYEN-VXGBXAGGSA-N 334.420 1.094 30 40 EDEB COc1cc(C#N)ccc1OCCCC(=O)N1CCN(C)C[C@@H]1C 89937913 QSGMGPMSKWEVNZ-AWEZNQCLSA-N 331.416 1.888 30 40 EDEB COc1ccccc1OCC#CCNC(=O)c1cccn(C)c1=O 85558663 JAHLZXLEJKQYKK-UHFFFAOYSA-N 326.352 1.206 30 40 EDEB C[C@H](c1cccc(C#N)c1)N1CCN(Cc2nc(N(C)C)no2)CC1 225628533 FBFRYZZZORLXSS-CQSZACIVSA-N 340.431 1.886 30 40 EDEB N/C(=N/C[C@@H](c1ccc(Cl)cc1)n1cccn1)N1CCOCC1 81524969 FISVWVJIOWVHPH-HNNXBMFYSA-N 333.823 1.773 30 40 EDEB Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)n1 18183074 CZNVHGBXZXIXMT-UHFFFAOYSA-N 345.340 1.589 30 40 EDEB CCOC(=O)c1cc(=O)c2c(O)c(C[C@@H]3CO3)cc(C[C@@H]3CO3)c2o1 157832 XWPORILQNZQHJZ-VXGBXAGGSA-N 346.335 1.558 30 40 EDEB N#Cc1c(F)cccc1N1CCN(C(=O)c2nccnc2N)CC1 31400963 NJDUCYWLNBUNGL-UHFFFAOYSA-N 326.335 1.032 30 40 EDEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C2=COCCO2)c1 4871217 KPUDWMCZCYDVHK-UHFFFAOYSA-N 344.367 1.982 30 40 EDEB CN(CCC#N)C(=O)COC(=O)c1ccccc1Br 3282213 CYYBJLDJRGJIFN-UHFFFAOYSA-N 325.162 1.978 30 40 EDEB N#Cc1cccc(CNC[C@@H](O)COc2ccc3c(c2)OCO3)c1 63523672 HAPUJBFDJIBONK-OAHLLOKOSA-N 326.352 1.816 30 40 EDEB N#Cc1ccc(OCC(=O)N2CCC(Nc3cccnn3)CC2)cc1 69659967 KEAKNJDFWOSQTA-UHFFFAOYSA-N 337.383 1.830 30 40 EDEB CN(CC#N)S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-] 95939301 MXGZODGBYRQANW-UHFFFAOYSA-N 334.151 1.501 30 40 EDEB N#Cc1ccc(OCC[C@H]2CO[C@H]3CN(C4CCOCC4)C[C@@H]23)nc1 306129225 HXXHPMJXDYOSBE-SZMVWBNQSA-N 343.427 1.848 30 40 EDEB Cn1c(O)c(C(=O)/C=C/c2cnc(C(C)(C)C)s2)c(=O)n(C)c1=O 585086276 DLVBMXFNADOLKQ-VOTSOKGWSA-N 349.412 1.440 30 40 EDEB C=CCOc1ccccc1C(=O)NCc1nc([C@H]2CCOC2)n[nH]1 585131095 LRVSVSUQIPIZCF-LBPRGKRZSA-N 328.372 1.803 30 40 EDEB Cc1nc(C2CC2)nc(N2CCN(c3nccc(C#N)n3)CC2)c1C 1888842827 JNETUKKPJFQVGS-UHFFFAOYSA-N 335.415 1.959 30 40 EDEB CN(CCC#N)C(=O)CN(C)[C@H]1CCN(c2ccccc2Cl)C1=O 69776266 WKRBCJNMTWULRD-HNNXBMFYSA-N 348.834 1.749 30 40 EDEB CCOC(=O)c1csc([C@H](C#N)C(=O)CN2CCCOC2=O)n1 79063241 LXXJLQWWBSBZGB-SECBINFHSA-N 337.357 1.338 30 40 EDEB CCOc1cccc2c1OC[C@H](C(=O)[C@@H](C#N)C(=O)N1CCCC1)C2 102762978 HZGBBAMUTPTRNV-HUUCEWRRSA-N 342.395 1.968 30 40 EDEB COc1ccc(S(N)(=O)=O)cc1C(=O)OCc1ccc(C#N)cc1 10455278 YFBKLAQGCZZJET-UHFFFAOYSA-N 346.364 1.571 30 40 EDEB CCN1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101314850 SKXBOKJUOQMPIR-MMEFHMBZSA-N 338.454 1.346 30 40 EDEB CN1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101319036 HRDPHEXGKWOWPS-PUSDIMDNSA-N 338.454 1.346 30 40 EDEB Cc1cc(NC(=O)COc2ccc(C(N)=O)cc2)n(CCC#N)n1 65609699 VSBMUGDYUZWGEW-UHFFFAOYSA-N 327.344 1.222 30 40 EDEB N#Cc1ccc(N/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 408547067 KXFVQSWCGUJPNU-ZROIWOOFSA-N 336.307 1.726 30 40 EDEB N#Cc1ccccc1NC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 408620937 KQNJTBLRVBGTRZ-PNZLXGSGSA-N 347.374 1.550 30 40 EDEB COCCN/C(=N/[C@H](C)c1cccs1)NCCN(C)CCOC 84661289 INOKHFYJCCESHB-CQSZACIVSA-N 342.509 1.569 30 40 EDEB CC(C)(C)n1ncnc1CNC(=O)NCCOc1ccc(C#N)cc1 252507611 WPIWYUJYZLMVEI-UHFFFAOYSA-N 342.403 1.783 30 40 EDEB N#Cc1nc(NCCCCN2CCN(CCO)CC2)ccc1Cl 75612483 IHGHBIWHKPUEEU-UHFFFAOYSA-N 337.855 1.409 30 40 EDEB CCN(CC)S(=O)(=O)CCN/C(=N/C)N[C@H](C)c1ccccc1 81716413 QMMRLSUITJNCPJ-CQSZACIVSA-N 340.493 1.584 30 40 EDEB N#C[C@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@H]1c1ccccc1 19819329 HZQNMTWUUHTYIT-KGLIPLIRSA-N 349.394 1.984 30 40 EDEB CC[C@@H](C#N)N1CCN(c2ncc(Br)c(OC)n2)CC1 161460854 TUGRICJUUJTZNF-JTQLQIEISA-N 340.225 1.672 30 40 EDEB N#Cc1nccnc1N1CCN(c2ccc(NC(=O)C3CC3)nc2)CC1 2298048034 VTLLDUDSNXWYQB-UHFFFAOYSA-N 349.398 1.418 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 101314304 KXAFSTSSWMNRIG-NDCYMYPRSA-N 342.417 1.443 30 40 EDEB C=CCN1C(=O)NC(=O)[C@H]([C@H](O)c2cccc(Cl)c2Cl)C1=O 1461669 ZAECQWRKNJVNQQ-GXSJLCMTSA-N 343.166 1.907 30 40 EDEB COC(=O)C1=C(C(C)=O)[C@H](c2ccccc2Cl)N2NN=NC2=N1 3634039 ZHMGIUUGONGEEK-LBPRGKRZSA-N 333.735 1.954 30 40 EDEB CC(C)OCCCn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21 101034939 LWOPTZCCMHEIBT-UHFFFAOYSA-N 337.383 1.815 30 40 EDEB C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5 100208260 UZHSEJADLWPNLE-VLQPXKRTSA-N 327.380 1.301 30 40 EDEB Cc1cc(NC(=O)Cn2c(=O)n(C)c3ccccc32)n(CCC#N)n1 58282786 UPELZXLDMYQOHU-UHFFFAOYSA-N 338.371 1.397 30 40 EDEB N#Cc1ncn(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)n1 12925959 OPDLPQSVMACEBJ-UHFFFAOYSA-N 329.320 1.441 30 40 EDEB C=CCNS(=O)(=O)c1ccc(NC(=O)CCC(=O)OCC)cc1 4815476 JGURXLTUEQUNOH-UHFFFAOYSA-N 340.401 1.433 30 40 EDEB COc1cc(CNC(=O)C2(C#N)CCCCC2)ccc1OCC(N)=O 71824433 XDUSVIIDYXFARR-UHFFFAOYSA-N 345.399 1.650 30 40 EDEB C[C@@H](C(=O)Nc1ccccc1C#N)N1CCN(CC(C)(C)O)CC1 69663825 ULKRUTQQWGBDOD-AWEZNQCLSA-N 330.432 1.274 30 40 EDEB N#Cc1cc(S(N)(=O)=O)ccc1N1CCN(c2ccccc2)CC1 71893798 VQRPHEYAQCXRGU-UHFFFAOYSA-N 342.424 1.532 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@H]1c1cccc([N+](=O)[O-])c1 18176928 UHGPHMMVFKSICR-ZDUSSCGKSA-N 334.284 1.354 30 40 EDEB CN(C[C@@H](O)CN1CCOCC1)c1ccc(C(F)(F)F)c(C#N)c1 95944340 BHFYMTYVOWDDOR-CQSZACIVSA-N 343.349 1.706 30 40 EDEB CC(=O)N(Cc1noc(C)n1)[C@@H]1CCN(Cc2ccc(C#N)cc2)C1 89718322 MHSUBOOFYFPBGI-QGZVFWFLSA-N 339.399 1.873 30 40 EDEB CC(=O)N[C@]1(c2nc(C)cs2)CCN(c2cccc(C#N)n2)C1 548006456 XKVLYMIVJUVIJD-MRXNPFEDSA-N 327.413 1.960 30 40 EDEB N#Cc1cccc(NC(=O)C(=O)N[C@H]2CCN(C3CCCC3)C2)c1 78611833 LNCNEIAOECNTKC-HNNXBMFYSA-N 326.400 1.630 30 40 EDEB COCCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1 96183616 FFJHLGBXTZIKPN-YESZJQIVSA-N 329.400 1.053 30 40 EDEB CCCCCS(=O)(=O)N1CCN(Cc2ccc(C#N)o2)CC1 93363284 MUOJTNUCXHRDOC-UHFFFAOYSA-N 325.434 1.789 30 40 EDEB CNC(=O)C[C@@]1(O)CCCN(c2c(C#N)cnc3ccc(C)cc23)C1 591622724 XKQRHOJAMXHCPX-IBGZPJMESA-N 338.411 1.882 30 40 EDEB N#Cc1c[nH]c(C(=O)N2C[C@@H]3OCCN(Cc4ccccc4)[C@H]3C2)c1 89834986 NAZXMYHUZILOPY-ROUUACIJSA-N 336.395 1.612 30 40 EDEB C=C(C)Cn1c(N2C[C@@H](C)C[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C 808483 AAUAXYVXUBOEJQ-RYUDHWBXSA-N 331.420 1.482 30 40 EDEB N#Cc1ccc(OCCNC(=O)N2CC[C@H](N3CC=CC3)C2)cc1 101391058 TZMVMKXBCNNLPT-INIZCTEOSA-N 326.400 1.593 30 40 EDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1C[C@@H](C)[C@@H](N2CCOCC2)C1 107057710 BDTIQTYARGYGIF-VKJFTORMSA-N 343.427 1.505 30 40 EDEB C[C@@H]1CC(=O)C2=C(C1)[C@H]1O[C@@H]1[C@@]1(O)[C@@H](O)c3c(O)cccc3C(=O)[C@H]21 100061019 KALVKBCVJGXOKE-YHYDMALBSA-N 342.347 1.046 30 40 EDEB biogenic,in-vitro CN(C1CCN(CCOc2ccccc2C#N)CC1)S(C)(=O)=O 58406211 IIUUBQKJVNFCHC-UHFFFAOYSA-N 337.445 1.293 30 40 EDEB O=C(C#Cc1ccccc1)NCCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 110676736 QWBZOJPHFDLVRQ-RNIPGJKVSA-N 348.402 1.352 30 40 EDEB N#Cc1ccccc1OCCN1CCCC[C@@H]1C(=O)N1CCOCC1 66891916 RFUCVBUVAJIAOO-QGZVFWFLSA-N 343.427 1.650 30 40 EDEB Cc1nc(CN(C)C(=O)CNC(=O)c2ccc(C#N)cc2)cs1 96403425 HSFLPGHVTKVJPM-UHFFFAOYSA-N 328.397 1.712 30 40 EDEB N#Cc1ccc(NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)c([N+](=O)[O-])c1 24204341 MJNIWJYRYCAAQH-PBHICJAKSA-N 346.387 1.616 30 40 EDEB CC(=O)N1CCC[C@H](C(=O)N2CCc3c(CC#N)cccc3C2)C1 600780702 ULYHZRDUHNBGCF-KRWDZBQOSA-N 325.412 1.896 30 40 EDEB C=CCNC(=O)COc1ccc(S(=O)(=O)N(CC)CC)cc1C 28207601 JWZHAEMMYOAIKH-UHFFFAOYSA-N 340.445 1.707 30 40 EDEB COc1cc(/C=N/Nc2nnc(-c3ccccc3)c(=O)[nH]2)ccc1O 4158764 TXTVDLLPOQBSPE-VCHYOVAHSA-N 337.339 1.992 30 40 EDEB COc1ccc(C(N)=O)c(OCC(=O)Nc2sccc2C#N)c1 49890613 QYYHIOWNKYPODF-UHFFFAOYSA-N 331.353 1.745 30 40 EDEB N#C[C@]1(NC(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)CCSC1 67137050 SBSILDNRPUHSSU-CQSZACIVSA-N 344.356 1.305 30 40 EDEB CC(C)[C@H](Oc1ccccc1C#N)C(=O)OCCN1CCOC1=O 71822559 UHTPZKSCKGTIQD-HNNXBMFYSA-N 332.356 1.957 30 40 EDEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2C)c1 32501603 NYWDGACJOVQYSB-MMEFHMBZSA-N 338.454 1.264 30 40 EDEB C#CCOc1ccc(NC(=O)NC[C@H](C)CN2CCN(C)CC2)cc1 96434746 CBGMZPNFEYSDDD-INIZCTEOSA-N 344.459 1.704 30 40 EDEB C[C@@H](OC[C@@H](O)CNC(=O)c1ccc(C#N)cn1)c1ccccc1 95393954 PYSLCTNJQKFXMY-CJNGLKHVSA-N 325.368 1.822 30 40 EDEB C#Cc1cccc(N(C)C(=O)c2cc(C)ccc2S(N)(=O)=O)c1 95981697 QXEJDAQVCZUEMH-UHFFFAOYSA-N 328.393 1.900 30 40 EDEB COc1ccc(C2=NN(C(=O)CC#N)[C@](O)(C(F)(F)F)C2)cc1 408563919 SEWHODVWKAFVQQ-CYBMUJFWSA-N 327.262 1.796 30 40 EDEB Cn1cc(CN[C@@H]2CCS(=O)(=O)C2)c(-c2ccc(C#N)cc2)n1 195552824 WTQCRKOZDGTKEP-OAHLLOKOSA-N 330.413 1.235 30 40 EDEB C=CCOC(=O)c1ccc(-c2ccc(C=Nn3nnnc3N)o2)cc1 252427019 RJHJJUKAXKSJDI-UHFFFAOYSA-N 338.327 1.740 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)c2ccc(Cl)s2)c1=O 29750068 LZBQMCXLBUTMOD-UHFFFAOYSA-N 335.772 1.814 30 40 EDEB O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccco2)c2ccccc21 18201184 HAWILBZHHDXMIY-NSHDSACASA-N 333.303 1.821 30 40 EDEB N#Cc1cccc(OCc2ccc(S(=O)(=O)N3CCOCC3)o2)c1 38489417 FNYYHPNFERLWFP-UHFFFAOYSA-N 348.380 1.751 30 40 EDEB CC/N=C(/NCc1nncn1C)NCC(C)(C)CC1CCOCC1 97022028 NJVGMUATZGOJSI-UHFFFAOYSA-N 336.484 1.713 30 40 EDEB COC(=O)[C@@]1(CC(=O)c2ccc(C)cc2)N=C(S)NC(=O)[C@H]1C#N 6487098 XUQJUIISTGBKCL-BZNIZROVSA-N 345.380 1.035 30 40 EDEB N#Cc1ccc(OCCNC(=O)c2ccccc2-n2ccnn2)cc1 97371784 WFJAYTNNUKMZSM-UHFFFAOYSA-N 333.351 1.948 30 40 EDEB N#Cc1ccc(Cn2nc3cnccn3c2=O)c(Br)c1 97376705 UAZSWYCOXZJPNW-UHFFFAOYSA-N 330.145 1.573 30 40 EDEB C=CCNC(=O)COc1ccc(S(=O)(=O)N(C)C)cc1Cl 28207846 TVZMPPVNVJWYNT-UHFFFAOYSA-N 332.809 1.271 30 40 EDEB N#CC1(NC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)CCCC1 16278103 GECJOLDSOIZAGG-UHFFFAOYSA-N 330.319 1.595 30 40 EDEB C=CCN1C(=O)C(=O)N(Cc2csc(-c3ncccn3)n2)C1=O 69509123 KQMZEBZBBSBYLF-UHFFFAOYSA-N 329.341 1.077 30 40 EDEB CCCCS(=O)(=O)/N=C(\O)c1cc(S(C)(=O)=O)ccc1C 42344949 LDLADCVJXQHLJS-UHFFFAOYSA-N 333.431 1.833 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 95947060 MIEFWRRSQBVYJX-MRXNPFEDSA-N 332.429 1.413 30 40 EDEB C=CCNC(=O)CN1CCN(C[C@H](O)c2ccccc2Cl)CC1 95949336 VXSMHNPWNFPYMJ-INIZCTEOSA-N 337.851 1.293 30 40 EDEB C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccco1 408708715 LJICNZVSZZQEAB-UHFFFAOYSA-N 327.340 1.450 30 40 EDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@]1(N)C#N 218201375 YYRXNZLCIMNUES-TUAOUCFPSA-N 329.219 1.571 30 40 EDEB Cc1ccn(CC(=O)Nc2cc([N+](=O)[O-])ccc2F)c(=O)c1C#N 185031994 BGVUUVKBGAAVQY-UHFFFAOYSA-N 330.275 1.714 30 40 EDEB CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O 139560976 PNEJKEMEWVZHGX-SNVBAGLBSA-N 328.365 1.677 30 40 EDEB Nc1nnnn1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 259844 WGMJWJGWALZZGT-GIDUJCDVSA-N 333.695 1.959 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 5488731 BWVZMJNUGVSKPH-DCMULQSBSA-N 344.845 1.961 30 40 EDEB Cn1ccnc1[C@@](O)(CCNc1ncccc1C#N)C(F)(F)F 40527841 GCYJOHSZPDXXIA-ZDUSSCGKSA-N 325.294 1.939 30 40 EDEB Cn1c(=O)c2c(nc(Cl)n2Cc2ccc(C#N)cc2)n(C)c1=O 794840 VZSSXMLXFLYGEB-UHFFFAOYSA-N 329.747 1.007 30 40 EDEB COc1cc(C#N)c(NC(=O)CN(C)C2CCN(C)CC2)cc1OC 1422830 DVNMTJRQZZYPNW-UHFFFAOYSA-N 346.431 1.540 30 40 EDEB Cc1cc(C(=O)[C@H](C#N)C(=O)NC2CCCC2)ccc1-n1cncn1 102708144 PVJBXZAXXROOTL-HNNXBMFYSA-N 337.383 1.957 30 40 EDEB Cc1nnnn1-c1cccc(NCC(=O)NC2(C#N)CCCCC2)c1 29688864 QQUQIQRORDTQTR-UHFFFAOYSA-N 339.403 1.725 30 40 EDEB CC[C@H](OC)/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2 62674645 YAWMHNDMCGJLLA-NSHDSACASA-N 329.374 1.918 30 40 EDEB C=CCN(Cc1nc(N)c2ccccc2n1)[C@@H]1CCS(=O)(=O)C1 96008414 HQNKTHKPZGIDFL-GFCCVEGCSA-N 332.429 1.387 30 40 EDEB CC(=O)N1CCC[C@H]1[C@H]1CCCN1CC(=O)NC1(C#N)CCCC1 69947805 WWEQVPVLSLZAMH-CVEARBPZSA-N 332.448 1.414 30 40 EDEB N#Cc1ccccc1OCCN1CCN(C(=O)c2ccoc2)CC1 71821740 ZNRXWVXTWSDEKV-UHFFFAOYSA-N 325.368 1.988 30 40 EDEB C=CCN(C(=O)c1cc2ccccc2c(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1 71821883 AFMTZGIJEWKYBW-CYBMUJFWSA-N 346.408 1.343 30 40 EDEB C[C@H](O)CN1CCN(C(=O)c2cn(CC#N)c3ccccc23)CC1 75602973 MYVVERHNOOSQNZ-AWEZNQCLSA-N 326.400 1.303 30 40 EDEB CCOC(=O)[C@@H]1C[C@](C)(C=O)CN1S(=O)(=O)c1ccc(C)cc1 219775837 YSSONPLPBDQWSO-HOCLYGCPSA-N 339.413 1.526 30 40 EDEB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C3(C#N)CC3)cc2)C1 222558348 QAUJXHMXKOANQJ-CYBMUJFWSA-N 347.440 1.852 30 40 EDEB C#CCN(CC(F)(F)F)S(=O)(=O)c1ccc(N(C)C(C)=O)cc1 96427761 CIBHOXHUDQYGEB-UHFFFAOYSA-N 348.346 1.856 30 40 EDEB N#Cc1ccc(N2CCN(c3cc(-n4cccn4)ncn3)CC2)nc1 1888870092 ORKZOUROQSCUMM-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB N#Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)C2CC2)cc1 40139311 SBTJIFFQPPCNEI-UHFFFAOYSA-N 347.440 1.770 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(Cc2noc(-c3ccsc3)n2)c1=O 40543298 QZDOTNCRKXDCCB-UHFFFAOYSA-N 341.352 1.376 30 40 EDEB C=CCn1c(=O)c(C(=O)NC(=O)OCC)cn(C2CCCCC2)c1=O 1625036 BNLCKZWCWKQORR-UHFFFAOYSA-N 349.387 1.588 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCCC2)cc1 58197671 YKBPKZKJIOLIAE-MRXNPFEDSA-N 347.440 1.724 30 40 EDEB N#Cc1ccc(OC[C@@H](O)CN2CCN(c3nccs3)CC2)cc1 29440723 RNPBNWAJUWPLQU-HNNXBMFYSA-N 344.440 1.577 30 40 EDEB C[C@@H]1CCC[C@H](NC(=O)CN2CCN(C[C@H](C#N)CCC#N)CC2)C1 66586371 QWAZDGGAKLCXON-SQNIBIBYSA-N 345.491 1.742 30 40 EDEB Cc1cc(C)n(Cc2cccc(/C(N)=N/OC[C@@H]3CCOCO3)c2)n1 97162115 JUIXDMXIQHVOTJ-KRWDZBQOSA-N 344.415 1.948 30 40 EDEB N#Cc1ccc(S(=O)(=O)NC[C@]2(O)CCCc3occc32)cc1 1565523744 ZUXCOHUCSCTWRQ-MRXNPFEDSA-N 332.381 1.654 30 40 EDEB C=C[C@@H](C)NC(=O)N1CCN(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1 334050081 VCYZFAJCWKSBSB-OWCLPIDISA-N 336.480 1.393 30 40 EDEB C#CC[N@+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H](O)C2 252460982 JQICIHDXPAIITB-FBGLYXIBSA-N 344.431 1.050 30 40 EDEB biogenic COc1ccc(C#N)cc1NC(=O)N1CC[C@@H](Cn2ccnn2)C1 596709036 UIIJPZNWAQHIAQ-CYBMUJFWSA-N 326.360 1.712 30 40 EDEB C=CCC1(O)CN(S(=O)(=O)c2ccc(-c3coc(C)n3)cc2)C1 1616037693 DZOMVEBBJYOMBI-UHFFFAOYSA-N 334.397 1.962 30 40 EDEB C/N=C1/S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C(=O)N1C 13424406 UUXTVIFAWUCWPK-ZJHKSBSXSA-N 336.369 1.691 30 40 EDEB C=CCN1CCN([C@H](CCCC)c2nnnn2C[C@@H]2CCCO2)CC1 19502129 BGICORVRWRUROY-DLBZAZTESA-N 348.495 1.887 30 40 EDEB CN(CCC#N)C(=O)CSc1nnc(NCC(F)(F)F)s1 57773268 BOTCRAKKEZILAT-UHFFFAOYSA-N 339.368 1.976 30 40 EDEB CCOC(=O)C1=C(C)N/C(=N\[N+](=O)[O-])N[C@@H]1c1ccc2c(c1)OCO2 107689464 RTBOYRRKZQYJDZ-CYBMUJFWSA-N 348.315 1.034 30 40 EDEB Nn1cnnc1N/N=C/c1ccc(I)cc1 4580506 XWFWINURXYIZBL-LFYBBSHMSA-N 328.117 1.043 30 40 EDEB C/C(=N\NC(=S)NC[C@@H]1CCCO1)c1ccc2c(c1)OCCO2 6685529 NWWDMROGCBVOJR-FHXOWUIVSA-N 335.429 1.825 30 40 EDEB N#CC1(NC(=O)CNc2ccccc2CN2CCOCC2)CCCC1 75572702 BSRUHHOGKVCVGG-UHFFFAOYSA-N 342.443 1.883 30 40 EDEB COc1ccc(O)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 409176174 JKOZGBMFMXEINK-LBESNKSESA-N 338.363 1.788 30 40 EDEB COC(=O)COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1 409099185 QTSJXXYSKBUSFU-RQZCQDPDSA-N 330.300 1.988 30 40 EDEB Cc1cccc(NC[C@@H]2CCN([C@@H](C)C(=O)N(C)CCC#N)C2)n1 97200897 XTUORLSABZLMKQ-HOTGVXAUSA-N 329.448 1.884 30 40 EDEB CNS(=O)(=O)c1ccc(CNC(=O)C#Cc2ccccc2)s1 96446767 GGQCGNBYFKEAAI-UHFFFAOYSA-N 334.422 1.324 30 40 EDEB N#Cc1cc2c(nc1N1CCC(N3CC[C@H](O)C3)CC1)CCCC2 596541584 ZNYKCJDNCNVLMK-KRWDZBQOSA-N 326.444 1.867 30 40 EDEB C=CCN1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O 138013580 LNSZCHNPWZTODN-YGTYGHESSA-N 339.395 1.249 30 40 EDEB N#CCCn1ncc2c(N3CCN(Cc4cccnc4)CC3)ncnc21 97200339 IZKZSHVDVNRQAH-UHFFFAOYSA-N 348.414 1.457 30 40 EDEB CC1(C)NC(=O)N(CC(=O)OCc2cn3ccccc3c2C#N)C1=O 22410595 MKGYLOVWMNKTAS-UHFFFAOYSA-N 340.339 1.185 30 40 EDEB CNc1ccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1[N+](=O)[O-] 23425034 CPFZIGVSIDMPFP-DRDHIDPGSA-N 330.296 1.865 30 40 EDEB Cc1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)c(C#N)c1C 26776139 KLTMGEWVVPTPNO-UHFFFAOYSA-N 341.337 1.860 30 40 EDEB COc1c([C@H]2CCCN2CC(=O)NC2(C#N)CCCC2)c(C)nn1C 72253648 LXJIQMKMZWKXJJ-CQSZACIVSA-N 345.447 1.827 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccccc1[N+](=O)[O-] 100231460 NBPCIVDKMLSMAG-PSUJPXMQSA-N 337.335 1.982 30 40 EDEB C=CCN(C(=O)c1cn2ccc(C)cc2n1)[C@@H]1CCS(=O)(=O)C1 58344111 USHNAQFOHWNPIQ-CYBMUJFWSA-N 333.413 1.458 30 40 EDEB CC1(C)CC(=O)C=C(N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1 6652338 GNBATZXCPVPCRF-CVEARBPZSA-N 334.372 1.852 30 40 EDEB C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C1=O 409125929 DHIOMVQNWCLCNQ-YRNVUSSQSA-N 332.312 1.237 30 40 EDEB CCn1nc(C)c(CNC(=O)C(=O)Nc2ccc(C#N)cc2)c1C 67597111 DRQKLRMHEXLRSX-UHFFFAOYSA-N 325.372 1.646 30 40 EDEB C#CCNC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCCC2)c1 8193510 CVXLMQPMJDLMGU-UHFFFAOYSA-N 336.413 1.279 30 40 EDEB CN(C)[C@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)c1ccccc1 71841335 BIDOVQPSEYZZAC-IBGZPJMESA-N 349.438 1.905 30 40 EDEB C[C@@H]1CN(Cc2nc3ccccc3c(=O)n2CC#N)CC(C)(C)O1 71831060 LVHYXGVBOMGREY-CYBMUJFWSA-N 326.400 1.919 30 40 EDEB NC(=S)N/N=C/c1cccc(OS(=O)(=O)c2ccccc2)c1 408890019 MPMPNIFCLCPFIK-MHWRWJLKSA-N 335.410 1.621 30 40 EDEB C[C@@]1(C(=O)O)CCCN1S(=O)(=O)Cc1cc(C#N)ccc1F 526059458 PBGPXDIETQPUSI-AWEZNQCLSA-N 326.349 1.466 30 40 EDEB C=CCNS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 223239763 XIFXMJDSNJFAAL-UHFFFAOYSA-N 338.414 1.563 30 40 EDEB COc1ncnc2c1CN(CC(=O)Nc1sccc1C#N)CC2 97201793 ACGCCBLURACGRI-UHFFFAOYSA-N 329.385 1.415 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)CC 242592236 ONONZBFKZXZHQM-UMVBOHGHSA-N 325.361 1.799 30 40 EDEB C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)c1nnc2n1CCCCC2 48272627 ZRQUAXMUTAHDFN-GFCCVEGCSA-N 345.428 1.916 30 40 EDEB N#Cc1nccnc1N1CC(n2nc(-c3ccccc3)ccc2=O)C1 1775972683 RAMMPAZHIQJWNE-UHFFFAOYSA-N 330.351 1.633 30 40 EDEB CCOc1ccc(-n2ccn3c(SCC#N)nnc3c2=O)cc1 46047735 RQSYDFVNMXYYNP-UHFFFAOYSA-N 327.369 1.895 30 40 EDEB N#Cc1ccnc(N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)n1 2298034804 XVJDNCHPUOMKHK-GFCCVEGCSA-N 335.358 1.822 30 40 EDEB O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCCO3)n1nnnc1N2 32679801 ZEZGERLJQRQFKZ-HNNXBMFYSA-N 325.328 1.466 30 40 EDEB CCOC1(OCC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(OC)cc3)[C@@]12C#N 103010477 UFUMKBVNIAIPLX-HYVNUMGLSA-N 340.383 1.910 30 40 EDEB C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 4498595 HCTAVIQLQDQUDK-UHFFFAOYSA-N 326.393 1.529 30 40 EDEB O=S(=O)(O)C1=C/C(=N/Br)C=C/C1=N\Br 104224506 PYUYFOXLBHGONU-LUZURFALSA-N 343.984 1.830 30 40 EDEB O=C[C@@]12O[C@@H]3CC[C@@H]4[C@H]3[C@@H]1[C@@H]1[C@@H]3[C@@H]2[C@H]2CC[C@@H]5O[C@@](C=O)([C@@H]3[C@H]52)[C@H]41 104294885 CEPZFXRNVYYPKD-DQJUHBMASA-N 326.392 1.463 30 40 EDEB O=c1[nH]c2ccccc2n1C/C(O)=N/c1nc(-c2ccccn2)n[nH]1 58323180 JLPZGLOAECXLPF-UHFFFAOYSA-N 335.327 1.798 30 40 EDEB Cc1nn(CC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)c(=O)c(C#N)c1C 7384899 CRXDVHPPKYBOPR-YGRLFVJLSA-N 345.403 1.136 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nccs2)CC1 95432376 VUWNAVRZAOAVGW-UHFFFAOYSA-N 348.453 1.521 30 40 EDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)C1CC1 95915230 IUIJJJTVQKVGAS-CRQJOFGKSA-N 336.438 1.698 30 40 EDEB CCS(=O)(=O)N(C)C1CCN(c2ccc(F)cc2C#N)CC1 96456191 PXMMTYJNXXVAHW-UHFFFAOYSA-N 325.409 1.948 30 40 EDEB CCCc1n[nH]c([C@H]2CN(C(=O)c3ccc(C#N)c(C)n3)CCO2)n1 76046049 XUKJLQWUAXUSCX-CQSZACIVSA-N 340.387 1.546 30 40 EDEB CCOc1cccc(/C=N\Nc2nc(=O)cc(C(=O)OC)s2)c1O 5386855 XUSXHZCWHOCITG-PXNMLYILSA-N 349.368 1.840 30 40 EDEB COc1ccc2nc(NC3=NCN(CCS)CN3)nc(C)c2c1 19330917 HAXJACZKRDIYBD-UHFFFAOYSA-N 332.433 1.465 30 40 EDEB C=CCNC(=O)N1C[C@@H]2CN(c3ncnc4c3ncn4CC)C[C@H]2C1 1888876295 KOWMHHPPMRJJLW-STQMWFEESA-N 341.419 1.110 30 40 EDEB O=C1C2=C(Nc3nnnn3[C@@H]2c2ccc(O)c(O)c2)c2ccccc21 12349184 AJXJBPANLZAJJE-OAHLLOKOSA-N 333.307 1.707 30 40 EDEB COC[C@H]1CCCN(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)C1 92618662 OYZIHKZXNWPGMY-IRXDYDNUSA-N 336.480 1.037 30 40 EDEB N#Cc1ccc(Cl)cc1NC(=O)CN1CCC[C@@H](CC(N)=O)C1 72309468 RSHRSNMRCBYGMQ-NSHDSACASA-N 334.807 1.738 30 40 EDEB COCCN1C[C@H](C(=O)[C@@H](C#N)C(=O)c2cc(C)cc(C)c2)CC1=O 102765805 ASHAOKIDOCNYHX-CVEARBPZSA-N 342.395 1.690 30 40 EDEB Cc1ncsc1C(=O)NCCNc1nc2ccccn2c1C#N 96007361 GEEYPPHYOVCQHK-UHFFFAOYSA-N 326.385 1.813 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C 5375302 OFFYEAAKZXVEHA-JJLJGCLUSA-N 338.454 1.925 30 40 EDEB CCCn1c(N)c2c(=O)n(CCC)c3c(c2c(C#N)c1=O)CCC3 68754896 YDBKNUFRSCIUHP-UHFFFAOYSA-N 326.400 1.926 30 40 EDEB CN(C)S(=O)(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1 68941435 NZDKPVOBPIUQNK-LBPRGKRZSA-N 326.397 1.062 30 40 EDEB Cc1ccc(Cc2nnn(C[C@H](O)COc3ccc(C#N)cc3)n2)cc1 193427774 MMOCNFCCZCMFJO-KRWDZBQOSA-N 349.394 1.884 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1 226694131 YQOIWXXWIRRNJQ-IDQHOZNCSA-N 341.323 1.832 30 40 EDEB COCCC(=O)N1Cc2cccn2C[C@@H](Oc2ccc(C#N)cn2)C1 247849566 OCWPKMBQMZBXJF-MRXNPFEDSA-N 340.383 1.581 30 40 EDEB C=CCn1c2cc(C)sc2c2cnn(CC(=O)N(C)C)c(=O)c21 12113567 KRNGYHXAPSBQOY-UHFFFAOYSA-N 330.413 1.995 30 40 EDEB Cc1noc(C)c1CCC(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225798486 AJHYPOPRUFLQQY-CYBMUJFWSA-N 341.371 1.566 30 40 EDEB COCCN1CC2(CCC1=O)CCN(C(=O)C1(C#N)CCCC1)CC2 1565544884 UJFRCZSRBUGLPE-UHFFFAOYSA-N 347.459 1.948 30 40 EDEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@H]([N+](=O)[O-])[C@H]2c1ccc(F)cc1 100255103 BTIDZZARYVEUPE-CMPLNLGQSA-N 334.307 1.626 30 40 EDEB Cc1noc([C@H]2CCCN(C[C@H](O)COc3ccc(C#N)cc3)C2)n1 52862294 HGACTLXXQHSRKL-HOTGVXAUSA-N 342.399 1.869 30 40 EDEB N#Cc1ccc(N2CCCN(C(=O)NC[C@@H]3CCOC3)CC2)cc1 47068022 FJVHENHNKABCHV-INIZCTEOSA-N 328.416 1.816 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCOCC23CCCC3)CC1 104354945 LDMRUDMECYPCKC-QGZVFWFLSA-N 348.491 1.324 30 40 EDEB N/C(=N/C[C@H]1CCCO1)NCc1ccccc1CN1CCOCC1 58154491 FAUZLUSHHWAFAS-QGZVFWFLSA-N 332.448 1.102 30 40 EDEB C=CCO[C@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1 58355821 VMMCMTKOERQBSB-GFCCVEGCSA-N 338.354 1.840 30 40 EDEB N#Cc1ccc(OC[C@H](O)CN2CCC(c3cn[nH]c3)CC2)cc1 65590216 WCCWBCIFRYAJMU-QGZVFWFLSA-N 326.400 1.901 30 40 EDEB Cc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2c1c(=O)[nH]c(=O)n2C 6940608 NAXVHAAGILDPJD-AWEZNQCLSA-N 337.379 1.947 30 40 EDEB Cc1n[nH]c([C@@H]2CN(CC(=O)N(C)C3(C#N)CCCCC3)CCO2)n1 72300101 SADLYBLDQZRLPS-AWEZNQCLSA-N 346.435 1.171 30 40 EDEB CC/N=C(/NCCc1cnn(C)c1C)NCc1ccc2c(c1)OCO2 95975857 QQAKOVCFCWBKDW-UHFFFAOYSA-N 343.431 1.755 30 40 EDEB C#CCCN1CCN(C(=O)[C@H]2CCCC[C@@H]2C(=O)N2CCCC2)CC1 78999638 VREUQYCWHBBKGF-ROUUACIJSA-N 345.487 1.583 30 40 EDEB N#Cc1cc(N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)ccn1 225823292 MSKIFWQYJBLHFB-MRXNPFEDSA-N 334.445 1.784 30 40 EDEB N#Cc1ccc(C(=O)N2Cc3nccn3C[C@H](Cn3cccn3)C2)cc1 96067065 DXJDBJCDRURYML-INIZCTEOSA-N 346.394 1.924 30 40 EDEB N#Cc1ccc(C(=O)NC[C@@H]2Cn3nnc(-c4ccoc4)c3CO2)cc1 96199207 IIECQLRVTHSBNN-OAHLLOKOSA-N 349.350 1.739 30 40 EDEB COc1ccc(C#N)cc1NC(=O)N1CC[C@H](Cn2ccnn2)C1 596709037 UIIJPZNWAQHIAQ-ZDUSSCGKSA-N 326.360 1.712 30 40 EDEB CS(=O)(=O)c1cccc(S(=O)(=O)/N=C(\O)c2cccs2)c1 54487110 NJFZWAOBPNTJAV-UHFFFAOYSA-N 345.423 1.845 30 40 EDEB N#Cc1ccc(N2C[C@@H]3[C@H](CCN3c3nccn4nccc34)C2)nc1 1889148830 FMJFRVXPKVABGW-GDBMZVCRSA-N 331.383 1.711 30 40 EDEB CC1(C)CC(NS(C)(=O)=O)CC(C)(C)N1OC(=O)c1ccco1 33610 FAUNNPLJQLJSHN-UHFFFAOYSA-N 344.433 1.922 30 40 EDEB Cc1nnc(N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)n1N 4199613 IGIDYXIZQWSLIM-WLRTZDKTSA-N 340.141 1.417 30 40 EDEB N#C[C@]12C(N)=NC(=O)[C@]1(C#N)[C@H]2C(=O)c1ccc(Br)cc1 100243339 OADMINUTWYYZFK-BPNCWPANSA-N 343.140 1.179 30 40 EDEB C=C1C[C@]23C[C@]1(O)CC[C@H]2[C@@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O 100006648 IXORZMNAPKEEDV-PATCQTJASA-N 346.379 1.027 30 40 EDEB in-vitro N#Cc1cccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCCC2)c1 58197252 WFRBXHZDUHVGCT-MRXNPFEDSA-N 347.440 1.724 30 40 EDEB C=CCNC(=O)CSc1nc(-c2ccc(OC)cc2OC)n[nH]1 58193057 NKEZJRWAUFJVBX-UHFFFAOYSA-N 334.401 1.883 30 40 EDEB CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1 44937333 SAVQVEZIGBLABA-UHFFFAOYSA-N 341.820 1.358 30 40 EDEB CC(=O)Nc1cccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1 3535442 IAYMMZSLFRDXES-QGZVFWFLSA-N 331.372 1.856 30 40 EDEB Cc1cc(=O)c(O)c(CN2CCN(c3ncccc3C#N)CC2)o1 71280552 HQVRVIDLTWBGGR-UHFFFAOYSA-N 326.356 1.243 30 40 EDEB C=CC[N+](C)(C)CCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 5885721 CMPFDMJNTIZEDA-UHFFFAOYSA-O 334.440 1.342 30 40 EDEB COCC(=O)N1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1 67368316 WWHJKQLUTDOHNB-UHFFFAOYSA-N 327.306 1.872 30 40 EDEB O=C(O)c1ccccc1/C=N\NC(=S)N[C@H]1CN2CCC1CC2 34714610 TYIIYEFESLNGSO-DUPVFGOHSA-N 332.429 1.277 30 40 EDEB CC(C)(CNc1ccc(C#N)cc1[N+](=O)[O-])N1CCS(=O)CC1 77210051 BNTLRMYDIFHGLS-UHFFFAOYSA-N 336.417 1.721 30 40 EDEB C=C(Br)CNC(=O)N1CCCN(C(=O)C2CC2)CC1 97103017 AGBGVPIWPABEFW-UHFFFAOYSA-N 330.226 1.549 30 40 EDEB C#CCSCCNC(=O)N1CCN([C@H](C)c2ccccn2)CC1 96503151 FVKODNYTHKFVOA-OAHLLOKOSA-N 332.473 1.836 30 40 EDEB CN1CC[C@@H](NC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C1=O 96435472 LBPMXVTWRILUNC-LLVKDONJSA-N 326.278 1.929 30 40 EDEB Cc1nn(-c2ccccc2)cc1CCC/N=C(/N)N1CCOCC1 252509139 YCZLOMQKOWJSCC-UHFFFAOYSA-N 327.432 1.760 30 40 EDEB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O)C1CC1 58193044 PABUXPAMGWWOBX-BBATYDOGSA-N 340.383 1.240 30 40 EDEB CN(c1nc2c(cc1C#N)CCC2)C1CN(c2ccc3nncn3n2)C1 585592622 LIGMFHQUAQOBEU-UHFFFAOYSA-N 346.398 1.205 30 40 EDEB Cc1[nH]c(=O)nc(SCC(=O)NCc2ccccc2F)c1C#N 32776417 MLPOOSBPWITLCQ-UHFFFAOYSA-N 332.360 1.498 30 40 EDEB COc1ccc(C(=O)NCC(=O)O/N=C(\N)c2ccc(F)cc2)cc1 41157948 QRZHNTSKZRALLQ-UHFFFAOYSA-N 345.330 1.428 30 40 EDEB C[N+]1(CC(=O)c2ccc(I)cc2)CCOCC1 1667003 NLXZRUPTQHMMIJ-UHFFFAOYSA-N 346.188 1.951 30 40 EDEB Cc1cc2c(c(SC/C(N)=N/OC(=O)c3ccco3)n1)C(=O)OC2 4698434 OKCWKNJPYBJYGQ-UHFFFAOYSA-N 347.352 1.875 30 40 EDEB Cc1noc([C@@H](C)N2CCN(c3nnc(C)c(C)c3C#N)CC2)n1 69393971 UECPUQCJTBFNEX-GFCCVEGCSA-N 327.392 1.540 30 40 EDEB COCCOc1ncccc1CNC(=O)CNc1ccc(C#N)cc1 69442129 GDJYMFZHNGMMAE-UHFFFAOYSA-N 340.383 1.707 30 40 EDEB CC/N=C(/NCCc1ccc(C)c(OC)c1)NCc1nncn1CC 95406147 ICWMEDIZAPORBH-UHFFFAOYSA-N 344.463 1.913 30 40 EDEB CCOC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C 5650673 SRVFFFJZQVENJC-BFHYXJOUSA-N 342.436 1.010 30 40 EDEB biogenic N#CCCN(C(=O)Cn1nnc2ccccc2c1=O)c1ccccc1 31712472 HBFSIQFVSGHIMP-UHFFFAOYSA-N 333.351 1.738 30 40 EDEB CN([C@]1(C#N)CCOC1)S(=O)(=O)Cc1cc(Cl)ccc1F 194701180 IIAGLLIBGIOZDV-ZDUSSCGKSA-N 332.784 1.923 30 40 EDEB Cc1cc(NC(=O)C[n+]2cccc(C(N)=O)c2)ccc1Br 13135260 RKLDQWHERDDCNF-UHFFFAOYSA-O 349.208 1.783 30 40 EDEB C=CCNC(=O)c1cn(C[C@@H]2CC(=O)N(Cc3ccccc3)C2)nn1 1888860415 AUSNGSZSBXYQHP-OAHLLOKOSA-N 339.399 1.243 30 40 EDEB CSc1ncc(C#N)c(N2CCN(Cc3ccccc3)C(=O)C2)n1 1150136696 SERAKNZRUMKYLC-UHFFFAOYSA-N 339.424 1.919 30 40 EDEB C#CCNC(=O)CN1CCCN(C(=O)/C=C/c2ccc(F)cc2)CC1 69892839 ZZTFWZVXNCIRRZ-RMKNXTFCSA-N 343.402 1.123 30 40 EDEB C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CC)s1 79285856 KAJHSBXCPYCVQS-NSHDSACASA-N 349.499 1.674 30 40 EDEB COc1ncnc2c1CN(CC(=O)N(C)C1(C#N)CCCCC1)CC2 97202130 KNPHXVIARFWKAJ-UHFFFAOYSA-N 343.431 1.528 30 40 EDEB N#Cc1cn(Cc2ccc(N3CCCCCC3)nc2)c(=O)nc1O 48325388 GCUDAOUEZFRUAJ-UHFFFAOYSA-N 325.372 1.644 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C 5489810 HYEOWIXKVZCSTD-PSVJWRSCSA-N 338.454 1.925 30 40 EDEB Cn1cc(CN2CCCN(C(=O)Cc3ccc(C#N)cc3)CC2)cn1 69773620 GVAXPCFZZBVKMX-UHFFFAOYSA-N 337.427 1.569 30 40 EDEB N#Cc1c(N2CCC[C@@H]2C(=O)N2CCSCC2)nc2ccccn12 97082460 GEJQPWHWBIOASZ-CYBMUJFWSA-N 341.440 1.750 30 40 EDEB C=C(C)C[C@H](C)C(=O)N1CCN(C[C@@H]2CCCS2(=O)=O)CC1 585128556 FKUJGAVPIUODOM-GJZGRUSLSA-N 328.478 1.310 30 40 EDEB C#CCCC1(CCC(=O)N2CCC(O)(C3(C(=O)O)CCC3)CC2)N=N1 1616031579 ORFGIZMDEIXXPK-UHFFFAOYSA-N 347.415 1.951 30 40 EDEB CN1CCN(CC#N)C(=O)C12CCN(Cc1ccc(F)c(F)c1)CC2 2055812443 YXPQKSLUCICTKT-UHFFFAOYSA-N 348.397 1.597 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 103508164 CXTYIOQAVUQSEE-ZDUSSCGKSA-N 326.331 1.569 30 40 EDEB Cc1cc(NC(=O)Cn2cnnc2C#N)n(-c2ccc(F)cc2)n1 53861297 AAZZFJIEPICPCV-UHFFFAOYSA-N 325.307 1.422 30 40 EDEB CCCCCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 12599273 ZQLPIPKITMDVBJ-SFHVURJKSA-N 342.399 1.632 30 40 EDEB C=CCCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 58344311 NLYWSKRIFVGLIM-UHFFFAOYSA-N 338.429 1.290 30 40 EDEB Cc1nn(Cc2cccc(S(=O)(=O)N(C)C)c2)c(=O)c(C#N)c1C 27944710 LRXOBXZFFRMHHV-UHFFFAOYSA-N 346.412 1.030 30 40 EDEB COc1ccc2c(c1)CCCN2C(=O)CO/N=C(/N)c1cccnc1 63456675 LSFPNWYBMOZBBN-UHFFFAOYSA-N 340.383 1.707 30 40 EDEB CCOC(=O)[C@@H](CC)c1cc2n(c(=O)c1C#N)CCC21OCCO1 6002015 GTFGMFHOVANJCE-NSHDSACASA-N 332.356 1.380 30 40 EDEB C#CCN1CCC(C(=O)NC[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1 69656559 IRTKDIKIGNCZDJ-INIZCTEOSA-N 349.475 1.847 30 40 EDEB C=CCN1C(=O)c2cccn2[C@H]2CN(C(=O)c3csc(C)n3)C[C@H]21 306143220 XWQIHQAJEIEUID-LSDHHAIUSA-N 342.424 1.961 30 40 EDEB CC(C)(C#N)C(=O)N1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 79034014 LCZKFRCSBJFLEP-INIZCTEOSA-N 340.427 1.486 30 40 EDEB C/N=C(/NCc1csc(N(C)C)n1)NCc1nc(C2CC2)no1 195564399 MWZPDYUDJBHUDG-UHFFFAOYSA-N 335.437 1.335 30 40 EDEB C=CCn1cc(CNC(=O)N2CCN(C)C[C@H]2c2ccccc2)nn1 577487087 BQRQQOOJIMKGPP-KRWDZBQOSA-N 340.431 1.662 30 40 EDEB C[C@@H](C/N=C(/O)N1CCC(CS(N)(=O)=O)CC1)c1nccs1 330393622 QMOQSMYENGNVTO-JTQLQIEISA-N 346.478 1.161 30 40 EDEB CCOc1cc(/C=N\NC(=N)N)cc(I)c1O 98087431 GVNFLMQKAYOMOC-RZNTYIFUSA-N 348.144 1.212 30 40 EDEB CC1CCN(S(=O)(=O)c2ccc(C#N)cc2NCCCO)CC1 1615053517 ZICPOBDJRIYPLP-UHFFFAOYSA-N 337.445 1.773 30 40 EDEB CC(C)N1C[C@@H](C(=O)NCCNc2cccc(F)c2C#N)CC1=O 53469175 SYTMZXSPEMTDSO-LBPRGKRZSA-N 332.379 1.482 30 40 EDEB N#Cc1cc(S(=O)(=O)N[C@@H](CC2CCC2)C(=O)O)ccc1F 530472783 INKOORWKFOXHIL-ZDUSSCGKSA-N 326.349 1.619 30 40 EDEB CC(=O)C1=C(O)C(=O)N([C@@H](C)C(=O)O)[C@@H]1c1ccc([N+](=O)[O-])cc1 20057923 YVBCINGRRSBHPU-JVXZTZIISA-N 334.284 1.352 30 40 EDEB C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O 100035100 IXORZMNAPKEEDV-HDCSPSBXSA-N 346.379 1.027 30 40 EDEB biogenic,in-vitro CC/C(=N\c1ccc2c(c1)CCC2)c1c(O)n(C)c(=O)n(C)c1=O 102442968 POHSMFAOHXRURC-XMHGGMMESA-N 327.384 1.809 30 40 EDEB C#CCN(CC(=O)NCC(=O)N1CCCC1)[C@H]1CCc2ccccc21 52845934 LQLKLUPZIZPSLY-SFHVURJKSA-N 339.439 1.348 30 40 EDEB CC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@H]2c1ccc(C(=O)O)cc1 100255200 CIRHSIDKYAJGMZ-QWHCGFSZSA-N 344.327 1.892 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1nc(C(C)C)n(-c2ccccc2F)n1 102708213 KDODHKKZIMYJKT-SNVBAGLBSA-N 329.335 1.598 30 40 EDEB COCCCN1CCCN(S(=O)(=O)c2ccccc2C#N)CC1 58290724 NHMYGKBSDVBPKX-UHFFFAOYSA-N 337.445 1.291 30 40 EDEB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(C#N)n(C)c1C)n2C 44973966 ZDCWGXIIRPPEIO-UHFFFAOYSA-N 340.387 1.409 30 40 EDEB N#CCCN(CCN1CCOCC1)C(=O)c1ccc2c(c1)CCC2 58393642 PYLGJMONRFWETN-UHFFFAOYSA-N 327.428 1.863 30 40 EDEB COC(=O)CSc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1 6294721 IUYYPVDLBALTRV-UHFFFAOYSA-N 344.396 1.640 30 40 EDEB C[C@H](C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)n1cccn1 65518326 JSJKZNHFRCBWBM-GFCCVEGCSA-N 340.387 1.530 30 40 EDEB C=CC/N=C(/NCCCOCC)NCC[C@H](CC)N1CCCC1=O 75127812 KFUIANJQQIXFDE-INIZCTEOSA-N 338.496 1.925 30 40 EDEB CCc1ccc([C@@H](C2=C(O)N[C@@H](S)NC2=O)n2cccn2)cc1 223812647 YOZSKMIEDGJGCQ-XJKSGUPXSA-N 330.413 1.737 30 40 EDEB CCS(=O)(=O)NCCNc1c(C#N)cnc2c(F)cc(F)cc12 72281155 PUROBUHQSJURTA-UHFFFAOYSA-N 340.355 1.736 30 40 EDEB Cc1cc(N/C(O)=C2\C(=O)c3ccccc3S(=O)(=O)N2C)no1 13130154 LXLDMERTXJKSMN-OWBHPGMISA-N 335.341 1.639 30 40 EDEB in-vitro Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)c2ccccc2N)n1 14608426 LHGGNVBYLUCSJD-UHFFFAOYSA-N 333.355 1.985 30 40 EDEB C[C@H](O)CCCc1cn([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)nn1 603194718 VAAKNQWMMXHZJF-SUMWQHHRSA-N 339.399 1.831 30 40 EDEB Cn1cc([C@@H]2OCC[C@H]2CNC(=O)c2ccc(F)c(C#N)c2)cn1 591230358 QRTZAESSPXWOAB-BLLLJJGKSA-N 328.347 1.938 30 40 EDEB COCCCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1ccccc1 100975610 CROZHQBQEXJIOW-AKCBPTIMSA-N 342.442 1.732 30 40 EDEB C/N=C1/S[C@H](CC(=O)Nc2sccc2C(=O)OC)C(=O)N1C 5031786 NUWKXUPWSKXKCC-RFHJULCJSA-N 341.414 1.423 30 40 EDEB CC(C)(C)C(=O)N1CCC[C@@H](C(=O)[C@H](C#N)C(=O)N2CCCC2)C1 100827987 UHYSDXLRYQKICY-KGLIPLIRSA-N 333.432 1.602 30 40 EDEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 105184360 VBUPJHZBIBGLEF-ZLUVHCIYSA-N 341.323 1.744 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1NCc1cccc(S(N)(=O)=O)c1 24658564 PNTUQYCZQVBBCL-UHFFFAOYSA-N 332.341 1.726 30 40 EDEB CC1=C(C(=O)CN2CCN(c3ccccc3)CC2)N2C=CC=C[C@H]2N1 1390170 BHNZSAHGRLYPTG-IBGZPJMESA-N 336.439 1.924 30 40 EDEB OC[C@@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N/Nc1ccccc1 104102303 IKUNLGFTFBMATL-MCMNVSKKSA-N 328.372 1.267 30 40 EDEB CCOc1ccc2c(c1)C[C@@H](C(=O)[C@H](C#N)C(=O)N1CCCC1)CO2 102762974 JJMOHJHEJOPWOY-ZBFHGGJFSA-N 342.395 1.968 30 40 EDEB CC(C)C(=O)N[C@@H]1CCCN(C(=O)CNc2ccc(C#N)cc2)C1 58246333 RZFXRWSLFCIKQS-MRXNPFEDSA-N 328.416 1.733 30 40 EDEB N#Cc1ccccc1S(=O)(=O)Nc1ccc(F)cc1OCCO 58343293 HVXJGSDXLXYDLA-UHFFFAOYSA-N 336.344 1.869 30 40 EDEB COc1cc2oc(=O)ccc2cc1[C@@H]1O[C@@H](OC(C)=O)[C@@]2(C)O[C@@H]12 13480054 CONQHOKMRSEOCW-NXOAAHMSSA-N 332.308 1.920 30 40 EDEB biogenic CC1(C)Cc2c(sc(NC(=O)NCCOCCO)c2C#N)CO1 6755322 VOKWTUJSPNEYGU-UHFFFAOYSA-N 339.417 1.601 30 40 EDEB Cc1cccc(N(CCC#N)C(=O)Cn2cnnc2[S@@](C)=O)c1C 71899911 PGKRPYCWBKLWEI-DEOSSOPVSA-N 345.428 1.579 30 40 EDEB C#CCN1CCC(C(=O)N(CCN(C)C)Cc2cccnc2)CC1 71903971 FQTHGHAYUOJJEJ-UHFFFAOYSA-N 328.460 1.317 30 40 EDEB CCN(CC)c1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2 18143416 NBAPZTQKBHEQEF-UHFFFAOYSA-N 329.448 1.624 30 40 EDEB C/N=C(/NCCc1nc(C)no1)N(C)Cc1ccc2c(c1)OCCO2 73875396 GYACVOMVLASONI-UHFFFAOYSA-N 345.403 1.399 30 40 EDEB CCCC/N=C(/NCCCn1cccn1)N1CCCN(C(C)=O)CC1 75583524 DJZZQRBLJRSPFL-UHFFFAOYSA-N 348.495 1.573 30 40 EDEB Cc1nc(CN2CCCN(CCOc3cccc(C#N)c3)CC2)no1 75603204 YGWCTLPGTZHZAN-UHFFFAOYSA-N 341.415 1.836 30 40 EDEB COCC(=O)N[C@@H]1CC2(CCN(CC#N)CC2)Oc2ccccc21 96053081 OFGASIPVFSYFLC-OAHLLOKOSA-N 329.400 1.631 30 40 EDEB CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)c1cccc(CC#N)c1 262543202 RZIOKCNKFRCXSB-UHFFFAOYSA-N 343.383 1.148 30 40 EDEB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C#N)cc2NCCO)C1 1615046373 AVAMDZOMRHYCOI-BETUJISGSA-N 337.445 1.629 30 40 EDEB C[C@H](COCC(F)(F)F)NS(=O)(=O)Cc1cccc(C#N)c1 69742089 MPEQQVPUSBBDQD-SNVBAGLBSA-N 336.335 1.945 30 40 EDEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@@H]([N+](=O)[O-])[C@H]2c1ccc(F)cc1 100255095 BTIDZZARYVEUPE-JQWIXIFHSA-N 334.307 1.626 30 40 EDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1C[C@@H](N(C)C)[C@H](C)C1 76051557 CEKCTJWKSVZUMJ-CXAGYDPISA-N 331.464 1.755 30 40 EDEB O=C(C[n+]1c2n(c3ccccc31)C[C@H](O)CS2)N1CCCCC1 4905249 RJHXVKURYGUYOO-ZDUSSCGKSA-N 332.449 1.408 30 40 EDEB N/C(=N/C[C@@H]1CCCN(Cc2ccccc2)C1)NC[C@@H]1CCCO1 72280358 QXPNEJCLCHMQFR-ROUUACIJSA-N 330.476 1.982 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309791 NDGRDJMFIIIHCF-JYOGNHFRSA-N 328.459 1.292 30 40 EDEB Cn1c(NCCc2cccc3cccnc23)c(C#N)c(=O)n(C)c1=O 12753557 XSSWUHULJSCLSO-UHFFFAOYSA-N 335.367 1.158 30 40 EDEB C=CCNC(=O)C1(NS(=O)(=O)c2cccc(C#N)c2)CCCCC1 58283792 HTRYDBBYCXDSSW-UHFFFAOYSA-N 347.440 1.842 30 40 EDEB C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](O)C3=O)[C@H](O)[C@@H](O)[C@H]12 68601727 RNTOXPVPCAYUEU-YPTZGNBCSA-N 346.423 1.166 30 40 EDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(O)ccc1[N+](=O)[O-] 409405112 GIUGSGKGZHOFRA-LBLXLQPISA-N 327.296 1.441 30 40 EDEB N#Cc1ccc(O[C@@H]2CCN(C(=O)c3cnc(C4CC4)nc3)C2)nc1 562547574 WYMGNJCWVJMFTC-OAHLLOKOSA-N 335.367 1.914 30 40 EDEB C=CCO[C@@H]1CCN(C(=O)c2ccnnc2)[C@@H]1Cc1cnn(C)c1 96200676 WQBFUXBHVPJJOM-HZPDHXFCSA-N 327.388 1.239 30 40 EDEB CCOC(=O)C1=C(C)N/C(=C/c2ccc(OCC(=O)OC)cc2)C1=O 309186 BDZLNBGDHHZKNP-NTEUORMPSA-N 345.351 1.589 30 40 EDEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2 1529454327 XZTPSTLCOMDHLZ-NVWZOOMGSA-N 336.347 1.802 30 40 EDEB COC[C@@](C)(O)CNC(=O)Nc1ccn(-c2cccc(F)c2C#N)n1 543771589 TXAFYEOXWUUXTL-INIZCTEOSA-N 347.350 1.402 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCCC(=O)O)cn1 594675539 TZDLRVDBCKCZNN-ZDUSSCGKSA-N 337.401 1.751 30 40 EDEB C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N(C)C 11613064 BUXQYPGMTJBMNP-QGZVFWFLSA-N 344.459 1.090 30 40 EDEB Cc1nn(CC(=O)N2CCC(c3ccccc3)=N2)c(=O)c(C#N)c1C 40485464 PUPQHZUOOKMPGL-UHFFFAOYSA-N 335.367 1.368 30 40 EDEB Cc1ccc(N(CCC#N)C(=O)COC(=O)c2cc[n+]([O-])cc2)cc1 7681585 YKMXUGZLDWDKMZ-UHFFFAOYSA-N 339.351 1.732 30 40 EDEB CC(=O)N1CCN([C@@H]2CN(Cc3ccc(C#N)cc3F)C[C@H]2C)CC1 107058130 XIPCCSSNKPFCAU-AUUYWEPGSA-N 344.434 1.682 30 40 EDEB Cc1nnc(N2CCCN(CC(=O)NC(C)C)CC2)c(C#N)c1C 26706027 ABJFGPCGCXIXGO-UHFFFAOYSA-N 330.436 1.002 30 40 EDEB COC(=O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C#N)c1 58003480 FPJBUOPAFHEANP-INIZCTEOSA-N 342.376 1.851 30 40 EDEB COC(=O)[C@@H]1C(=O)C2=C(CC1(C)C)N1CCn3cccc3[C@@H]1CC2=O 2094903 BMFKTDSBSRSAPV-LRDDRELGSA-N 342.395 1.860 30 40 EDEB biogenic Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cn1cnc(C#N)n1 12999157 SIJUSLKXIUDAIF-UHFFFAOYSA-N 349.398 1.328 30 40 EDEB CN(C)S(=O)(=O)/N=C(\O)c1cc(Br)ccc1F 48869293 GXJGQTLABDSYMQ-UHFFFAOYSA-N 325.159 1.699 30 40 EDEB COc1ccc2[nH]c3c(=O)n(/N=C/c4ccncc4)c(=O)[nH]c3c2c1 9167269 CDLRFTPTXIUHTQ-DJKKODMXSA-N 335.323 1.457 30 40 EDEB C#CCNC(=O)[C@@H](C)N1CCN(C(=O)c2cc(CC)c(C)s2)CC1 69349764 CVFQSYJNYVJIFY-CYBMUJFWSA-N 347.484 1.515 30 40 EDEB C#CC(CC)(CC)NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 9743228 SBRSKYVBWDJDDW-GOSISDBHSA-N 341.411 1.762 30 40 EDEB CC(C)NS(=O)(=O)[C@@H]1CCN(c2nc3ccccn3c2C#N)C1 97082672 MKNCWVNIYTXZTC-GFCCVEGCSA-N 333.417 1.112 30 40 EDEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OC)c1 408720202 ZLTGJKOTCPOSQJ-KQGAXGGBSA-N 326.352 1.845 30 40 EDEB N#Cc1ccc(C(F)(F)F)c(NC[C@@H](O)CN2CCOCC2)c1 120723530 UKLMBBIIUYADSC-GFCCVEGCSA-N 329.322 1.682 30 40 EDEB CSCC[C@@H](NC(=O)Cc1ccccc1)/C(O)=N/S(C)(=O)=O 79029104 QRGDBRWFDYQVQR-GFCCVEGCSA-N 344.458 1.383 30 40 EDEB COCCN1C[C@H](C(=O)[C@@H](C#N)c2nc3ccccc3o2)CC1=O 78442123 IHUNVZPOTDLYJU-VXGBXAGGSA-N 327.340 1.499 30 40 EDEB Cc1noc([C@@H]2CN(C(=O)c3ccccc3OCC#N)CCN2C)n1 583618868 VPMKVUIGWHKSMO-AWEZNQCLSA-N 341.371 1.409 30 40 EDEB CC(C)Oc1ccccc1C(=O)NCCn1cc(C#N)c(O)nc1=O 585130764 BHBYJKKWYCFRQM-UHFFFAOYSA-N 342.355 1.038 30 40 EDEB Cc1ccc(NCC(=O)N[C@@](C)(C#N)C2CC2)cc1-n1cnnn1 25743072 YNKGKZKLSNTLDJ-INIZCTEOSA-N 325.376 1.191 30 40 EDEB N#CCCN(Cc1cccnc1)C(=O)Cn1nnc(-c2ccccc2)n1 69420239 YELILMKILRVCKC-UHFFFAOYSA-N 347.382 1.678 30 40 EDEB O=C(O)CCNC[C@@H](O)CON=C1c2ccccc2-c2ccccc21 2709117 LWBSHBHRVSHIAZ-CYBMUJFWSA-N 340.379 1.861 30 40 EDEB C=CCNC(=O)CSc1nnc2c(n1)[nH]c1ccc(OC)cc12 4861460 RKDGHGCAPVVNSW-UHFFFAOYSA-N 329.385 1.909 30 40 EDEB N#Cc1ccc(CN2CCCN(C(=O)CCn3cncn3)CC2)cc1 23451414 ZCZPMVKRMFBKLP-UHFFFAOYSA-N 338.415 1.274 30 40 EDEB N#CC1(NC(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)CCCC1 13096962 JDEMRYRRIMTOOB-PBWFPOADSA-N 332.400 1.878 30 40 EDEB C#CCNC(=O)N[C@]1(C(=O)NC2CCCC2)CCc2ccccc21 72293096 NUQCBKKDSSDNOL-LJQANCHMSA-N 325.412 1.819 30 40 EDEB C#CCN(CC#C)C(=O)Cc1ccccc1C(=O)N(CC#C)CC#C 95942158 BHDCZEIFURQZOU-UHFFFAOYSA-N 330.387 1.033 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](Cn2cncn2)C1 95994991 RNDAAFFCVMEANL-CYBMUJFWSA-N 331.401 1.251 30 40 EDEB CN(Cc1cccc(F)c1)S(=O)(=O)CCO[C@@]1(C#N)CCOC1 1615615453 XIDWRKPMITXOSA-OAHLLOKOSA-N 342.392 1.287 30 40 EDEB N#Cc1cccnc1N1CCO[C@H](C(=O)N2CCC(F)(F)CC2)C1 2087126104 LFBCBNHKBKDVBB-ZDUSSCGKSA-N 336.342 1.416 30 40 EDEB CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O 101488837 FATJLEZSGFVHQA-BXKDBHETSA-N 328.365 1.533 30 40 EDEB CCOC(=O)C1=C(COc2cccc(C#N)c2)NC(=O)N[C@H]1CC 32666670 PABJCILAPJGLFR-ZDUSSCGKSA-N 329.356 1.846 30 40 EDEB Cc1cnn(C2CN(C[C@H](O)COc3ccc(CC#N)cc3)C2)c1 72253996 YAEYZBOFIBRFFZ-KRWDZBQOSA-N 326.400 1.554 30 40 EDEB Cn1cc(C(=O)[C@@H](C#N)C(=O)NC[C@H]2CCCO2)c2ccccc21 103259600 QMGSTMHRHRQVAG-TZMCWYRMSA-N 325.368 1.796 30 40 EDEB COCC/N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S1 6905917 LJRQQRPOVCVJFW-CYBMUJFWSA-N 349.412 1.452 30 40 EDEB COC[C@H](C)N(C)CC(=O)Nc1c(C#N)cnn1-c1ccccc1 58245758 CCQVWDMWCGDCTP-ZDUSSCGKSA-N 327.388 1.649 30 40 EDEB C=CCNC(=O)CSc1nnnn1-c1cc(OC)ccc1OC 58297161 WZIHHYIEXZOULL-UHFFFAOYSA-N 335.389 1.074 30 40 EDEB COc1ccccc1/C(O)=N/S(=O)(=O)c1ccc(C(N)=O)cc1 48509709 AZIWICNNHJUTPW-UHFFFAOYSA-N 334.353 1.488 30 40 EDEB COc1ccc(OC)c(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)c1 4184469 YQDVDIPZWYORGR-BXRZMRDGSA-N 337.357 1.100 30 40 EDEB C=CCNC(=O)[C@@H](C)NCc1nnc2n1CCC[C@@H]2C(F)(F)F 89478611 BCMPPOQGFNBJTQ-ZJUUUORDSA-N 331.342 1.498 30 40 EDEB N#Cc1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)c2coc(CC3CC3)n2)nc1 1062523124 FMJYEEFPVGGISF-GJZGRUSLSA-N 349.394 1.997 30 40 EDEB C=CCN1C[C@@H]2CN(C(=O)c3ccncc3)CCC[C@]2(C(=O)O)C1 96064229 SRSFEEDTPNAGMZ-QAPCUYQASA-N 329.400 1.506 30 40 EDEB CN(c1cccc(C#N)c1)[C@H]1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1 585126144 QDWNADQVRRXUAS-ZBFHGGJFSA-N 347.440 1.030 30 40 EDEB COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]2(N)C#N)cc1 252516810 XAPSJRRTJPGKAC-IKGGRYGDSA-N 328.393 1.856 30 40 EDEB CCC(C#N)(CC)c1nc(Cc2cccc(S(N)(=O)=O)c2)no1 1616039167 XCKVACPRUASKQX-UHFFFAOYSA-N 334.401 1.889 30 40 EDEB N#Cc1ccc(CCC(=O)N2CC[C@H](N3C(=O)CSC3=O)C2)cc1 217784820 RBYQDQFOELVHRY-AWEZNQCLSA-N 343.408 1.787 30 40 EDEB Cc1nnc(N2CCN(C[C@H](O)c3ccccc3)CC2)c(C#N)c1C 69847109 QAZROBRSRRXUAE-SFHVURJKSA-N 337.427 1.821 30 40 EDEB NC(=S)N/N=C/c1cc(Br)c(Br)o1 2809853 UETQBSZDSYSNIK-WTDSWWLTSA-N 327.001 1.972 30 40 EDEB C=CC/N=C(\NCCc1c[nH]c2ccccc12)NCC(=O)NC(C)C 78752075 ADWCLFBQSCXVRB-UHFFFAOYSA-N 341.459 1.956 30 40 EDEB Cc1cc(NC(=O)CNC(=O)NC2CCCCC2)n(CCC#N)n1 65548741 DXFPCKUDLREAEY-UHFFFAOYSA-N 332.408 1.676 30 40 EDEB COc1ccc(C[C@@H]2CCCN2CCC(=O)N(CC#N)CC#N)cc1 65608144 WXSQJWWWQMWUSX-KRWDZBQOSA-N 340.427 1.968 30 40 EDEB CC1CCC2(CC1)NC(=O)N(CC(=O)NC1(C#N)CCCC1)C2=O 8470759 PEKOIAFFIVNZOF-UHFFFAOYSA-N 332.404 1.440 30 40 EDEB C#CCOc1cccc(NC(=O)[C@@H]2CCCCN2S(C)(=O)=O)c1 71888141 GGLPJSSYBJWQNW-HNNXBMFYSA-N 336.413 1.451 30 40 EDEB N/C(=N/Cc1ccc(O)c(F)c1)N1CCN(c2ccccn2)CC1 95964064 JGFDUVKMMFHZEQ-UHFFFAOYSA-N 329.379 1.563 30 40 EDEB CCn1ccnc1/C=C/C(=O)OCC(=O)N(CCC#N)CCC#N 95942937 GUXFFLQFWZNSPG-AATRIKPKSA-N 329.360 1.115 30 40 EDEB CC[C@H](CO)N1CCN([C@H]2CCN(c3sccc3C#N)C2=O)CC1 83214151 WJLXICVXCRWMIB-CABCVRRESA-N 348.472 1.114 30 40 EDEB N#Cc1cccc(N2C[C@]3(CCN(S(=O)(=O)C4CC4)C3)CC2=O)c1 96238904 BYAZQVQDCWGONL-QGZVFWFLSA-N 345.424 1.479 30 40 EDEB CN(CC(=O)N(CC#N)C1CCCC1)S(=O)(=O)c1cccs1 75143042 NHLGLQANWIXABY-UHFFFAOYSA-N 341.458 1.663 30 40 EDEB CC[C@@H](CO)NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 12869238 HJEYFUGZUBXHKS-HDVHJVKVSA-N 337.460 1.874 30 40 EDEB biogenic COc1cnc(O[C@H]2CCN(c3nc(SC)ncc3C#N)C2)nc1 2087131084 NLAGHKXIOUTMKK-NSHDSACASA-N 344.400 1.526 30 40 EDEB COc1ccc(CCC(=O)[C@@H](C#N)C(=O)N2CCCC2)cc1OC 103259669 SJRIFOOCTXCSSW-CQSZACIVSA-N 330.384 1.968 30 40 EDEB CC(=O)N1CCN(C(=O)[C@@H](Oc2ccccc2C#N)C(C)C)CC1 42939414 BIKFWKZEWUKTRJ-KRWDZBQOSA-N 329.400 1.652 30 40 EDEB Cc1nnc2ccc(S(=O)(=O)N(CC#N)c3ccc(F)cc3)cn12 65199176 AQHVNCAXPLRCJO-UHFFFAOYSA-N 345.359 1.896 30 40 EDEB N#Cc1ccc(N2CCN(C(=O)c3noc4c3CCCC4)CC2)nc1 71821443 ZTQNMKBPUOEVSQ-UHFFFAOYSA-N 337.383 1.782 30 40 EDEB N/C(=N/CCC(=O)N1CCN(c2ccccc2)CC1)NCC1CCC1 97001359 YHCJKXHQLSNNNC-UHFFFAOYSA-N 343.475 1.430 30 40 EDEB CC[C@@]1(c2cnn(C)c2)NC(=O)N(Cc2ccc(F)cc2C#N)C1=O 95439424 XIHAEGGXQDAREH-KRWDZBQOSA-N 341.346 1.788 30 40 EDEB C=CCc1cc(C(=O)NC[C@H]2CC[C@@H](C(N)=O)O2)cc(OC)c1OC 89424171 PRFMKDVEPOUGBG-KGLIPLIRSA-N 348.399 1.195 30 40 EDEB CC(C)CCN1CNC(=NS(=O)(=O)c2ccc(Cl)cc2)NC1 30874810 IEIXSZXGIHIKHR-UHFFFAOYSA-N 344.868 1.841 30 40 EDEB CNC(=O)[C@H]1C[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2N1C(C)C 96182638 KOQRDHDGRGXUPH-KURKYZTESA-N 326.444 1.587 30 40 EDEB N#Cc1ccc(C(F)(F)F)nc1N1CCC[C@@H](S(N)(=O)=O)C1 96406513 DLQZRBZJDSZIJN-SECBINFHSA-N 334.323 1.229 30 40 EDEB N#Cc1cccc(N[C@@H]2CO[C@]3(CCN(C(=O)c4c[nH]cn4)C3)C2)c1 96218929 DXTMODCAKWJYNM-MAUKXSAKSA-N 337.383 1.767 30 40 EDEB COCCN1CC[C@]2(CN(Cc3cccc(C#N)c3)C[C@H]2C)C1=O 96201655 IABXLILKFJLFGA-DNVCBOLYSA-N 327.428 1.875 30 40 EDEB CN(C)CCO[C@@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1ccc(C#N)cc1)C2 248001657 NSXVIDCTXDUQKL-USXIJHARSA-N 349.456 1.288 30 40 EDEB CCOC(=O)c1n[nH]c([C@@H](C)NC(=O)CNc2ccc(C#N)cc2)n1 585126697 GGKZVTGMOXDUNR-SNVBAGLBSA-N 342.359 1.142 30 40 EDEB COc1ccccc1OCC#CCNS(=O)(=O)c1cccnc1 90610425 MDIALHWCWLPDTG-UHFFFAOYSA-N 332.381 1.451 30 40 EDEB CN1C[C@H](COc2ccc(C#N)cn2)CC12CN(c1ncccn1)C2 585093719 AEBMYMJAPCIHIY-OAHLLOKOSA-N 336.399 1.333 30 40 EDEB N#C[C@]12C(=O)N=C(N)[C@@]1(C#N)[C@H]2C(=O)c1ccc(Br)cc1 35325162 OADMINUTWYYZFK-HONMWMINSA-N 343.140 1.179 30 40 EDEB N#CCc1ccc(NC(=O)CCc2ccc(S(N)(=O)=O)cc2)cc1 15030354 PIOPMTBIWLYYOB-UHFFFAOYSA-N 343.408 1.971 30 40 EDEB C[C@@](C#N)(NC(=O)COC(=O)[C@@H]1COc2ccccc2O1)C1CC1 6055555 GOVIKRXFGCWNEF-YOEHRIQHSA-N 330.340 1.178 30 40 EDEB N#Cc1ccc(N2C[C@H]3CN(C(=O)c4cscn4)C[C@H]3C2)nc1 1065970437 VLEBZNRNXNKXMZ-BETUJISGSA-N 325.397 1.618 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2cc(C)on2)cc1 31115343 MCUUYFCHOKVHAE-UHFFFAOYSA-N 347.396 1.167 30 40 EDEB CCN(CC)C(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1C#N 26758210 RBXHWWAMUVQZSV-UHFFFAOYSA-N 343.836 1.701 30 40 EDEB NC(=O)COc1cccc(/C(O)=N/S(=O)(=O)C2CCCCC2)c1 58077430 MMJWRNKHVXXPHS-UHFFFAOYSA-N 340.401 1.518 30 40 EDEB O=[N+]([O-])C(F)(COS(=O)(=O)c1ccc(Cl)cc1)[N+](=O)[O-] 19227999 UWPFXQLLRMLHGE-UHFFFAOYSA-N 328.661 1.222 30 40 EDEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(O)CC1 13012133 JFWUWYXXXOQONE-GFCCVEGCSA-N 326.356 1.371 30 40 EDEB C=CCN(Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)Cc1cccs1 93157893 HUAITMZKKKBADH-UHFFFAOYSA-N 345.428 1.210 30 40 EDEB C=CCN(CC=C)C(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3 13693855 ZCZBPCANURTDOK-UHFFFAOYSA-N 339.395 1.922 30 40 EDEB C=CCn1c(S[C@@H](C)C(N)=O)nnc1[C@H]1COc2ccccc2O1 6910542 RVKHTFWAWKTNON-GXFFZTMASA-N 346.412 1.943 30 40 EDEB CC[C@H]1CN(C(=O)COc2cccc(C#N)c2)C[C@H]1N1CCOCC1 84735874 ARNMNTFVYKIANT-FUHWJXTLSA-N 343.427 1.506 30 40 EDEB Cc1cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)no1 71829930 GDCRFRHPKWEMBG-UHFFFAOYSA-N 327.344 1.683 30 40 EDEB C[C@@H]1CN(C)CCN1C(=O)C1CCN(c2ccc(C#N)cn2)CC1 89937878 SAGUVKBNFQHDGX-CQSZACIVSA-N 327.432 1.332 30 40 EDEB C#Cc1cccc(N/C(=N\c2cc[nH]n2)NCCS(=O)(=O)CC)c1 75583563 BQHDQHLFNJYQAY-UHFFFAOYSA-N 345.428 1.515 30 40 EDEB C[C@@H]1CN(CC(=O)NC2(C#N)CCC2)c2ccccc2N(C)C1=O 527377253 UJVLAIJCWRXVEC-CYBMUJFWSA-N 326.400 1.668 30 40 EDEB C=CCNC(=O)[C@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1 225718719 PPYKKAOAEJHJAR-AWEZNQCLSA-N 326.418 1.542 30 40 EDEB N/C(=N\C[C@H]1CC(=O)N(CCOC2CCCC2)C1)N1CCCCC1 97235798 WGZUEJAKGZDSAE-OAHLLOKOSA-N 336.480 1.595 30 40 EDEB CN(C)C(=O)CN1CCC[C@@]2(CCN(c3ccc(C#N)cn3)C2)C1 96215362 JMEPWYGIWWHDIN-GOSISDBHSA-N 327.432 1.334 30 40 EDEB Cc1nnc(N2CCCN(C(=O)c3ccccn3)CC2)c(C#N)c1C 57140692 BZUXDNPJOHKXOK-UHFFFAOYSA-N 336.399 1.713 30 40 EDEB C[C@@H](CC#N)NS(=O)(=O)c1cnc(NCCCO)c(Cl)c1 1615045922 JXQREPKVEOQSFS-VIFPVBQESA-N 332.813 1.110 30 40 EDEB COc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)ccc1OCC(=O)O 5715934 STKNABKJURYIQO-JYRVWZFOSA-N 343.339 1.674 30 40 EDEB CCOC(=O)CNC(=O)C1CCN(c2nc(C)cc(C)c2C#N)CC1 154539380 CDMMVLQJDDNSMJ-UHFFFAOYSA-N 344.415 1.466 30 40 EDEB Cc1nc(OCCN2CCOCC2)c(C#N)c2c1COC(C)(C)C2 20678120 CIYPJOIFERMNJO-UHFFFAOYSA-N 331.416 1.824 30 40 EDEB C[C@]1(C2CC2)NC(=O)N(C[C@@H](O)COc2ccc(C#N)cc2)C1=O 21559156 DDTIWGYNTGLZBC-CXAGYDPISA-N 329.356 1.018 30 40 EDEB Cn1c(=O)n(C)c2cc(S(=O)(=O)Oc3cccc(C#N)c3)ccc21 51134218 YAEPSQFUNVQOIK-UHFFFAOYSA-N 343.364 1.516 30 40 EDEB C[C@H](/C(N)=N/OCC(=O)NCCc1ccc(Cl)cc1)n1ccnc1 72286203 BCAWFHWTVLWLSC-GFCCVEGCSA-N 349.822 1.745 30 40 EDEB COc1ccccc1CN1C(=O)/C(=N\NC(N)=S)c2ccccc21 46085044 LNQNETDYANWPHO-CYVLTUHYSA-N 340.408 1.779 30 40 EDEB CCc1nnc2n1C[C@@H](N[C@@H](C)C(=O)NC1(C#N)CCCCC1)CC2 97199541 KDOGZTQTIFPCSE-KBPBESRZSA-N 344.463 1.476 30 40 EDEB CC(C)(C(=O)N1CCN(c2nccnc2C#N)CC1)c1ccccc1 69379990 PVFIITBLKIFNEB-UHFFFAOYSA-N 335.411 1.975 30 40 EDEB N#Cc1ccccc1OCCN1CCC(C(=O)N2CCOCC2)CC1 71821734 SCPJKYLFBLPHCL-UHFFFAOYSA-N 343.427 1.508 30 40 EDEB COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCN(C)C)c1 19938765 FIXKZTQCWYMGBW-MRXNPFEDSA-N 332.400 1.931 30 40 EDEB O=C(C[n+]1cn(NCc2ccco2)cn1)c1ccc([N+](=O)[O-])cc1 40158810 UKMRBPNVQXEPBJ-UHFFFAOYSA-N 328.308 1.298 30 40 EDEB CC[C@H](CC#N)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1OC 252496789 PRTKYMYOUSLWMA-SNVBAGLBSA-N 346.430 1.069 30 40 EDEB CN1C[C@@]2(CCN(C(=O)CC3CC3)C[C@@H]2O)O/C1=N\c1ccccc1 257305248 SPBTUBQBGDGJNI-UXSKMUEVSA-N 343.427 1.768 30 40 EDEB CCNC(=S)N/N=C/c1cc2c(cc1Br)OCO2 5952609 SZYLCWAEKYKTNU-LHHJGKSTSA-N 330.207 1.996 30 40 EDEB C=CCn1c(N2CCC(C(=O)NCCCO)CC2)nc2ccccc21 12116488 JUCQYBZRVHFDFG-UHFFFAOYSA-N 342.443 1.937 30 40 EDEB N#CCCN(CCN1CCOCC1)C(=O)Nc1cccc([N+](=O)[O-])c1 78385451 DBWGZXMSKLVFMP-UHFFFAOYSA-N 347.375 1.675 30 40 EDEB N#Cc1ccc(OCCN2CCS(=O)(=O)[C@@H]3CCCC[C@@H]32)cc1 84384004 SVJUWVDQIMYWEB-DLBZAZTESA-N 334.441 1.979 30 40 EDEB Cc1ccc(C)c(OC[C@@H](O)Cn2nc(C)c(C)c(C#N)c2=O)c1 12766214 LSOMVSQJRBMAHI-HNNXBMFYSA-N 327.384 1.789 30 40 EDEB CS(=O)(=O)/N=C(\O)c1ccc(CS(=O)(=O)c2ccccc2)o1 48479776 YGACOZAUNVNRTF-UHFFFAOYSA-N 343.382 1.518 30 40 EDEB N#Cc1ccc(NC[C@@H]2CCN(Cc3cccc(C(N)=O)c3)C2)nc1 65474109 DQDVLLUSCQRBTP-INIZCTEOSA-N 335.411 1.986 30 40 EDEB CN(C)C[C@@H](Cc1ccccc1)NC[C@H]1CNc2c(C#N)cnn2C1 65593694 DSCDCTBJPSLAFE-FUHWJXTLSA-N 338.459 1.559 30 40 EDEB C=C(C)Cn1c(=O)n(CC(=O)O)c(=O)c2c3c(sc21)CCCC3 6755217 XAWFBFDTTQJFNO-UHFFFAOYSA-N 334.397 1.764 30 40 EDEB CCOC(=O)c1cc(C#N)c(SCC(=O)NCCOC)nc1C 7149479 XEWZAWKAJKMORA-UHFFFAOYSA-N 337.401 1.293 30 40 EDEB C#CCN1CCC(C(=O)N2CSC[C@@H]2C(=O)NC(C)(C)C)CC1 67732764 MCPLJGYOJMXMPP-CQSZACIVSA-N 337.489 1.148 30 40 EDEB N#Cc1c(NC(=O)C[N+]23CCN(CC2)CC3)sc2c1CCCC2 7612946 ZOQRNAZAYFMSCO-UHFFFAOYSA-O 331.465 1.583 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN2CCCC[C@@H]2C1 71839934 MHWRSGNAHAIBAV-OAHLLOKOSA-N 342.443 1.493 30 40 EDEB C=CCN(CC=C)C(=O)CO/N=C(/N)Cn1cnc2ccccc21 97165728 KMGYWKQGVYHPFU-UHFFFAOYSA-N 327.388 1.526 30 40 EDEB C#CC[C@H](O)CNC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1 521394325 TUPBWTBGATWDTC-AWEZNQCLSA-N 327.384 1.287 30 40 EDEB Cc1cc(C)nc([C@@H](C#N)C(=O)CCn2nc3ccccn3c2=O)n1 96409055 UVHJBOLPFNHWRV-ZDUSSCGKSA-N 336.355 1.169 30 40 EDEB C=C1[C@@H](C(=O)N2CCCSCC2)[C@@H]1C(=O)N1CCCSCC1 585121360 NEQRJDVRYIMAPI-ZIAGYGMSSA-N 340.514 1.720 30 40 EDEB C#CCNC(=O)CNC(=O)N[C@@H](C)c1ccc(OC(C)C)c(OC)c1 51725688 MIQYNHJFWYWHBM-ZDUSSCGKSA-N 347.415 1.592 30 40 EDEB C/C(=N\NC(=S)N1CCN(c2ccccn2)CC1)c1ccccn1 16939979 DMHZABFBJXEDGZ-XSFVSMFZSA-N 340.456 1.897 30 40 EDEB CSc1ncc(C#N)c(N2CCC[C@H](C(=O)N3CCOCC3)C2)n1 1889108501 WCRMKVFHCJSQLG-LBPRGKRZSA-N 347.444 1.145 30 40 EDEB CCn1cc(C#N)c(=O)n(CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)c1=O 21593259 UUCAKRSNDJTHLE-ZFWWWQNUSA-N 344.415 1.083 30 40 EDEB N#CCCN(CCN1CCOCC1)Cc1ccc(-n2cccn2)cc1 78719926 ICYHECRGNMALIW-UHFFFAOYSA-N 339.443 1.920 30 40 EDEB C=CCc1ccccc1OC[C@@H](O)Cn1nnc(-c2cccnc2)n1 58245884 KIAPZQGEJQUMRP-INIZCTEOSA-N 337.383 1.904 30 40 EDEB CC[C@@H](CO)NC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12 4044508 NYMVCEGUDVJZHD-SOUVDZERSA-N 337.460 1.872 30 40 EDEB biogenic COc1cc(/C=N/Nc2ncnc3[nH]cnc23)cc(OC)c1OC 4106463 LVXMTBMGNIZEJZ-CGOBSMCZSA-N 328.332 1.825 30 40 EDEB C=CCNC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 113966739 RTZJRTNGCLBLJE-UHFFFAOYSA-N 326.418 1.544 30 40 EDEB C/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)c(OC)c2)C(=O)N1C 7883703 CRVZQUMKWSJXQG-SUQMRRJOSA-N 337.401 1.592 30 40 EDEB CN(C(=O)CN1CCCC[C@@H]1Cn1cncn1)C1(C#N)CCCCC1 71876192 FIGGZJJNCYGERH-MRXNPFEDSA-N 344.463 1.817 30 40 EDEB COc1ccc(CN/C(N)=N/CCCCN2CCCC2)cc1OC 69775440 PODUPLYJIRTHCV-UHFFFAOYSA-N 334.464 1.984 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C)[C@@H](N(C)C)C1 84005420 QMUPAQFRZNOGIP-BZNIZROVSA-N 330.432 1.205 30 40 EDEB N#Cc1ccccc1NC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 408620932 KQNJTBLRVBGTRZ-MCKLEBTQSA-N 347.374 1.550 30 40 EDEB N#Cc1nn(-c2ccc(Br)cc2)nc1N1CCOCC1 256046588 GYBPKULCQPCFKO-UHFFFAOYSA-N 334.177 1.738 30 40 EDEB N#Cc1cccnc1-n1cc(NC(=O)N2CC[C@@H]3CC[C@@H](O)[C@@H]32)cn1 599772756 DNQRJZHSAWWMJP-NILFDRSVSA-N 338.371 1.516 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCOC[C@@H]2[C@H]2CCC[C@H]2O)c1 583616364 IZBZWTOIGYJZGA-BZUAXINKSA-N 336.413 1.109 30 40 EDEB N#Cc1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)O)C3=O)o2)cc1 5018856 SQKRXABOWDWGFB-NTUHNPAUSA-N 337.291 1.796 30 40 EDEB Cn1cnc2c(N3C[C@H]4CN(c5ccc(C#N)nc5)C[C@@H]4C3)ncnc21 1888900802 HACVJNSUFBFWGU-CHWSQXEVSA-N 346.398 1.203 30 40 EDEB CCn1cc(C#N)c(=O)n(CC(=O)N2CCC[C@@H]3CCCC[C@H]32)c1=O 21593262 UUCAKRSNDJTHLE-DZGCQCFKSA-N 344.415 1.083 30 40 EDEB CN1N=C(C(=O)/C=C2\NCCc3cc4c(cc32)OCO4)CCC1=O 100942907 GFCFRUHSKMMGRK-JYRVWZFOSA-N 327.340 1.079 30 40 EDEB N#C[C@H](C(=O)NC1CCCC1)C(=O)[C@@H]1CSCN1C(=O)C1CCC1 101441684 VVGPANWFFIVKTD-KBPBESRZSA-N 349.456 1.456 30 40 EDEB CC(C)(C)NC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 58184432 UMLVTBIJISVUBM-QGZVFWFLSA-N 328.372 1.240 30 40 EDEB C#CCCN1CCN(C(=O)CN2C(=O)CSc3ccccc32)CC1 58191589 HLVKMGGTSORIBV-UHFFFAOYSA-N 343.452 1.293 30 40 EDEB CCOc1cccc2c(C)nc(NC3=NCN(CCS)CN3)nc12 20634400 NGYVFDGCFKECMZ-UHFFFAOYSA-N 346.460 1.855 30 40 EDEB Cc1ccccc1-c1noc(=O)n1CC(=O)NC1(C#N)CCCC1 58281296 QBMBRQOLRQNUDO-UHFFFAOYSA-N 326.356 1.764 30 40 EDEB O=[N+]([O-])c1ccc(/N=C(\O)CN2CCS(=O)(=O)CC2)c(Cl)c1 59851221 XSVUCPLDRWGBSM-UHFFFAOYSA-N 347.780 1.567 30 40 EDEB C=CCn1c(S[C@@H](C)C(=O)OC)nnc1[C@H]1CCS(=O)(=O)C1 48324685 NCTOXPIVQJHDCT-UWVGGRQHSA-N 345.446 1.020 30 40 EDEB COC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@]12C(=O)N(C)c1ccccc12 2449248 LKEOTMILUFPTSQ-GOSISDBHSA-N 342.351 1.137 30 40 EDEB C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1ccccc1 2642654 QPHFAVTTXQCKIG-JTQLQIEISA-N 331.401 1.807 30 40 EDEB C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1ccccc1F 2642519 QWZMVEWXWILXRW-VIFPVBQESA-N 349.391 1.946 30 40 EDEB COc1ccccc1N1/C(=N/C(C)=O)S[C@H]2CS(=O)(=O)C[C@@H]21 5489955 DLXKFWXQEHCVPV-XSAFARDQSA-N 340.426 1.317 30 40 EDEB COc1cccc(/C=N/[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c1O 5721081 UWEOHGGBJUDEMP-SHGRGFRKSA-N 346.339 1.822 30 40 EDEB N#Cc1ccccc1OCC(=O)N[C@H]1CCN(CC(F)(F)F)C1=O 78986897 QXZUQMLWXCBXRB-NSHDSACASA-N 341.289 1.216 30 40 EDEB COc1cccc(N2C(=O)NC(=O)[C@@H](/C=N\Cc3ccco3)C2=O)c1 408526458 BBXJMUQHNXMWRN-FNHQQPGVSA-N 341.323 1.758 30 40 EDEB N#CCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@]1(O)C(F)(F)F 408563994 UESUVMCMMAPLFL-GFCCVEGCSA-N 342.233 1.696 30 40 EDEB COCCNc1nnc(S(=O)(=O)Cc2cccc(C#N)c2)s1 78554152 ISOHAUIIPJZKIC-UHFFFAOYSA-N 338.414 1.442 30 40 EDEB CS(=O)(=O)N[C@H]1CCCN(c2ccc3cc(C#N)ccc3n2)C1 97103052 SVIAABOZPWATGF-AWEZNQCLSA-N 330.413 1.624 30 40 EDEB COC(=O)c1ccc(CS(=O)(=O)Nc2c(C#N)c(C)nn2C)cc1 585129617 POYMVGKSQQPYSL-UHFFFAOYSA-N 348.384 1.329 30 40 EDEB O=C(O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 254867885 GSVNRXWFHZBLRF-UHFFFAOYSA-N 339.307 1.448 30 40 EDEB C=C1CCN(C(=O)NCc2ccc(S(=O)(=O)NC3CC3)cc2)CC1 1615057098 UXPDAXCXFZTAEN-UHFFFAOYSA-N 349.456 1.989 30 40 EDEB Cc1c(C#N)c(NC(=O)C[C@H](n2cccn2)C(F)(F)F)nn1C 585114336 YNWLESVEXLGXPA-JTQLQIEISA-N 326.282 1.929 30 40 EDEB C=CCn1c(C)c(C)n2c3c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c3nc12 4314396 UMSAXDFSRXEZJK-NSHDSACASA-N 343.387 1.102 30 40 EDEB CN(C)/C=N/c1ncc(C(=O)c2ccc(S(C)(=O)=O)cc2)s1 100914817 JNPAHPNARRVJQP-CXUHLZMHSA-N 337.426 1.999 30 40 EDEB Cc1c(C=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N 6369940 OODHXSFZAKCQAU-UHFFFAOYSA-N 336.395 1.705 30 40 EDEB CCCc1noc(CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)n1 29222818 JQXDDKVVIIBTNB-KRWDZBQOSA-N 339.355 1.861 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)cc1 13031943 GBENMVGZCYAZJO-QEJZJMRPSA-N 334.397 1.965 30 40 EDEB N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1ccc(Cl)cc1 9134343 DEPSISFGISXDCR-BAXUZYRFSA-N 329.834 1.823 30 40 EDEB C#CCOc1ccc(CCNC(=O)[C@@H]2CCCN(C(=O)OC)C2)cc1 69739363 XLRNIEPLNFQSJA-MRXNPFEDSA-N 344.411 1.836 30 40 EDEB N#Cc1cccnc1NC[C@@H]1CCN(CC(=O)Nc2nncs2)C1 65512081 VMGZORWXRUNEBD-NSHDSACASA-N 343.416 1.177 30 40 EDEB CCc1nn(CCn2cc([N+](=O)[O-])ccc2=O)c(=O)c(C#N)c1CC 95435772 YDIAYJYPEVNGOL-UHFFFAOYSA-N 343.343 1.010 30 40 EDEB O=c1cc2c(nn1C/C(O)=N/c1nc(C(F)(F)F)n[nH]1)CCCC2 95474995 HKTMLEGFWWWCSZ-UHFFFAOYSA-N 342.281 1.547 30 40 EDEB CO[C@@H](CS(=O)(=O)Oc1ccc(C#N)cc1)[C@H]1CCCOC1 1615585303 AYBUJOMAJGCZNW-ZFWWWQNUSA-N 325.386 1.708 30 40 EDEB N#C[C@H](NC(=O)c1nccn2ccnc12)c1cnn(-c2ccccc2)c1 73424653 VAENRCYBMYXHSZ-HNNXBMFYSA-N 343.350 1.910 30 40 EDEB CC1=CC(=O)/C(=C\Nc2cccc(C(=O)N3CCNC3=O)c2)C(=O)O1 1547201075 UUAGSSQXNPXLCU-UKTHLTGXSA-N 341.323 1.178 30 40 EDEB CCOc1ccc([C@@H]2[C@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 5017834 BJIJMXKYKCHKOY-GVDBMIGSSA-O 336.371 1.494 30 40 EDEB Cc1nc(N2CCN(c3ccc(C#N)cn3)CC2)cc(-n2cccn2)n1 1888869840 JVHVRDVIWQFUTB-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB N#CC1(C(=O)N2C[C@@H]3OCCN(Cc4cccnc4)[C@@H]3C2)CCCC1 1565545203 ZLEIVDSBEZJWRX-SJORKVTESA-N 340.427 1.577 30 40 EDEB C=CCn1c(=N)c(C(N)=S)cc2c(=O)n3cccc(C)c3nc21 100810009 QVNYDQNKWMINLS-UHFFFAOYSA-N 325.397 1.257 30 40 EDEB C[C@H](C(=O)N1CCOCC1)N1CCCN(c2ccc(C#N)cc2)CC1 52799784 XTWXJILEOFWMEY-MRXNPFEDSA-N 342.443 1.318 30 40 EDEB COc1ccc(OC)c(-c2cc(/C(O)=N/S(C)(=O)=O)no2)c1 61067121 YIKXRLZYNLMNLK-UHFFFAOYSA-N 326.330 1.623 30 40 EDEB CCN(CC(=O)NC(C)C)S(=O)(=O)c1c(F)cc(C#N)cc1F 79098275 DCIQADZFRCMHPX-UHFFFAOYSA-N 345.371 1.372 30 40 EDEB C#CCN1CCC(C(=O)N2CCN([C@H](C)c3cccnc3)CC2)CC1 71908168 AVXGRRYELVRQOB-QGZVFWFLSA-N 340.471 1.632 30 40 EDEB C#CCN(Cc1ccc(F)cc1)C(=O)NC[C@H]1CN2CCC[C@H]2CO1 107578777 HFSGIFYLQKTVGD-ROUUACIJSA-N 345.418 1.834 30 40 EDEB CC(C)CN(CC#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 26168351 JJESAZYLDBUWPA-UHFFFAOYSA-N 327.388 1.153 30 40 EDEB C=CCN(C(=O)c1cc2ccccc2n1C)[C@@H]1CCS(=O)(=O)C1 57239121 LZGJDHFRFIRNEN-CQSZACIVSA-N 332.425 1.994 30 40 EDEB C[C@@H](C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1)n1cncn1 29764274 BYWHNSXQURHIHO-HNNXBMFYSA-N 338.415 1.445 30 40 EDEB COc1ccc(C2=NNC(=O)/C2=N\Nc2cccnc2)cc1OC 49111370 FSVNDGONXFTBAM-UHFFFAOYSA-N 325.328 1.401 30 40 EDEB O=C1CN(C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)N1O 4147847 ILVVYYGSAFMSCN-HNNXBMFYSA-N 327.296 1.967 30 40 EDEB C=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 19797205 WDLYXIDBYKYGLV-STQMWFEESA-N 349.861 1.055 30 40 EDEB C[C@]12CCC(=O)N1[C@H](/C(O)=N/c1nc3ccc(F)cn3n1)CS2 80814068 AWRNMKIMVFNEGE-XPTSAGLGSA-N 335.364 1.910 30 40 EDEB Cc1nc(C)n(C[C@@H]2CCCN2CC(=O)NC2(C#N)CCCCC2)n1 69458837 LWLKJBXYRKSQPQ-INIZCTEOSA-N 344.463 1.702 30 40 EDEB C=C(C)CN(CC)C(=O)CN1CCN(C[C@H](O)C(C)(C)C)CC1 69740248 STNBOHVLSCJIHE-INIZCTEOSA-N 325.497 1.436 30 40 EDEB N#Cc1cccc(S(=O)(=O)Nc2ncn(-c3ccccc3)n2)c1 97082372 FLTBIEFANXRGAN-UHFFFAOYSA-N 325.353 1.940 30 40 EDEB C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(Cl)c1 408552683 MYWICXPSWNMQGQ-SECBINFHSA-N 332.809 1.318 30 40 EDEB C=C(Br)CNC(=O)N1CCN(CC(C)(C)O)C[C@H]1C 187933417 LYYCXHCDLWFZLY-LLVKDONJSA-N 334.258 1.382 30 40 EDEB C=CCNC(=S)N/N=C\c1ccc(SCCO)c([N+](=O)[O-])c1 32124780 MOSQZHZKESAXLV-DHDCSXOGSA-N 340.430 1.663 30 40 EDEB CN(C)C[C@@H]1CC[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)O1 96063332 TXOJUEXOCOWUDK-PKOBYXMFSA-N 343.427 1.510 30 40 EDEB C=CCN1CC2(CCN(Cc3cccc(C#N)c3)CC2)OCC1=O 96201371 PPOPDKVNZROKAI-UHFFFAOYSA-N 325.412 1.938 30 40 EDEB COc1ccccc1N1CCN(c2nc(C)c(CC#N)c(=O)[nH]2)CC1 13611426 KJJJPRQTQDCHLU-UHFFFAOYSA-N 339.399 1.480 30 40 EDEB CC(C)CNC(=O)[C@H]1C[C@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]1O2 1565547761 NHOMFWILJBDBAO-SOUVJXGZSA-N 333.432 1.458 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CC[C@H](Oc3cccnn3)C2)cc1 225420216 HWXGZLQRBVBQEL-ZDUSSCGKSA-N 330.369 1.190 30 40 EDEB O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(Br)o2)NC1=O 4351472 KAASKOMGDUNCRQ-JSTDCQMXSA-N 346.162 1.438 30 40 EDEB C=CCn1c(N/N=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 4812842 KJYLCMIJDDKURN-WOJGMQOQSA-N 338.371 1.066 30 40 EDEB COCCN1C[C@@H](C(=O)[C@H](C#N)c2nc3ccccc3s2)CC1=O 69775832 NEQSAOOADYRGAP-RYUDHWBXSA-N 343.408 1.967 30 40 EDEB CCOc1cc(F)ccc1NC(=O)C(=O)NC1CCN(CC#N)CC1 69739604 CGNXOUGXXWNBCM-UHFFFAOYSA-N 348.378 1.267 30 40 EDEB C#CCOc1c(CC=C)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC 409074860 SPYIPFYOCPZZGI-UHFFFAOYSA-N 340.335 1.185 30 40 EDEB COC1(OC)[C@H](/C=C\c2ccccc2)[C@@](C#N)(C(N)=O)C1(OC)OC 33797232 JEHHRLUBZJFHPL-WVCYMSHISA-N 346.383 1.303 30 40 EDEB CN(/C(N)=N/CCCN1CCN(c2ccccc2F)CC1)C1CC1 195559346 NZXYHXXGZBDQEL-UHFFFAOYSA-N 333.455 1.747 30 40 EDEB C#Cc1cccc(N(CC)S(=O)(=O)CCCN2CCN(C)CC2)c1 585142115 PFZFCKKJQYGGJT-UHFFFAOYSA-N 349.500 1.462 30 40 EDEB N#Cc1ccc(S(=O)(=O)N[C@H]2C[C@H](O)C23CCC3)cc1Cl 585091987 YWEKBJYMZUEREX-STQMWFEESA-N 326.805 1.793 30 40 EDEB N#Cc1ccc(N2CCCN(C(=O)CN3CSCC3=O)CC2)cc1 46846673 LZKQLCDDANPWPK-UHFFFAOYSA-N 344.440 1.130 30 40 EDEB CC/N=C(/NCCc1ccc2c(c1)CCO2)NCc1nc(C)no1 95963052 LEKVEUIQLPGHJE-UHFFFAOYSA-N 329.404 1.611 30 40 EDEB N#Cc1cccc(S(=O)(=O)NCCN2CCc3ccccc3C2)c1 12141522 KQCSPCOPNICUKB-UHFFFAOYSA-N 341.436 1.895 30 40 EDEB C[C@H]1CN(/C(N)=N/C(=O)c2cc(Cl)nc(Cl)c2)C[C@H](C)O1 33374227 XRNCTGCZNCSMFF-YUMQZZPRSA-N 331.203 1.953 30 40 EDEB C=CCN1CCO[C@H]2CN(C(=O)Cc3ccc(C#N)cc3)CC[C@H]2C1 1565548733 IYRJBUZXIRZBMH-OALUTQOASA-N 339.439 1.836 30 40 EDEB C=CCNC(=O)[C@@H]1CS[C@H]2c3ccc(OC)c(OC)c3C(=O)N21 4073954 KVOUMYWPTFPKGZ-QFYYESIMSA-N 334.397 1.576 30 40 EDEB biogenic CCN(C(C)=O)c1nc(Cn2nc(C)c(C)c(C#N)c2=O)cs1 23195430 RPBVDMCOFNSUKT-UHFFFAOYSA-N 331.401 1.609 30 40 EDEB COCC/N=C(/N)NC[C@@H](c1ccc(OC)cc1)N1CCCCC1 58162913 XLOVUXSDXAWRLM-KRWDZBQOSA-N 334.464 1.773 30 40 EDEB C=CCNC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O 95406692 YVOKSWJDAGMAOO-UHFFFAOYSA-N 346.408 1.787 30 40 EDEB N#Cc1cccc(CNC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)c1 44908886 SRWGPYGTCYQRRR-KRWDZBQOSA-N 347.378 1.295 30 40 EDEB OCCN(CC#CC[C@](O)(c1ccccc1)C1CCCC1)CCO 2266864 YUWZIFHFZSPRPN-FQEVSTJZSA-N 331.456 1.745 30 40 EDEB COc1cc(/C=N/Nc2ccc3nncn3n2)cc(OC)c1OC 2685579 YCTCYCVRMJSMFA-LZYBPNLTSA-N 328.332 1.596 30 40 EDEB COc1ccccc1CNC(=O)CO/N=C(/N)CN1CCCC[C@@H]1C 65608897 FNZKPMFJLKJOBF-AWEZNQCLSA-N 348.447 1.475 30 40 EDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 6659945 JMKLQBRZYXNQTQ-VVMFYBRISA-N 335.410 1.202 30 40 EDEB CC(=O)Nc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2N)cc1 5829762 NRHJVRXCRLBTDT-QNGOZBTKSA-N 336.355 1.732 30 40 EDEB Cc1nc(S[C@@H](C)C#N)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 9499623 YUEHPLOEERHOAR-VIFPVBQESA-N 333.417 1.459 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2ccc(SC)c(OC)c2)c1=O 71890079 NRNOTLGBDRNZDN-UHFFFAOYSA-N 331.397 1.680 30 40 EDEB C#CCCN1CCN(C(=O)c2ccc(N3CCC(O)CC3)cc2)CC1 73228483 HCQZFQVZQFFAIY-UHFFFAOYSA-N 341.455 1.429 30 40 EDEB N#CCCN(CCN1CCOCC1)C(=O)c1noc2c1CCCCC2 131735627 HTVJNTBYEQWYKM-UHFFFAOYSA-N 346.431 1.632 30 40 EDEB C/N=C(/NCCc1nnc2ccccn12)N(C)CCC1CCOCC1 97229960 SAPMBMYYGVRZLI-UHFFFAOYSA-N 344.463 1.596 30 40 EDEB C/N=C(/NCc1cccc(OCCN2CCOCC2)c1)NC1CC1 75582790 KDIWHPNZRFOIOX-UHFFFAOYSA-N 332.448 1.225 30 40 EDEB COC(=O)c1sccc1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O 7615985 MRACIYFMOJNGPD-UHFFFAOYSA-N 345.380 1.824 30 40 EDEB N#Cc1c(F)cccc1N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 40514158 FYLXFXZLQCGGLZ-UHFFFAOYSA-N 326.331 1.348 30 40 EDEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1 105410456 YQOIWXXWIRRNJQ-ZLUVHCIYSA-N 341.323 1.832 30 40 EDEB CC(C)NC(=O)[C@H](C#N)C(=O)[C@@H]1CCCN(C(=O)c2ccccc2)C1 102762033 CICUEIBFAKSOAL-HZPDHXFCSA-N 341.411 1.772 30 40 EDEB CC[C@@]1(C)NC(=O)N(CCCNc2ccc(C#N)cc2[N+](=O)[O-])C1=O 95395776 NFBCKYCMQKEODT-MRXNPFEDSA-N 345.359 1.989 30 40 EDEB N#CC1(NC(=O)COc2ccc(S(N)(=O)=O)cc2)CCCCC1 44917031 XOWWYRYCRSJZJV-UHFFFAOYSA-N 337.401 1.055 30 40 EDEB C#CCN1CCC(C(=O)O[C@@H](C)C(=O)NCc2ccccc2)CC1 69980018 QWMLHKICISAYLE-HNNXBMFYSA-N 328.412 1.580 30 40 EDEB C[C@H](C(=O)N(Cc1ccc(C#N)cc1)CC(F)(F)F)S(C)(=O)=O 71903449 RNZPPDMLEXBDEK-SNVBAGLBSA-N 348.346 1.882 30 40 EDEB N#Cc1cc(N2CCN(C(=O)c3cccnc3)CC2)ccc1[N+](=O)[O-] 97144516 FKWKIJRAVXAXDD-UHFFFAOYSA-N 337.339 1.824 30 40 EDEB CN(Cc1cnn(-c2ccccc2)c1)S(=O)(=O)CC1(C#N)CC1 95469266 XEGHSOUQXVCAMN-UHFFFAOYSA-N 330.413 1.938 30 40 EDEB Cc1nnsc1C(=O)NCC1CCN(c2ncccc2C#N)CC1 70929052 CCXWQCPSCNHDND-UHFFFAOYSA-N 342.428 1.760 30 40 EDEB Cc1c(/C(O)=N/S(=O)(=O)N2CCc3ccccc3C2)cnn1C 78556609 VYBAJMAVURKDJW-UHFFFAOYSA-N 334.401 1.336 30 40 EDEB Cc1cccc(Cc2c(N)cc(C#N)n2CC(=O)N2CCOCC2)c1 225859397 ULHIUCVZZRAUNQ-UHFFFAOYSA-N 338.411 1.700 30 40 EDEB CCN(C[C@H](C)C#N)S(=O)(=O)N1CC(Oc2ccc(C#N)cc2)C1 225711451 CPLXLTGELQSRMZ-CYBMUJFWSA-N 348.428 1.348 30 40 EDEB Cc1ccc([C@H]2CN(S(=O)(=O)N(C)[C@H](C)CC#N)CCO2)o1 252548999 QOTSLQLVILTRPI-BXUZGUMPSA-N 327.406 1.440 30 40 EDEB O=C1NC(=S)N=C(O)/C1=N\Nc1cc([N+](=O)[O-])ccc1Cl 16385824 PZWIWKNBXIBASF-UHFFFAOYSA-N 327.709 1.387 30 40 EDEB Cc1nc(N2CCC[C@@](O)(CC(=O)N(C)C)C2)c(Cl)cc1C#N 591618435 QPNJJXDBKCWNFC-MRXNPFEDSA-N 336.823 1.725 30 40 EDEB C#C[C@](C)(CC)OC[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 12421445 RNDBEXZLKHMCHR-UYAOXDASSA-N 346.471 1.997 30 40 EDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O 40116175 JARLZBOWIFCJLV-UHFFFAOYSA-N 339.417 1.588 30 40 EDEB Cc1nn(-c2ccccc2)c(CSc2nc(N)nc(N)n2)c1C#N 12254581 LIJRVPOIAZEROB-UHFFFAOYSA-N 338.400 1.694 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)c2ccc(Cl)cc2)c1 42726681 CPVWLVZOARANGW-AWEZNQCLSA-N 332.743 1.894 30 40 EDEB N#C[C@]12C(=O)NC(=O)[C@]1(C#N)[C@@H]1C=C[C@@H]2[C@H]2C=C(Br)[C@H]21 104284343 IWHHHNOLCACJGE-ITMHUOMSSA-N 330.141 1.003 30 40 EDEB O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1cccnc1 408527265 LLXQYBQPPAFHSO-VTPLQMEGSA-N 326.356 1.667 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)c2ccc(F)cc2)CC1 91540829 VPCXPOQTIZHPKC-KRWDZBQOSA-N 332.423 1.954 30 40 EDEB C=CCN(C(=O)c1cc2ccccc2c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1 71821884 AFMTZGIJEWKYBW-ZDUSSCGKSA-N 346.408 1.343 30 40 EDEB CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218017905 JAZXNKZQBHGWAS-HEHGZKQESA-N 339.413 1.659 30 40 EDEB C[C@@H]1[C@@H](C)[S@@](=O)CCN1S(=O)(=O)c1cccc(F)c1C#N 96428118 BBODFNKQTFOSCM-ODXZIHIVSA-N 330.406 1.227 30 40 EDEB CO[C@@H]1C[C@@H](c2n[nH]c(C3CC3)n2)N(Cc2cc(C#N)n(C)c2)C1 583617532 NGKBQHWLZSWRDN-CABCVRRESA-N 326.404 1.854 30 40 EDEB C#CCNC(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 5008281 OLEKSXSWQMJOAR-CQSZACIVSA-N 335.429 1.081 30 40 EDEB N#Cc1c(Cl)nsc1N1CCC[C@@H](C(=O)N2CCOCC2)C1 51622483 KZRMFFMGBYWFKN-SNVBAGLBSA-N 340.836 1.743 30 40 EDEB N#Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 2617846 GIMKOEWGYZRHRX-UHFFFAOYSA-N 329.381 1.178 30 40 EDEB CC/N=C1\S/C(=C/c2ccc(OCC(N)=O)cc2)C(=O)N1CC 100249007 JUOZGBYDUNRGAD-SIJMIEFHSA-N 333.413 1.863 30 40 EDEB CN1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 101318991 BFQFEVDGYKBYDD-GHMKZFAXSA-N 330.475 1.684 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2c2ccccc2)cc1 58203161 DAPKVLYZVCZKRN-MRXNPFEDSA-N 341.392 1.420 30 40 EDEB CS(=O)(=O)N1CCC(CNc2ccc(Cl)c(C#N)n2)CC1 67370747 BQEKORUUFAZBSI-UHFFFAOYSA-N 328.825 1.690 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(C(=O)O)cc2)C1=O 16577048 AWXIKZHWSBGPCO-OUKQBFOZSA-N 343.339 1.725 30 40 EDEB Cc1ccc(F)c(-n2nnnc2Cn2nc(C)c(C)c(C#N)c2=O)c1 69451387 AHCLKNGXINVFBQ-UHFFFAOYSA-N 339.334 1.203 30 40 EDEB Cc1cccc2c1NC(=O)/C2=N\Nc1ccc(S(N)(=O)=O)cc1 18083424 AEVUOGUMOQAWBH-UHFFFAOYSA-N 330.369 1.411 30 40 EDEB CCN1CCN(C2CCN(CC(=O)NC3(C#N)CCCC3)CC2)C1=O 69875359 UJNBPILQAFYSIY-UHFFFAOYSA-N 347.463 1.161 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1cccc(F)c1 218356664 JMMWVSUJJWNVMQ-YDHLFZDLSA-N 325.361 1.799 30 40 EDEB C=C1[C@@H](C(=O)N2CCCSCC2)[C@H]1C(=O)N1CCCSCC1 585121359 NEQRJDVRYIMAPI-OKILXGFUSA-N 340.514 1.720 30 40 EDEB CCC(=O)[C@@H]1CCCCN1S(=O)(=O)C[C@@H](C#N)C1CCOCC1 1615548585 GMBLCFVNXCVCOE-CABCVRRESA-N 342.461 1.716 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1Nc1cnn(CCN2CCOCC2)c1 69557448 UGLHVPRTXPFDFZ-UHFFFAOYSA-N 342.359 1.739 30 40 EDEB COc1cc(/C=N/Nc2nc3c(=O)[nH]cnc3[nH]2)cc(OC)c1OC 6294799 GYTXMAYMNCDYAM-NGYBGAFCSA-N 344.331 1.118 30 40 EDEB Cc1cn2nc(N[C@H]3CCN(C(=O)c4ccc(C#N)cn4)C3)ccc2n1 552309187 ZPXXCWTUHYAKDG-AWEZNQCLSA-N 347.382 1.631 30 40 EDEB N#Cc1cccnc1N1C[C@@H]2CN(c3ncnc4c3CCC4)C[C@H]2C1 2086861170 OYIXFOYOPDMROK-HUUCEWRRSA-N 332.411 1.805 30 40 EDEB C#CCNC(=O)CNC(=O)[C@H](C)Oc1ccccc1Br 78999538 MEUXOYDHXYPHMJ-JTQLQIEISA-N 339.189 1.082 30 40 EDEB C#CCOc1ccc([C@H]2CC(=O)Nc3ncnn32)cc1Br 6157386 NBZULHODSYARMI-LLVKDONJSA-N 347.172 1.984 30 40 EDEB N#CCCN1CCN(C[C@H](CC(=O)Nc2ccccc2)C(=O)O)CC1 61719863 WCGPOOCPWVJNNQ-HNNXBMFYSA-N 344.415 1.247 30 40 EDEB C/C(=N\NC(=S)NC[C@H]1CCCO1)[C@@H]1Cc2ccccc2C(=O)O1 54279965 KEGYLVPUWMLLKE-RNCGYYIHSA-N 347.440 1.787 30 40 EDEB CN(C)CCCN(CCC#N)S(=O)(=O)c1ccc(F)c(F)c1 69971713 OXNANTRDKLJGOG-UHFFFAOYSA-N 331.388 1.821 30 40 EDEB C[C@H]1CN(C)CCN1C(=O)C1CCN(c2ccc(C#N)cn2)CC1 89937880 SAGUVKBNFQHDGX-AWEZNQCLSA-N 327.432 1.332 30 40 EDEB N#Cc1c[nH]c(C(=O)N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)c1 95406899 JFNPHTIMSGCERR-UHFFFAOYSA-N 348.366 1.361 30 40 EDEB CC/N=C(/NCC)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 22001537 OHVLUMXZCQGDPV-GFCCVEGCSA-N 349.412 1.735 30 40 EDEB C[C@]12CNC[C@@](C)(CN(c3cc(C#N)c(C#N)cc3[N+](=O)[O-])C1)C2=O 100150256 CWWVXSZFUUSIGV-IRXDYDNUSA-N 339.355 1.343 30 40 EDEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)c(S(=O)(=O)O)c2)nc1 1675202 FJJOZWFPOYJDDF-MKMNVTDBSA-N 338.301 1.388 30 40 EDEB CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC(=O)O)cc1 4993164 OOFNFRFDQXKJPU-HNNXBMFYSA-N 333.340 1.844 30 40 EDEB CN1C(=O)C(=NNc2ccc(SC(F)F)cc2)C(=O)N(C)C1=O 107894362 MRVAQLUTGMXAMA-UHFFFAOYSA-N 342.327 1.820 30 40 EDEB COC(=O)c1cccc(C(=O)[C@H](C#N)c2nnc3n2CCCCC3)n1 58280321 NORYZWYQGXNTBW-NSHDSACASA-N 339.355 1.676 30 40 EDEB COc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)ccc1O 100201442 FPTBVGCSCOBTBZ-RCWZRZSISA-N 338.363 1.788 30 40 EDEB Cn1c(=O)/c(=C\c2cccc(C#N)c2)s/c1=C\C(=O)c1ccco1 12897037 JKJYHGIHENKQCI-IPPJXQLGSA-N 336.372 1.404 30 40 EDEB N#Cc1nccnc1N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1 96005005 YQSJGPNPNHXFGU-ZDUSSCGKSA-N 335.433 1.179 30 40 EDEB Cc1nn(C/C(N)=N/OC(=O)c2ccccc2F)c(C)c1[N+](=O)[O-] 17070577 XQULTKBQWWQKFA-UHFFFAOYSA-N 335.295 1.676 30 40 EDEB CCCn1nnnc1CN1CC[C@@H](CNc2ccc(C#N)cn2)C1 97200638 WHVFRSJQKNHAHI-AWEZNQCLSA-N 326.408 1.284 30 40 EDEB COCCN1CC2(CCN(C(=O)c3cccc(C#N)c3)CC2)C1=O 96202846 DKFZSCSJOZMRRH-UHFFFAOYSA-N 327.384 1.269 30 40 EDEB Cc1nccc(N=C(O)N2CCC[C@@H](Cn3nc(C)nc3C)C2)n1 330130420 PACCICCKYZIFNV-CQSZACIVSA-N 329.408 1.951 30 40 EDEB N#Cc1cccc(CN2CC[C@@H]3[C@@H]2CC(=O)N3CCN2CCCC2)c1 96183933 UFTNXZBRTIHRCE-MOPGFXCFSA-N 338.455 1.829 30 40 EDEB N#Cc1cccc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCCC4)C[C@@H]32)c1 96183626 FHPBIRMJRPBYRW-OKZBNKHCSA-N 325.412 1.912 30 40 EDEB C=C[C@H]1OCC[C@@H]1CNC(=O)c1cc(=O)n(C)cc1Br 1615036728 QDJBMPYARZBYPE-BXKDBHETSA-N 341.205 1.469 30 40 EDEB COc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1 19880076 JEPFCTSZZNZRPV-UHFFFAOYSA-N 339.380 1.660 30 40 EDEB CC1(C)OB(c2ccc(CN3CCOCC3)c(C#N)c2)OC1(C)C 202929623 PTSMITOSWFIVDQ-UHFFFAOYSA-N 328.221 1.690 30 40 EDEB N#Cc1cccc(N2C[C@]3(CCN(C(=O)[C@@H]4CCOC4)C3)CC2=O)c1 1565550170 SHTHMXYHLAPAMQ-DNVCBOLYSA-N 339.395 1.550 30 40 EDEB C=CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1)C1=C(COC1=O)N2 4496000 JMQZRWXIJRGCTL-LBPRGKRZSA-N 337.335 1.091 30 40 EDEB C=C(C)CN(CC)S(=O)(=O)c1cc(CNC(C)=O)ccc1OC 55217517 MAPBWFUEFIVWFA-UHFFFAOYSA-N 340.445 1.918 30 40 EDEB COc1cccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101313618 XJNUAZDEHNMGTD-ASTIVABDSA-N 340.426 1.317 30 40 EDEB COc1ccc(N/C(N)=N\c2nc(=O)c3c([nH]2)CCCC3)c(OC)c1 13549283 VVDLDSRUVNTTPY-UHFFFAOYSA-N 343.387 1.724 30 40 EDEB CN1CCc2ncnc(N3CCN(Cc4ccc(C#N)cc4)CC3)c2C1 65487799 ZHFQDYKNAQPQKM-UHFFFAOYSA-N 348.454 1.658 30 40 EDEB CCc1nnc(/N=C(\O)C(=O)NCCOC(=O)c2ccccc2)s1 4658928 BEFMBXNQKIKMJI-UHFFFAOYSA-N 348.384 1.662 30 40 EDEB N#Cc1c(F)cccc1Nc1cnn(C[C@@H](O)CN2CCOCC2)c1 69740574 DAGJJNFQRVELSR-AWEZNQCLSA-N 345.378 1.331 30 40 EDEB C=CCN(CC(=O)O)S(=O)(=O)c1cncc(Br)c1 92464077 LGUMWSHKURNSIA-UHFFFAOYSA-N 335.179 1.105 30 40 EDEB CCOC(=O)C1=C(C)N/C(=N\C#N)N[C@H]1c1ccccc1[N+](=O)[O-] 72467756 XCRPTQWBGNKUNN-ZDUSSCGKSA-N 329.316 1.503 30 40 EDEB C[C@H]1CCCC[C@@H]1NC(=O)CO/N=C(/N)CN1CCOC(C)(C)C1 69778084 VWDJBVBCTSNABJ-KBPBESRZSA-N 340.468 1.081 30 40 EDEB COc1ccc([C@@H]2CCCN2C(=O)Cn2cnc(C#N)n2)c(OC)c1 53619402 TUHXPSCWUUHAOO-AWEZNQCLSA-N 341.371 1.531 30 40 EDEB C[C@H]1CN(C(=O)c2cc(C#N)cn2C)CCN1C(=O)OC(C)(C)C 81790015 AUCYQPUENKKJLZ-LBPRGKRZSA-N 332.404 1.978 30 40 EDEB N#Cc1cnc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)c(Cl)c1 1889101238 YOZKAOOQAUSVGH-NSHDSACASA-N 340.836 1.657 30 40 EDEB N#Cc1ccc(N2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)cn1 596345241 POHOJZHHEJGSKJ-CALCHBBNSA-N 332.363 1.575 30 40 EDEB N#Cc1c(F)cccc1NCCNC(=O)[C@@H]1CC(=O)N(CC2CC2)C1 53469163 PKDIZVGJCMDELX-CYBMUJFWSA-N 344.390 1.484 30 40 EDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 104052315 VKYNYPBNPCWUIW-KUGNCIDVSA-N 327.296 1.575 30 40 EDEB Cc1nc(C)n(C[C@H]2CN(c3nnc(C)c(C)c3C#N)CCO2)n1 72276532 HERHHTYGZAWNSI-CQSZACIVSA-N 327.392 1.079 30 40 EDEB Cc1c(CCC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(N)ccc12 59298601 OAGKZXQEKPBPAI-UHFFFAOYSA-N 344.323 1.223 30 40 EDEB c1ccc(CCN/C(=N\C2CC2)NCCCOC[C@@H]2CCCO2)nc1 95350558 SLWNTNPDGNKDQP-SFHVURJKSA-N 346.475 1.907 30 40 EDEB C[C@H]1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](O)C3=O)[C@H](O)[C@@H](O)[C@H]12 106601547 WXCLYJRXZRNKLS-ZJHBILJRSA-N 348.439 1.246 30 40 EDEB C[C@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1cccnc1 44916955 XAOBUAAHNZXHFE-ZDUSSCGKSA-N 343.408 1.745 30 40 EDEB C=CCOc1ccc(Cl)c(C(=O)N[C@H]2CCS(=O)(=O)C2)n1 58417267 ZKLCNTHWGCIRQD-VIFPVBQESA-N 330.793 1.217 30 40 EDEB Cc1cc(=O)[nH]/c(=N\N=C\c2ccc(OC(=O)c3cccnc3)cc2)[nH]1 5071661 ABTZQJGJALODCB-KEBDBYFISA-N 349.350 1.560 30 40 EDEB C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F 4565535 BJYCABBJFAMGEW-UHFFFAOYSA-N 344.346 1.186 30 40 EDEB Cc1cc(NC(=O)[C@@H](C)N2CCN(c3cc(C#N)ccn3)CC2)on1 96305373 QSRPWBBUOUKZFO-CYBMUJFWSA-N 340.387 1.399 30 40 EDEB Cc1nnc(N2CCN(C(=O)c3ccoc3C)CC2)c(C#N)c1C 71819386 WZQDHQBVXQLFBI-UHFFFAOYSA-N 325.372 1.829 30 40 EDEB N#Cc1ccc(CCC(=O)N2CCC[C@H](N3CCNC3=O)C2)cc1 71830367 GNEGNHJHTQDTSV-INIZCTEOSA-N 326.400 1.507 30 40 EDEB CCOC(=O)N1CCN(c2oc(-c3cccnc3)nc2C#N)CC1 35672200 ZMOLEBNCBHEFIH-UHFFFAOYSA-N 327.344 1.887 30 40 EDEB N#CC1(C[C@@H](O)CN2C[C@@H]3Oc4c(F)ccc(F)c4O[C@@H]3C2)CC1 528524772 HHLODUQDRGTKQB-HONMWMINSA-N 336.338 1.844 30 40 EDEB CN(C)C(=O)CN/C(=N/C1CCCC1)N1CC[C@@H]2OCCC[C@H]2C1 195563375 HJUPIFJDDAZDBO-HOCLYGCPSA-N 336.480 1.464 30 40 EDEB C#CCN(C)C(=O)c1cnn(C(C)(C)C)c1I 585132074 NULKLTVTDFHUBS-UHFFFAOYSA-N 345.184 1.948 30 40 EDEB CC(C)(CO)Cc1cn([C@H]2CCN(c3ccc(C#N)cc3)C2=O)nn1 603197103 ZOJRJRARLDHPPL-INIZCTEOSA-N 339.399 1.689 30 40 EDEB C=CCN(CC(F)(F)F)C(=O)Cn1c(=O)n(C)c2ccccc21 58289686 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HBWHEPPUFSMIOX-SECBINFHSA-N 349.372 1.544 30 40 EDEB O=C(C[N+]12CCN(CC1)CC2)NCCc1ccc(Cl)cc1Cl 13133967 IGVAYTZHBVOCSO-UHFFFAOYSA-O 343.278 1.798 30 40 EDEB C[C@H]1CN(CC(=O)N(C)C2(C#N)CCCCC2)CCN1C[C@@H](C)O 71864270 FMSDBWWSDIBCFD-JKSUJKDBSA-N 336.480 1.058 30 40 EDEB Cc1cnn(C[C@@H]2CCCN2C(=O)CN(C)c2ccc(C#N)cn2)c1 70040271 CZWHLXRSDZSMOQ-INIZCTEOSA-N 338.415 1.586 30 40 EDEB N/C(=N/Cc1cc(F)ccc1F)N1CCN(c2ccccn2)CC1 95964060 RRINYZYJBWZPPQ-UHFFFAOYSA-N 331.370 1.997 30 40 EDEB N#Cc1cnc(N2CCC([C@H](O)C(=O)NC3CC3)CC2)c(Cl)c1 548673732 XVPXXCKMMFGWBK-AWEZNQCLSA-N 334.807 1.463 30 40 EDEB O=C(c1ccccc1)N1CCC(/N=C(/O)N[C@@H]2[C@H]3COC[C@H]32)CC1 329927064 LHHRZLKDYYMXTH-ZSHCYNCHSA-N 329.400 1.440 30 40 EDEB C#CCN(C)Cc1nc(C2(O)CCN(C(=O)NCC=C)CC2)cs1 225470244 BEWAHVODPKQITC-UHFFFAOYSA-N 348.472 1.387 30 40 EDEB biogenic,in-vitro N#Cc1ncc(N2CC3(C[C@H](OCC4CCOCC4)CS3)C2)cn1 247704990 CXWQQEDOMRJGRE-HNNXBMFYSA-N 346.456 1.856 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)CC 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NTPKXSDCMXFLDY-CQSZACIVSA-N 342.403 1.026 30 40 EDEB C[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(Br)cc1 14143803 AEWFMOKDGUQWHL-SECBINFHSA-N 334.177 1.790 30 40 EDEB C[C@H](/N=C(/O)N1CCCS(=O)(=O)CC1)c1c(F)cncc1F 329703849 JCMVBYJFTKFBNH-VIFPVBQESA-N 333.360 1.455 30 40 EDEB CC/N=C(/NCCc1ccco1)NC[C@@H]1CN2CCCC[C@@H]2CO1 97377506 QKQLANXMQLAIEB-NVXWUHKLSA-N 334.464 1.631 30 40 EDEB CC(C)(C)OC(=O)NCc1ncncc1B1OC(C)(C)C(C)(C)O1 953095510 MVMUTHDTTXSDSC-UHFFFAOYSA-N 335.213 1.801 30 40 EDEB COc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc(OC)c1OC 3581868 JYXGKCVSFNFVOY-JFDDCEBESA-N 346.335 1.941 30 40 EDEB Cc1ccc(C#N)c(N2CCO[C@H](C(=O)N3CCSCC3)C2)n1 1889096185 BVYIMGCONRHBJD-AWEZNQCLSA-N 332.429 1.042 30 40 EDEB COc1ccc(C#N)cc1NC(=O)N(C)Cc1nnc2n1CCC2 50107631 LELKZZYLEQSHDT-UHFFFAOYSA-N 326.360 1.768 30 40 EDEB C=CCn1c(N)nnc1SCc1cc(=O)n2c(C)csc2n1 32779017 CSMUIFKSNFNZOU-UHFFFAOYSA-N 334.430 1.716 30 40 EDEB C=CCc1cc(C(=O)N2CCN(C[C@@H](C)O)CC2)cc(OC)c1OC 69819975 KEEGXPBTFREKGR-CQSZACIVSA-N 348.443 1.571 30 40 EDEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccn1 34898210 FUGDXZKBKRWFJP-UHFFFAOYSA-N 344.396 1.805 30 40 EDEB CN(C(=O)CN1CCC(C(=O)NCc2ccco2)CC1)C(C)(C)C#N 58354815 OOAQTTGQGVYUTQ-UHFFFAOYSA-N 346.431 1.368 30 40 EDEB CCOC(=O)/C(=N/Nc1cc2c(cc1[N+](=O)[O-])OCCO2)C(C)=O 102949387 WLJBOERXDYRBBX-DTQAZKPQSA-N 337.288 1.286 30 40 EDEB COC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cc1 42302982 MVMOWOQFVJOCCU-UHFFFAOYSA-N 344.348 1.464 30 40 EDEB COC(=O)CCCN(C)S(=O)(=O)c1ccc(Cl)c(C#N)c1 48374290 ANVXGNWTEXKTIQ-UHFFFAOYSA-N 330.793 1.785 30 40 EDEB N#Cc1cc(Cl)ccc1N1CCN(C(=O)C(=O)NC2CC2)CC1 69580843 TYMVEZXXDDRZAM-UHFFFAOYSA-N 332.791 1.139 30 40 EDEB CCN(CCC/N=C(/NCc1ccccc1)N(C)C)S(C)(=O)=O 72272516 DZHDYZMHUBTYIP-UHFFFAOYSA-N 340.493 1.365 30 40 EDEB O=C(C[C@H]1NC(N/N=C/c2ccccc2)=NC1=O)Nc1ccccc1 71287807 CZZPVVMLFKCMPP-IYSPOMMRSA-N 335.367 1.493 30 40 EDEB COCCCN(C)C(=O)N1CCN(c2cccc(F)c2C#N)CC1 190517279 VWTJLTGFCIMOAZ-UHFFFAOYSA-N 334.395 1.908 30 40 EDEB CO[C@H]1C[C@@H](C(=O)N2CCCN(c3ccccc3C#N)CC2)N(C)C1 583617915 JLZKOEXCWOYGHE-WMZOPIPTSA-N 342.443 1.316 30 40 EDEB CCCCCCCN1N=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 48520859 HZOUPZLHTCALRO-UHFFFAOYSA-N 346.435 1.600 30 40 EDEB CC1(C)OB(c2ccc(N3C[C@@H](CO)OC3=O)cc2F)OC1(C)C 215897191 LYCITGUZCIFODE-NSHDSACASA-N 337.156 1.442 30 40 EDEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/C3CC3)NC2=O)c([N+](=O)[O-])c1 7126657 CWEDNCJZUACACU-GFCCVEGCSA-N 348.384 1.982 30 40 EDEB CCN(CC)c1ccc(/C=N/n2nnnc2N)cc1Br 5736559 WEXYTWYDDQFWPD-OVCLIPMQSA-N 338.213 1.746 30 40 EDEB C[C@@](C#N)(NC(=O)CN1CCN(Cc2ccccc2F)CC1)C1CC1 21867002 LCAKOKSJTSXDSL-IBGZPJMESA-N 344.434 1.752 30 40 EDEB C=CCOc1ccc(CN2CCN(CC(=O)NC3CC3)CC2)cc1 22793224 ZYYAYDGREYCPTR-UHFFFAOYSA-N 329.444 1.648 30 40 EDEB CCNC(=O)NC(=O)CNc1ccc(OCC(F)(F)F)c(C#N)c1 55850032 XSADIBCHPLLHJI-UHFFFAOYSA-N 344.293 1.757 30 40 EDEB CCOC(=O)[C@H]1CCCCN1C(=O)COc1ccc(C#N)cc1OC 48264737 HHQKCSZPCDXKSY-CQSZACIVSA-N 346.383 1.890 30 40 EDEB N#Cc1cccnc1NC[C@@H]1CCN(CC(=O)NCc2ccco2)C1 65516165 NYSQGPNINOPACK-AWEZNQCLSA-N 339.399 1.596 30 40 EDEB CCc1nnc(N/N=C/c2cc(Br)ccc2OC)n1N 5318724 AQPWIIBRPMXFCO-VIZOYTHASA-N 339.197 1.771 30 40 EDEB N#CC1(NC(=O)CN(CCCO)CC(F)(F)F)CCCCCC1 65608761 SQFDVXHACCFTTR-UHFFFAOYSA-N 335.370 1.966 30 40 EDEB COc1ccccc1N1/C(=N/C(C)=O)S[C@H]2CS(=O)(=O)C[C@H]21 5489952 DLXKFWXQEHCVPV-OQDYUYOUSA-N 340.426 1.317 30 40 EDEB Cn1ncnc1CNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 83538343 PDTMEEWAZQOKQR-UHFFFAOYSA-N 345.306 1.184 30 40 EDEB CC(=O)Nc1ccc(CNS(=O)(=O)c2cccc(C#N)c2)cc1 25374290 KBGDFIJWZIRZSF-UHFFFAOYSA-N 329.381 1.995 30 40 EDEB CC(C)N1C(=O)N[C@]2(CCN(CCOc3ccccc3C#N)C2)C1=O 84597364 HUJRYRULQSKWTN-SFHVURJKSA-N 342.399 1.342 30 40 EDEB C/N=C1/S[C@H](CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)C(=O)N1C 11851757 ONHSNPJAIVOKAJ-BFWGRDPESA-N 336.373 1.791 30 40 EDEB Cn1c(N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]32)nc2cccnc21 1889175189 RJZAIRAEWSLWTA-GDBMZVCRSA-N 345.410 1.950 30 40 EDEB COc1cccc(C(=O)N2CCN(C[C@H](C#N)CCC#N)CC2)c1 40497401 OUFAPMLUJYORTF-HNNXBMFYSA-N 326.400 1.897 30 40 EDEB Cc1c(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)cc(C#N)n1C 53107360 YVMOPFYSDYQWMJ-NSIKDUERSA-N 342.380 1.345 30 40 EDEB CCCCn1c(N/N=C/c2cccnc2)nc2c1c(=O)[nH]c(=O)n2C 33889625 JHHCFRNEZHPHCO-VCHYOVAHSA-N 341.375 1.064 30 40 EDEB CCCn1cc(CN2CCCN(c3nccnc3C#N)CC2)cn1 105792778 CFSFSHOOBZJTTQ-UHFFFAOYSA-N 325.420 1.667 30 40 EDEB C[C@H](C(=O)NC1CC1)N1CCN(Cc2cccc(C#N)c2F)CC1 95454766 BEXJCCGLGVGBAZ-CYBMUJFWSA-N 330.407 1.482 30 40 EDEB C=CCN(Cc1ccc(Cl)s1)C(=O)CN1CCNC(=O)C1 57676471 BJCVXWNYQWHBKP-UHFFFAOYSA-N 327.837 1.348 30 40 EDEB CN1N=C(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2F)CCC1=O 58267684 UURIZWWPWSMLFF-UHFFFAOYSA-N 347.755 1.733 30 40 EDEB N#CCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3564417 UOUFXBOAUSIUAG-UHFFFAOYSA-N 327.317 1.744 30 40 EDEB N#Cc1ccccc1OCC(=O)N[C@@H]1CCN(c2ccccc2)C1=O 68201282 VTRXGTGECOKXDF-MRXNPFEDSA-N 335.363 1.859 30 40 EDEB CCn1nc(C)cc1/C(O)=N/S(=O)(=O)c1ccc(F)c(C#N)c1 66737141 BGDDMPFJRFPVES-UHFFFAOYSA-N 336.348 1.916 30 40 EDEB CC1(C)OC[C@H]2C[C@]21NC(=O)Nc1cnn(-c2ncccc2C#N)c1 529062361 PWLKKYJGPKAOMA-PXAZEXFGSA-N 338.371 1.828 30 40 EDEB CCOc1cc(/C=N/Nc2nncn2N)cc([N+](=O)[O-])c1OCC 16688399 IMSLWESIOYAKGR-VIZOYTHASA-N 335.324 1.144 30 40 EDEB N#Cc1ccccc1S(=O)(=O)NC[C@H]1CCCN1c1nccs1 206784268 AKVNZESOUAMULJ-CYBMUJFWSA-N 348.453 1.962 30 40 EDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 5516613 NMZQHZOPHZNZCX-LQTLPLJTSA-N 342.417 1.837 30 40 EDEB C=CCN1/C(=N/C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 5302696 YRDMQMYZBWPXRE-FJOSAAFMSA-N 342.486 1.850 30 40 EDEB N#Cc1cnc(N2CCN(C(=O)Cc3ccccn3)CC2)c(Cl)c1 95973029 YCSMUNNTGAMDMZ-UHFFFAOYSA-N 341.802 1.893 30 40 EDEB COCCNC(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@H]12 108529377 WFFHLCXAOBSPPU-USXIJHARSA-N 347.390 1.049 30 40 EDEB CCOC(=O)C(=N\Nc1cccc(C)c1C)/C(C)=N/NC(N)=S 104125016 WJIWZDIOYVTVIV-NJKWAXQJSA-N 335.433 1.844 30 40 EDEB N#Cc1ccc(-c2cccs2)nc1SCC1=C[C@@H](O)N[C@H](O)N1 103769519 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40 EDEB CCc1cc(N2CC[C@H](CNc3ncccc3C#N)C2)n2ncnc2n1 65475316 NRGKPRGOVTUCGN-CYBMUJFWSA-N 348.414 1.892 30 40 EDEB N#Cc1ccc(NC(=O)N2C[C@H](N3CCCC3)[C@H](O)C2)cc1Cl 75094186 DKDVTPUWJPOQTE-LSDHHAIUSA-N 334.807 1.884 30 40 EDEB CCNC(=O)CCS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 195580571 YSVFPICVVAXVOV-UHFFFAOYSA-N 334.319 1.877 30 40 EDEB O=S(=O)(NCC#CCOc1ccc2c(c1)OCO2)c1cccnc1 90730984 JGMNCTHKPHVBML-UHFFFAOYSA-N 346.364 1.171 30 40 EDEB C#CCN(C)S(=O)(=O)c1cnc(N2CCCC2)c(C(F)(F)F)c1 1615046210 FQICVGOGDICONA-UHFFFAOYSA-N 347.362 1.954 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCC[C@@H](C(=O)N3CCOCC3)C2)n1 73350578 SFMWXPZSNGQFBF-OAHLLOKOSA-N 328.416 1.645 30 40 EDEB C=CCc1ccc(OCC(=O)N2CCC(C(N)=O)CC2)c(OC)c1 31078599 OQVITODSWUHZTA-UHFFFAOYSA-N 332.400 1.526 30 40 EDEB N#Cc1c(CN2CCN(C(=O)[C@H]3CCCO3)CC2)cn2ccccc12 40486047 YMUIZPWGGOJJAG-GOSISDBHSA-N 338.411 1.634 30 40 EDEB C=CCNC(=O)C[C@H]1C(=O)NCCN1Cc1c(F)cccc1Cl 55108423 GRWZIYVVMDBSHH-AWEZNQCLSA-N 339.798 1.472 30 40 EDEB Cc1ccc(N(CCC#N)C(=O)CSc2nc(N)cc(=O)[nH]2)cc1 12533574 IYGDYCPSSWJAHR-UHFFFAOYSA-N 343.412 1.700 30 40 EDEB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC#N)c(OC)c1 59226983 QCLYISKXTYNAJR-HNNXBMFYSA-N 345.355 1.789 30 40 EDEB N#Cc1cc(N2CCC(N3CCC[C@@H]3C(N)=O)CC2)ccc1[N+](=O)[O-] 97145261 WJXQNDPQYLPPCS-MRXNPFEDSA-N 343.387 1.385 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(N)=O)C2)cc1Cl 48230998 UHGBVXHXXSCAII-SNVBAGLBSA-N 327.793 1.098 30 40 EDEB C#Cc1cccc(N(C)C(=O)c2ccc(OC)c(-n3cnnn3)c2)c1 96005640 AEOXNBSITFWLFI-UHFFFAOYSA-N 333.351 1.929 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 5516600 KQELMFSUKFZQQF-PNZORISLSA-N 328.390 1.447 30 40 EDEB C=CCNC(=O)[C@H](C)N1CCN(C(=O)c2ccc(F)cc2F)CC1 69535766 SIPDQVPQHNDEOL-LBPRGKRZSA-N 337.370 1.413 30 40 EDEB COC(=O)[C@H](CNC(=O)c1cc(C#N)cn1C)Cc1ccccc1C 89689316 XGHOXRNBKVWIPE-INIZCTEOSA-N 339.395 1.967 30 40 EDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)C1(C#N)C#N 218187450 FGWCUCYHYIQIMJ-QWRGUYRKSA-N 325.187 1.993 30 40 EDEB C=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1ccc(OC)c(C(N)=O)c1 660066436 AKIUDAKITIZWEA-TXEJJXNPSA-N 336.413 1.666 30 40 EDEB N#Cc1nccnc1O[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225489805 MHWSWWOGALUTTG-ZDUSSCGKSA-N 344.396 1.580 30 40 EDEB C=CCc1ccc(OC[C@@H](O)CN2C(=O)NC(C)(C)C2=O)c(OC)c1 12807915 PSKMOTPRVNLRSG-ZDUSSCGKSA-N 348.399 1.494 30 40 EDEB N#Cc1cccnc1N1CCN(c2ccc(-n3cccn3)nn2)CC1 1888870059 FSSMKYMCQYOFCP-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB CCN=c1cc(C)nc(N2CCN(Cc3ccc(C#N)cc3)CC2)[nH]1 1889125240 MQRZXPSQXPQHFE-UHFFFAOYSA-N 336.443 1.833 30 40 EDEB N#Cc1cccnc1NCCNS(=O)(=O)c1cccc(Cl)c1 26712050 ZJHBJHQTGZZPRO-UHFFFAOYSA-N 336.804 1.997 30 40 EDEB C=CCn1c(=O)c(C(=O)NC2CC2)c(O)c2cc(OC)c(OC)cc21 100643325 JJAGKKKEVZVSRD-UHFFFAOYSA-N 344.367 1.803 30 40 EDEB CC1CCC(NS(=O)(=O)CC(=O)Nc2cccc(C#N)c2)CC1 69657970 NQIQYSONTMZAMC-UHFFFAOYSA-N 335.429 1.995 30 40 EDEB COc1cccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)c1 27023040 KJGUZJUOVZPOKE-UHFFFAOYSA-N 344.330 1.879 30 40 EDEB CCN(CC)C(=O)CN1CCN(c2ncc(C#N)cc2Cl)CC1 65531548 IMIOPQIGNDRHJL-UHFFFAOYSA-N 335.839 1.597 30 40 EDEB N#Cc1ccc(OC[C@@H](O)CN2CCO[C@H](c3nccs3)C2)cc1 65594042 ZVCNHOQEIGBTFX-HOCLYGCPSA-N 345.424 1.828 30 40 EDEB N#Cc1ncn(CC(=O)Nc2ncc(C(F)(F)F)cc2Cl)n1 14143123 XYXSZIJQTGUXCL-UHFFFAOYSA-N 330.657 1.856 30 40 EDEB C=CC[C@H](CO)CNC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 95986118 HWLRKQMEIAICMA-JTQLQIEISA-N 333.356 1.597 30 40 EDEB COc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409348836 PPVYFOVMOAONQH-UHFFFAOYSA-N 340.295 1.901 30 40 EDEB COCc1cc(C)n(CC(=O)Nc2ccc(C#N)cc2)c(=O)c1C#N 408600453 YUBHNESBJYQROH-UHFFFAOYSA-N 336.351 1.685 30 40 EDEB Cc1ccc(S(=O)(=O)/N=C(\O)COC2CCCC2)cc1C(N)=O 78989205 ABKFRAYXHAZOAG-UHFFFAOYSA-N 340.401 1.698 30 40 EDEB N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 36612661 GSSHVSCCBVAIGA-KKUMJFAQSA-O 337.315 1.003 30 40 EDEB C#Cc1cccc(NC(=O)C(=O)NC[C@H](CCO)c2ccccc2)c1 77914484 JONYSIRLAFLRGN-KRWDZBQOSA-N 336.391 1.889 30 40 EDEB CCc1ccc([C@H](C2=C(O)N[C@H](S)NC2=O)n2cccn2)cc1 223812636 YOZSKMIEDGJGCQ-CJNGLKHVSA-N 330.413 1.737 30 40 EDEB C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(c1ncc(F)cn1)C2 96229625 POHZRNPJYGIGSF-QGZVFWFLSA-N 333.411 1.303 30 40 EDEB C=C1[C@@H](C(=O)NCc2nccs2)[C@H]1C(=O)NCc1nccs1 585121386 OBAQQZZHYOSNMC-TXEJJXNPSA-N 334.426 1.334 30 40 EDEB Cc1ccc(NCC(=O)N[C@](C)(C#N)C(C)C)cc1-n1cnnn1 25742874 NQPTURXOPMKNQA-MRXNPFEDSA-N 327.392 1.437 30 40 EDEB N#Cc1cccnc1N1CCC(CNC(=O)NC2CCOCC2)CC1 225554991 UEYMKLDCQRDMPX-UHFFFAOYSA-N 343.431 1.648 30 40 EDEB NC(N)=NS(=O)(=O)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1 2350452 AGVMXCSKKGLXMT-RQZCQDPDSA-N 347.356 1.308 30 40 EDEB N#Cc1ncccc1S(=O)(=O)N1CCOC[C@@H]1c1cccc(F)c1 594868465 JXYZBCAWINYSNC-OAHLLOKOSA-N 347.371 1.855 30 40 EDEB CCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(Cl)cc2)n1 20064254 IDNDKLSGJYYTGR-UHFFFAOYSA-N 349.778 1.587 30 40 EDEB Cc1cccc(CNC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 50143385 HVIMMAFDJQQZOT-UHFFFAOYSA-N 336.399 1.689 30 40 EDEB Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3cccc(C#N)c3)ccc21 50530721 OPXQMJXCGUGWHZ-UHFFFAOYSA-N 342.380 1.549 30 40 EDEB Cn1cc(C(=O)[C@@H](C#N)C(=O)NC[C@@H]2CCCO2)c2ccccc21 103259594 QMGSTMHRHRQVAG-GXTWGEPZSA-N 325.368 1.796 30 40 EDEB C=CCN1C(=O)C(=O)N(Cc2nc(Cc3ccccc3)no2)C1=O 42787447 APVSILSAOWLZNN-UHFFFAOYSA-N 326.312 1.137 30 40 EDEB COc1ccc(C(=O)O)cc1S(=O)(=O)NCc1cccc(C#N)c1 48353476 UBYIOFJJMRXMLN-UHFFFAOYSA-N 346.364 1.744 30 40 EDEB O=C(CNC(=O)c1ccc(Br)cc1)/N=C1/NCCS1 2501886 QYQVLDWYHXEOLA-UHFFFAOYSA-N 342.218 1.398 30 40 EDEB N#C[C@]1(NC(=O)c2ccc(N3CCOCC3)c(F)c2)CCSC1 71883285 VWVKTUNNIPENSF-MRXNPFEDSA-N 335.404 1.791 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1Sc1nnc(C(F)(F)F)n1N 78406510 YXNNFWJRZIONCB-UHFFFAOYSA-N 330.251 1.942 30 40 EDEB CCOc1ncccc1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225801883 INSCBCXHIMXIKS-LBPRGKRZSA-N 339.355 1.435 30 40 EDEB CCOC(=O)/C(C(=O)c1cccc(C)c1)=C(/C)NN1CCOCC1 255189937 TWGVUYISNQCTHR-PEZBUJJGSA-N 332.400 1.852 30 40 EDEB C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2C1=C[C@H]2OC(=O)[C@](C)([C@H]1[C@@H]3C(=O)O)[C@@H]2O 253389041 SLSYEBAZQRZQID-JBIXQVAGSA-N 346.379 1.027 30 40 EDEB biogenic,in-vitro CNC(=O)[C@@H](C#N)C(=O)c1cnn(-c2cccc(Br)c2)c1 101001188 BKBPFGLUHYVNID-LBPRGKRZSA-N 347.172 1.703 30 40 EDEB C#CCNC(=O)CN(C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 52638636 JOXRNOITLJRPKB-DZGCQCFKSA-N 327.211 1.633 30 40 EDEB N#C[C@H](C(=O)NCc1ccccc1)C(=O)[C@@H]1CC(=O)N(CC2CC2)C1 102765866 LQKPAJXDXRNUQH-CVEARBPZSA-N 339.395 1.270 30 40 EDEB CC(=O)Nc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1 4350598 COLPLCMHWIHTJE-BXRZMRDGSA-N 334.357 1.041 30 40 EDEB Cc1cc(C)nc([C@@H](C#N)C(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)n1 78556500 DYCHZWFPIYUSTI-CABCVRRESA-N 326.400 1.918 30 40 EDEB N#Cc1ccc(CN2CC[C@H](NC(=O)NCc3ccco3)C2=O)cc1 195580428 JYRRUWKQKXNCAX-INIZCTEOSA-N 338.367 1.752 30 40 EDEB CC1(C)C[C@]1(C#N)NC(=O)CN1CC[C@H](c2ccccc2)NC1=O 597672162 SGKXDSPGRZAGBY-RDTXWAMCSA-N 326.400 1.951 30 40 EDEB N#Cc1cccc(C(=O)N2Cc3cncn3[C@H](C(=O)NCC3CC3)C2)c1 585095850 PGWKKBVEANWINI-KRWDZBQOSA-N 349.394 1.478 30 40 EDEB C[C@H]1CCCC[C@H]1NC(=O)CO/N=C(/N)CN1CCOC(C)(C)C1 69778087 VWDJBVBCTSNABJ-UONOGXRCSA-N 340.468 1.081 30 40 EDEB CCOc1ccc([C@@H]2[C@@]3(C#N)C(N)=N[C@@]4(OCCS4)[C@]23C#N)cc1 100212209 IBLROMSLRFYUTQ-XLNGHYISSA-N 340.408 1.990 30 40 EDEB Cc1nnc2ccc(N3C[C@H]4CN(c5ncccc5C#N)C[C@@H]4C3)nn12 2086865383 RUIZHTHKVLCXSO-GJZGRUSLSA-N 346.398 1.272 30 40 EDEB CCc1n[nH]c([C@@H]2CN(CCOc3ccc(C#N)cc3)CCO2)n1 78892534 VPULZTOZGPZVES-HNNXBMFYSA-N 327.388 1.691 30 40 EDEB O=C1C=C([C@H]2C(=O)c3ccccc3C(=O)[C@H]2O)c2ccccc2C1=O 100929011 AUHCWHZLBNAJIG-JXFKEZNVSA-N 332.311 1.892 30 40 EDEB CN1/C(=C\C(=O)C[n+]2cccc(C(N)=O)c2)C(C)(C)c2ccccc21 12565732 OMYLTQWBACTLBB-WQRHYEAKSA-O 336.415 1.954 30 40 EDEB CCNc1nc(NCC)nc(N/N=C/c2ccc(C(=O)OC)cc2)n1 5415313 WDCVSTUXNJKUQC-VXLYETTFSA-N 343.391 1.968 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(c2ncccn2)CC1 8112633 HUUGXEBHPODUHX-AWEZNQCLSA-N 337.383 1.464 30 40 EDEB C#CCCN1CCN(C(=O)c2cnn(CCN3CCCCC3)c2)CC1 95404131 WSYCWJHYYKPJLD-UHFFFAOYSA-N 343.475 1.150 30 40 EDEB CCN(CC)S(=O)(=O)c1ccc([C@H](C#N)C(=O)[C@H]2C[C@@H]2C)nc1 79330782 OYSQRZMSTCHEGT-UBHSHLNASA-N 335.429 1.944 30 40 EDEB CC(C)CS(=O)(=O)C1CN(C(=O)CCc2ccc(C#N)cc2)C1 96380027 FYLDKOFYHQTSAP-UHFFFAOYSA-N 334.441 1.772 30 40 EDEB CNC(=O)C[C@]1(O)CCCN(c2nc(C(F)(F)F)ccc2C#N)C1 591622302 SBYPLXVFILXFTN-CQSZACIVSA-N 342.321 1.439 30 40 EDEB COc1cc(Br)cc(/C=N/N=C2\NC(=O)CS2)c1O 5906609 FHYPGBPXVFZXBY-YIXHJXPBSA-N 344.190 1.716 30 40 EDEB O=Cc1ccccc1OCOc1ccccc1/C=N/Nc1nn[nH]n1 6322808 YBEUSPVIGUSZAW-RQZCQDPDSA-N 338.327 1.874 30 40 EDEB CC[N@@+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 257868411 NVOYVOBDTVTBDX-UNEISCCYSA-N 332.420 1.453 30 40 EDEB investigational COc1ccc([C@@H]2[C@@H](C)[C@]3(O)C[C@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 100096024 LSFCELFCWAUWCH-HHBBGTKASA-N 336.351 1.181 30 40 EDEB N#Cc1ccnc(N2CCN(c3ccc(NC(=O)C4CC4)nc3)CC2)n1 2298048035 WEIVEUMXONLHRX-UHFFFAOYSA-N 349.398 1.418 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1C 5370192 FIRLGONSTQMHGI-JHBCDZEYSA-N 338.454 1.925 30 40 EDEB C[C@]1(c2ccco2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O 14140990 MJEUEPWWIXHQIM-QGZVFWFLSA-N 338.323 1.557 30 40 EDEB N#Cc1c(NC(=O)c2n[nH]c(-n3cnnc3)n2)sc2c1CCCC2 4775596 KXUXBBQQIKZNON-UHFFFAOYSA-N 340.372 1.450 30 40 EDEB COCCN(CCC#N)S(=O)(=O)c1ccc2oc(=O)ccc2c1 69416852 ZYXAWGGEUGOXCI-UHFFFAOYSA-N 336.369 1.344 30 40 EDEB CCN1C[C@@H](C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CC1=O 69518957 HRZYIOSYDKFIMK-AWEZNQCLSA-N 344.390 1.214 30 40 EDEB N#CCc1ccc(OC[C@@H](O)CN2C(=O)[C@H]3CCCCN3C2=O)cc1 69736852 WKQWMLSAFRLJRN-GOEBONIOSA-N 343.383 1.309 30 40 EDEB C[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@@H]1CO 95443883 QDDJFIFAXCMIHK-IINYFYTJSA-N 328.821 1.993 30 40 EDEB CC/N=C(/NCCc1ccc(OC)c(OC)c1)NC[C@@](C)(O)CC 75611924 URFCHWVFAVQNDH-SFHVURJKSA-N 337.464 1.962 30 40 EDEB CNc1oc(-c2cc(S(=O)(=O)N3CCCC3)c(C)o2)nc1C#N 40283104 VTYWTANQFFRCJE-UHFFFAOYSA-N 336.373 1.941 30 40 EDEB C[C@H](C(=O)N1CCOCC1)N1CCN(CCCC(C)(C)C#N)CC1 96445719 FAGHDTDTLQTGOE-MRXNPFEDSA-N 336.480 1.181 30 40 EDEB COCC/N=C(/NCCc1ccco1)N1CC[C@@H]2OCCC[C@H]2C1 97377828 KFMMJBRKJHBVPC-RDJZCZTQSA-N 335.448 1.915 30 40 EDEB N#Cc1ccc(CN2CCN(C[C@H]3CCCS3(=O)=O)CC2)cc1 585133572 MJUOSDWRVDVOFF-QGZVFWFLSA-N 333.457 1.253 30 40 EDEB Cc1cc(F)cc(C#N)c1S(=O)(=O)N1CCC[C@H](CC(=O)O)C1 600891102 MENMVBHVHOTAPY-LLVKDONJSA-N 340.376 1.881 30 40 EDEB N#Cc1ncccc1S(=O)(=O)N1CCOC[C@H]1c1cccc(F)c1 594868464 JXYZBCAWINYSNC-HNNXBMFYSA-N 347.371 1.855 30 40 EDEB N#Cc1ccc(N2C[C@]3(CCN(C(=O)C4CC(O)C4)C3)CC2=O)cc1 585101611 OPHVPAJRFFQFFZ-GSQSYGFSSA-N 339.395 1.285 30 40 EDEB C=CCN1C(=O)C(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O 5806697 NUGATVWXRFDLPR-UHFFFAOYSA-N 345.399 1.048 30 40 EDEB C/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl 12558809 IJUAQYGUYYYSAO-IJUHEHPCSA-N 346.778 1.543 30 40 EDEB C#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O 15012765 AVUGMHLTUXDFQV-LCYFTJDESA-N 331.349 1.908 30 40 EDEB C=CCn1nnnc1SCC(=O)Nc1cccc(C(=O)NCC)c1 52895610 ALDSKRWTYYQCDJ-UHFFFAOYSA-N 346.416 1.340 30 40 EDEB CC12CN3CCN(CC(C3)/C1=N\N=C\c1ccc3c(c1)OCO3)C2 22917898 NVIZDVREVRFTJZ-QZLNRFKUSA-N 326.400 1.458 30 40 EDEB C#CCN1CCC(C(=O)N(C[C@H]2CCCO2)[C@H]2CCSC2)CC1 72277306 MRBLIGGUYXVHKW-DLBZAZTESA-N 336.501 1.845 30 40 EDEB C[C@](C#N)(NC(=O)CN1CCC[C@H](C(=O)NCC2CC2)C1)C1CC1 47980433 DMHHTFPGWXWPJP-KBXCAEBGSA-N 332.448 1.033 30 40 EDEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1Cl 16925841 AHVDRIOWDVVPHR-DHDCSXOGSA-N 340.752 1.478 30 40 EDEB C#CCN(C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C1CCCCC1 71840002 VTPSDDJMBVLUDO-UHFFFAOYSA-N 325.368 1.625 30 40 EDEB COCCN/C(=N/Cc1ccccc1)NCCN1CCOC[C@H]1C 69617322 QPEZHQWJCLHZEE-MRXNPFEDSA-N 334.464 1.089 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1 69617139 KDQDJJUVNRGFEO-DOMZBBRYSA-N 334.395 1.712 30 40 EDEB Cn1cc(C#N)cc1C(=O)OCCCn1nnc(-c2ccccc2)n1 83769125 RYNGMLGRCLTZHE-UHFFFAOYSA-N 336.355 1.797 30 40 EDEB C/N=C(/NCCNC(=O)C1CC1)NC[C@@H](c1ccco1)N1CCCC1 96404103 OELISXWFKVFYPO-HNNXBMFYSA-N 347.463 1.108 30 40 EDEB CC/N=C(/NCCc1ccccn1)N1CCN(C[C@@H]2CCCO2)CC1 84668069 FEGMWGWNFHQWQW-SFHVURJKSA-N 345.491 1.386 30 40 EDEB O=C1/C(=C/N2CCOCC2)Oc2c1ccc1c2CN(C2CC2)CO1 103895879 FIKNWUYFNYQKLY-YBEGLDIGSA-N 328.368 1.750 30 40 EDEB CN1C(=O)C(=Cc2cn(CC#N)c3ccccc23)C(=O)N(C)C1=S 4083678 DCVRNZNFONNMBR-UHFFFAOYSA-N 338.392 1.764 30 40 EDEB C=CCNC(=O)N1CCC[C@H](NS(=O)(=O)c2cccc(F)c2)C1 71856588 SWMFTZLXUGAIAD-ZDUSSCGKSA-N 341.408 1.464 30 40 EDEB C[C@@H]1CC(=O)C2=C(CC[C@@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@@]23O)C1 31164721 UTAIBCIOWTVUDJ-TYRHLMEOSA-N 344.363 1.174 30 40 EDEB biogenic,in-vitro Cc1nn(C)c(NC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1C#N 585125005 CUASKLOGOCLJMA-LLVKDONJSA-N 333.392 1.796 30 40 EDEB COc1ccc(NC(=O)NCC#CCN2CCOCC2)c(OC)c1 75164905 UBEYXNSABJRTOJ-UHFFFAOYSA-N 333.388 1.161 30 40 EDEB CN(C)c1cc(C#N)cc(C(=O)N2CCCC[C@@H]2c2nc(O)n[nH]2)c1 569217048 GKORJVBOFCFIBJ-CQSZACIVSA-N 340.387 1.815 30 40 EDEB N#CCN1CCN(CC(=O)Nc2cccc(Br)c2)CC1 20130829 PLECSRSWWMWEHC-UHFFFAOYSA-N 337.221 1.529 30 40 EDEB CC(C)C(=O)N1CCN(CCC(=O)Nc2ccccc2C#N)CC1 31545042 VWADRSXPXDLZGL-UHFFFAOYSA-N 328.416 1.687 30 40 EDEB Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@H](Cn2cncn2)C1 96496868 HPJMYSYIUXNPAL-OAHLLOKOSA-N 345.428 1.559 30 40 EDEB N#C[C@@H](NC(=O)CCn1nc2ccccn2c1=O)c1ccsc1 96408444 IUYSSYINJBDKFB-GFCCVEGCSA-N 327.369 1.329 30 40 EDEB N#CC1(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N)CCCCC1 7982869 HCLZZBHIDVWNDI-UHFFFAOYSA-N 346.343 1.676 30 40 EDEB C#CCNC(=O)c1sccc1S(=O)(=O)NCc1cccs1 69369512 IWMKZPQQRNKVGS-UHFFFAOYSA-N 340.451 1.651 30 40 EDEB N#CCn1c(CN2CCC[C@@H]2Cn2cncn2)nc2ccccc2c1=O 69484690 RJCIGYLGJGMMEG-CQSZACIVSA-N 349.398 1.176 30 40 EDEB N#Cc1cnc(SCCC(=O)NCCc2ccccc2)nc1N 69519153 NMBNBWRSWWDCKJ-UHFFFAOYSA-N 327.413 1.772 30 40 EDEB C#CCNC(=O)Cn1cnc2c(F)cc(Br)cc2c1=O 88503866 ZEYSQANSJYJPAQ-UHFFFAOYSA-N 338.136 1.048 30 40 EDEB Cc1nnc(CN(C)[C@@H]2CCN(Cc3cc(C#N)ccc3F)C2)n1C 89736021 IXRJBVDQXULRSZ-MRXNPFEDSA-N 342.422 1.841 30 40 EDEB CN1C(=O)N[C@](C)([C@H]2CCCN(Cc3cccc(C#N)c3)C2)C1=O 89914277 BTKTVSSNEURAAN-MAUKXSAKSA-N 326.400 1.711 30 40 EDEB Cc1cc(I)cc(/C=N/NC(N)=S)c1O 408974953 GNHNMTXEGADGDH-UUILKARUSA-N 335.170 1.472 30 40 EDEB C=CCNC(=O)CCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 199419301 MONCXOMKBJJFJL-UHFFFAOYSA-N 342.399 1.505 30 40 EDEB C[C@H]1CC[C@@H](NC(=O)NCc2ccc(C#N)c(F)c2)CS1(=O)=O 596619450 TYZIKSXGFGCRDV-GXFFZTMASA-N 339.392 1.462 30 40 EDEB CC1(C)C[C@@]1(C#N)NC(=O)CN1CC[C@@H](c2ccccc2)NC1=O 597672160 SGKXDSPGRZAGBY-KSSFIOAISA-N 326.400 1.951 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2ccc(NC(C)=O)cc2)C1=O 18030124 CVPZNDDSYJVSHC-GXDHUFHOSA-N 342.355 1.595 30 40 EDEB C=CCNC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O 36665901 ZMNRNEGEAGLKGD-UHFFFAOYSA-N 331.420 1.774 30 40 EDEB CCN(CC)S(=O)(=O)N1CCN(c2cccc(F)c2C#N)CC1 40480200 CYZHDZUQMTZAGY-UHFFFAOYSA-N 340.424 1.406 30 40 EDEB O=S(=O)(/N=C(\O)[C@@H]1CC(c2ccccc2)=NO1)c1cccnc1 48533060 UNWQPCFKUILYMI-AWEZNQCLSA-N 331.353 1.920 30 40 EDEB N#Cc1ccnc(N2CCN(CC(=O)NC3(C#N)CCCC3)CC2)c1 12981320 AOQJKENQVIPUCP-UHFFFAOYSA-N 338.415 1.028 30 40 EDEB N#Cc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1 5506047 RYLSOGYFSSELKE-UHFFFAOYSA-N 336.303 1.929 30 40 EDEB CC1(C)CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC[S@@]1=O 97054099 XKAOSORFJLVVIM-HXUWFJFHSA-N 346.861 1.743 30 40 EDEB Cn1c(-c2ccccc2)nnc1[C@@H](C#N)C(=O)NCc1cccnc1 89741261 ZVBFQUVKJPDHON-OAHLLOKOSA-N 332.367 1.801 30 40 EDEB O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1/C=N\Cc1ccco1 408527319 MBOZMMJTHYEQPF-RGVUVNHFSA-N 329.287 1.889 30 40 EDEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2C)cc1 32501608 PDFLBKHUWLMXDE-SAFUZZNQSA-N 338.454 1.264 30 40 EDEB C=CCCCNC(=O)c1cnc(C2=NC(=O)[C@](C)(C(C)C)N2)c(O)c1 585121692 WGWNHLXZZDHQSO-SFHVURJKSA-N 344.415 1.774 30 40 EDEB COc1ccc(CN2CCC[C@@](O)(CC(=O)N(C)C)C2)cc1C#N 591631365 OFCJPOSZWNJFNV-GOSISDBHSA-N 331.416 1.372 30 40 EDEB C=CC/N=C(/NCCc1ccc(OC)cc1)NCc1cnn(C)c1 74004038 ZSRUZFXQAJEZTP-UHFFFAOYSA-N 327.432 1.893 30 40 EDEB Cc1nnc(N/N=C/c2ccncc2)nc1N/N=C/c1ccncc1 11990580 QPDRMPNCAPYEAY-ROUMAOROSA-N 333.359 1.862 30 40 EDEB C#CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1 22012815 YDEZNQPWTMVPCH-LBPRGKRZSA-N 348.366 1.632 30 40 EDEB in-vitro N/C(=N\OC(=O)c1ccc(=O)n(Cc2ccccc2)c1)c1ccccn1 4060854 DBCJQSDGEGTKFD-UHFFFAOYSA-N 348.362 1.769 30 40 EDEB CC(=O)Nc1ccc(/C(C)=N/OCC(=O)N2CCO[C@H](C)C2)cc1 14398181 AHCLPDOFPPJBOZ-MCMJHOFTSA-N 333.388 1.633 30 40 EDEB C#CCN1C(=O)S/C(=C\c2cc([N+](=O)[O-])cc(OC)c2O)C1=O 4695925 JERJLUXYWHQLLK-WDZFZDKYSA-N 334.309 1.979 30 40 EDEB N#Cc1ccc(NC(=O)N2C[C@H](O)[C@H](N3CCCC3)C2)cc1Cl 75094189 DKDVTPUWJPOQTE-CABCVRRESA-N 334.807 1.884 30 40 EDEB CCc1ccc([C@H](C2=C(O)N[C@@H](S)NC2=O)n2cccn2)cc1 223812656 YOZSKMIEDGJGCQ-CZUORRHYSA-N 330.413 1.737 30 40 EDEB CC/N=C(/N[C@@H]1CCN(CC2CC2)C1)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 95410944 NPXQWEHWIWGQLH-TWMKSMIVSA-N 334.508 1.839 30 40 EDEB COc1ccc([C@H]2[C@@H](C/N=C(/N)N3CCOCC3)CCCN2C)cc1 97227327 MFKJIBBTHLQIOJ-AEFFLSMTSA-N 346.475 1.725 30 40 EDEB O=C(Cc1csc(-c2ccccc2)n1)N[C@@H]1CCCN(O)C1=O 585087784 QFAQTYGJTFYUDV-CYBMUJFWSA-N 331.397 1.849 30 40 EDEB N#Cc1ccc(N2CCC(N[C@H]3C[C@@H](O)[C@@H]3n3cccn3)CC2)cc1 594947923 JFYLWQMHTRSLJA-IPMKNSEASA-N 337.427 1.688 30 40 EDEB CC(C)CC[C@H](C)NS(=O)(=O)CCOC1(C#N)CCOCC1 1616030533 CGISQJTYOXMZGM-AWEZNQCLSA-N 332.466 1.820 30 40 EDEB O=S(=O)(N=C1NCN(Cc2ccccc2)CN1)c1ccccc1 19959172 XBIRHXGDNOQIJX-UHFFFAOYSA-N 330.413 1.341 30 40 EDEB C=CCN1CCOCC2(CCN(C(=O)c3cc(OC)no3)CC2)C1 1565546965 COCHCIGXDVZAQK-UHFFFAOYSA-N 335.404 1.424 30 40 EDEB CCOC(=O)c1sc(NC(=O)CN2C(=O)CCC2=O)c(C#N)c1C 5145236 NJHRIFBANXDHCD-UHFFFAOYSA-N 349.368 1.192 30 40 EDEB N#CCN(CC#N)C(=O)c1cccc(I)c1 318612 OUTCZQPAUFDDGJ-UHFFFAOYSA-N 325.109 1.781 30 40 EDEB CC(C)S(=O)(=O)[C@@H](C)C(=O)N[C@H](C#N)c1ccc(F)cc1F 72285181 SXHFYJOTLFKIBW-TVQRCGJNSA-N 330.356 1.857 30 40 EDEB Cc1csc(N2CCN(CCC(=O)N(CC#N)CC#N)C[C@H]2C)n1 106775810 GMESCSAPOIVPFI-CQSZACIVSA-N 346.460 1.228 30 40 EDEB C=CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=S 59202313 KJIFHMPOYCKFTB-WQLSENKSSA-N 334.422 1.938 30 40 EDEB N#Cc1ccccc1N1CCCN(CC(=O)Nc2nncs2)CC1 58416479 YDHXIBKOQDIGHW-UHFFFAOYSA-N 342.428 1.561 30 40 EDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 6658717 HMZSVFPDKHORKE-RGHHBTPQSA-N 349.437 1.197 30 40 EDEB Cn1c(SCC(=O)N(CCC#N)CCC#N)nnc1-c1ccco1 5862937 RBWNEEULUIDRAJ-UHFFFAOYSA-N 344.400 1.823 30 40 EDEB Cc1cc(NC(=O)CN2CCN(c3cc(C#N)ccn3)CC2)on1 96305370 KUHIQXCNSPRUFE-UHFFFAOYSA-N 326.360 1.010 30 40 EDEB N#Cc1ccc(CNc2ccc(S(N)(=O)=O)cc2C#N)c(F)c1 81005851 YJRKSCOGIUFUAM-UHFFFAOYSA-N 330.344 1.829 30 40 EDEB Cc1oc(NC(=O)CN2CCN(c3nccs3)CC2)c(C#N)c1C 69378102 GHAVXTHDVDMLSB-UHFFFAOYSA-N 345.428 1.985 30 40 EDEB O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1/C=N/Cc1ccccn1 408526933 ICUONCOLBOVDDP-AINDZBIGSA-N 340.314 1.691 30 40 EDEB N#Cc1ccc(S(=O)(=O)NC[C@@]2(O)CCCc3occc32)cc1 1565523743 ZUXCOHUCSCTWRQ-INIZCTEOSA-N 332.381 1.654 30 40 EDEB CN(C)CC#CCNS(=O)(=O)c1ccc(Br)cc1 75164363 VSWCLURECNBWNU-UHFFFAOYSA-N 331.235 1.292 30 40 EDEB N#Cc1ccc(C(=O)NCc2ccccc2CN2CC[C@H](O)C2)nc1 97237883 CARYWAHGPMKMQL-KRWDZBQOSA-N 336.395 1.450 30 40 EDEB C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 257539631 SEEGHKWOBVVBTQ-TYJMJPEKSA-N 330.380 1.912 30 40 EDEB Cc1ccn(CC(=O)N2CCC[C@@](C#N)(c3ccccn3)C2)c(=O)c1 585113350 RPLUCSMLNISLSZ-IBGZPJMESA-N 336.395 1.636 30 40 EDEB C[C@@H](C#N)CN(C)S(=O)(=O)N1CCc2ccccc2[C@H]1C(=O)O 596027188 QSFOSIQZVRZYJX-FZMZJTMJSA-N 337.401 1.007 30 40 EDEB N#CC1(C[C@H](O)CN2C[C@@H](O)C[C@H]2c2ccccc2)CCOCC1 599435842 CBGSDPYEHCIHKN-BZSNNMDCSA-N 330.428 1.866 30 40 EDEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(C)C[C@H]1C 89522492 BGWYSGMXSHOTRI-GFCCVEGCSA-N 340.431 1.313 30 40 EDEB O=C1CSC(=S)N1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 1711087 RENUYIQGJJXCOF-KGVSQERTSA-N 325.327 1.518 30 40 EDEB CN(C(=O)CN1CCN(c2ccccn2)CC1)C1(C#N)CCCCC1 7016491 JPOMJMNQDNGQAL-UHFFFAOYSA-N 341.459 1.888 30 40 EDEB C=CCCC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O 585147637 KYBSOIQPHLNEFN-UHFFFAOYSA-N 335.429 1.803 30 40 EDEB CN1N=C(C(=O)N2CCCN(c3ccccc3C#N)CC2)CCC1=O 46850450 KWFWZHSCEVBKDN-UHFFFAOYSA-N 339.399 1.205 30 40 EDEB CC(=O)/C(=N\Nc1ccc(S(=O)(=O)O)cc1)C(=O)C(F)(F)F 4712280 JUHVIKKHRRESER-CXUHLZMHSA-N 338.263 1.422 30 40 EDEB Cc1ccc(NS(=O)(=O)CCNC(=O)C(C)(C)C#N)cc1F 55365898 UEXZOLGRYRVAHR-UHFFFAOYSA-N 327.381 1.542 30 40 EDEB CCN(CC)c1nc2ccccc2nc1[C@H](C#N)C(=O)NCCOC 3295212 JAIOAPAPZMTCEG-ZDUSSCGKSA-N 341.415 1.846 30 40 EDEB COC[C@@H]1CCCN(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)C1 108368700 OYZIHKZXNWPGMY-IAGOWNOFSA-N 336.480 1.037 30 40 EDEB CC(C)(C)C/C(O)=N/S(=O)(=O)c1ccc(CNC(N)=O)cc1 58291289 GWCQTRCUESYJIO-UHFFFAOYSA-N 327.406 1.936 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1 100199432 LXYMPVBGLASBCK-WIPMJPEASA-N 337.335 1.982 30 40 EDEB CS(=O)(=O)N1CCC(CNC(=O)Nc2cccc(C#N)c2)CC1 65535481 YWNRLLUIIJOHGS-UHFFFAOYSA-N 336.417 1.351 30 40 EDEB CCn1cc(Cl)c(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)n1 6636479 LCTBRIXBQCIVJY-UHFFFAOYSA-N 337.723 1.942 30 40 EDEB Cc1ncc2c(n1)CN(Cc1nc3ccccc3c(=O)n1CC#N)CC2 69453154 JZWSGYDDUYYHKS-UHFFFAOYSA-N 346.394 1.577 30 40 EDEB C[C@H]1Sc2ccccc2C(=O)/C1=C/c1cn(C)c(=O)n(C)c1=O 72280951 RXCLXBMCAZAROU-SEEODLKFSA-N 328.393 1.845 30 40 EDEB COCCN(CCC#N)S(=O)(=O)N1CC=C(C(C)(C)C)CC1 330031621 BGAKQLDNQOVSPI-UHFFFAOYSA-N 329.466 1.771 30 40 EDEB Cc1noc([C@H]2CN(C(=O)c3cc(C#N)ccc3F)CCN2C)n1 585108322 JYXNNBMWXNYYLM-CQSZACIVSA-N 329.335 1.518 30 40 EDEB N#C[C@H](C(=O)NC[C@@H]1CCCO1)C(=O)c1ccccc1OC(F)F 103502334 IPQDAWOHHLQUSB-JQWIXIFHSA-N 338.310 1.906 30 40 EDEB N#CCCOC[C@H](OCCC#N)[C@@H](COCCC#N)OCCC#N 18062963 GUAIUFBBKHQIMJ-IYBDPMFKSA-N 334.376 1.445 30 40 EDEB COc1cc(NS(C)(=O)=O)ccc1B1OC(C)(C)C(C)(C)O1 203599897 ZSYRBGXIUORMFG-UHFFFAOYSA-N 327.211 1.366 30 40 EDEB Cc1n[nH]c([C@@H]2CN(CC(=O)NC3(C#N)CCCCCC3)CCO2)n1 78892382 KYCANLDFLOVHAQ-AWEZNQCLSA-N 346.435 1.219 30 40 EDEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\C)N(C)C2=O)cc1 12377706 BGMICMGWEQVPSU-ICDILTBESA-N 349.412 1.752 30 40 EDEB CC[C@@]1(C)NC(=O)N(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)C1=O 9502250 ANIFHTMXNFGYKB-QLJPJBMISA-N 330.344 1.077 30 40 EDEB N#CC1(NC(=O)CNc2ccc(-n3cnnn3)cc2)CCCCCC1 12540096 FBPQAEKQYSPECS-UHFFFAOYSA-N 339.403 1.807 30 40 EDEB Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(C#N)cc2)cc1 3259216 RNJAENHZMUTQNZ-UHFFFAOYSA-N 344.392 1.888 30 40 EDEB C=CCN(C(=O)c1ccn(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 58279134 WPMPBMIDLQTNHC-OAHLLOKOSA-N 345.424 1.688 30 40 EDEB C=CCNC(=O)[C@H](C)N1CCN(C(=O)Cc2ccc(OC)cc2)CC1 58305732 XPMVSGYPUGHOEH-HNNXBMFYSA-N 345.443 1.073 30 40 EDEB N#CCCN(CCN1CCOCC1)C(=O)[C@@H]1Cc2ccccc2S1 69625726 AOVMUZNWQIJQNZ-KRWDZBQOSA-N 345.468 1.778 30 40 EDEB C=CCNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38832475 RZFRHONYERNRAV-GFCCVEGCSA-N 330.793 1.169 30 40 EDEB Cc1ccnn1CC(=O)NC[C@H](NC(=O)[C@H](C)C#N)c1ccccc1 1529974243 KRUAQQWTWZRABT-CJNGLKHVSA-N 339.399 1.325 30 40 EDEB CCOC(=O)[C@H]1O[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NCCC(C)C 71789671 SRVFFFJZQVENJC-MCIONIFRSA-N 342.436 1.010 30 40 EDEB in-vitro N#CCc1ccc(NC2CCN(CCN3CCOCC3)CC2)cc1 195563272 YADCWSBRMVZSJP-UHFFFAOYSA-N 328.460 1.961 30 40 EDEB CCn1cc(C#N)c(=O)n(C[C@@H](C)C(=O)c2ccc(F)c(F)c2)c1=O 97238333 LZIWTOMNOPGILR-SNVBAGLBSA-N 347.321 1.699 30 40 EDEB CS(=O)(=O)N1CCC[C@]12CCCN(C(=O)c1ccc(C#N)cc1)C2 96071521 QWXOTOMFAWAAJO-KRWDZBQOSA-N 347.440 1.588 30 40 EDEB C=CCN1CCO[C@@H]2CN(C(=O)c3ccncc3OC)CC[C@H]2C1 1565552694 STJUVGKLXKFDCA-WMLDXEAASA-N 331.416 1.439 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 100937464 HDBKPAFJMFGCBZ-FEFBVGIVSA-N 338.454 1.346 30 40 EDEB C[C@H](NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)c1ccccc1 31456014 CSPSOESCDQUBDV-LBPRGKRZSA-N 338.367 1.094 30 40 EDEB CC(C)(C)OC(=O)N[C@H](C(=O)ON1C(=O)CCC1=O)C(C)(C)C 59995413 ZALINFGMLVHSNA-LLVKDONJSA-N 328.365 1.533 30 40 EDEB C=CCNC(=O)[C@H](C)N1CCC(C(=O)NCCc2cccs2)CC1 58392518 CYEWZGXEFSEALT-AWEZNQCLSA-N 349.500 1.810 30 40 EDEB CCOC(=O)Cc1csc2nc(C(F)(F)F)c(C#N)c(=O)n12 3335037 TUUGUGAXQHLFTG-UHFFFAOYSA-N 331.275 1.752 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(Cc2cc(-c3ccccc3)no2)c1=O 45872482 LTYZBMBCZAWARM-UHFFFAOYSA-N 334.335 1.920 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N1Cc2ccccc2C[C@H]1C(N)=O 65591057 LJOMMXWNCPZHSY-HNNXBMFYSA-N 341.392 1.159 30 40 EDEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccnc1)C1=C(CCCC1=O)N2 6550194 YZJPRDPHZMSFQI-ZDUSSCGKSA-N 338.367 1.044 30 40 EDEB Cc1noc(CN2CCN(CCCOc3ccc(C#N)cc3)CC2)n1 69150437 ZLLDRZBWFOUWKV-UHFFFAOYSA-N 341.415 1.836 30 40 EDEB COCCN/C(=N/C1CC1)NCCc1cc(F)cc2c1OCOC2 83902798 QWSWHJLGGLWVJM-UHFFFAOYSA-N 337.395 1.579 30 40 EDEB Cc1cc(NCCN2CCNCC2)n2c(nc3ccccc32)c1C#N 22593885 QNMFAWRIIRNANO-UHFFFAOYSA-N 334.427 1.985 30 40 EDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]1(C#N)CO 218188961 YNXXMMKKIFNSKV-UTUOFQBUSA-N 330.203 1.462 30 40 EDEB C=C(CNC(=O)N1CCC[C@@]2(C1)NC(=O)NC2=O)c1ccccc1 1615054986 DPRUXEYCIMYYTD-KRWDZBQOSA-N 328.372 1.083 30 40 EDEB 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EDEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(CC=C)C2=O)cc1OC 13943803 ZRYDLZYNDSOAPY-RAXLEYEMSA-N 342.351 1.908 30 40 EDEB NS(=O)(=O)c1ccc(N/N=C/c2cccc(O)c2)c([N+](=O)[O-])c1 4962159 WHKURYLEFWHCSB-OVCLIPMQSA-N 336.329 1.394 30 40 EDEB N#Cc1cnc(SCC(=O)N2CCc3ccccc3C2)nc1N 7045624 NPICCJXRIDUXIT-UHFFFAOYSA-N 325.397 1.607 30 40 EDEB C[C@H](OC[C@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 69282987 CNQXQPDRPNXAIR-WCQYABFASA-N 338.385 1.788 30 40 EDEB CCc1nc2n(n1)C[C@H](NCCC(=O)Nc1sccc1C#N)CC2 69601047 FTSMCJXRPHXSRH-GFCCVEGCSA-N 344.444 1.707 30 40 EDEB N#Cc1cccc(CNC2CCN(CC(=O)N3CCCC3)CC2)c1 71837233 IKDRCGNNIFMCQW-UHFFFAOYSA-N 326.444 1.735 30 40 EDEB COc1c([C@@H]2CCCN2CC(=O)NC2(C#N)CCCC2)c(C)nn1C 72253647 LXJIQMKMZWKXJJ-AWEZNQCLSA-N 345.447 1.827 30 40 EDEB CN(CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1)CC(F)F 95987237 AMTYIMSJKCRXBD-GFCCVEGCSA-N 342.415 1.654 30 40 EDEB C#Cc1cccc(N(CC(=O)NC)C(=O)c2ccc3nnn(C)c3c2)c1 195561051 UKIIPWXRBHLLPK-UHFFFAOYSA-N 347.378 1.342 30 40 EDEB N#CCCN(CCC#N)C(=O)CN1CCO[C@@H](c2nccs2)C1 97200055 QMLRZZYXWISDJY-CYBMUJFWSA-N 333.417 1.172 30 40 EDEB CCNC(=O)C1(NC(=O)CN(C)c2ccc(C#N)cn2)CCCCC1 62263608 QHYNDDAZNSWOIE-UHFFFAOYSA-N 343.431 1.345 30 40 EDEB Cc1noc(CCCC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 71820646 DZMZBTLUWIICMR-UHFFFAOYSA-N 340.387 1.316 30 40 EDEB N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)[C@H]2CCOC2)CC1 71834666 WNXBLWNDVJSLRK-LBPRGKRZSA-N 342.355 1.491 30 40 EDEB C[C@@H](CCNS(=O)(=O)c1ccc(C#N)cc1Cl)[S@](C)=O 97054179 MTIAOLBWSIKSRW-ZRNGKTOUSA-N 334.850 1.647 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 34867 ACCRQIAOUWGZJF-INIZCTEOSA-N 330.384 1.303 30 40 EDEB C/C(O)=C1/C(=O)C(=O)N([C@H](C)C(=O)O)[C@H]1c1ccc([N+](=O)[O-])cc1 101152748 DTWDNLMSUBHZBA-ZWJHGFIMSA-N 334.284 1.352 30 40 EDEB C[C@H](C/C(O)=N/S(=O)(=O)c1ccc(CNC(N)=O)cc1)C1CC1 58278081 UUKPRZLJESHOJP-SNVBAGLBSA-N 339.417 1.936 30 40 EDEB CN1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101318993 BFQFEVDGYKBYDD-PPIUEQTRSA-N 330.475 1.684 30 40 EDEB 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N/C(=N\C[C@@H]1CC(=O)N(CCOC2CCCC2)C1)N1CCCCC1 97235796 WGZUEJAKGZDSAE-HNNXBMFYSA-N 336.480 1.595 30 40 EDEB Cn1ncc(S(=O)(=O)N(CC#N)C2CCCC2)c1Br 585129835 YIYGEKAUKPCFLX-UHFFFAOYSA-N 347.238 1.639 30 40 EDEB CN(C)C(=O)C[C@]1(O)CCCN(CCOc2ccc(C#N)cc2)C1 591646567 OKMMRYWAAIWYFM-GOSISDBHSA-N 331.416 1.242 30 40 EDEB C=CCC1(C(=O)O)CN(S(=O)(=O)c2ccc(C(=O)O)c(F)c2)C1 1616035959 CARCLOVGXKAGMU-UHFFFAOYSA-N 343.332 1.175 30 40 EDEB C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1 575425367 YNCFSUCCNDDUSF-CQSZACIVSA-N 347.433 1.580 30 40 EDEB CS(=O)(=O)Nc1ccc(C(=O)NCC2(C#N)CCCCC2)cn1 585123969 VEIMVUXCBYBDBA-UHFFFAOYSA-N 336.417 1.657 30 40 EDEB CC1=C(NN=C(C(=O)C#N)C(=O)C#N)C(=O)[C@@H](c2ccccc2)[C@H]1C 1554503547 NYFZFNQDWAGBJZ-ZUZCIYMTSA-N 334.335 1.394 30 40 EDEB O=[N+]([O-])c1cccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c1 5003214 BALICKPKMLGATH-VCHYOVAHSA-N 328.332 1.667 30 40 EDEB Cc1noc(C)c1CCC(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225798504 AJHYPOPRUFLQQY-ZDUSSCGKSA-N 341.371 1.566 30 40 EDEB C=CCN(Cc1ccc(F)cc1C(=O)O)[C@H]1CCS(=O)(=O)C1 563277495 MWQSSPGXZDVSPN-ZDUSSCGKSA-N 327.377 1.699 30 40 EDEB CN(c1ncc(Cl)cn1)C1CCN(c2nccc(C#N)n2)CC1 1888856702 BQSFMZBPTBXYMR-UHFFFAOYSA-N 329.795 1.897 30 40 EDEB COCCn1nc(C(=O)N[C@H](C)c2ccc(C#N)cc2)ccc1=O 31434606 RXSATVIWMGSMPO-GFCCVEGCSA-N 326.356 1.252 30 40 EDEB Cc1ccoc1/C(O)=N/S(=O)(=O)c1cccc(S(C)(=O)=O)c1 54487874 NMJXHEUBIKTNCQ-UHFFFAOYSA-N 343.382 1.685 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 101301118 VVVWBRWJFUPBDB-NWKFZWBHSA-N 344.845 1.961 30 40 EDEB CN(c1c(C#N)c(=O)n(C)c(=O)n1C)[C@H](c1ccc(F)cc1)C1CC1 72307715 IPJLCAYHJAOEFW-HNNXBMFYSA-N 342.374 1.682 30 40 EDEB CCOCCC/N=C(\NCc1ccc(OC)cc1)NC[C@H](O)C1CC1 72301902 XFTJOINUSZXMDY-SFHVURJKSA-N 349.475 1.928 30 40 EDEB C=CCNC(=O)NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 4313460 GRDUKJWWQSVQEM-UHFFFAOYSA-N 337.685 1.532 30 40 EDEB CCOC(=O)CN1CCC(COC(=O)c2ccc(C#N)cc2)CC1 69780245 PJBVMCMUDLNDIK-UHFFFAOYSA-N 330.384 1.990 30 40 EDEB CNS(=O)(=O)c1ccc(/C=C/C(=O)NC2(C#N)CCCC2)cc1 69773371 QVSJNOBTFCSISP-RMKNXTFCSA-N 333.413 1.560 30 40 EDEB C#CCN(Cc1ccc([N+](=O)[O-])cc1Cl)[C@@H]1CCS(=O)(=O)C1 96501249 QNXAEJRMONWOAB-CYBMUJFWSA-N 342.804 1.871 30 40 EDEB C=CCNC(=O)CN1CCN(C(=O)Nc2ccccc2SC)CC1 75141978 CGNYSALIIICEMK-UHFFFAOYSA-N 348.472 1.860 30 40 EDEB COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OC 254825031 WPWDQIRTWNQAJX-LWWSYDQCSA-N 326.352 1.845 30 40 EDEB C[C@@H](CCCO)NC(=O)NC1CCN(c2ccc(C#N)cc2)CC1 88538012 BMIYXZKJKLZFDR-AWEZNQCLSA-N 330.432 1.987 30 40 EDEB CCn1c(Sc2c(C#N)c(=O)n(C)c(=O)n2C)nc2ccccc21 12547329 NHCOOULTPPSAJH-UHFFFAOYSA-N 341.396 1.476 30 40 EDEB COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)/C1=C1\C=CC=CN1 31829607 QWIPHMLDAIMGMY-RAXLEYEMSA-N 328.368 1.930 30 40 EDEB CC(C)[C@H](CNS(=O)(=O)c1ccc(C#N)cc1)N1CCOCC1 25373830 BRVPNHSFLRYSOE-INIZCTEOSA-N 337.445 1.193 30 40 EDEB Cc1ccc(NCC(=O)N[C@@](C)(C#N)C(C)C)cc1-n1nnnc1C 65608903 XJQVICATCPNGQK-KRWDZBQOSA-N 341.419 1.746 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnnn1-c1ccc(O)cc1 7036058 LNXNDQWXYRZCSV-OAHLLOKOSA-N 346.416 1.514 30 40 EDEB N#CCCn1ncc2c(Nc3cnn(C[C@H]4CCCO4)c3)ncnc21 97199928 VHDUQFJTSIHGLP-CYBMUJFWSA-N 338.375 1.859 30 40 EDEB N#Cc1ncn(CC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)c1C#N 97379979 RBTLSVCTYWRNNC-MRXNPFEDSA-N 339.330 1.366 30 40 EDEB Cc1nc([C@H](NC(=O)CNc2ccc(C#N)cc2)[C@H](C)O)cs1 585126670 FQPSJNIFIPAUAW-MGPLVRAMSA-N 330.413 1.973 30 40 EDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@@]21C(=O)Nc2ccccc21 15972596 LNSZCHNPWZTODN-BKEDOTJMSA-N 339.395 1.249 30 40 EDEB N#Cc1nccnc1N1CCN(c2nccc(C(F)(F)F)n2)CC1 301185776 JOZHRLUYOGPWNL-UHFFFAOYSA-N 335.293 1.484 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)[C@@H]1CCN(c2ccccc2)C1=O 69819424 JVFWGFQRSALYTJ-VQIMIIECSA-N 342.443 1.778 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)c3cccc4[nH]ncc34)CC2)c1 42029492 RLTLXTWEDOPBLG-UHFFFAOYSA-N 332.367 1.792 30 40 EDEB NC(N)=N/N=C/c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 6672959 SXMWQWFYNSFLAS-GIJQJNRQSA-N 327.300 1.421 30 40 EDEB C=CCNC(=O)COC(=O)c1ccc(I)cc1 3295913 OPTACBBCFQUUOV-UHFFFAOYSA-N 345.136 1.750 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)cc(C)c1 101309438 PHJHCUYAXUGQGA-PMLWWNAGSA-N 338.454 1.925 30 40 EDEB C=CCN(CC=C)C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12 11459536 OYKXTDHYVYBPRD-UHFFFAOYSA-N 326.352 1.886 30 40 EDEB C=CCNC(=O)NC1CCN(C(=O)Cc2ccccc2OC)CC1 65576637 WFGNRIUTTZHFHF-UHFFFAOYSA-N 331.416 1.714 30 40 EDEB CC(=O)N1CCN([C@H]2CN(Cc3ccc(C#N)cc3)C[C@@H]2C)CC1 84714544 YFIQMWSUQJIMRL-KXBFYZLASA-N 326.444 1.543 30 40 EDEB CCOCCC/N=C(/NCCc1ccccn1)NCc1cnn(C)c1 95959571 YXTSNLRLBBULHZ-UHFFFAOYSA-N 344.463 1.520 30 40 EDEB C=C(Br)CNC(=O)N1CCN(CC(C)(C)O)C[C@@H]1C 187933448 LYYCXHCDLWFZLY-NSHDSACASA-N 334.258 1.382 30 40 EDEB CNC(=O)C[C@@]1(O)CCCN(C(=O)c2cc(C#N)ccc2Cl)C1 591671614 VPHTYBUSQYCHCT-INIZCTEOSA-N 335.791 1.315 30 40 EDEB Cc1nsc(N2CCN(CC(=O)Nc3nccs3)CC2)c1C#N 289454459 LIAWRTYTPWPBTM-UHFFFAOYSA-N 348.457 1.540 30 40 EDEB CN1C[C@@H](COc2ccc(C#N)cn2)CC12CN(Cc1ccccn1)C2 585093790 GFAFBVMFSSONAF-KRWDZBQOSA-N 349.438 1.933 30 40 EDEB Cc1csc(N2CCN(CC(=O)NC3(C#N)CCCCC3)CC2)n1 48008510 LUILCNDKYCFKSH-UHFFFAOYSA-N 347.488 1.916 30 40 EDEB C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(\C)Cl 13720049 FXGGULQSRNAWLZ-VMPITWQZSA-N 326.809 1.844 30 40 EDEB biogenic Cn1c(=O)cc(/C=N/c2ccc(S(N)(=O)=O)cc2)c2ccccc21 17422410 IZZPEWNKXOINRD-YBFXNURJSA-N 341.392 1.937 30 40 EDEB C/C(O)=C1/C(=O)C(=O)N(CO)[C@@H]1c1ccc(Br)cc1 101152684 LGDMGGQTSLOUQJ-ZJRUKIMVSA-N 326.146 1.683 30 40 EDEB CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(O)c(O)c1 500595 ULQNFKUACVHKEG-LZYBPNLTSA-N 334.401 1.951 30 40 EDEB N#Cc1cccc(C(=O)N2CC[C@@H]3OCCN(CC4CC4)[C@H]3C2)c1 108534642 YXEWFZWGIAJLAA-ROUUACIJSA-N 325.412 1.884 30 40 EDEB Cn1c(SCCC(=O)N(CC#N)CC#N)nnc1-c1ccccc1 58163477 SUFWMBWWIQOKBF-UHFFFAOYSA-N 340.412 1.840 30 40 EDEB N#Cc1[nH]c(=O)n(-c2ccccc2)c(=N)c1/N=C\c1ccc(O)c(O)c1 100936802 YHTJEHQYSILMKN-YFMRRAFYSA-N 347.334 1.679 30 40 EDEB Cc1nc(C(=O)N2CCN(C[C@H](O)C(C)(C)C)CC2)ccc1C#N 70004237 CDYHKGOQBFVJPR-INIZCTEOSA-N 330.432 1.427 30 40 EDEB CCOC(=O)N1CCC(N/C(N)=N/CCN2CCC(C)CC2)CC1 75127897 LFGZOJIUFMJBHS-UHFFFAOYSA-N 339.484 1.244 30 40 EDEB COc1ccc(S(=O)(=O)N=C2NCN(CCC(C)C)CN2)cc1 40387088 HDBSTYSRRSFVRA-UHFFFAOYSA-N 340.449 1.196 30 40 EDEB C=C(C)CN1CCC(NC(=O)N2CCCN(C(=O)C3CC3)CC2)CC1 97103019 GXBBKDXCCPYNLL-UHFFFAOYSA-N 348.491 1.681 30 40 EDEB N#Cc1ccc(N2CCC3(CC2)C[C@@H](Nc2ncccn2)CO3)nc1 96221644 QPSJLECXLFHTFF-OAHLLOKOSA-N 336.399 1.983 30 40 EDEB C[C@H](O)CCc1cn([C@H]2CCCN(c3ccc(C#N)cc3)C2=O)nn1 603238431 LTRCIQHNGRCSNF-GUYCJALGSA-N 339.399 1.831 30 40 EDEB CCCN(CC(=O)OCC)S(=O)(=O)c1cccc(F)c1C#N 71905170 CQSJNAJGNNNNFD-UHFFFAOYSA-N 328.365 1.661 30 40 EDEB CCOc1cc(/C=N\N=C2/NC(=O)[C@H](CC(=O)O)S2)ccc1O 13547907 DKIAGNNSQIXWKJ-URXIRXLPSA-N 337.357 1.187 30 40 EDEB CNC(=S)N/N=C(\C)CCc1c(C)nn(C(=S)NC)c1C 17013317 LYCCMTWJCKDHQL-LZYBPNLTSA-N 326.495 1.255 30 40 EDEB CSc1ccc([C@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1 100168611 GHMAZSADYOAIQY-AEGPPILISA-N 326.381 1.597 30 40 EDEB C[C@@H](CN/C(=N/Cc1cccs1)N[C@H]1C[C@H]1C)N1CCOCC1 107047956 FHLOXEQUUCKHEB-YCPHGPKFSA-N 336.505 1.912 30 40 EDEB CN(C(=O)c1cccc(N2CCCS2(=O)=O)c1)C1(C#N)CCC1 58299271 NWUVQYZOXKZJQR-UHFFFAOYSA-N 333.413 1.745 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C 101313023 HYEOWIXKVZCSTD-CZYXKEEPSA-N 338.454 1.925 30 40 EDEB C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1 2318065 WDDKAZOGGSLEGT-CYBMUJFWSA-N 337.383 1.376 30 40 EDEB N#CCCN(CCC#N)C(=O)COC(=O)c1ccc2c(c1)CCC2 36748266 SCEIIMFGXZMBOD-UHFFFAOYSA-N 325.368 1.988 30 40 EDEB C[C@@H](Oc1ccccc1C#N)C(=O)NCc1nnc2n1CCCCC2 65415572 QAGMBTLYWRJXDU-CYBMUJFWSA-N 339.399 1.960 30 40 EDEB Cc1nn(CC(=O)c2ccc3c(c2)OCCO3)c(=O)c(C#N)c1C 7441905 UDDMTXPVTIAMEW-UHFFFAOYSA-N 325.324 1.386 30 40 EDEB COC(=O)c1cc[n+](CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 8427819 IBKNMWFMTFLBLT-UHFFFAOYSA-N 346.359 1.669 30 40 EDEB N#Cc1cccc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)c1 69537551 ZIQHEQLTXLWZLF-UHFFFAOYSA-N 334.379 1.480 30 40 EDEB CN(C)c1nc(N/N=C/c2ccc(F)cc2)nc(N2CCOCC2)n1 4402308 HCGNDLWITZFUFK-WOJGMQOQSA-N 345.382 1.359 30 40 EDEB COC(=O)C1=C(C(C)=O)[C@H](c2ccc([N+](=O)[O-])cc2)N2NN=NC2=N1 35147372 LACJODQDEPIJQX-LBPRGKRZSA-N 344.287 1.209 30 40 EDEB C=CCN1C[C@@H]2CN(Cc3cccnc3OC)CCC[C@]2(C(=O)O)C1 96064228 MSUIMQOHCYPGBL-LPHOPBHVSA-N 345.443 1.875 30 40 EDEB C#CC[C@H](CC(F)(F)F)NC(=O)CN(C)c1ncnc2[nH]cnc12 585087222 YFFAKMGAPIBIRM-SECBINFHSA-N 340.309 1.250 30 40 EDEB N#Cc1ccc([N+](=O)[O-])c(N2CCC[C@@H](CN3CC[C@@H](O)C3)C2)c1 585132619 GOEIRRKBICASQB-LSDHHAIUSA-N 330.388 1.749 30 40 EDEB C=CCNC(=O)c1ccc(NC(=O)NCC2(C)OCCCO2)cc1 276758370 BMSCDYPFQPQPBO-UHFFFAOYSA-N 333.388 1.877 30 40 EDEB CC(=O)N1CCCN([C@@H]2CN(Cc3ccccc3C#N)C[C@H]2C)CC1 107354915 JSTQYWBKDVOUEQ-OXQOHEQNSA-N 340.471 1.933 30 40 EDEB N#CC(C#N)/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1 17994174 QRVYFVRALGRXET-VHEBQXMUSA-N 327.329 1.777 30 40 EDEB C=CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCc2ccccc21 5152787 OEPVNWUFUHIPHS-INIZCTEOSA-N 339.395 1.802 30 40 EDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)ccc1O 13523656 KHTBMMZXYROMDM-RNTKUPIKSA-N 326.352 1.932 30 40 EDEB C[C@H](Oc1ccccc1)C(=O)N(C)C1CN(c2nccnc2C#N)C1 1775973189 JQKMHKORXRTAGE-ZDUSSCGKSA-N 337.383 1.463 30 40 EDEB N#Cc1ccc(OCC(=O)N[C@H]2CCCN(c3ncccn3)C2)cc1 40553723 FJXRXSZTUNQVCG-HNNXBMFYSA-N 337.383 1.512 30 40 EDEB C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 4510808 UDJNWAYNHUBAFU-GFCCVEGCSA-N 326.393 1.529 30 40 EDEB CC(=O)N1CCN([C@@H]2CN(Cc3ccccc3C#N)C[C@@H]2C)CC1 107141870 BCOZRICNIQOZFF-HNAYVOBHSA-N 326.444 1.543 30 40 EDEB COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409354052 XIZUWMZNOGDKAN-UHFFFAOYSA-N 340.295 1.901 30 40 EDEB COc1ncnc2c1CN(C[C@H](O)COc1ccc(C#N)cc1)CC2 97202189 RXVURBMNAXRHRH-AWEZNQCLSA-N 340.383 1.155 30 40 EDEB Cc1cc(N2CCN(c3ccc(C#N)cn3)CC2)nc(N2CCCC2)n1 1888843857 KXTIKWBPMXJNMY-UHFFFAOYSA-N 349.442 1.979 30 40 EDEB C#CCNC(=O)NCc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 58249054 FLBLMLYYAURBJF-KBPBESRZSA-N 329.400 1.368 30 40 EDEB C[C@@H](C#N)CN(C)C(=O)NC[C@H](c1cccs1)N1CCN(C)CC1 44966558 CKVGRLUWQQBQGF-LSDHHAIUSA-N 349.504 1.838 30 40 EDEB C=CCNC(=O)NCc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 65564281 VMNQRPHWIPWWLH-KBPBESRZSA-N 331.416 1.921 30 40 EDEB C[C@@]12CCC(=O)N1[C@@H](/C(O)=N/c1nc3ccc(F)cn3n1)CS2 80814074 AWRNMKIMVFNEGE-YMTOWFKASA-N 335.364 1.910 30 40 EDEB CN(CCO)S(=O)(=O)c1ccccc1CNc1ccc(C#N)cc1 112695514 MTEQKTRDRDNNMP-UHFFFAOYSA-N 345.424 1.783 30 40 EDEB N#Cc1cccc(S(=O)(=O)NC(=O)[C@@H]2COc3ccccc3C2)c1 69616294 HFSMXMDZEVXMDC-AWEZNQCLSA-N 342.376 1.614 30 40 EDEB C[C@H]1CCc2c(sc(NC(=O)CN3CCN(C)CC3)c2C#N)C1 19902583 XDICEIQXYNXUBD-LBPRGKRZSA-N 332.473 1.930 30 40 EDEB N#Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2n2cc(CO)nn2)cc1 530412388 CVHIDTIPTFPSJK-JKSUJKDBSA-N 325.372 1.556 30 40 EDEB COc1cc(C(=O)O[C@H]2CCCC[C@H]2C#N)ccc1OCC(N)=O 78612177 LBKSGBAVFHKYLG-STQMWFEESA-N 332.356 1.798 30 40 EDEB Cc1nnsc1C(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225482891 DLVQTCZAFWHZHL-SNVBAGLBSA-N 330.373 1.192 30 40 EDEB C[C@](CO)(c1ccc(Br)cc1)N1CCN(CC#N)CC1 1616031099 IUUCFPIYTKVOSZ-HNNXBMFYSA-N 338.249 1.798 30 40 EDEB Cc1noc(C)c1S(=O)(=O)/N=C(\O)[C@@H](C)OC[C@@H]1CCCO1 70004797 FCYATSXWSYLINV-MNOVXSKESA-N 332.378 1.521 30 40 EDEB O=S(OCCOCC(F)(F)F)OCCOCC(F)(F)F 1083812436 AGFGQDYUOQXEDP-UHFFFAOYSA-N 334.234 1.756 30 40 EDEB Cc1ccc(CN2CCCN(C(=O)Cn3cnc(C#N)n3)CC2)cc1 53620540 ZFRIHMKDWGHECG-UHFFFAOYSA-N 338.415 1.193 30 40 EDEB CCCCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 306147308 WXUWOACRYZHYQL-LEOABGAYSA-N 336.494 1.660 30 40 EDEB CNC(=O)[C@]1(COC)CCCN1Cc1cn2ccccc2c1C#N 591646279 HTABKKGKCLMTPR-GOSISDBHSA-N 326.400 1.538 30 40 EDEB COC(=O)c1ccc(NC(=O)CO/N=C2\CCCc3nonc32)cc1 108795 NBGSLIXLPDACLM-LDADJPATSA-N 344.327 1.552 30 40 EDEB CS(=O)(=O)N1NC(=N)/C(=N/Nc2cccc(C(F)(F)F)c2)C1=N 101389146 GWFGJYLZUQCUOL-NHVWSSKVSA-N 348.310 1.208 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccncc3)CC2)c1 21182318 HTOMUNRSHVYWFP-UHFFFAOYSA-N 342.424 1.460 30 40 EDEB CCOc1ccccc1N1CCN(CC(=O)N(C)CCC#N)CC1 21578637 HLZWIHGFDZTYBA-UHFFFAOYSA-N 330.432 1.579 30 40 EDEB COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1CC(=O)NC1(C#N)CCCC1 41624671 AWZVCUNCUJIMPZ-KKUMJFAQSA-N 333.432 1.745 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)ccc2OC)c1 58185814 VCZUSXQFASTGML-UHFFFAOYSA-N 340.335 1.707 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCCNC(=O)Cc2ccccc2)cc1 58266107 JJUJJKZNHHDIMV-UHFFFAOYSA-N 343.408 1.195 30 40 EDEB COC[C@@H](C)N(C)C(=O)CCc1c(C)nc2c(C#N)cnn2c1C 44970037 ZYEGBMFKZOJTOB-LLVKDONJSA-N 329.404 1.644 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)c1 10666730 JJWTXPVABQPCLQ-UHFFFAOYSA-N 347.440 1.581 30 40 EDEB Cn1cc(C(=O)NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)cn1 48356569 IUKQYUKWGHKTCW-UHFFFAOYSA-N 337.383 1.326 30 40 EDEB Cc1nnc(N/N=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)n1N 4065474 ACKFEMCHVGRFRP-CXUHLZMHSA-N 326.320 1.445 30 40 EDEB O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccc(O)cc2O)c1 6786506 TVQUFWKBMFCFHV-RIYZIHGNSA-N 337.313 1.318 30 40 EDEB CCc1n[nH]c(=O)c(CNC(=O)NCC#Cc2ccccc2)c1CC 95436839 RHUNORBXXRHKQI-UHFFFAOYSA-N 338.411 1.746 30 40 EDEB Cc1noc(C2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)n1 41121734 AEBLWRDZANRFDX-UHFFFAOYSA-N 332.385 1.818 30 40 EDEB COc1cc(N2CC[C@]3(CC(=O)N(c4ccc(C#N)cc4)C3)C2)ncn1 96238817 CEEHQDWQVAQPHI-IBGZPJMESA-N 349.394 1.990 30 40 EDEB C#CCCC1(CCC(=O)N2[C@H]3C[C@H](C(=O)O)O[C@H]3CC[C@H]2C)N=N1 1616032007 QIIRFEUMRYFFER-ZOBORPQBSA-N 333.388 1.964 30 40 EDEB C=CCn1nnnc1S[C@H](C)C(=O)N1CCc2sccc2C1 52910481 WLMZOOJTWFPJJS-SNVBAGLBSA-N 335.458 1.986 30 40 EDEB CN1CCC[C@@H](CNC(=O)c2ccc(C#N)cn2)[C@@H]1c1ccnn1C 516323208 BTRCNTHKVBIPAI-WMLDXEAASA-N 338.415 1.500 30 40 EDEB Cc1[nH]c(=O)nc(SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C#N 104667310 VZNUYWBWRMFXHX-IXOXFDKPSA-N 346.456 1.983 30 40 EDEB C=CCN1C(=O)[C@]2(NC(N)=Nc3nc4ccccc4n32)c2ccccc21 58180317 JVCUSUNSXFFVIN-IBGZPJMESA-N 344.378 1.819 30 40 EDEB N#Cc1ccc(OCCN2CCN(C(=O)c3ccoc3)CC2)cc1 28976917 WOKCDLZOOPZDOL-UHFFFAOYSA-N 325.368 1.988 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)c2ccc(F)c(F)c2)c1=O 29750141 LZALUAMDXPECEA-UHFFFAOYSA-N 331.278 1.378 30 40 EDEB Cc1ccc2nc(C3=C(N)N(c4ccc(C(N)=O)cc4)CC3=O)[nH]c2c1 5182855 NGDQVPCRQZZXCF-UHFFFAOYSA-N 347.378 1.687 30 40 EDEB Cc1nnc(-c2cccc(C#N)c2)n1CC(=O)N1C[C@H](C)O[C@H](C)C1 96416375 CYEKZUIGMHCNPD-BETUJISGSA-N 339.399 1.761 30 40 EDEB COc1cc(/C=C/C(=O)N(C)C2(C#N)CCC2)ccc1OCC(N)=O 71826695 NUDNVMNFZREBOO-FNORWQNLSA-N 343.383 1.477 30 40 EDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(CC(C)(C)O)CC1 69927812 YFHNXLIZUOGDDB-AWEZNQCLSA-N 331.416 1.241 30 40 EDEB Cn1nc(CCNC2=CC(=O)c3ccccc3C2=O)c2c(N)ncnc21 4235801 RXYJHNCHCHYNAL-UHFFFAOYSA-N 348.366 1.041 30 40 EDEB biogenic N#Cc1ccc(S(=O)(=O)N[C@@H](CO)Cc2ccccc2)c(F)c1 125848896 BYEIRBKJUANSBT-CQSZACIVSA-N 334.372 1.579 30 40 EDEB C[C@@H](C(=O)N(C)CCC#N)N1CCN([C@H](C)c2cccnc2)CC1 96424331 YHAAGDUUQWHRPC-CVEARBPZSA-N 329.448 1.521 30 40 EDEB C[C@H](NC(=O)Nc1cc2n(n1)CCN(C)C2=O)c1ccc(C#N)cc1 1615548652 HKIYQZPOIRAAKT-NSHDSACASA-N 338.371 1.723 30 40 EDEB C/C(=N/NC(=S)N1CCN(c2ccccc2)CC1)c1cnccn1 17138744 NLHHTHDBDHXAHD-ZHZULCJRSA-N 340.456 1.897 30 40 EDEB N#Cc1nccnc1N1CCN(c2nccc(-c3ccccn3)n2)CC1 2086988555 KRPPJIRJYUQMFB-UHFFFAOYSA-N 344.382 1.527 30 40 EDEB COc1ccc(N2C(=O)C[C@H](Nc3ccc(CC#N)cc3)C2=O)cn1 100862386 YOYRVTVDOYWXHC-HNNXBMFYSA-N 336.351 1.900 30 40 EDEB COc1cc(C2CC(=O)C(=C3NCCN3)C(=O)C2)cc(OC)c1OC 20800735 WRLTZQPPIMOSAU-UHFFFAOYSA-N 346.383 1.132 30 40 EDEB C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@@H](O)C3=O)[C@H](O)[C@@H](O)[C@H]12 100643818 RNTOXPVPCAYUEU-MCLMZWNJSA-N 346.423 1.166 30 40 EDEB N#CC1(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)CCCC1 11461643 FUFOURBERMLYEA-UHFFFAOYSA-N 339.351 1.637 30 40 EDEB C[C@@H](C(=O)N1CCCC1)N1CCN(c2oc(C3CC3)nc2C#N)CC1 29243430 WJDJQXPJGMQNIQ-ZDUSSCGKSA-N 343.431 1.557 30 40 EDEB C=CCN1/C(=N/C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 6719788 ZXJKBXVHMJVDOY-UBQVSUSGSA-N 336.438 1.583 30 40 EDEB COCCNC(=O)C[C@@H]1S/C(=N/N=C/c2ccc(C)cc2)NC1=O 6840323 FWKZIGWCYKXLAP-SGPNVBEDSA-N 348.428 1.069 30 40 EDEB CN1/C(=N/C(=O)CC2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 9530727 MTZXNCDDMQRJJJ-WDHIUNPCSA-N 330.475 1.684 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(Cc2ccc(F)cc2C(=O)OC)c1 69593516 SEJQZEHZRYEQJE-UHFFFAOYSA-N 344.298 1.481 30 40 EDEB CN(CCCc1n[nH]c(N)c1C#N)CC(=O)Nc1sccc1C#N 89346081 WSENZCGJFWFXKH-UHFFFAOYSA-N 343.416 1.300 30 40 EDEB COCCS(=O)(=O)/N=C(\O)c1ccc(OC[C@H]2CCCO2)cc1 78986293 LORWLHKSVXJOHR-CQSZACIVSA-N 343.401 1.525 30 40 EDEB N/C(=N\CCc1ccc(OCC(F)(F)F)nc1)N1CCSCC1 187049202 YIYHOFSWPRYHND-UHFFFAOYSA-N 348.394 1.929 30 40 EDEB Cc1noc(C)c1CC(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225800959 UMXBJDNJKZHFQC-LBPRGKRZSA-N 327.344 1.176 30 40 EDEB N#Cc1ccc(NC[C@H]2CCN(CC(=O)Nc3nncs3)C2)nc1 97200714 CKIDOMZZCULGEY-GFCCVEGCSA-N 343.416 1.177 30 40 EDEB CCN1CCN(c2nn(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1 256048724 VSOZSANISZULGU-UHFFFAOYSA-N 327.348 1.189 30 40 EDEB CN(CCCc1n[nH]c(N)c1C#N)c1ncc(Br)cn1 67347774 CEPASFFICHOBJX-UHFFFAOYSA-N 336.197 1.485 30 40 EDEB C=CCOC(=O)NCSC[C@H](NC(=O)OC(C)(C)C)C(=O)O 74938227 NBUCJYHDVQUNEL-VIFPVBQESA-N 334.394 1.567 30 40 EDEB in-vitro Cc1ccc(C(=O)NN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1 6404506 FJTNXXVDPIZOLZ-UHFFFAOYSA-N 347.378 1.728 30 40 EDEB Cc1csc(NC(=O)C2CCN(CC(=O)N(C)CCC#N)CC2)n1 40554282 KNVQLKJUUNVDBV-UHFFFAOYSA-N 349.460 1.474 30 40 EDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(C)CC(=O)NCc1ccco1 27385852 UMCDRNUQOSSXCE-CYBMUJFWSA-N 341.367 1.693 30 40 EDEB C=CCNC(=O)NC(=O)COC(=O)CCc1nc2ccccc2s1 2624021 PQTIKNIUSCNSJI-UHFFFAOYSA-N 347.396 1.784 30 40 EDEB O=S(=O)(N=C1NCN(CCc2ccccc2)CN1)c1ccccc1 19959176 WAJAIHITNRGRMT-UHFFFAOYSA-N 344.440 1.384 30 40 EDEB CC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 8391369 JIOCDABSYKLOGU-UHFFFAOYSA-N 335.429 1.437 30 40 EDEB C=CCN1CCC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CC1 69663549 OMSXSCFBTXHQHA-UHFFFAOYSA-N 336.480 1.537 30 40 EDEB N/C(=N/C[C@@H]1CCCN(c2nccn3cnnc23)C1)N1CCCCC1 97019946 JLNULEHIWVKFHK-AWEZNQCLSA-N 342.451 1.141 30 40 EDEB COc1cccc(N2C(=O)NC(=O)[C@H](/C=N\Cc3ccco3)C2=O)c1 408526460 BBXJMUQHNXMWRN-KPYNCUPYSA-N 341.323 1.758 30 40 EDEB Cc1nn(C)c(C)c1/C=C/C(O)=N/S(=O)(=O)C[C@@H]1CCCCO1 78556611 ADHDIIZFFFWLCE-GWJCSSMESA-N 341.433 1.906 30 40 EDEB CN(C)c1ccc(O[C@H]2CCN(C(=O)c3cccc(C#N)c3)C2)nn1 225446365 PZFMKBSQFQVJIM-HNNXBMFYSA-N 337.383 1.708 30 40 EDEB CN(CCCc1n[nH]c(N)c1C#N)C(=O)c1c(F)ccc(F)c1F 195567697 JOIZANALFYCWRJ-UHFFFAOYSA-N 337.305 1.986 30 40 EDEB N#Cc1ccc(CN2CC[C@@H](N[C@H]3CCCn4nccc43)C2=O)cc1 595037615 AIEOWCFTUXPLAV-DLBZAZTESA-N 335.411 1.980 30 40 EDEB N#Cc1cccc(C(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)c1 96104246 LHQWELHSECGUSI-UHFFFAOYSA-N 344.367 1.996 30 40 EDEB CC(=O)NCC/C(O)=N/S(=O)(=O)c1cccc2cc(C)cnc12 48564869 ATVIXGMXBOISSK-UHFFFAOYSA-N 335.385 1.715 30 40 EDEB Cc1nc(N2C[C@@H]3CN(c4ccc(C#N)nc4)C[C@H]3C2)nc(O)c1F 1888869740 BMBDQMOUPHSVPC-RYUDHWBXSA-N 340.362 1.469 30 40 EDEB CCO[C@@H](C)c1noc(CN2CCN(c3ccc(C#N)nc3)CC2)n1 97227402 IJZANALJSNYERP-ZDUSSCGKSA-N 342.403 1.756 30 40 EDEB O=S1(=O)N=C(N/N=C/c2ccc3c(c2)OCO3)c2ccccc21 84581 AYAQIBZEMQMAJL-LZYBPNLTSA-N 329.337 1.488 30 40 EDEB Cc1nn(Cc2nc(N)nc(Nc3ccccc3)n2)c(=O)c(C#N)c1C 50515158 CETNVHOKTNBVAY-UHFFFAOYSA-N 348.370 1.291 30 40 EDEB CCOC(=O)Cc1cc(=O)[nH]c(/N=C(/N)Nc2cccc(C)c2)n1 20477874 KEZLCQBBSHSQAF-UHFFFAOYSA-N 329.360 1.242 30 40 EDEB C=CCNC(=O)NC(=O)CN1CCN(c2ccccc2Cl)CC1 35355321 PNKPSVIHHHJQGM-UHFFFAOYSA-N 336.823 1.474 30 40 EDEB Cn1ccnc1CN1CCN(Cc2cn3ccccc3c2C#N)CC1 65609688 COYLVLBPHPHFCS-UHFFFAOYSA-N 334.427 1.862 30 40 EDEB Cc1ccc(S(=O)(=O)N/N=C2/CCCC(=O)C2)cc1[N+](=O)[O-] 6788839 GJEQNINXLUULPB-UVTDQMKNSA-N 325.346 1.681 30 40 EDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1ccc(C)s1)N2 7713280 CXFZQTVQCLWADR-FLIBITNWSA-N 331.397 1.976 30 40 EDEB COCc1nc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cs1 71830984 XWJHEGJRTOGGOL-UHFFFAOYSA-N 343.412 1.519 30 40 EDEB N#CC1(NC(=O)c2cn(-c3cccc(Cl)c3F)nn2)CCOCC1 95988946 HVPKSCFLMSPWSW-UHFFFAOYSA-N 349.753 1.862 30 40 EDEB Cc1n[nH]c([C@@H]2CN(C(=O)CCc3ccc(C#N)cc3)CCO2)n1 76045883 QDRDQDHFBHBMOT-HNNXBMFYSA-N 325.372 1.518 30 40 EDEB O=C(C#Cc1ccccc1)NCCS(=O)(=O)Nc1ccccc1 81127897 IVFJNJBXPAILNS-UHFFFAOYSA-N 328.393 1.596 30 40 EDEB COC(=O)[C@H]1CN(CC#Cc2ccc(C(F)(F)F)cc2)CCO1 96455900 WYLFUCHMXPIRCA-CQSZACIVSA-N 327.302 1.931 30 40 EDEB COCCN1CCO[C@@H]2CN(C(=O)c3ccc(C#N)cc3)CC[C@@H]2C1 96249618 KIRWXNKOAAWMCE-QZTJIDSGSA-N 343.427 1.368 30 40 EDEB N#Cc1ccccc1OC[C@H](O)CN[C@H](CO)c1c(F)cccc1F 599357890 XVEWYJVCKPOHLY-CZUORRHYSA-N 348.349 1.899 30 40 EDEB COc1ccc([N+](=O)[O-])cc1CO/N=C(/CCC(=O)O)C(=O)O 5105340 GYBDYYWDRQPCLI-UVTDQMKNSA-N 326.261 1.425 30 40 EDEB Cc1cc(N2CCN(c3cccc(C#N)n3)CC2)nc(N2CCCC2)n1 1888844473 SZMKDZLHFZFCOZ-UHFFFAOYSA-N 349.442 1.979 30 40 EDEB N#Cc1ccc(N2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)nc1 596343223 DSYGBNAIDNUCAS-IYBDPMFKSA-N 332.363 1.575 30 40 EDEB CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(=N)c(C#N)c1C 353320 DBSRWSCGSHGKEK-UHFFFAOYSA-N 327.300 1.617 30 40 EDEB CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)OC)cc1 891652 UPVPDPQMIBADRC-OAHLLOKOSA-N 333.340 1.543 30 40 EDEB C#CCN(Cc1ccc(C)cc1)C(=O)CCc1c(C)[nH]c(=O)[nH]c1=O 58202449 OPUBUVXPEIALDZ-UHFFFAOYSA-N 339.395 1.275 30 40 EDEB CN(C)/C=C/C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1O 4090442 PLDGZBFOGWHQOE-DHZHZOJOSA-N 338.429 1.825 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)c1 16736670 UYPMIFLVRKPZIG-UHFFFAOYSA-N 342.424 1.460 30 40 EDEB C#CCNC(=O)CN1CCCN(C(=O)c2cccc3ccccc23)CC1 69366870 XMUDOIGPVSTMJQ-UHFFFAOYSA-N 349.434 1.737 30 40 EDEB C=CCN(CC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1)C1CC1 95459166 JXHGSFHXGLIKKO-INIZCTEOSA-N 340.489 1.595 30 40 EDEB C[C@H](Cc1ccc(F)c(Br)c1)NS(=O)(=O)CC#N 95439812 BLVZHASPNJWXJU-MRVPVSSYSA-N 335.198 1.962 30 40 EDEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc2c1OCO2 409366983 ZEBDCRQLVPRUND-UHFFFAOYSA-N 339.307 1.722 30 40 EDEB CCC1(CC)C(=O)NC(=NCCc2ccc(OC)c(OC)c2)NC1=O 5642690 XAXOVKQEACYTGM-UHFFFAOYSA-N 347.415 1.655 30 40 EDEB biogenic C=C(C)CN1CCN(CCC(=O)Nc2ccccc2C(N)=O)CC1 71297201 ZKPWKRJOLODGEB-UHFFFAOYSA-N 330.432 1.308 30 40 EDEB Cc1noc(C)c1C(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225484801 VPKNGPMBZJCFHR-LBPRGKRZSA-N 327.344 1.637 30 40 EDEB COCCN(CCC#N)S(=O)(=O)N1CCS[C@@H]2CCCC[C@@H]21 252527918 DQXILECHTKPMDP-UONOGXRCSA-N 347.506 1.453 30 40 EDEB CN1CCO[C@@H](CN(CC2CC2)S(=O)(=O)c2ccc(C#N)cc2)C1 276961332 PXPWWIXQQHRNEA-MRXNPFEDSA-N 349.456 1.290 30 40 EDEB N#Cc1nc(NC(=O)Cc2ccn(-c3ccc(F)cc3)n2)[nH]c1C#N 78939104 PRGNBJNPUKRNHB-UHFFFAOYSA-N 335.302 1.659 30 40 EDEB N#CCCNC(=O)CSc1nnc(N2CCCCC2)n1C1CC1 11379755 HFXGLAFCQBLPEO-UHFFFAOYSA-N 334.449 1.725 30 40 EDEB Cc1cc(N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]32)n2ncnc2n1 1889149017 XSLQMCKVOMZEFU-HUUCEWRRSA-N 346.398 1.415 30 40 EDEB C#CC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H](O)C2 518604 JQICIHDXPAIITB-FUVPRLAKSA-N 344.431 1.050 30 40 EDEB COC(=O)c1ccc(COc2ccccc2/C=N/NC(N)=S)o1 2237385 QYGRGYZTRYYOHM-CAOOACKPSA-N 333.369 1.812 30 40 EDEB CN(CCCc1n[nH]c(N)c1C#N)c1nccc(C(F)(F)F)n1 45521561 KNJBNYLVJJBBEG-UHFFFAOYSA-N 325.298 1.741 30 40 EDEB CC(C)n1c(N/N=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 5208874 HZHJNGWUVBWJBQ-RQZCQDPDSA-N 326.360 1.450 30 40 EDEB CN(C)CCNc1ncccc1CNC(=O)c1cc(C#N)cn1C 95414987 BKIGSTRZGDJBDA-UHFFFAOYSA-N 326.404 1.195 30 40 EDEB CCOc1ccc([C@H]2[C@]3(C#N)C(N)=N[C@@]4(OC[C@H](C)O4)[C@]23C#N)cc1 55246599 VNKUUOCXADILGN-MOSHLBJQSA-N 338.367 1.662 30 40 EDEB CCOC[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)CC 218142316 LVNJWAGQZVLMSW-PMPSAXMXSA-N 337.397 1.862 30 40 EDEB C[C@H](Oc1ccccc1Br)C(=O)N1CCO[C@@H](C#N)C1 79001451 ZLXRWVLDARXQTL-QWRGUYRKSA-N 339.189 1.967 30 40 EDEB C=CCNC(=O)c1nc(C(=O)N[C@H](CC(C)C)C(=O)OC)cs1 62640098 ZYTBOXVQTHICAN-SNVBAGLBSA-N 339.417 1.376 30 40 EDEB COc1ccc(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)cn1 225802726 OZQOIZGYNJWIEQ-GFCCVEGCSA-N 325.328 1.045 30 40 EDEB N#Cc1ccc(C(F)(F)F)nc1N1CC[C@](O)(Cn2ccnn2)C1 585788806 MLSXQSVFGAKVDB-CYBMUJFWSA-N 338.293 1.205 30 40 EDEB COC(=O)[C@H]1CC12CCN(C[C@@H](O)COc1ccccc1C#N)CC2 599297371 XPKNAFGNBVNDAG-HZPDHXFCSA-N 344.411 1.573 30 40 EDEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](C(=O)NC3CCC3)C2)c1 575404223 MESDUXHMRBZXAM-QGZVFWFLSA-N 349.394 1.621 30 40 EDEB COc1cccc(N2C(=O)NC(=O)[C@H](/C=N/Cc3ccco3)C2=O)c1 5646306 BBXJMUQHNXMWRN-XKYMITNMSA-N 341.323 1.758 30 40 EDEB O=S1(=O)CC[C@@H](NCC/N=C/c2ccc(Br)cc2)C1 5893771 XHJZWNOHDSANQM-GULXKOIASA-N 345.262 1.645 30 40 EDEB N#Cc1cccnc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1 23996033 AWYHMZMOAJOLKE-UHFFFAOYSA-N 342.424 1.605 30 40 EDEB N#Cc1ccc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1 9725027 UXSVJZAINGFAAB-UHFFFAOYSA-N 343.408 1.553 30 40 EDEB N#Cc1c(NC(=O)CN2CCC(C(N)=O)CC2)sc2c1CCCC2 10505551 RJQUKRJQRNDWLH-UHFFFAOYSA-N 346.456 1.634 30 40 EDEB Cc1n[nH]c(C)c1C[C@H](C)C(=O)N1CCN([C@@H](C#N)C(C)C)CC1 73232253 GVFUGPLKAPLUKQ-GUYCJALGSA-N 331.464 1.898 30 40 EDEB Cc1nc(CN2CCC[C@H](NCCOc3cccc(C#N)c3)C2)no1 75130871 LXFXCIHBMBOHDS-INIZCTEOSA-N 341.415 1.883 30 40 EDEB C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OCC(=O)O 408849684 XVJSFNPVTKZVQE-IZZDOVSWSA-N 332.312 1.067 30 40 EDEB N#Cc1cccc(C(=O)N2CC(c3nc(-c4ccc[nH]c4=O)no3)C2)c1 75156546 OMCWOTVCMPWIGX-UHFFFAOYSA-N 347.334 1.536 30 40 EDEB N#Cc1cncc(S(=O)(=O)NCCc2ccc(CC(=O)O)cc2)c1 589543981 WWTJVKGHKHWVHP-UHFFFAOYSA-N 345.380 1.101 30 40 EDEB C[C@@H](O)CCCc1cn([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)nn1 603194712 VAAKNQWMMXHZJF-CXAGYDPISA-N 339.399 1.831 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](O)c1ccccc1 52819544 AQGCMOOCFICYQS-KRWDZBQOSA-N 339.395 1.646 30 40 EDEB C=CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] 5207088 NKOPZPFHYBQREK-UHFFFAOYSA-N 328.346 1.181 30 40 EDEB C=CCn1c(=O)[nH]c2cc(C(=O)NCc3ccco3)ccc2c1=O 422916 RRHMOZDJDZLJJM-UHFFFAOYSA-N 325.324 1.399 30 40 EDEB COc1ccc(C2=NO[C@@H]3[C@H]4CO[C@H](O4)/C(=N\NC(C)=S)[C@H]23)cc1 6668863 WKUKFHWOJANEEF-HMKNSBGRSA-N 347.396 1.462 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CC[C@H](Oc3ccncn3)C2)cc1 575612073 IZUIAVGMPMAFNW-ZDUSSCGKSA-N 330.369 1.190 30 40 EDEB CC(C)N1CCc2c(C#N)c(NCCN(C)C)n3cnnc3c2C1 12408483 CPMCWMVALMPUGA-UHFFFAOYSA-N 327.436 1.341 30 40 EDEB N#Cc1ccnc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1 24442393 BKLSYAPTGMTXKI-UHFFFAOYSA-N 346.387 1.603 30 40 EDEB COc1ccc(N2CCN(CC(=O)NC3(C#N)CCCC3)CC2)cc1 57548552 BFWHFUAJSXHKDP-UHFFFAOYSA-N 342.443 1.770 30 40 EDEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCCCC2)C1=O 58184477 XKJPAOLYPDYMOJ-SFHVURJKSA-N 340.383 1.338 30 40 EDEB CCOC(=O)CSCC(=O)Nc1c(C#N)cnn1-c1ccccc1 58343902 YGKYQFAUVRZCCO-UHFFFAOYSA-N 344.396 1.979 30 40 EDEB CCNC(=S)N/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1 106565713 JRLYOCRHIKQUJW-WLRTZDKTSA-N 347.194 1.881 30 40 EDEB N#Cc1ccc(COC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1 7004465 CJUITPBWWOROTD-ZDUSSCGKSA-N 325.411 1.522 30 40 EDEB CC(=O)SCC(=O)[C@@H](C#N)c1nc2c(C)cc(C)cc2c(=O)[nH]1 9452460 NOBGFVYRWKFWFJ-GFCCVEGCSA-N 329.381 1.996 30 40 EDEB Cc1ccc2nc(Cl)c(/C=N/Nc3nc(C)cc(=O)[nH]3)c(=O)n2c1 15634713 IKASKMOSORYOKB-UBKPWBPPSA-N 344.762 1.494 30 40 EDEB C#CCOc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1 69001475 TUQAPAVVYPITKE-WQLSENKSSA-N 333.390 1.984 30 40 EDEB COCCN(CCC#N)S(=O)(=O)c1ccc(Br)cc1 69842010 ZDEUANCQPUAOME-UHFFFAOYSA-N 347.234 2.000 30 40 EDEB O=C[C@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O 408742194 QAFWHFJCNMRYPT-QMMMGPOBSA-N 327.159 1.012 30 40 EDEB COc1c(Br)cc(/C([N+](=O)[O-])=[N+](\[O-])O)cc1[N+](=O)[O-] 97965984 IHXGDJNNJONUQF-UHFFFAOYSA-N 336.054 1.289 30 40 EDEB CC(=O)N1CCC[C@@H](C(=O)N2CCc3c(CC#N)cccc3C2)C1 600780703 ULYHZRDUHNBGCF-QGZVFWFLSA-N 325.412 1.896 30 40 EDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1O 169313389 KHTBMMZXYROMDM-GMWXFNFASA-N 326.352 1.932 30 40 EDEB N#Cc1cc2c(nc1N1CCO[C@@H](C(=O)NC3CC3)C1)CCCC2 1888844564 IATHJVWHMJYGEK-MRXNPFEDSA-N 326.400 1.316 30 40 EDEB N#Cc1ccc(N2C[C@H]3CN(c4ncnc5cnccc45)C[C@@H]3C2)nc1 1888906753 MJPFVDUKSOMWGV-GJZGRUSLSA-N 343.394 1.864 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)c2ccc3c(c2)CCC3)c1=O 31457371 UZQPGFBBYWFIEU-UHFFFAOYSA-N 335.363 1.588 30 40 EDEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCN([C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)CC1 100964872 ZFLXSLATCBJNTA-VDFNGDTKSA-N 332.448 1.861 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 108550992 NDGRDJMFIIIHCF-KDZYWWSESA-N 328.459 1.292 30 40 EDEB CCCc1cc(=O)[nH]c(N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)n1 36074000 DFTNQKFWWXXHGL-LZYBPNLTSA-N 347.331 1.791 30 40 EDEB C=CCSc1nc2cc(C(=O)OC)ccc2c(=O)n1C[C@H](C)O 5231219 IXMSWIHUNIRVCA-JTQLQIEISA-N 334.397 1.842 30 40 EDEB C#CCN1CCC(C(=O)NCCN2CCCc3ccccc32)CC1 65410328 UREBYNJZSQBHQG-UHFFFAOYSA-N 325.456 1.901 30 40 EDEB N#Cc1ccnc(N2CCN(C[C@@H](O)COCc3ccco3)CC2)c1 65430478 HAJKFZOTQRNKRM-MRXNPFEDSA-N 342.399 1.246 30 40 EDEB Cn1ncc2c(N3CCCN(Cc4ccc(C#N)cc4)CC3)ncnc21 14280297 MZZQYYACQCKMEC-UHFFFAOYSA-N 347.426 1.947 30 40 EDEB COc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCC(=O)O 409347883 NINMEFURMYPSHS-RZNTYIFUSA-N 340.382 1.353 30 40 EDEB C=CCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC 408803993 BOZUJCGMVPDYDD-UHFFFAOYSA-N 336.731 1.663 30 40 EDEB N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)C[C@H]2CCCO2)cc1 69777114 DPJOCASWTLGYGE-HUUCEWRRSA-N 345.424 1.967 30 40 EDEB C=CC/N=C(/NCCCNC(C)=O)NCCc1c[nH]c2ccccc12 95350561 RWEQYILKDYZLSX-UHFFFAOYSA-N 341.459 1.958 30 40 EDEB CN(CCn1cc(C#N)cn1)C[C@H](c1cccs1)N1CCOCC1 72296413 MMONYEFKTNXTSM-MRXNPFEDSA-N 345.472 1.822 30 40 EDEB Cc1nc2n(n1)C[C@@H](NCC(=O)N(CCC#N)Cc1ccco1)CC2 72268067 NTPKXSDCMXFLDY-AWEZNQCLSA-N 342.403 1.026 30 40 EDEB C#CCOCCC(=O)Nc1ncc(F)cc1I 95991322 KCNDGUJQSVDDBC-UHFFFAOYSA-N 348.115 1.804 30 40 EDEB Cc1n[nH]c([C@H]2CN(CCCOc3ccc(C#N)cc3)CCO2)n1 76048218 XYQFGFDJDPJFAN-MRXNPFEDSA-N 327.388 1.827 30 40 EDEB CC(C)c1nc(CN(C)[C@@H]2CCN(CCn3cc(C#N)cn3)C2)no1 76047416 RCIHCXMNNIKDRI-OAHLLOKOSA-N 343.435 1.467 30 40 EDEB COc1ccc(CNC(=O)NCC#CCN2CCCCC2)cc1OC 75164794 VKHGDMWIKHSCCV-UHFFFAOYSA-N 345.443 1.992 30 40 EDEB N#Cc1ccc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3Cc2ccncc2)cc1 96063890 YFAXXJLGJXODHY-MSOLQXFVSA-N 346.390 1.969 30 40 EDEB N#CC1(C[C@H](O)CN2C[C@H](O)C[C@@H]2c2ccccc2)CCOCC1 599435843 CBGSDPYEHCIHKN-FGTMMUONSA-N 330.428 1.866 30 40 EDEB CC(C)CS(=O)(=O)C1CN(S(=O)(=O)c2ccccc2C#N)C1 96380317 ANKSGHOGOKYBIP-UHFFFAOYSA-N 342.442 1.002 30 40 EDEB COc1ccc(S(=O)(=O)NC2(OC)C(C)=CC(=O)C=C2C)cc1 16807584 LONNVASUNJCMFJ-UHFFFAOYSA-N 337.397 1.792 30 40 EDEB Cc1nc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@H]3C2)nc(O)c1F 1888866838 DMIZXCPRVFRANM-STQMWFEESA-N 340.362 1.469 30 40 EDEB C=CCN1CCO[C@@H]2CN(C(=O)Cc3ccc(C#N)cc3)CC[C@@H]2C1 1565548748 IYRJBUZXIRZBMH-RTBURBONSA-N 339.439 1.836 30 40 EDEB CCOc1ccc([C@H]2[C@@]3(C#N)C(N)=N[C@@]4(OCCS4)[C@]23C#N)cc1 100212210 IBLROMSLRFYUTQ-QMCVQRASSA-N 340.408 1.990 30 40 EDEB O=C1CN(/N=C/C2=Cc3cc(Br)ccc3OC2)C(=O)N1 42787105 REAVGTHWMASXNJ-PJQLUOCWSA-N 336.145 1.763 30 40 EDEB CCCCn1c(N)c(N(CC)Cc2ccccc2C#N)c(=O)[nH]c1=O 24956108 QMEZGWMMPUNDBK-UHFFFAOYSA-N 341.415 1.817 30 40 EDEB C=CCN1CC2=C(C1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)NC(=O)N2C 57531495 WEEXOBOKROORPY-CQSZACIVSA-N 328.328 1.573 30 40 EDEB CS(=O)(=O)NCC[C@@H]1CCCCN1Cc1cc(C#N)ccc1F 52134058 BEYBDMHKXPZBQX-HNNXBMFYSA-N 339.436 1.991 30 40 EDEB C=CCn1c(-c2cccnc2)nn([C@H]2CC(=O)[C@H]3OC[C@H]2O3)c1=S 106883742 ZDZVRFMWBQBFKA-LNSITVRQSA-N 344.396 1.917 30 40 EDEB COC(=O)C(F)(F)C(F)(F)O[C@@](F)(C(=O)OC)C(F)(F)F 103543360 WWTKALUFHRDMAT-LURJTMIESA-N 334.115 1.805 30 40 EDEB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(C#N)c1)C2=O 3595870 DRSIQMGRHCIKMG-KPZWWZAWSA-N 340.383 1.997 30 40 EDEB N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@H]1c1ccccc1Cl 4126399 ALXCTOSLYFYVIW-QEJZJMRPSA-O 326.763 1.749 30 40 EDEB CC(=O)C[n+]1nn(-c2ccccc2)c(O)c1C(=O)Nc1ccccc1 5274772 AQQNFSZNQRWOSR-UHFFFAOYSA-O 337.359 1.707 30 40 EDEB CCC[C@@H](C)NC(=O)COC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 7673920 YDBSCBUXYQPQQL-LLVKDONJSA-N 347.415 1.644 30 40 EDEB Cc1ccc(C#N)cc1NC(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1 69594102 UYMPFSTYCLIGHU-INIZCTEOSA-N 342.399 1.722 30 40 EDEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc(OC)c1O 18196041 NGMWVRGACVTTOH-CQSZACIVSA-N 343.343 1.418 30 40 EDEB CO/N=C(/C1=NOCCO1)c1ccccc1Oc1nc[nH]c(=O)c1F 65739872 HGGMQELFVNXQAD-XDHOZWIPSA-N 348.290 1.412 30 40 EDEB in-vitro Cn1cc(CN2CC[C@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)cn1 96047664 ZAESRVZPIHWFDO-WMZOPIPTSA-N 338.415 1.532 30 40 EDEB C[C@H](Cn1cccn1)NC(=O)N1CCN(c2ccc(C#N)cn2)CC1 50141547 FPMDHGNPGNYXED-CQSZACIVSA-N 339.403 1.070 30 40 EDEB N#Cc1cnc(N2CCC(NS(=O)(=O)C3CC3)CC2)c(Cl)c1 1889101205 PLDBLIBUDYFCDQ-UHFFFAOYSA-N 340.836 1.657 30 40 EDEB N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@H]1c1ccc(Cl)cc1 4126283 IMMXAQPHXICKDD-KKUMJFAQSA-O 326.763 1.749 30 40 EDEB C=CCNC(=S)NCc1cccc(CNC(=S)NCC=C)c1 6262039 DNZLKDDRFGPVRT-UHFFFAOYSA-N 334.514 1.987 30 40 EDEB CCc1n[nH]c(=S)n1/N=C/c1ccc(OCC(N)=O)c(OC)c1 6684814 HELRRHRRDDVZCA-FRKPEAEDSA-N 335.389 1.258 30 40 EDEB O=C(C#Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccco2)CC1 95416386 UTLLKAZDNZKUHD-UHFFFAOYSA-N 338.363 1.704 30 40 EDEB C[C@H]1CCc2c(sc(NC(=O)Cn3cnc(C#N)n3)c2C#N)C1 12812386 CSIKQKQOGWRXKM-VIFPVBQESA-N 326.385 1.846 30 40 EDEB N#CC1(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)CCCCC1 5216232 XBCGCOHDFODAHJ-UHFFFAOYSA-N 329.187 1.893 30 40 EDEB C[C@@H](C(=O)N1CCC(C(N)=O)CC1)N(C)Cc1ccc(C#N)cc1 65477563 QBQUGZPQESKNBL-ZDUSSCGKSA-N 328.416 1.102 30 40 EDEB Cn1c(Oc2ccccc2Br)c(C#N)c(=O)n(C)c1=O 14216011 XJYYFZPBTBNFBE-UHFFFAOYSA-N 336.145 1.510 30 40 EDEB Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1cccc(C#N)c1 6607373 BLAOVGQNUVJJDD-UHFFFAOYSA-N 345.380 1.662 30 40 EDEB C=CCSCC(=O)N1CCC(CNC(=O)c2cnn(C)c2)CC1 67728237 UOQUWJLFXRHIRE-UHFFFAOYSA-N 336.461 1.308 30 40 EDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)[C@H]1C=C[C@H]2C1 408720029 WBPQKMZUSJFURJ-YGEZNECTSA-N 343.295 1.147 30 40 EDEB N#Cc1ccc(CN2CCN(C(=O)[C@@H](O)c3ccccc3)CC2)cc1 72843792 VBRKDPSBFNHEFS-IBGZPJMESA-N 335.407 1.936 30 40 EDEB CS(=O)(=O)N[C@H]1CCCN(c2nc3c(cc2C#N)CCCC3)C1 97103034 VMCQSGKHKOEZFN-AWEZNQCLSA-N 334.445 1.350 30 40 EDEB N#C[C@H](c1ccccc1)N1CCN(CCCN2CCOC2=O)CC1 96444938 VKESCXCZFXJRGH-QGZVFWFLSA-N 328.416 1.711 30 40 EDEB CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1 575424968 WJEDBDHWRXGRSM-LBPRGKRZSA-N 330.431 1.260 30 40 EDEB c1ccc(NCCN/C(=N/C[C@H]2CCCO2)NC[C@H]2CCCO2)nc1 73513892 JBNAGGFNYFQFQV-HZPDHXFCSA-N 347.463 1.387 30 40 EDEB O=S(=O)(O)C1=C/C(=N\Br)C=C/C1=N\Br 17994177 PYUYFOXLBHGONU-DHPVUTNOSA-N 343.984 1.830 30 40 EDEB C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5 169471009 UZHSEJADLWPNLE-FDPIWHGQSA-N 327.380 1.301 30 40 EDEB in-vitro N#Cc1ccnc(N2CCN(c3nccc(-c4cccnc4)n3)CC2)n1 2086988554 IVPRETVFLJEKPE-UHFFFAOYSA-N 344.382 1.527 30 40 EDEB C[C@@](O)(CNC(=O)C(=O)Nc1ccccc1C#N)Cc1ccco1 206620525 RSYOYKIHOLFWPG-KRWDZBQOSA-N 327.340 1.200 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)[C@@H](C)Oc1ccccc1Br 102758155 MVNVPUVBWGZZIN-RKDXNWHRSA-N 325.162 1.671 30 40 EDEB C#CCN1CCN(Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)CC1 58168576 XCJIGMMLMFIWMY-UHFFFAOYSA-N 326.360 1.062 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C 101310751 CKWFFHUWFZRSPQ-CZYXKEEPSA-N 338.454 1.925 30 40 EDEB COc1ccc(CN2C[C@H](C(=O)NC3(C#N)CCCC3)CC2=O)cc1 69568773 BGPOLZTZEGGFGK-OAHLLOKOSA-N 341.411 1.996 30 40 EDEB CN(CC(=O)N1CCC[C@H]1[C@H]1CCCN1C)c1ccc(C#N)cn1 69902000 YTCGUDZSANNDCX-CVEARBPZSA-N 327.432 1.475 30 40 EDEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N1CCN([C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1 257345367 ZFLXSLATCBJNTA-QEGYEKRISA-N 332.448 1.861 30 40 EDEB CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@H]1OC(=O)O[C@H]12 1772591512 ZWNYPEMDTBMSAZ-AFLLBQHISA-N 340.372 1.057 30 40 EDEB Oc1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(O)c1 13535651 WSZYFBIXHMXLIY-LSCVHKIXSA-N 333.323 1.310 30 40 EDEB COCCNS(=O)(=O)c1ccc(CNc2ccc(C#N)cn2)cc1 52388218 TYHUTADEKQNEBJ-UHFFFAOYSA-N 346.412 1.490 30 40 EDEB C[C@H]1/C(=C\c2cn(C)c(=O)n(C)c2=O)C(=O)c2c(O)ccc(F)c21 102763547 ZBEXEWNDFAHWOG-QMEHYBMDSA-N 330.315 1.312 30 40 EDEB C=C(C)CN(CC)C(=O)[C@H](C)N[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C 78897001 COSNXWPVMJZGPQ-SOUVJXGZSA-N 345.509 1.059 30 40 EDEB Cc1nc(C(=O)N2CCC[C@@H]2C(=O)N2CCSCC2)ccc1C#N 78930681 RAFZXNHTDCHPBE-OAHLLOKOSA-N 344.440 1.442 30 40 EDEB C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)cc1)CC(=O)N2 4944367 WJLMNSLVVNUTSB-GFCCVEGCSA-N 341.392 1.978 30 40 EDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(C#N)c1 8300605 YSRCEFDPRAXWRC-HRCADAONSA-N 329.425 1.180 30 40 EDEB biogenic,in-vitro Cc1nc(CC(=O)N2CCCN(c3ncccc3C#N)CC2)cs1 55740670 TYFVTGRYRAPVMU-UHFFFAOYSA-N 341.440 2.000 30 40 EDEB C=CCN1C(=O)c2ccc(C(=O)NCCCCCC(=O)O)cc2C1=O 9883903 RSVPBGSVDSJGIQ-UHFFFAOYSA-N 344.367 1.843 30 40 EDEB CC/N=C(/NCCc1ccc(F)cc1F)N1CCN(C(C)=O)CC1 81724180 ZXSIXLPDLMWDIM-UHFFFAOYSA-N 338.402 1.637 30 40 EDEB N#CCN(CC(F)(F)F)C(=O)CCN1C(=O)COc2ccccc21 75105610 ZDOKBQYOTWXWAU-UHFFFAOYSA-N 341.289 1.717 30 40 EDEB Cn1cc(C#N)cc1C(=O)N[C@@H]1CCN(c2ccccc2F)C1=O 81536667 ONKJIWRDQXJHFX-CYBMUJFWSA-N 326.331 1.571 30 40 EDEB C=CCN(Cc1cccs1)C(=O)Cn1cnc2c(cnn2C)c1=O 44869489 ZLGLKDAWECXMRO-UHFFFAOYSA-N 343.412 1.406 30 40 EDEB CCN(C[C@H](C)C#N)C(=O)c1cc(OC)c(OCC(N)=O)c(OC)c1 58210834 AWKDYMXAVNKNEU-LLVKDONJSA-N 349.387 1.190 30 40 EDEB COc1cccc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101313631 XJNUAZDEHNMGTD-QUFAOJHZSA-N 340.426 1.317 30 40 EDEB NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1N1CCOCC1 13686779 XDPGDANJIYSDMB-UHFFFAOYSA-N 342.424 1.569 30 40 EDEB C[C@H]1CCc2ccccc2N1S(=O)(=O)/N=C(\O)c1cnn(C)c1 71859338 AKBZNDDTZRZVDF-NSHDSACASA-N 334.401 1.811 30 40 EDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1 92464059 SNAOZKQAKMIBAS-UHFFFAOYSA-N 334.191 1.710 30 40 EDEB C#CCN1CCC(C(=O)NCc2nnc(C3CC3)n2C2CC2)CC1 97095051 CKMUBGDUEGHCNJ-UHFFFAOYSA-N 327.432 1.452 30 40 EDEB CC/N=C(/NCCc1cnn(C)c1C)NCc1cccnc1N(C)C 97022026 HKINVTPXRCQFLJ-UHFFFAOYSA-N 343.479 1.487 30 40 EDEB Cn1cccc1[C@@H]1COCCN1C(=O)COc1ccc(C#N)cc1 97162811 DVUACCWJWXIBJK-KRWDZBQOSA-N 325.368 1.876 30 40 EDEB N=C(N/N=C\c1ccccc1OC(=O)c1ccccc1)N[N+](=O)[O-] 408718162 NLEZIWFRHVZKGN-YVLHZVERSA-N 327.300 1.545 30 40 EDEB CCOC(=O)[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(Cl)c1 218317595 NQNGGLDTCWWQET-SGMGOOAPSA-N 327.789 1.923 30 40 EDEB C#C[C@@H]1COCCN1C(=O)[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1 583651013 FGEIUMZRKQDBOK-NWDGAFQWSA-N 334.322 1.178 30 40 EDEB CNc1cc(N2CCC[C@H]2CNc2nnc(C)c(C)c2C#N)ncn1 75128517 VDHLEORCUMTGMA-ZDUSSCGKSA-N 338.419 1.878 30 40 EDEB O=C(NCC#CCN1CCCC1)C1(c2ccccc2)CCOCC1 75164651 OBQBGJGGHXDIKP-UHFFFAOYSA-N 326.440 1.950 30 40 EDEB Cc1nnc2ccc(N3C[C@@H]4CN(c5cccnc5C#N)C[C@H]4C3)nn12 1888879463 GYWCFQLDYDSWQH-KBPBESRZSA-N 346.398 1.272 30 40 EDEB N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@@H]1c1ccccc1Cl 4126396 ALXCTOSLYFYVIW-NWANDNLSSA-O 326.763 1.749 30 40 EDEB COC(=O)c1cc(=O)nc(N/N=C/c2ccc(N(C)C)cc2)s1 18203526 LSIONKAHDZWIIZ-CXUHLZMHSA-N 332.385 1.802 30 40 EDEB CCN1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101314856 SKXBOKJUOQMPIR-PUSDIMDNSA-N 338.454 1.346 30 40 EDEB N/C(=N/C[C@H]1CCCO1)NCCCNc1ccc(C(F)(F)F)cn1 58162937 FOEXBJRNHFNDGN-GFCCVEGCSA-N 345.369 1.986 30 40 EDEB Cn1ncc(C#N)c1NC(=O)c1cc(-c2ccccc2)nc2ncnn12 36619191 WXDFJJWWOMIVRP-UHFFFAOYSA-N 344.338 1.649 30 40 EDEB C=CCNC(=O)COC(=O)c1ccccc1I 2658970 YVRHAQIIQIASBC-UHFFFAOYSA-N 345.136 1.750 30 40 EDEB C#CCNC(=O)CN1C[C@@H](C(=O)NC(CC)CC)Oc2ccccc21 65589258 VCBGPUHKXKIDHC-KRWDZBQOSA-N 343.427 1.308 30 40 EDEB Cc1ccc(C(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)c(=O)[nH]1 65549608 FRYKHCMRNVMQGG-QGZVFWFLSA-N 342.443 1.914 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN2CC[C@H]3OCCC[C@@H]3C2)CC1 91594910 YMVQOJWZNQNWMH-FGTMMUONSA-N 348.491 1.180 30 40 EDEB Cc1n[nH]c([C@@H](NS(=O)(=O)Cc2cccc(C#N)c2)C(C)C)n1 76092939 VJLLLBUEQAXNKB-AWEZNQCLSA-N 333.417 1.802 30 40 EDEB C=CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1OC 225403721 LOHVBTVXZXUBIM-GOEBONIOSA-N 331.416 1.249 30 40 EDEB biogenic,in-vitro N/C(=N/CCCC(=O)N1CCc2ccccc2C1)N1CCSCC1 195535127 DWHJMOATPCEBHT-UHFFFAOYSA-N 346.500 1.715 30 40 EDEB CCn1cc(C#N)c(=O)n(CC#Cc2ccc(C(F)(F)F)cc2)c1=O 96461139 IEQQJRFGLGZTEH-UHFFFAOYSA-N 347.296 1.972 30 40 EDEB C=C(Br)CN1CCC(N2CCS(=O)(=O)CC2)CC1 97234948 YXHLOACYGUYMNM-UHFFFAOYSA-N 337.283 1.090 30 40 EDEB C#CCNC(=O)c1ccccc1NC(=O)c1cccc(C(=O)OC)n1 69622170 VUELHSWXUDENSH-UHFFFAOYSA-N 337.335 1.484 30 40 EDEB CN1CCN(/N=C/c2ccccc2I)CC1 5860601 UMSJSMMLUUNUJB-GXDHUFHOSA-N 329.185 1.873 30 40 EDEB CC1CCN(C(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)CC1 23617215 TUEFFPDPJCIOKW-UHFFFAOYSA-N 335.429 1.583 30 40 EDEB C[C@]12CNC[C@](C)(CN(c3cc(C#N)c(C#N)cc3[N+](=O)[O-])C1)C2=O 4622485 CWWVXSZFUUSIGV-CALCHBBNSA-N 339.355 1.343 30 40 EDEB C=CCN1CCOC[C@@]2(C1)CN(C(=O)CC1=CCCCC1)CCO2 2055815423 ORNGOQURJGVKQV-LJQANCHMSA-N 334.460 1.993 30 40 EDEB CN(CCCc1n[nH]c(N)c1C#N)c1ccc(C#N)cc1[N+](=O)[O-] 40468552 NLTKVDYDCFLOHX-UHFFFAOYSA-N 325.332 1.712 30 40 EDEB N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1NCCN1CCOCC1 20393238 JSHJGWVVMDSDPV-UHFFFAOYSA-N 343.343 1.866 30 40 EDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H]1CCCCNC1=O 40521869 MIWNIFGEBBOQTK-OAHLLOKOSA-N 331.420 1.131 30 40 EDEB N#Cc1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12 20828441 FOYROMPKTPHPBS-UHFFFAOYSA-N 336.399 1.761 30 40 EDEB N#CCc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1 25047550 JFJAXJBRQHACAN-UHFFFAOYSA-N 348.362 1.785 30 40 EDEB CN1C(=O)C(=Cc2cn(CCC#N)c3ccccc23)C(=O)N(C)C1=O 12542703 XRVOYPIOZMAZTC-UHFFFAOYSA-N 336.351 1.989 30 40 EDEB C[C@@H](C#N)OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 25169673 JRUXMPKMUXLRKE-NWDGAFQWSA-N 340.376 1.682 30 40 EDEB CCNC(=S)N(C)CCc1cc2c(c(OC)c1/C=N/O)OCO2 100756786 PVFPKXMYEYMFNK-CAOOACKPSA-N 339.417 1.601 30 40 EDEB biogenic Cn1c(/C=C/C(=O)c2ccc(F)c(F)c2)nc2c1c(=O)[nH]c(=O)n2C 48333194 ZGTCWIMRRPHYBK-AATRIKPKSA-N 346.293 1.135 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C 5489812 HYEOWIXKVZCSTD-JHBCDZEYSA-N 338.454 1.925 30 40 EDEB N#CCc1cccc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)c1 69668812 YCALPZHQZWBZTP-UHFFFAOYSA-N 348.406 1.675 30 40 EDEB CN(C)C(=O)CCN1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 89310411 GTTZRHOFDRMWCJ-UHFFFAOYSA-N 329.404 1.186 30 40 EDEB CCCCn1nnnc1CN1CC[C@@H](CNc2ncccc2C#N)C1 65512507 BXFRREXMUOTGHY-AWEZNQCLSA-N 340.435 1.674 30 40 EDEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1 36079816 YQOIWXXWIRRNJQ-CATFXYOHSA-N 341.323 1.832 30 40 EDEB CN(C)[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CC12CCOCC2 1615612885 CNEYXANQCVQEKO-MRXNPFEDSA-N 349.456 1.290 30 40 EDEB COC(=O)c1cn([C@H]2CCCCO2)nc1B1OC(C)(C)C(C)(C)O1 606303123 GBIPWLQXQJQQKK-GFCCVEGCSA-N 336.197 1.668 30 40 EDEB N#Cc1ccc(C(F)(F)F)c(N2CCC[C@@](O)(CC(N)=O)C2)c1 591619141 LMEFLVFFEBHZOL-CQSZACIVSA-N 327.306 1.784 30 40 EDEB N#Cc1nccnc1N1CCC(CNC(=O)Cc2cccs2)CC1 206601360 MSCAEMXMNRJYHU-UHFFFAOYSA-N 341.440 1.985 30 40 EDEB N#Cc1ccc(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)nc1 40486107 SLLGZOOIQYTJKJ-UHFFFAOYSA-N 349.460 1.196 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1nc(-n2nc(C)cc2C)ccc1Cl 101112081 KKSCDHYGHQEDKM-JTQLQIEISA-N 331.763 1.606 30 40 EDEB CCOc1ccc(/N=C(\CC)c2c(O)n(C)c(=O)n(C)c2=O)cc1 102885328 ZJPVJYADSKSZSI-QGOAFFKASA-N 331.372 1.719 30 40 EDEB O=C1c2ccccc2C(=O)N1CCS(=O)(=O)OCC(F)(F)F 3198340 QGKPSPTYLYQMEN-UHFFFAOYSA-N 337.275 1.191 30 40 EDEB COc1ccc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 100937495 YYDKCTVTWITPBU-QUFAOJHZSA-N 340.426 1.317 30 40 EDEB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)COc2ccc(C#N)cc2)C1 3260127 UPHPCRNNKISUCC-ZIAGYGMSSA-N 330.384 1.985 30 40 EDEB N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@@H]1c1ccccc1Cl 4126398 ALXCTOSLYFYVIW-CFVMTHIKSA-O 326.763 1.749 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(CCCn2cncn2)CC1 65479278 VYSPGWKJRWGCBI-UHFFFAOYSA-N 327.392 1.227 30 40 EDEB N#Cc1cccnc1N1CCN(CC(=O)Nc2cccc(F)c2)CC1 14066960 XFGQVKMWAUDYEW-UHFFFAOYSA-N 339.374 1.853 30 40 EDEB C#CCNC(=O)CN(CCC)C1CCN(C(=O)c2ccccc2)CC1 65589309 WRXPLNNUXODHNU-UHFFFAOYSA-N 341.455 1.753 30 40 EDEB C=CCc1ccc(OC[C@H](O)CN2CCN(C(C)=O)CC2)c(OC)c1 14200871 QQUHADZIALIJFX-QGZVFWFLSA-N 348.443 1.328 30 40 EDEB COc1ccc(S(=O)(=O)/N=C(\O)[C@@H]2CCS(=O)(=O)C2)cc1C 66887376 PLIJELKWMHUQPV-SNVBAGLBSA-N 347.414 1.084 30 40 EDEB C=CCNC(=O)NC(=O)[C@H](C)N(C)Cc1c(C)nc2sc(C)cn12 97086157 WKDWBKYBMOTADK-LBPRGKRZSA-N 349.460 1.845 30 40 EDEB Cc1cc(N2CCN(c3ccc(C(N)=O)cc3)CC2)c(C#N)c(C)n1 95430791 XEOBLPAXGNTLBU-UHFFFAOYSA-N 335.411 1.996 30 40 EDEB CCN(C(=O)CSc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1 75146492 UQBALWVNEAYAJC-ZDUSSCGKSA-N 338.454 1.686 30 40 EDEB CCOC(=O)COc1ccc(/C=N/N2C(=O)CSC2=S)cc1 409347310 PFECPXWARZLFIA-VIZOYTHASA-N 338.410 1.823 30 40 EDEB C=C(Cl)CS(=O)(=O)N[C@H](C)c1nnnn1-c1ccccc1 195578793 XXSGKCGEEIFJRH-SNVBAGLBSA-N 327.797 1.395 30 40 EDEB Cc1nn(-c2ccccc2)cc1CNS(=O)(=O)N(C)C[C@H](C)C#N 252494575 NYXXPQVVHIGZBJ-CYBMUJFWSA-N 347.444 1.607 30 40 EDEB Cc1nsc(N2CCN(c3ncccc3C(=O)O)CC2)c1C#N 592421529 ROXSXANUUXNASO-UHFFFAOYSA-N 329.385 1.743 30 40 EDEB Cc1cc(C#N)nc(NC[C@@H]2CC(=O)N(C3CC3)[C@H]2c2cccnc2)n1 591951253 GGZVHZXOMDPWGN-KSSFIOAISA-N 348.410 2.216 30 40 EDEB CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(OC)cc3)[C@]12C#N 100157869 UFUMKBVNIAIPLX-UAGQMJEPSA-N 340.383 1.910 30 40 EDEB N#Cc1ccc(F)c(CN2CCN(CC(=O)N3CCCC3)CC2)c1 22844266 NEOCKBZVQFJWPR-UHFFFAOYSA-N 330.407 1.437 30 40 EDEB N#CCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2F)CC1 84339072 BJAHKNJBWQQPGN-UHFFFAOYSA-N 345.827 1.993 30 40 EDEB CC(=O)Nc1ccc(/C(C)=N/OCC(=O)N2CCO[C@@H](C)C2)cc1 14398183 AHCLPDOFPPJBOZ-NHLWYUBBSA-N 333.388 1.633 30 40 EDEB CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1ccccc1Cl 4694513 IGKBMLWPJCJDJD-GIJQJNRQSA-N 339.779 1.560 30 40 EDEB Cc1nn(CC(=O)NCCSc2ccccc2)c(=O)c(C#N)c1C 7025205 MMLOXURSJKEIBH-UHFFFAOYSA-N 342.424 1.640 30 40 EDEB COC(=O)Nc1cccc(/C(O)=N/S(=O)(=O)c2cnn(C)c2)c1 71799768 OFVDOPPCVCSJCL-UHFFFAOYSA-N 338.345 1.292 30 40 EDEB COC(=O)CN(CC#N)C(=O)c1cc(F)cc(Br)c1 96414477 FQXLWWWMJBXSLR-UHFFFAOYSA-N 329.125 1.727 30 40 EDEB CCCNC(=O)NC(=O)CN1CCC(Oc2ccc(C#N)cc2)CC1 69700403 PQQAJVNMHHWNSN-UHFFFAOYSA-N 344.415 1.637 30 40 EDEB C[C@H](CCO)CNC(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2F)C1 74166018 IDZYNCGMMTYUTP-UKRRQHHQSA-N 348.422 1.984 30 40 EDEB COC(=O)C1=C(C(C)=O)[C@@H](c2cccc([N+](=O)[O-])c2)N2NN=NC2=N1 35147373 JAJWQXARSTZMMZ-GFCCVEGCSA-N 344.287 1.209 30 40 EDEB N#Cc1ccc(N2CCC(NC(=O)N3CCNC(=O)CC3)CC2)cc1 84383922 UGIZWJKFTKONJA-UHFFFAOYSA-N 341.415 1.059 30 40 EDEB Cc1ncc(CO)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1O 13382234 IYPZVEKTEMKQPU-OMCISZLKSA-N 347.287 1.850 30 40 EDEB CN(C)[C@@H](CNC(=O)C(=O)Nc1ccccc1C#N)c1ccco1 10330961 LAOCBOLIBXNCHA-AWEZNQCLSA-N 326.356 1.509 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1 101215796 OCCIZGSXVVFGIA-NSHDSACASA-N 336.273 1.960 30 40 EDEB Cc1nn(-c2ccccc2)c(COC(=O)[C@H]2CCC(=O)NC2)c1C#N 51574464 JAHRVDAFUBGKNW-ZDUSSCGKSA-N 338.367 1.622 30 40 EDEB CC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(C)=O)n2cnnc2S1 4518235 YMOYHGFPRGHIAP-UHFFFAOYSA-N 345.340 1.734 30 40 EDEB COC(=O)[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C#N)c1 58003483 FPJBUOPAFHEANP-MRXNPFEDSA-N 342.376 1.851 30 40 EDEB CC1(C)CC(=O)C2=C(C1)[C@H](c1cccnc1)c1c([nH]c(=O)[nH]c1=O)N2 100927016 VUTCVVANBWWSDL-LBPRGKRZSA-N 338.367 1.659 30 40 EDEB C=C(Br)CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1 88616207 JYGQHXSBFOEVQT-ZDUSSCGKSA-N 330.270 1.524 30 40 EDEB C=CCNC(=O)[C@H](C)Sc1nnc(-c2ccco2)n1CCC(N)=O 12810376 NPRRZSGUHDRXJP-JTQLQIEISA-N 349.416 1.196 30 40 EDEB N#Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 13027018 UDLMXMPHNNXTLM-HNNXBMFYSA-N 330.365 1.532 30 40 EDEB COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3cccnc3)C2=O)cc1 408527272 LQMUDZHSLZCEOK-AWEZNQCLSA-N 338.323 1.692 30 40 EDEB N#C[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccn2)CC1 97052146 IQCXEXNSYWFXEO-INIZCTEOSA-N 342.424 1.653 30 40 EDEB C=CCN(CCC(=O)NC(=O)NC)[C@H]1CCN(Cc2ccccc2)C1 72275081 DYIUWYFTCGTHCK-KRWDZBQOSA-N 344.459 1.595 30 40 EDEB N#Cc1ccc2ncc(CN3CCN(Cc4cccnc4)CC3)n2c1 97113605 LMKCVGYWDNMHOZ-UHFFFAOYSA-N 332.411 1.919 30 40 EDEB CS(=O)(=O)N1CCN([C@H](C#N)c2c(F)cccc2Cl)CC1 83987425 ROCACQDTEQMPMT-GFCCVEGCSA-N 331.800 1.621 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2nc(-c3cccs3)no2)c1=O 21593194 MUEKWJYSHCULCE-UHFFFAOYSA-N 329.341 1.061 30 40 EDEB CN(C)C(=O)c1nc2c(s1)CCN(C(=O)C1(C#N)CCCC1)CC2 1565553235 PNOPYZYKPUMWGL-UHFFFAOYSA-N 346.456 1.856 30 40 EDEB CCOC(=O)c1cc(C#N)c(SCC(=O)NC(C)(C)C)nc1N 20065810 PEJCWDSQMNHKRG-UHFFFAOYSA-N 336.417 1.719 30 40 EDEB CC/C(=N\c1cccc(C(=O)O)c1)c1c(O)n(C)c(=O)n(C)c1=O 102442964 HYQNMFYOQJGAJP-GZTJUZNOSA-N 331.328 1.019 30 40 EDEB C=CCn1c(S)nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c1=O 211071 XDGYCYODWMIAMP-GFCCVEGCSA-N 345.424 1.780 30 40 EDEB CS(=O)(=O)NC1CC2(CCN(C(=O)c3ccc(C#N)cc3)C2)C1 108528881 BYYZOBFREGYNDT-UHFFFAOYSA-N 333.413 1.102 30 40 EDEB CCN(CC)c1ccc(/C=N\N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1 9189451 MXNPGIULHHPZIE-NWRYFCBHSA-N 348.428 1.929 30 40 EDEB C=CCc1ccccc1OC[C@H](O)CN1C(=O)[C@@H]2CCCCN2C1=O 58225168 JSOQAFRDCOETGI-CVEARBPZSA-N 344.411 1.972 30 40 EDEB COc1ccc(OC)c(N/C(N)=N/c2nc(C)c(CC#N)c(=O)[nH]2)c1 20555614 DJFHXSNLTZJSBI-UHFFFAOYSA-N 342.359 1.220 30 40 EDEB C=CCNC(=O)CSc1nc(O)cc(=O)n1CCCCCC 13957264 OXCYCXLUEJKEKX-UHFFFAOYSA-N 325.434 1.924 30 40 EDEB C[C@@H](C#N)S(=O)(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 95454490 RJPVDCXOQOVJAF-WFASDCNBSA-N 341.408 1.030 30 40 EDEB Cc1cccc2c(N3CCC(CS(N)(=O)=O)CC3)c(C#N)cnc12 75051034 FHBIWWRISZLMNC-UHFFFAOYSA-N 344.440 1.920 30 40 EDEB COCCc1noc(CC2CCN(c3ccc(C#N)nc3)CC2)n1 528121129 YJDOATOKLIARFG-UHFFFAOYSA-N 327.388 1.984 30 40 EDEB CC/N=C(\NCc1nncn1C)NC[C@@H](C)c1ccc(F)c(F)c1 96450233 JOBLJAAXAMHQCO-LLVKDONJSA-N 336.390 1.952 30 40 EDEB N#CC1(CS(=O)(=O)N2CCCN3c4ccccc4C[C@H]3C2)CC1 290123109 GWNLDXVDSHZGAR-HNNXBMFYSA-N 331.441 1.757 30 40 EDEB Cn1c(=O)c2c(SCCCC#N)nc(C(C)(C)C)nc2n(C)c1=O 36688567 PUJVINWBBNTVSC-UHFFFAOYSA-N 347.444 1.721 30 40 EDEB CCOC(=O)c1cc(=O)c2c(O)c(C[C@H]3CO3)cc(C[C@@H]3CO3)c2o1 157831 XWPORILQNZQHJZ-NWDGAFQWSA-N 346.335 1.558 30 40 EDEB COCCN1CC2(CCN(C(=O)C3(C#N)CCCC3)CC2)CC1=O 1565544374 JGTDCKBGJGZNHT-UHFFFAOYSA-N 333.432 1.558 30 40 EDEB CC[C@H]1CN(C(=O)CCc2c(C)nc3c(C#N)cnn3c2C)CCO1 30848585 PCBVDZJXQURJOZ-HNNXBMFYSA-N 341.415 1.788 30 40 EDEB COc1cc(C#N)ccc1OCCOc1ccc(S(N)(=O)=O)cc1 24536195 NTUKFOKIMOZMBV-UHFFFAOYSA-N 348.380 1.672 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)[C@H](C)Oc1ccccc1Br 102758157 MVNVPUVBWGZZIN-IUCAKERBSA-N 325.162 1.671 30 40 EDEB CCOC(=O)Cc1cc(=O)[nH]c(/N=C(/N)Nc2ccc(C)cc2)n1 20503064 NSCLTERDFKSZIW-UHFFFAOYSA-N 329.360 1.242 30 40 EDEB CNC(=O)C1CCN(C(=O)c2c(C)oc(-n3cccc3)c2C#N)CC1 44896823 GLJAPWYBQVFKEX-UHFFFAOYSA-N 340.383 1.849 30 40 EDEB C[C@H]1CN(c2ccc(-n3cc(C#N)c(O)nc3=O)cc2F)C[C@@H](C)O1 48325382 MJXGEXRWJJBRLF-PHIMTYICSA-N 344.346 1.562 30 40 EDEB C[C@@H](NC(=O)CN1CCN(c2cc(C#N)ccn2)CC1)c1ccco1 29446435 WSTJUMQMXOZETM-CQSZACIVSA-N 339.399 1.546 30 40 EDEB N#Cc1ccc(COC(=O)CSC(=S)N2CCOCC2)cc1 3440249 OCFPOUPUZISGDI-UHFFFAOYSA-N 336.438 1.952 30 40 EDEB CCCCOc1ccc(C(=O)N[C@H](C(=O)OCC#N)[C@@H](C)O)cc1 71921338 AZNIIUFBSNBZHI-DOMZBBRYSA-N 334.372 1.411 30 40 EDEB C=C(C)COc1cccc(NC(=O)C(=O)N[C@H]2CCN(C3CC3)C2)c1 71920346 KYILULMBYHCHIR-HNNXBMFYSA-N 343.427 1.933 30 40 EDEB CS[C@H](C)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 97086696 QTYHZKJGYFIUAA-SNVBAGLBSA-N 341.458 1.847 30 40 EDEB N/C(=N/Cc1ccccc1OC1CCC1)NCCCN1CCOCC1 97011112 JFTKFEUSTXAMAI-UHFFFAOYSA-N 346.475 1.745 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)CC2CCOCC2)CC1 96490675 KUHUNGSFCNMJFK-QGZVFWFLSA-N 336.480 1.037 30 40 EDEB CCS(=O)(=O)[C@@H](CO)/C(=N/O)c1ccc(Br)cc1 96524671 QIFLROJBTQCIPW-GYXQTMOZSA-N 336.207 1.423 30 40 EDEB C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1 575425361 YIELJJAOMWDCIC-CQSZACIVSA-N 329.443 1.441 30 40 EDEB CCN(C)c1ccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1F 69973281 VGHVLAAGWKONQI-UHFFFAOYSA-N 345.378 1.163 30 40 EDEB C=CCNC(=O)Cn1c(-n2nc(C)cc2C)nc(CCC)cc1=O 5254815 PWDYKEDMEJMNJU-UHFFFAOYSA-N 329.404 1.301 30 40 EDEB CC(=O)/C(=C/N1C(=O)CC(=O)NC1=S)C(=O)Nc1ccccc1C 18118025 YRUVFDWHPGWNMS-FLIBITNWSA-N 345.380 1.040 30 40 EDEB N#CC1(C(=O)N2C[C@H]3O[C@H](C[C@@H]3C(=O)NCC3CC3)C2)CCCC1 1565555056 POISCAXYBLCBQM-QLFBSQMISA-N 331.416 1.212 30 40 EDEB C=CCN(CC(=O)c1c(N)n(CCC)c(=O)[nH]c1=O)C1CCCC1 53316650 LPXNTNMJWWIMSC-UHFFFAOYSA-N 334.420 1.142 30 40 EDEB CS(=O)(=O)c1ccc(F)c(NCC(=O)NC2(C#N)CCCC2)c1 26789668 CBEXXJSISSSSSM-UHFFFAOYSA-N 339.392 1.594 30 40 EDEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 4899039 LPJPMBCXUQMPIR-GFCCVEGCSA-N 325.372 1.162 30 40 EDEB CS(=O)(=O)/N=C(\O)c1csc(-c2ccc3c(c2)OCCO3)n1 67001065 NOPBFGGENTUXGO-UHFFFAOYSA-N 340.382 1.846 30 40 EDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(c2ncccn2)CC1 8112637 HUUGXEBHPODUHX-CQSZACIVSA-N 337.383 1.464 30 40 EDEB CCNC(=S)N/N=C/c1cccc(/C=N/NC(=S)NCC)c1 18180569 YWSASXGWDDDDCG-BEQMOXJMSA-N 336.490 1.322 30 40 EDEB Cn1cc(CN2CCN(CCOc3ccccc3C#N)CC2)cn1 69924970 KFOFABHOYJWJRJ-UHFFFAOYSA-N 325.416 1.488 30 40 EDEB C=CCNC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38832481 FADKFOLQQBWOJR-CYBMUJFWSA-N 344.820 1.559 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCOC[C@@H]2[C@@H]2CCC[C@H]2O)c1 583616363 IZBZWTOIGYJZGA-ARFHVFGLSA-N 336.413 1.109 30 40 EDEB Cc1nc(C#N)c(N2CCN(C(=O)CN3C[C@@H](C)C[C@@H](C)C3)CC2)o1 31582772 VHQIWVOWSHTKGS-OKILXGFUSA-N 345.447 1.481 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1 371662 RZOUZNIPKDLWHQ-INIZCTEOSA-N 348.374 1.442 30 40 EDEB COc1ccc([C@@H]2[C@H](C)[C@@]3(N)NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 102686549 WACMRRYCGGTTAP-RZQRQKDHSA-N 349.394 1.393 30 40 EDEB C[C@@H](Nc1ncnc2c1cnn2CCC#N)C(=O)N1CCCCC1 97200348 FXSMUSHHVNBURW-GFCCVEGCSA-N 327.392 1.553 30 40 EDEB CN(/N=C/c1ccc(C(F)(F)F)cc1)c1cc(=O)n(C)c(=O)[nH]1 4703199 PHKKSPPQMAZEAW-QGMBQPNBSA-N 326.278 1.563 30 40 EDEB CC(C)[C@@H](C(=O)N1CCN(c2ccc(C#N)cn2)CC1)n1cncn1 71821441 WQRCNWNKBKCUON-INIZCTEOSA-N 339.403 1.091 30 40 EDEB C/N=C(/NCc1ccnc(C)n1)N1CCN(c2ccccn2)CC1 73478746 RZFQZSRBNICEDG-UHFFFAOYSA-N 325.420 1.078 30 40 EDEB N#CC1(CS(=O)(=O)N2CCN(CC3CC3)CC2)CCCCC1 95942010 IXLRYBYFGSUYER-UHFFFAOYSA-N 325.478 1.818 30 40 EDEB Cc1ccc(/C(O)=N/S(C)(=O)=O)cc1I 76607297 NCKZKMXSQXLZRS-UHFFFAOYSA-N 339.154 1.864 30 40 EDEB C[C@@H](Cc1ccncc1)/N=C(/O)N1CCC2(CC1)N=C(O)N(C)C2=O 329344078 BNSJSTUEEFFDRA-LBPRGKRZSA-N 345.403 1.147 30 40 EDEB N#Cc1ccc(C(F)(F)F)nc1N1CC[C@@](O)(Cn2ccnn2)C1 585788807 MLSXQSVFGAKVDB-ZDUSSCGKSA-N 338.293 1.205 30 40 EDEB O=C(O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 254408234 OIMPMNXEOHWMBG-GVAFMPQTSA-N 340.335 1.291 30 40 EDEB Cc1cc(C#N)nc(N2CCN(Cc3nccn3C(F)F)CC2)n1 587519837 LPBHYKOXLNTWFI-UHFFFAOYSA-N 333.346 1.571 30 40 EDEB COCCCCNS(=O)(=O)c1ccc(C#N)cc1NCCCO 1614451762 VRLPCYFQQGFRPL-UHFFFAOYSA-N 341.433 1.057 30 40 EDEB COCCNC(=S)N/N=C/c1c(F)c(F)c(F)c(F)c1F 5294967 FVSSZDKMJNAARO-JJPRUIFNSA-N 327.278 1.827 30 40 EDEB Cc1c(/N=N/c2ccccc2C(=O)O)c(O)n(CCO)c(=O)c1C#N 13758125 NPHSBVYFJMZVIG-VHEBQXMUSA-N 342.311 1.840 30 40 EDEB C/C(CC(O)(C(F)(F)Cl)C(F)(F)Cl)=N\NC(N)=S 16958523 OOEPYHPMFVSMOJ-CRKCGEKBSA-N 330.134 1.980 30 40 EDEB C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@@H]23 3947623 FCEVNJIUIMLVML-JUJGQFIESA-N 333.384 1.113 30 40 EDEB biogenic N#Cc1nccnc1N1CCN(c2ncnc3c2ncn3C2CC2)CC1 1888899346 ZPLHPKPZNXOMGA-UHFFFAOYSA-N 347.386 1.149 30 40 EDEB N#Cc1ccc(N2C[C@H]3CCN(C(=O)c4ncccc4F)[C@H]3C2)nc1 1889122690 QWOITYZEJQISSY-HIFRSBDPSA-N 337.358 1.838 30 40 EDEB C=CCN1/C(=N\C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 101224892 YRDMQMYZBWPXRE-MMEFHMBZSA-N 342.486 1.850 30 40 EDEB C[C@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccccn1 42347276 OUWYLVJLFQABHC-ZDUSSCGKSA-N 343.408 1.745 30 40 EDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 101306595 HMZSVFPDKHORKE-BREGNPSQSA-N 349.437 1.197 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 101300667 KQELMFSUKFZQQF-ZZDFFKCPSA-N 328.390 1.447 30 40 EDEB CCCNC(=O)CN1CCC(NCc2cc(C#N)n(C)c2C)CC1 57994892 SHDODXZGIZYXTA-UHFFFAOYSA-N 331.464 1.285 30 40 EDEB O=S(=O)(N=C1NCN(C2CCCCC2)CN1)c1ccc(F)cc1 22607954 YSRCTWUTJKCGGR-UHFFFAOYSA-N 340.424 1.613 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)cc(C)c1 5488571 PHJHCUYAXUGQGA-PJHBIWMESA-N 338.454 1.925 30 40 EDEB N#Cc1ccc(CN2CCN3C(=O)N(c4ccccc4)C(=O)[C@H]3C2)o1 97084990 UKZSBIIPLQYTLI-MRXNPFEDSA-N 336.351 1.804 30 40 EDEB CN(C)c1nccc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)n1 352370347 ZUYYJBBJSJBAOW-UHFFFAOYSA-N 349.442 1.625 30 40 EDEB CC(C)(C)OC(=O)N[C@]1(C=O)C[C@H]1S(=O)(=O)c1ccccc1 217982446 CIBIAWZNALKHBL-DOMZBBRYSA-N 325.386 1.695 30 40 EDEB Cn1cccc(C(=O)NCC#CCN2CCc3ccccc3C2)c1=O 75164976 CWQUFIXVMXPZFJ-UHFFFAOYSA-N 335.407 1.177 30 40 EDEB CCOC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)CC 242548831 LVNJWAGQZVLMSW-BZUAXINKSA-N 337.397 1.862 30 40 EDEB CCC[C@H](C#N)NC(=O)[C@H](O)C1CCN(C(=O)OC(C)(C)C)CC1 1615586623 QBDJUGUYLMQRTI-ZIAGYGMSSA-N 339.436 1.803 30 40 EDEB CCn1c(=O)c(/C=N/CCN2CCOCC2)c(O)c2ccccc21 19418358 UCMUECCPIZFNBB-CPNJWEJPSA-N 329.400 1.478 30 40 EDEB Cc1nccn1-c1cccc(N2CCN(c3nccnc3C#N)CC2)n1 2298063532 JVDSPLOKTWTCJK-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB N#Cc1ccccc1NC(=O)[C@@H]1COCC(=O)N1Cc1ccccc1 75164234 FGTVSIPVRRBGGJ-KRWDZBQOSA-N 335.363 1.924 30 40 EDEB COC(=O)C1=C(C(C)=O)[C@H](c2ccccc2OC)N2NN=NC2=N1 3634035 WYMPDOIJPJWNDR-ZDUSSCGKSA-N 329.316 1.309 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2csnn2)CC1 56953685 VHAJIKZYPNFBDA-UHFFFAOYSA-N 330.373 1.238 30 40 EDEB N#Cc1ccc(OCC(=O)Nc2ccnn2C[C@@H]2CCOC2)cc1 58016284 FTEBWZLTTOFXAP-AWEZNQCLSA-N 326.356 1.809 30 40 EDEB COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCC1 2375646 BSIXIZNMAXQWTG-ZDUSSCGKSA-N 339.399 1.600 30 40 EDEB OCC#CCSc1nnnn1-c1ccc(Br)cc1 8715426 RPIRCJZAVSVVEZ-UHFFFAOYSA-N 325.191 1.513 30 40 EDEB C[C@H]1CN(CCC(=O)Nc2sccc2C#N)CCN1C[C@@H](C)O 75129281 MDIMZPSAXPVZBJ-QWHCGFSZSA-N 336.461 1.335 30 40 EDEB CCOc1ccc([C@@H]2[C@]3(C#N)C(N)=N[C@@]4(OC[C@H](C)O4)[C@]23C#N)cc1 55246598 VNKUUOCXADILGN-NQTWQHAWSA-N 338.367 1.662 30 40 EDEB CC1=CC(=O)/C(=C\Nc2ccc3c(c2)CCN3S(C)(=O)=O)C(=O)O1 1547200939 OZVSYEQWDIKHLZ-UKTHLTGXSA-N 348.380 1.334 30 40 EDEB C=CCNS(=O)(=O)c1ccc(N[C@@H](C)COC)c(C(=O)O)c1 217570537 ILJUQDVOOKXFQL-JTQLQIEISA-N 328.390 1.296 30 40 EDEB CCCN1CCCN(CCS(=O)(=O)c2cccc(C#N)c2)CC1 95436516 IHLSHNYWIVHRGN-UHFFFAOYSA-N 335.473 1.750 30 40 EDEB O=C(C(F)F)N1C[C@H](NC(=O)C(F)(F)F)CC[C@@H]1C(F)(F)F 585086091 VJLRIJYWTFGIRA-RFZPGFLSSA-N 342.186 1.852 30 40 EDEB N#CCc1ccc(OC[C@H](O)CN2CCC[C@@H]2Cn2cncn2)cc1 69629452 OZBBZYXSDQGPLF-IAGOWNOFSA-N 341.415 1.248 30 40 EDEB N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCCS2)c(NCCO)c1 1615050884 IDEQLVCGTONIFP-LBPRGKRZSA-N 341.458 1.136 30 40 EDEB CCn1ccnc1CN1CCN(c2nnc(C)c(C)c2C#N)CC1 69327723 MSUOQEJHCPTCQP-UHFFFAOYSA-N 325.420 1.504 30 40 EDEB CC(=O)N1CCN(C/C(N)=N/OCCCOc2ccccc2C)CC1 70039265 DUTRUTJZDRUEQR-UHFFFAOYSA-N 348.447 1.217 30 40 EDEB CCCCCC(=O)[C@H](C)[C@@]1(C(=O)OC)N=C(S)NC(=O)[C@H]1C#N 5782402 ZLKVEZCMPBTERN-FEUHOPSXSA-N 339.417 1.239 30 40 EDEB CC(C)(C)C(=O)N1CCC[C@H](C(=O)[C@@H](C#N)C(=O)N2CCCC2)C1 100827977 UHYSDXLRYQKICY-UONOGXRCSA-N 333.432 1.602 30 40 EDEB CN(C)C(=O)CNC(=O)c1cccc(OCc2ccccc2C#N)c1 55129380 HWFGEPUCWJMPME-UHFFFAOYSA-N 337.379 1.955 30 40 EDEB C=CCNC(=O)NC(=O)COC(=O)c1ccccc1C(F)(F)F 3347819 VDOUJIQJFHGPEP-UHFFFAOYSA-N 330.262 1.874 30 40 EDEB CN(CC(=O)N1CCCCC1)S(=O)(=O)Cc1ccccc1C#N 13012097 TWXQDCJNBJTNPW-UHFFFAOYSA-N 335.429 1.332 30 40 EDEB Cc1nn(C[C@H](O)CN(C)Cc2ccccc2)c(=O)c(C#N)c1C 65591210 AVEVMRIPYWYCSS-MRXNPFEDSA-N 326.400 1.225 30 40 EDEB NC(=O)COc1ccc(CC/N=C(/N)NCCc2cccs2)cc1 72272445 MWNQILXVBCXWPY-UHFFFAOYSA-N 346.456 1.302 30 40 EDEB C#CCN1CCC(C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)CC1 67732763 MCPLJGYOJMXMPP-AWEZNQCLSA-N 337.489 1.148 30 40 EDEB COc1ccccc1[C@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1cnn(C)c1 71855176 DBMGFYIHXMODJV-OLZOCXBDSA-N 335.385 1.878 30 40 EDEB COc1cc(C#N)ccc1OCC(=O)N1CCN2CCCC[C@@H]2C1 71839908 UKTZRXWWJCSZNI-OAHLLOKOSA-N 329.400 1.642 30 40 EDEB C#CCNC(=O)N1CCC[C@H](CNS(=O)(=O)c2ccc(C)cc2)C1 69776900 OJXPITBBNWFNFE-OAHLLOKOSA-N 349.456 1.328 30 40 EDEB C#CCN(Cc1ccc(C)cc1)C(=O)c1cc(S(N)(=O)=O)c(C)o1 88654527 OTKWBBLRLBGPFB-UHFFFAOYSA-N 346.408 1.819 30 40 EDEB CC(C)(C)n1cc(C#N)cc1NC(=O)NC1CCN(C(N)=O)CC1 75127855 SZVHCSMTTCTGCC-UHFFFAOYSA-N 332.408 1.779 30 40 EDEB C[C@@](C#N)(NC(=O)COC(=O)c1ccccc1NCCO)C1CC1 9162798 RWOQXDXDHRENHR-KRWDZBQOSA-N 331.372 1.056 30 40 EDEB C[C@H](OC[C@@H]1CCCO1)C(=O)N1CC(Nc2cccc(C#N)c2)C1 585128482 CDFUWHGPQQPKQA-GUYCJALGSA-N 329.400 1.765 30 40 EDEB C=CCOc1ccccc1C(=O)NCCN1CCC2(C1)OCCO2 585130765 BIKXGDQVQDQICK-UHFFFAOYSA-N 332.400 1.430 30 40 EDEB COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2F)S1 5156967 CNNYUSOVGRUENJ-LLVKDONJSA-N 343.355 1.527 30 40 EDEB C=CCNC(=O)CN1CCN(c2ccc(Br)cn2)CC1 30200005 ZFNAHDYRPITXNF-UHFFFAOYSA-N 339.237 1.268 30 40 EDEB CC(=O)N1CCc2c(sc(NC(=O)c3nn(C)cc3C)c2C#N)C1 38488108 RBVHKFZUUIUQEU-UHFFFAOYSA-N 343.412 1.819 30 40 EDEB N#Cc1ccc(NC[C@@H]([C@H]2CCOC2)N2CCOCC2)c([N+](=O)[O-])c1 24204351 MJNIWJYRYCAAQH-YOEHRIQHSA-N 346.387 1.616 30 40 EDEB N#Cc1ccc(F)c(CN2CCN(C(=O)N3CCOCC3)CC2)c1 24252045 GKSZHXCRHIAAAC-UHFFFAOYSA-N 332.379 1.267 30 40 EDEB COc1ccc(-n2nc(C(=O)[C@@H]3CO3)c(C(F)(F)F)cc2=O)cn1 1403673 RVGCIZNKQXMVSU-VIFPVBQESA-N 341.245 1.236 30 40 EDEB N#Cc1ccc(N2CCN(CCC(=O)N3CCOCC3)CC2)c(F)c1 58328596 ALLCVPAIOZWIOG-UHFFFAOYSA-N 346.406 1.068 30 40 EDEB CCC[C@H](C)NC(=O)CN1CCN(c2oc(C3CC3)nc2C#N)CC1 36394218 FRLIZHVYCOUGNG-ZDUSSCGKSA-N 345.447 1.850 30 40 EDEB N#Cc1ccc(NC(=O)COCC(=O)NCc2ccc(F)cc2)cc1 4699608 WYWNRKLUCNCJJN-UHFFFAOYSA-N 341.342 1.969 30 40 EDEB C=C(C)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 16207714 DGEOGHLXRCGWDN-UHFFFAOYSA-N 339.413 1.749 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CC2)CC1 7953026 POGMJTYAASGVKD-UHFFFAOYSA-N 333.413 1.238 30 40 EDEB C#CCNC(=O)CN(Cc1cccc(OC)c1)C1CCC(O)CC1 69010523 AVDIUHTURVETAD-UHFFFAOYSA-N 330.428 1.550 30 40 EDEB C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(C)CC3)c2C#N)C1 19902581 XDICEIQXYNXUBD-GFCCVEGCSA-N 332.473 1.930 30 40 EDEB O=C(/C=C\C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO 31262370 QRPSQQUYPMFERG-XGICHPGQSA-N 342.376 1.901 30 40 EDEB Cc1nc(C#N)c(C#N)n1CCN(Cc1ccccc1)S(C)(=O)=O 188191549 JYQZVWDGGJOPAG-UHFFFAOYSA-N 343.412 1.397 30 40 EDEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@@H]4CONC4=O)[C@H]3C[C@@H]12 35361881 IFKMDEXLRALQAE-OXAFQIDNSA-N 334.416 1.320 30 40 EDEB biogenic CC(=O)N[C@H]1CC[C@H](C(F)(F)F)N(C(=O)c2ccc(C#N)cn2)C1 565613431 PDZUVIVNVZYJRM-WCQYABFASA-N 340.305 1.625 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 222259288 HORONSSAEYOHFJ-RGQDODGJSA-N 341.323 1.832 30 40 EDEB COCCOCCCNC(=O)CCc1c(C)nn(CCC#N)c1C 47631605 GQZUZJGIOPHZQY-UHFFFAOYSA-N 336.436 1.516 30 40 EDEB N#Cc1cccc(C(=O)N2CCc3ncc(Cn4cccn4)n3CC2)c1 96196962 QTRQERBNCCCPBZ-UHFFFAOYSA-N 346.394 1.698 30 40 EDEB COC(=O)CCN1CCC(NC(=O)CNc2ccc(C#N)cc2)CC1 585128261 XHOIKVAECQIIIN-UHFFFAOYSA-N 344.415 1.114 30 40 EDEB NS(=O)(=O)c1ccc(N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 35571777 MBZVTKCXMVVUQS-OVCLIPMQSA-N 336.329 1.394 30 40 EDEB Cc1cnc(C(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)cn1 1776000862 NKOIWSPRDKRBCU-HNNXBMFYSA-N 337.383 1.983 30 40 EDEB C[C@@H]1CC(=O)C2=C(C1)[C@@H]1O[C@@H]1[C@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@H]1O 253388161 KALVKBCVJGXOKE-GPFIERFBSA-N 342.347 1.046 30 40 EDEB biogenic,in-vitro N#Cc1cc(N2CCN(c3ccnc(N4CCCC4)n3)CC2)ccn1 2086884420 PXOIAPJXKMXVQB-UHFFFAOYSA-N 335.415 1.670 30 40 EDEB CC(C)CC[C@]1(C)NC(=O)N(CC(=O)N[C@](C)(C#N)C2CC2)C1=O 40456719 DXVSEFBOXXMGCV-DLBZAZTESA-N 334.420 1.542 30 40 EDEB CS(=O)(=O)NC1CCN(C(=O)/C=C/c2cccc(C#N)c2)CC1 33000837 YMJDUHWYVWCZJS-AATRIKPKSA-N 333.413 1.112 30 40 EDEB Cc1cccc(C(=O)N[C@H](C)/C(O)=N/c2nc(SCCO)n[nH]2)c1 79111491 FJBIHBOXNQXTDD-SNVBAGLBSA-N 349.416 1.604 30 40 EDEB N#Cc1cccnc1NCCNC(=O)C(=O)Nc1ccc2c(c1)CCC2 42057802 IBWSXJMIZCQCTC-UHFFFAOYSA-N 349.394 1.609 30 40 EDEB N#Cc1cccc(CN2CCN(S(=O)(=O)c3cccnc3)CC2)c1 29818769 FPNGJNRMVWNGPM-UHFFFAOYSA-N 342.424 1.460 30 40 EDEB CC1CCC2(CC1)NC(=O)N(CC(=O)NC1(C#N)CCCCC1)C2=O 4954444 LPAQZFSWEQURCC-UHFFFAOYSA-N 346.431 1.830 30 40 EDEB O=C(C#Cc1ccccc1)N(CC(=O)N1CCCC1)C[C@@H]1CCCO1 95430398 AZNDLMFGFWLQRY-SFHVURJKSA-N 340.423 1.668 30 40 EDEB N#Cc1cnc(N2CCC([C@@H](O)C(=O)NC3CC3)CC2)c(Cl)c1 548673733 XVPXXCKMMFGWBK-CQSZACIVSA-N 334.807 1.463 30 40 EDEB COc1ncccc1C(=O)N1CCCN(c2ccc(C#N)cn2)CC1 1057222311 LRAIVHVGVPUURU-UHFFFAOYSA-N 337.383 1.709 30 40 EDEB C[C@H]1CN(C(=O)c2ccc(CN=C(N(C)C)N(C)C)cc2)C[C@@H](C)O1 225547523 ONMZHEXZPMYVPX-GASCZTMLSA-N 346.475 1.915 30 40 EDEB C=CCN1CCC(NC(=O)N[C@H]2CCO[C@@H]2c2cnn(C)c2)CC1 190175450 FYWRKWVHUXHJQW-JKSUJKDBSA-N 333.436 1.200 30 40 EDEB C=C(C)C[C@H](C)C(=O)N1CCN(C[C@H]2CCCS2(=O)=O)CC1 585128558 FKUJGAVPIUODOM-LSDHHAIUSA-N 328.478 1.310 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H](C)N1CCN(C)CC1 71867473 IUNWUWWPLJYZAL-GJZGRUSLSA-N 330.432 1.078 30 40 EDEB Cc1noc(C)c1CCC(=O)N(C)C1CN(c2nccnc2C#N)C1 1776009217 XQSBJLXNROOQES-UHFFFAOYSA-N 340.387 1.233 30 40 EDEB CCS(=O)(=O)CCN/C(=N\[C@H](C)[C@@H]1CCCO1)NCC(C)C 73314906 CQQKVEMAYJOQOG-KGLIPLIRSA-N 333.498 1.180 30 40 EDEB C[C@@H](CN1CCOCC1)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 40528175 JAIJKDFECXTMDZ-NSHDSACASA-N 343.836 1.211 30 40 EDEB N#Cc1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 2635249 SZVGXGBJDNCHEL-UHFFFAOYSA-N 331.353 1.223 30 40 EDEB C[C@@](C#N)(NC(=O)CN1CCNC(=O)[C@@H]1c1cccs1)C1CC1 72799895 XUTZFJGGEOVDBI-HOCLYGCPSA-N 332.429 1.029 30 40 EDEB CN(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 25097271 VHYGEMFKXUZLST-UHFFFAOYSA-N 343.408 1.495 30 40 EDEB COc1ccc(/C=N/Nc2nc(OC)nc(N3CCOCC3)n2)cc1 4535028 CZBRPTFCFNRNJP-GZTJUZNOSA-N 344.375 1.171 30 40 EDEB C=CCN(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1cccs1 14252699 NEHVRLAXJITJCY-UHFFFAOYSA-N 341.414 1.860 30 40 EDEB N#Cc1ccc(N2CCC(NC(=O)N3CCC[C@@H](O)C3)CC2)nc1 67470257 JMBWCHGSKNZNIQ-OAHLLOKOSA-N 329.404 1.088 30 40 EDEB C=CCNC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1 409207507 VOXUJPIFXPYHIY-LBPRGKRZSA-N 326.418 1.444 30 40 EDEB C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@@]3(O)[C@@H]1C5 35395175 UZHSEJADLWPNLE-JEDBISTDSA-N 327.380 1.301 30 40 EDEB Cn1cc(S(=O)(=O)/N=C(\O)c2sccc2OC(F)F)cn1 78556490 NOEFWTOMGUIOJA-UHFFFAOYSA-N 337.329 1.777 30 40 EDEB N#Cc1cccc(N[C@@H]2CO[C@]3(CCN(S(=O)(=O)C4CC4)C3)C2)n1 96047705 HPRCLJZAEXJTAS-XJKSGUPXSA-N 348.428 1.091 30 40 EDEB CCc1nnsc1C(=O)N1CCCN(c2ncccc2C#N)CC1 55741085 XNSRTTHIRDSMOK-UHFFFAOYSA-N 342.428 1.720 30 40 EDEB C=CCN1C(=O)[C@@]2(NC(N)=Nc3nc4ccccc4n32)c2ccccc21 58180316 JVCUSUNSXFFVIN-LJQANCHMSA-N 344.378 1.819 30 40 EDEB CS(=O)(=O)Nc1ccccc1CNC(=O)c1cccc(C#N)c1 32930709 YZHBWJSBTYITPJ-UHFFFAOYSA-N 329.381 1.860 30 40 EDEB CCOCCC/N=C(/NCCCOC)NCCOc1cccnc1 78971286 WYJYEKILJHQPLJ-UHFFFAOYSA-N 338.452 1.459 30 40 EDEB CN(C)c1ccc2c(CC(=O)ON3C(=O)CCC3=O)cc(=O)oc2c1 2565921 ZNVIONHAFVXWEA-UHFFFAOYSA-N 344.323 1.009 30 40 EDEB C[C@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccncc1 42348094 UTLNRGJYECUVEP-ZDUSSCGKSA-N 343.408 1.745 30 40 EDEB Cc1nn(CCC#N)c(C)c1CCC(=O)NC[C@H](C)N1CCCC1 42506954 MGGYKLWHDHHKGL-AWEZNQCLSA-N 331.464 1.947 30 40 EDEB CN(C)c1ccc(/C=N\NC(=S)N[C@H]2CN3CCC2CC3)cc1 56683662 LSIKPZPOJVHLHG-GYXHFJGISA-N 331.489 1.645 30 40 EDEB C#CCN(Cc1ccc(F)cc1)C(=O)CCc1c(C)[nH]c(=O)[nH]c1=O 58186033 XXVDYHHOFXLJIN-UHFFFAOYSA-N 343.358 1.105 30 40 EDEB C=CCNC(=O)CN1CCN(C(=O)C(C)(C)c2ccccc2C)CC1 58789277 QXRFPUZEZPVQLB-UHFFFAOYSA-N 343.471 1.719 30 40 EDEB CCc1nc(S(=O)(=O)N(C)[C@]2(C#N)CCOC2)cn1CC1CC1 596044280 RXEZGRPZLZUBTA-HNNXBMFYSA-N 338.433 1.159 30 40 EDEB C=CCNC(=O)NC(=O)CN(C)[C@H](Cc1ccccc1)C(=O)OCC 69570259 UCPBTNSQNPKJNT-OAHLLOKOSA-N 347.415 1.104 30 40 EDEB CCOC(=O)C/C(N)=N\Nc1cc(Br)ccc1[N+](=O)[O-] 16682247 MNECHZLZVCMPLW-UHFFFAOYSA-N 345.153 1.995 30 40 EDEB N#CC1(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)CCCC1 5184191 SAYILCGLKUAHIO-UHFFFAOYSA-N 340.339 1.032 30 40 EDEB Cc1nc(N2CCCC2)cc(N2CCN(c3ccnc(C#N)c3)CC2)n1 2086884438 TXNXQMBBXYPODW-UHFFFAOYSA-N 349.442 1.979 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(Cc2nc(N)c3ccccc3n2)c1 31806945 KQDFOYFIVKUUFI-UHFFFAOYSA-N 335.323 1.080 30 40 EDEB C#CCN(Cc1ccco1)C(=O)c1ccnc(N2CCN(C)CC2)c1 78999411 BOTACQHPXCPLSB-UHFFFAOYSA-N 338.411 1.702 30 40 EDEB C#CC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2 4371198 JQICIHDXPAIITB-NTYQCNEESA-N 344.431 1.050 30 40 EDEB C=CCn1c(S[C@H]2CCOC2=O)nc2cc(C(=O)O)ccc2c1=O 6905020 CWWVDWZLTMIELZ-LBPRGKRZSA-N 346.364 1.688 30 40 EDEB N#CCNC(=O)CNc1ccc(Cl)cc1I 95414929 JMVUUBATRBNQHV-UHFFFAOYSA-N 349.559 1.996 30 40 EDEB N#C[C@@H]1COCCN1C(=O)c1ccc(Br)cc1[N+](=O)[O-] 96462550 HDIUSUGWGZQGRH-SECBINFHSA-N 340.133 1.722 30 40 EDEB C=CCN(Cc1nc(-c2ccccn2)no1)[C@@H]1CCS(=O)(=O)C1 71908271 UCYFZOCVYMPNEQ-GFCCVEGCSA-N 334.401 1.307 30 40 EDEB C/N=C(/NCc1ncnn1C)N1CCN(Cc2ccccc2C)CC1 95964716 SYEMGRMRRKCILH-UHFFFAOYSA-N 341.463 1.017 30 40 EDEB CN1CCN(C2CCN(CCOc3cccc(C#N)c3)CC2)C1=O 75131552 UITNYYDARWVHHT-UHFFFAOYSA-N 328.416 1.769 30 40 EDEB C=CCOc1ccc(NC(=O)C(=O)NC[C@@H]2CCCN2CC)cc1 408709120 OSDDZLUUUARLTN-HNNXBMFYSA-N 331.416 1.790 30 40 EDEB CO[C@H](C)CS(=O)(=O)Nc1c(C)c(C#N)nn1-c1ccccc1 585128529 DVLHLEOOXOGSIT-LLVKDONJSA-N 334.401 1.829 30 40 EDEB C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O 257539628 SEEGHKWOBVVBTQ-IGDULWGNSA-N 330.380 1.912 30 40 EDEB CCO/C(O)=C(/[N+]#N)C(=O)NS(=O)(=O)Nc1ccc(F)cc1 136680607 HFVWTEJEHXYTOB-UHFFFAOYSA-O 331.305 1.215 30 40 EDEB N#Cc1cc(CN2CCC(N3CCC[C@@H]3C(N)=O)CC2)ccc1F 97032376 HSNYXGKAUQNIAV-QGZVFWFLSA-N 330.407 1.611 30 40 EDEB CC/C=C(\C)[C@H](O)[C@H](C)C(=O)NCC(=O)/C(C)=C/[C@H](C)C(=O)O 1772591386 AQFDZTJTXSTJTC-NPFVZFOVSA-N 325.405 1.692 30 40 EDEB CCCOc1cn(-c2ccccc2)nc1C(=O)[C@@H](C#N)C(=O)NC 100819242 DULWMRBUHWUSAY-CYBMUJFWSA-N 326.356 1.730 30 40 EDEB CCCN1C(=O)/C(=N\OCC(=O)NCC(F)(F)F)c2ccccc21 2646720 CGFNIQQKLHPTRC-MOSHPQCFSA-N 343.305 1.842 30 40 EDEB N#Cc1c(Cl)nsc1N1CCN(C(=O)[C@H]2CCCO2)CC1 68658417 WOGNOJXKPQYUTA-SNVBAGLBSA-N 326.809 1.496 30 40 EDEB C[C@@H](C#N)S(=O)(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 95454492 RJPVDCXOQOVJAF-SWLSCSKDSA-N 341.408 1.030 30 40 EDEB CS(=O)(=O)N(CCOc1ccc(CC#N)cc1)Cc1ccccn1 89484415 LHRGZQRUSUIEQP-UHFFFAOYSA-N 345.424 1.988 30 40 EDEB C[C@]1([C@H]2CCCN(CCOc3cccc(C#N)c3)C2)NC(=O)NC1=O 76059197 NLFWJSSTLXPCSE-KBXCAEBGSA-N 342.399 1.247 30 40 EDEB CNC(=O)[C@H]1CCCN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)C1 76063245 HLWSQNKBKCWTGS-NSHDSACASA-N 339.355 1.977 30 40 EDEB N#Cc1c[nH]ccc1=NC[C@@H]1CC(=O)N(C2CC2)[C@H]1c1cccnc1 563048499 KDIRIXZJCPBQNO-LIRRHRJNSA-N 333.395 1.934 30 40 EDEB N#Cc1cccc(CN2CC[C@@]3(CC(C(=O)NCC4CC4)=NO3)C2)c1 96225479 NZUWLMJEGBAFOZ-LJQANCHMSA-N 338.411 1.805 30 40 EDEB N#Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1N 582976378 XAJCIEFFSRYRIH-UHFFFAOYSA-N 333.399 1.734 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@H]2CCC[C@@H]21 56193706 HIVIAMLWERIWGH-HOTGVXAUSA-N 329.400 1.576 30 40 EDEB Cc1noc(C)c1S(=O)(=O)N1CCN(c2cc(C#N)ccn2)CC1 24442575 PCQZXPAISLKEFW-UHFFFAOYSA-N 347.400 1.069 30 40 EDEB COc1cc(-c2nc3ncnn3c(N)c2C#N)cc(OC)c1OC 20086141 BXZSCZVFSVQZHE-UHFFFAOYSA-N 326.316 1.271 30 40 EDEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C)CC4)[C@H]3[C@@H]3O[C@@]132 20113970 UVBXCDUMHJEYSC-GFSDCARUSA-N 348.487 1.759 30 40 EDEB biogenic C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(C3CC3)n[nH]2)cc1 58158127 SJVQZVSYEPKNNF-UHFFFAOYSA-N 344.396 1.451 30 40 EDEB NC(=S)N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1 6241555 SGMIYSZTPUEVIP-MHWRWJLKSA-N 335.410 1.621 30 40 EDEB CON(C)C(=O)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1 65609910 RNWCSFPKTMHIQQ-UHFFFAOYSA-N 345.380 1.992 30 40 EDEB C[C@@H](Nc1cccc(NC(=O)CO)c1)C(=O)NC1(C#N)CCCCC1 66582650 MDJVRMKPFBIGCT-CYBMUJFWSA-N 344.415 1.760 30 40 EDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccncc1 408707462 BLRCTNNEZOIJKS-UHFFFAOYSA-N 338.367 1.252 30 40 EDEB C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)c1cnc(C)cn1)C2 96077078 FWCKUMHQJIOHMQ-SFHVURJKSA-N 328.416 1.958 30 40 EDEB O=C(C(F)F)N1C[C@H](NC(=O)C(F)(F)F)CC[C@H]1C(F)(F)F 585086092 VJLRIJYWTFGIRA-UHNVWZDZSA-N 342.186 1.852 30 40 EDEB CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)COC[C@@H]1CCCO1 78680718 NIDWZYCSCNDVMN-SFHVURJKSA-N 345.443 1.644 30 40 EDEB CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 118906329 PYIDGJJWBIBVIA-WKULXVSPSA-N 348.480 1.724 30 40 EDEB COc1cc(/C=N/N2CCN(C)CC2)cc(Br)c1O 21486746 QYEBJPINBJTCOM-OQLLNIDSSA-N 328.210 1.745 30 40 EDEB CCOc1ccnc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1 34053761 HCNHVEJGIURHNK-UHFFFAOYSA-N 337.383 1.709 30 40 EDEB CN1CCN(CCNC(=O)c2ccc(C#N)cn2)[C@@H](c2ccccc2)C1 108076337 UYPNCMOAESJCLQ-LJQANCHMSA-N 349.438 1.672 30 40 EDEB CCn1c(=O)n(CC#N)c(=O)c2c3c(cnc21)C(=O)CC(C)(C)C3 22610628 NJKNBTZALRSTGU-UHFFFAOYSA-N 326.356 1.257 30 40 EDEB N#Cc1cccnc1NC[C@H]1CCN(CC(=O)NCc2ccco2)C1 65516167 NYSQGPNINOPACK-CQSZACIVSA-N 339.399 1.596 30 40 EDEB N#Cc1c2n(c(=O)n(CC(=O)c3ccc(Cl)cc3)c1=O)CCC2 7862304 PFXVNITWPUWMJH-UHFFFAOYSA-N 329.743 1.364 30 40 EDEB Cc1nc(C(=O)N[C@H]2CC(=O)N(Cc3ccccc3)C2)ccc1C#N 71847728 KTTOSHVQUXGQFX-INIZCTEOSA-N 334.379 1.793 30 40 EDEB N#Cc1ccc(CNC(=O)NC[C@@H]2CC(=O)N(C3CC3)C2)c(F)c1 97058190 DFKMLZQRWKLCNC-LBPRGKRZSA-N 330.363 1.507 30 40 EDEB Cc1nnc(CN(C)[C@@H]2CCN(Cc3ccc(C#N)cc3F)C2)n1C 89736031 LTIYENYLPSKKDM-MRXNPFEDSA-N 342.422 1.841 30 40 EDEB C[C@]1([C@H]2CCCN(Cc3ccc(F)cc3C#N)C2)NC(=O)NC1=O 76059365 BYAFBUBIZOKKOG-SUMWQHHRSA-N 330.363 1.507 30 40 EDEB N/C(=N/CCC(=O)N1CCCC1)N1CCN(c2ccc(F)cc2)CC1 97212321 RMTJCUIQUAETJY-UHFFFAOYSA-N 347.438 1.275 30 40 EDEB CN(C(=O)c1cnc2ccccc2n1)C1CN(c2nccnc2C#N)C1 1775974129 WUUVUQSGCOSSPU-UHFFFAOYSA-N 345.366 1.252 30 40 EDEB NC(=S)N/N=C/c1coc2ccc(Br)cc2c1=O 13687796 BJZUIHCGSKFWLR-LNKIKWGQSA-N 326.175 1.723 30 40 EDEB COC(=O)Cc1cc(O)nc(/N=C(\N)Nc2ccc(Cl)cc2)n1 20064253 FKEVJUYHTAPAAS-UHFFFAOYSA-N 335.751 1.609 30 40 EDEB N#C[C@@H](C(=O)O)C1([C@@H](C#N)C(=O)O)CCN(Cc2ccccc2)CC1 1705558 CRWVASSZTJUDNX-GJZGRUSLSA-N 341.367 1.718 30 40 EDEB COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)c(OC)c1OC 10382086 KOVCPLLBKRQRBR-UHFFFAOYSA-N 345.380 1.913 30 40 EDEB C=CCN1CC2=C(C1=O)[C@H](c1ccc(OC)c(OC)c1)NC(=O)N2 8132281 JGPWHWINMVCHMI-HNNXBMFYSA-N 329.356 1.340 30 40 EDEB COc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)ccc1OCC#N 3355276 OWHOSFWLMWMNKZ-NJELEJDNSA-N 341.319 1.826 30 40 EDEB COc1ccc([C@@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])cc1 100254679 IBUPEPKKIMRERW-DGCLKSJQSA-N 346.343 1.495 30 40 EDEB CCc1nc2n(n1)C[C@@H](NCC(=O)Nc1sccc1C#N)CC2 69808292 SOAUYZFOPMBKIO-NSHDSACASA-N 330.417 1.317 30 40 EDEB N#Cc1cccc(N2C[C@]3(CCN(C(=O)c4ccnnc4)C3)CC2=O)c1 96238892 MEAJQKMYHWKJMU-LJQANCHMSA-N 347.378 1.617 30 40 EDEB C[C@H]1CCN(S(=O)(=O)CCOC2(C#N)CCOCC2)C[C@H]1C 1616032716 WLMVLYVLGOUZGN-UONOGXRCSA-N 330.450 1.383 30 40 EDEB C=CCNC(=O)[C@@H](C)NCc1nnc2n1CCC[C@H]2C(F)(F)F 89478614 BCMPPOQGFNBJTQ-NXEZZACHSA-N 331.342 1.498 30 40 EDEB C=CCNC(=O)C(=O)NC[C@@H](c1cccc2ccccc12)N(C)C 10333476 YKGZEOKCYCRVIV-KRWDZBQOSA-N 325.412 1.861 30 40 EDEB CSc1ccc([C@@H]2[C@]3(C#N)C(N)=N[C@@]4(OC[C@H](C)O4)[C@]23C#N)cc1 36044180 ZZJGVOXXUJAQLL-PHJVOLQISA-N 340.408 1.986 30 40 EDEB CCOC(=O)c1ccccc1NC(=O)C[C@@H]1S/C(=N\C)N(C)C1=O 100622753 DWOQEDLNZSBFHQ-ICDILTBESA-N 349.412 1.752 30 40 EDEB N#CCCNC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1 9180115 ZGSZRYOIOWKNQO-UHFFFAOYSA-N 338.363 1.496 30 40 EDEB C[C@@](C#N)(NC(=O)CN1CCN(CCc2ccccc2)CC1)C1CC1 27576604 LDKMLSYXHRSMRB-FQEVSTJZSA-N 340.471 1.655 30 40 EDEB CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N)C(=O)[C@@]12C 100367801 SPBCRTZCVHEBTB-DBEXCURXSA-N 343.335 1.527 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(c2cnccn2)CC1 11543623 HEGOLMIFYGJVJA-AWEZNQCLSA-N 337.383 1.464 30 40 EDEB N#CCc1ccc(OC[C@@H](O)CN2CCC[C@H]2Cn2cccn2)cc1 69659157 QNVIXDKFMAOMJN-ROUUACIJSA-N 340.427 1.853 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N(CCO)CCc1ccccc1 89830610 GHFNDBJCQWVGDG-UHFFFAOYSA-N 330.409 1.784 30 40 EDEB CCOC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)CC 218142397 LVNJWAGQZVLMSW-OWCLPIDISA-N 337.397 1.862 30 40 EDEB C/N=C(\NCc1ccccc1OC(F)(F)F)NCc1ncnn1C 95407072 BXBYNTFONMXYFF-UHFFFAOYSA-N 342.325 1.579 30 40 EDEB COCCN1CC[C@]2(CN(C(=O)c3ccc(C#N)cc3)C[C@H]2C)C1=O 96070298 LMLAUHTWVJAETI-AUUYWEPGSA-N 341.411 1.515 30 40 EDEB N#Cc1cn(CCN=c2nc(C3CCCCC3)[nH]s2)c(=O)nc1O 585132805 WSOYFWKXWTYYMU-UHFFFAOYSA-N 346.416 1.254 30 40 EDEB COC(=O)[C@H]1CC12CCN(C[C@H](O)COc1ccccc1C#N)CC2 599297372 XPKNAFGNBVNDAG-JKSUJKDBSA-N 344.411 1.573 30 40 EDEB C[C@H](OC(=O)CN1CCCCCC1=O)C(=O)Nc1ccc(C#N)cc1 5539923 ACXJDAWVGLYORE-ZDUSSCGKSA-N 343.383 1.831 30 40 EDEB C=CCNC(=O)NC(=O)CN1CCCN(Cc2ccccc2C)CC1 30153848 IITSMGUBMXORTA-UHFFFAOYSA-N 344.459 1.515 30 40 EDEB N#Cc1ccsc1NC(=O)CN1CCN(c2ccccn2)CC1 20534405 GHCHQARBGJOQFS-UHFFFAOYSA-N 327.413 1.775 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 101314307 KXAFSTSSWMNRIG-UCYUTRIASA-N 342.417 1.443 30 40 EDEB COc1ccc(-n2nc(C(=O)[C@H]3CO3)c(C(F)(F)F)cc2=O)cn1 1403672 RVGCIZNKQXMVSU-SECBINFHSA-N 341.245 1.236 30 40 EDEB CN1/C(=N/C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 13570431 HRDPHEXGKWOWPS-UBQVSUSGSA-N 338.454 1.346 30 40 EDEB CNC(=O)/C(C#N)=N\Nc1[nH]cnc1C(=O)Nc1cccc(C)c1 5885407 XOINVDBBSLAKON-NHDPSOOVSA-N 325.332 1.008 30 40 EDEB C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 4911551 UDRZKJMPHGEFEG-UHFFFAOYSA-N 345.790 1.723 30 40 EDEB N#Cc1ccc(S(=O)(=O)NC[C@H](O)c2ccsc2)c(F)c1 95939417 LOSXEAXZCZQFOG-LBPRGKRZSA-N 326.374 1.771 30 40 EDEB N#Cc1c(CCCCCNc2nnnn2-c2ccccc2)n[nH]c1N 32853428 WGEQTLBXMGUEEZ-UHFFFAOYSA-N 337.391 1.664 30 40 EDEB CC(C)(C)CC(=O)NC[C@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@@H]1O 77263918 FXDHAWCCPNTQOB-NUJGCVRESA-N 345.443 1.329 30 40 EDEB biogenic,in-vitro N#Cc1ccc(O[C@@H]2CCN(S(=O)(=O)[C@@H]3C[C@@H]4CC[C@H]3C4)C2)nc1 333149712 KLVRPDQUWBRVLG-SLBVQIDZSA-N 347.440 1.925 30 40 EDEB Cc1ccoc1C(=O)N1CCN(C(=O)c2occc2C)[C@H](C#N)C1 585125176 JEELNZCBIVNLMZ-CYBMUJFWSA-N 327.340 1.980 30 40 EDEB CNC(=O)C[C@@]1(O)CCCN(Cc2ccccc2C(C)(C)C#N)C1 591648308 UDZSHRRASNWIKG-IBGZPJMESA-N 329.444 1.951 30 40 EDEB C=CCNC(=O)Nc1ccc(NC(=O)[C@H]2CSCN2C(C)=O)cc1 72280666 AWTMGJQCJAZVQI-CQSZACIVSA-N 348.428 1.854 30 40 EDEB COc1cc(C(=O)N=C2C[C@H](C)N(Cc3ccccc3)N2)ncn1 1548449101 FGJKEZUQCXHQLY-LBPRGKRZSA-N 325.372 1.823 30 40 EDEB COc1cccc(-n2cnnc2SCC(=O)N(C)CCC#N)c1 5895328 DVZXOYNIHHCIDK-UHFFFAOYSA-N 331.401 1.740 30 40 EDEB N#Cc1ccc(CCC(=O)N[C@H]2CCN(C3CCOCC3)C2)cc1 1565522728 YILTVWGQWKUKBT-KRWDZBQOSA-N 327.428 1.860 30 40 EDEB Cc1cc(C(=O)N2CCN(c3nnc(C)c(C)c3C#N)CC2)on1 52451097 IDINCZUUEVNNNP-UHFFFAOYSA-N 326.360 1.224 30 40 EDEB NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1F 59488762 CGCIWXPOCAEJQI-LZYBPNLTSA-N 338.320 1.827 30 40 EDEB CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1c1cccc(C#N)c1 28924719 VDYKAJBZYOIIPF-SFHVURJKSA-N 334.379 1.895 30 40 EDEB C#CC(CC)(CC)NC(=O)COC(=O)c1ccc(OCC(N)=O)cc1 12891167 IFUCVSYFGJQGMP-UHFFFAOYSA-N 346.383 1.016 30 40 EDEB C=CCNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38832482 FADKFOLQQBWOJR-ZDUSSCGKSA-N 344.820 1.559 30 40 EDEB COc1ccc(Cn2cncc2/C=N/NC(N)=S)cc1[N+](=O)[O-] 13739423 QIFBSIFRIRGWLB-OMCISZLKSA-N 334.361 1.015 30 40 EDEB COCCN(CCC#N)S(=O)(=O)c1ccc([N+](=O)[O-])cc1C 65591309 PSBRVFRLFYPSNS-UHFFFAOYSA-N 327.362 1.454 30 40 EDEB CC(C)C(=O)N1CCC[C@@H](C(=O)OCCNc2ncccc2C#N)C1 65551429 VLELWBMUBWADDW-OAHLLOKOSA-N 344.415 1.803 30 40 EDEB CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1cccc(C#N)c1)C2 306126276 DRHBQSRHHZQDMF-HNNXBMFYSA-N 348.424 1.224 30 40 EDEB CN1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]21 306141519 VYYHGACCAGSUML-QRVBRYPASA-N 338.455 1.589 30 40 EDEB COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cccn3C)c(O)nc12 16995007 QAEXAJAFPYNIBA-GIJQJNRQSA-N 337.339 1.813 30 40 EDEB CC(C)c1cc(N(C)CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)[nH]n1 91622700 QWQKUWULCYQYMQ-MRXNPFEDSA-N 346.479 1.662 30 40 EDEB C=CCNC(=O)[C@H](C)N1CCN(CCN(C)Cc2ccccc2)CC1 69516946 NKXPZIXTTSCCBH-SFHVURJKSA-N 344.503 1.427 30 40 EDEB O=C1CCCC2=C1[C@H](c1coc3ccccc3c1=O)n1nnnc1N2 18195974 XWALAJMFVACQNQ-HNNXBMFYSA-N 335.323 1.802 30 40 EDEB N#Cc1cc(N2CCC[C@H](O)C2)cc(N2CCC[C@H](O)C2)c1[N+](=O)[O-] 71913842 WHOAYUNKVDPIHU-GJZGRUSLSA-N 346.387 1.389 30 40 EDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1 83927528 IJHSGSXNAKKJPN-QGTPRVQTSA-N 343.427 1.383 30 40 EDEB CCCC(=O)NC/C(O)=N/S(=O)(=O)c1ccccc1C(=O)OC 78556435 RZRZTQLIYDANSW-UHFFFAOYSA-N 342.373 1.035 30 40 EDEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2C)c1 32501606 NYWDGACJOVQYSB-PUSDIMDNSA-N 338.454 1.264 30 40 EDEB CS[C@H](C)/C(O)=N/S(=O)(=O)c1ccc(CNC(N)=O)cc1 78411390 MKHOYUQWMSOOSA-MRVPVSSYSA-N 331.419 1.252 30 40 EDEB COc1ccc(C(=O)C2=C3SCCN3C(=O)[C@H]2CC(=O)O)cc1 95920188 KYSFWRXKSYMGTQ-NSHDSACASA-N 333.365 1.769 30 40 EDEB Cc1ccc([C@H]2CN(S(=O)(=O)N(C)[C@@H](C)CC#N)CCO2)o1 252549001 QOTSLQLVILTRPI-SMDDNHRTSA-N 327.406 1.440 30 40 EDEB CCOC(=O)/C(C#N)=N/Nc1c(C)n(C)n(-c2ccccc2)c1=O 1465421 XULZTSNFDLCGFC-QGOAFFKASA-N 327.344 1.339 30 40 EDEB C=CCNC(=O)[C@@H]1C=CCN1S(=O)(=O)c1ccc(Cl)cc1 12141863 UNWLCQFJCFVMHG-ZDUSSCGKSA-N 326.805 1.571 30 40 EDEB CCc1ccc(-n2nc(C(=O)[C@H](C#N)C(=O)NC)c3c2CCC3)cc1 101017709 YXNJKGPCTINLFT-HNNXBMFYSA-N 336.395 1.992 30 40 EDEB Cc1[nH]c(=O)nc(SCC(=O)N[C@@H](C)c2cccs2)c1C#N 32776407 LWTLSZLKQFXXOU-VIFPVBQESA-N 334.426 1.981 30 40 EDEB COc1ccccc1-c1nc(C#N)c(N2CCC(C(N)=O)CC2)o1 538029 PHZMLRPCLYFJLD-UHFFFAOYSA-N 326.356 1.924 30 40 EDEB C[N+]1(C[C@@H]2CN(/N=C\c3ccc([N+](=O)[O-])o3)C(=O)O2)CCCCC1 6519738 YTIZWEPUEYDIFT-LWLPBDFMSA-N 337.356 1.973 30 40 EDEB CCC[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(N)NC2=O 100553646 ULEFGRQKGOPQAF-RRIFGTCXSA-N 333.395 1.919 30 40 EDEB CCS(=O)(=O)CC/C(N)=N/OCCOc1c(C)cccc1C 72284465 NOZNUZFAAJXNTA-UHFFFAOYSA-N 328.434 1.796 30 40 EDEB C[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)NC(=O)NC1CCCC1 15706788 SBNMXIBAYCJXCP-LLVKDONJSA-N 329.356 1.872 30 40 EDEB CC(C)[C@H](C#N)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 95947061 MIEFWRRSQBVYJX-INIZCTEOSA-N 332.429 1.413 30 40 EDEB CC(=O)N(Cc1ncc(C)o1)[C@H]1CCN(C[C@H](C#N)CCC#N)C1 89702318 CSUFRXAXFSMBBQ-HOTGVXAUSA-N 329.404 1.849 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1N1[C@H]2C[C@H]3[C@H]([C@@H]2O)[C@@H]2C[C@H]3[C@@H](O)[C@H]21 521398487 JUTRVNZZXNDLJV-SVONNRBZSA-N 327.340 1.031 30 40 EDEB C#CCCN1CCN(S(=O)(=O)c2cc(F)cc([N+](=O)[O-])c2)CC1 96449218 JMRFLYYPJGVNQB-UHFFFAOYSA-N 341.364 1.064 30 40 EDEB Oc1ccc(Br)cc1C=NNc1nc2c(O)ncnc2[nH]1 254459141 YOOYBLXCWSUITM-UHFFFAOYSA-N 349.148 1.973 30 40 EDEB N#Cc1nc(NCCS(=O)(=O)NCC2CCC2)ccc1Cl 79017025 OFAPXSNQUUSCMV-UHFFFAOYSA-N 328.825 1.738 30 40 EDEB COC1=C(Br)C(=O)C(OC)=C(Br)C1=O 1593825 SICUQMNNOGDZJM-UHFFFAOYSA-N 325.940 1.644 30 40 EDEB N#Cc1cccc(NC(=O)CN2C(=O)NC(C3CC3)(C3CC3)C2=O)c1 58250138 ZFLSRQHNNIKVJG-UHFFFAOYSA-N 338.367 1.607 30 40 EDEB C=CCn1c(S[C@@H](C)C(=O)OC)nnc1[C@@H]1CCS(=O)(=O)C1 48324683 NCTOXPIVQJHDCT-VHSXEESVSA-N 345.446 1.020 30 40 EDEB N#Cc1ncn(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)n1 14144489 FMXGBLYDZFYJBN-UHFFFAOYSA-N 338.371 1.027 30 40 EDEB N#Cc1ccc(NC(=O)N2CCN(C(=O)Cc3ccccn3)CC2)cc1 65607742 KZWFZDIYQKQSGN-UHFFFAOYSA-N 349.394 1.872 30 40 EDEB N#Cc1ccc(CS(=O)(=O)NC(=O)COCC(F)(F)F)cc1 69567702 GCXVNQCMFGUCCP-UHFFFAOYSA-N 336.291 1.083 30 40 EDEB C#CCN(Cc1ccc([N+](=O)[O-])cc1Cl)[C@H]1CCS(=O)(=O)C1 96501250 QNXAEJRMONWOAB-ZDUSSCGKSA-N 342.804 1.871 30 40 EDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCc2nnc(N)cc2C1 84008268 MRCZVEOTQXAXFK-UHFFFAOYSA-N 348.366 1.821 30 40 EDEB CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1cccc(F)c1 218356742 JMMWVSUJJWNVMQ-KCQAQPDRSA-N 325.361 1.799 30 40 EDEB CN1CCN=C1[C@@H]1CCCN(CC(=O)NC2(C#N)CCCCC2)C1 1616031165 KWSMQZWPGGXLEN-OAHLLOKOSA-N 331.464 1.385 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)[C@@H]1C[C@H]31 169303989 VKYNYPBNPCWUIW-XNVVPVCPSA-N 327.296 1.575 30 40 EDEB C=CCN1CCOC[C@]2(C1)CN(C(=O)c1ccc(C)nc1)CCO2 2055815385 DOELMOKQGCOHAG-SFHVURJKSA-N 331.416 1.119 30 40 EDEB CC(=O)c1cc(C#N)c(S[C@H](C)C(=O)N2CCNC2=O)nc1C 9883566 SAGDSIULTVDKGX-SNVBAGLBSA-N 332.385 1.497 30 40 EDEB Cc1cc(C)n2nc(CCCNC(=O)N3CCCC3)c(C#N)c2n1 44971477 AEEMGXIMVAWWBI-UHFFFAOYSA-N 326.404 1.956 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2ccc([N+](=O)[O-])cc2Cl)c1=O 97082315 OLTNSACZYKHNJL-UHFFFAOYSA-N 334.719 1.511 30 40 EDEB CO/N=C\Cc1oc(=O)c(NC(=O)c2ccccc2)cc1C(=O)OC 5526410 GFRDWOIHSRGSFD-NVMNQCDNSA-N 344.323 1.853 30 40 EDEB C#CCN1CCN(C(=O)C[C@H](NC(C)=O)c2ccc(F)cc2F)CC1 96423724 ZDCULLUDHPLMNC-KRWDZBQOSA-N 349.381 1.310 30 40 EDEB C[C@@]1(NC(=O)CSCc2ccc(C#N)cc2)CCS(=O)(=O)C1 46805119 BKAFTPHDJHVIQZ-OAHLLOKOSA-N 338.454 1.485 30 40 EDEB CN(CCC#N)C(=O)[C@@H](Cc1cccnc1)NC(=O)c1ccccc1 96406024 XWEYHANKXAFOMG-QGZVFWFLSA-N 336.395 1.795 30 40 EDEB CCOC(=O)c1n[nH]c([C@H](C)NC(=O)CNc2ccc(C#N)cc2)n1 585126696 GGKZVTGMOXDUNR-JTQLQIEISA-N 342.359 1.142 30 40 EDEB C#CCN1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1 585145975 QTKUHTCDSUFLFH-UHFFFAOYSA-N 334.803 1.892 30 40 EDEB COCc1cc(C(=O)N2CC[C@@H](Nc3nc(C)cc(C#N)n3)C2)no1 1056792691 ARIQWOOGGUXDFU-LLVKDONJSA-N 342.359 1.118 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CO)[C@@H]1c1ccc(Br)cc1 77907 JJTRGFOLAWKGQU-LLVKDONJSA-N 326.146 1.683 30 40 EDEB CC(=O)N1CCN([C@@H]2CN(Cc3cccc(C#N)c3)C[C@H]2C)CC1 107058264 KUIYCKLSAFGIFE-DNVCBOLYSA-N 326.444 1.543 30 40 EDEB CN1[C@H]2CC[C@H]1CC(=NOS(=O)(=O)C[C@]13CC[C@H](CC1=O)C3)C2 104232397 ABASWODLBVMVPH-AOLWHUPESA-N 340.445 1.705 30 40 EDEB CC12CN3CCN(CC(C3)/C1=N/NC(=S)Nc1ccccc1)C2 100694195 WMSAQMOPGLKGES-CYVLTUHYSA-N 329.473 1.596 30 40 EDEB CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1 106361243 MQPYKMPMFZXFNB-SEVWKBAHSA-N 325.368 1.877 30 40 EDEB N#CCNC(=O)c1cc(I)cc([N+](=O)[O-])c1 96487438 SYOAYPNZLHHSEC-UHFFFAOYSA-N 331.069 1.453 30 40 EDEB CC(C)c1nnc2n1CCN(CC(=O)Nc1sccc1C#N)C2 71871962 UOTMPIKRRYKWBJ-UHFFFAOYSA-N 330.417 1.789 30 40 EDEB Cn1ccnc1[C@H]1CCN(C[C@H](O)COc2ccccc2C#N)C1 528430093 VZJWNTDSKKHYBF-HOTGVXAUSA-N 326.400 1.521 30 40 EDEB Cn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C 5248513 ZDPDNRDHIMEWQS-FRKPEAEDSA-N 332.751 1.060 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NCC[C@@H](O)c1ccsc1 217541065 HXJSJKIQAZKCMD-CQSZACIVSA-N 329.381 1.798 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1ccc(I)c(F)c1 100830507 LKZIUDQUWKZKBA-SSDOTTSWSA-N 346.099 1.499 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)CCc1ccccn1 52818174 LXVIJFLQWIXHCC-UHFFFAOYSA-N 338.411 1.892 30 40 EDEB Cn1c(=O)n(CCS(=O)(=O)c2ccc(C#N)cc2)c2ccccc21 78999151 BCRSRMOOGVFTOH-UHFFFAOYSA-N 341.392 1.686 30 40 EDEB Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc(C#N)c2)nc1 65538007 YDLXUSYSZKEERG-UHFFFAOYSA-N 344.396 1.521 30 40 EDEB C=C(C)/C=N/NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1 4879964 HHWRINRMAYOGJV-NTEUORMPSA-N 326.447 1.785 30 40 EDEB CCOC(=O)Nc1cccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c1 21970170 KAUYAMDZOCQVPP-UHFFFAOYSA-N 344.327 1.316 30 40 EDEB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)COc2ccccc2C#N)C1 6996925 BOAHDOCVDINMSX-ZIAGYGMSSA-N 330.384 1.985 30 40 EDEB N#Cc1ccc(N2CCC(C(=O)NCCCN3CCCC3)CC2)cn1 96455768 QNJXIRUMVFTJOL-UHFFFAOYSA-N 341.459 1.772 30 40 EDEB Cc1oc(NC(=O)CN2CCC[C@@H]2Cn2cncn2)c(C#N)c1C 69597760 NNLPLKBPTMRXOV-CYBMUJFWSA-N 328.376 1.463 30 40 EDEB N#CCOc1ccc(CC(=O)N2CCC[C@H](n3cncn3)C2)cc1 72277497 ANSFJKLVPXLCTJ-HNNXBMFYSA-N 325.372 1.587 30 40 EDEB N#Cc1ccc(-n2ccc(NC(=O)N3CC[C@H](O)C3)n2)c(Cl)c1 360383329 PEWKKBAXQQUHDV-NSHDSACASA-N 331.763 1.996 30 40 EDEB CCOC(=O)C1CCN(C(=O)COc2ccc(C#N)cc2OC)CC1 5629850 ARYWVINGBUKNKB-UHFFFAOYSA-N 346.383 1.747 30 40 EDEB Cc1ccc(=O)n(CC2CN(c3nc4c(cc3C#N)CCCC4)C2)n1 585603256 MNOWPRLUCNZSIM-UHFFFAOYSA-N 335.411 1.834 30 40 EDEB COc1ccc(-c2nnc(Cn3nc(C)c(C)c(C#N)c3=O)o2)cc1 21839194 MTYKZQZODDRSNX-UHFFFAOYSA-N 337.339 1.839 30 40 EDEB Cc1ccc(S(=O)(=O)/N=C(\O)[C@H]2CC(=O)N(C3CC3)C2)s1 79731178 SUTGGMOATNGUSH-VIFPVBQESA-N 328.415 1.713 30 40 EDEB CCOC(=O)C1=C(C)N/C(=N\[N+](=O)[O-])N[C@H]1c1ccc2c(c1)OCO2 107689468 RTBOYRRKZQYJDZ-ZDUSSCGKSA-N 348.315 1.034 30 40 EDEB CCOC(=O)C(=N\Nc1ccc(C)cc1C)/C(C)=N/NC(N)=S 104125059 HCUAELPTSAHIDO-NJKWAXQJSA-N 335.433 1.844 30 40 EDEB CC[C@]1(C)NC(=O)N(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)C1=O 9502266 ANIFHTMXNFGYKB-QFYYESIMSA-N 330.344 1.077 30 40 EDEB C=C1C[C@]23C[C@@H]4[C@H]5[C@]67CC(=O)C[C@@]5(C)CN4[C@@H]6[C@@H]2[C@H](O)[C@H]1C(=O)[C@@H]37 100393236 QVLOTMSROKOJAF-SSIKSEAYSA-N 325.408 1.180 30 40 EDEB biogenic,in-vitro NC(=O)COc1cccc(/C(O)=N/S(=O)(=O)c2cccs2)c1 48448993 JXCLAWMBNXQHPY-UHFFFAOYSA-N 340.382 1.306 30 40 EDEB Cc1ccc(-c2cc(NN=C3C(=O)N(C)C(=O)N(C)C3=O)[nH]n2)cc1 85384924 SREKUIDGLQIWNA-UHFFFAOYSA-N 340.343 1.203 30 40 EDEB COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccncc2)C1=O 408528942 XXPQMTWVOBQNIL-GFCCVEGCSA-N 338.323 1.692 30 40 EDEB N#C[C@H](c1ccccc1)N1CCN(CCC(=O)N2CCOCC2)CC1 80904515 ZAUKIFKOHXFAFE-GOSISDBHSA-N 342.443 1.118 30 40 EDEB CCS(=O)(=O)CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1 601014372 VIBIIYACTQJDDR-UHFFFAOYSA-N 328.243 1.007 30 40 EDEB Cc1cn2c(n1)CC[C@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C2 84257836 XHZHMAZMYXOZON-LBPRGKRZSA-N 334.376 1.496 30 40 EDEB C=CCc1cc(C(=O)N2CCC(C(N)=O)CC2)cc(OC)c1OC 32197039 QKDTYZTXERRQDJ-UHFFFAOYSA-N 332.400 1.770 30 40 EDEB N/C(=N/C[C@@H](C(=O)N1CCOCC1)c1ccccc1)N1CCCCC1 97001389 LYEUXOXRNNLPAM-QGZVFWFLSA-N 344.459 1.430 30 40 EDEB N#CC1(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)CCCC1 58290506 QZKUATLDOXIXBB-UHFFFAOYSA-N 340.427 1.535 30 40 EDEB N#Cc1ccccc1OCC(=O)N(CCC(N)=O)c1ccc(F)cc1 12873164 CRHJFDAYXVOSEX-UHFFFAOYSA-N 341.342 1.985 30 40 EDEB CC/N=C(/NCCc1cccc(F)c1)NC[C@H](O)COCC1CC1 95397707 XEJPPIXENPHJCU-KRWDZBQOSA-N 337.439 1.711 30 40 EDEB C#CCNC(=O)COC(=O)c1csc(NCc2ccccc2)n1 7415564 YNVYCPMNULJAKA-UHFFFAOYSA-N 329.381 1.661 30 40 EDEB Cc1cccc(/C=c2\s/c(=C(\C#N)C(=O)C(C)(C)C)n(C)c2=O)c1 96851436 UPQQGNMFAKENAK-XYAOMVCZSA-N 340.448 1.874 30 40 EDEB COCCN/C(=N/c1ccc(OC)cc1)NCCCN1CCCC1 95962619 QQQQPHMXVBASND-UHFFFAOYSA-N 334.464 1.994 30 40 EDEB C#CCNC(=O)c1ccc(N[C@H](C)C(=O)N2CCc3ccccc32)nc1 75610929 BOYUUDBBIVUSFS-CQSZACIVSA-N 348.406 1.834 30 40 EDEB Cc1cc(O)nc(C(C)(C)NC(=O)CNc2ccc(C#N)cc2)n1 585126700 GNFYZNFHZJWHSG-UHFFFAOYSA-N 325.372 1.826 30 40 EDEB Cn1cnc2cncc(C(=O)N3CCN(c4ccccc4C#N)CC3)c21 585122018 KNGCTLCEMPRLNZ-UHFFFAOYSA-N 346.394 1.802 30 40 EDEB N#CC[C@@]1(O)CCN(C(=O)NCCc2ccn(-c3ccccc3)n2)C1 591942533 URESCUDFNFDCSD-GOSISDBHSA-N 339.399 1.475 30 40 EDEB C=C[C@@H](O)C(=O)N1CCc2c(Br)cnc(N(C)C)c2C1 1615613822 CMWZMBWOVXQDBF-GFCCVEGCSA-N 340.221 1.342 30 40 EDEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1ccc(F)cc1 100255104 BTIDZZARYVEUPE-ZYHUDNBSSA-N 334.307 1.626 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)c3cnc4ccccc4n3)CC2)c1 24759233 MTBFMGSSXMDIQT-UHFFFAOYSA-N 344.378 1.859 30 40 EDEB CN(C)C(=O)Cc1ccccc1NCC(=O)N[C@@](C)(C#N)C1CC1 58434540 ZCAFZGCCNKZHAL-SFHVURJKSA-N 328.416 1.538 30 40 EDEB C=C1C[C@]23C[C@]1(O)CC[C@@H]2[C@@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O 100006642 IXORZMNAPKEEDV-CNRMQPOESA-N 346.379 1.027 30 40 EDEB in-vitro CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 5370832 ACKGGHPNEUVLQI-FNZKRBGKSA-N 346.380 1.586 30 40 EDEB CCOc1cc(/C=N/n2c(S)nnc2CC)ccc1OCC(N)=O 408871346 XUXPGGMWQJSMOJ-CAOOACKPSA-N 349.416 1.274 30 40 EDEB C=CCNc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1C(=O)O 217630762 YWSNQXKMMWPFRW-LLVKDONJSA-N 340.401 1.440 30 40 EDEB N#Cc1ccc(Cn2c(=O)nc3n2C(=O)N(c2ccccc2)C3)cc1 40286088 MAODKYGGVAGHJA-UHFFFAOYSA-N 331.335 1.953 30 40 EDEB N#Cc1cccc(CN2C[C@H](NC(=O)C3CC3)[C@H]3OCCC[C@H]32)c1 96186865 KURDWBXVFOPKAG-RCCFBDPRSA-N 325.412 1.816 30 40 EDEB CN(c1ccc(C#N)cc1)S(=O)(=O)c1cnn(C2CCOCC2)c1 585129158 ZQHHKJFGFAQBQY-UHFFFAOYSA-N 346.412 1.931 30 40 EDEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](CN3CCCC3=O)C2)c1 575404645 CYNPZNJWHRIYAB-KRWDZBQOSA-N 349.394 1.574 30 40 EDEB N#CCC(=O)Nc1ccc(C(=O)NCCc2nnc3ccccn23)cc1 11915264 ALTLIBPNKJIVHG-UHFFFAOYSA-N 348.366 1.554 30 40 EDEB CCCC/C(NCCO)=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100164126 LTGQHKYQXQHWLB-YPDDLIOESA-N 325.405 1.370 30 40 EDEB CO/N=C/C(=C\Nc1ccc(S(=O)(=O)N(C)C)cc1)[N+](=O)[O-] 100377379 SOGNZKZUBXHNKJ-GBMJPCLJSA-N 328.350 1.099 30 40 EDEB N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccccc3O)S2)CC1 20494441 JCOXHHFMRVDABM-NTCAYCPXSA-N 342.424 1.894 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2cc(-c3ccc(F)cc3)no2)c1=O 32330798 ASIRYZYIUSAGBS-UHFFFAOYSA-N 340.314 1.744 30 40 EDEB CC(C)Oc1ccc(/C=N/n2nnnc2N)cc1CN1CCCC1 12401648 PYITVEMMFOQZJS-VCHYOVAHSA-N 329.408 1.521 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)NCc2nc(C)cs2)c1 29886304 FCNMWXWGBQKACR-UHFFFAOYSA-N 349.437 1.293 30 40 EDEB N#Cc1ccc(OCC(=O)N2CCN(Cc3ccco3)CC2)cc1 14136992 YNBYIAQYUANAFL-UHFFFAOYSA-N 325.368 1.874 30 40 EDEB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)O[C@H](C)C#N)c1 5801887 KCOFELOIWVRFPU-SNVBAGLBSA-N 328.365 1.925 30 40 EDEB C#CCCCC(=O)NC[C@H](Cc1ccc2c(c1)OCO2)C(=O)OC 521394046 QWARJPPSFJGIOQ-AWEZNQCLSA-N 331.368 1.667 30 40 EDEB CCO[C@H](C)/C(O)=N/S(=O)(=O)c1cncc(Br)c1 78442591 RQMXNYSGDJPOIS-SSDOTTSWSA-N 337.195 1.914 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)CC 252514564 CWEFJLVIPPLUMO-IIAWOOMASA-N 337.397 1.669 30 40 EDEB CC(C)CCNS(=O)(=O)c1ccc(C#N)cc1NCCCO 1615053424 SKYMWYJEDGCXJX-UHFFFAOYSA-N 325.434 1.677 30 40 EDEB C=CCn1c(O)nnc1SCc1nsc(C(=O)OCC)n1 1616035166 STGQLBFYOPQRNL-UHFFFAOYSA-N 327.391 1.490 30 40 EDEB COc1cc(/C=N/Nc2nnnn2-c2ccccc2)cc(OC)c1O 41107893 VTNSVPMHZKPEGZ-LICLKQGHSA-N 340.343 1.831 30 40 EDEB CSc1ccc([C@H]2[C@]3(C#N)C4(N=C(N)[C@@]23C#N)OCCO4)cc1 102977997 GHMAZSADYOAIQY-YUELXQCFSA-N 326.381 1.597 30 40 EDEB N#CC1(NC(=O)CN2CCN(c3nccs3)CC2)CCCCC1 44894383 NNUXNRGILYMYLY-UHFFFAOYSA-N 333.461 1.608 30 40 EDEB Cc1ccc(C#N)cc1NC(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1 58453618 UYMPFSTYCLIGHU-MRXNPFEDSA-N 342.399 1.722 30 40 EDEB C[C@@H]1Oc2ccccc2N(C/C(O)=N/c2nc3ncccn3n2)C1=O 48332615 WMZNANUKUNWJBR-JTQLQIEISA-N 338.327 1.526 30 40 EDEB Cc1ccc(NCC(=O)N[C@](C)(C#N)C(C)C)cc1-n1nnnc1C 65608905 XJQVICATCPNGQK-QGZVFWFLSA-N 341.419 1.746 30 40 EDEB CN(C(=O)CN1CCC[C@H]1Cn1cncn1)C1(C#N)CCCCC1 69619123 JOTYODJSPXSWSY-HNNXBMFYSA-N 330.436 1.427 30 40 EDEB C=CCOc1ccc(C(=O)N2CCN(CC(C)(C)O)CC2)cc1OC 69844308 GGJFDVKLVSWVEH-UHFFFAOYSA-N 348.443 1.789 30 40 EDEB CON(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(C)(C)C#N)cc1 89598303 JNXCLAGBFYGYLZ-NSHDSACASA-N 340.401 1.964 30 40 EDEB CCNC(=S)NCCNc1nc2cc3c(cc2cc1C#N)OCO3 35292128 DAGIJOBUFIWIOF-UHFFFAOYSA-N 343.412 1.731 30 40 EDEB Cc1ccc([C@@H](O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)o1 49026924 YVCUIECGEZIPEG-ZDUSSCGKSA-N 347.758 1.901 30 40 EDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc3[nH]cnc3c2)C1 225479883 JDPAFLFLFIXXMN-ZDUSSCGKSA-N 348.366 1.908 30 40 EDEB N#Cc1ccc(S(=O)(=O)NC[C@@H]2Cc3ccccc3CO2)cc1 225787158 AUBKKPVRUSCLNX-INIZCTEOSA-N 328.393 1.978 30 40 EDEB C=C(C)COCCNC(=O)Nc1cc(Br)cn(C)c1=O 96475039 OSNWJRGVTOWTDY-UHFFFAOYSA-N 344.209 1.862 30 40 EDEB Cc1nnc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)c(C#N)c1C 71904103 CHTRWEVQIWBCKL-LLVKDONJSA-N 327.310 1.612 30 40 EDEB N#Cc1ccc(CN2CCN(C(=O)Nc3nncs3)CC2)cc1 43137016 YPAZECUONHLCMZ-UHFFFAOYSA-N 328.401 1.759 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(CC#Cc2ccc(Cl)cc2)c1=O 79061927 MSPIJFGKHQUGSF-UHFFFAOYSA-N 325.755 1.922 30 40 EDEB C=CCN1CC[C@]2(CN(C(=O)Cc3ccc(C#N)cc3)C[C@H]2C)C1=O 1614934370 MHPBULDVFFNDGX-FOIQADDNSA-N 337.423 1.984 30 40 EDEB C=CCN1CCO[C@@H]2CN(C(=O)Cn3cc(Cl)cn3)CC[C@H]2C1 1565548439 BZSXNRAXBSRTMA-DZGCQCFKSA-N 338.839 1.272 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NCC[C@H](O)c1cccs1 77115294 YNBGKBMHAHTXEA-ZDUSSCGKSA-N 329.381 1.798 30 40 EDEB C#Cc1cccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1 50531422 UZOXEBUNLXYRRI-UHFFFAOYSA-N 341.392 1.659 30 40 EDEB N#Cc1cn(Cc2ccc(OC[C@@H]3CCCO3)cc2)c(=O)nc1O 58297505 LBUBVOSYKQJNSS-HNNXBMFYSA-N 327.340 1.427 30 40 EDEB C=CCN(C)S(=O)(=O)c1ccc(NC(=O)NCCOC)cc1 48548667 NMHBBSRZISHRSP-UHFFFAOYSA-N 327.406 1.261 30 40 EDEB C#CCN1CCC[C@H]1C(=O)NCCNC(=O)c1ccccc1Cl 65535727 HLPSUROMFIOGJG-HNNXBMFYSA-N 333.819 1.284 30 40 EDEB C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@H]2c2ccccc2)C1=O 65553661 JCFHTXSUJPWJMO-AWEZNQCLSA-N 341.367 1.327 30 40 EDEB CN(CCC#N)C(=O)COC(=O)c1cncc(Br)c1 6916540 IBWPTFGKQICGJT-UHFFFAOYSA-N 326.150 1.373 30 40 EDEB COC[C@@](C)(C#N)NC(=O)c1cn(-c2cccc(Cl)c2F)nn1 96494065 ZSVWIYVOKHVOIF-CQSZACIVSA-N 337.742 1.718 30 40 EDEB CC/N=C(/NCCOc1ccc(F)cc1F)NCc1ncnn1C 95964642 LSQGRQKBCYECIJ-UHFFFAOYSA-N 338.362 1.227 30 40 EDEB C=C(Br)CNC(=O)c1cc(N2CCNC2=O)ccc1F 95960628 REXXZZWNDLABMN-UHFFFAOYSA-N 342.168 1.994 30 40 EDEB CC/N=C(\NCc1ccccc1COC)NC[C@@H](C)N1CCOCC1 95948141 XTIKFUQJOSFLBZ-MRXNPFEDSA-N 348.491 1.609 30 40 EDEB N#Cc1cc(N2CCN(C(=O)[C@H]3CCCO3)CC2)nc2ccccc12 96412839 MMLAOXZMWPUCEM-QGZVFWFLSA-N 336.395 1.934 30 40 EDEB N#Cc1ccc(C(=O)NC[C@H]2Cn3nnc(-c4ccoc4)c3CO2)cc1 96199208 IIECQLRVTHSBNN-HNNXBMFYSA-N 349.350 1.739 30 40 EDEB C[C@@]12CNC[C@](C)(CN(c3cc(C#N)c(C#N)cc3[N+](=O)[O-])C1)C2=O 100150253 CWWVXSZFUUSIGV-IAGOWNOFSA-N 339.355 1.343 30 40 EDEB N#Cc1ccc(S(=O)(=O)Nc2cnn(C[C@@H]3CCCO3)c2)cc1 40135030 IEDUTQXSIIRDNO-AWEZNQCLSA-N 332.385 1.735 30 40 EDEB Cc1cc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c(C)n1C 31456857 ZTCMGFGSEYCGNZ-UHFFFAOYSA-N 326.356 1.055 30 40 EDEB N#Cc1c(F)cccc1S(=O)(=O)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1 72301972 PONBLOROSVSBCJ-JGGQBBKZSA-N 349.431 1.802 30 40 EDEB C#CCN(C(=O)/C=C/c1cccc(OC)c1)[C@@H]1CCS(=O)(=O)C1 44979943 OSBWUZQVLLIOSB-MVGZEHJDSA-N 333.409 1.357 30 40 EDEB COCCN(CCC#N)S(=O)(=O)c1ccc(NC(C)=O)cc1 69416849 QRJPYMOMIVVHQI-UHFFFAOYSA-N 325.390 1.196 30 40 EDEB C#CCN1CCC(c2nc(CC(=O)NCc3ccccc3)no2)CC1 69739073 LBPVZOYLZLJDEI-UHFFFAOYSA-N 338.411 1.741 30 40 EDEB CC(=O)c1cccc(NC(=O)[C@@H](C)O/N=C(/N)[C@H](C)n2ccnc2)c1 72286200 KFUVYNUVFNXEKW-WCQYABFASA-N 343.387 1.963 30 40 EDEB CN(C)[C@@H](C/N=C(\N)N1CCOCC1)c1cccc(C(F)(F)F)c1 183891408 AZBKVIJVFZZOAU-AWEZNQCLSA-N 344.381 1.955 30 40 EDEB C=CCN1C(=O)/C(=C/c2cc(OC)c3c(c2)OCO3)C(=O)NC1=S 226020281 TYXNHQLWFIWCGW-BJMVGYQFSA-N 346.364 1.237 30 40 EDEB COC[C@@H](C)N/C(N)=N/C[C@H](c1ccccc1OC)N1CCCC1 71847206 JVBPHCWONDSTKE-GDBMZVCRSA-N 334.464 1.771 30 40 EDEB C/C(=N/NC(=S)N1CCN(c2cnccn2)CC1)c1ccccn1 5551614 BIJUKLAAOQBKAA-MOSHPQCFSA-N 341.444 1.292 30 40 EDEB C[C@]12CC[C@H]3C(=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C)[C@@]1(O)CCC2=O 257504184 OMQCWEJQYPUGJG-FGCLVQHUSA-N 334.412 1.144 30 40 EDEB biogenic,in-vitro CC(C)CC[C@]1(C)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O 4954717 SAKKGVAVZWVPEL-INIZCTEOSA-N 334.420 1.686 30 40 EDEB C=CCc1ccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)c(OC)c1 21333978 MKTKWOJMUHMMTJ-ZDUSSCGKSA-N 339.413 1.106 30 40 EDEB N#Cc1cccc(OCc2ccoc2C(=O)NCCc2nc[nH]n2)c1 78879402 LOBAEPJVRROMPI-UHFFFAOYSA-N 337.339 1.821 30 40 EDEB O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@@H]1CCS(=O)(=O)C1 42622086 FXAUWXFGFICGFF-OAHLLOKOSA-N 340.404 1.855 30 40 EDEB C=CCNC(=O)NC(=O)COc1nc(-c2ccccc2Cl)no1 58305316 SFONOCZHDSYSRE-UHFFFAOYSA-N 336.735 1.781 30 40 EDEB COc1ccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cn1 15658665 XUSGJNKJZSOBHQ-UHFFFAOYSA-N 326.356 1.838 30 40 EDEB Cc1nn(-c2ccccc2)c(C)c1/C=N/NC1=c2ccccc2=NC1=O 8490523 PZKVYNUTUWBDHS-CIAFOILYSA-N 343.390 1.381 30 40 EDEB C[C@H]1CN(c2cc(C#N)c([N+](=O)[O-])c(N3CCO[C@H](C)C3)c2)CCO1 72289795 LMHGKOUKZUBFEL-QWHCGFSZSA-N 346.387 1.917 30 40 EDEB Cn1c(N[C@H]2C[C@H]2c2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O 72293896 FEDJWOPSDJAPCH-AAEUAGOBSA-N 330.775 1.577 30 40 EDEB C[C@@H](c1ccc(C#N)cc1)N1CCC(N2CCS(=O)(=O)CC2)CC1 97147522 LSJHDACYFVTWJP-HNNXBMFYSA-N 347.484 1.814 30 40 EDEB C=CCN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1 67284466 HFBAJYCNKJSMKE-UHFFFAOYSA-N 330.367 1.631 30 40 EDEB N#Cc1ccccc1NC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1 70816137 UGNCIYHPSQKWAR-UHFFFAOYSA-N 349.346 1.998 30 40 EDEB C=C(C)C(=O)O[C@@H]1C/C(CO)=C\[C@H](O)C/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]21 33918156 PFYGZFNFCAIMPK-BHMLGPKYSA-N 348.395 1.592 30 40 EDEB N#Cc1ccc(Cl)c(C(=O)N2CCC3(CC2)NC(=O)NC3=O)c1 585946930 DXFZHHSBFRQWLU-UHFFFAOYSA-N 332.747 1.026 30 40 EDEB C#CCNC(=O)c1cc(OC)c(OC)cc1I 69513722 DIFRGUQLFSCRKT-UHFFFAOYSA-N 345.136 1.671 30 40 EDEB C=CCNS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1 13585651 KZLGTQAQYKWAGD-UHFFFAOYSA-N 326.399 1.189 30 40 EDEB CCCCC1=C(O)/C(=N\C(CO)(CO)CO)c2ccccc2C1=O 16940598 BRMOMTPMXUQVGJ-CYVLTUHYSA-N 333.384 1.390 30 40 EDEB CO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)COc2ccc(C#N)cc2)C1 591682931 SFWUJENPYZNUQJ-CABCVRRESA-N 326.356 1.649 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N1CCN(c2nccs2)CC1 11413687 JTLRBLGELYLAMK-BBRMVZONSA-N 335.477 1.708 30 40 EDEB C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 4095479 JLJLRLWOEMWYQK-OBDJNFEBSA-N 348.395 1.251 30 40 EDEB biogenic,in-vitro C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1ccoc1C 3358551 TWDLMEQGFKZFNZ-VIFPVBQESA-N 335.389 1.708 30 40 EDEB CCCCN(C(=O)Cn1c(=O)c(C#N)cn(CC)c1=O)[C@@H](C)CC 14075662 TZCQYTWFFVGXIP-ZDUSSCGKSA-N 334.420 1.329 30 40 EDEB CCSCCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 71913975 PAYDSLNAKSXHOW-UHFFFAOYSA-N 339.486 1.618 30 40 EDEB Cc1nc(CN2CCC[C@@H](Nc3nnc(C)c(C)c3C#N)C2)no1 69924192 TZEXEPVAWJBYFM-CYBMUJFWSA-N 327.392 1.733 30 40 EDEB N#C[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccn2)CC1 97052143 IQCXEXNSYWFXEO-MRXNPFEDSA-N 342.424 1.653 30 40 EDEB COCc1nc2n(n1)C[C@@H](/N=C(/O)N(C)Cc1cscn1)CC2 329812495 SBFRQBUALCDAJF-JTQLQIEISA-N 336.421 1.242 30 40 EDEB CCn1nccc1[C@@H]1OCCC[C@H]1CNc1nc(C)cc(C#N)n1 596380447 WQETVMYFXPPQIE-XJKSGUPXSA-N 326.404 2.453 30 40 EDEB Cc1nn(-c2ccccc2)c(COC(=O)c2nccnc2N)c1C#N 11339062 AJLLGBFPDQXJJZ-UHFFFAOYSA-N 334.339 1.782 30 40 EDEB COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)/C=C\c1ccccc1 5567086 BFNJMOVJGVEBTG-HJWRWDBZSA-N 341.323 1.528 30 40 EDEB O=S(=O)(N=C1NCN(C2CCCC2)CN1)c1ccc(F)cc1 30874978 ZQQAYMJZUOIPGD-UHFFFAOYSA-N 326.397 1.223 30 40 EDEB COc1ccc(CCC(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)cc1 225681140 MOEDFNIWHRPEMZ-UHFFFAOYSA-N 337.379 1.773 30 40 EDEB COCCN([C@H]1CCSC1)S(=O)(=O)c1ccc(C#N)cc1 46812262 OIJYZJOAOLAKEM-ZDUSSCGKSA-N 326.443 1.701 30 40 EDEB Cc1cccc(C)c1OCCn1c(=O)c(C#N)cn(C2CC2)c1=O 45872452 ARYMVFFGFRCUBL-UHFFFAOYSA-N 325.368 1.912 30 40 EDEB N#Cc1ccc(OCCNC(=O)N2CC[C@@](O)(C(F)(F)F)C2)cc1 81499545 ZLRWIDAGYNRJKC-AWEZNQCLSA-N 343.305 1.646 30 40 EDEB C=CCCO[C@@H](C)C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1 69320987 LGZIBRIAAPGFGU-FUHWJXTLSA-N 332.444 1.985 30 40 EDEB N#C[C@@]1(NC(=O)CCC(=O)N2CCOc3ccccc32)CCSC1 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CC1=CC(=O)/C(=C\N2C(=O)/C(=C\c3cccnc3)NC2=S)C(=O)O1 13000796 UPRZQJFCWDOXRQ-KPEOIQKJSA-N 341.348 1.053 30 40 EDEB Cc1cc(N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)n2ncnc2n1 1889149016 XSLQMCKVOMZEFU-GJZGRUSLSA-N 346.398 1.415 30 40 EDEB COc1cc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)ccc1O 1417190 WMWFHAGZQOYYIQ-QGMBQPNBSA-N 342.359 1.180 30 40 EDEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCO[C@H](C)C1 40511019 TTWHIHFMYFKNMI-LLVKDONJSA-N 327.388 1.398 30 40 EDEB CN(Cc1noc(C2CC2)n1)[C@H]1CCN(C[C@@H](C#N)CCC#N)C1 108087686 UXXLMBBNKJFZBU-HIFRSBDPSA-N 328.420 1.897 30 40 EDEB C#CCNC(=O)c1ccccc1NC(=O)[C@H](C)NC(=O)OC(C)(C)C 65595584 DVOGHPKNSILGKA-LBPRGKRZSA-N 345.399 1.901 30 40 EDEB COCCCn1c(SCC(=O)Nc2cccc(C#N)c2)n[nH]c1=O 7348411 OGQXIZTUOIVWFK-UHFFFAOYSA-N 347.400 1.210 30 40 EDEB C=CCN(C(=O)c1coc(Br)c1)[C@H]1CCS(=O)(=O)C1 98100934 KOVRITYRTPIAEJ-JTQLQIEISA-N 348.218 1.857 30 40 EDEB N#C[C@@H](c1ccccc1)N1CCN(CCC(=O)N2CCOCC2)CC1 80904525 ZAUKIFKOHXFAFE-SFHVURJKSA-N 342.443 1.118 30 40 EDEB CCO[C@H](C)c1nc(Cn2c(=O)c(C#N)cn(CC)c2=O)cs1 96418322 UKNXGOXEMPWMTM-SNVBAGLBSA-N 334.401 1.504 30 40 EDEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(Cc2cccnc2)C3)nc1 96208813 SRNUCUUNDBBFRY-MJGOQNOKSA-N 336.395 1.876 30 40 EDEB COC1(NS(=O)(=O)c2ccc(F)cc2)C(C)=CC(=O)C=C1C 16807586 JMCQNJCKAAOMTM-UHFFFAOYSA-N 325.361 1.922 30 40 EDEB C[C@@H]1CN(C(=O)c2cccc3c[nH]nc23)C[C@H]1N=c1cc[nH]c(C#N)n1 1043433361 CXBCSHJNLQYORH-BXUZGUMPSA-N 347.382 1.219 30 40 EDEB C#CCNC(=O)[C@@H](C)N1CCN(CCSc2ccccc2)CC1 52805230 DSKULGMSEOORHK-MRXNPFEDSA-N 331.485 1.534 30 40 EDEB C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 100150664 IXORZMNAPKEEDV-ZQGHCEKRSA-N 346.379 1.027 30 40 EDEB C/C(=N\N=C\c1ccccc1F)c1nnn(-c2nonc2N)c1C 63085 CKZDGUMGSDYQEN-ZEELXFFVSA-N 328.311 1.523 30 40 EDEB Cc1cc(NC(=O)CCN2CCN(c3cc(C#N)ccn3)CC2)no1 26918504 TVCMVLXWQXAPAA-UHFFFAOYSA-N 340.387 1.401 30 40 EDEB Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N1C[C@@H](C)C[C@H](C)C1 44943889 YBLRYCFQLMFDJF-QWRGUYRKSA-N 327.388 1.662 30 40 EDEB C[C@@H](C(=O)NCCNc1ncccc1C#N)N1CCc2ccccc2C1 71893295 AZKBPXKCFJYCAC-HNNXBMFYSA-N 349.438 1.928 30 40 EDEB C[C@@H](NC1CCN(CCS(C)(=O)=O)CC1)c1ccc(C#N)cc1 97034522 HLVQTCPHQQJMHI-CQSZACIVSA-N 335.473 1.718 30 40 EDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCN(Cc2ncc[nH]2)CC1 72282099 FVOTYMNMHRAFIN-AWEZNQCLSA-N 339.399 1.393 30 40 EDEB C=CCNC(=O)c1ccc(OCC)c(S(=O)(=O)N2CCCC2)c1 408697526 KDDKDZPUIIBCAA-UHFFFAOYSA-N 338.429 1.786 30 40 EDEB CC(C)(C#N)C(=O)N1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1 79034007 LCZKFRCSBJFLEP-MRXNPFEDSA-N 340.427 1.486 30 40 EDEB COCCN(CCC#N)S(=O)(=O)N1Cc2ccccc2C2(CC2)C1 252489817 KBKSWSLJUSHQRC-UHFFFAOYSA-N 349.456 1.641 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)[C@@H](C)c2ccncc2)CC1 97032946 CQWCWCQFVROPMF-FUHWJXTLSA-N 343.475 1.767 30 40 EDEB O=C(O)c1ccccc1/C=N/NC(=S)N[C@H]1CN2CCC1CC2 1657139 TYIIYEFESLNGSO-VEJKBTLKSA-N 332.429 1.277 30 40 EDEB C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1 4317982 QPMMWZSRSHIOIS-UHFFFAOYSA-N 325.372 1.378 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1ccn(-c2cccc(Br)c2)n1 101001195 ONPUJDQHUHTQEG-NSHDSACASA-N 347.172 1.703 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)[C@H]2CCCN2c2ncccn2)CC1 78986245 UZGFLVDMHYWXFY-HZPDHXFCSA-N 342.447 1.138 30 40 EDEB CCc1n[nH]c([C@H]2CN(C(=O)COc3ccc(C#N)cc3)CCO2)n1 83829911 DYGWBIAMBRYQPO-CQSZACIVSA-N 341.371 1.218 30 40 EDEB C[C@]1([C@H]2CCCN(CCOc3ccccc3C#N)C2)NC(=O)NC1=O 72300719 AZVWOQCONBBDEB-KBXCAEBGSA-N 342.399 1.247 30 40 EDEB CCS(=O)(=O)NCCN/C(=N\C)N[C@H](C)c1cccc(Cl)c1 73854108 NFWJHYWHRQAFQW-LLVKDONJSA-N 346.884 1.505 30 40 EDEB Cc1nc([C@@H]2CCCN2C(=O)CN(C)c2ccc(C#N)cn2)no1 76043290 GGCNVIRTEYTWGU-ZDUSSCGKSA-N 326.360 1.445 30 40 EDEB C=CCn1nc2ccc(S(=O)(=O)N3CCC(C)CC3)cn2c1=O 49407935 JAIMZPKFPYHVCJ-UHFFFAOYSA-N 336.417 1.103 30 40 EDEB Cc1nc([C@H]2CN(/C(O)=N/Cc3c(C)nn(C)c3C)CCO2)no1 329518440 PQRNORYDFQATLV-CYBMUJFWSA-N 334.380 1.216 30 40 EDEB C[C@@H]1CN(CC(C)(C)O)CCN1C(=O)NCc1cc(C#N)ccc1F 195571560 NTRCUMSESWJOKY-CYBMUJFWSA-N 348.422 1.684 30 40 EDEB C=CCOC[C@@H]1c2nnn(CC)c2CCN1C(=O)C1CCOCC1 96198496 RUHWQRQGOLFDDO-OAHLLOKOSA-N 334.420 1.353 30 40 EDEB N#Cc1cccc(C(=O)NC[C@H]2Cn3nnc(-c4ccoc4)c3CO2)c1 96199204 KZKJLLLWSHHMQL-HNNXBMFYSA-N 349.350 1.739 30 40 EDEB N#Cc1c(N2CCCN(C3CCOCC3)CC2)nc2ccccn12 96501088 NOUDVOZVOBFDLN-UHFFFAOYSA-N 325.416 1.897 30 40 EDEB C=C(C)C[C@@H](C)C(=O)NC1(C(N)=O)CN(C(=O)OC(C)(C)C)C1 585125693 BOTHNJBBCYWBLN-LLVKDONJSA-N 325.409 1.180 30 40 EDEB N#Cc1ccc(N2C[C@@H]3CN(C(=O)c4cscn4)C[C@H]3C2)nc1 1888857252 VLEBZNRNXNKXMZ-CHWSQXEVSA-N 325.397 1.618 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCN([C@H](C)C(=O)NC(C)C)CC2)n1 1888897826 FUHZJDPAKAGSBV-OAHLLOKOSA-N 329.448 1.605 30 40 EDEB Cc1cc(CN2CCN(C(=O)COc3ccc(C#N)cc3)CC2)on1 23417962 CZOWGCPAHKUGAB-UHFFFAOYSA-N 340.383 1.578 30 40 EDEB CN1CC[C@H](C(=O)N2CCCN(c3ccccc3C#N)CC2)CC1=O 46848909 UCHXEQDXEWWSRF-HNNXBMFYSA-N 340.427 1.465 30 40 EDEB Cc1noc([C@H]2CCCN(c3ncnc4c3cnn4CCC#N)C2)n1 97200403 VFDWGRNJHVFLQM-LBPRGKRZSA-N 338.375 1.815 30 40 EDEB C=CCNC(=O)NCCNC(=O)c1cccc(Br)c1 58208534 JPBCEOAUTHZLOY-UHFFFAOYSA-N 326.194 1.664 30 40 EDEB C=C(C)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 36383859 JGAMUGNLIGJBEP-UHFFFAOYSA-N 327.475 1.686 30 40 EDEB CS(=O)(=O)NCC[C@H]1CCCCN1C(=O)c1ccc(C#N)cc1 48301117 VOSIAIKYTSNWRP-OAHLLOKOSA-N 335.429 1.492 30 40 EDEB COc1cc(/C=C2\NS(=O)(=O)c3ccccc3C2=O)ccc1O 9421810 ZOJZUSQFTGNIOP-WQLSENKSSA-N 331.349 1.917 30 40 EDEB Cn1c(=O)c2c(nc(Cl)n2Cc2ccccc2C#N)n(C)c1=O 7735994 FUXVMBLPPPJMDK-UHFFFAOYSA-N 329.747 1.007 30 40 EDEB O=C(C[n+]1cn(NCc2ccoc2)cn1)c1ccc([N+](=O)[O-])cc1 69701186 TVKLCAULYIQJQX-UHFFFAOYSA-N 328.308 1.298 30 40 EDEB Cc1ccc(N2C(=O)NC(=O)[C@H](/C=N/Cc3ccccn3)C2=O)cc1 408526972 IMSLOCJXSJADBW-BKQORJHRSA-N 336.351 1.860 30 40 EDEB N#Cc1cnn2c1NC[C@@H](CNCCN1CCc3ccccc3C1)C2 75134480 GOMSDRUJNJVPKW-OAHLLOKOSA-N 336.443 1.444 30 40 EDEB COC(=O)[C@@H]1CN(CC#Cc2ccc(C(F)(F)F)cc2)CCO1 96455899 WYLFUCHMXPIRCA-AWEZNQCLSA-N 327.302 1.931 30 40 EDEB CN(CC1CCC(/N=C(/O)C2(O)CCC2)CC1)C(=O)C1(O)CCC1 330082599 KICMIDUGULWIRH-UHFFFAOYSA-N 338.448 1.790 30 40 EDEB C#CC1(O)CCN(S(=O)(=O)c2cc(Cl)c(OC)cc2C)CC1 585134739 IMRVNECHWUIQJH-UHFFFAOYSA-N 343.832 1.806 30 40 EDEB CCOC(=O)C(=O)N[C@H]1C[C@H]2O[C@H]2C[C@@H]1c1ccc2c(c1)OCO2 5048545 GUVZNWNOHODRJR-FDRIWYBQSA-N 333.340 1.108 30 40 EDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)[C@H]1C=C[C@@H]2C12CC2 4480856 JFKLJLWZHHMEHP-IUFJTZQASA-N 327.296 1.719 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 8734052 FUNLGGBTBODBJD-DQYPLSBCSA-N 334.420 1.542 30 40 EDEB COc1ccccc1OCc1nc(C#N)c(N2CCN(C)CC2)o1 108421 XLNRQCAXOQGFGD-UHFFFAOYSA-N 328.372 1.886 30 40 EDEB CC/C(=N\c1ccc(OC)cc1OC)c1c(O)n(C)c(=O)n(C)c1=O 102443005 BLVCPSADLOVVKG-WOJGMQOQSA-N 347.371 1.338 30 40 EDEB N#Cc1ccc(F)c(CN2CCc3cc(S(N)(=O)=O)ccc32)c1 10926825 QCWLJJKUMOFONI-UHFFFAOYSA-N 331.372 1.907 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)OCc2cc(C)on2)c1 12727849 CNIFUTLMNFAPNJ-UHFFFAOYSA-N 334.353 1.252 30 40 EDEB N#Cc1cccnc1NCCNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 53216617 UDEYLYBSVKVXRR-AWEZNQCLSA-N 341.415 1.272 30 40 EDEB CCN1CCC[C@@H]1CN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 2638197 MOBTZYUIMNUEGO-GFCCVEGCSA-N 325.416 1.559 30 40 EDEB C=CCNC(=S)N/N=C/c1ccc(OC)c(CN2CCOCC2)c1 20477892 XDOXXOICJFMZTD-XDHOZWIPSA-N 348.472 1.511 30 40 EDEB N#Cc1cc(NC[C@H](O)CN2CCOCC2)ccc1C(F)(F)F 95944264 SCMBMRALWXVSNL-ZDUSSCGKSA-N 329.322 1.682 30 40 EDEB COC(=O)[C@H]1CN(Cc2cccn2Cc2ccccc2C#N)CCO1 187176390 BYQKLKMOGJPGGF-GOSISDBHSA-N 339.395 1.782 30 40 EDEB N#Cc1cc(F)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2CN)c(F)c1 195544614 VDGPEQFWGCZQBZ-GXFFZTMASA-N 329.372 1.632 30 40 EDEB O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C(F)(F)F 98175456 CVRJUVUGTTXVHH-UHFFFAOYSA-N 342.144 1.957 30 40 EDEB Cc1nn(CC(C)C)c(C)c1S(=O)(=O)Nc1n[nH]c(C)c1C#N 97375687 KLECAVRIGWZCQJ-UHFFFAOYSA-N 336.421 1.860 30 40 EDEB CC(=O)N[C@@]1(c2nc(C)no2)CCN(c2ccc(C#N)cc2F)C1 591606935 DFBHSILAIYFTMZ-INIZCTEOSA-N 329.335 1.631 30 40 EDEB N#Cc1cc(N2CCC[C@@](O)(CC(N)=O)C2)ccc1C(F)(F)F 591619956 VHZDNTDGMYMECZ-CQSZACIVSA-N 327.306 1.784 30 40 EDEB C[C@@H]1CN(S(=O)(=O)CCOC2(C#N)CCOCC2)CC[C@H]1C 1616032719 WLMVLYVLGOUZGN-ZIAGYGMSSA-N 330.450 1.383 30 40 EDEB C/N=C(/NCc1nc(C)no1)N1CCN(c2cccc(C)c2C)CC1 73593699 IMVWWWLVBXAWKE-UHFFFAOYSA-N 342.447 1.892 30 40 EDEB COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cccnc2)cc1OC 5687038 LJNFSDBUMMHNCV-OAHLLOKOSA-N 340.335 1.965 30 40 EDEB CC(C)NC(=O)[C@@H](C)N1CCN(c2ncc(C#N)cc2Cl)CC1 1888897282 KWGUIOHIPHAMLF-GFCCVEGCSA-N 335.839 1.642 30 40 EDEB CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(OC)cc3)[C@]12C#N 100157866 UFUMKBVNIAIPLX-OIISXLGYSA-N 340.383 1.910 30 40 EDEB CC[C@@](C)(CNS(=O)(=O)c1ccc(C#N)cc1)N1CCOCC1 30425460 LQLNQZSDQLWIEZ-INIZCTEOSA-N 337.445 1.337 30 40 EDEB Nc1nonc1/C(=N/O)NCCNc1ccc([N+](=O)[O-])cc1Cl 12428566 KAZNLVCHZBPZOS-UHFFFAOYSA-N 341.715 1.051 30 40 EDEB N#CCc1ccc(OC[C@H](O)CN2CCC[C@@H]2Cn2cccn2)cc1 106785757 QNVIXDKFMAOMJN-QZTJIDSGSA-N 340.427 1.853 30 40 EDEB CCN1CCN(c2ccc(C/N=C(/N)N3CCCCC3)cn2)CC1 71847233 FSUSUBJRANVCMX-UHFFFAOYSA-N 330.480 1.524 30 40 EDEB Cc1nnc(NC[C@@H](O)COc2ccc3c(c2)OCO3)c(C#N)c1C 71827967 KQSBERFQILPQKM-GFCCVEGCSA-N 342.355 1.546 30 40 EDEB N#Cc1ccc(S(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c(F)c1 95442360 BVNUFLXFOYXVST-GOEBONIOSA-N 332.356 1.634 30 40 EDEB CNC(=O)c1cccc(CCN/C(=N/C2CC2)NCCCCOC)c1 95963327 XVQCGGIAWJOCKJ-UHFFFAOYSA-N 346.475 1.713 30 40 EDEB CC/N=C(/NCc1cccc(C)n1)N1CCN(C[C@@H]2CCOC2)CC1 96484800 DFHRLGDYEXAZAW-KRWDZBQOSA-N 345.491 1.510 30 40 EDEB C=CCOC[C@@H]1CN(C)C(=O)[C@@H]2CCN(C(=O)N3CCCC3)CC[C@H]12 96043539 AHKKDIQWUQQMIW-GVDBMIGSSA-N 349.475 1.821 30 40 EDEB C[C@@H]1CC[C@H](C(=O)O)N1S(=O)(=O)c1ccc(C#N)cc1Cl 593222133 JSSOGSCUAHZRKQ-LDYMZIIASA-N 328.777 1.838 30 40 EDEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC[C@H](O)c1ccoc1 90613263 ZXWRNPIFTVBVIY-AWEZNQCLSA-N 347.758 1.983 30 40 EDEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](C(=O)NC3CC3)C2)c1 575403639 IQLCIVIWJPWSJN-MRXNPFEDSA-N 335.367 1.230 30 40 EDEB N=C(N/N=C/c1cc(Br)ccc1O)c1nonc1N 3157929 QHKSRJVMXLALDU-LNKIKWGQSA-N 325.126 1.069 30 40 EDEB N#Cc1c(F)cccc1N1CCN(CC(=O)NC[C@@H]2CCCO2)CC1 30967971 LROZBBIFGVMZKF-AWEZNQCLSA-N 346.406 1.115 30 40 EDEB Cn1cc(CCC(=O)[C@H](C#N)C(=O)Nc2ccc(F)cc2F)cn1 103556987 NZABDVNJTVOMLJ-LBPRGKRZSA-N 332.310 1.978 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1nc(C)n(-c2ccccc2C(C)C)n1 103769634 UWRRVLMXMQVCPJ-CYBMUJFWSA-N 325.372 1.768 30 40 EDEB N#C[C@H](C(=O)O)C1([C@H](C#N)C(=O)O)CCN(Cc2ccccc2)CC1 1705561 CRWVASSZTJUDNX-HUUCEWRRSA-N 341.367 1.718 30 40 EDEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCN([C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1 100964868 ZFLXSLATCBJNTA-PRUZZFJCSA-N 332.448 1.861 30 40 EDEB Cc1cccc(C)c1OC[C@@H](O)Cn1nc(C)c(C)c(C#N)c1=O 28915647 CUTQQLUTHXOBBK-HNNXBMFYSA-N 327.384 1.789 30 40 EDEB COc1cc(CNC(=O)C2(C#N)CCCC2)ccc1OCC(N)=O 65473125 DXAFGRZOKVIZMZ-UHFFFAOYSA-N 331.372 1.259 30 40 EDEB C#CCN1C(=O)S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C1=O 408917972 DJCBCHNUAPUVAN-XGICHPGQSA-N 332.293 1.993 30 40 EDEB C#CCN1CCN([C@H]2CCN(c3ccc(Cl)c(F)c3)C2=O)CC1 96486845 NEBPKODKOKRONI-INIZCTEOSA-N 335.810 1.835 30 40 EDEB Cc1nnc(CN2CCN(CCOc3ccccc3C#N)CC2)n1C 69976603 YHLKXYHEIUXBBF-UHFFFAOYSA-N 340.431 1.192 30 40 EDEB CC(C)(C)NC1=NNC(=C2C=CC(=NS(C)(=O)=O)C=C2)CS1 8778210 YHYFCQGUFQHOHO-UHFFFAOYSA-N 340.474 1.763 30 40 EDEB CC(C)(C)[C@@H](C#N)NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 75094358 KEGFNXSKDBRHMI-ACJLOTCBSA-N 342.399 1.508 30 40 EDEB CN(C)c1cc(C#N)cc(C(=O)N2CCS(=O)(=O)[C@@H]3CCC[C@@H]32)c1 569564554 ZETXJJQSPFTWHF-JKSUJKDBSA-N 347.440 1.416 30 40 EDEB N#Cc1ccc(CN2CCN(CCOC[C@H]3CCCO3)CC2)cc1 96421053 LTUBZVVUSZMPHM-LJQANCHMSA-N 329.444 1.871 30 40 EDEB N#Cc1ccc(CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)nc1 582642564 ICHMWJNREGKWPS-GOSISDBHSA-N 334.335 1.683 30 40 EDEB N#Cc1cc(C(F)(F)F)ccc1N1CC[C@](O)(Cn2ccnn2)C1 585788345 BTFJMMMZAIZKPS-CQSZACIVSA-N 337.305 1.810 30 40 EDEB Cn1cnc2c(N3C[C@@H]4CN(c5cccc(C#N)n5)C[C@H]4C3)ncnc21 1888897581 CKBKFNDTPWTGKF-STQMWFEESA-N 346.398 1.203 30 40 EDEB CN(C1CCN(C(=O)Nc2cccc(C#N)c2)CC1)S(C)(=O)=O 58211963 UHUVCZUZKKNRCL-UHFFFAOYSA-N 336.417 1.446 30 40 EDEB N#Cc1ccc(OCC(=O)N2CCN(c3nccs3)CC2)cc1 10670901 URXYWZCMKRCIEB-UHFFFAOYSA-N 328.397 1.742 30 40 EDEB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O 3460344 KYVOKNAWPUCGIF-LJQANCHMSA-N 348.362 1.964 30 40 EDEB C[C@@H](Cn1cncn1)NS(=O)(=O)c1ccc(C#N)cc1Cl 97053948 KNVOAIMVTIKFCN-VIFPVBQESA-N 325.781 1.170 30 40 EDEB Cn1cnnc1[C@H]1CCCN(c2ncnc3c2cnn3CCC#N)C1 97200134 AYNBZNMWRPRTFV-LBPRGKRZSA-N 337.391 1.252 30 40 EDEB N#Cc1ccc(C(=O)N2CCn3cc(Cn4cccn4)nc3C2)cc1 96197350 HDGLNCTTXBBCQI-UHFFFAOYSA-N 332.367 1.656 30 40 EDEB Cc1oc(NC(=O)CN2CCn3c(nnc3C3CC3)C2)c(C#N)c1C 71880302 YGSGBGJGJXKZNH-UHFFFAOYSA-N 340.387 1.691 30 40 EDEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc(S(=O)(=O)O)cc2)c1 17002172 ZDKCFRVWYIVUNG-RIYZIHGNSA-N 337.313 1.993 30 40 EDEB N#CCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 8704548 KYLXZXIKNXYLDY-UHFFFAOYSA-N 326.349 1.681 30 40 EDEB CCN=c1nc(N2CCN(c3ncc(C#N)cc3Cl)CC2)cc[nH]1 1889114148 HHUAHQBTZKFRGN-UHFFFAOYSA-N 343.822 1.577 30 40 EDEB CC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 100254776 XHDOLJAXRBBBKL-ZIAGYGMSSA-N 344.327 1.922 30 40 EDEB C=CCNC(=O)[C@@H](C#N)C(=O)[C@@H]1CC(=O)N(c2ccccc2CC)C1 103504634 KJFOLRKKELISKL-CABCVRRESA-N 339.395 1.613 30 40 EDEB N#Cc1ccc(F)c(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1 22846243 OCKFVNCRPKMSEI-OAHLLOKOSA-N 337.420 1.002 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(\C)Nc2cccc(C(=O)O)c2)C1=O 1269038 GNXWZPAFDYPXMQ-XFXZXTDPSA-N 329.312 1.335 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)c1ccco1 106519940 GDODUAGOWIOXPZ-XWCIJXRUSA-N 349.387 1.384 30 40 EDEB C[C@H]1CCc2c(sc(NC(=O)CN3CCNC(=O)C3)c2C#N)C1 57450394 QEYMHIHABUCLHE-JTQLQIEISA-N 332.429 1.115 30 40 EDEB C=CCc1ccccc1OC[C@H](O)Cn1nnc(-c2cccnc2)n1 58245883 KIAPZQGEJQUMRP-MRXNPFEDSA-N 337.383 1.904 30 40 EDEB CON(C)C[C@@H](O)Cn1cc(NC(=O)Nc2ccc(C#N)cc2)cn1 72291879 JEISQLFWLLCOSP-OAHLLOKOSA-N 344.375 1.253 30 40 EDEB Cn1c(=O)c2c(nc(NC3CCCCC3)n2CCC#N)n(C)c1=O 2427557 MGTLYGWJLXZENF-UHFFFAOYSA-N 330.392 1.092 30 40 EDEB CCOc1ncccc1CNC(=O)C(=O)Nc1ccc(F)c(C#N)c1 65620508 XRIOWXFRHZIVJB-UHFFFAOYSA-N 342.330 1.746 30 40 EDEB N#CCCN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(F)ccc23)CC1 20745000 OIMPIDZXZNWGAC-MRXNPFEDSA-N 330.363 1.964 30 40 EDEB CC/N=C(\NCCc1csc(C)n1)NCc1nnc2n1CCC2 95350567 CZPQBPMMDKDSFI-UHFFFAOYSA-N 333.465 1.287 30 40 EDEB CCOC[C@H](O)CN1CCN(C(=O)Nc2cccc(C#N)c2)CC1 95399011 AVQJXVVTOSABMF-MRXNPFEDSA-N 332.404 1.105 30 40 EDEB CC[C@H]1CN(CN2CC(=O)N(Cc3ccccc3C#N)C2=O)CCO1 78979620 ACLHDDXIAVHEDK-INIZCTEOSA-N 342.399 1.391 30 40 EDEB C=C(C)CN(CC)C(=O)NCc1ccnc(N2CCN(C)CC2)n1 225628143 NHIDVNLNTFBBPL-UHFFFAOYSA-N 332.452 1.336 30 40 EDEB N#Cc1ccnc(SC[C@H](O)CN2C(=O)c3ccccc3C2=O)c1 330031733 CHSUAQVAWPUOPH-GFCCVEGCSA-N 339.376 1.702 30 40 EDEB C#Cc1cncc(-c2noc(CCNC(=O)OCC(F)(F)F)n2)c1 585120301 FWGHRFQSDCOWIY-UHFFFAOYSA-N 340.261 1.944 30 40 EDEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](CN3CCCC3=O)C2)c1 575404649 CYNPZNJWHRIYAB-QGZVFWFLSA-N 349.394 1.574 30 40 EDEB CN(CC(F)(F)F)C(=O)CN/C(=N/C1CC1)NCc1cccs1 73235367 ZYAVDRFXTWVAPR-UHFFFAOYSA-N 348.394 1.966 30 40 EDEB CNC(=O)[C@H]1CN(CCOc2cccc(C#N)c2)c2ccccc2O1 52049097 XRCMYEUZEFBJTL-GOSISDBHSA-N 337.379 1.951 30 40 EDEB CCC[C@@H](C#N)NC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 71185816 VAROVVCBLLRMTJ-GJZGRUSLSA-N 329.400 1.852 30 40 EDEB CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)NC2(C#N)CCC2)cc1 58391544 UHJAAYVDYSFIGX-GFCCVEGCSA-N 335.429 1.939 30 40 EDEB Cn1c(Nc2ccc(N3CCCCC3)cc2)c(C#N)c(=O)n(C)c1=O 14205658 WPTUJILMFVDQRG-UHFFFAOYSA-N 339.399 1.690 30 40 EDEB CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C#N)cc1 7248621 NSXBPZHZQZEFCO-ZDUSSCGKSA-N 342.442 1.146 30 40 EDEB N#Cc1cn(CC(=O)NC2CC2)c2ccc(Br)cc2c1=O 69533703 LJJVEZQXLYBCOD-UHFFFAOYSA-N 346.184 1.914 30 40 EDEB O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccncc1 408527407 NPXVQDZPUVVVPO-AUZPSNTRSA-N 326.356 1.667 30 40 EDEB CN(Cc1cccc(C#N)c1)C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 25294698 UGWFZIFZBMARKW-OAHLLOKOSA-N 335.429 1.188 30 40 EDEB N#Cc1ccc(N2CC[C@@](O)(Cn3ccnn3)C2)cc1C(F)(F)F 585789089 VHYQMLMWQYSSAW-AWEZNQCLSA-N 337.305 1.810 30 40 EDEB N#Cc1c(Br)cccc1N1CCC[C@@](O)(CC(N)=O)C1 591620780 YAEYJRZTTBETKB-CQSZACIVSA-N 338.205 1.527 30 40 EDEB Cc1nn(CC(=O)Nc2nc3c(s2)CCC3)c(=O)c(C#N)c1C 64032005 AUWAQQWVIIFVRT-UHFFFAOYSA-N 329.385 1.316 30 40 EDEB C=CCNC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O 31551641 HRYBKIRAVHISCT-UHFFFAOYSA-N 337.173 1.737 30 40 EDEB C=CCc1cc(CN2CCN(S(C)(=O)=O)CC2)c(O)c(OC)c1 24529064 WWJNPPVSDFDVAO-UHFFFAOYSA-N 340.445 1.207 30 40 EDEB CCOC(=O)[C@@H]1CCCN(C[C@@H](O)COc2ccc(CC#N)cc2)C1 25865959 CMWIJCXELGWJAU-IAGOWNOFSA-N 346.427 1.767 30 40 EDEB C[C@@H](NC(=O)N1CCN(c2cc(C#N)ccn2)CC1)c1ccncc1 44909923 FXGVUYTZAZYZTP-CQSZACIVSA-N 336.399 1.941 30 40 EDEB O=C(ON1C(=O)CCC1=O)c1cccc(I)c1 100433636 RIOSXWBFXSDUDE-UHFFFAOYSA-N 345.092 1.512 30 40 EDEB CCN(C(=O)Cc1c(C)nc2c(C#N)cnn2c1O)C1CCCC1 48310320 QWXARYLDWZKBIN-UHFFFAOYSA-N 327.388 1.949 30 40 EDEB C=CCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 12802568 RAUBVCBFBRMUMC-UHFFFAOYSA-N 327.361 1.980 30 40 EDEB Cc1cnn(C[C@@H]2CCCN2C[C@H](O)COc2ccc(C#N)cc2)c1 71875831 AYZRIJATKSOIAG-ROUUACIJSA-N 340.427 1.968 30 40 EDEB C=CCNC(=O)[C@H](C)N1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1 69617135 KDQDJJUVNRGFEO-WFASDCNBSA-N 334.395 1.712 30 40 EDEB C=CCNC(=O)CN(C)C[C@H](O)COc1ccc(C(F)(F)F)cc1 69744767 RLFAQCDBXMUUJK-ZDUSSCGKSA-N 346.349 1.679 30 40 EDEB Cn1c(N[C@@H]2C[C@H]2c2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O 72293895 FEDJWOPSDJAPCH-WCQYABFASA-N 330.775 1.577 30 40 EDEB C=CCN(C(=O)c1[nH]nnc1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 1548525241 HBHJVXOCYBVPJM-ZDUSSCGKSA-N 346.412 1.287 30 40 EDEB O=S1(=O)CCC[C@H](C/N=C(/O)N2CCC[C@H]2c2cccnc2)C1 329394837 WUJNDRLQBXYTIT-HIFRSBDPSA-N 337.445 1.957 30 40 EDEB N#C[C@H](C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1)c1ccc(F)cn1 80419628 SNNGEFRSRIFBJM-WPRPVWTQSA-N 329.253 1.808 30 40 EDEB Cn1cc(CC/N=C(/N)N2CCN(c3ccc(F)cc3)CC2)cn1 195529971 VLDFMKQWLYHUJE-UHFFFAOYSA-N 330.411 1.239 30 40 EDEB C=CCN1CCN(C)C2(CCN(C(=O)c3cccs3)CC2)C1=O 96050069 PFKUGEGMNJQQPB-UHFFFAOYSA-N 333.457 1.683 30 40 EDEB C[C@@H]1CC[C@@H](NC(=O)NCc2ccc(C#N)c(F)c2)CS1(=O)=O 596619452 TYZIKSXGFGCRDV-ZWNOBZJWSA-N 339.392 1.462 30 40 EDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)COCc2ccccc2)C1 225802832 WHXOMJQFDDWNAP-HNNXBMFYSA-N 338.367 1.545 30 40 EDEB CCOc1ccc2c(c1)C[C@@H](C(=O)[C@@H](C#N)C(=O)N1CCCC1)CO2 102762970 JJMOHJHEJOPWOY-GDBMZVCRSA-N 342.395 1.968 30 40 EDEB C[C@H](N[C@H](C)c1ccc(C#N)cc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 48236268 ZSADEPXEBQWUAU-DVOMOZLQSA-N 349.456 1.243 30 40 EDEB CCOc1ccc(CCNC(=O)Cn2cnc(C#N)n2)cc1OCC 12799207 ONIVCPQINUYMCB-UHFFFAOYSA-N 343.387 1.306 30 40 EDEB C=CCn1c(S[C@H](C)C(=O)OC)nnc1[C@H]1CCS(=O)(=O)C1 48324686 NCTOXPIVQJHDCT-ZJUUUORDSA-N 345.446 1.020 30 40 EDEB O=C(O)COc1ccc(/C=N/n2cnc3sccc3c2=O)cc1 13269070 DPLXFLHLWLUFKM-REZTVBANSA-N 329.337 1.804 30 40 EDEB O=C(Cn1cncn1)N/C=N/OCc1c(Cl)cccc1Cl 4001930 MVTXVCGLCDLXQL-UHFFFAOYSA-N 328.159 1.861 30 40 EDEB Cn1c(Nc2cc(Cl)c(N)c(Cl)c2)c(C#N)c(=O)n(C)c1=O 14260934 KEYGVONWKCZQRU-UHFFFAOYSA-N 340.170 1.588 30 40 EDEB Cc1nnc2ccc(N3CCN(Cc4cccc(C#N)c4)CC3)nn12 69879865 DZVGXSACJXISMU-UHFFFAOYSA-N 333.399 1.627 30 40 EDEB CCC/N=C(/NCCOC)NCc1cccc(CN2CCOCC2)c1 95405061 VFRSLDWVQBOBEF-UHFFFAOYSA-N 348.491 1.610 30 40 EDEB CN(Cc1noc(C2CC2)n1)[C@@H]1CCN(C[C@H](C#N)CCC#N)C1 95402647 UXXLMBBNKJFZBU-DZGCQCFKSA-N 328.420 1.897 30 40 EDEB COc1cncn(CC(=O)N(CCC#N)c2cc(C)cc(C)c2)c1=O 585134670 FPSPHXWKCGIRIV-UHFFFAOYSA-N 340.383 1.816 30 40 EDEB Cn1c(Oc2ccc(Cl)cc2[N+](=O)[O-])c(C#N)c(=O)n(C)c1=O 14264994 SYXWDEBIWNTDMC-UHFFFAOYSA-N 336.691 1.310 30 40 EDEB C=CCn1c(=O)c2c(nc3n(Cc4ccccc4)c(C)cn23)n(C)c1=O 4250702 ZZLGGTAVNQRQNF-UHFFFAOYSA-N 349.394 1.692 30 40 EDEB CN(C(=O)c1cc2ccccc2[nH]1)C1CN(c2nccnc2C#N)C1 1775972841 YHEOTFBUNYHTNP-UHFFFAOYSA-N 332.367 1.790 30 40 EDEB CCC[C@@]1(C)NC(=O)N(C[C@@H](O)COc2ccc(CC#N)cc2)C1=O 51373765 RQOMCKZKCGNNHW-RDTXWAMCSA-N 345.399 1.603 30 40 EDEB CS(=O)(=O)N1CCc2cc(C(=O)N3CCC(C#N)CC3)ccc21 60240574 NPBDYDZWPDLNNC-UHFFFAOYSA-N 333.413 1.384 30 40 EDEB Cc1ccoc1/C(O)=N/S(=O)(=O)c1ccc(CNC(N)=O)cc1 62677633 ZLNMAVXRAXFTJE-UHFFFAOYSA-N 337.357 1.450 30 40 EDEB COc1cc(/C=N/N2CCOCC2)ccc1OC(=O)c1cccnc1 3576213 RUWYSQRLGVWSJX-UDWIEESQSA-N 341.367 1.976 30 40 EDEB COc1ccccc1[C@@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1cnn(C)c1 71855179 DBMGFYIHXMODJV-STQMWFEESA-N 335.385 1.878 30 40 EDEB Cn1cc([C@H]2C[C@H]2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cn1 71830420 MJTJVJJZGVNWCQ-RTBURBONSA-N 349.438 1.740 30 40 EDEB N#CCCN(CCN1CCOCC1)C(=O)c1ccc2cc[nH]c2c1 69443254 TYAYFXUZFJZAMP-UHFFFAOYSA-N 326.400 1.856 30 40 EDEB CCn1ccnc1CN1CCN(CCOc2ccccc2C#N)CC1 69416152 MDPNQQYKMOUEDY-UHFFFAOYSA-N 339.443 1.971 30 40 EDEB CC(C)[C@H](C#N)NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 69737627 VTWNKXNDLHIKOJ-KSSFIOAISA-N 340.383 1.044 30 40 EDEB CC[C@@H](CN/C(=N/C)NCc1ncnn1C)Oc1cccc(F)c1 97021626 CGPQNPUECPDGHT-ZDUSSCGKSA-N 334.399 1.477 30 40 EDEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 36108076 WPPTWGOUVYIATM-CYBMUJFWSA-N 333.300 1.658 30 40 EDEB N#Cc1ccc(N2CCC[C@](O)(CC(N)=O)C2)cc1C(F)(F)F 591620381 WJUJZSJCCFKMGW-AWEZNQCLSA-N 327.306 1.784 30 40 EDEB CC/N=C(/NCCCOC)NCc1c(OC)cc(OC)cc1OC 75583330 SKJZYJKGMWFQJU-UHFFFAOYSA-N 339.436 1.804 30 40 EDEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)C(OC)(OC)C1(OC)OC 340802 CNMIPAIZGMKHPO-GOEBONIOSA-N 349.383 1.835 30 40 EDEB C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2ccc(C)s2)c1 58244719 FMCISPNWAJTDEV-UHFFFAOYSA-N 348.449 1.979 30 40 EDEB Cc1nn(C)c(C)c1CC(=O)NCCNc1cccc(F)c1C#N 48290775 MKHVLGRMYJLBBH-UHFFFAOYSA-N 329.379 1.819 30 40 EDEB C=C(Cl)CN(C(=O)CS(=O)(=O)NC)[C@H]1CCc2ccccc21 83605563 KFNZMYGXUNHRHR-AWEZNQCLSA-N 342.848 1.804 30 40 EDEB N#C[C@@H]1C(O)=NC(N2CCN(c3ccccn3)CC2)=NC12CCCC2 18155362 JLLSUKONABCWFE-CQSZACIVSA-N 338.415 1.982 30 40 EDEB N#CCOC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 8704549 UATVVYIUAWPAIX-UHFFFAOYSA-N 326.349 1.293 30 40 EDEB N#CCOc1ccccc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 409088218 WEXFRGIUGUSQRR-MAXBGSRPSA-N 347.374 1.976 30 40 EDEB C=CCN1C(=O)N/C(=C/c2cn(CC(=O)O)c3ccccc23)C1=O 39556809 CIROUNREVKVLOM-MDWZMJQESA-N 325.324 1.805 30 40 EDEB N#Cc1cccc(OCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)c1 44892032 RYVBFGMGUXJRDQ-MRXNPFEDSA-N 337.335 1.217 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1 222320882 IAYDKOSTOQHWAU-HAPFOCLFSA-N 337.335 1.982 30 40 EDEB CCOC=Nc1c(COCC)cnn1-c1ncnc2c1cnn2C 1081824392 BDNPGNZEEBXZQB-UHFFFAOYSA-N 329.364 1.782 30 40 EDEB biogenic C=C1[C@@H](C(=O)NCCc2ccco2)[C@@H]1C(=O)NCCc1ccco1 585121677 VVJPAEWHVGSLBC-HZPDHXFCSA-N 328.368 1.692 30 40 EDEB COCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(C#N)cc1 72408090 NXCSMGBVTKZUJB-OAHLLOKOSA-N 339.355 1.628 30 40 EDEB C/C(=N/N=C1\NC(=O)[C@H](CC(=O)O)S1)c1ccc2c(c1)OCO2 6185341 CHTKPFXGYPBQOX-FQKZPNAISA-N 335.341 1.202 30 40 EDEB CN1CCC(=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)CC1 6625667 ZIEFGGWIAQTTST-UHFFFAOYSA-N 344.467 1.566 30 40 EDEB Cc1cc(C(=O)NC2CCN(c3nnc(C)c(C)c3C#N)CC2)on1 58192621 WTZRQGPHJWSUHS-UHFFFAOYSA-N 340.387 1.660 30 40 EDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccncc1 57531426 RJSKEBYWJSUWKK-GFCCVEGCSA-N 340.339 1.019 30 40 EDEB CC1CCN(C(=O)[C@@H](C)N2CCN(c3cc(C#N)ccn3)CC2)CC1 29445410 WKIYJUYGUBXHSJ-MRXNPFEDSA-N 341.459 1.722 30 40 EDEB C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 13143655 OLIQXQGAPRVTEO-UHFFFAOYSA-N 326.356 1.047 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(N)cc1 4868851 RVAOADGBAPMWCN-UHFFFAOYSA-N 340.295 1.844 30 40 EDEB N#Cc1csc(CN2CCN(S(=O)(=O)c3cccnc3)CC2)c1 97032674 HKXPARQDZYRAIG-UHFFFAOYSA-N 348.453 1.521 30 40 EDEB CC/N=C(/NC[C@H]1CCCN(C)C1)NC[C@@H]1COc2ccccc2O1 95963849 LEPWSQDAICAYSO-HZPDHXFCSA-N 346.475 1.723 30 40 EDEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc2c(c1)OCO2 408919442 XZTPSTLCOMDHLZ-DPNLBMGJSA-N 336.347 1.802 30 40 EDEB CCn1nccc1C(=O)O/N=C(\N)Cn1nc(C(F)(F)F)cc1C 36612149 MLMHSZDOAWEIFW-UHFFFAOYSA-N 344.297 1.556 30 40 EDEB CCc1nn(C)c(CC)c1CC(=O)Nc1nc2n(c1C#N)CCS2 191898901 WMUHFVJHIPVRSE-UHFFFAOYSA-N 344.444 1.900 30 40 EDEB COCCCNc1cc(C#N)ccc1S(=O)(=O)N[C@H](C)CC#N 1615050938 NNABFKSMPDPNIN-GFCCVEGCSA-N 336.417 1.587 30 40 EDEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 169303992 VKYNYPBNPCWUIW-HWBCMVOSSA-N 327.296 1.575 30 40 EDEB CC(=O)O[C@@H]1C=C(CO)C(=O)[C@H](OC(=O)CC(C)C)[C@@H]1C(C)C 35457734 IVEJMWCGEFICJC-FRFSOERESA-N 326.389 1.650 30 40 EDEB biogenic,in-vitro C=C(C)Cn1c(N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C 532606 NQEUTSKCLNMLAQ-UHFFFAOYSA-N 331.420 1.246 30 40 EDEB O=S(=O)(/N=C(\O)c1ccoc1)N1CCN(Cc2ccccc2)CC1 78707522 QFAQLWQRGJZJEE-UHFFFAOYSA-N 349.412 1.647 30 40 EDEB Cc1sc2[nH]c(CC/C(O)=N/S(C)(=O)=O)nc(=O)c2c1C 75126409 GXPDLHCJSQHJQO-UHFFFAOYSA-N 329.403 1.450 30 40 EDEB C/N=C(/NCCCn1cccn1)NC[C@H](c1ccco1)N1CCCC1 95350564 MEWMJIWGXVXBRZ-MRXNPFEDSA-N 344.463 1.868 30 40 EDEB COc1cccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)c1 96346364 PKLXCSGSVYUYAN-UHFFFAOYSA-N 326.356 1.924 30 40 EDEB C=CCNC(=O)Cn1cc(C#N)c(=O)c2cc(Br)ccc21 69656586 YJGVZPGPIABUCU-UHFFFAOYSA-N 346.184 1.938 30 40 EDEB Cc1occc1CN(C)CC(=O)N1CCN([C@H](C#N)C(C)C)CC1 91541924 QZUFEDZVAWBCSF-QGZVFWFLSA-N 332.448 1.712 30 40 EDEB COc1cc(C#N)ccc1OCCN[C@@H]1CCC[C@@H]1N1CC[C@@H](O)C1 591664344 JFEIDRBUSGBVEA-ZACQAIPSSA-N 345.443 1.523 30 40 EDEB COc1cc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)ccc1O 3182098 WYVKCOUMNUKEEC-WOJGMQOQSA-N 334.397 1.710 30 40 EDEB N#Cc1nc(COc2ccccc2)oc1N1CCC(C(N)=O)CC1 551610 MNXDRHFKKSFUIU-UHFFFAOYSA-N 326.356 1.827 30 40 EDEB Cn1cnnc1Sc1ccc(/C=N/NC(N)=S)cc1[N+](=O)[O-] 59488541 PUXUEVDFPFZVKT-WLRTZDKTSA-N 337.390 1.042 30 40 EDEB CN1C[C@@H](C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)CC1=O 46847733 NDUNDZOPAMUJNQ-HNNXBMFYSA-N 326.400 1.075 30 40 EDEB CCOc1ccnc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)n1 69518360 YKRYZGLFTYVSIU-UHFFFAOYSA-N 337.383 1.709 30 40 EDEB N#CCc1ccc(OC[C@H](O)CN2C(=O)[C@@H]3CCCCN3C2=O)cc1 69736845 WKQWMLSAFRLJRN-ZBFHGGJFSA-N 343.383 1.309 30 40 EDEB C#CC[C@@H](NC(=O)CSc1cccc(Br)c1)C(N)=O 95452169 KFEFDLBXZTXHQI-LLVKDONJSA-N 341.230 1.535 30 40 EDEB Cc1ccc(C(=O)N2CCCN(c3ccccc3C#N)CC2)c(=O)[nH]1 75119954 DHGOOJRGKCXLDA-UHFFFAOYSA-N 336.395 1.908 30 40 EDEB O/C(=N/Cc1nccn1CC(F)(F)F)N1CCN(C2CC2)CC1 329106097 HHTWITVMCGTOML-UHFFFAOYSA-N 331.342 1.639 30 40 EDEB N#Cc1ccc(NCC(=O)N2CCS(=O)(=O)[C@@H]3CCC[C@H]32)cc1 585087015 OCDAENLEOJQDIR-HUUCEWRRSA-N 333.413 1.148 30 40 EDEB Cc1nnsc1C(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1 252552613 UXYQMMHCQUKRDK-XYPYZODXSA-N 344.400 1.628 30 40 EDEB C/N=C(\NCCCCCOC)NC[C@H]1CN(CC(C)C)CCO1 72285639 CWYPKZCJLLHDOO-INIZCTEOSA-N 328.501 1.325 30 40 EDEB CCn1cc(/C=N/N2CC(=O)C(c3nc(C)cs3)=C2N)c(C)n1 13733767 CSBZQQDAOABABF-YAXRCOADSA-N 330.417 1.522 30 40 EDEB CN(C)C(=O)Cc1nc(CSc2ncc(C#N)c(N)n2)cs1 32832009 XDNMKGUDLZKQGV-UHFFFAOYSA-N 334.430 1.310 30 40 EDEB COC(=O)Cc1csc(NC(=O)COc2ccccc2C#N)n1 42137893 WYLBNTNQODVDCM-UHFFFAOYSA-N 331.353 1.748 30 40 EDEB C#CCNC(=O)CN1CCCN(C(=O)c2ccc3[nH]ccc3c2)CC1 79049314 FRHAWGCUCCVBHW-UHFFFAOYSA-N 338.411 1.065 30 40 EDEB CS(=O)(=O)c1cc(-c2ccccc2)c(C#N)c(S(C)(=O)=O)n1 6275342 NWTOPHKVLDOMJI-UHFFFAOYSA-N 336.394 1.427 30 40 EDEB CC1=NNC(=O)/C1=N\Nc1ccc(I)cc1 12575517 YKRCYUMUOUMIPO-UHFFFAOYSA-N 328.113 1.565 30 40 EDEB O=C1COc2ccc(/C(O)=N/S(=O)(=O)C3CCCCC3)cc2N1 58070624 HOIDKFSYHMCWHQ-UHFFFAOYSA-N 338.385 1.985 30 40 EDEB CNS(=O)(=O)Cc1ccc(CNC(=O)N(C)C[C@@H](C)C#N)cc1 44967290 DKSOVUUERZPDFC-LBPRGKRZSA-N 338.433 1.037 30 40 EDEB CCOc1ccc2c(c1)C[C@H](C(=O)[C@H](C#N)C(=O)N1CCCC1)CO2 102762972 JJMOHJHEJOPWOY-HOCLYGCPSA-N 342.395 1.968 30 40 EDEB Cn1ncc2c(N3CC[C@H](CNc4ncccc4C#N)C3)ncnc21 65474087 QURFGNWIKAPQJN-GFCCVEGCSA-N 334.387 1.568 30 40 EDEB C=C(Br)CN1CCN([C@H](C)C(=O)N2CCCC2)CC1 88616208 JYGQHXSBFOEVQT-CYBMUJFWSA-N 330.270 1.524 30 40 EDEB N#C[C@H]1COCCN1Cc1cc2c(cc1Br)OCCO2 81163027 YRLVNHIMUPJZFY-NSHDSACASA-N 339.189 1.945 30 40 EDEB CN(C)CCN(C[C@H]1CCCO1)C(=O)COc1ccc(C#N)cc1 69419022 WVYXVTHXMFUMSQ-QGZVFWFLSA-N 331.416 1.506 30 40 EDEB C=CCNC(=O)[C@H](C)OC(=O)CN1CCN(Cc2ccccc2)CC1 71921291 MMCSLLBCZXSQEM-INIZCTEOSA-N 345.443 1.038 30 40 EDEB COC(=O)CN(CC#N)C(=O)Cc1ccc(Br)cc1C 95995221 LTJRMIMFPAABEC-UHFFFAOYSA-N 339.189 1.825 30 40 EDEB Cc1cc(C)c(CNC(=O)CN(C)c2ccc(C#N)cn2)c(=O)[nH]1 75123604 RLONENYQKKKDQY-UHFFFAOYSA-N 325.372 1.011 30 40 EDEB N#Cc1ccc(CCC(=O)N2CCN(c3ccccn3)C(=O)C2)cc1 1565522599 LJPZQHXUUHPNPA-UHFFFAOYSA-N 334.379 1.761 30 40 EDEB CN(C)c1cc(N=C(O)N2CCN(CC3CCOCC3)CC2)ncn1 329786362 QQFIELVFDMWNAS-UHFFFAOYSA-N 348.451 1.132 30 40 EDEB CCO[C@@H](C)c1nc(Cn2c(=O)c(C#N)cn(CC)c2=O)cs1 96418324 UKNXGOXEMPWMTM-JTQLQIEISA-N 334.401 1.504 30 40 EDEB Cn1cc(C(=O)NC2CCN(Cc3cc(F)ccc3C#N)CC2)cn1 95413131 RFLPCQPLCBLBFW-UHFFFAOYSA-N 341.390 1.825 30 40 EDEB N#CC1(C[C@H](O)CN2C[C@H](O)C[C@H]2c2ccccc2)CCOCC1 599435845 CBGSDPYEHCIHKN-SQNIBIBYSA-N 330.428 1.866 30 40 EDEB CCCNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1 40105594 PQYSARDMIPQBOU-UHFFFAOYSA-N 329.809 1.358 30 40 EDEB Cc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)C)ccc1C#N 78721527 WUSWQXLXBSOCHB-KRWDZBQOSA-N 336.395 1.691 30 40 EDEB C=CCNC(=O)C(=O)Nc1ccc2c(c1)N(C(=O)C(C)C)CCC2 5442152 UZBYUJQRFRARJZ-UHFFFAOYSA-N 329.400 1.863 30 40 EDEB CCc1nnc(N/N=C/c2cc(OC)c3oc(=O)sc3c2)n1N 5719465 CVXKHPQIJHRUIX-GIDUJCDVSA-N 334.361 1.177 30 40 EDEB Cc1nc(N2C[C@H]3CN(c4ccc(C#N)nc4)C[C@@H]3C2)nc(O)c1F 1888869742 BMBDQMOUPHSVPC-VXGBXAGGSA-N 340.362 1.469 30 40 EDEB Cn1cnc2c(N3C[C@@H]4CN(c5ncccc5C#N)C[C@H]4C3)ncnc21 1888897598 OBNXKMKUACMSFO-KBPBESRZSA-N 346.398 1.203 30 40 EDEB N#Cc1ccc(N2C[C@@H]3[C@H](CCN3c3ccn4nccc4n3)C2)nc1 1889148855 UOTSJYSGGWPASF-HUUCEWRRSA-N 331.383 1.711 30 40 EDEB COc1cccc(C(=O)N2CCN(C[C@@H](C#N)CCC#N)CC2)c1 40497402 OUFAPMLUJYORTF-OAHLLOKOSA-N 326.400 1.897 30 40 EDEB N#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)CO3)c1 25694774 KUNQHAVEDSDBLP-UHFFFAOYSA-N 329.337 1.690 30 40 EDEB CCCCCCCCCC[C@@H]1C(=O)O[C@@H](C(=O)O)[C@@]1(O)C(=O)O 104646269 NBMBQDMXBCIEMX-BFQNTYOBSA-N 330.377 1.959 30 40 EDEB biogenic,in-vitro C[C@@H](C(=O)N1CCOCC1)N1CCN(c2ccc(C#N)cc2F)CC1 58323626 JITWLEBHXASNOH-AWEZNQCLSA-N 346.406 1.067 30 40 EDEB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC#N)c(OC)c1 59226982 QCLYISKXTYNAJR-OAHLLOKOSA-N 345.355 1.789 30 40 EDEB Cc1cc(NC(=O)CN2CCN(c3ccc(C#N)cn3)CC2)no1 28754251 PSLZQOVMTVCBRD-UHFFFAOYSA-N 326.360 1.010 30 40 EDEB CC/N=C(/NCCC(=O)N1CCCC1)NCc1ccc(OC)cc1 84668062 PINNGXFANUCINH-UHFFFAOYSA-N 332.448 1.763 30 40 EDEB Cc1ccc(S(=O)(=O)N(CCC#N)CCN2CCOCC2)s1 69599687 PTDWSNVWUXQUHU-UHFFFAOYSA-N 343.474 1.293 30 40 EDEB C[C@@H](O)CN1CCC(CN(C)CCOc2cccc(C#N)c2)CC1 69979396 NCJPJIBKUIHURN-MRXNPFEDSA-N 331.460 1.962 30 40 EDEB COc1ccc([C@@H]2C[C@@H]2/C(O)=N/S(=O)(=O)c2cnn(C)c2)cc1 71892374 ICMNIMBVHKSSTP-KBPBESRZSA-N 335.385 1.878 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(CC(=O)NCCO)cc1 71893749 QYPQNDUMPMWBSW-UHFFFAOYSA-N 341.323 1.910 30 40 EDEB N#Cc1ccsc1N1CC[C@@H](N2CCC[C@H](CCC(N)=O)C2)C1=O 97013141 IRAUCFQQRKKRCL-TZMCWYRMSA-N 346.456 1.703 30 40 EDEB CC[C@@H](CN/C(=N/C)NC[C@H]1CN(C)CCN1C)Oc1ccccc1 88827764 WJKIUBAHUSLYFY-IRXDYDNUSA-N 347.507 1.255 30 40 EDEB N#Cc1ccc(NC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cc1Cl 75094187 DKDVTPUWJPOQTE-HUUCEWRRSA-N 334.807 1.884 30 40 EDEB O=C(O)COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409408762 ZGVMMFLLERJQEN-GVAFMPQTSA-N 340.335 1.291 30 40 EDEB COC(=O)Nc1cccc(/C(O)=N/S(=O)(=O)N2CCCCC2)c1 78411353 NHGKUCZMUFKUMO-UHFFFAOYSA-N 341.389 1.900 30 40 EDEB C=CCN1CCCN(C(=O)c2c(Br)cnn2CC)CC1 72252522 LVQNHNLMQNRNEC-UHFFFAOYSA-N 341.253 1.999 30 40 EDEB N#Cc1ccc(NCC(=O)N[C@@H](CO)[C@H](O)C2CCCCC2)cc1 585128864 PKSMCKNXLHINLY-FUHWJXTLSA-N 331.416 1.388 30 40 EDEB Cc1nn(C)c(NC(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c1C#N 585125006 CUASKLOGOCLJMA-NSHDSACASA-N 333.392 1.796 30 40 EDEB C[C@@H]1[C@@H]2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)[C@@]1(C(=O)O)C2 596038396 IOHPOAPXCWIGOD-CMCSKWMBSA-N 342.323 1.320 30 40 EDEB COc1cc([C@H](C#N)NNc2nc(C)cc(=O)[nH]2)cc(OC)c1OC 16958270 WGFRPDJDLIBSHF-NSHDSACASA-N 345.359 1.286 30 40 EDEB Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCN(C)CC1 201296368 HNFFWAOKXLAPPN-UHFFFAOYSA-N 344.264 1.682 30 40 EDEB CC(=O)Nc1ccc(/C=N/NC(=S)N[C@@H]2CN3CCC2CC3)cc1 5431600 HYRFGBGTRZFUDR-VHWUNXFSSA-N 345.472 1.537 30 40 EDEB Cc1nnc2ccc(N3C[C@@H]4CN(c5cccnc5C#N)C[C@@H]4C3)nn12 1888879464 GYWCFQLDYDSWQH-OKILXGFUSA-N 346.398 1.272 30 40 EDEB COc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc2c1OCCO2 23715353 MGURTFOWHSNIJZ-CWDCEQMOSA-N 344.319 1.695 30 40 EDEB N#Cc1cc2c([nH]c1=O)CCN(C(=O)c1ccc(Br)o1)C2 225683012 PWFIGADCVMUWNP-UHFFFAOYSA-N 348.156 1.801 30 40 EDEB C#CCNC(=O)CN1CCCN(C(=O)c2ccc(Cl)s2)CC1 78497470 WKKZFNLITNOKCZ-UHFFFAOYSA-N 339.848 1.299 30 40 EDEB C[C@@H](NC(=O)[C@@H]1CCCCN1S(C)(=O)=O)c1ccc(C#N)cc1 26124145 IGLCUJRVAWZIQK-DOMZBBRYSA-N 335.429 1.550 30 40 EDEB N#Cc1cnn(C(=O)c2cc(Br)c3c(c2)OCCO3)c1N 58355665 SZMLEZNSEOPERI-UHFFFAOYSA-N 349.144 1.559 30 40 EDEB CON(C)C[C@H](O)Cn1cc(NC(=O)Nc2ccc(C#N)cc2)cn1 72291878 JEISQLFWLLCOSP-HNNXBMFYSA-N 344.375 1.253 30 40 EDEB O=[N+]([O-])c1ccccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1 6222262 UWQANCZBQCAXLW-GIJQJNRQSA-N 346.322 1.807 30 40 EDEB CS[C@H]1C(C(=O)C2CC2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1 62716372 DABDRNOXDBZKGC-QFYYESIMSA-N 339.413 1.447 30 40 EDEB N#Cc1c(NC(=O)C[C@@H]2SC(=N)NC2=O)sc2c1CCCC2 5829932 UIQLTFGWNIGNAW-JTQLQIEISA-N 334.426 1.994 30 40 EDEB CCCC/N=C(/NCCCCN1CCOCC1)NC[C@@H]1CCCO1 71905209 DCWRUSCQMZDJHI-KRWDZBQOSA-N 340.512 1.613 30 40 EDEB O=C(O)c1ccccc1/C=N\NC(=S)N[C@@H]1CN2CCC1CC2 34714609 TYIIYEFESLNGSO-KDVQLTRESA-N 332.429 1.277 30 40 EDEB C#CC[C@@H](NC(=O)COCc1ocnc1C(=O)OC)c1ccccc1 585123531 HCTZRUGCUGKKCX-CQSZACIVSA-N 342.351 1.859 30 40 EDEB CN([C@H](CC(N)=O)C(F)(F)F)S(=O)(=O)c1cccc(CC#N)c1 1615550808 MLASIAFVEBWJRH-LLVKDONJSA-N 349.334 1.179 30 40 EDEB C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21 257053067 KHSCYOFDKADJDJ-WBAHDQRJSA-N 346.379 1.058 30 40 EDEB endogenous,in-man C=C(Br)CN(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 252487570 ZADRLXDFNFCFMU-NWDGAFQWSA-N 338.267 1.563 30 40 EDEB Cc1ccc(C(=O)NC2CCN(CC(=O)N(C)CCC#N)CC2)o1 51097380 TYEJBXTVGRDJLN-UHFFFAOYSA-N 332.404 1.154 30 40 EDEB N#Cc1cccnc1N1CCN(S(=O)(=O)N2CCCCCC2)CC1 32888319 AOGQAIQRKLIBFT-UHFFFAOYSA-N 349.460 1.196 30 40 EDEB COc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)c(OC)c1 419945 HMCFFWGLVZCXEK-UHFFFAOYSA-N 345.384 1.678 30 40 EDEB Cc1nn(Cc2csc(-c3cnn(C)c3)n2)c(=O)c(C#N)c1C 47171941 GIESNJVPEZTBKX-UHFFFAOYSA-N 326.385 1.637 30 40 EDEB CCOC(=O)c1sc(/N=C(\O)CN2CCN(CC)CC2)nc1C 23253927 TWVCDWSWGQJKAY-UHFFFAOYSA-N 340.449 1.854 30 40 EDEB C=CCN(CC(=O)NCc1ccc(OC)cc1)C(=O)c1csnn1 4388893 XQVZHTALNJRQSB-UHFFFAOYSA-N 346.412 1.491 30 40 EDEB C=CCn1c(SCC(=O)NC(=O)NCC)nnc1-c1ccncc1 6852540 FMHMMCZHDWJVKL-UHFFFAOYSA-N 346.416 1.464 30 40 EDEB CCC[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(O)NC2=O 102686866 WOGGNUSPRWNNDB-HIRMHNASSA-N 334.379 1.952 30 40 EDEB N#CCN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 26480461 GNDVRLYFMMKQMB-UHFFFAOYSA-N 344.234 1.279 30 40 EDEB Cn1c(=O)c2c(nc(N/N=C/C=C/c3ccccc3)n2C)n(C)c1=O 3766672 HEOGNAHQOOMXDG-PFMZDYLOSA-N 338.371 1.082 30 40 EDEB N#CC1(C(=O)N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)CCC1 96005297 PEIQVRODXWGSRS-CQSZACIVSA-N 339.461 1.533 30 40 EDEB N#Cc1ccc(C(=O)N2CCN(c3ccncc3Cl)CC2)nc1 95437774 IFZQYOYSZAYBGD-UHFFFAOYSA-N 327.775 1.964 30 40 EDEB CCS(=O)(=O)NCCCN/C(=N/C)N(C)Cc1ccccc1 84811593 JRGRJANAHJAKKB-UHFFFAOYSA-N 326.466 1.023 30 40 EDEB CC(C)(C)[C@H](C#N)NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 75094356 KEGFNXSKDBRHMI-UGSOOPFHSA-N 342.399 1.508 30 40 EDEB COc1cc(C(=O)O[C@@H]2CCCC[C@H]2C#N)ccc1OCC(N)=O 78612174 LBKSGBAVFHKYLG-QWHCGFSZSA-N 332.356 1.798 30 40 EDEB C=CCNS(=O)(=O)c1ccc(OCC(=O)N(C)C)c(Cl)c1 226743843 WRSCTRLFRRIEAY-UHFFFAOYSA-N 332.809 1.271 30 40 EDEB N#Cc1ccc(C(=O)N2CCc3ncc(Cn4cccn4)n3CC2)cc1 96196965 WHOHZVUVUAMEPP-UHFFFAOYSA-N 346.394 1.698 30 40 EDEB C#CC[C@H](NC(=O)[C@@H](C)Cc1ccc(Br)cc1)C(N)=O 96487455 GVFQTVJSNKGDBC-GWCFXTLKSA-N 337.217 1.621 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN[C@@H](C)C2CCOCC2)CC1 97230685 OJOMMXGPQQEJAP-DOTOQJQBSA-N 336.480 1.083 30 40 EDEB COc1ccc(OC)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1 105198 ZYUMSTOKYLQFMO-LICLKQGHSA-N 345.380 1.776 30 40 EDEB COc1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101334771 YYDKCTVTWITPBU-NLDVWJBCSA-N 340.426 1.317 30 40 EDEB N#Cc1ccc(CN2CCN(c3cc(Cl)nc(N)n3)CC2)cc1 24056515 MJYWSQKMXFUBAW-UHFFFAOYSA-N 328.807 1.906 30 40 EDEB N#CCCN(Cc1cccnc1)C(=S)NCCN1CCOCC1 12564634 ZMIZALGGSOAIEX-UHFFFAOYSA-N 333.461 1.004 30 40 EDEB CCNC(=S)N/N=C/c1ccc(OCC(=O)OC)c(OC)c1 107926436 YGSKWVGDZIAVRK-LZYBPNLTSA-N 325.390 1.065 30 40 EDEB COc1ccc(/C=N/n2c(C)nn(CN3CCOCC3)c2=S)cc1 28114139 SMGHRHWOHZBYPF-GZTJUZNOSA-N 347.444 1.903 30 40 EDEB CNC(=O)CN1CCC(CN(C)c2ccc([N+](=O)[O-])c(C#N)c2)CC1 97144914 VJKQJMVACCKVQS-UHFFFAOYSA-N 345.403 1.361 30 40 EDEB CN(C)[C@H](CNC[C@@H]1CNc2c(C#N)cnn2C1)c1cccs1 65593683 WTMDVUAHXIEDII-TZMCWYRMSA-N 330.461 1.750 30 40 EDEB COc1ccc2cc(CN(C)C(=O)Cn3cnc(C#N)n3)ccc2c1 14144210 WQFLYZHLSNGTLM-UHFFFAOYSA-N 335.367 1.970 30 40 EDEB N#CCc1ccc(NC(=O)C(=O)NCc2cn3c(n2)CCCC3)cc1 65623546 MUGRJTQAFJXBCV-UHFFFAOYSA-N 337.383 1.540 30 40 EDEB CN(C)S(=O)(=O)c1ccc(=O)n(CCOc2ccc(C#N)cc2)c1 16117575 VQJCKMSCRIDSNS-UHFFFAOYSA-N 347.396 1.049 30 40 EDEB Cc1nc2ncnn2c(O)c1/N=C/c1ccc(N2CCOCC2)cc1 16249419 QLILSSJTWKXWIB-VCHYOVAHSA-N 338.371 1.726 30 40 EDEB Cc1cccnc1CN/C(=N\CCN1CCOCC1)NCCC(C)C 81752984 ZFNBUVAZLISREZ-UHFFFAOYSA-N 347.507 1.804 30 40 EDEB N#CCC[C@H](C#N)CN1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1=O 195555976 AUCCAHGUNMKOEU-ZACQAIPSSA-N 336.395 1.547 30 40 EDEB CCOC(=O)c1nn(CCC#N)c(N)c1I 95094683 KKZIKEZLVPTMHZ-UHFFFAOYSA-N 334.117 1.160 30 40 EDEB N#Cc1ccc(NCC(=O)NCCS(=O)(=O)C(F)(F)F)cc1 585127937 NMMZJVIEVLOIME-UHFFFAOYSA-N 335.307 1.021 30 40 EDEB Cc1nnc(N/N=C/c2ccc(N(C)C)c(Br)c2)n1N 5337953 LBIYFVPNVXVVBV-VIZOYTHASA-N 338.213 1.575 30 40 EDEB CC(=O)/N=C1\NC(=O)/C(=C/c2cn(CC(=O)O)c3ccccc23)S1 3670701 SURTXOHGWKUIRB-MLPAPPSSSA-N 343.364 1.832 30 40 EDEB COc1ccc([C@@H]2[C@H](C)[C@]3(O)C[C@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 100096026 LSFCELFCWAUWCH-YURQEKFMSA-N 336.351 1.181 30 40 EDEB O=C1C2=C(Nc3nnnn3[C@H]2c2ccc(O)c(O)c2)c2ccccc21 12349192 AJXJBPANLZAJJE-HNNXBMFYSA-N 333.307 1.707 30 40 EDEB CS[C@H]1C(C(=O)C2CC2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1 62716374 DABDRNOXDBZKGC-HWPZZCPQSA-N 339.413 1.447 30 40 EDEB COc1ccc(CCN/C(=N/C2CC2)NCCn2ccnc2)cc1 73982945 ZDFIQZCTUQGMMM-UHFFFAOYSA-N 327.432 1.832 30 40 EDEB C[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(N)=O)cc1 5507120 BQOBMPHWOZJQON-NSHDSACASA-N 337.335 1.841 30 40 EDEB CC[C@H](CN/C(=N/C)NC[C@@H]1CN(C)CCN1C)Oc1ccccc1 88827763 WJKIUBAHUSLYFY-IAGOWNOFSA-N 347.507 1.255 30 40 EDEB C=CCS(=O)(=O)/N=C(\O)[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1 89286995 ZGMGLSFTJHAGQY-CQSZACIVSA-N 336.413 1.816 30 40 EDEB CCN1CCN(C[C@H](C)CNC(=O)CCc2ccc(C#N)cc2)CC1 75572751 WCFMLQBPKOXXNV-QGZVFWFLSA-N 342.487 1.881 30 40 EDEB C=CC/N=C(/NCCCCN(C)C(C)C)N1CCN(C(C)=O)CC1 75583199 MJOXSSLGGCYPJE-UHFFFAOYSA-N 337.512 1.403 30 40 EDEB CCOc1cc(/C=N/n2c(C)nnc2S)ccc1OCC(=O)O 408865003 BONTTZPLWZMHHY-VIZOYTHASA-N 336.373 1.620 30 40 EDEB N#Cc1cccnc1NC[C@H]1CCN([C@@H](C(N)=O)c2ccccc2)C1 65475331 PIGJNFIRBBJHHK-RHSMWYFYSA-N 335.411 1.914 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NC[C@@H]1COC2(CCCC2)O1 4941434 HZVSZIZUROAPBP-CYBMUJFWSA-N 329.356 1.299 30 40 EDEB COCCOCCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 40528070 YHCABGYVORQVQP-UHFFFAOYSA-N 332.809 1.543 30 40 EDEB N#Cc1cccc(OCC(=O)N[C@@H]2CCCN(c3ncccn3)C2)c1 40553715 VTZFIPJLPNFCJM-OAHLLOKOSA-N 337.383 1.512 30 40 EDEB CCCc1cc(C(=O)N2CCCN(c3ncccc3C#N)CC2)[nH]n1 56353157 ZMTKYYKRYXXLLN-UHFFFAOYSA-N 338.415 1.981 30 40 EDEB Cc1ccccc1N1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@@H]21 101312080 IAVVNUNBOWENTN-LTUGMUNRSA-N 349.437 1.510 30 40 EDEB CC(C)[C@@H]1CN(CC(F)(F)F)CCN1CC(=O)N(C)CCC#N 95468496 LQYCDBATWXOGTR-ZDUSSCGKSA-N 334.386 1.563 30 40 EDEB CS(=O)(=O)N[C@H]1CCCN(C(=O)/C=C/c2cccc(C#N)c2)C1 29203418 RXSLLYDJSMFTDR-KIUWMYQTSA-N 333.413 1.112 30 40 EDEB CN(CCC#N)C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2 16339548 RWCOPFCOHKDKGZ-HNNXBMFYSA-N 329.400 1.967 30 40 EDEB COCC[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(C)o1 95465748 RPSWBIXSUMQKBG-GFCCVEGCSA-N 332.360 1.047 30 40 EDEB CN(C[C@@H](c1cccs1)N1CCOCC1)c1nccnc1C#N 72276387 IBCWWHHSYSYNFB-AWEZNQCLSA-N 329.429 1.919 30 40 EDEB CCc1nnc2n1C[C@H](N[C@H](C)C(=O)NC1(C#N)CCCCC1)CC2 97199542 KDOGZTQTIFPCSE-ZIAGYGMSSA-N 344.463 1.476 30 40 EDEB CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@@H](O)[C@H]1O 38140828 LWZFANDGMFTDAV-JOCBIADPSA-N 346.464 1.932 30 40 EDEB in-man C#C[C@@H]1COCCN1C(=O)[C@@H]1CC(=O)N(c2ccc(F)c(F)c2)C1 583651016 FGEIUMZRKQDBOK-VXGBXAGGSA-N 334.322 1.178 30 40 EDEB C[C@@H](NCc1nnc2n1CCCC2)C(=O)NC1(C#N)CCCCC1 72299710 YQWLRYFQHRQPDF-CYBMUJFWSA-N 330.436 1.435 30 40 EDEB CN1/C(=C(\O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O 12503102 WZWYJBNHTWCXIM-RAXLEYEMSA-N 337.382 1.799 30 40 EDEB world C=CCN1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 15972592 LNSZCHNPWZTODN-XLPNERPQSA-N 339.395 1.249 30 40 EDEB C=CCN1CCN([C@H](CCC)c2nnnn2C[C@@H]2CCCO2)CC1 19501886 MSYOBYFZGNDBPO-JKSUJKDBSA-N 334.468 1.497 30 40 EDEB O=C1CN(c2ccccc2)C(=O)CN1/N=C/c1ccc(O)c(O)c1 1611044 QSQQIGQDXRDAPH-GIJQJNRQSA-N 325.324 1.307 30 40 EDEB Cc1ccc(C#N)c(N2CCO[C@@H](C(=O)N3CCSCC3)C2)n1 1889096186 BVYIMGCONRHBJD-CQSZACIVSA-N 332.429 1.042 30 40 EDEB N#CCC[C@H](C#N)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1 24590770 LHQOWQSJRNEPDM-OAHLLOKOSA-N 343.406 1.825 30 40 EDEB N#Cc1ccc(OC[C@@H]2CO[C@@H]3CN(C(=O)C4(F)CC4)C[C@H]23)cc1 1565552857 ZDSRQERDCBFUBZ-FVQBIDKESA-N 330.359 1.913 30 40 EDEB COCc1cc(C)n(CC(=O)Nc2ccccc2OC)c(=O)c1C#N 582978 XVOOGPXKSSQSFS-UHFFFAOYSA-N 341.367 1.822 30 40 EDEB S=C(NCCN1CCOCC1)N/N=C1/CCCc2ccccc21 105504553 NGKVKJBLRSROJL-MNDPQUGUSA-N 332.473 1.523 30 40 EDEB Cc1nn(C)c(C)c1C(=O)N1CCCN(c2ncccc2C#N)CC1 56352880 MMRSISRCONJKRT-UHFFFAOYSA-N 338.415 1.656 30 40 EDEB N#Cc1ccc(CN2CCCN(C[C@H](O)Cn3cccn3)CC2)cc1 48230351 AEYBOZZERKOZMQ-IBGZPJMESA-N 339.443 1.324 30 40 EDEB N#Cc1ccc(-c2cccs2)nc1SCC1=C[C@H](O)N[C@H](O)N1 103769515 CSLANQRPNKNDPC-DZGCQCFKSA-N 346.437 1.445 30 40 EDEB CC(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 36308168 OGKJPVPAWKNRTN-UHFFFAOYSA-N 346.456 1.601 30 40 EDEB C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(CC(C)C)c(=O)n1C 10332960 WXKAIUIMULWMFB-UHFFFAOYSA-N 344.419 1.325 30 40 EDEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNC(C)(CO)CO)[C@H]3C[C@H]12 4040925 ZPFGPEQHANNUMR-XSDHEKCYSA-N 337.460 1.634 30 40 EDEB biogenic COc1cc(OC)cc(C(=O)N[C@H](C(=O)O[C@H](C)C#N)C(C)C)c1 6560346 CBSDZHIYKUOWQC-ABAIWWIYSA-N 334.372 1.913 30 40 EDEB Cc1cc(CO/N=C(/N)c2cccc(CN3CCOCC3)c2)on1 84124361 XOKYHYCDQWTYNU-UHFFFAOYSA-N 330.388 1.652 30 40 EDEB CCN(C1CCN(c2ccc(Cl)c(C#N)n2)CC1)S(C)(=O)=O 76063355 DTSNMMPTPNHFBH-UHFFFAOYSA-N 342.852 1.857 30 40 EDEB O=[N+]([O-])c1ccc(O)c(/C=N/NS(=O)(=O)c2ccc(F)cc2)c1 16952841 BLXMPTQIVIBIEP-OVCLIPMQSA-N 339.304 1.752 30 40 EDEB C=C(C)Cn1c(N2C[C@H](C)C[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C 808482 AAUAXYVXUBOEJQ-VXGBXAGGSA-N 331.420 1.482 30 40 EDEB COc1cccc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])c1 100254657 ODXPHWKAPXKZOB-WCQYABFASA-N 346.343 1.495 30 40 EDEB C#Cc1cccc(NC(=O)c2cc(S(=O)(=O)NCCOC)c[nH]2)c1 78869734 ALHRELJYOITBJE-UHFFFAOYSA-N 347.396 1.173 30 40 EDEB CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C#N)cc1 24244067 DOWYHXUINAFHAW-UHFFFAOYSA-N 335.429 1.628 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccnc1N(C)C 47975932 UFTHSWCSSDTCOB-UHFFFAOYSA-N 339.399 1.896 30 40 EDEB CC(C)(C#N)C(=O)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1 58282069 NSJLJCQIZWBNGN-UHFFFAOYSA-N 348.834 1.655 30 40 EDEB CCOC(=O)Cc1cc(=O)[nH]c(/N=C(/N)Nc2ccccc2C)n1 20555677 BDQMIQWDEJYOJA-UHFFFAOYSA-N 329.360 1.242 30 40 EDEB N#Cc1ccnc(N2CCN(C[C@H](O)COCc3ccco3)CC2)c1 65430482 HAJKFZOTQRNKRM-INIZCTEOSA-N 342.399 1.246 30 40 EDEB N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 4558339 ORZDOVXEOCHZNK-SOUVJXGZSA-O 337.315 1.003 30 40 EDEB N#Cc1cccc(S(=O)(=O)N(CCC(N)=O)c2ccc(F)cc2)c1 70008163 HLSUONYJJGDAJL-UHFFFAOYSA-N 347.371 1.768 30 40 EDEB Cc1cc(C)n(C[C@@H]2CN(CC(=O)NC3(C#N)CCCC3)CCO2)n1 69349957 CVTXOVUCDDUWRN-INIZCTEOSA-N 345.447 1.153 30 40 EDEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)cc1 17072518 OONQTJXYRXTCFE-CXUHLZMHSA-N 349.368 1.369 30 40 EDEB COc1ccc(CN2C[C@@H](C(=O)n3ncc(C#N)c3N)CC2=O)cc1 69511931 NRAJCFUYASZJRX-LBPRGKRZSA-N 339.355 1.034 30 40 EDEB CN1CCN([C@@H]2COC3(CCN(c4ccc(C#N)cc4)CC3)C2)CC1 96074167 DYVQYTCCGCGKCP-IBGZPJMESA-N 340.471 1.934 30 40 EDEB Cn1ccnc1[C@@H]1OCC[C@H]1CNS(=O)(=O)c1cccc(C#N)c1 595343541 HUPWCESNUNJTOZ-DZGCQCFKSA-N 346.412 1.348 30 40 EDEB N#Cc1ccccc1OC[C@@H](O)CN[C@@H](CO)c1c(F)cccc1F 599357888 XVEWYJVCKPOHLY-BBRMVZONSA-N 348.349 1.899 30 40 EDEB CC(=O)/C(=C/N1C(=O)CC(=O)N=C1S)C(=O)Nc1ccccc1 5601683 UWBXQPFWMMBWRS-FLIBITNWSA-N 331.353 1.143 30 40 EDEB C[C@H](Cn1cccn1)NC(=O)C(=O)Nc1ccc(Cl)c(C#N)c1 41739118 OSMJYJNSOMCIJW-SNVBAGLBSA-N 331.763 1.552 30 40 EDEB C#CCNC(=O)CN1CCCN(C(=O)c2ccc(C)c(Cl)c2)CC1 79049302 CNSUCQYDTOGGHB-UHFFFAOYSA-N 347.846 1.546 30 40 EDEB Cc1ccc(NCC(=O)NC2(C#N)CCCC2)cc1-n1cnnn1 25742993 OGQZFHMHZJLJSB-UHFFFAOYSA-N 325.376 1.335 30 40 EDEB C=CC/N=C(\NCCCn1ccnc1C)NC[C@H](C)N1CCOCC1 95350569 OPYBXDZLGHZDGD-INIZCTEOSA-N 348.495 1.024 30 40 EDEB N#Cc1cccc(OCCN2C(=O)c3ccccc3S2(=O)=O)c1 58265083 LNPXCTGBYVKTAO-UHFFFAOYSA-N 328.349 1.782 30 40 EDEB C[C@H](OC[C@H](O)CNC(=O)c1ccc(C#N)cn1)c1ccccc1 95393951 PYSLCTNJQKFXMY-XJKSGUPXSA-N 325.368 1.822 30 40 EDEB N#CC1(NC(=O)CN2CCN(c3ccccn3)CC2)CCCCC1 6553498 DGISDPWUNHJZNE-UHFFFAOYSA-N 327.432 1.546 30 40 EDEB N#Cc1cc(C(=O)OC[C@@H]2CN(Cc3ccccc3)CCO2)c[nH]1 97049028 IBMQJYWSZDGZRQ-KRWDZBQOSA-N 325.368 1.944 30 40 EDEB CCN(C)c1ccc(CNS(=O)(=O)N(C)CCC#N)cc1F 71921633 LMDIJGGZXDOOAX-UHFFFAOYSA-N 328.413 1.462 30 40 EDEB CC/N=C(/NCc1csc(N(C)C)n1)N1CC[C@@H](COC)C1 95965048 XEMWEJANKVFUDI-GFCCVEGCSA-N 325.482 1.643 30 40 EDEB Cc1nc(Sc2ccc(/C=N/NC(N)=S)cc2[N+](=O)[O-])n[nH]1 409191380 GEYSWERIMKQWOW-WLRTZDKTSA-N 337.390 1.340 30 40 EDEB C[C@@H](NC(=O)N1CCN(c2cc(C#N)ccn2)CC1)c1ccccn1 26184180 UXQOEOYOWQZAGT-CQSZACIVSA-N 336.399 1.941 30 40 EDEB Cc1c(C/N=C(/O)N2CCS(=O)(=O)CC2)n(C)c2ccccc12 329790640 CYAZFQDTXGSNGW-UHFFFAOYSA-N 335.429 1.631 30 40 EDEB N=C(O)N1CCC[C@H]1/C(O)=N/[C@H]1CCCN(c2cccnc2)C1=O 329692835 ATMMKCFUGRAWJC-STQMWFEESA-N 331.376 1.491 30 40 EDEB C#CCN1CCC(C(=O)Nc2ccc3c(c2)CCC(=O)N3C)CC1 69844406 GAJFBIMNZNHSGD-UHFFFAOYSA-N 325.412 1.879 30 40 EDEB Cc1onc(CC(=O)N2CCC[C@@H]2c2ccc(N(C)C)nn2)c1C#N 591658468 WSCTWBAFMYLMDD-OAHLLOKOSA-N 340.387 1.617 30 40 EDEB CCOc1cc(/C=N/Nc2nnc(S)n2N)c(Cl)cc1O 6464382 FYLWXBPXBMHQOM-LHHJGKSTSA-N 328.785 1.484 30 40 EDEB CCOc1ccc(/C=N/n2c(SC)nnc(C)c2=O)cc1OC 18193355 ZNCBTOUHDPGSDH-CXUHLZMHSA-N 334.401 1.958 30 40 EDEB C#CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)[C@H]1CCc2ccccc21 52828144 LILJYAJRKBBDEK-INIZCTEOSA-N 333.395 1.779 30 40 EDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 86053416 NMZQHZOPHZNZCX-VVMFYBRISA-N 342.417 1.837 30 40 EDEB Cc1nc(C)n(C[C@H]2CCCN(CC(=O)N[C@](C)(C#N)C3CC3)C2)n1 106783156 GPTCLPPVZLTQRL-MAUKXSAKSA-N 344.463 1.415 30 40 EDEB C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)c2ccccn2)c1 63449153 VCMMWRUIHPJOSU-UHFFFAOYSA-N 349.390 1.569 30 40 EDEB CC/N=C(\S)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 2626991 JGBFLXRTQSYUHS-MDWZMJQESA-N 339.486 1.910 30 40 EDEB CCc1nnc(NCCCN2CCC[C@@H](C(N)=O)C2)c(C#N)c1CC 95412021 JFWWGEZAKHCWQW-CYBMUJFWSA-N 344.463 1.472 30 40 EDEB N#Cc1ccc(F)c(CNC(=O)N2CC[C@](O)(C(F)(F)F)C2)c1 81500068 GZZPKOGRUCOWSB-CYBMUJFWSA-N 331.269 1.906 30 40 EDEB N#Cc1cccc(CS(=O)(=O)N[C@H]2c3ccccc3C[C@H]2O)c1 96483464 RSNQFFZVTMAIKL-SJORKVTESA-N 328.393 1.636 30 40 EDEB Cc1noc(C)c1S(=O)(=O)/N=C(\O)CN(C)C(=O)OC(C)(C)C 84025694 HHNHTQVKQANQHS-UHFFFAOYSA-N 347.393 1.804 30 40 EDEB C=CCc1cc(C(=O)NC[C@@H]2CC[C@@H](C(N)=O)O2)cc(OC)c1OC 89424170 PRFMKDVEPOUGBG-KBPBESRZSA-N 348.399 1.195 30 40 EDEB Cc1n[nH]c([C@@H]2CN(CCCOc3ccc(C#N)cc3)CCO2)n1 76048211 XYQFGFDJDPJFAN-INIZCTEOSA-N 327.388 1.827 30 40 EDEB CCN1CCN(c2ccc(C(=O)N[C@@]3(C#N)CCSC3)cc2)CC1 76082764 XJUIGCDWZBDVOS-GOSISDBHSA-N 344.484 1.958 30 40 EDEB COC[C@@H](O)COc1ccc(C#N)cc1I 225577033 GXAINSMNRGGFDC-SECBINFHSA-N 333.125 1.549 30 40 EDEB C=CCc1ccccc1OC[C@H](O)CN1C(=O)[C@@H]2CCCN2C1=O 44891900 YZDFTIVKHZCMHO-CABCVRRESA-N 330.384 1.581 30 40 EDEB Cc1nc(C#N)c(N2CCN(C(=O)CN(C)[C@@H](C)C(C)C)CC2)o1 30150668 YYUWZQYNWXTIAU-ZDUSSCGKSA-N 333.436 1.480 30 40 EDEB C=C(C)C(=O)N1CCC[C@@]2(CCCN(CC(=O)N3CCCC3)C2)C1 2056224076 CQVFRMBCPCPSTB-LJQANCHMSA-N 333.476 1.890 30 40 EDEB Cc1ccc(=O)n(CC2CN(c3nc4c(cc3C#N)COCC4)C2)n1 585603525 YPJIQPCXSSGEJK-UHFFFAOYSA-N 337.383 1.028 30 40 EDEB Cc1nc(NC(=O)Cc2c(C)nc3c(C#N)cnn3c2O)sc1C 40114872 OYUKKGPUGHGEPO-UHFFFAOYSA-N 342.384 1.870 30 40 EDEB CC(C)c1nnc(/N=C(\O)CN(C)[C@H]2CCS(=O)(=O)C2)s1 40501027 JOUVNYSBKHMBPL-VIFPVBQESA-N 332.451 1.368 30 40 EDEB N#Cc1cccnc1NCc1ccc(C(=O)N2CCNC(=O)C2)cc1 52407715 HKFBPBNBDOMLHG-UHFFFAOYSA-N 335.367 1.137 30 40 EDEB CCn1c(=O)c(/C(C)=N/CCN2CCOCC2)c(O)c2ccccc21 101156846 HFSDJZWSVAABFB-XSFVSMFZSA-N 343.427 1.868 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCCN([C@H]3CCOC3)CC2)cc1 1565522440 IEHXCIZFSIWIAD-HNNXBMFYSA-N 335.429 1.044 30 40 EDEB COCCN(CCC#N)S(=O)(=O)N1CCSC(C)(C)CC1 225712239 UOMFQSOYZYLTIA-UHFFFAOYSA-N 335.495 1.311 30 40 EDEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](C(=O)NC3CCC3)C2)c1 575404222 MESDUXHMRBZXAM-KRWDZBQOSA-N 349.394 1.621 30 40 EDEB CN(C)c1nc(N/N=C/c2cccc(F)c2)nc(N2CCOCC2)n1 4402306 REDMMBZLRIUZIP-WOJGMQOQSA-N 345.382 1.359 30 40 EDEB N#Cc1ncccc1N1CCO[C@@H](C(=O)N2CCC(F)(F)CC2)C1 2298042704 JCUKDFVGNNZVLV-CQSZACIVSA-N 336.342 1.416 30 40 EDEB N#Cc1ccccc1CN1CCN(c2nnnn2-c2ccccc2)CC1 26202094 ODSNDFMZYQZQFH-UHFFFAOYSA-N 345.410 1.856 30 40 EDEB C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1 56140053 JACFASNVNDJMBH-LBPRGKRZSA-N 333.406 1.190 30 40 EDEB N#CCCN(Cc1cccnc1)C(=O)c1ccc(-n2cnnn2)cc1 58290555 TZJYEYVLAPZLQM-UHFFFAOYSA-N 333.355 1.613 30 40 EDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2636584 PQSYWRQTCLVFEV-LLVKDONJSA-N 345.380 1.612 30 40 EDEB C=CCNC(=O)[C@H](C)N1CCN(C(=O)Cc2ccccc2C)CC1 65605226 HGSPCFNNKUVCSQ-INIZCTEOSA-N 329.444 1.372 30 40 EDEB CC(C)C(=O)N[C@H]1CCCN(C(=O)C(=O)Nc2cccc(C#N)c2)C1 65623349 BZMMEKBWSQHLPB-HNNXBMFYSA-N 342.399 1.260 30 40 EDEB CN(CCC#N)C(=O)CN(C)[C@@H]1CCN(c2ccccc2Cl)C1=O 69776265 WKRBCJNMTWULRD-OAHLLOKOSA-N 348.834 1.749 30 40 EDEB Cc1oc(C(=O)NCC#Cc2ccccc2)cc1S(=O)(=O)N(C)C 89536599 BOATVADXCXEUOB-UHFFFAOYSA-N 346.408 1.620 30 40 EDEB COCCN1CCN(S(=O)(=O)c2cc(C#N)ccc2C)C[C@H]1C 117369309 KJYYSGUVERELOH-CQSZACIVSA-N 337.445 1.208 30 40 EDEB N#Cc1ccc(N2CC[C@@H](N3CCC(n4cncn4)CC3)C2=O)cc1 69625862 MDJLZZBSVHRCGS-QGZVFWFLSA-N 336.399 1.592 30 40 EDEB N#Cc1ccsc1NC(=O)CN1CCC[C@@H](Cn2cncn2)C1 69628365 NBGFTRPJGVVBDB-GFCCVEGCSA-N 330.417 1.562 30 40 EDEB CN(CCC#N)C(=O)CCn1cnc2c(cnn2C(C)(C)C)c1=O 13516609 HOOWXTBPUVABTI-UHFFFAOYSA-N 330.392 1.110 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccco1)n1cccn1 575614547 WJRKFWOUOSHECQ-OAHLLOKOSA-N 349.350 1.692 30 40 EDEB Cc1ccc(N2N=C(C(=O)NCc3cccc(C#N)c3)NCC2=O)cc1 40516621 BRPXEMODXBCNSB-UHFFFAOYSA-N 347.378 1.433 30 40 EDEB CN(CC(=O)NCCC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 52638616 OKFNFPBWOGREDF-ZFWWWQNUSA-N 342.226 1.913 30 40 EDEB N#C[C@@H](C(=O)NC[C@H]1CCCO1)C(=O)c1ccccc1OC(F)F 103502337 IPQDAWOHHLQUSB-ZYHUDNBSSA-N 338.310 1.906 30 40 EDEB C#CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OC 4476434 OTCMHNCONPNQFE-HNNXBMFYSA-N 330.340 1.508 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C 5342280 CKWFFHUWFZRSPQ-JHBCDZEYSA-N 338.454 1.925 30 40 EDEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccncc1 6812697 GJBMAWFZEFHANN-DPEHCCBOSA-N 341.367 1.658 30 40 EDEB Cc1nc(C)n(C[C@@H]2CN(CCOc3ccccc3C#N)CCO2)n1 72253527 LCLYMFDSBQTTDN-KRWDZBQOSA-N 341.415 1.546 30 40 EDEB N#C[C@@H](NC(=O)[C@H]1CC(=O)N(C2CC2)C1)c1cnn(-c2ccccc2)c1 68399028 KTILRVSIMXUSAJ-SUMWQHHRSA-N 349.394 1.564 30 40 EDEB N#CCc1ccc(OC[C@@H](O)CN2CCC[C@@H]2Cn2cccn2)cc1 69659160 QNVIXDKFMAOMJN-MSOLQXFVSA-N 340.427 1.853 30 40 EDEB Cc1nc(C(=O)N2CSC[C@H]2C(=O)NCCC(C)C)ccc1C#N 71890931 AZQVFUSFMQKDQW-HNNXBMFYSA-N 346.456 1.939 30 40 EDEB CN(C(=O)CN1CCC[C@H](Cn2cncn2)C1)C1(C#N)CCCCC1 69819715 QOSWJQVPRFWRRO-INIZCTEOSA-N 344.463 1.675 30 40 EDEB Cc1ccsc1[C@@H]1C2=C(CCCC2=O)Nc2[nH]c(=O)[nH]c(=O)c21 18199487 FGIXZYSCFYNKEZ-LLVKDONJSA-N 329.381 1.998 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N(C)CC1CCN(CCO)CC1 69950960 MOFMKNRGUIPERH-CRAIPNDOSA-N 338.496 1.065 30 40 EDEB CC[C@]1(c2cnn(C)c2)NC(=O)N(Cc2ccc(F)cc2C#N)C1=O 95439425 XIHAEGGXQDAREH-QGZVFWFLSA-N 341.346 1.788 30 40 EDEB Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(C#N)c3)ccc21 74932548 RVQATTPLLPBKFG-UHFFFAOYSA-N 329.337 1.804 30 40 EDEB COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(N)C#N)cc1 218092975 XAPSJRRTJPGKAC-GVDBMIGSSA-N 328.393 1.856 30 40 EDEB CCCC/N=C(/NCCS(C)(=O)=O)NCc1ccc(C)cc1 252510684 ZOBIXCDLEWSNDC-UHFFFAOYSA-N 325.478 1.875 30 40 EDEB N#Cc1cccnc1OCC1CCN(Cc2nnc3n2CCC3)CC1 585529758 CSGJHTXDDDZBGN-UHFFFAOYSA-N 338.415 1.782 30 40 EDEB N#Cc1ccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c(F)c1 374831492 ZVGREPFJLHGSTJ-UHFFFAOYSA-N 337.420 1.697 30 40 EDEB Cc1cc(C)n(CC(=O)N2CCC(c3ccccc3)=N2)c(=O)c1C#N 40485509 HHLGRYHOQMWAGP-UHFFFAOYSA-N 334.379 1.973 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2cc(Cl)c3c(c2)OCCO3)c1=O 24965593 LHIOTOPOLHMEIP-UHFFFAOYSA-N 347.758 1.374 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 101300658 KQELMFSUKFZQQF-NWKFZWBHSA-N 328.390 1.447 30 40 EDEB O=C(C#Cc1ccc2c(c1)OCO2)NCCc1cn2c(n1)CCCC2 95416535 AFISAGQDZNRODP-UHFFFAOYSA-N 337.379 1.659 30 40 EDEB O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1C=Nc1cccnc1 408528116 RSMJVWPJIBDVBS-LLVKDONJSA-N 326.287 1.822 30 40 EDEB C#CCN1CCC(C(=O)NC[C@H](O)c2ccc(OC(C)C)cc2)CC1 72286654 MWOLBCIIEVZKGO-IBGZPJMESA-N 344.455 1.969 30 40 EDEB COCCCn1c(=C(C#N)C#N)s/c(=C\c2sccc2C)c1=O 96793341 FOBUCZIZIYYMLC-ZSOIEALJSA-N 345.449 1.343 30 40 EDEB CCC[C@H](C#N)NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 89949398 HQUJNMFSFLIXFF-GFCCVEGCSA-N 339.417 1.368 30 40 EDEB C=CCSCC(=O)N1CCN(C(=O)c2ccccc2OC)CC1 69660739 ZJCXKDLZLQTDOC-UHFFFAOYSA-N 334.441 1.899 30 40 EDEB C=C(Cl)CS(=O)(=O)N[C@@H](C)c1nnnn1-c1ccccc1 195578792 XXSGKCGEEIFJRH-JTQLQIEISA-N 327.797 1.395 30 40 EDEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)Cc1ccc2c(c1)OCO2 96041361 XQHCKSRXPSAAKT-QOKNQOGYSA-N 345.395 1.919 30 40 EDEB C[C@@H]1CC[C@H](C(=O)O)N1S(=O)(=O)Cc1cc(C#N)ccc1F 593222829 WFXFAKVSLHPJHE-NOZJJQNGSA-N 326.349 1.465 30 40 EDEB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCCC#N)C1=O 31635172 QRYVETLGJGMPLI-MRXNPFEDSA-N 348.790 1.527 30 40 EDEB CCOC(=O)Cn1c(C)c(Br)c(COC)c(C#N)c1=O 188071 MWLZRCJXURCCMK-UHFFFAOYSA-N 343.177 1.500 30 40 EDEB COc1ccc(S(=O)(=O)N/N=C2/C(=O)Nc3ccccc32)cc1 100525877 BMUKMGCZAXXPBF-UHFFFAOYSA-N 331.353 1.330 30 40 EDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccccc2F)C1=O 58300430 WYGAVOJQBQSSJN-GOSISDBHSA-N 345.374 1.793 30 40 EDEB CCOc1ccc([C@@H]2[C@]3(C#N)C(N)=N[C@]4(OCCS4)[C@]23C#N)cc1 103026564 IBLROMSLRFYUTQ-DZUCGIPZSA-N 340.408 1.990 30 40 EDEB CC(C)(C#N)C(=O)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1 96005239 LTUHGSFFMOGHIZ-CYBMUJFWSA-N 327.450 1.389 30 40 EDEB CCN1CCC[C@H]1CN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 6160166 MOBTZYUIMNUEGO-LBPRGKRZSA-N 325.416 1.559 30 40 EDEB Cc1ccc(S(=O)(=O)NCCC(=O)[C@@H](C#N)c2ccccn2)cc1 6251465 CIIZLCWZKZSSIH-HNNXBMFYSA-N 343.408 1.935 30 40 EDEB N#Cc1ccc(OCC(=O)N2CCCN(c3cccnn3)CC2)cc1 70038560 RAWKPRRSWOTEDZ-UHFFFAOYSA-N 337.383 1.466 30 40 EDEB C=CCCO[C@H](C)C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1 69320992 LGZIBRIAAPGFGU-SJLPKXTDSA-N 332.444 1.985 30 40 EDEB C[C@@H]1CN(Cc2ccccc2)CCN1S(=O)(=O)N(C)CCC#N 69703261 UHKCSYGPXDPGAX-OAHLLOKOSA-N 336.461 1.283 30 40 EDEB N#Cc1ccc(N2CCCN(C(=O)c3n[nH]cc3[N+](=O)[O-])CC2)cc1 97230241 AUNGSVWWZQRKNK-UHFFFAOYSA-N 340.343 1.542 30 40 EDEB C=CC[C@@H](CO)CNC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 95986119 HWLRKQMEIAICMA-SNVBAGLBSA-N 333.356 1.597 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2O)cc1 9953873 BBNFDWFGBZSMCG-UHFFFAOYSA-N 330.365 1.556 30 40 EDEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCCOC 217437383 QBDNCJXKHSFRSK-UHFFFAOYSA-N 328.390 1.298 30 40 EDEB Cn1cc([C@@H]2C[C@@H]2/C(O)=N/S(=O)(=O)C[C@@H]2CCCCO2)cn1 78556615 KNSZKHYLYIRJTQ-AVGNSLFASA-N 327.406 1.379 30 40 EDEB COC[C@@]1(C(N)=O)CCCN1C(=O)c1ccc(C2(C#N)CC2)cc1 591663508 PBDNMOLMWAFNJP-GOSISDBHSA-N 327.384 1.348 30 40 EDEB C[C@@H](O)CCc1cn([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)nn1 603192584 MCCVHPQJDPSRMH-MLGOLLRUSA-N 325.372 1.441 30 40 EDEB CCn1ccnc1[C@@H]1OCC[C@H]1CNC(=O)c1ccc(C#N)n1C 598202173 HZHDTZMUBXVRGL-SWLSCSKDSA-N 327.388 1.621 30 40 EDEB Cc1c(C#N)c(NC(=O)C[C@@H](n2cccn2)C(F)(F)F)nn1C 585114337 YNWLESVEXLGXPA-SNVBAGLBSA-N 326.282 1.929 30 40 EDEB COCCN(CCC#N)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-] 65624707 MRLVJVJGXWPAOZ-UHFFFAOYSA-N 327.362 1.454 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(CC[S@](=O)c2ccccc2)c1=O 44040519 VGXOTJUZQFXKAQ-HSZRJFAPSA-N 329.381 1.024 30 40 EDEB COc1cccc(C2=NN(C(=O)CC#N)[C@@](O)(C(F)(F)F)C2)c1 5008181 XVABONVFEFJGLI-ZDUSSCGKSA-N 327.262 1.796 30 40 EDEB C/C(CC(O)(C(F)(F)Cl)C(F)(F)Cl)=N/NC(N)=S 5941376 OOEPYHPMFVSMOJ-CQPUUCJISA-N 330.134 1.980 30 40 EDEB Cc1cc(N2CCCN(c3ccc(C#N)nn3)CC2)n2nccc2n1 2086968245 VJESJKKUQHLMSO-UHFFFAOYSA-N 334.387 1.416 30 40 EDEB C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O 26893082 PXLVZESUZUOWAJ-SLMDOUBJSA-N 348.439 1.405 30 40 EDEB biogenic,in-vitro C=CCN1/C(=N\C(=O)C(CC)CC)S[C@H]2CS(=O)(=O)C[C@@H]21 20445220 MHZCDYYESGFVEI-RFAVTROOSA-N 330.475 1.706 30 40 EDEB CN(C)[C@@H](CNC[C@@H]1CNc2c(C#N)cnn2C1)c1cccs1 65593682 WTMDVUAHXIEDII-OCCSQVGLSA-N 330.461 1.750 30 40 EDEB Cc1nc(CC(C)C)sc1/C(O)=N/c1nc(S(C)(=O)=O)n[nH]1 66622591 BKQVLLNBHRXFFE-UHFFFAOYSA-N 343.434 1.808 30 40 EDEB C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)NCc1ccco1 9594114 BPGVOHGXUSLZKJ-CYBMUJFWSA-N 340.383 1.726 30 40 EDEB C=CCNC(=O)CN1CCN(CC(=O)Nc2cccc(C)c2C)CC1 22791071 UXKZENFWMKEXGM-UHFFFAOYSA-N 344.459 1.162 30 40 EDEB Cc1nn(C)c2ncc(S(=O)(=O)NC3(C#N)CCCCC3)cc12 95995628 PEFXCLKGJGCAJW-UHFFFAOYSA-N 333.417 1.782 30 40 EDEB O=S1(=O)CCC[C@@H](C/N=C(/O)N2CCC(OCC3CC3)CC2)C1 329372412 MMPIODUDAIPFMR-AWEZNQCLSA-N 344.477 1.616 30 40 EDEB C=CC[C@@H](NC(C)=O)C(=O)N1CCCN(Cc2cscn2)CC1 69620184 PTKQLEBRNGDRDQ-OAHLLOKOSA-N 336.461 1.258 30 40 EDEB C[C@@H](COCC(F)(F)F)NS(=O)(=O)Cc1cccc(C#N)c1 69742085 MPEQQVPUSBBDQD-JTQLQIEISA-N 336.335 1.945 30 40 EDEB C=C1C(=O)[C@@]23C[C@@H]1CC[C@@H]2[C@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2O 584578328 PXLVZESUZUOWAJ-QRTGZHHDSA-N 348.439 1.405 30 40 EDEB C/C(=N\NC(=S)NC[C@H]1CCCO1)c1ccc2c(c1)OCCO2 6685530 NWWDMROGCBVOJR-VBEHJTROSA-N 335.429 1.825 30 40 EDEB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC#N)c2ccccc21 4272489 BHFYRLISODQGIK-UHFFFAOYSA-N 333.413 1.807 30 40 EDEB Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1 30609070 MOLCTCBUHJTAQN-UHFFFAOYSA-N 342.424 1.773 30 40 EDEB COC(=O)/C=C1/S/C(=N/C(=O)c2ccc([N+](=O)[O-])cc2)NC1=O 33607781 UTODPWYRIGEOFQ-RMKNXTFCSA-N 335.297 1.011 30 40 EDEB Cc1nn(C[C@@H](O)COCc2ccccc2Cl)c(=O)c(C#N)c1C 27577645 TUQMBCAMUMPFOM-CQSZACIVSA-N 347.802 1.963 30 40 EDEB C=CCN(CC(F)(F)F)S(=O)(=O)c1ccc(C)c(C(N)=O)c1 58230605 VXOPYVYNFXVRQE-UHFFFAOYSA-N 336.335 1.833 30 40 EDEB C=CCCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 60364829 UXOQGVUICXOZFF-UHFFFAOYSA-N 332.429 1.366 30 40 EDEB O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1/C=N\Cc1ccccn1 408528135 RUYZKOTWYLVHDL-DZROQCRASA-N 340.383 1.536 30 40 EDEB C#CCNC(=O)CS(=O)(=O)Cc1cccc(Br)c1 49084131 BYRBRDONCKCHIL-UHFFFAOYSA-N 330.203 1.113 30 40 EDEB CCn1cnnc1CN/C(=N/C)N[C@H]1C[C@H](C)N(c2ccccc2)C1 81210922 XREWPABWBZPJFL-GJZGRUSLSA-N 341.463 1.630 30 40 EDEB CC(C)(C)[C@@H](O)CN1CCN(CCOc2ccc(C#N)cc2)CC1 69630367 VQYNDLUWTSIKNK-SFHVURJKSA-N 331.460 1.962 30 40 EDEB CC(C)(NC(=O)CNC(=O)c1ccc(C#N)cc1)c1nccs1 97096054 ATTZWLIKNZATCI-UHFFFAOYSA-N 328.397 1.796 30 40 EDEB N#Cc1c(F)cccc1S(=O)(=O)N1CCC[C@H](c2ncc[nH]2)C1 95972949 PEDOTVQHCUXRRS-NSHDSACASA-N 334.376 1.989 30 40 EDEB N#C[C@@H](c1ccccc1)N1CCN(CC(=O)NCc2ccccn2)CC1 89823138 WXYABRAUUAKXPW-IBGZPJMESA-N 349.438 1.580 30 40 EDEB C=CCNC(=O)c1ccc(NC[C@@H]2CN3CCCC[C@@H]3CO2)nc1 90145974 DJYHIXMBKIWSCC-HZPDHXFCSA-N 330.432 1.663 30 40 EDEB N#Cc1ncccc1N1CCN(c2ccc(-n3cccn3)nn2)CC1 1889148847 QYNCRLGTPCFEEQ-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB N#Cc1ncccc1N1CCN(c2cc(-n3cccn3)ncn2)CC1 1889148848 RESXBIIDVODTQM-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB C#CCNC(=O)CNC(=O)N[C@H](C)c1ccc(OC(C)C)c(OC)c1 51725684 MIQYNHJFWYWHBM-CYBMUJFWSA-N 347.415 1.592 30 40 EDEB Cc1csc([C@@H](C#N)C(=O)Cn2nnn(-c3cccs3)c2=O)n1 23107506 IXVAWHNPWFGZAE-VIFPVBQESA-N 346.397 1.132 30 40 EDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 101300673 SVQSNYGTNLQSJG-UWLOGMJLSA-N 342.417 1.837 30 40 EDEB N#CC1(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)CCCC1 36386912 HKFLQCUJLOKAAX-UHFFFAOYSA-N 330.407 1.900 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H](C)[C@H](N(C)C)C1 84005412 QMUPAQFRZNOGIP-MEDUHNTESA-N 330.432 1.205 30 40 EDEB N#CCc1ccc(OCC(=O)N2CCC(N3CCNC3=O)CC2)cc1 65552569 PHWFCCJRIVOFTR-UHFFFAOYSA-N 342.399 1.148 30 40 EDEB C=CCSCC(=O)Nc1ncn(CC(=O)NCc2ccccc2)n1 65603777 IGVYPJGXQAMSFI-UHFFFAOYSA-N 345.428 1.452 30 40 EDEB C#CC[C@H](NC(=O)c1cn(CC)c2ccc(Cl)cc2c1=O)C(N)=O 97114292 ISEOJMUSECCSDZ-ZDUSSCGKSA-N 345.786 1.282 30 40 EDEB COC(=O)c1ccc(OCC(=O)N[C@@](C)(C#N)C2CC2)c(OC)c1 7033317 SZPTWFRGUQWROW-KRWDZBQOSA-N 332.356 1.669 30 40 EDEB N#Cc1ccc(Sc2nnnn2C2CCOCC2)c([N+](=O)[O-])c1 69809467 GGQDSACERDFQTO-UHFFFAOYSA-N 332.345 1.956 30 40 EDEB CC(=O)N1CCN(C(=O)CCN[C@H](C)c2ccc(C#N)cc2)CC1 97034687 TVURWUOQLYRKDA-CQSZACIVSA-N 328.416 1.290 30 40 EDEB N#Cc1ccc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)nc1 95403760 FXDSUVBRTIZDLU-UHFFFAOYSA-N 325.353 1.940 30 40 EDEB N#Cc1nccnc1O[C@H]1CCN(S(=O)(=O)Cc2ccccc2)C1 225804556 AVYAGQCLZPECGG-AWEZNQCLSA-N 344.396 1.331 30 40 EDEB CN(C)C(=O)CN/C(=N/C[C@H]1CCOC1)N1CCc2ccccc2C1 195532700 KDXCTFJIEKXPOD-OAHLLOKOSA-N 344.459 1.115 30 40 EDEB CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cnn(C)n2)cc1 585086314 WRRLJOFINZJCCY-DHZHZOJOSA-N 348.428 1.742 30 40 EDEB N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](C(=O)NC3CC3)C2)c1 575403637 IQLCIVIWJPWSJN-INIZCTEOSA-N 335.367 1.230 30 40 EDEB CCOC(=O)c1cc(C#N)c(N2CCNCC2)nc1C(F)(F)F 4394780 BJNAOUVCLVYZQJ-UHFFFAOYSA-N 328.294 1.558 30 40 EDEB COc1cccc(C(=O)NCC#CCOc2ccccc2C(N)=O)c1 85558735 VMCYNLQWYWMKOH-UHFFFAOYSA-N 338.363 1.606 30 40 EDEB C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CN2CCOCC2)[C@@H]2[C@H]1C[C@@H]1O[C@]12C 100742288 UHQDNEZAPQXUFB-AMKZAYNMSA-N 333.428 1.620 30 40 EDEB biogenic N#Cc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1Cl 40528092 YHSTUYAUXLVYJV-UHFFFAOYSA-N 341.820 1.502 30 40 EDEB CCc1nc(CC(=O)N2CCN(c3cc(C#N)ccn3)CC2)cs1 55185052 SREOUHKMAFZVKF-UHFFFAOYSA-N 341.440 1.863 30 40 EDEB Cc1cc(C(=O)Cn2c(=O)c(C#N)cn(C)c2=O)c(C)c(C)c1C 11460315 XUMNEDCJVKDWLO-UHFFFAOYSA-N 325.368 1.535 30 40 EDEB N#CCCn1ncc2c(NCCNC(=O)c3ccco3)ncnc21 65519887 QOKVMWKMGULJMF-UHFFFAOYSA-N 325.332 1.175 30 40 EDEB CCN1CCC[C@@H]1CN/C(N)=N/Cc1ccccc1Cn1cccn1 69921327 RGMAEWVVJJLRRP-GOSISDBHSA-N 340.475 1.820 30 40 EDEB C/N=C(/NCCc1ccc(C)nc1)NC[C@H]1CN(CC(C)C)CCO1 95964198 XZGGYOHPBZKSOW-SFHVURJKSA-N 347.507 1.454 30 40 EDEB N#Cc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)CCC(=O)N3)cc1 89780991 RRYGATVCQHDUGU-UHFFFAOYSA-N 348.362 1.811 30 40 EDEB COC(=O)[C@@H](NC(=O)c1cc(C#N)cn1C)c1ccc(F)cc1F 89873526 ZFLPWXUCIICMKB-AWEZNQCLSA-N 333.294 1.819 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)CC 218355566 ONONZBFKZXZHQM-VNHYZAJKSA-N 325.361 1.799 30 40 EDEB CCOC(=O)[C@@H]1O[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NCCC(C)C 256068709 SRVFFFJZQVENJC-HZSPNIEDSA-N 342.436 1.010 30 40 EDEB C[C@@H]1C[C@@H]1N/C(=N/[C@H](C)[C@@H]1CCCO1)NCc1nc(C2CC2)no1 252501350 UETDCDLITJPIDY-RFHZTLPTSA-N 333.436 1.958 30 40 EDEB C#C[C@](C)(CC)NC(=O)c1n[nH]c(C)c1I 1624414480 DKYWQBYCABTKAF-LLVKDONJSA-N 331.157 1.854 30 40 EDEB N#CC1(NC(=O)CN2CCN(Cc3ccccc3F)CC2)CCCC1 40460662 IKDGRKQYOQQQOP-UHFFFAOYSA-N 344.434 1.896 30 40 EDEB N#Cc1ccc(-c2cccs2)nc1SCC1=C[C@H](O)N[C@@H](O)N1 103769523 CSLANQRPNKNDPC-ZFWWWQNUSA-N 346.437 1.445 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 108551002 NDGRDJMFIIIHCF-SFMRVSMHSA-N 328.459 1.292 30 40 EDEB Cc1noc([C@@H](C)N2CCN(c3oc(C4CC4)nc3C#N)CC2)n1 29228958 NFYBYMIKKFRNAG-SNVBAGLBSA-N 328.376 1.998 30 40 EDEB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC#N)c2)C[C@@H](C)O1 13137933 CWZKVPFKIBVQPK-TXEJJXNPSA-N 338.385 1.165 30 40 EDEB CC(C)(C#N)C(=O)N1CCC[C@H](S(=O)(=O)Nc2ccccc2)C1 96004999 BSCRCLDOZBICKJ-AWEZNQCLSA-N 335.429 1.969 30 40 EDEB COc1cccc(N2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)c1 8581751 OIZURKGXNDORTP-UHFFFAOYSA-N 348.362 1.648 30 40 EDEB C=CCOc1ccc(Cl)c(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1 95954727 BSQIODCEVMRZOF-JTQLQIEISA-N 344.820 1.559 30 40 EDEB C=CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OCC)c(Cl)c1 408596841 SOJQYKXSVWQGFL-JTQLQIEISA-N 346.836 1.708 30 40 EDEB COc1cccc(/C=C2/S/C(=N\C(C)=O)NC2=O)c1OC(C)=O 33579700 LZMHGYLWOWDJJC-KPKJPENVSA-N 334.353 1.727 30 40 EDEB COc1cc(Br)ccc1C/N=C(\N)N1CCOCC1 186861747 LAPZSLIYHSNMLL-UHFFFAOYSA-N 328.210 1.605 30 40 EDEB Cc1noc(C)c1CC(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225800942 UMXBJDNJKZHFQC-GFCCVEGCSA-N 327.344 1.176 30 40 EDEB COCCN(CCC#N)S(=O)(=O)N1CCS[C@H]2CCCC[C@@H]21 225709634 DQXILECHTKPMDP-KBPBESRZSA-N 347.506 1.453 30 40 EDEB C[C@@H](NC(=O)c1ccc(C#N)cn1)C1(N2CCOCC2)CCCC1 96449726 WJBZLHGBOQYIIV-CQSZACIVSA-N 328.416 1.717 30 40 EDEB N#Cc1cc([N+](=O)[O-])cnc1NCCc1nc(-c2ccco2)n[nH]1 96410270 PZTGOTZVXFYNOZ-UHFFFAOYSA-N 325.288 1.894 30 40 EDEB C=CCN1CC[C@H](N(C)C(=O)N[C@@H](C)c2nc(C(C)(C)C)no2)C1=O 252490908 LEOQVLWTUJOUNC-RYUDHWBXSA-N 349.435 1.856 30 40 EDEB N#Cc1ccc(S(=O)(=O)N[C@H]2C[C@@H](O)C23CCC3)cc1Cl 585091986 YWEKBJYMZUEREX-QWHCGFSZSA-N 326.805 1.793 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN[C@@H](C)c2ccncc2)CC1 97370650 JJOOQAJFTCLWOX-RDJZCZTQSA-N 329.448 1.425 30 40 EDEB N#CC1(C(=O)N2CCC3(CC2)CC(C(=O)NC2CC2)=NO3)CCCC1 1565546553 GUEWRJXHZGFBFW-UHFFFAOYSA-N 344.415 1.486 30 40 EDEB CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc2c(c1)OCO2 237356 DJYFPEDYJPIWAW-BLLLJJGKSA-N 345.351 1.879 30 40 EDEB Cn1c(NCc2nc3ccccc3s2)c(C#N)c(=O)n(C)c1=O 48272007 JZQMGCLDYKCSRM-UHFFFAOYSA-N 327.369 1.177 30 40 EDEB CN(C(=O)CN1CCN(c2nccs2)CC1)C1(C#N)CCCCC1 65609732 FBXZHECDABDNGT-UHFFFAOYSA-N 347.488 1.950 30 40 EDEB Cc1cc2c(cc1Br)N(CC(=O)NCC#N)C[C@@H](C)O2 83403435 QOCJYQZBWXYTRK-SNVBAGLBSA-N 338.205 1.985 30 40 EDEB CN(C)CCCN(CCC#N)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 70014654 QCENQQPCAXRUIK-UHFFFAOYSA-N 340.405 1.451 30 40 EDEB C#CCNC(=O)CN1CCCN(C(=O)C(C)(C)c2ccccc2)CC1 69325112 XBNWGGLENHDLEK-UHFFFAOYSA-N 341.455 1.248 30 40 EDEB CCOC(=O)c1cc(C#N)c(SCC(=O)N2CCOCC2)nc1C 8776653 LVSGQUGDCQTKDD-UHFFFAOYSA-N 349.412 1.389 30 40 EDEB COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccncc2)C1=O 408528943 XXPQMTWVOBQNIL-LBPRGKRZSA-N 338.323 1.692 30 40 EDEB Cc1nnc(NCc2ccc(N3CCN(C)CC3)nc2)c(C#N)c1C 44907175 GCPSPCDULZMEHR-UHFFFAOYSA-N 337.431 1.724 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@H](Oc3cnccn3)C2)cc1 225477942 UMVOPEHWBBJQME-AWEZNQCLSA-N 344.396 1.580 30 40 EDEB Cc1c(F)cc(S(=O)(=O)N2CCC(C#N)CC2)cc1[N+](=O)[O-] 97097270 DRFKDZAHBNMVTB-UHFFFAOYSA-N 327.337 1.967 30 40 EDEB CO[C@@H]1CN(C(=O)c2cc(C#N)ccc2Cl)C[C@H]1c1cnn[nH]1 591675332 IZSRWCOWCOKBIW-SMDDNHRTSA-N 331.763 1.584 30 40 EDEB CS(=O)(=O)c1nccc(N2CCO[C@@H](c3cccc(C#N)c3)C2)n1 1615585672 KOUULBFZWTZYFY-CQSZACIVSA-N 344.396 1.330 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)NC2CCCCCCC2)c1 25962524 SXMXOMOBKFXIGH-UHFFFAOYSA-N 345.399 1.736 30 40 EDEB CC(=O)c1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1 421734 DBOFOMQOTXFLIQ-UHFFFAOYSA-N 327.369 1.864 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2ccc(N(C)C)cc2)C1=O 101073118 ZEVBUWAAEZLNGI-SDNWHVSQSA-N 328.372 1.703 30 40 EDEB C=CCOC(=O)COc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1 2093380 MKZJUMIEZRETGL-UHFFFAOYSA-N 346.335 1.925 30 40 EDEB biogenic CCCNC[C@@H](O)Cn1c2ccccc2n2c(=O)cc(C)c(C#N)c12 2402507 LURZHTZCTYJIIT-CQSZACIVSA-N 338.411 1.795 30 40 EDEB COc1ccc([N+](=O)[O-])cc1Cn1c(=O)c(C#N)cn(C2CC2)c1=O 29750215 AKNODFTXPAHRSN-UHFFFAOYSA-N 342.311 1.182 30 40 EDEB CCCCS(=O)(=O)/N=C(\O)Cn1nc(-c2ccccc2)ccc1=O 48556380 IQLXUZZZOIMKKP-UHFFFAOYSA-N 349.412 1.997 30 40 EDEB N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 6659948 JMKLQBRZYXNQTQ-DDVQTAGUSA-N 335.410 1.202 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)Cn1cc(Br)ccc1=O 7736869 OZSMSVYJIYPPIT-CYBMUJFWSA-N 326.194 1.665 30 40 EDEB COc1cc(N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)nn1C 548139995 UZDJWMRQSKKSQJ-CQSZACIVSA-N 325.372 1.908 30 40 EDEB Cc1cc(C(=O)N(CCN(C)C)Cc2cccc(C#N)c2)cc(=O)[nH]1 96494992 VKXUCLRESKTEJF-UHFFFAOYSA-N 338.411 1.759 30 40 EDEB CNC(=O)CO[C@H]1COC2(CCN(c3ccc(C#N)cc3)CC2)C1 96073124 HJRIDSFULFESPU-MRXNPFEDSA-N 329.400 1.449 30 40 EDEB COCCN1C[C@H](C(=O)[C@@H](C#N)c2nc3ccccc3s2)CC1=O 69775827 NEQSAOOADYRGAP-VXGBXAGGSA-N 343.408 1.967 30 40 EDEB N#CCCN1CCN(C(=O)NCCc2cnc(C3CC3)nc2)CC1 601589972 QIEXDSVKDFURID-UHFFFAOYSA-N 328.420 1.137 30 40 EDEB C=CCN1CCO[C@@H]2CN(C(=O)c3ccc(CC)nc3)CC[C@H]2C1 1565549330 PHMMBZRYPURVPV-FUHWJXTLSA-N 329.444 1.993 30 40 EDEB COc1cc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc(OC)c1 8619507 RWBQHQRXMAXCAP-UHFFFAOYSA-N 341.367 1.993 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@@H]2CCCC[C@@H]21 40553893 DTBSODDTHHZKRT-DLBZAZTESA-N 343.427 1.966 30 40 EDEB C=CCOC(=O)[C@H]1[C@@H](c2ccccc2)c2c(O)n[nH]c2C[C@]1(C)O 4908646 QJMKIQFMTIQJHR-JOQOYGCGSA-N 328.368 1.900 30 40 EDEB N#Cc1ccc(N2CC[C@H](N3CCN(c4ncccn4)CC3)C2=O)cc1 28708753 MVSDTESCESPCPU-KRWDZBQOSA-N 348.410 1.276 30 40 EDEB COCCNc1nnc(SCC(=O)N[C@](C)(C#N)C(C)C)s1 6424896 RRMICKNXQNVDMR-CYBMUJFWSA-N 343.478 1.743 30 40 EDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 5516053 SVQSNYGTNLQSJG-DDVQTAGUSA-N 342.417 1.837 30 40 EDEB C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CN2CCOCC2)[C@@H]2[C@H]1C[C@H]1O[C@@]21C 19703415 UHQDNEZAPQXUFB-RDUDCJBPSA-N 333.428 1.620 30 40 EDEB biogenic N#Cc1ccc(OCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1 8010265 JBPLIXCXUHXHRQ-UHFFFAOYSA-N 341.367 1.823 30 40 EDEB CCCN(CC#N)C(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1 96418255 WZVMUZSHDNKPOE-UHFFFAOYSA-N 330.356 1.988 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1 72268934 SDHWESVEBDWBQZ-WBAXXEDZSA-N 343.427 1.383 30 40 EDEB CC(C)Nc1ncccc1C(=O)OCC(=O)N(CCC#N)CCC#N 72312497 KZCNAZAODWVMBV-UHFFFAOYSA-N 343.387 1.715 30 40 EDEB CNC(=O)c1ccc(N[C@H]2CCCN(c3ccccc3C#N)C2)nn1 74749958 GKKBLZZNVZGWLI-AWEZNQCLSA-N 336.399 1.789 30 40 EDEB C/N=C(\NCCOC)NCC1(c2ccc3c(c2)OCO3)CCOCC1 75583030 PLKWCAUMVIUIHU-UHFFFAOYSA-N 349.431 1.275 30 40 EDEB Cc1ccoc1C(=O)N1CCN(C(=O)c2occc2C)[C@@H](C#N)C1 585125177 JEELNZCBIVNLMZ-ZDUSSCGKSA-N 327.340 1.980 30 40 EDEB CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@]2(O)C(F)(F)F 2492076 URGNBBQPNQDQPH-PSLIRLAXSA-N 347.333 1.944 30 40 EDEB CC1(C)Cc2c(C#N)c(N)n(CCN3CCOCC3)c(=S)c2CO1 20591740 SRZATAKAUSYMRK-UHFFFAOYSA-N 348.472 1.855 30 40 EDEB COc1ccnc(N2CCN(c3nnc(C)c(C)c3C#N)CC2)n1 53576290 XUPKCVVKTFXFGX-UHFFFAOYSA-N 325.376 1.090 30 40 EDEB C[C@H](NC(=O)c1cccc(C#N)c1)c1cccc(S(N)(=O)=O)c1 57898093 WPBICNMELYEZIA-NSHDSACASA-N 329.381 1.697 30 40 EDEB CCO[C@@H](CC)/C(O)=N/S(=O)(=O)c1cccc(C(=O)OC)c1 58194302 NGEUUIDWLWKJDO-LBPRGKRZSA-N 329.374 1.934 30 40 EDEB N#Cc1ccnc(N2CCN([C@@H](C(N)=O)c3ccc(F)cc3)CC2)c1 29448468 PQJXCCRRPMSFNZ-QGZVFWFLSA-N 339.374 1.441 30 40 EDEB N#Cc1ccnc(N2CCN(C[C@@H](O)c3ccc(F)cc3)CC2)c1 29448735 KKBDHHGGQMWLNL-QGZVFWFLSA-N 326.375 1.948 30 40 EDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccccc1 13878710 YWHAIKZDNMUXIC-CYBMUJFWSA-N 339.351 1.624 30 40 EDEB C=C(C)CN(CC)C(=O)CCNC1=NS(=O)(=O)c2ccccc21 13985012 KBQISOHAFYIOKV-UHFFFAOYSA-N 335.429 1.540 30 40 EDEB COC[C@@H](C)NC(=O)NCCCc1nn2c(C)cc(C)nc2c1C#N 65437024 UEHWUUHZFVGTPQ-GFCCVEGCSA-N 344.419 1.485 30 40 EDEB Cc1cc(NC(=O)CN2CC[C@H](CNc3ncccc3C#N)C2)on1 65542073 CFMBXRQCHARQBD-CYBMUJFWSA-N 340.387 1.622 30 40 EDEB COc1ccc(/C=N/n2cncn2)cc1Cn1nnc2ccccc21 4550736 ZPQNLUCZZCGOOV-DJKKODMXSA-N 333.355 1.962 30 40 EDEB O=C1NC(=O)C(=CNN=C(c2ccccc2)c2ccccc2)C(=O)N1 6787872 PBDMNRKBVYWHJF-UHFFFAOYSA-N 334.335 1.279 30 40 EDEB C=C(C)COc1cccc(NC(=O)N2CCN(C(=O)COC)CC2)c1 67319199 FOLUMYMFOJPWQI-UHFFFAOYSA-N 347.415 1.964 30 40 EDEB C[C@H]1C[C@]12C(=O)C1=C(C(=O)[C@@H]2O)[C@@]2(C)CC[C@@H](C)[C@@H](C)[C@@H]2[C@H](O)[C@H]1O 68601788 WXCLYJRXZRNKLS-CKRHAEHDSA-N 348.439 1.246 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCCn2cc(-c3ccoc3)cn2)cc1 575614750 FJQNFVVJUQSKAO-UHFFFAOYSA-N 342.380 1.993 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)Cc2noc3ccccc23)C1 225798434 KBCCHISXWVURTB-GFCCVEGCSA-N 349.350 1.712 30 40 EDEB CC(=O)N1CCN(C(=O)CCNc2cc(Cl)ccc2C#N)CC1 96412878 MPAONDXVAJBHRW-UHFFFAOYSA-N 334.807 1.704 30 40 EDEB CN(CC#N)C(=O)[C@H]1CCN(c2ccccc2Br)C1=O 72072187 MNZNJKUUNFZRRN-SNVBAGLBSA-N 336.189 1.784 30 40 EDEB Cc1csc(N2CCN(CC(=O)N(C)C(C)(C)C#N)C[C@H]2C)n1 106906534 XDCGKUADWCMZKP-CYBMUJFWSA-N 335.477 1.723 30 40 EDEB N#Cc1cn(-c2ccc(COCC(F)(F)F)cc2)c(=O)nc1O 48279950 CLSIWXRAUVHELO-UHFFFAOYSA-N 325.246 1.889 30 40 EDEB CCNS(=O)(=O)c1ccc(C)c(C(=O)N(CC)C[C@H](C)C#N)c1 58324037 JMEKDOVLLMBKOC-GFCCVEGCSA-N 337.445 1.915 30 40 EDEB CC(=O)Nc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)cc1 5367420 KUDOFRIQLRCDEF-KRWDZBQOSA-N 329.356 1.610 30 40 EDEB Cc1nn(CC(=O)c2ccc3c(c2)OCCCO3)c(=O)c(C#N)c1C 7385293 VNSKRSLOOZGMSC-UHFFFAOYSA-N 339.351 1.776 30 40 EDEB Cc1cc(C)n(C[C@@H]2CN(c3nnc(C)c(C)c3C#N)CCO2)n1 69370544 GUFILEXWKLWYHH-HNNXBMFYSA-N 326.404 1.684 30 40 EDEB Cc1nnc(N2CCN(C[C@@H](O)c3ccccc3)CC2)c(C#N)c1C 69847111 QAZROBRSRRXUAE-GOSISDBHSA-N 337.427 1.821 30 40 EDEB C#C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(F)c2)C1)[C@H]1CCCO1 583651584 PBBUYMAEFBKTGV-XFBWCDHKSA-N 348.349 1.615 30 40 EDEB COC(=O)[C@H]1CC12CCN(/C(O)=N/Cc1ncnn1C(C)(C)C)CC2 330032556 PESOAPLXQIGGLW-GFCCVEGCSA-N 349.435 1.722 30 40 EDEB CC[C@H]1CN(/C(=N/CC[C@@H]2CCCO2)NCCO)C[C@@H](CC)O1 1615587982 BGDAJAHUMXWUBA-XHSDSOJGSA-N 327.469 1.383 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CC/C(O)=N/S(=O)(=O)CC1CC1 73538220 DYTLJLGXIOPHRG-UHFFFAOYSA-N 337.401 1.492 30 40 EDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 5516611 NMZQHZOPHZNZCX-DDGKQPTKSA-N 342.417 1.837 30 40 EDEB CSc1ncc(C#N)c(N2CCO[C@@H](C(=O)N3CCCCC3)C2)n1 1889108466 PTNPMLFCJQHVEE-CYBMUJFWSA-N 347.444 1.288 30 40 EDEB COc1ccc([C@H]2[C@H](C)[C@@]3(N)NC(=O)[C@@](C#N)([C@@H]3C)C2(C#N)C#N)cc1 100099381 WACMRRYCGGTTAP-JLXSXFOYSA-N 349.394 1.393 30 40 EDEB C#CCCN1CCN(C(=O)c2[nH]c(CC)c(C(=O)OC)c2C)CC1 58217720 HEUBOHOHZWVLDY-UHFFFAOYSA-N 331.416 1.453 30 40 EDEB C[C@]1(c2cccc3ccccc23)NC(O)=[N+](CC(=O)NC2CC2)C1=O 101407602 HFRZZWKBATXXAL-LJQANCHMSA-O 338.387 1.390 30 40 EDEB CCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)c(C#N)c1 48369220 HMYZHMCZVMMBSK-VIFPVBQESA-N 329.809 1.405 30 40 EDEB C[C@@H](Oc1ccccc1C#N)C(=O)NCC(=O)NCc1ccco1 29776990 LIJMXOKUEONVGK-GFCCVEGCSA-N 327.340 1.351 30 40 EDEB C[C@H]1CCCC[C@H]1N1CNC(=NS(=O)(=O)c2ccccc2)NC1 22607930 NCFDJMXCMFTTMT-DZGCQCFKSA-N 336.461 1.720 30 40 EDEB N#Cc1ccc(N2CCC(NC(=O)NCc3ccncc3)CC2)nc1 67090834 VCYMDQPBSQQRMF-UHFFFAOYSA-N 336.399 1.816 30 40 EDEB CN(CCC#N)S(=O)(=O)NCCNc1ccc2ccccc2n1 70009260 SSLGQJCWXHVIHG-UHFFFAOYSA-N 333.417 1.327 30 40 EDEB C/N=C(/NCc1ncnn1C)N[C@H]1CCCN(c2cccc(F)c2)C1 97013714 DVVMTALLOPZPMG-AWEZNQCLSA-N 345.426 1.288 30 40 EDEB Cc1cc(NCCNc2ncc(C#N)cc2Cl)n2ncnc2n1 72289205 XIXIBNPLVFIDKY-UHFFFAOYSA-N 328.767 1.877 30 40 EDEB Cc1nc(N2CCN(S(=O)(=O)CCCCC#N)CC2)sc1C 89562554 UVIZKGPROKXOOH-UHFFFAOYSA-N 342.490 1.906 30 40 EDEB N#Cc1cc(N2CCN(C(=O)CN3CCCC3)CC2)c2ccccc2n1 76062945 PDQVUCVAPFOQNX-UHFFFAOYSA-N 349.438 1.851 30 40 EDEB C=CCn1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c2ccccc21 408548797 LLYBCBWKMKOHPE-NTEUORMPSA-N 339.351 1.893 30 40 EDEB CCc1ccc(C(=O)N2CCC(C(=O)N3CCOC[C@@H]3C#N)CC2)o1 241965708 UVBHPXLJXQMIRA-AWEZNQCLSA-N 345.399 1.445 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(Cc2coc(-c3ccccc3)n2)c1=O 40543283 UTXLJSMPWVVZSM-UHFFFAOYSA-N 334.335 1.920 30 40 EDEB N#Cc1ccc(OCCN2CCC(CN3CCOCC3)CC2)cc1 51958678 NZKNNFOPRSDBEH-UHFFFAOYSA-N 329.444 1.981 30 40 EDEB N#Cc1cccnc1NCCNS(=O)(=O)c1ccc2c(c1)CCC2 47280633 ULJIYZLCHBSJEK-UHFFFAOYSA-N 342.424 1.832 30 40 EDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309800 RREDZGKKYHEPHL-ANCGPMQFSA-N 342.486 1.682 30 40 EDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCCOCC 408708118 GVZZFLAGFAVRHF-UHFFFAOYSA-N 333.388 1.084 30 40 EDEB Cc1nn(C[C@H](O)CN2CCc3ccccc3C2)c(=O)c(C#N)c1C 71825099 NEXANCRCUGNCIU-QGZVFWFLSA-N 338.411 1.151 30 40 EDEB N#Cc1cccnc1NCCNC(=O)c1cc2ccccc2c(=O)[nH]1 71820919 KKSPKCBBBTXCTA-UHFFFAOYSA-N 333.351 1.637 30 40 EDEB CN(C)[C@H](C(=O)N1CCN(c2ccc(C#N)cn2)CC1)c1ccccc1 71841454 WHWRKCPFXCBVEJ-IBGZPJMESA-N 349.438 1.905 30 40 EDEB COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccncc3)C2=O)c1 408528140 SAPLPVVQLFELCI-AWEZNQCLSA-N 338.323 1.692 30 40 EDEB C=CCN1CCN(C)C2(CCN(C(=O)c3ccccn3)CC2)C1=O 96050068 ROVYIGYSFINPLT-UHFFFAOYSA-N 328.416 1.016 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1 13135639 YFSPXXBZIYXLRM-RNJZADNYSA-N 338.454 1.612 30 40 EDEB COc1nc(OC)nc(N2CCC(C#N)(c3ccccc3)CC2)n1 1888913525 SGUJQDSRDDXLNE-UHFFFAOYSA-N 325.372 1.951 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccccc1Cl 15080860 GAFPGLXRSRYASC-AWEZNQCLSA-N 338.791 1.206 30 40 EDEB C=CCc1cc(CNC(=O)CSCC(N)=O)cc(OC)c1OC 51470937 AGGIKDYFLHMHQI-UHFFFAOYSA-N 338.429 1.267 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2cc(-c3ccc(C)cc3)no2)c1=O 32330803 GOFSAWCZLAKHIX-UHFFFAOYSA-N 336.351 1.913 30 40 EDEB CCN(CC)S(=O)(=O)c1ccc(NN=C(C(C)=O)C(C)=O)cc1 358202 XTGBTGLTNKSGOH-UHFFFAOYSA-N 339.417 1.663 30 40 EDEB C=CCn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O 547869 JSQIOXMDQRCYGP-UHFFFAOYSA-N 345.424 1.533 30 40 EDEB CS(=O)(=O)NC[C@H]1CCCN(C(=O)Nc2ccc(C#N)cc2)C1 47333809 GCYXQXUTXJLZKR-CYBMUJFWSA-N 336.417 1.351 30 40 EDEB C#CCNC(=O)c1ccc(N[C@@H]2CCCN(c3ncccn3)C2)nc1 78806487 XJDKVKSENGDVCT-OAHLLOKOSA-N 336.399 1.316 30 40 EDEB C=CCNCc1cc(Br)c(OCC(N)=O)c(OC)c1 8469997 GQKIPMABCLKIAE-UHFFFAOYSA-N 329.194 1.597 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1 5489004 MHRLZZDVWWBLTM-PSVJWRSCSA-N 338.454 1.925 30 40 EDEB CCN(CC)C(=O)[C@@H]1CCCN1C(=O)COc1ccc(C#N)cc1 67620610 HUUKSRCBKMOWQI-INIZCTEOSA-N 329.400 1.796 30 40 EDEB NC(N)=C(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408556540 DJTGENBDPDCBCI-UHFFFAOYSA-N 328.284 1.972 30 40 EDEB C[C@]12CCC(=O)N1[C@@H](/C(O)=N/c1nc3ccc(F)cn3n1)CS2 80814077 AWRNMKIMVFNEGE-OTYXRUKQSA-N 335.364 1.910 30 40 EDEB CN(Cc1nnc(C2CC2)n1C)S(=O)(=O)c1ccc(F)c(C#N)c1 96453029 CLQBTXPCGMJALX-UHFFFAOYSA-N 349.391 1.524 30 40 EDEB C/N=C(\NCc1ccccc1OC(C)(C)C)NCc1nncn1C 95406717 ANFMCPZUZBHHEA-UHFFFAOYSA-N 330.436 1.858 30 40 EDEB CC/N=C(/NCCCn1nc(C)cc1C)NCCNc1ccccn1 95959581 OEEKBZJKQBLWDC-UHFFFAOYSA-N 343.479 1.952 30 40 EDEB CC(C)(C)OC(=O)N1CCN(Cc2nnc(C3CC3)o2)[C@H](C#N)C1 75104878 IZCNEDSQXXOAOV-GFCCVEGCSA-N 333.392 1.892 30 40 EDEB N#Cc1nccnc1N1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1 79035019 PCGRQGQLFVVAPI-QGZVFWFLSA-N 348.410 1.276 30 40 EDEB C[C@@]12CCC(=O)N1[C@@H](C(=O)OCCNc1ncccc1C#N)CS2 78984989 BQUMYMNTHFLGCQ-MLGOLLRUSA-N 346.412 1.362 30 40 EDEB C#CCOc1ccc(CCNC(=O)c2ccc3c(c2)nnn3C)cc1 69697694 AAPDWWKLLPIRBF-UHFFFAOYSA-N 334.379 1.953 30 40 EDEB C=CCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 225852532 PKXBITOMNXGNAQ-UHFFFAOYSA-N 338.414 1.563 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN[C@H](C)C2CCOCC2)CC1 97230689 OJOMMXGPQQEJAP-NVXWUHKLSA-N 336.480 1.083 30 40 EDEB C=CCOC[C@@H]1CN(C(=O)c2ccncc2F)Cc2ccnn2C1 96189039 SIXZVSSXPJHZCT-CYBMUJFWSA-N 330.363 1.892 30 40 EDEB CCNC(=NCCN1CCc2cc(OC)c(OC)cc2C1)NCC 252494414 NUSHNRUKILDYCA-UHFFFAOYSA-N 334.464 1.637 30 40 EDEB CCn1cc(O[C@@H]2CN(CCOc3ccccc3C#N)C[C@H]2O)cn1 599502226 WXFNOISZFYDEOA-SJLPKXTDSA-N 342.399 1.278 30 40 EDEB COc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1O 1100617 GUXKXFJXDSHDBU-QGMBQPNBSA-N 342.359 1.180 30 40 EDEB Cc1cc(OC2CN(S(=O)(=O)c3ccccc3C#N)C2)cc(=O)o1 217753559 DWVYEZGAUDGLHZ-UHFFFAOYSA-N 346.364 1.272 30 40 EDEB CSc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1 100168609 GHMAZSADYOAIQY-VHDGCEQUSA-N 326.381 1.597 30 40 EDEB N#Cc1ccc(OCC(=O)NCc2nncn2-c2ccccc2)cc1 40513487 PAKBPGXSNULYSJ-UHFFFAOYSA-N 333.351 1.834 30 40 EDEB Cc1c(C(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)cnn1C 57234951 JJLFYJGYQZWJCH-QGZVFWFLSA-N 329.448 1.959 30 40 EDEB C=CCN1C(=O)c2ccc(C(=O)NCCCC(=O)OC)cc2C1=O 9576571 ANTSJMKEFMZCLK-UHFFFAOYSA-N 330.340 1.152 30 40 EDEB CCOC(=O)/C(C(N)=O)=C(/OC)C(=O)CC(=O)c1ccc(C)cc1 102780730 LNCFRDHEJANIEG-CCEZHUSRSA-N 333.340 1.086 30 40 EDEB C[C@H]1CCCCN1C(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1 60366836 XKFJRQYUDAENCN-QWHCGFSZSA-N 335.429 1.626 30 40 EDEB NC(=O)c1ccc(S(=O)(=O)/N=C(\O)COC2CCCCC2)cc1 48510870 ABBFGOGEBZXSBJ-UHFFFAOYSA-N 340.401 1.780 30 40 EDEB Cc1c(Cl)cccc1N/N=C(\C(=O)N1CCOCC1)C(N)=S 4468949 FSINEXJPFZVPEZ-PDGQHHTCSA-N 340.836 1.561 30 40 EDEB N#Cc1cccnc1N1CCCN(C(=O)COCC(F)(F)F)CC1 71823398 DFULHKONEXHICD-UHFFFAOYSA-N 342.321 1.571 30 40 EDEB CC(C)[C@@H](C#N)NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 69737628 VTWNKXNDLHIKOJ-RDTXWAMCSA-N 340.383 1.044 30 40 EDEB C[C@H](/N=C(/O)N1C[C@H](C)[C@@H](N2CCOCC2)C1)c1cncc(F)c1 329285211 GKLWTUDEMCFPFS-XEZPLFJOSA-N 336.411 1.848 30 40 EDEB O=c1cnn(C/C(O)=N/S(=O)(=O)c2ccccc2)c2ccccc12 42232296 BLWPIRQWPNZLMT-UHFFFAOYSA-N 343.364 1.742 30 40 EDEB N#Cc1ccc(NC(=O)N2CC3(CC(=O)N(CC4CC4)O3)C2)cc1 1549161052 DGMFSTSJPQDZIM-UHFFFAOYSA-N 326.356 1.718 30 40 EDEB C=CCN(CC=C)S(=O)(=O)c1nc(C(=O)OCC)n2ccccc12 1616038410 KWVNIJMWALYBML-UHFFFAOYSA-N 349.412 1.874 30 40 EDEB C/N=C(/NCCc1ccco1)NC[C@H]1CCCN(c2ncccn2)C1 153455635 DIVOQDDOAWDUHK-OAHLLOKOSA-N 342.447 1.694 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1C 101310750 CKWFFHUWFZRSPQ-LPPHJRPXSA-N 338.454 1.925 30 40 EDEB C/N=C(/NCc1ccc(OCCOC)nc1)NCc1nc(C)cs1 95350566 QKBFNMIZVAIPSV-UHFFFAOYSA-N 349.460 1.737 30 40 EDEB CC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/NC(N)=S)cc1 13764576 BIFMSKMMGLHLKT-UHFFFAOYSA-O 336.466 1.178 30 40 EDEB Cc1nc(C(=O)NC[C@@H](O)COc2ccc(F)cc2)ccc1C#N 71889237 BAESDKSZWTUDHZ-CQSZACIVSA-N 329.331 1.571 30 40 EDEB CC/N=C(/NC[C@H](C)CN1CCN(CC)CC1)N1CCC(C)CC1 72283461 BBPWMDCBRDOJDB-SFHVURJKSA-N 337.556 1.957 30 40 EDEB COc1ncnc2c1CN(C[C@@H](O)COc1ccc(C#N)cc1)CC2 97202191 RXVURBMNAXRHRH-CQSZACIVSA-N 340.383 1.155 30 40 EDEB Cc1cc(C)n(CC(=O)OCc2ccccc2[N+](=O)[O-])c(=O)c1C#N 408602688 DFQQGESIHVJQIX-UHFFFAOYSA-N 341.323 1.988 30 40 EDEB Oc1nc(O)c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(O)n1 409036885 WOEIWDRJRSPADL-KDFUSNODSA-N 338.139 1.307 30 40 EDEB Cc1cccnc1CNS(=O)(=O)c1ccc(C#N)cc1NCCO 1615046630 PXPBOAZOZPNIIX-UHFFFAOYSA-N 346.412 1.144 30 40 EDEB C=CCN1CCO[C@H]2CN(C(=O)Cc3ccc(C#N)cc3)CC[C@@H]2C1 1565548731 IYRJBUZXIRZBMH-MOPGFXCFSA-N 339.439 1.836 30 40 EDEB N#Cc1ccc(N2CCO[C@@H](C(=O)N3CCC(F)(F)CC3)C2)nc1 2086883020 UZSQUDMDRDUCDD-CYBMUJFWSA-N 336.342 1.416 30 40 EDEB Cn1ccc([C@@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)n1 585389750 LHUSUKOFMKUZKI-CQSZACIVSA-N 330.413 1.860 30 40 EDEB CCOC(=O)c1ccccc1NC(=O)C[C@H]1S/C(=N/C)N(C)C1=O 12377709 DWOQEDLNZSBFHQ-QIVXWBPLSA-N 349.412 1.752 30 40 EDEB N#Cc1ccccc1OCCN1C(=O)c2ccccc2S1(=O)=O 32852817 LTROHLKGDHLPDI-UHFFFAOYSA-N 328.349 1.782 30 40 EDEB C=CCN1C(=O)C2(CCCCC2)N[C@@]12C(=O)Nc1cc(O)ccc12 78784751 KSFUROGLFWIIJK-GOSISDBHSA-N 327.384 1.818 30 40 EDEB C[C@@H](C#N)OC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 25169688 JRUXMPKMUXLRKE-RYUDHWBXSA-N 340.376 1.682 30 40 EDEB C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1 56140079 DFQKJWNAKWYGBG-CQSZACIVSA-N 343.470 1.667 30 40 EDEB CN(Cc1ccccc1Br)C(=O)Cn1cnc(C#N)n1 14143689 AXCJXELUCXLXPR-UHFFFAOYSA-N 334.177 1.571 30 40 EDEB N#Cc1ccnc(N2CCN(Cn3nccc3-c3ccncc3)CC2)c1 71847144 PGZGMAWRRVIVIJ-UHFFFAOYSA-N 345.410 1.991 30 40 EDEB Cn1cc([C@H]2C[C@@H]2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cn1 71830418 MJTJVJJZGVNWCQ-MOPGFXCFSA-N 349.438 1.740 30 40 EDEB CC(C)S(=O)(=O)NC[C@@H]1CCCN(C(=O)C#Cc2ccccc2)C1 95406163 OUQXANAVBOQDAZ-KRWDZBQOSA-N 348.468 1.605 30 40 EDEB C#CCOc1cc(F)ccc1NC(=O)N[C@H](C)CN1CCN(C)CC1 76081679 AFDYYQUBIASMNB-CQSZACIVSA-N 348.422 1.595 30 40 EDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]1(C#N)CO 218200570 KSOSWCUSEXWDBO-UPJWGTAASA-N 344.230 1.852 30 40 EDEB C#CCOCC1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1 49028860 FTPAKVDDECCMGP-UHFFFAOYSA-N 349.452 1.739 30 40 EDEB N#CCc1ccc(OC[C@@H](O)CN2CCC[C@@H]2Cn2cncn2)cc1 69629455 OZBBZYXSDQGPLF-SJORKVTESA-N 341.415 1.248 30 40 EDEB C=CCN(CC=C)C(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O 5428131 SITULTIBVJTZRA-UHFFFAOYSA-N 349.394 1.783 30 40 EDEB CC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@H]2c1ccc(O)c(O)c1 100254966 DUNDRVISRGJAFI-QWHCGFSZSA-N 332.316 1.605 30 40 EDEB N#Cc1cccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)c1 12608663 PWVAIMGHMMBIGS-UHFFFAOYSA-N 334.335 1.590 30 40 EDEB C[C@H](NC(=O)NCCCc1n[nH]c(N)c1C#N)c1ccccc1F 44909851 ACRGMKHNARQAJW-JTQLQIEISA-N 330.367 1.996 30 40 EDEB Cc1ccc2nc3c(cc(C#N)c(=O)n3C[C@@H]3CCCO3)c(=O)n2c1 2237673 IOVQZFIHZTVEEM-ZDUSSCGKSA-N 336.351 1.369 30 40 EDEB C[C@H](O/N=C/c1ccc(Cl)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 15370161 VFKVTEJPGCWIEW-FALWEENKSA-N 344.820 1.382 30 40 EDEB Cc1nn(CC(=O)NCc2cccc(Cl)c2)c(=O)c(C#N)c1C 7385229 RRAROTMMPRAKRH-UHFFFAOYSA-N 330.775 1.702 30 40 EDEB N#Cc1c2n(c(=O)n(Cc3ncc(-c4ccccc4)o3)c1=O)CCC2 7394166 IYBAKPVYFFDDBJ-UHFFFAOYSA-N 334.335 1.531 30 40 EDEB C=CCN1C(=O)C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C1=O 9513116 NNLCYCKMIGKMLK-UHFFFAOYSA-N 346.730 1.867 30 40 EDEB CC/N=C(/NCc1noc(C)n1)N1CCN(c2cccc(C)c2)CC1 88925106 LUNFOYXDLCGUDR-UHFFFAOYSA-N 342.447 1.974 30 40 EDEB C#CCOC[C@H]1CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1 49031847 PQOQSMAFODBKEO-HNNXBMFYSA-N 335.425 1.940 30 40 EDEB COC(=O)c1ccc(OCCn2nc(C)c(C)c(C#N)c2=O)cc1 48333244 VAVRANGTUWNUOG-UHFFFAOYSA-N 327.340 1.597 30 40 EDEB C#CCOC[C@@H]1CCCN(S(=O)(=O)c2cc(F)ccc2OC)C1 49031844 PMQSQAQMPKVMEZ-CYBMUJFWSA-N 341.404 1.885 30 40 EDEB C=CCN1CCO[C@@H]2CN(S(=O)(=O)c3cccs3)CC[C@@H]2C1 96249633 XEWFJSBFCHHWLU-ZIAGYGMSSA-N 342.486 1.646 30 40 EDEB O=C(C(F)F)N1C[C@@H](NC(=O)C(F)(F)F)CC[C@H]1C(F)(F)F 585086093 VJLRIJYWTFGIRA-WHFBIAKZSA-N 342.186 1.852 30 40 EDEB Cn1ccnc1[C@@H]1OCCC[C@H]1CNc1n[nH]c(C2CC2)c1C#N 594947031 WEOFNRHIVFDLEL-SWLSCSKDSA-N 326.404 2.472 30 40 EDEB CCC[C@@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O 100092564 WOGGNUSPRWNNDB-WXSAJPJJSA-N 334.379 1.952 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 17862241 KXAFSTSSWMNRIG-ZHNYTEGSSA-N 342.417 1.443 30 40 EDEB N#Cc1ccc(CN2CCN(S(=O)(=O)c3cccnc3)CC2)cc1 31785955 CWYUHDIDOBJKRD-UHFFFAOYSA-N 342.424 1.460 30 40 EDEB N#Cc1c(NC(=O)COC(=O)C2=COCCO2)sc2c1CCCC2 3571183 CMHQQTVAQOZCMJ-UHFFFAOYSA-N 348.380 1.868 30 40 EDEB Cc1nnc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)s1 53288263 PSPFMZMZMZKUNP-UHFFFAOYSA-N 331.386 1.298 30 40 EDEB C[C@@H](C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)n1ccnc1 48250178 VCRYKKLFCMKYPG-LBPRGKRZSA-N 340.387 1.530 30 40 EDEB C#CCCN1CCN(C(=O)c2[nH]c(C)c(C(=O)OCC)c2C)CC1 58197889 RWMYNBCDCLRNDQ-UHFFFAOYSA-N 331.416 1.589 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1 101314759 YKMSQDAHPIRVEJ-UCYUTRIASA-N 342.417 1.755 30 40 EDEB Cc1cc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)ccc1N1CCCC1 14279709 WWWYYJBIMWXTKR-UHFFFAOYSA-N 339.399 1.608 30 40 EDEB N#Cc1nc(CCNC(=O)c2ccccc2)oc1N1CCOCC1 72238506 VTUSNYGPOQQHPK-UHFFFAOYSA-N 326.356 1.355 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 95915216 ACKGGHPNEUVLQI-ZFHNCLSMSA-N 346.380 1.586 30 40 EDEB O=C1Nc2c(Cl)cc(Cl)cc2/C1=N/N[C@@H]1CCS(=O)(=O)C1 13300958 BCHHJQYQMSHTOW-SSDOTTSWSA-N 348.211 1.426 30 40 EDEB CS(=O)(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 33048045 ZJLVVWZVUFZXJA-UHFFFAOYSA-N 345.446 1.309 30 40 EDEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cccc(OC)c1 4915720 BIUXZEVTMVMYQA-CKUKBARFSA-N 343.379 1.951 30 40 EDEB N#Cc1ccc(N2CCN(C(=O)N3CCCC3)CC2)c([N+](=O)[O-])c1 12785851 ROLNIACBLRPAIX-UHFFFAOYSA-N 329.360 1.804 30 40 EDEB C=CCNC(=O)c1cc(OC)c(OC)cc1N(C)S(=O)(=O)CC 22252494 PMINOZCMVZHQCI-UHFFFAOYSA-N 342.417 1.406 30 40 EDEB COC(=O)C(OC)(OC)[C@@H](c1ccc(OC)cc1)[C@H](C#N)C(=O)O 4568211 HGKSIAYIAGUPIA-STQMWFEESA-N 337.328 1.165 30 40 EDEB C[C@@](C#N)(NC(=O)CSc1nnnn1-c1cccc(F)c1)C1CC1 6582150 RDWFVYIREYVPCP-HNNXBMFYSA-N 346.391 1.702 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)NCc2ccc(F)cc2)C1=O 5817495 FAVABEPGOXVDCP-BUHFOSPRSA-N 331.347 1.844 30 40 EDEB C[C@@H](O/N=C/c1ccc(Cl)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1 15370163 VFKVTEJPGCWIEW-DAQGGLHGSA-N 344.820 1.382 30 40 EDEB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[C@H](C#N)CCC#N)C1=O 7206560 SBCHMOJCKQNTQW-APPDUMDISA-N 340.339 1.626 30 40 EDEB C=CCNC(=O)NC(=O)CN(CCCO)[C@H]1CCc2ccccc21 71907415 MSPUCUZXVHRLBN-INIZCTEOSA-N 331.416 1.370 30 40 EDEB CC1(C)CC(=O)[C@@H]2[C@H](C1)O[C@H](N)[C@@H](C#N)[C@H]2c1cnn(CCF)c1 408717902 BULYMSNRUSHGNZ-GZFHQYITSA-N 334.395 1.765 30 40 EDEB C=CCc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(OC)c1O 6441168 KOBLHYFXFYYAQZ-AATRIKPKSA-N 345.311 1.585 30 40 EDEB CCN=c1nc(N2CCN(Cc3ccc(C#N)cc3)CC2)cc(C)[nH]1 1889125226 DAFATGWCMKGHAP-UHFFFAOYSA-N 336.443 1.833 30 40 EDEB N#Cc1cccnc1N1CCN(c2cccc(-n3ccnc3)n2)CC1 363834559 RJUMNXFCIIBCPW-UHFFFAOYSA-N 331.383 1.861 30 40 EDEB C#CCNC(=O)CN(C)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 52638637 JOXRNOITLJRPKB-ZFWWWQNUSA-N 327.211 1.633 30 40 EDEB N#Cc1ccc(N2CCN(S(=O)(=O)c3cccnc3)CC2)c(F)c1 58278902 LPMBCIJCDZONLY-UHFFFAOYSA-N 346.387 1.603 30 40 EDEB C#CCOC1CCN(C(=O)CNC(=O)c2cc(F)cc(F)c2)CC1 95395277 TYYQGPICKDNSBL-UHFFFAOYSA-N 336.338 1.335 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CCN(c2nccs2)CC1 11413677 JTLRBLGELYLAMK-CZUORRHYSA-N 335.477 1.708 30 40 EDEB C[C@@H]1CN(c2cccc(F)c2C#N)CCN1c1ccc2nncn2n1 69616471 RPHAEHVJAREPNN-GFCCVEGCSA-N 337.362 1.850 30 40 EDEB CC(C)(C)CN(CCC#N)C(=O)Cc1ccc(-n2cnnn2)cc1 69697247 RAWFTWGHCWNLDC-UHFFFAOYSA-N 326.404 1.993 30 40 EDEB N#Cc1cc(Br)ccc1NCCC(=O)N1CCOCC1 97083777 KAIUQURZXGZFRT-UHFFFAOYSA-N 338.205 1.982 30 40 EDEB C=CCOc1ccc(NC(=O)[C@@]23C[C@@H]2CCN(C)S3(=O)=O)cc1 225953174 YHRULXNXBQHLSL-BLLLJJGKSA-N 336.413 1.614 30 40 EDEB CC[C@@H](CO)N1CCN([C@@H]2CCN(c3sccc3C#N)C2=O)CC1 83214139 WJLXICVXCRWMIB-LSDHHAIUSA-N 348.472 1.114 30 40 EDEB N#Cc1cc2c([nH]c1=O)CCN(C(=O)c1cnn(-c3ccccc3)n1)C2 225682500 DIRWOSQERLRLOQ-UHFFFAOYSA-N 346.350 1.026 30 40 EDEB CCOc1ccc([C@H]2[C@]3(C#N)[C@]4(N=C(N)[C@@]23C#N)OC[C@H](C)O4)cc1 103027858 VNKUUOCXADILGN-DARGJBLHSA-N 338.367 1.662 30 40 EDEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1cccnc1 1431734 DANXXGIEOKYGMR-LBPRGKRZSA-N 338.367 1.659 30 40 EDEB COCC/N=C(/NCCNc1ncccc1C#N)NCc1ccco1 95405056 VGWJJQNKWIHPPB-UHFFFAOYSA-N 342.403 1.340 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(C)c(I)c1 102766634 WVMPOKHLJUWSDK-VIFPVBQESA-N 342.136 1.668 30 40 EDEB C/N=C1\S[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)CC(=O)N1C 100637659 JGNCUEMUKLIDNQ-YOJQOHNYSA-N 335.385 1.361 30 40 EDEB COc1cccc(NC(=S)N/N=C/c2c(CO)cnc(C)c2O)c1 5164404 ALZIJVPSRSWOEW-QGMBQPNBSA-N 346.412 1.917 30 40 EDEB O=c1[nH]nc(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[nH]1 6423848 DYRFGROYMNMZMI-FRKPEAEDSA-N 331.719 1.818 30 40 EDEB Cc1cc(C)n(CN2CCN(S(C)(=O)=O)CC2)c(=S)c1C#N 14200318 NTILKBQBVXPOBT-UHFFFAOYSA-N 340.474 1.241 30 40 EDEB C[C@@H]1CN(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)C[C@@H](C)O1 67100161 FJEAYNNJXPEAPR-ZIAGYGMSSA-N 343.431 1.741 30 40 EDEB N#C[C@@]1(NC(=O)[C@@H]2CC(c3cc(F)ccc3F)=NO2)CCSC1 69699515 RTSLWFSJISEFGW-ZFWWWQNUSA-N 337.351 1.973 30 40 EDEB Cc1cc(=O)[nH]c(N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)n1 96681281 GRZDCOFPAFXTCP-WQRHYEAKSA-N 336.348 1.211 30 40 EDEB Cc1cc(N(CCC#N)C(=O)CN2C(=O)CN(C)C2=O)ccc1Cl 120095372 OGGMURAVLFKRIZ-UHFFFAOYSA-N 348.790 1.789 30 40 EDEB CCn1cc(C#N)c(=O)n(CC(=O)N2CCC[C@H]3CCCC[C@@H]32)c1=O 21593261 UUCAKRSNDJTHLE-HIFRSBDPSA-N 344.415 1.083 30 40 EDEB Cc1nc(C(=O)N2CCC[C@H]2C(=O)N2CCSCC2)ccc1C#N 78930686 RAFZXNHTDCHPBE-HNNXBMFYSA-N 344.440 1.442 30 40 EDEB C=CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1csnn1 4965234 PJCAPVDXJAPAGP-UHFFFAOYSA-N 334.376 1.622 30 40 EDEB CCN(CC)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)CC(C)C 24204721 VWEVPIKFADZSPS-ZDUSSCGKSA-N 335.452 1.124 30 40 EDEB N#Cc1ccc(N2CC[C@H](N3CCN(C(=O)C4CC4)CC3)C2=O)cc1 24595552 UEONDRPMTBBRQV-KRWDZBQOSA-N 338.411 1.218 30 40 EDEB N#Cc1c[nH]c(C(=O)N2C[C@@H]3OCCN(Cc4ccccc4)[C@@H]3C2)c1 107519418 NAZXMYHUZILOPY-MSOLQXFVSA-N 336.395 1.612 30 40 EDEB C[C@](C#N)(NC(=O)CN1CCN(c2ccccc2F)CC1)C1CC1 58135318 LULTZUSGLNHXAG-GOSISDBHSA-N 330.407 1.756 30 40 EDEB CCNC(=O)NC(=O)[C@H](C)N1CCN(c2ccc(C#N)cc2F)CC1 58330334 JOUIUVLKZRKWAC-LBPRGKRZSA-N 347.394 1.054 30 40 EDEB CCOc1cc(/C=N/Nc2nnc(C(C)(C)C)c(=O)n2N)ccc1O 27526259 PKVQPFJEWWFXQF-GIJQJNRQSA-N 346.391 1.200 30 40 EDEB N#CCNC(=O)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1 13944848 KAFAALDAVFCGQP-LBPRGKRZSA-N 328.347 1.338 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccco2)c1 14701519 HILYMTBQEOFYDD-GFCCVEGCSA-N 332.381 1.682 30 40 EDEB CC(=O)c1cccc(O[C@@H](C)/C(O)=N/S(=O)(=O)N2CCCC2)c1 68902476 PFIVCKWMNBATIT-LBPRGKRZSA-N 340.401 1.954 30 40 EDEB N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)C[C@@H]2CCCO2)cc1 69777109 DPJOCASWTLGYGE-LSDHHAIUSA-N 345.424 1.967 30 40 EDEB COc1ccc(C(=O)NCC/N=C(/N)NCCc2ccccc2)cc1 69892622 SUGAVKLIFISPDT-UHFFFAOYSA-N 340.427 1.572 30 40 EDEB N#Cc1ccc(NC[C@H]2CCN(Cc3cccc(C(N)=O)c3)C2)nc1 65474107 DQDVLLUSCQRBTP-MRXNPFEDSA-N 335.411 1.986 30 40 EDEB N#Cc1ccc(OC2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)cc1 69618778 HYAWYJNQLZNOAO-SFHVURJKSA-N 343.427 1.697 30 40 EDEB Cc1nnc2n1C[C@@H](N[C@H](C)C(=O)Nc1sccc1C#N)CC2 97199453 ZMMNFORVBAFOCR-SKDRFNHKSA-N 330.417 1.451 30 40 EDEB Cc1nnc(N/N=C/c2ccccn2)nc1N/N=C/c1ccccn1 27579548 HKRXJMOKMNVUTB-ROUMAOROSA-N 333.359 1.862 30 40 EDEB Cn1cccc1[C@H](O)CCNC(=O)C(=O)Nc1ccccc1C#N 217946349 RHPYLEGEFXBWSU-OAHLLOKOSA-N 326.356 1.075 30 40 EDEB N#Cc1ccc(N2CCCN(CC(=O)Nc3nncs3)CC2)cc1 52800768 FUKXSYGVGFRMON-UHFFFAOYSA-N 342.428 1.561 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCCC2)cc1 58197673 YKBPKZKJIOLIAE-INIZCTEOSA-N 347.440 1.724 30 40 EDEB Cc1nnnn1-c1cccc(NCC(=O)N[C@@](C)(C#N)C(C)C)c1 29688009 FJSZNGPXTFDFOB-INIZCTEOSA-N 327.392 1.437 30 40 EDEB CC(=O)N1CC[C@H](N[C@@H](C)C(=O)NC2(C#N)CCCCC2)[C@@H](C)C1 95402466 GLEKHNVFOLPSCH-DZKIICNBSA-N 334.464 1.564 30 40 EDEB Cc1cc(C)n(C[C@@H](C)NC(=O)CN(C)c2ccc(C#N)cn2)n1 67797905 TYZQZBZVRYMFSR-CYBMUJFWSA-N 326.404 1.408 30 40 EDEB N#C[C@H](NC(=O)[C@H]1CC(=O)N(C2CC2)C1)c1cnn(-c2ccccc2)c1 68399030 KTILRVSIMXUSAJ-GUYCJALGSA-N 349.394 1.564 30 40 EDEB CC(C)[C@@H](C#N)NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 69737626 VTWNKXNDLHIKOJ-KDOFPFPSSA-N 340.383 1.044 30 40 EDEB COCc1nn2c(N)c(C#N)nnc2c1-c1ccc(OC)c(OC)c1 20636157 NGBBDDIRVPZOBV-UHFFFAOYSA-N 340.343 1.409 30 40 EDEB N#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)c(O)c1 585121748 YDHJANOLQOOTML-CQSZACIVSA-N 327.384 1.642 30 40 EDEB CCCNC(=O)CCN/C(=N/Cc1ccccc1)NCCCOC 78751964 WXIHXBZXSOLUEE-UHFFFAOYSA-N 334.464 1.675 30 40 EDEB C=CCCCCCCCC[C@@H]1C(=O)O[C@H](C(=O)O)[C@@]1(O)C(=O)O 248295254 WQBURULAXWBFLG-XHBSWPGZSA-N 328.361 1.735 30 40 EDEB biogenic,in-vitro Cc1nc2ccc(N3CCN(c4cc(C#N)ccn4)CC3)nn2c1C 2087000722 FKIQESYBGICRFW-UHFFFAOYSA-N 333.399 1.939 30 40 EDEB Cc1nn(-c2ccccc2)c(COC(=O)[C@@H]2CCC(=O)NC2)c1C#N 51574463 JAHRVDAFUBGKNW-CYBMUJFWSA-N 338.367 1.622 30 40 EDEB N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 101306586 HMZSVFPDKHORKE-BLCHQYFCSA-N 349.437 1.197 30 40 EDEB COc1ccnc(N2CCN(c3oc(C4CC4)nc3C#N)CC2)n1 29174647 BMOYIIHUMZPNNX-UHFFFAOYSA-N 326.360 1.549 30 40 EDEB C[C@@H](C(=O)NC(C)(C)C)N1CCN(c2oc(C3CC3)nc2C#N)CC1 29249258 MDGVFGUNSFVPTD-LBPRGKRZSA-N 345.447 1.849 30 40 EDEB N#Cc1ccc(C(=O)NS(=O)(=O)N2CCOc3ccccc32)cc1 65564970 HRQONOJPYVAQJC-UHFFFAOYSA-N 343.364 1.432 30 40 EDEB N#Cc1ncn(CC(=O)Nc2ccnn2Cc2cccc(Cl)c2)n1 14144513 LODLQOPDJNPKIS-UHFFFAOYSA-N 341.762 1.687 30 40 EDEB Cc1nn(CC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)c(=O)c(C#N)c1C 7384897 CRXDVHPPKYBOPR-QMTHXVAHSA-N 345.403 1.136 30 40 EDEB CC(C)N1CCCC[C@@H]1C(=O)OCC(=O)N(CCC#N)CCC#N 71921328 VMDJLTRVYDVLLZ-OAHLLOKOSA-N 334.420 1.448 30 40 EDEB Cc1oc(NC(=O)CN2CCN([C@H](C#N)C(C)C)CC2)c(C#N)c1C 69598612 QTNWVOLEBDAXRB-MRXNPFEDSA-N 343.431 1.872 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCOC[C@@H]2[C@H]2CCC[C@@H]2O)c1 583616365 IZBZWTOIGYJZGA-OAGGEKHMSA-N 336.413 1.109 30 40 EDEB Cc1nc(N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)nc(O)c1F 1888866839 DMPAZNFVXSAWOX-BETUJISGSA-N 340.362 1.469 30 40 EDEB C=CCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O 323580 IRLWRZKVBUVQSG-UHFFFAOYSA-N 337.383 1.625 30 40 EDEB COc1ccc([C@@H]2[C@H](C)[C@]3(O)C[C@@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 128211 LSFCELFCWAUWCH-HZKQVJRISA-N 336.351 1.181 30 40 EDEB O=C(NC1CCCCC1)[C@@H]1C(=O)N(C2CCCCC2)C(=O)/C1=N/O 104274433 NRXBGXYRTVTONQ-DVDIPCOMSA-N 335.404 1.583 30 40 EDEB CN(C(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)c1ccccc1 23617004 KUIMYDFHPIBZOW-UHFFFAOYSA-N 343.408 1.987 30 40 EDEB N#CCN(CC#N)C(=O)CCN1CCO[C@H](c2ccc(Cl)cc2)C1 65608092 MEXBTMCRHXQQEJ-INIZCTEOSA-N 346.818 1.979 30 40 EDEB C/N=C(/NCCCO[C@@H](C)c1ccccc1)N1CCN(C(C)=O)CC1 71804089 MGLCGSXJMQEEIU-INIZCTEOSA-N 346.475 1.894 30 40 EDEB N#CCC[C@@H](C#N)CN1CCC[C@@H](NS(=O)(=O)c2ccccc2)C1 69878506 OLHJYHRNMBNAFD-JKSUJKDBSA-N 346.456 1.873 30 40 EDEB Cn1cc(C#N)cc1C(=O)N1CCOC[C@@H]1CC(=O)c1ccco1 95418248 LVPMZKCPIJUWOX-ZDUSSCGKSA-N 327.340 1.604 30 40 EDEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccccc2)[C@H]1S(C)(=O)=O 242538665 JAZXNKZQBHGWAS-XJKCOSOUSA-N 339.413 1.659 30 40 EDEB C=CCN1/C(=N\C(=O)C(CC)CC)S[C@@H]2CS(=O)(=O)C[C@@H]21 11999704 MHZCDYYESGFVEI-PPIUEQTRSA-N 330.475 1.706 30 40 EDEB O[C@H](CON=C1c2ccccc2-c2ccccc21)CN1CCNCC1 19891680 SGMXFQNCTRIYGN-HNNXBMFYSA-N 337.423 1.702 30 40 EDEB N#Cc1ccc(CN2CCO[C@H](C(=O)N3CCCCC3)C2)c(F)c1 1888901260 OLDCIVIPJAKXEV-KRWDZBQOSA-N 331.391 1.911 30 40 EDEB C=CCN1CCO[C@H]2CN(C(=O)c3ccc(CC)nc3)CC[C@@H]2C1 1565549329 PHMMBZRYPURVPV-AEFFLSMTSA-N 329.444 1.993 30 40 EDEB N#Cc1cc2c(nc1SCC(=O)Nc1nonc1N)CCCC2 4694315 KTWDRJDIZIAVPU-UHFFFAOYSA-N 330.373 1.528 30 40 EDEB C#CCn1c(=O)c(C(=O)OCC)c(O)c2cnc(-c3ccccc3)nc21 100227242 OZMCUTNZSIQPOY-UHFFFAOYSA-N 349.346 1.974 30 40 EDEB Cc1ccc2nc3c(cc(C#N)c(=N)n3Cc3ccco3)c(=O)n2c1 100674263 IFDDKXIRNYVOOD-UHFFFAOYSA-N 331.335 1.950 30 40 EDEB C[C@@H](NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@H]1CCCO1 40509152 ZMDNAVHCSBILQQ-CZUORRHYSA-N 328.416 1.853 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CO)[C@H]1c1ccc(Br)cc1 77897 JJTRGFOLAWKGQU-NSHDSACASA-N 326.146 1.683 30 40 EDEB COc1ccc(-c2nn(CCC#N)cc2C(=O)N2CCOCC2)cc1 4516897 NJQOKLVDPYJXDE-UHFFFAOYSA-N 340.383 1.945 30 40 EDEB N#CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 3281910 REWDDNAJJLCTMA-INIZCTEOSA-N 334.331 1.961 30 40 EDEB N#CCc1ccc(OC[C@@H](O)Cn2nnc(-c3ccccc3)n2)cc1 58218533 VVQARTHBEDOIJQ-INIZCTEOSA-N 335.367 1.846 30 40 EDEB N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)NC2CC2)CC1 44911623 VOXCOZBDUCFFQU-UHFFFAOYSA-N 327.344 1.800 30 40 EDEB COc1ccc(S(=O)(=O)N(C)CCCC(=O)OCC#N)cc1 10747587 RHUNHYWQLDSQNT-UHFFFAOYSA-N 326.374 1.163 30 40 EDEB Cn1cc(S(=O)(=O)N2CCC(Oc3ccc(C#N)cc3)CC2)cn1 65620612 FXTWCKIZKZDCJY-UHFFFAOYSA-N 346.412 1.524 30 40 EDEB CSc1ccc(/C=N/N2C(=N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 9577342 ZFUUPWACOYBMFP-SPANMFPLSA-N 341.483 1.892 30 40 EDEB CC(C)[C@H](C#N)N1CCN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1 71897193 VDYMMKZAFHPEMH-INIZCTEOSA-N 345.403 1.359 30 40 EDEB O=C(NCC#CCN1CCOCC1)c1cc(-c2ccccc2)on1 75164868 FOQFCBWAEKZYAO-UHFFFAOYSA-N 325.368 1.407 30 40 EDEB N#CCCN(CCC#N)C(=O)CN1CCO[C@H](c2nccs2)C1 97200054 QMLRZZYXWISDJY-ZDUSSCGKSA-N 333.417 1.172 30 40 EDEB CC(C)=NN(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1 575423298 ZTPFMWPBYRYILN-CQSZACIVSA-N 325.390 1.980 30 40 EDEB CCOC(=O)C1=C(C)N/C(=N\C#N)N[C@@H]1c1ccc([N+](=O)[O-])cc1 6205997 ACLCEDXCHRXAHO-CYBMUJFWSA-N 329.316 1.503 30 40 EDEB COc1ccc([C@H]2c3cnn(C(C)C)c3NC(=O)[C@H]2[N+](=O)[O-])cc1O 100254834 SJAKLHYJYISKMK-KBPBESRZSA-N 346.343 1.908 30 40 EDEB CC(C)(C)c1nnnn1CN1CCN(c2cc(C#N)ccn2)CC1 40527835 KGKJRPDURNHMRF-UHFFFAOYSA-N 326.408 1.017 30 40 EDEB C[C@H](C(=O)N(C)CCC#N)N1CCC(CN2CCCCC2=O)CC1 72663900 REYUCKKUXVRBFZ-OAHLLOKOSA-N 334.464 1.471 30 40 EDEB Cc1csc([C@H](C#N)C(=O)Cn2nnn(-c3ccccc3)c2=O)n1 23107049 ZWLYZXVYPQDCPM-GFCCVEGCSA-N 340.368 1.070 30 40 EDEB N#CC(C#N)/N=N\c1ccc(S(=O)(=O)Nc2ncccn2)cc1 104123289 QRVYFVRALGRXET-HNENSFHCSA-N 327.329 1.777 30 40 EDEB CCn1c(C)cc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c1C 29750321 LPWXCZZOCJLAPB-UHFFFAOYSA-N 340.383 1.538 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 5488984 ARTZLTQBSZAUPN-UTBUBNTNSA-N 328.390 1.447 30 40 EDEB CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc([N+](=O)[O-])cc2)c1=O 27526257 LSJAJABWXXUWPY-CAOOACKPSA-N 341.331 1.374 30 40 EDEB C[C@H]1CC(=O)C2=C(CC[C@@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@]23O)C1 35458913 UTAIBCIOWTVUDJ-IIWNPRHNSA-N 344.363 1.174 30 40 EDEB biogenic,in-vitro Cn1cnc2c(N3CCN(Cc4ccc(C#N)cc4)CC3)ncnc21 604559425 SFKSTILLXCLCHQ-UHFFFAOYSA-N 333.399 1.557 30 40 EDEB C[C@@H]1C[C@H]1C(=O)N1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 575404625 OJXOCSGGTKFOFX-SOKJMZBUSA-N 341.411 1.852 30 40 EDEB N#Cc1ccc(NCC(=O)N[C@H](CO)[C@@H](O)C2CCCCC2)cc1 585128863 PKSMCKNXLHINLY-AEFFLSMTSA-N 331.416 1.388 30 40 EDEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 487750 LKJPAWYTDDAKLF-AWEZNQCLSA-N 343.335 1.880 30 40 EDEB biogenic CC(C)n1[nH]c(=O)c2c1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(F)cc1 100255098 BTIDZZARYVEUPE-PWSUYJOCSA-N 334.307 1.626 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2cccc(N(C)C)c2)C1=O 8997153 DAJXZUXTUFLSSV-SDNWHVSQSA-N 328.372 1.703 30 40 EDEB CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(\C)N)C(=O)[C@@]12C 104199534 SPBCRTZCVHEBTB-VTSXBNNFSA-N 343.335 1.527 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC[C@@H](C)N1CCN(C)CC1 71867474 IUNWUWWPLJYZAL-CABCVRRESA-N 330.432 1.078 30 40 EDEB C=CCN1C(=O)C(=O)N(Cc2nnc(-c3cccc(Cl)c3)o2)C1=O 69566424 IHKSLHRVFSWIMQ-UHFFFAOYSA-N 346.730 1.867 30 40 EDEB Cc1csc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)n1 170909484 PADSEVCEFPWYHY-UHFFFAOYSA-N 339.465 1.819 30 40 EDEB C[C@H](Oc1cccc(-n2cnnn2)c1)C(=O)Nc1cccc(C#N)c1 5474413 KMXACTCSNDKXHV-LBPRGKRZSA-N 334.339 1.940 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(OCC(F)(F)C(F)F)nc1 102765614 RVPLBOIQCIDOAQ-QMMMGPOBSA-N 333.241 1.429 30 40 EDEB Cc1noc([C@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)n1 40556011 RVKJNHFKEBSNDX-ZDUSSCGKSA-N 332.385 1.818 30 40 EDEB C[C@H](Oc1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(C#N)cc1 12769192 XMPIJISEYFOCNK-LBPRGKRZSA-N 334.339 1.940 30 40 EDEB COc1ccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 100937490 YYDKCTVTWITPBU-GNSSOAERSA-N 340.426 1.317 30 40 EDEB O=C(C#Cc1ccccc1)N[C@@H](C(=O)N1CCOCC1)c1ccccc1 95406150 WBJBTSJZOIDGBW-HXUWFJFHSA-N 348.402 1.754 30 40 EDEB C[C@H]1CCCN([C@@H](C)CNC(=O)NCCCc2n[nH]c(N)c2C#N)C1 65584929 WYLWONBGJNDECA-STQMWFEESA-N 347.467 1.216 30 40 EDEB C#CCCN1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 65516515 GREZLQUWWMXCDC-UHFFFAOYSA-N 332.411 1.961 30 40 EDEB N#CCCN(/N=C/c1cccnc1)C1=NS(=O)(=O)c2ccccc21 4681938 XRBIUBSOGGGYQT-XDHOZWIPSA-N 339.380 1.780 30 40 EDEB N#C[C@H]1COCCN1C(=O)COc1ccccc1Br 96486752 KJAVMLNFPXBFNB-JTQLQIEISA-N 325.162 1.579 30 40 EDEB C/N=C(/NCCCO[C@H](C)c1ccccc1)N1CCN(C(C)=O)CC1 71804090 MGLCGSXJMQEEIU-MRXNPFEDSA-N 346.475 1.894 30 40 EDEB C=CCNC(=O)CN1CCN(C(=O)Nc2ccc(N(C)C)cc2)CC1 71911689 JSUWYOCMAMFMAO-UHFFFAOYSA-N 345.447 1.204 30 40 EDEB N#Cc1ccsc1N1CC[C@H](N2CCC[C@H](CCC(N)=O)C2)C1=O 97013138 IRAUCFQQRKKRCL-OCCSQVGLSA-N 346.456 1.703 30 40 EDEB Cc1oc(NC(=O)[C@@H](C)N2CCN(C(C)(C)CO)CC2)c(C#N)c1C 72289466 AVHVHKIYCQJSMI-CYBMUJFWSA-N 348.447 1.484 30 40 EDEB C/N=C(/NCc1noc(C)n1)N1CCN(Cc2cccc(C)c2)CC1 88922796 QMPPFCQXVBPSOU-UHFFFAOYSA-N 342.447 1.580 30 40 EDEB N#Cc1ccnc(N2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)c1 68803944 KIIDLYFWRDWJRG-SFHVURJKSA-N 347.422 1.881 30 40 EDEB CCOC(=O)C1=C(C)N/C(=N/[N+](=O)[O-])N[C@@H]1c1cccc([N+](=O)[O-])c1 35167707 AGXHNHOPCPUDQT-GFCCVEGCSA-N 349.303 1.214 30 40 EDEB COCCc1noc(CC2CCN(c3cnc(C#N)cn3)CC2)n1 528119523 PHFXFAGCRSHDFB-UHFFFAOYSA-N 328.376 1.379 30 40 EDEB Cc1cccc(S(=O)(=O)N[C@@H]2CNC[C@H]2c2ccccc2)c1C#N 571424044 TVYYFFBTBYYKTC-DLBZAZTESA-N 341.436 1.901 30 40 EDEB C=CCN1CCN(S(=O)(=O)c2cn(C)cn2)Cc2cccnc21 96045655 GFOXADCZLHGWGV-UHFFFAOYSA-N 333.417 1.012 30 40 EDEB Cn1cc([C@@H]2CC(=O)NC23CCN(Cc2cccc(C#N)c2)CC3)cn1 96199775 IZLZFSFPWDFQHC-SFHVURJKSA-N 349.438 1.930 30 40 EDEB CN1CCC[C@@H](CNC(=O)c2ccc(C#N)cn2)[C@@H]1c1cncn1C 583619654 YHEQYWWTYFRRHO-WMLDXEAASA-N 338.415 1.500 30 40 EDEB CC1CC(NS(=O)(=O)c2ccc(C#N)cc2N2CC[C@H](O)C2)C1 1615050877 HSHDKTGVXRARRA-UBHUBRDASA-N 335.429 1.206 30 40 EDEB Cc1ccc([N+](=O)[O-])c(OCCC(=O)Nc2ccn(CCC#N)n2)c1 390833959 PJAPVENYSBGFRD-UHFFFAOYSA-N 343.343 2.421 30 40 EDEB CCCOc1cn(-c2ccccc2)nc1C(=O)[C@H](C#N)C(=O)NC 100819243 DULWMRBUHWUSAY-ZDUSSCGKSA-N 326.356 1.730 30 40 EDEB C=C1C(=O)[C@]23[C@@H](O)[C@H]1CC(=O)[C@H]2[C@]1(CO)CCCC(C)(C)[C@H]1C[C@H]3O 14760005 QNSMDRVETBBHCI-AECLYTTOSA-N 348.439 1.247 30 40 EDEB CCCC(=O)Nc1n[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12 169858408 ZXYVYYGVHZWKGW-UHFFFAOYSA-N 330.197 1.996 30 40 EDEB C=CCN1CCO[C@@H]2CN(C(=O)c3cc(C4CC4)on3)CC[C@H]2C1 1565548504 DGLJBMWGJVBFHW-WMLDXEAASA-N 331.416 1.901 30 40 EDEB N#CCS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 4272517 TYLVTKGLTCBKRX-UHFFFAOYSA-N 345.424 1.951 30 40 EDEB Cc1nc2c(c(C)c1CC(=O)NCc1ccc(C#N)cc1)c(=O)[nH]n2C 104841511 JLJOVPZEKASYJF-UHFFFAOYSA-N 349.394 1.609 30 40 EDEB Cc1cnc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cn1 48289486 SFFJBHUOMIGDQD-UHFFFAOYSA-N 338.371 1.485 30 40 EDEB N#Cc1ncn(CCS(=O)(=O)c2cc(Cl)ccc2Cl)n1 14144542 OLLIVTKXGCPIJX-UHFFFAOYSA-N 331.184 1.930 30 40 EDEB C=C(Cl)COC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccnc2)C1 69616661 LNEOVIHLEVDWES-GFCCVEGCSA-N 344.820 1.778 30 40 EDEB CC(C)(C)[C@H](O)CN1CCN(C(=O)c2cccc(CC#N)c2)CC1 69979472 OWKGETIUORXXGT-QGZVFWFLSA-N 329.444 1.917 30 40 EDEB C=C(Br)CN1CCN([C@@H](C)C(=O)N2CCCCC2)CC1 95432265 NAAVCVREDMQAMT-AWEZNQCLSA-N 344.297 1.914 30 40 EDEB N#Cc1cccc(C(=O)N2Cc3nccn3C[C@@H](Cn3cccn3)C2)c1 96188571 VFITVDZGFWRJON-MRXNPFEDSA-N 346.394 1.924 30 40 EDEB C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2C1=C[C@H]2OC(=O)[C@@](C)([C@@H]2O)[C@H]1[C@H]3C(=O)O 253389042 SLSYEBAZQRZQID-OEKUDYRFSA-N 346.379 1.027 30 40 EDEB biogenic,in-vitro Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1 1889145782 WBFKZYMZZMYCAE-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCOc1ccccc1 20009953 VTHSVGMFTBTDPU-UHFFFAOYSA-N 339.395 1.991 30 40 EDEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CCCN2CCOC2=O)C1=O 58278457 GNTHEIACIOHIBX-QGZVFWFLSA-N 342.355 1.168 30 40 EDEB C[C@@H](Cn1cccn1)NC(=O)N1CCN(c2cc(C#N)ccn2)CC1 44969594 AKIAWSOYUMVWNU-AWEZNQCLSA-N 339.403 1.070 30 40 EDEB C[C@@H]1CCCC[C@@H]1N1CNC(=NS(=O)(=O)c2ccccc2)NC1 22607924 NCFDJMXCMFTTMT-HIFRSBDPSA-N 336.461 1.720 30 40 EDEB CCN(CC#N)C(=O)c1nn(-c2ccccc2[N+](=O)[O-])c(C)cc1=O 48333298 XPDWJVWFOSMRJE-UHFFFAOYSA-N 341.327 1.435 30 40 EDEB N#Cc1cccc(CNC[C@H](O)COc2ccc3c(c2)OCO3)c1 67975945 HAPUJBFDJIBONK-HNNXBMFYSA-N 326.352 1.816 30 40 EDEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=N)N[N+](=O)[O-])o1 408718225 CQZJHTPNQBCCFR-CHHVJCJISA-N 348.275 1.503 30 40 EDEB CCOC(=O)[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(Cl)cc1 218318573 SIHQZITVUUPITA-SGMGOOAPSA-N 327.789 1.923 30 40 EDEB CN(CCC#N)S(=O)(=O)NCc1cc(Br)cs1 48671454 DMQIIFLYERDRPX-UHFFFAOYSA-N 338.252 1.690 30 40 EDEB CC(=O)Nc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1 5054793 COLPLCMHWIHTJE-LBMJDHPKSA-N 334.357 1.041 30 40 EDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC(C)=C[C@@]12C#N 13143124 HWKYPXMEMPTAHC-HYVNUMGLSA-N 337.383 1.572 30 40 EDEB C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@H]2O 257517731 PXLVZESUZUOWAJ-YHYJCSQQSA-N 348.439 1.405 30 40 EDEB biogenic N#Cc1ccnc(N2C[C@@H]3CCC[C@@]3(COc3ncc(F)cn3)C2)n1 1888843980 KGRAPFFVPNCLMS-SJCJKPOMSA-N 340.362 1.963 30 40 EDEB COc1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c(O)c1 30936188 ZHDHZVQUIYXUQC-UHFFFAOYSA-N 338.367 1.630 30 40 EDEB C#C[C@H](C)OC(=O)c1cc(S(=O)(=O)NCCOC)ccc1Cl 79110470 FHZGIWXCKHWPMS-JTQLQIEISA-N 345.804 1.443 30 40 EDEB N#Cc1cccc(S(=O)(=O)NCCc2cn3ccccc3n2)c1 24471563 HYLRJKOXGVXYCP-UHFFFAOYSA-N 326.381 1.727 30 40 EDEB N/C(=N\Cc1ccco1)NCc1ccc(N2CCOCC2)c(F)c1 58185094 AKYPPGBBWOCGPA-UHFFFAOYSA-N 332.379 1.860 30 40 EDEB C=CCN(CC(F)(F)F)S(=O)(=O)c1ccc(C(=O)NC)cc1 58202538 ATSCTBBUSWSGBF-UHFFFAOYSA-N 336.335 1.785 30 40 EDEB CCOc1cc([C@H]2N/C(=N/[N+](=O)[O-])NC(C)=C2C(C)=O)ccc1O 105274274 WXMCYEOQBCXCAC-CQSZACIVSA-N 334.332 1.436 30 40 EDEB CCOc1ccc2c(c1)C[C@H](C(=O)[C@@H](C#N)C(=O)N1CCCC1)CO2 102762968 JJMOHJHEJOPWOY-GOEBONIOSA-N 342.395 1.968 30 40 EDEB Cc1nnnn1-c1cccc(NCC(=O)N[C@](C)(C#N)C(C)C)c1 29688014 FJSZNGPXTFDFOB-MRXNPFEDSA-N 327.392 1.437 30 40 EDEB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(CC#N)cc3)ccc21 29967323 WYMFITALFADUQX-UHFFFAOYSA-N 343.364 1.998 30 40 EDEB CCOc1ccc(OCCn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1 7861926 RVVAMKHPBJPDKJ-UHFFFAOYSA-N 341.367 1.306 30 40 EDEB Cc1ccccc1C1(C/N=C(/N)NCCCN2CCOCC2)CC1 69948955 OFYZMXYHHBKZRY-UHFFFAOYSA-N 330.476 1.653 30 40 EDEB CN(CC1CC1)C(=O)CN1CC[C@H](CNc2ncccc2C#N)C1 65477970 ZOWMPGAWJJTTPO-OAHLLOKOSA-N 327.432 1.555 30 40 EDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C#N)CO 225642679 KSOSWCUSEXWDBO-JHJVBQTASA-N 344.230 1.852 30 40 EDEB N#Cc1ccc(N2C[C@H]3CCN(c4ncnc5c4CCC5)[C@H]3C2)nc1 1889098116 QJIYURKBVUTOQD-PBHICJAKSA-N 332.411 1.947 30 40 EDEB C=CCN1CCOC[C@]2(C1)CN(C(=O)CC1=CCCCC1)CCO2 2055815422 ORNGOQURJGVKQV-IBGZPJMESA-N 334.460 1.993 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCCCn2cncn2)cc1Cl 44937377 CZPGQYSHYCKXMQ-UHFFFAOYSA-N 325.781 1.172 30 40 EDEB Cc1nc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)ccc1C#N 72279823 SSMKNCVOGYIRRP-UHFFFAOYSA-N 338.415 1.343 30 40 EDEB Cc1nnc(N2CCN(C(=O)N3CCCCC3)CC2)c(C#N)c1C 29446009 ZEIMLMCXTCDPDY-UHFFFAOYSA-N 328.420 1.693 30 40 EDEB CC/N=C(/NCCCN(C)S(=O)(=O)CC)NCCc1ccco1 95397516 KNEGGZLEVNIGRP-UHFFFAOYSA-N 344.481 1.049 30 40 EDEB C[C@H]1CN(C(=O)COC(=O)CCc2ccc(C#N)cc2)C[C@@H](C)O1 12954222 VFBRRUNHJPQBMI-OKILXGFUSA-N 330.384 1.670 30 40 EDEB Cc1nsc(N2CCN(CC(=O)N[C@@](C)(C#N)C(C)C)CC2)n1 81577189 CIWVFNZBRMKCHS-HNNXBMFYSA-N 336.465 1.023 30 40 EDEB C[C@H](CN1CCOCC1)N1CCN([C@H](C#N)c2ccccc2)CC1 91514484 MPNUKQJINVKMLY-IEBWSBKVSA-N 328.460 1.590 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2nc(N)ns2)CC1 75109970 VGOHBRQEWSPARD-UHFFFAOYSA-N 331.361 1.227 30 40 EDEB CN(Cc1ccc(C#N)cc1)[C@@H]1CC(=O)N(CC(F)(F)F)C1=O 195235649 CCZVIBGMCVSUOV-GFCCVEGCSA-N 325.290 1.680 30 40 EDEB C[C@H](C(=O)N(C)CCC#N)N1CCN(Cc2cccc(O)c2)CC1 81010827 CQSPDSUAQOETHC-OAHLLOKOSA-N 330.432 1.270 30 40 EDEB CC(C)(C)OC(=O)N1CCCN(CCCCNC(=O)CC#N)CC1 585087546 IKKUDLRBEZKPLD-UHFFFAOYSA-N 338.452 1.739 30 40 EDEB N#Cc1ccccc1OC[C@H](O)CN1CCC(c2cc[nH]n2)CC1 599278594 JLTKSAQDPGQIMS-MRXNPFEDSA-N 326.400 1.901 30 40 EDEB COc1ccc2c(c1)CCCN(C(=O)Nc1ccn(CC#N)n1)C2 585142567 YPZJWOBQPLAANH-UHFFFAOYSA-N 325.372 2.396 30 40 EDEB Cc1ncc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)s1 75122197 RXQABRLEVFPFHI-UHFFFAOYSA-N 330.413 1.877 30 40 EDEB CN/C(=N/CCc1cc(F)c(F)c(F)c1)NCCN1CCOCC1 97053032 NAFVLUOFJHIDOF-UHFFFAOYSA-N 344.381 1.144 30 40 EDEB C#CC[C@@H](CC(F)(F)F)NC(=O)CN(C)c1ncnc2[nH]cnc12 585087223 YFFAKMGAPIBIRM-VIFPVBQESA-N 340.309 1.250 30 40 EDEB C#C[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1N1CCSCC1 1615050802 KPBPGUTVMFDLQY-LBPRGKRZSA-N 335.454 1.411 30 40 EDEB Oc1ccc(/C=N\NC(=S)N/N=C/c2ccc(O)cc2O)c(O)c1 8617055 RRZGDZQNLHDYRO-NIVQCIBKSA-N 346.368 1.341 30 40 EDEB Cc1cc(-c2nnn(CC(=O)N[C@](C)(C#N)C(C)C)n2)ccc1F 58183848 CVAMNTHXGFQZKA-MRXNPFEDSA-N 330.367 1.842 30 40 EDEB CSc1nc(N)nc(SCC(=O)CC(=O)OC(C)C)c1C#N 2350851 RXIZCTPLWQJTOD-UHFFFAOYSA-N 340.430 1.655 30 40 EDEB CCn1nc(C)c([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c1C 2770133 FNDRMUCTWUOEQR-OAHLLOKOSA-N 345.399 1.984 30 40 EDEB N#Cc1ccnc(N2CCN(CC(=O)NCc3cccs3)CC2)c1 12914854 AVDAOJAJLGLBGL-UHFFFAOYSA-N 341.440 1.453 30 40 EDEB COc1cc(Br)c(F)cc1S(=O)(=O)N[C@H](C)C#N 96001672 LZLDSPLCAZLVAA-ZCFIWIBFSA-N 337.170 1.787 30 40 EDEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccccn1 4739889 SOOCXYKYKXYASS-CYBMUJFWSA-N 338.367 1.659 30 40 EDEB C#CCN1CCCC[C@H]1C(=O)NCc1nc(-c2cccs2)n[nH]1 66429206 IJJDIIQVRVZIQP-LBPRGKRZSA-N 329.429 1.637 30 40 EDEB C=CCc1cc(C(=O)NC[C@@H]2CC[C@H](C(N)=O)O2)cc(OC)c1OC 89424164 PRFMKDVEPOUGBG-UONOGXRCSA-N 348.399 1.195 30 40 EDEB CCOC(=O)[C@@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)CC 218356501 JMMWVSUJJWNVMQ-IPYPFGDCSA-N 325.361 1.799 30 40 EDEB C=CCN1CC[C@@H](N2CCC(CCN3C[C@H](C)O[C@H](C)C3)CC2)C1=O 225627609 UWMXMDATIAGQML-ZIFCJYIRSA-N 349.519 1.985 30 40 EDEB CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn(CC#N)c1=O 225965623 ULOXXYTUGVFMSW-UHFFFAOYSA-N 328.284 1.519 30 40 EDEB N#CCn1c(C(=O)N2CCc3nnc(N)cc3C2)cc2ccccc21 75129072 WCWUBDGYJWHECP-UHFFFAOYSA-N 332.367 1.736 30 40 EDEB CNC(=O)CN1CCC(CN(C)c2nc3ccccn3c2C#N)CC1 97082528 AIJULCNNYQUJES-UHFFFAOYSA-N 340.431 1.100 30 40 EDEB C=C(Br)CNC(=O)N1CCC2(CC1)[C@H](O)C[C@H]2OCC 162483264 IKGKZAGOAPKEIL-VXGBXAGGSA-N 347.253 1.857 30 40 EDEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-] 100553730 VBUPJHZBIBGLEF-UXBRRJIYSA-N 341.323 1.744 30 40 EDEB CC(=O)Nc1ccc(S(=O)(=O)O[C@@H](C)C(F)(F)[N+](=O)[O-])cc1 3151977 OBTUATROCWNBEN-ZETCQYMHSA-N 338.288 1.608 30 40 EDEB Cc1cccc(C(=O)N[C@@H](C)/C(O)=N/c2nc(SCCO)n[nH]2)c1 79111488 FJBIHBOXNQXTDD-JTQLQIEISA-N 349.416 1.604 30 40 EDEB Cc1ccc2nc3c(cc(C#N)c(=O)n3C[C@H]3CCCO3)c(=O)n2c1 2237671 IOVQZFIHZTVEEM-CYBMUJFWSA-N 336.351 1.369 30 40 EDEB N#CCCN1CCN(c2c(NC3CCCCCC3)c(=O)c2=O)CC1 101700802 YOOHRGKHWGLEAF-UHFFFAOYSA-N 330.432 1.453 30 40 EDEB Cc1nc(-c2cnn(C)c2)sc1C(=O)[C@@H](C#N)C(=O)NC(C)C 102752393 QQVCYPWQFAPDNX-LLVKDONJSA-N 331.401 1.699 30 40 EDEB CCCn1c(N/N=C/c2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C 5209130 FMDPGEHYMKMGFP-VCHYOVAHSA-N 340.387 1.588 30 40 EDEB C#CCN1CCN(C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)CC1 96500484 AZDLICZGRIEGDY-UHFFFAOYSA-N 348.468 1.189 30 40 EDEB CC/N=C(/NCCCF)N1C[C@@H]2OCCN(Cc3ccccc3)[C@@H]2C1 97021984 BUGYEXFMXAUHDU-MSOLQXFVSA-N 348.466 1.897 30 40 EDEB Cc1nnc2n1CCN(C(=O)[C@@H](Oc1ccccc1C#N)C(C)C)C2 69534253 YNAVARXYNJWELO-KRWDZBQOSA-N 339.399 1.904 30 40 EDEB CS(=O)(=O)c1ccc(Cn2cc3c(c(C#N)c2=O)CCC3)cc1 225432897 AWSZFHJNXGRHJK-UHFFFAOYSA-N 328.393 1.660 30 40 EDEB N#Cc1ccc(S(=O)(=O)CCN2CCC[C@H]2CN2CCCC2)cc1 81513211 MFJUGMITZNZUPJ-KRWDZBQOSA-N 347.484 1.892 30 40 EDEB COCCN(CCC#N)S(=O)(=O)N1CCS[C@@H]2CCCC[C@H]21 252527919 DQXILECHTKPMDP-ZIAGYGMSSA-N 347.506 1.453 30 40 EDEB CC1(C)[C@@H](N2CCOCC2)C[C@H]1NC(=O)COc1ccccc1C#N 603109423 AMYMPZXEJQBSHX-SJORKVTESA-N 343.427 1.553 30 40 EDEB COc1ccc(CNC(=O)C[C@H]2S/C(=N\N=C(C)C)NC2=O)cc1 16138658 PSLLZJFHDQTTOR-CYBMUJFWSA-N 348.428 1.685 30 40 EDEB CCc1ncnc(N2CCCN(c3nccc(C#N)n3)CC2)c1F 1888856558 UEHUJNGCDJLJCL-UHFFFAOYSA-N 327.367 1.556 30 40 EDEB C=CCNC(=O)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2 4941584 HZKIJIBPIFJGHS-UHFFFAOYSA-N 328.397 1.860 30 40 EDEB C#C[C@@](C)(CC)OC[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 12421444 RNDBEXZLKHMCHR-QUCCMNQESA-N 346.471 1.997 30 40 EDEB C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C(C)(C)C)nn1 8298117 SZUZHJLDPNDBAE-XHSDSOJGSA-N 345.491 1.930 30 40 EDEB biogenic,in-vitro N#CC1(NC(=O)CN2CCN(C(=O)CC3CCCC3)CC2)CCCC1 29664583 GJMDNTRFLNWRSO-UHFFFAOYSA-N 346.475 1.663 30 40 EDEB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[C@@H](C#N)CCC#N)C1=O 7206562 SBCHMOJCKQNTQW-DIFFPNOSSA-N 340.339 1.626 30 40 EDEB C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC 408918829 PNWIRTVEYDJHHC-DHZHZOJOSA-N 332.381 1.517 30 40 EDEB C[C@@H]1Sc2ccccc2C(=O)/C1=C/c1cn(C)c(=O)n(C)c1=O 72280952 RXCLXBMCAZAROU-XNFYSYIQSA-N 328.393 1.845 30 40 EDEB COC(=O)c1cc(-c2ccc(/C=N/n3nnnc3N)o2)ccc1Cl 33750803 FZELMXVOUGZEMJ-REZTVBANSA-N 346.734 1.838 30 40 EDEB C#CC[C@H](CO)Nc1cc(C2CN(C(=O)OC(C)(C)C)C2)ncn1 585132890 DMSDCQAIETZIDB-CYBMUJFWSA-N 332.404 1.607 30 40 EDEB C=CCNC(=O)C(=O)NCCc1ccc2c(c1)CCCN2CCC 11612987 OFJSVYPUBUUVAB-UHFFFAOYSA-N 329.444 1.810 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@H](Oc3ncccn3)C2)cc1 575612227 JQXGJUXJXHPZDD-AWEZNQCLSA-N 344.396 1.580 30 40 EDEB O=S(=O)(CCCF)OCCCCOS(=O)(=O)CCCF 104053174 BTSRVFIAZRDWMS-UHFFFAOYSA-N 338.394 1.179 30 40 EDEB N#Cc1ccc(OC[C@@H](O)CN2CCC(c3cc[nH]n3)CC2)cc1 58265347 DDSYZBZQPPPKEW-INIZCTEOSA-N 326.400 1.901 30 40 EDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCCC(=O)Nc1ccccn1 45829310 USVXGZDLXLERTC-CYBMUJFWSA-N 338.367 1.866 30 40 EDEB N#Cc1cccc(CN2CCc3ncnc(N4CCOCC4)c3C2)c1 97202239 AUXKPAKFEXTWSE-UHFFFAOYSA-N 335.411 1.743 30 40 EDEB C#CCN(CC#C)C(=O)CNC(=O)c1ccc(Br)cc1 97096048 VERNONLPJLRZNT-UHFFFAOYSA-N 333.185 1.274 30 40 EDEB CC(C)C(=O)N1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1 14139516 IDTLZNXPFBUIEH-UHFFFAOYSA-N 335.429 1.188 30 40 EDEB C=CCOc1ccc(CNCCSc2nnnn2C)cc1OC 4998024 LPTSSUGCNOLWOJ-UHFFFAOYSA-N 335.433 1.665 30 40 EDEB C[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)NC(=O)NC1CCCC1 15706790 SBNMXIBAYCJXCP-NSHDSACASA-N 329.356 1.872 30 40 EDEB N#Cc1csc(CN2CC[C@@H](S(=O)(=O)N3CCCC3)C2)c1 92045019 OGTLWDJOKZAYHY-CQSZACIVSA-N 325.459 1.620 30 40 EDEB N/C(=N/Cc1cccnc1OCc1ccccc1)N1CCOCC1 95948322 VIEPBAMUPSGZJT-UHFFFAOYSA-N 326.400 1.808 30 40 EDEB CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(OC)cc1 218079929 CWEFJLVIPPLUMO-OFQRWUPVSA-N 337.397 1.669 30 40 EDEB C[C@H]1CN(CC(C)(C)O)CCN1C(=O)NCc1cc(C#N)ccc1F 195571561 NTRCUMSESWJOKY-ZDUSSCGKSA-N 348.422 1.684 30 40 EDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]1(N)C#N 252517020 YYRXNZLCIMNUES-IJLUTSLNSA-N 329.219 1.571 30 40 EDEB N#Cc1ccc(C(=O)N2CCNC(=O)[C@H]2c2ccccc2Cl)nc1 97086601 DDDUZBVWKFQCMX-OAHLLOKOSA-N 340.770 1.920 30 40 EDEB CC1(C)OB(c2c[nH]c(=O)c(Cl)c2[Si](C)(C)C)OC1(C)C 169811396 FAZDBQZXAKUJNT-UHFFFAOYSA-N 327.693 1.873 30 40 EDEB N#Cc1ccc(N2C[C@H]3CCN(c4ccn5nccc5n4)[C@H]3C2)nc1 1889148853 UOTSJYSGGWPASF-CABCVRRESA-N 331.383 1.711 30 40 EDEB C=CCO[C@@H]1CCN(C(=O)c2ncn(C)n2)[C@H]1Cc1ccccc1 1565550613 FVEVAFBNCCZPBC-JKSUJKDBSA-N 326.400 1.844 30 40 EDEB CC(=O)N1CCC(NS(=O)(=O)c2cc(Cl)ccc2C#N)CC1 32825664 MFNAXIYEISOCLI-UHFFFAOYSA-N 341.820 1.501 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c1 13000341 COXXOLNPSUXHKO-INIZCTEOSA-N 341.392 1.159 30 40 EDEB N#Cc1nccnc1N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1 96005006 YQSJGPNPNHXFGU-CYBMUJFWSA-N 335.433 1.179 30 40 EDEB N#Cc1ccc(N2CCC(C(=O)N3CCN(C4CC4)CC3)CC2)nc1 71836715 FVGKIOFCIKIJRI-UHFFFAOYSA-N 339.443 1.476 30 40 EDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC[C@@H](C)N1CCN(C)CC1 71867472 IUNWUWWPLJYZAL-HUUCEWRRSA-N 330.432 1.078 30 40 EDEB COc1cc(C)nc(N2CCN(C(=O)C3(C#N)CCCCC3)CC2)n1 69922978 RUYPNAMCQWIYDZ-UHFFFAOYSA-N 343.431 1.916 30 40 EDEB COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccnc3)C2=O)c1 408529029 ZPLMXJMVRCSENB-CQSZACIVSA-N 338.323 1.692 30 40 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N#Cc1cccc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)c1 96185806 ICWLHNQMQCMTRB-GBESFXJTSA-N 327.428 1.622 30 40 EDEB N#Cc1ccc(NCC(=O)N2CCS(=O)(=O)[C@H]3CCC[C@H]32)cc1 585087013 OCDAENLEOJQDIR-CABCVRRESA-N 333.413 1.148 30 40 EDEB CC[C@H](CC#N)NC(=O)CSc1ccc(S(N)(=O)=O)cc1 585135382 GKXOSROAXWAQGA-SNVBAGLBSA-N 327.431 1.235 30 40 EDEB Cn1cc(CCC(=O)OCC(=O)NC2(C#N)CCCCCC2)cn1 56296911 DCCDFFRMNMBIJL-UHFFFAOYSA-N 332.404 1.629 30 40 EDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1C[C@@H](C)[C@@H](N(C)C)C1 76051568 CEKCTJWKSVZUMJ-DYVFJYSZSA-N 331.464 1.755 30 40 EDEB COc1ccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 16741071 YYDKCTVTWITPBU-ASTIVABDSA-N 340.426 1.317 30 40 EDEB C=CCSCC(=O)Oc1ccc(/C=N/NC(N)=S)cc1OC 2679012 XLGMWUBUDOBPTQ-LZYBPNLTSA-N 339.442 1.687 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1csc(-c2ccc3c(c2)OCCO3)n1 101027652 WLLDXBFGHNZVMV-JTQLQIEISA-N 343.364 1.650 30 40 EDEB C#CCNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 21903362 IFGVVTWYLVYXIQ-UHFFFAOYSA-N 329.406 1.936 30 40 EDEB CC12CN3CCN(CC(C3)/C1=N\NC(=S)Nc1ccccc1)C2 22938351 WMSAQMOPGLKGES-XDJHFCHBSA-N 329.473 1.596 30 40 EDEB CCCCCn1c(NN=C2CCCC2)nc2c1c(=O)[nH]c(=O)n2C 4348995 BBZAXVIUWHXSIH-UHFFFAOYSA-N 332.408 1.955 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 101222895 KZUBXBGKDKMCLD-DCMULQSBSA-N 344.845 1.961 30 40 EDEB Cc1cc(NC(=O)C(=O)NCCSCc2ccccc2C#N)no1 45044368 NFQSOLWEAZVYIG-UHFFFAOYSA-N 344.396 1.843 30 40 EDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@H](C)N1CCOCC1 29959227 LAPFMNQYVJWEAV-ZDUSSCGKSA-N 342.399 1.701 30 40 EDEB CCOC(=O)c1sc2nc(Cn3cnc(C#N)n3)nc(N)c2c1C 14144403 MQPSCKMDFCQVTE-UHFFFAOYSA-N 343.372 1.270 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 5488972 ARTZLTQBSZAUPN-PNZORISLSA-N 328.390 1.447 30 40 EDEB COc1ccc(C)cc1NC(=O)Cn1nc(C)c(C)c(C#N)c1=O 7441568 MOPNQTGJTPJOBT-UHFFFAOYSA-N 326.356 1.688 30 40 EDEB C[C@@H]1CN(Cc2cccc(C#N)c2)CCN1c1ccc2nncn2n1 69458883 ASQBOVPWBKLRCF-CQSZACIVSA-N 333.399 1.707 30 40 EDEB C/N=C(/NCc1nc(C)c(C)s1)N[C@@H]1CCN(C(=O)C(C)C)C1 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342.443 1.903 30 40 EDEB C[C@H](C(=O)NC1CCCC1)N1CCCN(c2ncccc2C#N)CC1 58166825 ISFIVMVVZWZZKL-OAHLLOKOSA-N 341.459 1.913 30 40 EDEB C=CCNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccn2)c1 58344611 ACIGZTOFJCXZDZ-UHFFFAOYSA-N 331.397 1.823 30 40 EDEB N#Cc1cc(CN2C[C@H](C(=O)N3CCCC3)[C@H]3OCC[C@H]32)ccc1F 108536090 QUUROBFYIPYIEA-CGTJXYLNSA-N 343.402 1.909 30 40 EDEB O=C(O)C[C@@H]1SC(N/N=C/c2ccccc2OC(F)F)=NC1=O 27299189 CZAVFLPBYGQHNC-SWEBQMAJSA-N 343.311 1.684 30 40 EDEB N#C[C@@H]1CN(C(=O)[C@H]2CCN(C3CCCCC3)C2)CCN1C1CC1 95407352 KXMMWNMCZOYQOB-MAUKXSAKSA-N 330.476 1.840 30 40 EDEB CC(=O)[C@@H]1[C@@H](c2ccc(C#N)cc2)NC(=O)N[C@]1(O)C(F)(F)F 4387643 SEXUTSYPLWBXMO-NQBHXWOUSA-N 327.262 1.368 30 40 EDEB N#Cc1cccc(S(=O)(=O)NC(=O)[C@H]2COc3ccccc3C2)c1 69616298 HFSMXMDZEVXMDC-CQSZACIVSA-N 342.376 1.614 30 40 EDEB CC(=O)N1CCN(C(=O)CCN[C@@H](C)c2ccc(C#N)cc2)CC1 97034686 TVURWUOQLYRKDA-AWEZNQCLSA-N 328.416 1.290 30 40 EDEB CSC[C@@H]1CCCN1CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1 195549392 CDLLQJLAOZMJHO-HOTGVXAUSA-N 338.521 1.506 30 40 EDEB CN(C)C(=O)CN/C(=N/C1CCCC1)N1CC[C@@H]2OCCC[C@@H]2C1 195563372 HJUPIFJDDAZDBO-ZBFHGGJFSA-N 336.480 1.464 30 40 EDEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-] 222326282 NBPCIVDKMLSMAG-KHJCYQFLSA-N 337.335 1.982 30 40 EDEB N#Cc1ccsc1N1CC[C@H](N2CCN(CC(F)F)CC2)C1=O 83169791 PLPVMHDFLFLLAS-LBPRGKRZSA-N 340.399 1.608 30 40 EDEB CCn1c(=O)c2ccccc2n2c(Cn3nc(C)c(C#N)c3O)nnc12 96011628 ZSBDYWSUSNJCDQ-UHFFFAOYSA-N 349.354 1.195 30 40 EDEB COc1ccccc1/C=N/n1c(=O)c(C(C)(C)C)nn2cnnc12 4279667 IMDDNCDYYNFBIL-GIJQJNRQSA-N 326.360 1.474 30 40 EDEB N#Cc1ccc(CN2CCO[C@H](C(=O)N3CCSCC3)C2)cc1 1888900936 CJTJQPSVOBAFHK-INIZCTEOSA-N 331.441 1.334 30 40 EDEB COc1ccc(C(C)=O)cc1Cn1c(=O)c(C#N)cn(C2CC2)c1=O 31456419 UPNNCMPWFXAPJN-UHFFFAOYSA-N 339.351 1.476 30 40 EDEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccccn1 102707020 DXDGEHQORFSKTG-DPEHCCBOSA-N 341.367 1.658 30 40 EDEB Cc1nnc(NC2CCN(C(=O)c3cnccn3)CC2)c(C#N)c1C 76688878 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EDEB N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(CCO)CC1 16741651 ISXAWKADDLCMMU-UHFFFAOYSA-N 332.791 1.981 30 40 EDEB Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](C)[C@@H]3[C@@H]2S(=O)(=O)C3(C)C)cc1 31720377 XGRYQBISWWXADB-GHYVTOPFSA-N 344.454 1.910 30 40 EDEB CC1=CC(=O)/C(=C\Nc2ccc(N3CCCS3(=O)=O)cc2)C(=O)O1 1547200797 GFOHAOAYSOICJU-GXDHUFHOSA-N 348.380 1.552 30 40 EDEB CN(CC(=O)Nc1c(C#N)cnn1-c1ccccc1)Cc1cnn(C)c1 58424711 ZONXKSNFVHIEQM-UHFFFAOYSA-N 349.398 1.548 30 40 EDEB COc1ccc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)c1 13121713 CHXBKSJNNWCGPM-OAHLLOKOSA-N 327.344 1.712 30 40 EDEB CCC1CCC2(CC1)NC(=O)N(CC(=O)NC1(C#N)CCCC1)C2=O 5167967 XYRNJRXDPJUGMX-UHFFFAOYSA-N 346.431 1.830 30 40 EDEB COCc1nsc(N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]32)n1 1889090962 DPLDWTHJOJEAIC-CHWSQXEVSA-N 342.428 1.666 30 40 EDEB C=CCNC(=S)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 3328223 JDUSLJPXAHXWGR-UHFFFAOYSA-N 343.449 1.193 30 40 EDEB COCCN([C@H]1CCSC1)S(=O)(=O)c1cccc(C#N)c1 46812266 BJCWWPWPFSPPSR-ZDUSSCGKSA-N 326.443 1.701 30 40 EDEB COCCN1C[C@@H](C(=O)[C@@H](C#N)c2nc3ccccc3s2)CC1=O 69775829 NEQSAOOADYRGAP-NWDGAFQWSA-N 343.408 1.967 30 40 EDEB C#CCNC(=O)CNC(=O)[C@@H]1CCCCN1Cc1cccc(C)c1 69844146 MWFICMUSEHXNLZ-KRWDZBQOSA-N 327.428 1.215 30 40 EDEB Cc1ccccc1N1C(=O)NC(=O)[C@H](/C=N\Cc2ccccn2)C1=O 408529081 ZVNFFTKKIOAORK-KVMVOAJRSA-N 336.351 1.860 30 40 EDEB C=CCOc1ccc(NC(=O)C(=O)NCCc2ccccn2)cc1 408708046 GGTUPUXXHZRPCU-UHFFFAOYSA-N 325.368 1.944 30 40 EDEB CC(C)n1ccc(CCNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)n1 96416128 LFNBPJLWLHRYBJ-UHFFFAOYSA-N 343.362 1.772 30 40 EDEB N#Cc1ccc(CN2CC[C@@H](N[C@@H]3CCCn4nccc43)C2=O)cc1 595037616 AIEOWCFTUXPLAV-IAGOWNOFSA-N 335.411 1.980 30 40 EDEB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C#N)cc2NCCO)C1 1615046374 AVAMDZOMRHYCOI-CHWSQXEVSA-N 337.445 1.629 30 40 EDEB C#C[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1NC[C@H](CC)CCO 1615053381 KIKUIKABJPIUDF-ZIAGYGMSSA-N 349.456 1.679 30 40 EDEB C#C[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1NCC1CCOCC1 1615053374 JUUMVAZDORVNSX-ZDUSSCGKSA-N 347.440 1.697 30 40 EDEB C=CCNC(=O)N1C[C@@H]2CN(c3nc(C)nc4c3CCC4)C[C@@H]2C1 1888864315 NQYAKBCOOMGMRG-OKILXGFUSA-N 327.432 1.537 30 40 EDEB COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCN(C)C)cc1 20507086 HFNPHXMUVPTWOO-INIZCTEOSA-N 332.400 1.931 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCC[C@@H](N(C)S(=O)(=O)C3CC3)C2)n1 2086889214 QCNNPMWFWQNRQR-CQSZACIVSA-N 348.472 1.963 30 40 EDEB CCOC(=O)C1=C(C)NC(=NC#N)N[C@@H]1c1ccc(O)c(OC)c1 408732507 VYQHPEBQZSSIGY-CQSZACIVSA-N 330.344 1.309 30 40 EDEB C=CCN(CC=C)C(=O)CSc1nnc(-c2ccoc2C)n1N 7719038 JHHPGFZRONGBLG-UHFFFAOYSA-N 333.417 1.853 30 40 EDEB C=CCNC(=O)Cn1nnnc1Cc1ccc(Br)cc1 71907482 UIEFUHDYCWOVKR-UHFFFAOYSA-N 336.193 1.329 30 40 EDEB Cn1c(NCCc2nc(C(C)(C)C)cs2)c(C#N)c(=O)n(C)c1=O 69562643 MWXCIBCCUYBBHN-UHFFFAOYSA-N 347.444 1.364 30 40 EDEB Cc1ccccc1N1C(=O)NC(=O)[C@@H](/C=N/Cc2ccccn2)C1=O 408529078 ZVNFFTKKIOAORK-HIPSJFSSSA-N 336.351 1.860 30 40 EDEB Cc1ncc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)cc1C#N 324335097 CGEUEINAIXZGRN-UHFFFAOYSA-N 337.401 1.527 30 40 EDEB N#Cc1ccc(C(=O)NC[C@@H]2C[C@H](F)CN2Cc2ncccn2)cc1 583623988 JXDQMGYPRWCEGU-HOTGVXAUSA-N 339.374 1.691 30 40 EDEB C#C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(F)c2)C1)[C@@H]1CCCO1 583651581 PBBUYMAEFBKTGV-RLCCDNCMSA-N 348.349 1.615 30 40 EDEB CCn1cc(/N=C(/NCC(C)(C)N2CCOCC2)N2CCCC2)cn1 69840359 RINYJAXQBWADHF-UHFFFAOYSA-N 348.495 1.687 30 40 EDEB COc1cc(C#N)cc(Cl)c1OCc1cc(=O)n(C)c(=O)n1C 40488113 WVXJBOFGJXTVIJ-UHFFFAOYSA-N 335.747 1.197 30 40 EDEB CN1[C@H]2CC[C@@H]1CC(=NOS(=O)(=O)C[C@]13CC[C@H](CC1=O)C3)C2 5519239 ABASWODLBVMVPH-OEYIWLLWSA-N 340.445 1.705 30 40 EDEB N#Cc1ccc(C(F)(F)F)c(N2CCC[C@](O)(CC(N)=O)C2)c1 591618966 LMEFLVFFEBHZOL-AWEZNQCLSA-N 327.306 1.784 30 40 EDEB CC(=O)C1=C(C(=O)O)O[C@H]2[C@H](O)[C@@H]3CCCC[C@@H]3[C@@](C)(C1=O)[C@H]2C 2332242408 OMDIVVYXONTLAS-WEQDIKQUSA-N 336.384 1.705 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)[C@@H]2CCCN2c2ncccn2)CC1 78986232 UZGFLVDMHYWXFY-JKSUJKDBSA-N 342.447 1.138 30 40 EDEB C=C(CO)C(=O)O[C@@H]1CC(=C)[C@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12 4098184 KHSCYOFDKADJDJ-IAFLNBNSSA-N 346.379 1.058 30 40 EDEB in-man COc1cc2c(C)[nH]c(=O)c(/C(C)=N/NC(N)=S)c2cc1OC 1280537 AJVGGWMJNCXJPH-QGMBQPNBSA-N 334.401 1.411 30 40 EDEB C[C@H](Oc1ccccc1C#N)C(=O)N(C)[C@H](C)[C@H](C)S(C)(=O)=O 106799048 WSVKHQCZVFHEKQ-AGIUHOORSA-N 338.429 1.606 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)c3ccc(NC4CC4)nc3)CC2)c1 57196794 HCHAQYYULNOQFU-UHFFFAOYSA-N 348.410 1.885 30 40 EDEB C=CCc1ccccc1OC[C@H](O)CN1C(=O)N[C@](C)(C2CC2)C1=O 48234302 UJJMAXBDMYHRRJ-DNVCBOLYSA-N 344.411 1.875 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1cccc([N+](=O)[O-])c1 100230189 IAYDKOSTOQHWAU-YJHAAHOXSA-N 337.335 1.982 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2ccc(OC(F)(F)F)cc2)c1=O 26914958 XFNGQWNTBYEFEI-UHFFFAOYSA-N 339.273 1.848 30 40 EDEB C[C@H]1Cc2cc(C(=O)NC3(C#N)CCC3)ccc2N1S(C)(=O)=O 63477057 PFEDHCGQOQJSSD-NSHDSACASA-N 333.413 1.573 30 40 EDEB C[C@H](O)C(=O)N1CCN(c2ccc(Br)cc2C#N)CC1 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VFYSMICJVFCWQE-UHFFFAOYSA-N 338.415 1.562 30 40 EDEB C#CCCN1CCN(C(=O)c2ccc(OC)c(OC)c2OC)CC1 58341570 BNABBTVRTOAARE-UHFFFAOYSA-N 332.400 1.494 30 40 EDEB N#Cc1cnn(-c2ccc(C(=O)NCCN3CCCCC3)cc2)c1N 66240643 XWAVHEFVBKNZCJ-UHFFFAOYSA-N 338.415 1.542 30 40 EDEB Cc1nn(C)c(C)c1/C=C/C(O)=N/S(=O)(=O)N1CCCCC1 71859293 DESYYAXHFTTZLI-BQYQJAHWSA-N 326.422 1.737 30 40 EDEB Cc1cnn(C[C@@H]2CN(CCOc3ccccc3C#N)CCO2)c1 69451626 LURLTDWRRKYVTD-KRWDZBQOSA-N 326.400 1.843 30 40 EDEB CCOC(=O)C1=C(CNc2ccc(Cl)c(C#N)c2)NC(=O)NC1 8705941 AZZQIVSFMFVIKQ-UHFFFAOYSA-N 334.763 1.754 30 40 EDEB biogenic C[C@]1(c2cccc(NC(=O)c3ccc(C#N)cc3)c2)NC(=O)NC1=O 47167221 NZTUIHSHPPRFEI-GOSISDBHSA-N 334.335 1.865 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1 222251835 LXYMPVBGLASBCK-WKFSSCBWSA-N 337.335 1.982 30 40 EDEB O=C1N=C(O)[C@H](O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 2383210 PGORTQZSSAZLCK-FEZXJWFHSA-N 330.256 1.899 30 40 EDEB world COc1cc(/C=N/N=C/c2cc(N)c(O)c(OC)c2)cc(N)c1O 78547577 PUDXKHFGCQTXOI-OKXCLTPOSA-N 330.344 1.732 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C)cc1 34869 TWSQEOVGIYMIJB-KRWDZBQOSA-N 344.411 1.612 30 40 EDEB N#Cc1ccc(OC[C@@H](O)Cn2nnc(-c3cccc(F)c3)n2)cc1 10416006 GRGSLOZFSVDKEL-HNNXBMFYSA-N 339.330 1.791 30 40 EDEB CC(C)(C)n1cc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cn1 51430091 UUVHPNVMJQTYIW-UHFFFAOYSA-N 338.415 1.867 30 40 EDEB N#Cc1ccc(OCCNC(=O)N2CCN(CC(F)F)CC2)cc1 78946982 VEEPJEXZFWAILR-UHFFFAOYSA-N 338.358 1.529 30 40 EDEB C[C@@H]1CN(C(=O)[C@H](CC#N)c2ccccc2)C[C@@H]1N1CCOCC1 108171107 RSFYPJNNZKUOQZ-NXHRZFHOSA-N 327.428 1.863 30 40 EDEB Cc1cc(-c2nnn(CC(=O)N[C@@](C)(C#N)C(C)C)n2)ccc1F 58183846 CVAMNTHXGFQZKA-INIZCTEOSA-N 330.367 1.842 30 40 EDEB CCCS(=O)(=O)NC1CCN(c2nnc(C)c(C)c2C#N)CC1 44914007 IAAIOEQEPJVENQ-UHFFFAOYSA-N 337.449 1.263 30 40 EDEB CN(CCC#N)C(=O)CN1CC[C@@H](CNc2ccc(C#N)cn2)C1 65476529 YIUZNIIBUXXWMM-HNNXBMFYSA-N 326.404 1.059 30 40 EDEB COC(=O)C(OC)(OC)[C@H](c1ccc(OC)cc1)[C@H](C#N)C(=O)O 4568212 HGKSIAYIAGUPIA-QWHCGFSZSA-N 337.328 1.165 30 40 EDEB O=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1C=Nc1cccnc1 408528122 RSMJVWPJIBDVBS-NSHDSACASA-N 326.287 1.822 30 40 EDEB COC(=O)c1ccc(OCC(=O)N[C@](C)(C#N)C(C)C)c(OC)c1 7033161 QJWNXXOIEKPVKE-QGZVFWFLSA-N 334.372 1.915 30 40 EDEB C=CCNc1ncc(C(=O)N2CCN(Cc3nc(C)no3)CC2)s1 96482989 AFGJAJWLBDQJDN-UHFFFAOYSA-N 348.432 1.390 30 40 EDEB Cc1nc(N2CC[C@@H](CNc3ccc(C#N)cn3)C2)c2cnn(C)c2n1 97200946 JXJVNSUEUPRNNO-AWEZNQCLSA-N 348.414 1.877 30 40 EDEB Cc1nc(N2CCC[C@](O)(CC(=O)N(C)C)C2)c(Cl)cc1C#N 591618434 QPNJJXDBKCWNFC-INIZCTEOSA-N 336.823 1.725 30 40 EDEB N#Cc1cc(Br)ccc1NCCN1CCCS1(=O)=O 96008437 OGYYAJZFFPXPRA-UHFFFAOYSA-N 344.234 1.768 30 40 EDEB N#Cc1cccc(CN2CCO[C@H](C(=O)N3CCSCC3)C2)c1 1888857204 IVILAEQNWHDLCB-INIZCTEOSA-N 331.441 1.334 30 40 EDEB Cn1cc(N2C[C@@]3(CCN(C(=O)C4(C#N)CCCC4)C3)CC2=O)cn1 1565543306 LDSROUPPEUPQKA-KRWDZBQOSA-N 341.415 1.459 30 40 EDEB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)n1 24843071 PBSXPZTVDCIMBM-UHFFFAOYSA-N 344.396 1.834 30 40 EDEB N#Cc1ccccc1OC[C@@H](O)Cn1cc([C@H]2CCCNC2)nn1 603265366 QNQCRWRGXMMWTF-GJZGRUSLSA-N 327.388 1.057 30 40 EDEB CCOCCCn1c(=N)c(C#N)cc2c(=O)n3cc(C)ccc3nc21 100628049 QNDYSNGOMGGIKP-UHFFFAOYSA-N 337.383 1.735 30 40 EDEB C=CCNC(=O)[C@H](C)N1CCN(C(=O)CCc2ccccc2)CC1 58407106 BSCGXHGXUNEURV-INIZCTEOSA-N 329.444 1.454 30 40 EDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 101310904 JMKLQBRZYXNQTQ-NZQCTYEBSA-N 335.410 1.202 30 40 EDEB CN(CCCNc1c(C#N)c(=O)n(C)c(=O)n1C)C1CCCCC1 29526842 HDHJSRIPWHFITO-UHFFFAOYSA-N 333.436 1.022 30 40 EDEB N#Cc1cccc(NC(=O)CN2C(=O)N[C@H](Cc3ccccc3)C2=O)c1 2627538 YBFYXMODJYNFJM-MRXNPFEDSA-N 348.362 1.660 30 40 EDEB COC[C@H](O)[C@H](OC)[C@@H](OC)[C@H](/C=N/c1ccc(C)cc1)OC 13306550 ZULUGNZSYRXYPQ-VBPJIGRJSA-N 325.405 1.750 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1C 5342278 CKWFFHUWFZRSPQ-PSVJWRSCSA-N 338.454 1.925 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccccc2)c1 14117649 IKMDNQBRINOMHP-UHFFFAOYSA-N 328.393 1.528 30 40 EDEB N/C(=N/CCCc1nc2ccccc2[nH]1)NCCCN1CCOCC1 71847241 VLLVBXBWUZVVHT-UHFFFAOYSA-N 344.463 1.122 30 40 EDEB Cc1nc(C)c([C@@H](C)N(C)c2c(C#N)c(=O)n(C)c(=O)n2C)s1 71904233 LCELILOSHUTEDU-SECBINFHSA-N 333.417 1.226 30 40 EDEB CC/N=C(/NCCCN1CCOCC1)NCc1cc(Cl)cn1C 97021952 YNKIOUGHTDITJR-UHFFFAOYSA-N 341.887 1.456 30 40 EDEB Cc1sc(Br)cc1S(=O)(=O)N(CC#N)CC#N 94870551 BNIFSKUFWBTDFF-UHFFFAOYSA-N 334.220 1.857 30 40 EDEB C/N=C(\NCc1ccc(C(=O)N(C)C(C)C)cc1)N[C@H](C)COC 75611936 YJHVNNONGDMBPR-CQSZACIVSA-N 334.464 1.867 30 40 EDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccccc1 408709643 VYAOTDCJSYNROT-UHFFFAOYSA-N 337.379 1.857 30 40 EDEB C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1nc(C(C)(C)C)cs1 69896550 RBZOHQPUUMJSFR-VIFPVBQESA-N 347.444 1.883 30 40 EDEB C=CCN1CC[C@@H](N(C)C(=O)N[C@@H](C)c2nc(C(C)(C)C)no2)C1=O 252490907 LEOQVLWTUJOUNC-NWDGAFQWSA-N 349.435 1.856 30 40 EDEB CC(C)(C#N)c1ccc(C(=O)N2CC[C@](O)(Cn3ccnn3)C2)cc1 585794624 JPYJJKBIJOTBCA-GOSISDBHSA-N 339.399 1.356 30 40 EDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1/N=C/c1ccccc1O 13735783 BOOJTMLLKZOZDT-AWQFTUOYSA-N 333.351 1.815 30 40 EDEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)ccc1O 100490354 JYEFOZOXRGFOIL-XXERPSFLSA-N 338.363 1.932 30 40 EDEB C=CCc1cc(C(=O)N[C@H](C)CN2CCOCC2)cc(OC)c1OC 32931051 CQIIQMNSPYOQQL-CQSZACIVSA-N 348.443 1.883 30 40 EDEB NS(=O)(=O)c1ccc(N/N=C/c2ccc(F)cc2)c([N+](=O)[O-])c1 4962191 KRPRDOCMJBAAIM-LZYBPNLTSA-N 338.320 1.827 30 40 EDEB C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)NCc1ccco1 9594112 BPGVOHGXUSLZKJ-ZDUSSCGKSA-N 340.383 1.726 30 40 EDEB CN(C)CCN(C[C@@H]1CCCO1)C(=O)COc1ccc(C#N)cc1 69419020 WVYXVTHXMFUMSQ-KRWDZBQOSA-N 331.416 1.506 30 40 EDEB Cc1nccn1[C@H]1CCCN(C(=O)CN(C)c2ccc(C#N)cn2)C1 69778487 WQHLXTYASOFOLZ-INIZCTEOSA-N 338.415 1.758 30 40 EDEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)ccc1O 408903131 PTXRNJQFWZDNKB-JLHYYAGUSA-N 328.393 1.933 30 40 EDEB 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NPAGTOHVKVRJDS-QGZVFWFLSA-N 329.400 1.008 30 40 EDEB Cc1cc(Br)c2c(c1)/C(=N\NC(N)=S)C(=O)N2C 100501469 RDEZUZJQSMCZLW-RIYZIHGNSA-N 327.207 1.271 30 40 EDEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNC(C)(CO)CO)[C@H]3C[C@@H]12 4040923 ZPFGPEQHANNUMR-XLKGFZLASA-N 337.460 1.634 30 40 EDEB biogenic Cn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 5161945 NVDOLCHOPHTUTR-FRKPEAEDSA-N 332.751 1.060 30 40 EDEB C#CCN1CCC[C@H]1C(=O)N1CCc2cc(OC)c(OC)cc2C1 65541372 FIWRJHDZGGOIFT-INIZCTEOSA-N 328.412 1.686 30 40 EDEB C/C(=N\N=C1/NC(=O)[C@H](CC(=O)O)S1)c1cc(Cl)ccc1O 4551629 NXSQFKQFDNIDTR-JIURPICXSA-N 341.776 1.832 30 40 EDEB C=CCNC(=O)[C@@H](C)Nc1ccc(F)c(N2CCCS2(=O)=O)c1 68950422 BRUMPUDGNXYEJH-LLVKDONJSA-N 341.408 1.468 30 40 EDEB C=CCNS(=O)(=O)c1ccc(C(=O)NCc2ccncc2)cc1 17168596 DYFDPAORQVYALA-UHFFFAOYSA-N 331.397 1.476 30 40 EDEB Cc1nc(C)n(C[C@H]2CCCN(CC(=O)NC3(C#N)CCCC3)C2)n1 69841425 OKFFZYRCSFGQOB-INIZCTEOSA-N 344.463 1.560 30 40 EDEB C=CCc1ccccc1OC[C@H](O)CN1CCn2c(C)nnc2C1 69810348 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337.357 1.100 30 40 EDEB C/C(=N\NC(=S)N1CCN(c2cnccn2)CC1)c1ccccn1 16941145 BIJUKLAAOQBKAA-DEDYPNTBSA-N 341.444 1.292 30 40 EDEB N#Cc1nccnc1N1CCC(C(=O)N2CCC(F)(F)CC2)CC1 1889095486 MBMXFZMXLFSINN-UHFFFAOYSA-N 335.358 1.822 30 40 EDEB C=CCn1c(O)c(C(=O)NCCN(CC)CC)c(=O)c2ccccc21 20763858 HERVVDKJGRLSQM-UHFFFAOYSA-N 343.427 1.965 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(CC(N)=O)C1CCCC1 47236596 MERCEXRPEVGZJR-UHFFFAOYSA-N 344.415 1.053 30 40 EDEB COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1CC(OC)OC 813435 JXIJJWIGARPOFU-HNNXBMFYSA-N 335.356 1.599 30 40 EDEB COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O 860929 AMKDOVUZGHLDNW-MLGOLLRUSA-N 347.367 1.864 30 40 EDEB O=S(=O)(c1cccs1)N1CCC[C@H](/C(O)=N/c2ncn[nH]2)C1 23141690 KNHAIGDRSSFQBS-VIFPVBQESA-N 341.418 1.555 30 40 EDEB CC(=O)[C@H]1[C@H](c2ccc(C#N)cc2)NC(=O)N[C@]1(O)C(F)(F)F 4387642 SEXUTSYPLWBXMO-GMXVVIOVSA-N 327.262 1.368 30 40 EDEB Cc1nn(CC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c(=O)c(C#N)c1C 105878023 RSQYTGVNAFCEID-CBBWQLFWSA-N 328.416 1.673 30 40 EDEB Cc1n[nH]c([C@H]2CN(CC(=O)N(C)C3(C#N)CCCCC3)CCO2)n1 72300102 SADLYBLDQZRLPS-CQSZACIVSA-N 346.435 1.171 30 40 EDEB CNC(=O)NC(=O)CNc1ccc(OCC(F)(F)F)c(C#N)c1 55850025 QCLUWWNYMSFWSB-UHFFFAOYSA-N 330.266 1.367 30 40 EDEB N#Cc1ccc(/C=C/C(=O)NCCn2nc3ccccn3c2=O)cc1 58244567 SABYJQDPSREPPD-CMDGGOBGSA-N 333.351 1.197 30 40 EDEB CN1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101319033 HRDPHEXGKWOWPS-QVDVFPETSA-N 338.454 1.346 30 40 EDEB CC1CCN(C(=O)[C@H](C)N2CCN(c3cc(C#N)ccn3)CC2)CC1 29445413 WKIYJUYGUBXHSJ-INIZCTEOSA-N 341.459 1.722 30 40 EDEB Cc1nnc(NC[C@@H](O)CN2CCc3ccccc3C2)c(C#N)c1C 46479048 ZIANVWSQYMOACE-QGZVFWFLSA-N 337.427 1.796 30 40 EDEB Cn1cc(C(=O)NC2CCN(c3nc4ccccn4c3C#N)CC2)cn1 96007313 FGBWDJYLLLULHE-UHFFFAOYSA-N 349.398 1.338 30 40 EDEB N#C[C@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)[C@H]1CCOC1 65476238 TVINNRGLNPGEPT-JQWIXIFHSA-N 335.795 1.389 30 40 EDEB C/N=C1\S/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C(=O)N1C 4704690 UUXTVIFAWUCWPK-WSIJZTIVSA-N 336.369 1.691 30 40 EDEB COc1ccccc1-c1noc(Cn2nc(C)c(C)c(C#N)c2=O)n1 7384844 WIOSQCKTNRREIE-UHFFFAOYSA-N 337.339 1.839 30 40 EDEB CCc1n[nH]c([C@@H]2CN(CCOc3ccccc3C#N)CCO2)n1 83830134 WEYVSIWGDBDRBI-HNNXBMFYSA-N 327.388 1.691 30 40 EDEB COc1ccc(C(N)=O)cc1NCC(=O)N(C)C1(C#N)CCCCC1 71904273 IUWIPARJKQBJLX-UHFFFAOYSA-N 344.415 1.891 30 40 EDEB C#CCNC(=O)[C@@H](C)N[C@H](C)c1ccc(S(C)(=O)=O)c(F)c1 97033537 UXCWCBWWSHDQJA-GHMZBOCLSA-N 326.393 1.018 30 40 EDEB CN(Cc1nnc(C2CC2)n1C)S(=O)(=O)c1ccccc1C#N 89741323 PBVCSVGHANMWJH-UHFFFAOYSA-N 331.401 1.385 30 40 EDEB CC1(C)CC(=O)[C@@H]2[C@H](C1)O[C@H](N)[C@@H](C#N)[C@@H]2c1cnn(CCF)c1 408717903 BULYMSNRUSHGNZ-WGIXJMRHSA-N 334.395 1.765 30 40 EDEB COc1cccc2c1[C@H](O)[C@]1(O)C=CC3=C(C(=O)C[C@H](C)C3)[C@H]1[C@@H]2O 13366615 KCAUKKHESDCTCZ-DXVDOYHPSA-N 342.391 1.988 30 40 EDEB biogenic C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@H]4CONC4=O)[C@H]3C[C@@H]12 35361879 IFKMDEXLRALQAE-TWEGOSIYSA-N 334.416 1.320 30 40 EDEB biogenic COc1cc(/C=N/NC(N)=S)cc(Br)c1OC(C)=O 13747400 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346.406 1.730 30 40 EDEB Cn1ccnc1CN1CCCN(C(=O)c2cccc(CC#N)c2)CC1 69895585 ANDUFZVBMZSQMI-UHFFFAOYSA-N 337.427 1.834 30 40 EDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccco1 408709442 TUFFYWKCGPXNOS-UHFFFAOYSA-N 327.340 1.450 30 40 EDEB CC[C@H](CO)N1CCN([C@@H]2CCN(c3sccc3C#N)C2=O)CC1 83214144 WJLXICVXCRWMIB-HUUCEWRRSA-N 348.472 1.114 30 40 EDEB CC[C@H](CC#N)NC(=O)c1cnc(I)c(O)c1 585089317 DNIXNFKNYOXVFG-MRVPVSSYSA-N 345.140 1.814 30 40 EDEB C=CC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2OC)CC1 584229675 IGDAYIYJPGAABM-UHFFFAOYSA-N 325.386 1.980 30 40 EDEB C=CCOC[C@H]1CN(C(=O)c2cnc(C)cn2)Cc2ccnn2C1 96189023 JOFJUCVUDSSVJU-AWEZNQCLSA-N 327.388 1.456 30 40 EDEB N#C[C@@H](C(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1 103502751 CWDSSUUCUVSZOD-AWEZNQCLSA-N 347.802 1.791 30 40 EDEB C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1 12437283 BKJYWBCBMXQAAQ-UHFFFAOYSA-N 339.399 1.274 30 40 EDEB C=C(C)Cn1c(=O)c2c(nc(-n3nc(C)cc3C)n2CC)n(C)c1=O 12516028 UAKARIOIMDIHFW-UHFFFAOYSA-N 342.403 1.295 30 40 EDEB N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(-c3cnccn3)no2)c1 15674024 YYEFNSXCNHUAGG-ZBFHGGJFSA-N 348.366 1.706 30 40 EDEB biogenic,in-vitro C=CCNC(=S)N/C=C(/C(C)=O)C(=O)Nc1ccccc1OC 16958452 FBRNJZUFPSTCIY-BENRWUELSA-N 333.413 1.757 30 40 EDEB O=S(=O)(CCS(=O)(=O)c1ccccc1)OCC(F)(F)F 5446748 BVFKCJHDZWZVKU-UHFFFAOYSA-N 332.321 1.369 30 40 EDEB C[C@@H](NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@@H]1CCCO1 40509148 ZMDNAVHCSBILQQ-CJNGLKHVSA-N 328.416 1.853 30 40 EDEB Cc1cccn2c(=O)c(/C=N/CCO)c(NCc3ccco3)nc12 101032517 AXJPKIFKWKZXGT-WOJGMQOQSA-N 326.356 1.619 30 40 EDEB Cn1c(SCc2cc(C#N)ccc2F)nnc1N1CCOCC1 33039190 DLRODVLHYKQDQP-UHFFFAOYSA-N 333.392 1.955 30 40 EDEB CN1/C(=C/C=N/Nc2n[nH]c(=O)[nH]c2=O)C(C)(C)c2ccccc21 102299153 AJRAHAPVXIDSCA-MAJDQBKLSA-N 326.360 1.167 30 40 EDEB C=CCNC(=O)[C@H](C)Sc1nnnn1-c1cc(OC)ccc1OC 58289887 CLWDEBQRUDIPDZ-JTQLQIEISA-N 349.416 1.462 30 40 EDEB Cc1csc(N2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)n1 65611419 VUVZMEVUTUOEJZ-MRXNPFEDSA-N 333.461 1.382 30 40 EDEB COc1ccc(/C=N/Nc2nc(=O)c(C)n[nH]2)cc1Br 15015605 AHHVLBBVUMFSEC-MKMNVTDBSA-N 338.165 1.690 30 40 EDEB C=CC/N=C(\NCCc1nc(C)no1)NCc1ccccc1OC 73468486 KJVIYUYTCZXGLF-UHFFFAOYSA-N 329.404 1.851 30 40 EDEB C#Cc1cccc(NC(=O)NCC(C)(C)N2CCS(=O)CC2)c1 72314441 LZLODEMDDAUXDW-UHFFFAOYSA-N 333.457 1.632 30 40 EDEB COc1ccc([C@@H](CC(=O)NCC#N)c2oc(C)cc(=O)c2O)cc1 1547139024 YUBHGKDUEAFETD-CQSZACIVSA-N 342.351 1.824 30 40 EDEB biogenic N#CC1(C(=O)N2C[C@@H]3C[C@@H](CC(=O)N4CCC4)O[C@@H]3C2)CCCC1 585109699 ZZKGJFJNQPHINV-SOUVJXGZSA-N 331.416 1.309 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccccc2)c1 40050569 WWBLDQBOIHMEAL-UHFFFAOYSA-N 339.351 1.165 30 40 EDEB C[C@@]1(C2CC2)NC(=O)N(C[C@H](O)COc2ccc(C#N)cc2)C1=O 21559158 DDTIWGYNTGLZBC-GUYCJALGSA-N 329.356 1.018 30 40 EDEB COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)c1 813442 RFZRNVFDDSTEPW-HNNXBMFYSA-N 335.356 1.599 30 40 EDEB C=CCNC(=S)NCc1ccc(CNC(=S)NCC=C)cc1 3311154 QJWWBSJPWZKMKN-UHFFFAOYSA-N 334.514 1.987 30 40 EDEB C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)NCCc1cccs1 8704926 YRRZEQMDZMKBDC-VIFPVBQESA-N 333.442 1.831 30 40 EDEB Cc1ccc(S(=O)(=O)OC2C[C@@H]3CC[C@@H](C2)S3(=O)=O)cc1 100968819 JEZRJXMJICDNBJ-KBPBESRZSA-N 330.427 1.809 30 40 EDEB CC(C)C[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O 2618620 LVXYYCBJURCDGR-KRWDZBQOSA-N 328.372 1.853 30 40 EDEB COc1ccccc1OC/C(O)=N/S(=O)(=O)C[C@H]1CCCCO1 71892437 FJORGQMINHPSSG-GFCCVEGCSA-N 343.401 1.929 30 40 EDEB CN(C(=O)CN1CCO[C@@H](Cn2cccn2)C1)C1(C#N)CCCCC1 69376236 WDNSKQQQFVSNEL-MRXNPFEDSA-N 345.447 1.269 30 40 EDEB CN(C(=O)CSc1n[nH]c(=O)n1C1CC1)C1(C#N)CCCCC1 8504190 MFDDYFBSTFZDCG-UHFFFAOYSA-N 335.433 1.683 30 40 EDEB COc1cc(OC)c(C(=O)O/N=C(\N)c2cccnc2)cc1OC 18173014 UMUAYGQLNWIQNF-UHFFFAOYSA-N 331.328 1.585 30 40 EDEB CC[C@@H](CC#N)NC(=O)Nc1ccc(OC)c(-n2nnnc2C)c1 95942656 WHJZJTCBDOGYHZ-NSHDSACASA-N 329.364 1.793 30 40 EDEB CC(C)n1ccc(CCNC(=O)C#Cc2ccc3c(c2)OCO3)n1 89894096 ZPEKUYZRKSMPQY-UHFFFAOYSA-N 325.368 1.903 30 40 EDEB Cc1noc(C)c1CC(=O)NCC#CCOc1ccccc1C(N)=O 90743880 ZBKVVCDPKGOZCP-UHFFFAOYSA-N 341.367 1.131 30 40 EDEB N#Cc1cccc(C(=O)NC[C@@H]2Cn3nnc(-c4ccoc4)c3CO2)c1 96199203 KZKJLLLWSHHMQL-OAHLLOKOSA-N 349.350 1.739 30 40 EDEB CNC(=O)[C@]1(COC)CCCN1C(=O)c1cc(C#N)ccc1Cl 591665607 OZQMOFGZOQCQJF-MRXNPFEDSA-N 335.791 1.579 30 40 EDEB CN1CCN(c2cc(C#N)cc(B3OC(C)(C)C(C)(C)O3)c2)CC1 382637769 IAGLRNPXFFFFRK-UHFFFAOYSA-N 327.237 1.609 30 40 EDEB CC(C)N1C[C@H](C(=O)NCCNc2cccc(F)c2C#N)CC1=O 53469174 SYTMZXSPEMTDSO-GFCCVEGCSA-N 332.379 1.482 30 40 EDEB Cc1cc(C(=O)NC2CCN(c3nnc(C)c(C)c3C#N)CC2)no1 58167171 CXAUVBWCDXVJFZ-UHFFFAOYSA-N 340.387 1.660 30 40 EDEB CCOC(=O)NC(=O)/C(=C/Nc1sccc1C(=O)OC)C(C)=O 100219519 AYOZRXOYDTUEAA-JXMROGBWSA-N 340.357 1.692 30 40 EDEB CCC[C@@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(O)NC2=O 102686870 WOGGNUSPRWNNDB-YEWFCNIMSA-N 334.379 1.952 30 40 EDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccncc1 57531425 RJSKEBYWJSUWKK-LBPRGKRZSA-N 340.339 1.019 30 40 EDEB CCCc1ccc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1 7861780 ZEOSFUDLFHPCOT-UHFFFAOYSA-N 337.379 1.663 30 40 EDEB CC(C)C[C@@](C)(C#N)NC(=O)CN(C)S(=O)(=O)c1ccccc1 69371626 QOTKOZOGQSMEAH-INIZCTEOSA-N 337.445 1.752 30 40 EDEB N#Cc1ccc(OC2CCN(CC(=O)NC[C@H]3CCCO3)CC2)cc1 69618783 HYAWYJNQLZNOAO-GOSISDBHSA-N 343.427 1.697 30 40 EDEB Cc1cc(C)n(C2CN(Cc3nc4ccccc4c(=O)n3CC#N)C2)n1 69974762 LXTNHYMEFFDWOH-UHFFFAOYSA-N 348.410 1.790 30 40 EDEB CN1CCC[C@@H](N2CCN(c3ccc([N+](=O)[O-])c(C#N)c3)CC2)C1 97144874 VKPBAHLDWDFHBE-MRXNPFEDSA-N 329.404 1.683 30 40 EDEB Cc1sc(NC(=O)CN2C[C@H](C(N)=O)CC[C@@H]2C)c(C#N)c1C 89558745 GJVSFLQZDDYKHV-JOYOIKCWSA-N 334.445 1.761 30 40 EDEB N#Cc1ccc(C(=O)N2CCN(c3nncc4ccccc34)CC2)nc1 73102302 SMGMTJNNMLOWKP-UHFFFAOYSA-N 344.378 1.859 30 40 EDEB CCOC1CCN(/C(=N\C)N[C@@H]2CCN(CC(F)(F)F)C2)CC1 83868012 DSQBSJOKOWKECX-GFCCVEGCSA-N 336.402 1.699 30 40 EDEB CS(=O)(=O)N[C@@H]1CCCN(c2ccc3cc(C#N)ccc3n2)C1 97103051 SVIAABOZPWATGF-CQSZACIVSA-N 330.413 1.624 30 40 EDEB CCOC(=O)/C(=N\O)[C@@H](C(=O)OCC)c1nc2ccccc2nc1O 18166731 OHUPOKWYVNQJFN-UQGHUHRHSA-N 347.327 1.375 30 40 EDEB O=C1CN(/N=C/c2cc3c(cc2Br)OCO3)C(=O)N1 8217243 QAYPTHCIAKIZRV-QLKAYGNNSA-N 326.106 1.064 30 40 EDEB CSc1nc(C)cc(N(C)C2CN(c3nccnc3C#N)C2)n1 1889093039 KRUZOSVNTAFHSI-UHFFFAOYSA-N 327.417 1.494 30 40 EDEB Cn1ccnc1[C@](O)(CCNc1ncccc1C#N)C(F)(F)F 40527842 GCYJOHSZPDXXIA-CYBMUJFWSA-N 325.294 1.939 30 40 EDEB C=CCNS(=O)(=O)c1ccc(C(=O)/N=c2\sccn2C)cc1 32906191 XAPPTZOPUMAUPH-PEZBUJJGSA-N 337.426 1.292 30 40 EDEB COC[C@H](C)/N=C1/NC(=O)[C@H](CC(=O)NCCc2ccccc2)S1 21861819 PKTRPBVZBTZZDO-JSGCOSHPSA-N 349.456 1.358 30 40 EDEB C[C@@H](CNC(=O)NCc1cccc(C#N)c1)CN1CCN(C)CC1 78951669 NXNPWZJTOLQBMR-HNNXBMFYSA-N 329.448 1.241 30 40 EDEB C=CC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(OC)c(OC)c2)S1 8487882 IMJOKXMOFQUMRE-ZDUSSCGKSA-N 349.412 1.806 30 40 EDEB CCc1ccc(NC(=O)CO/N=C(\N)CCN2CCOCC2)cc1 58158144 JIKBLVIVCLSWEY-UHFFFAOYSA-N 334.420 1.199 30 40 EDEB C/C1=C\[C@@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C 104246028 LOILTCBRRAVDAF-OOTDKXPXSA-N 348.395 1.870 30 40 EDEB C=CCNC(=O)CN1CCN(C(=O)Nc2cc(F)cc(F)c2)CC1 71911732 MSOIXGJUQMWQIA-UHFFFAOYSA-N 338.358 1.417 30 40 EDEB N#Cc1ccc(N2CCN(C(=O)CN3CCOCC3)CC2)cc1Cl 70017941 PKIOMNHKTYUIPL-UHFFFAOYSA-N 348.834 1.192 30 40 EDEB N#CCCCOC(=O)[C@H](c1ccccc1)N1CCS(=O)(=O)CC1 69616942 JLDYSWODEWQCQS-HNNXBMFYSA-N 336.413 1.305 30 40 EDEB N#Cc1ccc(NCC(=O)NCCc2noc(-c3ccccn3)n2)cc1 69741983 MISSIXUXCWKBHK-UHFFFAOYSA-N 348.366 1.774 30 40 EDEB C[C@]1(NC(=O)CSCc2ccc(C#N)cc2)CCS(=O)(=O)C1 46805117 BKAFTPHDJHVIQZ-HNNXBMFYSA-N 338.454 1.485 30 40 EDEB CC/N=C(/NCC)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 4459196 OHVLUMXZCQGDPV-LBPRGKRZSA-N 349.412 1.735 30 40 EDEB N#Cc1ccc(CCC(=O)N2CC[C@@H](N3C(=O)CSC3=O)C2)cc1 217784909 RBYQDQFOELVHRY-CQSZACIVSA-N 343.408 1.787 30 40 EDEB C#CCn1/c(=N\C(=O)c2ccnn2C)sc2cc(OC)ccc21 101135070 MEPPXCPAWVYPSK-FBMGVBCBSA-N 326.381 1.819 30 40 EDEB Cc1nc(C#N)c(N2CCN(C(=O)CN(C)[C@H](C)C(C)C)CC2)o1 30150665 YYUWZQYNWXTIAU-CYBMUJFWSA-N 333.436 1.480 30 40 EDEB COc1cc(C#N)ccc1OCCCC(=O)N1CC[C@@H](C(N)=O)C1 41129268 QMBLJKJYUMIGSN-CYBMUJFWSA-N 331.372 1.060 30 40 EDEB Cc1cc(-c2nnc(S)n2/N=C/c2ccc(C(=O)O)cc2)[nH]n1 5460219 WTIJCPZYMGONNJ-VIZOYTHASA-N 328.357 1.846 30 40 EDEB C#CCN1CCC[C@H]1C(=O)NCc1ccccc1CN1CCOCC1 69598502 BHMUQLAPCRAUCE-IBGZPJMESA-N 341.455 1.233 30 40 EDEB COC[C@H]1CCCN(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)C1 92618661 OYZIHKZXNWPGMY-DLBZAZTESA-N 336.480 1.037 30 40 EDEB Nc1nnc(SC/C(O)=N/c2nc(C(F)(F)F)n[nH]2)s1 95482013 SSTZMSRWDGAVPQ-UHFFFAOYSA-N 325.301 1.638 30 40 EDEB CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)O)c1nsc(N)n1 34092474 BWCJDZVONAOWHO-UUASQNMZSA-N 330.366 1.046 30 40 EDEB C=C(C)COc1ccc([C@@]2(C)NC(=O)N(CC(=O)OCC)C2=O)cc1 82238064 VRCCJDGGSZVHOS-GOSISDBHSA-N 346.383 1.972 30 40 EDEB CN1CCc2ncnc(N3CCc4c(sc(N)c4C#N)C3)c2C1 97212222 BSJCCCHMFWSAKN-UHFFFAOYSA-N 326.429 1.543 30 40 EDEB N#Cc1cnc2c(Br)cccc2c1N1C[C@H](O)[C@H](O)C1 252488069 IISJEVFEXILIDZ-TXEJJXNPSA-N 334.173 1.411 30 40 EDEB C=CCOc1ccc(C(=O)N2C[C@H]3ON=C(C(=O)N(C)C)[C@H]3C2)cc1 2055713607 NHVMJWCPZZKCKT-LSDHHAIUSA-N 343.383 1.166 30 40 EDEB CN(Cc1ccco1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 32736333 QSTYKJFQCWUPGO-UHFFFAOYSA-N 347.396 1.744 30 40 EDEB Cc1cc(C(=O)[C@@H](C#N)C(=O)NC2CC2)ccc1N1CCNC1=O 103764294 KHIJXFXNVOOVEK-CYBMUJFWSA-N 326.356 1.126 30 40 EDEB C/N=C(/NCCNC(=O)Cc1ccccc1)NCc1nc(C)cs1 84268326 NRSAESBCEPUBJP-UHFFFAOYSA-N 345.472 1.475 30 40 EDEB N#Cc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1 12599472 RSWNRENSCUVYMG-HOTGVXAUSA-N 348.424 1.367 30 40 EDEB Cn1cc(S(=O)(=O)Nc2ccc(C(C)(C)C#N)cc2)cc1C(N)=O 26547554 XKOJMLHVBZYAMS-UHFFFAOYSA-N 346.412 1.726 30 40 EDEB N#Cc1cccnc1NCCNC(=O)N1CCN(C2CCCC2)CC1 44971932 FIWIKVVLAGSGKC-UHFFFAOYSA-N 342.447 1.635 30 40 EDEB N#Cc1ccc(NC[C@@H]2CCN(CC(=O)NCc3ccco3)C2)nc1 65474062 CPHYIUWHZONVDD-HNNXBMFYSA-N 339.399 1.596 30 40 EDEB C[C@@H](CNC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)N(C)C 65447386 VVYSCDCWISCFPW-LBPRGKRZSA-N 346.435 1.205 30 40 EDEB C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@@H]2c2ccccc2)C1=O 65553659 JCFHTXSUJPWJMO-CQSZACIVSA-N 341.367 1.327 30 40 EDEB C#CCOc1ccc(CCNC(=O)CN(C)c2ccc(C#N)cn2)cc1 69393889 IMSKXBYMRWMCGW-UHFFFAOYSA-N 348.406 1.760 30 40 EDEB CN(CCC#N)C(=O)CCN1CCCN(C(=O)c2cccs2)CC1 95977353 ZIVLMTCSUAPQAG-UHFFFAOYSA-N 348.472 1.658 30 40 EDEB C=C[C@H](C)NC(=O)N1CCN(CC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1 128272189 VCYZFAJCWKSBSB-JYJNAYRXSA-N 336.480 1.393 30 40 EDEB CCCN(CCO)S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 96483434 WWIHCKJLVKXFBE-UHFFFAOYSA-N 336.335 1.970 30 40 EDEB CNC(=O)[C@@]1(COC)CCCN1C(=O)c1ccc(C2(C#N)CC2)cc1 591665229 KWUGUQAFRYQKGS-IBGZPJMESA-N 341.411 1.609 30 40 EDEB CCOC(=O)CCCN1C/C(=C\c2ccc(OC)cc2)C(=O)C1=O 5952789 QUGXAFGCVCGCPC-SDNWHVSQSA-N 331.368 1.833 30 40 EDEB CC(C)(C)c1nnc(N/N=C/c2ccccc2[N+](=O)[O-])n(N)c1=O 16740126 HOWGTAGUQQLJDE-LZYBPNLTSA-N 331.336 1.004 30 40 EDEB CCC[C@]1(C)NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O 51373764 RQOMCKZKCGNNHW-KSSFIOAISA-N 345.399 1.603 30 40 EDEB C[C@@](C#N)(NC(=O)CN1CCN(Cc2ccccc2)CC1)C1CC1 24032248 BEWDMDSDKGWKOP-IBGZPJMESA-N 326.444 1.613 30 40 EDEB N#Cc1cnc(N2CCC(NS(=O)(=O)c3cccs3)CC2)cn1 106464045 KGIOYWLKOPYOFZ-UHFFFAOYSA-N 349.441 1.357 30 40 EDEB CC/N=C(/NC[C@H]1CN(C)CCN1C)N1CC[C@@H](c2ccccc2)C1 108102181 QBLDMBMBNVWICV-MOPGFXCFSA-N 343.519 1.687 30 40 EDEB N#Cc1ncn(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 44894817 YNSMKGBPIJKIIX-UHFFFAOYSA-N 330.779 1.152 30 40 EDEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1c[nH]c(C(=O)O)c1 58244056 HEFJFYRIWYOFBF-UHFFFAOYSA-N 349.368 1.430 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCCNCCO)[C@H]1c1ccc(C)cc1 20026937 VDTXDWAUUYDLFU-INIZCTEOSA-N 332.400 1.251 30 40 EDEB CN1C(=O)/C(=C\c2nc(C#N)c(N3CCOCC3)o2)SC1=S 5163839 WIRGFWBWAJDTFO-RMKNXTFCSA-N 336.398 1.214 30 40 EDEB C[C@](C#N)(NC(=O)COC(=O)Cc1noc2ccccc12)C1CC1 7864816 VCVNUIDPYAZICM-QGZVFWFLSA-N 327.340 1.722 30 40 EDEB CN(CC(=O)Nc1ccn(Cc2ccncc2)n1)c1ccc(C#N)cn1 69530629 WLPLWNWBFYTWFR-UHFFFAOYSA-N 347.382 1.668 30 40 EDEB COCCCn1c(=C(C#N)C#N)s/c(=C\c2ccccc2C)c1=O 96793344 OKVCQFJJUAFGFB-YBEGLDIGSA-N 339.420 1.281 30 40 EDEB C=CCNC(=S)N1CCN(c2nc(C)nc3c(C)nn(C)c23)CC1 28559383 CGEXMWFOOWHKMW-UHFFFAOYSA-N 345.476 1.163 30 40 EDEB N#Cc1cccnc1NCCNC(=O)N[C@H]1CCN(C2CCCC2)C1 72270187 BMRXLLYBKNVTHI-HNNXBMFYSA-N 342.447 1.681 30 40 EDEB O=c1[nH]c(CN2CCN(C/C(O)=N/C3CC3)CC2)nc2ccsc12 22779115 SUCYUQSBEDINKT-UHFFFAOYSA-N 347.444 1.221 30 40 EDEB COc1ccccc1N1C(=O)NC(=O)[C@@H](/C=N/Cc2ccco2)C1=O 408526557 DMBHBXLKPBALGR-SGEFVQMOSA-N 341.323 1.758 30 40 EDEB CC[C@@H]1CN(CN2CC(=O)N(Cc3ccccc3C#N)C2=O)CCO1 78979616 ACLHDDXIAVHEDK-MRXNPFEDSA-N 342.399 1.391 30 40 EDEB Cc1occc1CN(C)CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1 91541922 QZUFEDZVAWBCSF-KRWDZBQOSA-N 332.448 1.712 30 40 EDEB C/N=C(\NCCCN1CCCCC1)N[C@H]1CCN(CC(F)(F)F)C1 95397695 FBFKLMYGURRQBZ-AWEZNQCLSA-N 349.445 1.664 30 40 EDEB Cc1nn(CC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(C#N)c1C 26716921 WOSSLBFULANVGK-UHFFFAOYSA-N 340.427 1.817 30 40 EDEB C[N+](C)(C)CCNC(=O)c1cc[n+](Cc2ccccc2)c(/C=N/O)c1 307025 HHQKIJJIVZUIMN-UHFFFAOYSA-P 342.443 1.267 30 40 EDEB CC/N=C(/NCCc1ncc(C)s1)NCC1(OC)CCOCC1 163862022 HMJPGQDIFNEWST-UHFFFAOYSA-N 340.493 1.745 30 40 EDEB Cc1ccn(-c2ccc(N3CCN(c4ccc(C#N)cn4)CC3)nn2)n1 77932229 WFGVGZIXDTWPKQ-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB CCN1C(=O)/C(=C\N(C)C)S/C1=N/S(=O)(=O)c1ccccc1 100162967 CJKZMUGMNLRVRH-CXQIITPCSA-N 339.442 1.730 30 40 EDEB N#Cc1ccc(CS(=O)(=O)NC(=O)/C=C/c2cscn2)cc1 51896971 UVPOEBSRNCFQIT-AATRIKPKSA-N 333.394 1.674 30 40 EDEB C[C@@H](Cc1ccc(F)c(Br)c1)NS(=O)(=O)CC#N 95439811 BLVZHASPNJWXJU-QMMMGPOBSA-N 335.198 1.962 30 40 EDEB CCOc1ccc2oc(=O)cc(CN3CCN(CC#N)CC3)c2c1 20353135 DIBVDMNGVYXRJK-UHFFFAOYSA-N 327.384 1.833 30 40 EDEB biogenic,in-vitro CC(C)(C)OC(=O)NCC(=O)N1CCN(c2cc(C#N)ccn2)CC1 65566333 ACJUEUINZWVFFB-UHFFFAOYSA-N 345.403 1.127 30 40 EDEB C=CCN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)C(=O)NC1=S 4723761 ZBEPXCFZJYXAPK-DHZHZOJOSA-N 330.365 1.271 30 40 EDEB C=C(C)CN1CCC(NC(=O)NCc2ccc(N(C)C)nc2)CC1 69703574 ZKCSWRJNJQUHPR-UHFFFAOYSA-N 331.464 1.987 30 40 EDEB C=CCO[C@H]1CCN(C(=O)Cc2ccccn2)[C@H]1Cc1cnn(C)c1 96200677 AIZSFMLPXVKOMX-ROUUACIJSA-N 340.427 1.772 30 40 EDEB CN(c1cccc(C#N)c1)[C@@H]1CCN(c2ncnc3c2cnn3C)C1 585092465 YKPOENWAPDXUAD-OAHLLOKOSA-N 333.399 1.950 30 40 EDEB CCOC(=O)[C@H]1CCCN(C2=NC(=O)[C@@H](C#N)C3(CCCC3)N2)C1 14163094 LFRNRIQXKKCVQD-QWHCGFSZSA-N 332.404 1.200 30 40 EDEB Cc1cncnc1N1CCN(c2nc3c(cc2C#N)COCC3)CC1 1775973960 UMBBWRLNUQOAGE-UHFFFAOYSA-N 336.399 1.451 30 40 EDEB CCOC(=O)c1ccccc1NC(=O)C[C@H]1S/C(=N\C)N(C)C1=O 100622751 DWOQEDLNZSBFHQ-WGKGOADCSA-N 349.412 1.752 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 101314297 KXAFSTSSWMNRIG-KEIDQJNISA-N 342.417 1.443 30 40 EDEB COC(=O)CN(CC(=O)NC1(C#N)CCCC1)Cc1ccccc1C 52864966 LPENRUHFBPKSTM-UHFFFAOYSA-N 343.427 1.923 30 40 EDEB Cc1ccccc1CN1CCCN(C(=O)Cn2cnc(C#N)n2)CC1 53620530 FMLLTBGFECCMSK-UHFFFAOYSA-N 338.415 1.193 30 40 EDEB Cc1cc(F)cc2c(N(C)CCNS(C)(=O)=O)c(C#N)cnc12 78259291 BXLHALFATQXWKB-UHFFFAOYSA-N 336.392 1.539 30 40 EDEB C[C@@H]1CN(c2ccc(-n3cc(C#N)c(O)nc3=O)cc2F)C[C@@H](C)O1 48325384 MJXGEXRWJJBRLF-GHMZBOCLSA-N 344.346 1.562 30 40 EDEB C[C@@H](NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1)[C@H]1CCCO1 66240433 CKSXFICTNQIZLB-IAQYHMDHSA-N 325.372 1.623 30 40 EDEB CC(C)(C)[C@H](O)CN1CCN(CCOc2cccc(C#N)c2)CC1 69846830 SAMOSALQBCPCJC-GOSISDBHSA-N 331.460 1.962 30 40 EDEB CCOC(=O)c1cnn(CCN(C)Cc2ccc(C#N)cc2)c1N 69873207 CBONMIDXNVVGNE-UHFFFAOYSA-N 327.388 1.646 30 40 EDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1 72269514 WEMJRADBZVCGOL-XIRDDKMYSA-N 343.427 1.383 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(Cc2csc([C@H]3CCCO3)n2)c1 95975936 AARNEMCARSKMEG-CQSZACIVSA-N 343.408 1.568 30 40 EDEB Cc1ccc(C(=O)N2CCCN(c3ncccc3C#N)CC2)c(=O)[nH]1 75122777 QACHMSKSMZVUIA-UHFFFAOYSA-N 337.383 1.303 30 40 EDEB CCc1nc2n(n1)C[C@H](NC[C@@H](O)COc1ccc(C#N)cc1)CC2 75603584 CMNDLVZWRNBROL-HUUCEWRRSA-N 341.415 1.056 30 40 EDEB CN(C)c1ccc(/C=N/NC(=N)c2nc3ccccc3[n+]([O-])c2N)cc1 35183060 WMHKBJKHQHUXLH-SRZZPIQSSA-N 349.398 1.465 30 40 EDEB C[C@@H](Nc1ccc(CN2CCCC2=O)cc1)C(=O)N(C)CCC#N 79029624 MSQSXYWOCLLXKS-CQSZACIVSA-N 328.416 1.981 30 40 EDEB N#Cc1ccc(NS(=O)(=O)c2cnn(CC(F)F)c2)c(F)c1 195580596 DNKOKKXLAVHCQR-UHFFFAOYSA-N 330.291 1.960 30 40 EDEB COC(=O)[C@H]1CN(Cc2ccc(C#N)cc2Br)CCO1 97047136 CEFAUVBZLWKRBP-CYBMUJFWSA-N 339.189 1.695 30 40 EDEB N#Cc1nccnc1N1CCN(c2cc(N3CCCC3)ncn2)CC1 1149462254 JIRJACRIGLXYSI-UHFFFAOYSA-N 336.403 1.065 30 40 EDEB CS(=O)(=O)c1ccc(C(=O)OC2=CC(=O)CCC2)c([N+](=O)[O-])c1 22005873 NGSRUCJZGJEESC-UHFFFAOYSA-N 339.325 1.792 30 40 EDEB CN(C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)C1CCCCC1 31456174 WBGFFYYUCOUACZ-UHFFFAOYSA-N 330.388 1.008 30 40 EDEB CC(C)N(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1ccc(C#N)cc1 58343007 ZEGZZBLNKYMKDX-MRXNPFEDSA-N 349.456 1.072 30 40 EDEB C#CCNC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)OC(C)(C)C)C1 95350187 AEZKFNRLXMSNHT-OAHLLOKOSA-N 327.384 1.712 30 40 EDEB CC(=O)Nc1ccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1 4351522 IQPDIAZSTOJVFQ-VGTRTNLYSA-N 348.384 1.431 30 40 EDEB C[C@H](OC[C@@H]1CCCO1)/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 69284021 XQVRAGMYVXDWDB-AAEUAGOBSA-N 338.385 1.788 30 40 EDEB N#Cc1ccsc1NC(=O)CN1CCCC[C@H]1Cn1cncn1 71876164 LNQPIIFABDSWOO-ZDUSSCGKSA-N 330.417 1.704 30 40 EDEB CC(C)C[C@](C)(C#N)NC(=O)CN(C)S(=O)(=O)c1ccccc1 69371630 QOTKOZOGQSMEAH-MRXNPFEDSA-N 337.445 1.752 30 40 EDEB N#Cc1cccc(CN2CC[C@@H]3O[C@H](C(=O)NCC4CC4)C[C@@H]32)c1 96186556 LTEVKGQFPMMSCQ-BZSNNMDCSA-N 325.412 1.816 30 40 EDEB N#Cc1ccc([N+](=O)[O-])c(N2CCC[C@H](CN3CC[C@@H](O)C3)C2)c1 585132618 GOEIRRKBICASQB-HUUCEWRRSA-N 330.388 1.749 30 40 EDEB COCCN(CCC#N)S(=O)(=O)N1CCS[C@H]2CCCC[C@H]21 252527917 DQXILECHTKPMDP-KGLIPLIRSA-N 347.506 1.453 30 40 EDEB N#C[C@@H](C(=O)c1cc(C(N)=O)n(-c2ccccc2)n1)c1ccccn1 76016906 QSMOFEXWVABEER-CYBMUJFWSA-N 331.335 1.856 30 40 EDEB N#C[C@@H](C(=O)CN1C(=O)CSc2ccccc21)C(=O)NC1CC1 102389320 ZFPOASROGJKHPR-NSHDSACASA-N 329.381 1.113 30 40 EDEB C[C@@H](C(=O)N1CCOCC1)N1CCCN(c2ccc(C#N)cc2)CC1 52799783 XTWXJILEOFWMEY-INIZCTEOSA-N 342.443 1.318 30 40 EDEB CCN(CC)C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 58185313 OYCDSKBXZOLBRN-KRWDZBQOSA-N 328.372 1.194 30 40 EDEB N#Cc1ccc(OC[C@@H](O)CN2C(=O)C[C@@]3(CCSC3)C2=O)cc1 58226508 ZMQAHXHZBSBKGD-SUMWQHHRSA-N 346.408 1.180 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1 101301995 YFSPXXBZIYXLRM-LPPHJRPXSA-N 338.454 1.612 30 40 EDEB Cc1nn(C[C@@H](O)COCc2ccc(Cl)cc2)c(=O)c(C#N)c1C 28915622 OPNSQBINJDCGHY-OAHLLOKOSA-N 347.802 1.963 30 40 EDEB Cc1cc(CN(C)C(=O)c2ccc(-n3ncc(C#N)c3N)cc2)no1 66240507 KDORIWNUGYNAQO-UHFFFAOYSA-N 336.355 1.895 30 40 EDEB C/C(=N/N=C1/NC(=O)[C@@H](CC(=O)O)S1)[C@@H]1COc2ccccc2O1 9425699 TYGWYOQVTYWECS-YQVOISPYSA-N 349.368 1.265 30 40 EDEB N#Cc1ccc(S(=O)(=O)N[C@H](CO)c2ccco2)c(Cl)c1 96500079 QPHYFJGJACCSQI-LLVKDONJSA-N 326.761 1.817 30 40 EDEB C=CCNC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N(C)C)cn1 18533729 QESOCDZGKQSMCQ-SNVBAGLBSA-N 329.447 1.115 30 40 EDEB COCCN/C(=N/CCc1cccs1)NCCC(=O)NC(C)C 95405060 YLHAJCYOVGVLDO-UHFFFAOYSA-N 340.493 1.387 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2ccon2)CC1 96419550 LIQOEAKWADERJY-UHFFFAOYSA-N 332.385 1.053 30 40 EDEB Cn1cc(O[C@@H]2CN(c3c(C#N)cnc4ccccc34)C[C@H]2O)cn1 599114466 OLGPZUXWENFUTL-IAGOWNOFSA-N 335.367 1.468 30 40 EDEB N#Cc1ccc(CN2CCO[C@@H](C(=O)N3CCSCC3)C2)c(F)c1 1888859551 PHXRFJCLLRGUMD-MRXNPFEDSA-N 349.431 1.474 30 40 EDEB Cn1c(SCCOc2cccc(C#N)c2)nnc1N1CCOCC1 53827015 VJTQJYVRGYYFMS-UHFFFAOYSA-N 345.428 1.694 30 40 EDEB C/C(=N\NC(=S)NC[C@@H]1CCCO1)[C@H]1Cc2ccccc2C(=O)O1 54279966 KEGYLVPUWMLLKE-PVONCNHASA-N 347.440 1.787 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](Cn3cncn3)C2)cc1 97048166 ZPDKDMXTXYGKNA-AWEZNQCLSA-N 331.401 1.251 30 40 EDEB Cc1nccn1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1 97046044 NHRYEAYOJISQFY-AWEZNQCLSA-N 329.429 1.662 30 40 EDEB C=CCNC(=O)NCc1cccc(S(=O)(=O)N2CCCCC2)c1 65595686 HTGUHJASTAYWGA-UHFFFAOYSA-N 337.445 1.846 30 40 EDEB COc1ccc(-c2n[nH]c(SCC(=O)N(C)CCC#N)n2)cc1 6917266 ZBCRTIMRBOLFGF-UHFFFAOYSA-N 331.401 1.944 30 40 EDEB CCc1nnc(N2CCN(c3ccc(N)nc3)CC2)c(C#N)c1CC 95411894 OOMUSYPYDUHDIG-UHFFFAOYSA-N 337.431 1.777 30 40 EDEB CN(C)S(=O)(=O)c1cc(C(=O)NCC#Cc2ccccc2)co1 95439312 YAXFIPXEPXXJSY-UHFFFAOYSA-N 332.381 1.311 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCCNCCO)[C@@H]1c1ccc(C)cc1 20026935 VDTXDWAUUYDLFU-MRXNPFEDSA-N 332.400 1.251 30 40 EDEB CCNC(=O)CCCC(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 78998583 YAJXQNQBJDYUMW-KRWDZBQOSA-N 342.443 1.702 30 40 EDEB N#Cc1cccc(N[C@@H]2CO[C@@]3(CCN(S(=O)(=O)C4CC4)C3)C2)n1 96047707 HPRCLJZAEXJTAS-BBRMVZONSA-N 348.428 1.091 30 40 EDEB Cc1nc2n(n1)CCN(/C(O)=N/CCc1nn(C)c3ccccc13)C2 330139020 VZQDBGYOCPWNAW-UHFFFAOYSA-N 339.403 1.446 30 40 EDEB C=CCNC(=O)CN1CCN(c2c(C#N)cnc3c(C)cccc23)CC1 96426886 JRWUIEYVHLOOIK-UHFFFAOYSA-N 349.438 1.839 30 40 EDEB C[C@H](CN1CCN(c2ccccc2)CC1)NC(=O)c1ccc(C#N)cn1 96422420 FFZTVQWUQDSENT-MRXNPFEDSA-N 349.438 1.894 30 40 EDEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1[N+](=O)[O-] 40357798 YPCSWWFCFJOTTH-CQSZACIVSA-N 334.328 1.916 30 40 EDEB Cc1c(C(=O)N(CC#N)C2CC2)sc2nc3n(c(=O)c12)CCC3 516329838 WTEOFWOQSONEMR-UHFFFAOYSA-N 328.397 1.841 30 40 EDEB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)C[C@@H](C)C#N 42129969 AVYPLACLPJXFHT-BBRMVZONSA-N 349.456 1.381 30 40 EDEB N#C[C@@H](C(=O)NC1CC1)c1nc2ccccc2nc1N1CCOCC1 549511 SDLIYZSVTIIMEO-CYBMUJFWSA-N 337.383 1.352 30 40 EDEB Cc1nsc(N2CCCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)n1 107507278 SUXQNZUKKFCJBW-MRXNPFEDSA-N 348.476 1.167 30 40 EDEB COc1ccccc1CN/C(N)=N/CC(=O)N1CCc2ccccc21 72272568 PUMOELXTFOQNEA-UHFFFAOYSA-N 338.411 1.689 30 40 EDEB COCCNC(=S)N/N=C/c1cc(Cl)c(OC)c(OC)c1 3577540 BJROCKHBLMKLJK-LZYBPNLTSA-N 331.825 1.802 30 40 EDEB N#Cc1ccc(NC[C@@H]2CCN(Cc3ccc(C(N)=O)cc3)C2)nc1 65498571 XIXPRARXDBTCHH-INIZCTEOSA-N 335.411 1.986 30 40 EDEB CC(=O)N1CCCN([C@H]2CN(Cc3ccccc3C#N)C[C@H]2C)CC1 84714478 JSTQYWBKDVOUEQ-UZLBHIALSA-N 340.471 1.933 30 40 EDEB N#Cc1ccc(N2CCN(CC(=O)NCc3ccccc3)CC2)nc1 13005681 YZJDKBPLORHJAP-UHFFFAOYSA-N 335.411 1.392 30 40 EDEB C=C1CC[C@H]2[C@@H](CN3CCOCC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H]1O[C@]12C 100742286 UHQDNEZAPQXUFB-QLDKNCGGSA-N 333.428 1.620 30 40 EDEB biogenic Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCCN1CCOCC1 52817633 ROGBSDSMUMLLBD-UHFFFAOYSA-N 342.399 1.703 30 40 EDEB C[C@@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccncc1 42348096 UTLNRGJYECUVEP-CYBMUJFWSA-N 343.408 1.745 30 40 EDEB COC(=O)[C@@H](CC=O)C(=O)C(=O)Nc1cccc(C(F)(F)F)c1 1624122 NUJKHJFBLNWMAZ-JTQLQIEISA-N 331.246 1.591 30 40 EDEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccnc1 12562075 HTFFMOGMGQWPEO-CXUHLZMHSA-N 335.345 1.473 30 40 EDEB N#Cc1cccc(OC2CCN(C[C@@H](O)CN3CCOCC3)CC2)c1 104963222 ZYCPNPCAIYCHDM-QGZVFWFLSA-N 345.443 1.095 30 40 EDEB Cn1ncc2c(=O)n(CCC(=O)Nc3sccc3C#N)cnc21 44894261 RKBIIFYZSNOLDY-UHFFFAOYSA-N 328.357 1.092 30 40 EDEB CCCc1noc(CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)n1 29222823 JQXDDKVVIIBTNB-QGZVFWFLSA-N 339.355 1.861 30 40 EDEB Cc1nnc(N2CCC(C(=O)N3CCOCC3)CC2)c(C#N)c1C 29525451 NFLXGMDPJMOQIC-UHFFFAOYSA-N 329.404 1.040 30 40 EDEB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(C#N)cn3)ccc21 174002748 AASQKYMBFPAZIE-UHFFFAOYSA-N 342.380 1.663 30 40 EDEB N#Cc1ccsc1NC(=O)CCN1CCC[C@H]1Cn1cncn1 69595992 BJSLJBUSVVFEFO-ZDUSSCGKSA-N 330.417 1.704 30 40 EDEB CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218017679 JAZXNKZQBHGWAS-WWGRRREGSA-N 339.413 1.659 30 40 EDEB C=CC[C@H](CO)NC(=O)Cc1ccc(I)cc1 191516069 XJNBXRNAEXUDLA-GFCCVEGCSA-N 345.180 1.887 30 40 EDEB C#CCNC(=O)c1c(-c2ccc(OC)c(OC)c2)noc1[C@H](C)O 253409157 ZPZMKHJCGLNUMR-JTQLQIEISA-N 330.340 1.775 30 40 EDEB biogenic,in-vitro CC[C@]1(C)NC(=O)N(CC(=O)Nc2sc(C)c(C)c2C#N)C1=O 32957706 VDGJXDPXSPDJMQ-HNNXBMFYSA-N 334.401 1.896 30 40 EDEB N#Cc1ccc(O)c(NC(=O)c2c[nH]c(=O)c(Br)c2)c1 78998393 BHIAZPOWZLTSLF-UHFFFAOYSA-N 334.129 1.967 30 40 EDEB C#CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(Br)cc1 58195916 MHPOMCWMRODPMI-CYBMUJFWSA-N 335.201 1.803 30 40 EDEB CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)NC2(C#N)CCC2)cc1 58391545 UHJAAYVDYSFIGX-LBPRGKRZSA-N 335.429 1.939 30 40 EDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(OC)cc1 4347027 HKWWHZIEILZOJK-AWEZNQCLSA-N 327.344 1.700 30 40 EDEB Cc1c(N2CCC[C@@H](N3CCNC3=O)C2)cc(C#N)cc1[N+](=O)[O-] 75138717 FKTWVPUHKTZNSO-CYBMUJFWSA-N 329.360 1.769 30 40 EDEB CN1C(=O)N[C@@](C)([C@H]2CCCN(Cc3cccc(C#N)c3)C2)C1=O 89914276 BTKTVSSNEURAAN-YJBOKZPZSA-N 326.400 1.711 30 40 EDEB Cc1nnc2n1C[C@H](N[C@H](C)C(=O)Nc1sccc1C#N)CC2 97199452 ZMMNFORVBAFOCR-BXKDBHETSA-N 330.417 1.451 30 40 EDEB N#Cc1ccc(NCCS(=O)(=O)N2CCOCC2)cc1Cl 72275581 IIQXIJRDLQHRPX-UHFFFAOYSA-N 329.809 1.286 30 40 EDEB NC(=O)[C@@H]1CC(/C(O)=N/c2nncs2)=NN1c1ccc(F)cc1 30604510 FODPRQXEAWUZPT-JTQLQIEISA-N 334.336 1.385 30 40 EDEB COC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@@H]1c1ccc(C#N)cc1 125255 XWFRNJAMHXYKHP-CYBMUJFWSA-N 328.324 1.462 30 40 EDEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)c(OC)c1 12348948 PUYLPTPWLOYWKT-OAHLLOKOSA-N 327.344 1.712 30 40 EDEB C[C@H](CNC(=O)c1ccc(C#N)cc1)NC(=O)c1ccc(C#N)cc1 3287773 BQIUXADUQXNDMY-CYBMUJFWSA-N 332.363 1.978 30 40 EDEB C[C@H]1CC(=O)C2=C(C1)[C@H]1O[C@@H]1[C@@]1(O)[C@@H](O)c3c(O)cccc3C(=O)[C@H]21 100061017 KALVKBCVJGXOKE-XCDVKBNJSA-N 342.347 1.046 30 40 EDEB biogenic,in-vitro C[C@H](OCC(F)(F)F)C(=O)N1CCN(c2ccc(C#N)cn2)CC1 65476119 BHGDLPVMMVQGRT-NSHDSACASA-N 342.321 1.569 30 40 EDEB COC(=O)CN(C)C(=O)c1ccc(COc2ccccc2C#N)o1 69666795 GSIZYVAICBPVMB-UHFFFAOYSA-N 328.324 1.975 30 40 EDEB C=CCSCCNC(=O)N1CCn2c(nnc2C(F)(F)F)C1 95960817 BSTVLSLEUPHXSU-UHFFFAOYSA-N 335.355 1.741 30 40 EDEB N#Cc1cccc(S(=O)(=O)NC[C@H](O)c2c(F)cccc2F)c1 95972891 RMUFCXUHYVRAFA-AWEZNQCLSA-N 338.335 1.848 30 40 EDEB N#CCNC(=O)[C@H](c1cc(Br)cs1)N1CCOCC1 521299197 VWLJHFAUVKTGFG-NSHDSACASA-N 344.234 1.524 30 40 EDEB C=CCCC(=O)[C@H]1CCCN1S(=O)(=O)c1c(C)nn(C)c1C 585114587 KMJOAMPYSKZERF-CYBMUJFWSA-N 325.434 1.725 30 40 EDEB Cc1nnc2ccc(N3C[C@@H]4CN(c5ncccc5C#N)C[C@H]4C3)nn12 2086865384 RUIZHTHKVLCXSO-HUUCEWRRSA-N 346.398 1.272 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1csc(-c2ccc3c(c2)OCCO3)n1 101027653 WLLDXBFGHNZVMV-SNVBAGLBSA-N 343.364 1.650 30 40 EDEB N/C(=N/Cc1cccc(C(=O)NCc2ccco2)c1)N1CCOCC1 72272476 NXJCPAZAZRNASI-UHFFFAOYSA-N 342.399 1.357 30 40 EDEB Cn1c(NCCNc2cccc3ccccc23)c(C#N)c(=O)n(C)c1=O 12564344 CPSKLPQKAABLOW-UHFFFAOYSA-N 349.394 1.633 30 40 EDEB Cc1noc(C)c1CC(=O)N1CCN(c2cc(C#N)ccn2)CC1 44906647 FWTBXJHCDMBXRJ-UHFFFAOYSA-N 325.372 1.449 30 40 EDEB C#CCN(C(=O)c1ccc(OCC(N)=O)c(OC)c1)C1CCCCC1 65539398 CVJNQLXHEVQOMT-UHFFFAOYSA-N 344.411 1.967 30 40 EDEB CCN1CCc2ncnc(N3CCN(c4ccc(C#N)cn4)CC3)c2C1 65513714 UODKHCJUDMLEGS-UHFFFAOYSA-N 349.442 1.448 30 40 EDEB CN1C(=O)C(=CNc2sc3c(c2C#N)CCC3)C(=O)N(C)C1=O 6600603 XNRBQUNIETXZGX-UHFFFAOYSA-N 330.369 1.455 30 40 EDEB CC1CCC(N2C[C@@H](C(=O)N[C@]3(C#N)CCSC3)CC2=O)CC1 66834057 DNOYWIANHHCCCL-VSUJBEPISA-N 335.473 1.929 30 40 EDEB CCNC(=O)C1(NC(=O)CNc2ccc(C#N)cc2)CCCCC1 69415415 QDRXSXZEHADOQR-UHFFFAOYSA-N 328.416 1.925 30 40 EDEB C=C(C)CN1CCC(NC(=O)NCCN2CCCCCC2=O)CC1 69584473 KCLWJEFNFDINDZ-UHFFFAOYSA-N 336.480 1.729 30 40 EDEB Cc1ccc(Cc2c(N)cc(C#N)n2CC(=O)N2CCOCC2)cc1 225859379 QNTMGDMEYQLBPZ-UHFFFAOYSA-N 338.411 1.700 30 40 EDEB C=CCn1c2c(ccc1=O)C[C@@H](NC(=O)c1ccncc1F)CC2 96189710 NYAQKQVGGWEQTD-ZDUSSCGKSA-N 327.359 1.856 30 40 EDEB CCn1nc(C)c(S(=O)(=O)Nc2ccc(F)c(C#N)c2N)c1C 585136899 YEAGQINHBACAEQ-UHFFFAOYSA-N 337.380 1.914 30 40 EDEB N#C[C@@]1(c2ccccn2)CCCN(C(=O)c2cc([N+](=O)[O-])n[nH]2)C1 585113293 AIVLDIRTLNBWHM-HNNXBMFYSA-N 326.316 1.410 30 40 EDEB CO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)COc2ccccc2C#N)C1 591682323 CRMSYYIMSSLJPF-KGLIPLIRSA-N 326.356 1.649 30 40 EDEB C#CCn1nc2n(c1=O)C(=O)N(c1ccc(Br)cc1)C2 1547200931 BUCJFVHRWIVCDS-UHFFFAOYSA-N 333.145 1.429 30 40 EDEB Cc1nnc(N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)n1N 5423628 XLZDLXTZFGCLKX-CAOOACKPSA-N 326.316 1.705 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1 371685 UQTCWPGVXAPEKX-MRXNPFEDSA-N 348.374 1.442 30 40 EDEB N#Cc1ccc(C(=O)N2CC(c3nc(-c4ncccn4)no3)C2)cc1 49482836 SKXRMYOVKSWTNF-UHFFFAOYSA-N 332.323 1.638 30 40 EDEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/C)N(C)C2=O)cc1 100865804 BGMICMGWEQVPSU-QIVXWBPLSA-N 349.412 1.752 30 40 EDEB N#CCc1ccc(OCCN2C(=O)NC3(CCOCC3)C2=O)cc1 78986483 DEAUHCVPAVYEBQ-UHFFFAOYSA-N 329.356 1.232 30 40 EDEB CCN(C[C@H](C)C#N)S(=O)(=O)c1cc2c(cc1F)NC(=O)CC2 57023548 XTMKWPDGKQSBEG-SNVBAGLBSA-N 339.392 1.881 30 40 EDEB CC[C@]1(C)NC(=O)N(CCCNc2ccc(C#N)cc2[N+](=O)[O-])C1=O 95395777 NFBCKYCMQKEODT-INIZCTEOSA-N 345.359 1.989 30 40 EDEB CCCCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 116816282 WXUWOACRYZHYQL-CWVYHPPDSA-N 336.494 1.660 30 40 EDEB C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(F)cc2)n(C)c1=O 4386349 KIVWCMNPAORZRG-UHFFFAOYSA-N 341.346 1.374 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1 14240003 UJMIBAHBNLDRFK-UHFFFAOYSA-N 331.397 1.658 30 40 EDEB C[C@H]1CCCN(/C(N)=N/CCN(C)S(=O)(=O)c2cccs2)C1 97020220 OXJIGSDCWLLJOL-LBPRGKRZSA-N 344.506 1.415 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)CC 218079782 CWEFJLVIPPLUMO-IJEWVQPXSA-N 337.397 1.669 30 40 EDEB CS(=O)(=O)N1CCN(C(O)=Nc2cnc3c(c2)CCCC3)CC1 329479100 VCFZYCOEBQEUSX-UHFFFAOYSA-N 338.433 1.083 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN[C@H](C)C2CCOCC2)CC1 97230690 OJOMMXGPQQEJAP-WBVHZDCISA-N 336.480 1.083 30 40 EDEB N#Cc1ccc(NCC(=O)N2CCN(CCc3ccncc3)CC2)cc1 585129138 YXTFXAFQNHHTCQ-UHFFFAOYSA-N 349.438 1.752 30 40 EDEB C=CCOc1ccc(C(=O)N2CCOCC2)nc1Br 19872954 KYWDVMLYCCEGHP-UHFFFAOYSA-N 327.178 1.881 30 40 EDEB CCc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCNCCO)cc1 19972738 OLEREBSNYDHQJC-INIZCTEOSA-N 332.400 1.115 30 40 EDEB CN1C(=O)/C(=N/NC2=NS(=O)(=O)c3ccccc32)c2ccccc21 100078800 JFJQIOOQZFLVCT-SAPNQHFASA-N 340.364 1.106 30 40 EDEB COC(=O)C(=O)[C@]1(c2ccccc2)C(=O)C(c2ccccc2)=C[C@H]1O 1591675 KXQBOFWQKVZTIJ-UZLBHIALSA-N 336.343 1.694 30 40 EDEB N#Cc1ccc(CN2CCN(C(=O)NCCn3ccnc3)CC2)cc1 43311972 SFQDURONAMBTRZ-UHFFFAOYSA-N 338.415 1.282 30 40 EDEB C=CCN(CC=C)[C@H](CNc1nc2c(cnn2C)c(=O)[nH]1)C(C)C 57841323 XROXBFODIORFKR-CQSZACIVSA-N 330.436 1.767 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)CC(=O)NC(C)(C)C 12932426 NNYRJLJKSFGECI-UHFFFAOYSA-N 346.431 1.169 30 40 EDEB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccccc1C#N)C2=O 4515408 UMOPIIBQSJYPKF-SGTLLEGYSA-N 340.383 1.997 30 40 EDEB C[C@@H]1CCCN(/C(N)=N/CCN(C)S(=O)(=O)c2cccs2)C1 97020219 OXJIGSDCWLLJOL-GFCCVEGCSA-N 344.506 1.415 30 40 EDEB COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(C)[C@@H]2SC)cc1 62716203 UWMZJXDLZXGDKY-MRXNPFEDSA-N 335.381 1.810 30 40 EDEB COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(N)C#N)cc1 218092892 XAPSJRRTJPGKAC-BRWVUGGUSA-N 328.393 1.856 30 40 EDEB C=CCc1ccccc1OC[C@@H](O)CN1C(=O)[C@@H]2CCCN2C1=O 44891903 YZDFTIVKHZCMHO-GJZGRUSLSA-N 330.384 1.581 30 40 EDEB Cc1csc(C(=O)NCC#CCOc2ccccc2C(N)=O)c1 90743876 GXKRCKCIAAHVJI-UHFFFAOYSA-N 328.393 1.968 30 40 EDEB CC/N=C1/O[C@]2(CN(Cc3nccn3C)CC[C@@H]2O)CN1CC(C)C 257337999 YVJOILVOZLYKGJ-SASZOBLLSA-N 349.479 1.090 30 40 EDEB C=CCN1CCC(NC(=O)N2CCN(c3ccccn3)CC2)CC1 264373822 RRTZOPMPSOHHSQ-UHFFFAOYSA-N 329.448 1.564 30 40 EDEB N#Cc1cc([N+](=O)[O-])cnc1NCc1ccnc(N2CCOCC2)c1 73771929 CMQOVOBRNSWSGS-UHFFFAOYSA-N 340.343 1.705 30 40 EDEB Cc1ccccc1-c1noc(=O)n1CC(=O)N[C@@](C)(C#N)C(C)C 58280340 IZYRHAIWPZURAQ-KRWDZBQOSA-N 328.372 1.866 30 40 EDEB C=CCNC(=O)C(NC(=O)OCCCC)NC(=O)OCCCC 5463003 ITSLOZMIDQQFCD-UHFFFAOYSA-N 329.397 1.667 30 40 EDEB C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](Sc2ccccc2)[C@H]1O 12483421 CWGWHSXCPHZSAP-UXXRCYHCSA-N 336.413 1.117 30 40 EDEB biogenic,in-vitro C=C(C)CNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19690551 IDNROANEMUBUPC-UHFFFAOYSA-N 333.457 1.984 30 40 EDEB CN(C)C(=O)C[C@@]1(O)CCCN(Cc2cn3ccccc3c2C#N)C1 591646986 PGYMAJAKDUXUNR-IBGZPJMESA-N 340.427 1.616 30 40 EDEB COc1cccc([C@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c1OC 100205218 VHBNTTLDFXCBBD-CWRNSKLLSA-N 342.355 1.138 30 40 EDEB C#CCN(Cc1nc(CS(C)(=O)=O)no1)[C@@H]1CCc2ccccc21 72577978 MDNFBGHQBRWEKJ-OAHLLOKOSA-N 345.424 1.737 30 40 EDEB Cc1noc(CCCC(=O)N2CCN(c3cc(C#N)ccn3)CC2)n1 44967088 FZALXXDXHSJGAG-UHFFFAOYSA-N 340.387 1.316 30 40 EDEB N#Cc1ccc(CN2CCCN(C[C@@H](O)Cn3cccn3)CC2)cc1 48230349 AEYBOZZERKOZMQ-LJQANCHMSA-N 339.443 1.324 30 40 EDEB C=CCN(CCc1ccccc1)CC(=O)N[C@H]1CCS(=O)(=O)C1 58307367 QHDLZVSCENEBGZ-INIZCTEOSA-N 336.457 1.020 30 40 EDEB CC[C@@H]1CN(CC(=O)Nc2sccc2C#N)CCN1C[C@@H](C)O 84736452 DIIWSCVLPLYXAJ-TZMCWYRMSA-N 336.461 1.335 30 40 EDEB Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)s1 14158982 LTPYUXJOCXPTNC-UHFFFAOYSA-N 348.453 1.834 30 40 EDEB N#Cc1c2n(c(=O)n(CCOc3ccccc3)c1=O)CCCCC2 8316332 DLYFSHSXATZTSN-UHFFFAOYSA-N 325.368 1.687 30 40 EDEB N#Cc1cnc(NCCS(=O)(=O)N2CCSCC2)c(Cl)c1 69972685 PCKMYUVNSXPEAO-UHFFFAOYSA-N 346.865 1.397 30 40 EDEB C=CCN(CCO)S(=O)(=O)c1cc(F)ccc1Br 89893957 QTHUSUGFYHHHBO-UHFFFAOYSA-N 338.198 1.757 30 40 EDEB Cc1noc([C@@H]2CCN(/C(O)=N/[C@@H]3CCN(c4ccccn4)C3)C2)n1 329046245 JMPFDJWHHRCDDA-ZIAGYGMSSA-N 342.403 1.755 30 40 EDEB CN1CCN(c2nc3nccc(-c4ccc(C#N)cc4)c3c(=O)[nH]2)CC1 40373034 KANWFSGZZMVSPK-UHFFFAOYSA-N 346.394 1.609 30 40 EDEB N#Cc1cccc(C(=O)N2CCN(C[C@H](O)c3ccco3)CC2)c1 85436709 AAZVBFAIPUIYIV-INIZCTEOSA-N 325.368 1.643 30 40 EDEB C[C@H]1[C@@H](C)[S@@](=O)CCN1S(=O)(=O)c1cccc(F)c1C#N 96428119 BBODFNKQTFOSCM-DCLVOVMVSA-N 330.406 1.227 30 40 EDEB C=CCNC(=O)NC(=O)COC(=O)c1cc(OC)c(C)c(OC)c1 3523124 CGNXLZPKCKYJFI-UHFFFAOYSA-N 336.344 1.181 30 40 EDEB COCCCN1C(=O)CS/C1=N/S(=O)(=O)c1ccccc1 12604660 KPSDFOOOASWWIW-BUHFOSPRSA-N 328.415 1.343 30 40 EDEB COc1ccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)c(OC)c1OC 22239256 HXNLQYRNVAVJNR-ZKKXHLJNSA-N 346.335 1.941 30 40 EDEB C#Cc1cccc(NC(=O)CN(C)S(=O)(=O)N2CCC[C@@H](C)C2)c1 56115251 AIZMYARQQWOGOA-CQSZACIVSA-N 349.456 1.515 30 40 EDEB C[C@H](O)[C@H](O)[C@H](O)C(/C=N\Nc1ccccc1)=N\Nc1ccccc1 104256856 LUUVKBNRGZNGPZ-GPISXHSYSA-N 342.399 1.655 30 40 EDEB N#Cc1ccccc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccccc1 100507712 HTVACVYSXXKKQU-RCCKNPSSSA-N 348.391 1.816 30 40 EDEB CN(C)c1ccc(CNC(=O)CN(C)c2ccc(C#N)cn2)cc1F 58974570 SFNYRLOSJSVQCL-UHFFFAOYSA-N 341.390 1.911 30 40 EDEB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(C#N)c1)C2=O 3595872 DRSIQMGRHCIKMG-SGTLLEGYSA-N 340.383 1.997 30 40 EDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 6659947 JMKLQBRZYXNQTQ-XTJHUYNNSA-N 335.410 1.202 30 40 EDEB CN(C[C@H](c1cccs1)N1CCOCC1)c1nccnc1C#N 72276388 IBCWWHHSYSYNFB-CQSZACIVSA-N 329.429 1.919 30 40 EDEB Cn1c(=O)c2c(ncn2CCSc2ccccc2C#N)n(C)c1=O 76083567 JOVTXUXGSFHBAC-UHFFFAOYSA-N 341.396 1.098 30 40 EDEB C[C@H](Nc1ccc(CN2CCCC2=O)cc1)C(=O)N(C)CCC#N 79029622 MSQSXYWOCLLXKS-AWEZNQCLSA-N 328.416 1.981 30 40 EDEB N#C[C@H](C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1)c1ccc(F)cn1 80419618 SNNGEFRSRIFBJM-SCZZXKLOSA-N 329.253 1.808 30 40 EDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]1(C#N)C(=O)O 242463786 DLJNQJANXXECAL-FOGDFJRCSA-N 344.186 1.554 30 40 EDEB CC(C)(C)[C@H](C#N)OC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1 96013285 PEYPZOYMVYHYLQ-KBPBESRZSA-N 328.372 1.588 30 40 EDEB CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NCCC(C)C 5922293 SRVFFFJZQVENJC-RDBSUJKOSA-N 342.436 1.010 30 40 EDEB N#Cc1c(CCCNC(=O)c2cc[nH]n2)nn(-c2ccccc2)c1N 52463899 CHSJSYIOLNIORW-UHFFFAOYSA-N 335.371 1.412 30 40 EDEB N#CCCn1ccc(Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 78291090 IZNDZGLPEULQTO-UHFFFAOYSA-N 346.354 1.963 30 40 EDEB N#CCCNC(=O)CSc1nnc(NCC(F)(F)F)s1 58185054 MLGKAYBOFNRZRR-UHFFFAOYSA-N 325.341 1.634 30 40 EDEB CS(=O)(=O)NC1CCN(C(=O)CCc2ccc(C#N)cc2)CC1 10666733 OLSPITBFPFGVAK-UHFFFAOYSA-N 335.429 1.031 30 40 EDEB N#Cc1cccnc1NCCNC(=O)Nc1ccc(-c2nc[nH]n2)cc1 71912136 BNNINXUMEZQTST-UHFFFAOYSA-N 348.370 1.972 30 40 EDEB CCS(=O)(=O)NC1CCN(c2nc3ccccn3c2C#N)CC1 97082385 XFMXVUWVYKZKLA-UHFFFAOYSA-N 333.417 1.114 30 40 EDEB Fc1cnc(NN=Cc2ccc3c(c2)OCO3)nc1N1CCOCC1 408729544 GOZKBPAAKDSZHE-UHFFFAOYSA-N 345.334 1.627 30 40 EDEB O=S(=O)(NCC#CCN1CCc2ccccc2C1)c1cccnc1 85470596 NHLNSVSTAGCKHP-UHFFFAOYSA-N 341.436 1.422 30 40 EDEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC[C@@H](O)c1ccoc1 90613264 ZXWRNPIFTVBVIY-CQSZACIVSA-N 347.758 1.983 30 40 EDEB CCCCS[C@@H](CCOS(C)(=O)=O)COS(C)(=O)=O 1722391 YXQCVIRZAOXEDX-JTQLQIEISA-N 334.481 1.231 30 40 EDEB COCCCN(CCC#N)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 2023719 SDWDIRBPZIQZTO-UHFFFAOYSA-N 327.362 1.536 30 40 EDEB C=CCNC(=O)CN1CCC(NC(=O)c2ccc(OC)cc2)CC1 4908797 LPFCDELKGBOBAA-UHFFFAOYSA-N 331.416 1.192 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)c3cccc(C(N)=O)c3)CC2)c1 44696237 AVSBHIXPUOEXHP-UHFFFAOYSA-N 335.367 1.015 30 40 EDEB Cc1cc(C)n2c(CNS(=O)(=O)c3cccc(C#N)c3)nnc2n1 12783334 CDOHSJFPIFIKGN-UHFFFAOYSA-N 342.384 1.091 30 40 EDEB Cc1csc(N2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)n1 65611417 VUVZMEVUTUOEJZ-INIZCTEOSA-N 333.461 1.382 30 40 EDEB CN(Cc1ccccc1)C(=O)NCCC(=O)N[C@]1(C#N)CCSC1 67137058 QIRDUIVFUPAVGZ-KRWDZBQOSA-N 346.456 1.734 30 40 EDEB CC/N=C(/NCCc1cnn(C)c1)N[C@H]1CCN(C2CCCC2)C1 97013167 RZZHYLCVAJVSNO-INIZCTEOSA-N 332.496 1.535 30 40 EDEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(C)C[C@@H]1C 89522489 BGWYSGMXSHOTRI-LBPRGKRZSA-N 340.431 1.313 30 40 EDEB C=CCN(C(=O)Cc1ccccc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1 44979928 WPBCDMCQJHEMJR-CYBMUJFWSA-N 338.385 1.339 30 40 EDEB CN(C)c1cncc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)n1 225402403 YXMVCUXUKGGNOM-HNNXBMFYSA-N 337.383 1.708 30 40 EDEB N#Cc1cccc(N[C@H]2CO[C@]3(CCN(C(=O)N4CCCC4)C3)C2)n1 96072930 YZBJVGWCIMSNAF-CRAIPNDOSA-N 341.415 1.814 30 40 EDEB C=CCN1CCN(S(=O)(=O)c2cn(C)cn2)Cc2ccc(C)nc21 96199060 MYVZPFRXPQRJHS-UHFFFAOYSA-N 347.444 1.320 30 40 EDEB O=S1(=O)N=C(NC/C(O)=N/CCc2ccccn2)c2ccccc21 32657035 SIQJXMNQZIINIH-UHFFFAOYSA-N 344.396 1.319 30 40 EDEB N#Cc1cccnc1NCCNC(=O)NCCSC(F)(F)F 58167320 SFSKNMVLCFVAKJ-UHFFFAOYSA-N 333.339 1.917 30 40 EDEB Cc1nc(CN(C)[C@H]2CCN(CCOc3ccccc3C#N)C2)no1 78891111 LZBWYDUMIZAAMD-INIZCTEOSA-N 341.415 1.835 30 40 EDEB CCOc1cc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)O)S2)ccc1O 13547905 DKIAGNNSQIXWKJ-LYGDGENHSA-N 337.357 1.187 30 40 EDEB C=CCNC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1OC 16187764 LTVDMDFXOOIWGU-UHFFFAOYSA-N 332.809 1.271 30 40 EDEB C/C(=N\NC(=S)N1CCN(c2ccccc2)CC1)c1cnccn1 5486386 NLHHTHDBDHXAHD-XSFVSMFZSA-N 340.456 1.897 30 40 EDEB N#Cc1ccnc(N2CCO[C@@H](C(=O)N3CCC(F)(F)CC3)C2)c1 2086882961 GGIJNEVRJPBAAD-CYBMUJFWSA-N 336.342 1.416 30 40 EDEB CC[C@@H](C)N(C(=O)Cn1c(=O)c(C#N)cn(CC)c1=O)[C@H](C)CC 21593248 ADKLCFGFJDDETO-CHWSQXEVSA-N 334.420 1.327 30 40 EDEB NC(=S)N/N=C1\C(=O)N(CCOc2ccccc2)c2ccccc21 102433992 PQTRHPOHEIPHPE-CYVLTUHYSA-N 340.408 1.650 30 40 EDEB C#CCCN1CCN(C(=O)c2cnn(-c3ccccn3)c2CC)CC1 58245208 WSYIIUQRQVHPND-UHFFFAOYSA-N 337.427 1.611 30 40 EDEB N#C[C@H](C(=O)c1cccc(NC(N)=O)c1)c1nnc2n1CCCCC2 64101980 DPILWTKGGJQJOE-CYBMUJFWSA-N 338.371 1.985 30 40 EDEB N#Cc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 6648113 NAPBRTVJYZITNZ-UHFFFAOYSA-N 341.348 1.341 30 40 EDEB Cc1nc(C)n(C[C@@H]2CN(Cc3cc(C#N)ccc3F)CCO2)n1 72253471 JRBJRLBLUYJAKK-INIZCTEOSA-N 329.379 1.807 30 40 EDEB C#CCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccccc1 97134131 BZPGLTCHYSAHKT-XIRDDKMYSA-N 346.452 1.758 30 40 EDEB CC(=O)N[C@@H]1CC[C@H](C(F)(F)F)N(C(=O)c2ccc(C#N)cn2)C1 565613430 PDZUVIVNVZYJRM-DGCLKSJQSA-N 340.305 1.625 30 40 EDEB C=C(C)CN(CC)C(=O)CSc1nnnn1CCc1ccccn1 65516528 LUKSBGGYCMKHDE-UHFFFAOYSA-N 346.460 1.828 30 40 EDEB COC(=O)CS[C@@H]1CCN(C(=O)CCc2ccc(C#N)cc2)C1 217561850 JCNZOADFKALTSN-OAHLLOKOSA-N 332.425 1.998 30 40 EDEB C[C@@H](C(=O)NC1CC1)N1CCN(c2ccc(C#N)c([N+](=O)[O-])c2)CC1 83966569 XYUUOWFWUAVGQU-LBPRGKRZSA-N 343.387 1.256 30 40 EDEB N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N[C@@H]1CCS(=O)(=O)C1 27562447 TYSGOJZPRBSKRC-SNVBAGLBSA-N 348.340 1.720 30 40 EDEB N#CCc1ccc(OCC(=O)N2CCC[C@@H](n3cncn3)C2)cc1 72234974 NSMUSOCVALNBDG-OAHLLOKOSA-N 325.372 1.587 30 40 EDEB CC(=O)N1CCC[C@H]1C(=O)N1CCCN(c2ccc(C#N)cc2)CC1 47138326 VNQZIBUPTYIKDR-SFHVURJKSA-N 340.427 1.608 30 40 EDEB COc1cc(C#N)ccc1OCC(=O)N[C@H](C)C(=O)NC1CCCC1 65893337 JKDCHMDQHPOCIB-GFCCVEGCSA-N 345.399 1.509 30 40 EDEB C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCC 409071527 GTCVOTFLGQPFFD-UHFFFAOYSA-N 330.340 1.572 30 40 EDEB CC(=O)NCCNC(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2F)C1 69151688 CIRPXMTVFWNLKX-CQSZACIVSA-N 347.394 1.101 30 40 EDEB COc1ccc(CN(CCC#N)CCN2CCOCC2)c(OC)c1 95430313 VWJVQORGCBCQRD-UHFFFAOYSA-N 333.432 1.752 30 40 EDEB CCOC(=O)C(C)(C)N(C)C(=O)COc1ccc(C#N)cc1OC 69743669 DKEHLIJVFQVMIP-UHFFFAOYSA-N 334.372 1.746 30 40 EDEB N#Cc1ccc(CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)nc1 582642567 ICHMWJNREGKWPS-SFHVURJKSA-N 334.335 1.683 30 40 EDEB C=CCOC[C@H]1c2nnn(CC3CC3)c2CCN1Cc1cnn(C)c1 96060590 VOYGSSJYTSRGTI-KRWDZBQOSA-N 342.447 1.724 30 40 EDEB COCCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccc(C#N)cc1 247832786 HZUSANNAGFQNAV-HZPDHXFCSA-N 327.384 1.410 30 40 EDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2 1529454319 XZTPSTLCOMDHLZ-DSCBONRWSA-N 336.347 1.802 30 40 EDEB C=CCNc1nc(C(=O)OCC(=O)N2C[C@@H](C)O[C@H](C)C2)cs1 5040335 XKUVYQPXPZXSBT-GHMZBOCLSA-N 339.417 1.534 30 40 EDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(NC(C)=O)cc3)[C@@]12C#N 100157801 NOCPUCJCHLNQBH-VNQPRFMTSA-N 339.355 1.080 30 40 EDEB O=C(NC1CCCCC1)[C@H]1C(=O)N(C2CCCCC2)C(=O)/C1=N\O 104274427 NRXBGXYRTVTONQ-ISNHLSKGSA-N 335.404 1.583 30 40 EDEB N#C[C@H]1CN(C(=O)[C@@H]2CCN(C3CCCCC3)C2)CCN1C1CC1 108095552 KXMMWNMCZOYQOB-QAPCUYQASA-N 330.476 1.840 30 40 EDEB COC(=O)c1cccc(S(=O)(=O)/N=C(\O)c2c(C)noc2C)c1 58188909 RCEWESSIIGFLDR-UHFFFAOYSA-N 338.341 1.772 30 40 EDEB Cc1ccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101305730 XBZACGMGGVAALV-BREGNPSQSA-N 349.437 1.510 30 40 EDEB N#C[C@@H](NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)[C@@H]1CCOC1 58313001 MFVLQKDPMJVXJT-IUODEOHRSA-N 332.360 1.832 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 101300654 KQELMFSUKFZQQF-JMTOIOOESA-N 328.390 1.447 30 40 EDEB C[C@@H](NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1)[C@@H]1CCCO1 66240431 CKSXFICTNQIZLB-ABAIWWIYSA-N 325.372 1.623 30 40 EDEB N#CCc1ccc(NC(=O)C(=O)N[C@H]2CCN(C3CCCC3)C2)cc1 71883817 PABFUMWFHOUGPH-INIZCTEOSA-N 340.427 1.824 30 40 EDEB N#Cc1ccc(CNC(=O)c2ccc(CNC(N)=O)cc2)c(F)c1 69811315 NSXHMJOJXGCFKD-UHFFFAOYSA-N 326.331 1.796 30 40 EDEB N#CCCn1cc(CN2CCO[C@H](C(N)=O)C2)c(-c2ccccc2)n1 92734932 MFKSCOLOARIZOK-INIZCTEOSA-N 339.399 1.150 30 40 EDEB COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-] 409407130 LAHSEEFJXBVTAH-TXFQPVFDSA-N 341.323 1.744 30 40 EDEB CN1CCN(N2CN(CCS)Cn3c2nc2ccccc23)CC1 20637217 KMZITIRSSPMTPG-UHFFFAOYSA-N 332.477 1.166 30 40 EDEB N#Cc1ncc(N2CC3(C[C@@H](OCC4CCOCC4)CS3)C2)cn1 247704991 CXWQQEDOMRJGRE-OAHLLOKOSA-N 346.456 1.856 30 40 EDEB CC12CN3CCN(CC(C3)/C1=N/N=C/c1ccc([N+](=O)[O-])cc1)C2 27973 WVARGKQGAAZKIK-BELIZPCPSA-N 327.388 1.637 30 40 EDEB N#Cc1cccnc1N1CCN(c2nc(O)cc(C(F)F)n2)CC1 1888868607 PQLHFJASQRURNU-UHFFFAOYSA-N 332.314 1.713 30 40 EDEB CC(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCCCCC1 40051249 BZSFMFFULMKITG-OAHLLOKOSA-N 347.463 1.268 30 40 EDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(C)=O)N1c3ccc(C)cc3C=C[C@H]21 101494828 MRCAHFUVKMSZEB-BRSBDYLESA-N 336.391 1.955 30 40 EDEB CCCNC(=O)NC(=O)CN1CCN(c2ccc(C#N)cc2F)CC1 58341401 VBFJPMNUGXGBFD-UHFFFAOYSA-N 347.394 1.055 30 40 EDEB CCc1nc(CN2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)no1 70036760 SFWXJTCUFWIGIM-UHFFFAOYSA-N 342.359 1.734 30 40 EDEB CN(CC(=O)N1CCN(c2nccs2)CC1)c1ccc(C#N)cn1 71826994 IHOIVWZCIAFURT-UHFFFAOYSA-N 342.428 1.195 30 40 EDEB COCCN/C(=N/C1CC1)NC[C@H](c1cccc(OC)c1)N(C)C 71804056 VBSFRQWWOZNNRF-QGZVFWFLSA-N 334.464 1.642 30 40 EDEB CCc1nc(CN2CCC[C@H](N(C)c3ncccc3C#N)C2)no1 71882267 SAGUIDNVCURAKR-AWEZNQCLSA-N 326.404 1.999 30 40 EDEB C=CCN(CCC(=O)NC(=O)NC)[C@@H]1CCN(Cc2ccccc2)C1 72275080 DYIUWYFTCGTHCK-QGZVFWFLSA-N 344.459 1.595 30 40 EDEB O=C(C#Cc1ccccc1)NCCC(=O)N1CCOc2ccccc2C1 96446788 BSEQOTRBCGNKRE-UHFFFAOYSA-N 348.402 1.966 30 40 EDEB COCCNS(=O)(=O)c1ccc(C#N)cc1N1CCSCC1 1615050945 NXBKKADWMYGTRV-UHFFFAOYSA-N 341.458 1.036 30 40 EDEB Cc1cc(C)n2nc(C(=O)OCCOc3ccc(C#N)cc3)nc2n1 12791021 GHQIYOSNHAVLEX-UHFFFAOYSA-N 337.339 1.849 30 40 EDEB COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)/C=C/c1ccccc1 16941546 BFNJMOVJGVEBTG-CMDGGOBGSA-N 341.323 1.528 30 40 EDEB Cc1cnn(-c2cccc(N3CCN(c4nccc(C#N)n4)CC3)n2)c1 2298053037 DFMUTMWOINEHQW-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB C#CCOC[C@H]1CCCN(S(=O)(=O)c2cc(F)ccc2OC)C1 49031842 PMQSQAQMPKVMEZ-ZDUSSCGKSA-N 341.404 1.885 30 40 EDEB N#Cc1ccc(OC[C@@H](O)CN2CCN(C[C@@H]3CCCO3)CC2)cc1 32768644 HSVDDROCRFSAOM-HKUYNNGSSA-N 345.443 1.095 30 40 EDEB C#CCNC(=O)[C@@H]1CC(=O)N(c2ccc(Br)c(C)c2)C1 32795571 GOMHLARDBWBOIW-LLVKDONJSA-N 335.201 1.860 30 40 EDEB Cc1cc(=O)oc2cc(O[C@H](C)C(=O)ON3C(=O)CCC3=O)ccc12 519079 ACCFSCWDCBLXHB-SNVBAGLBSA-N 345.307 1.476 30 40 EDEB biogenic Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)NCC#Cc1ccccc1 84522559 JHCKHWQGRJWXBF-UHFFFAOYSA-N 346.408 1.620 30 40 EDEB C/N=C(/N[C@@H]1CCN(c2cc(OC)cc(OC)c2)C1)N[C@@H]1C[C@H]1C 83521520 LINGYXGRWUMELL-PBFPGSCMSA-N 332.448 1.856 30 40 EDEB C=CCNC(=O)CN1CCN(C(=O)Nc2cccc(SC)c2)CC1 71810501 OYXMTSGECYDVIN-UHFFFAOYSA-N 348.472 1.860 30 40 EDEB Cc1cc(C)c(CNC(=O)[C@H](C)Oc2cccc(C#N)c2)c(=O)[nH]1 75123610 RTOKDVPGFGGBJF-ZDUSSCGKSA-N 325.368 1.947 30 40 EDEB CCO[C@@H]1C[C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)C12CCCC2 78585033 TZNXMJZUFPELAN-QWHCGFSZSA-N 332.404 1.105 30 40 EDEB C=CCN1C(=O)/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C(=O)NC1=S 224558898 RXMCAYCFLBNHLL-YRNVUSSQSA-N 331.353 1.716 30 40 EDEB N#Cc1cccc(N2CCC[C@@]3(C2)CN(c2ncccn2)CCO3)n1 96226426 QDECGYSXVMDOLB-GOSISDBHSA-N 336.399 1.619 30 40 EDEB C=C(C)CN1CCC(NC(=O)NCC[S@@](=O)C(C)(C)C)CC1 96408884 QTOJPTOFSRLXDA-QFIPXVFZSA-N 329.510 1.873 30 40 EDEB CC1(C)[C@H]2C[C@H](OS(C)(=O)=O)[C@@]1(C)C[C@H]2OS(C)(=O)=O 245204281 MNGOQUWYJVFNKE-MIZYBKAJSA-N 326.436 1.132 30 40 EDEB CCn1cc(O[C@@H]2CN(c3ncc(Cl)c(C)c3C#N)C[C@H]2O)cn1 599112902 GTNHDMCCXZDXCJ-HUUCEWRRSA-N 347.806 1.760 30 40 EDEB Cn1cc(-c2cncc(N3CCN(c4cccnc4C#N)CC3)n2)cn1 2298071716 KLEACILYCCVQCF-UHFFFAOYSA-N 346.398 1.470 30 40 EDEB CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(C#N)c(Cl)c1 40493593 LBHNMURRFAVQRX-CYBMUJFWSA-N 341.820 1.964 30 40 EDEB C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(C(=O)C2CC2)CC1 24593288 RCKQLFBZDKVNLE-CYBMUJFWSA-N 326.400 1.439 30 40 EDEB CC(C)[C@@H](C(=O)N1CCN(c2cccc(F)c2C#N)CC1)N(C)C 106431211 CBVNVTQBNGHTCM-KRWDZBQOSA-N 332.423 1.932 30 40 EDEB O=c1nc(N/N=C/c2ccccc2I)cn[nH]1 3946746 DGUZALTYNWWTIF-LFYBBSHMSA-N 341.112 1.216 30 40 EDEB C=CCNC(=O)CN1CCN(c2ccc(C(=O)OC)cc2)C[C@@H]1C 65605250 ZLVOSFUAWKYFQA-AWEZNQCLSA-N 331.416 1.286 30 40 EDEB N#CCCCSc1nnc(N2CCOCC2)n1C[C@H]1CCCO1 69537522 DFAWBHNDFTYJPT-CYBMUJFWSA-N 337.449 1.690 30 40 EDEB N#CCCn1ncc2c(NCc3ccc(-n4cccn4)nc3)ncnc21 97199727 MWGNUYBTLMSYPS-UHFFFAOYSA-N 345.370 1.933 30 40 EDEB COCCn1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cn1 75117640 GEMOXYQMSONGKV-UHFFFAOYSA-N 343.387 1.278 30 40 EDEB C#CCCN1CCN(C(=O)c2sc(-c3cnn(C)c3)nc2C)CC1 79361707 QONPNMALTXOUIR-UHFFFAOYSA-N 343.456 1.633 30 40 EDEB N#Cc1ccc(S(=O)(=O)N(CC(=O)O)CC2CC2)cc1Cl 126040733 SOHHQNJJBPEDOK-UHFFFAOYSA-N 328.777 1.697 30 40 EDEB N#Cc1cc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)nc2ccccc12 96412838 MMLAOXZMWPUCEM-KRWDZBQOSA-N 336.395 1.934 30 40 EDEB N#Cc1cccc(N[C@H]2CO[C@]3(CCN(C(=O)c4c[nH]cn4)C3)C2)c1 96218926 DXTMODCAKWJYNM-CRAIPNDOSA-N 337.383 1.767 30 40 EDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cn(C)nc1C(F)F 585108433 JEWPIQQCDMCERF-VXGBXAGGSA-N 338.358 1.749 30 40 EDEB N#Cc1cccnc1NCCNC(=O)CN1CCc2sccc2C1 58859021 UUPCPIMKXCLWDU-UHFFFAOYSA-N 341.440 1.601 30 40 EDEB Cn1ncc(/N=C/c2cccc([N+](=O)[O-])c2)c1C(=O)N1CCOCC1 175958 CLQTYMUMZHDXLG-LICLKQGHSA-N 343.343 1.551 30 40 EDEB CCC[C@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O 100092567 WOGGNUSPRWNNDB-RIVXBTQJSA-N 334.379 1.952 30 40 EDEB C=CCn1nnnc1S[C@H](C)C(=O)Nc1ccc(OC)c(OC)c1 52895874 GNUIARCYOGFCGT-SNVBAGLBSA-N 349.416 1.996 30 40 EDEB Cn1nc2c(cc1=O)CN(CCC(=O)Nc1sccc1C#N)CC2 78931470 MEOSNZLCZRYYLR-UHFFFAOYSA-N 343.412 1.100 30 40 EDEB C=CCNC(=O)C[C@@H]1C(=O)NCCN1Cc1c(F)cccc1Cl 55108421 GRWZIYVVMDBSHH-CQSZACIVSA-N 339.798 1.472 30 40 EDEB C=CCNc1nnc(S[C@H](C)c2nc(N)nc(N(C)C)n2)s1 24915104 SERFCURNXHJWFY-SSDOTTSWSA-N 338.466 1.823 30 40 EDEB C=CCNC(=O)NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1 2618151 VFPBMMFGPWZIHF-VOTSOKGWSA-N 333.300 1.163 30 40 EDEB COc1ccc([C@@H](C#N)N2CCN(c3ccc(C#N)nn3)CC2)cc1 96003731 MPLAHJSKSQHWPS-QGZVFWFLSA-N 334.383 1.744 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCN(CC(F)F)CC2)c(Cl)c1 96001955 HTVUPXOJYVJADS-UHFFFAOYSA-N 349.790 1.783 30 40 EDEB CN(C)S(=O)(=O)c1cc(C(=O)OCC#N)ccc1Br 6435375 ZYEDKFGFOQOKDZ-UHFFFAOYSA-N 347.190 1.380 30 40 EDEB CCN(CC)c1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)O)S2)cc1 5781345 MXNPGIULHHPZIE-VZWMTCDZSA-N 348.428 1.929 30 40 EDEB Cc1nc(C)n(C[C@H]2CN(CCOc3ccc(C#N)cc3)CCO2)n1 72253412 MHHAOCRJTTUYIC-GOSISDBHSA-N 341.415 1.546 30 40 EDEB CC(C)c1nc2n(n1)C[C@@H](NCC(=O)Nc1sccc1C#N)CC2 75603633 VHZUYADSYCRKCO-LBPRGKRZSA-N 344.444 1.878 30 40 EDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc2c(c1)oc(=O)n2C 40116156 SUEGYFCYGQZEOS-UHFFFAOYSA-N 327.362 1.124 30 40 EDEB N#Cc1cc(F)cc(NC(=O)N2CC[C@H](CN3CCOCC3)C2)c1 603074587 KWPHMLHVBZPRFI-CYBMUJFWSA-N 332.379 1.883 30 40 EDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1cnc2ccccn2c1=O 84771189 GTNAKKAWNGFDBW-CQSZACIVSA-N 327.384 1.585 30 40 EDEB CNS(=O)(=O)[C@@H]1CCN(c2ccc(Br)cc2C#N)C1 96501549 SITAZSKNMVMDJO-LLVKDONJSA-N 344.234 1.449 30 40 EDEB C=CCNC(=O)CSc1nc2ccccc2c(=O)n1CCOC 5042570 XJWIBRQXRVYCIC-UHFFFAOYSA-N 333.413 1.437 30 40 EDEB C=CCc1ccc(OC[C@@H](O)CN2C(=O)CN(C)C2=O)c(OC)c1 12733155 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C=CCN(CC=C)S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 59501717 CCGSALZAZQOWHS-UHFFFAOYSA-N 334.397 1.703 30 40 EDEB COC(=O)N[C@H](/C(O)=N/S(=O)(=O)c1ccc(F)cc1)C(C)C 66722852 KYSXUHNZYGTMAY-NSHDSACASA-N 332.353 1.852 30 40 EDEB C[C@H](O)CC(C)(C)CNS(=O)(=O)c1c(F)cc(C#N)cc1F 96492617 QKQQQBUOEJNYSR-VIFPVBQESA-N 332.372 1.912 30 40 EDEB COc1ccccc1N1CC(=O)C(c2nc3ccccc3c(=O)[nH]2)=C1N 8586092 NJALYGUGCOGFLT-UHFFFAOYSA-N 348.362 1.648 30 40 EDEB C#CCOC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1 49031850 PQOQSMAFODBKEO-OAHLLOKOSA-N 335.425 1.940 30 40 EDEB C[C@@H](C(=O)N1CCN(c2ccc(C#N)cc2F)CC1)n1cncn1 194929643 WKJLXLDLZOSQDJ-LBPRGKRZSA-N 328.351 1.199 30 40 EDEB C=C(Cl)CN(C(=O)Cn1ncn(C)c1=O)[C@H]1CCc2ccccc21 97233584 OOJFDWZVFAXELK-HNNXBMFYSA-N 346.818 1.850 30 40 EDEB C[C@@H]1CN([C@H](C/N=C(/N)N2CCOCC2)c2cccs2)CCO1 252479557 BHLRNYRLDRAJMP-ZIAGYGMSSA-N 338.477 1.157 30 40 EDEB C#CCNC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Cl 21903290 IWALVQGAZWHTIR-UHFFFAOYSA-N 328.821 1.734 30 40 EDEB C=CCN(Cc1ccccc1)C(=O)c1cnc2nc(O)[nH]c(=O)c2c1 53475837 XWFNHFATKOFDOZ-UHFFFAOYSA-N 336.351 1.852 30 40 EDEB Cc1cc([C@](C)(O)CNC(=O)CN(C)c2ccc(C#N)cn2)c(C)o1 79023041 FTXSLPMQUDJKTF-GOSISDBHSA-N 342.399 1.623 30 40 EDEB N#Cc1ccc(N2CCN(c3ncc(Br)cn3)CC2)nc1 44975947 NCSJCMLTQNMYKA-UHFFFAOYSA-N 345.204 1.832 30 40 EDEB CNC(=O)c1cccc(CNS(=O)(=O)c2ccc(C#N)cc2)c1 28321702 LNUCTVGUNDYZGX-UHFFFAOYSA-N 329.381 1.396 30 40 EDEB Cc1nnc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)c(C#N)c1C 29444554 PJLJAOHELPHFPT-CQSZACIVSA-N 329.404 1.040 30 40 EDEB N#Cc1ccc(OC[C@H](O)Cn2cnc3cc(F)ccc3c2=O)cc1 14185346 FJHYZMQZMGAPIE-CQSZACIVSA-N 339.326 1.847 30 40 EDEB COC1(OC)[C@H](/C=C/c2ccccc2)[C@](C#N)(C(N)=O)C1(OC)OC 5879601 JEHHRLUBZJFHPL-HOQKPLRVSA-N 346.383 1.303 30 40 EDEB CC(C)c1nc([C@@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)cs1 71920596 IZOVNHYNEQFSBK-SECBINFHSA-N 333.417 1.709 30 40 EDEB C/N=C(/NCCc1ccc(C)nc1)NC[C@@H]1CN(CC(C)C)CCO1 95964197 XZGGYOHPBZKSOW-GOSISDBHSA-N 347.507 1.454 30 40 EDEB Cn1c(=O)c2c(-c3ccccc3Cl)c(C#N)c(N)nc2n(C)c1=O 33322792 VEAUQVBIAJSVNB-UHFFFAOYSA-N 341.758 1.406 30 40 EDEB N#CCCN(C[C@H]1CCOC1)C(=O)c1cccc(-n2ccnn2)c1 131028902 BLCLSMUYNYCGGW-CQSZACIVSA-N 325.372 1.660 30 40 EDEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(Cc2nccs2)C3)nc1 96109095 JYVICMWWNQBUGV-PBHICJAKSA-N 342.424 1.937 30 40 EDEB CCOC(=O)c1cnn(CCn2cnc3ccccc3c2=O)c1C#N 240626715 HIVFTIZXMUZSOP-UHFFFAOYSA-N 337.339 1.342 30 40 EDEB N#Cc1cccc(C(=O)NCC#CCOc2ccccc2C(N)=O)c1 90743863 LUUYQDJEQOYXBO-UHFFFAOYSA-N 333.347 1.469 30 40 EDEB C=C(C)CN/C(N)=N/C[C@@H](O)COc1cccc(C(F)(F)F)c1 71847257 ITEUWCAPJKUTBL-GFCCVEGCSA-N 331.338 1.926 30 40 EDEB CC(C)OCc1cccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)c1 40555555 WXYXOUQMKUEULX-UHFFFAOYSA-N 342.399 1.493 30 40 EDEB CC(C)(C)c1nnc(CN2CCN(c3cc(C#N)ccn3)CC2)o1 47857915 SZKJWXODSAJCML-UHFFFAOYSA-N 326.404 1.956 30 40 EDEB NC1=C(c2nc3ccccc3s2)C(=O)CN1NC(=O)c1ccco1 3213604 PYHJJOQYRGDXHJ-UHFFFAOYSA-N 340.364 1.746 30 40 EDEB Cc1nc(C#N)c(N2CCN(C(=O)CN(C)c3ccccc3)CC2)o1 29692434 VQDTWMUNCPIAPQ-UHFFFAOYSA-N 339.399 1.640 30 40 EDEB CC(C)C[C@@]1(C)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O 3593978 OZYGNBLCVQSFHE-QGZVFWFLSA-N 328.372 1.853 30 40 EDEB CCN(CC)S(=O)(=O)CCN/C(=N/C)N[C@@H](C)c1ccccc1 81716409 QMMRLSUITJNCPJ-AWEZNQCLSA-N 340.493 1.584 30 40 EDEB N#Cc1cccnc1NCCNC(=O)N[C@@H]1CCN(C2CCCC2)C1 72270186 BMRXLLYBKNVTHI-OAHLLOKOSA-N 342.447 1.681 30 40 EDEB CC/N=C(\NCCN1CCOCC1)NCc1ccccc1COCC 73372540 JTFGZQJILOUBAS-UHFFFAOYSA-N 348.491 1.610 30 40 EDEB CN(C)C(=O)COC[C@@H]1CN(c2ccncc2C#N)CC(C)(C)O1 583616740 KYZMSBKTHAHLOQ-AWEZNQCLSA-N 332.404 1.042 30 40 EDEB C=C(C)C[C@@H](C)C(=O)N1CCS(=O)(=O)C[C@@H]1C(=O)OC(C)(C)C 585087231 LBBZYGFHMBHQMQ-CHWSQXEVSA-N 345.461 1.556 30 40 EDEB COc1ccc(/C=N/C2=NNC(=O)[C@H](CC(=O)O)S2)cc1OC 31930 INEKNYGUZDMOLM-BXRZMRDGSA-N 337.357 1.100 30 40 EDEB C#CCNC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 5008276 OLEKSXSWQMJOAR-AWEZNQCLSA-N 335.429 1.081 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)CN(C)S(=O)(=O)c1cccs1 32859964 MFHIHZKFSAQEAR-ZDUSSCGKSA-N 329.447 1.423 30 40 EDEB Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1N 2143504 VDLVYCTYGYWBHU-UHFFFAOYSA-N 348.457 1.843 30 40 EDEB CCN(CC)CC#C[C@H](C)OC(=O)c1cnc2ccccn2c1=O 84771191 GTNAKKAWNGFDBW-AWEZNQCLSA-N 327.384 1.585 30 40 EDEB COc1cccc(OC)c1C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C 3535290 IHRMZLKTLVRNEK-KRWDZBQOSA-N 334.372 1.915 30 40 EDEB C#CCN1CCC(C(=O)NCCNc2ncnc3sccc23)CC1 65404205 XNOMDPLSFIGUHN-UHFFFAOYSA-N 343.456 1.565 30 40 EDEB COc1ccnc(N2CCN(C(=O)Cc3ccc(C#N)cc3)CC2)n1 65609642 KKARRCSCQYVGQH-UHFFFAOYSA-N 337.383 1.248 30 40 EDEB CN(C(=O)CN1C(=O)CN(C2CCCC2)C1=O)C1(C#N)CCCCC1 69873726 FLGSGVSDFNZPES-UHFFFAOYSA-N 346.431 1.878 30 40 EDEB C#CCN1CCC[C@H]1C(=O)N1CCCN(C(=O)OCC(C)C)CC1 69897412 RERSPAXBZLRWAM-INIZCTEOSA-N 335.448 1.411 30 40 EDEB N#Cc1ccc(OC[C@H](O)CN2CCC[C@H](Cn3cncn3)C2)cc1 69843226 ZWXVWNZTWKFXQZ-DLBZAZTESA-N 341.415 1.302 30 40 EDEB N#Cc1ccc(CN2CCN([C@H]3Cc4ccccc4[C@@H]3O)CC2=O)cc1 97034122 XAFBOPGUDSJCNN-FPOVZHCZSA-N 347.418 1.861 30 40 EDEB COc1cc(C)c(Br)cc1S(=O)(=O)N(C)CC#N 95939320 JGGJQWKBOMNPDB-UHFFFAOYSA-N 333.207 1.910 30 40 EDEB COCCNC(=S)NCCNc1nc2cc(C)ccc2cc1C#N 35312176 CMTQJHMACVJEJT-UHFFFAOYSA-N 343.456 1.937 30 40 EDEB COC(=O)[C@@H]1CN(Cc2cccn2Cc2ccccc2C#N)CCO1 187176374 BYQKLKMOGJPGGF-SFHVURJKSA-N 339.395 1.782 30 40 EDEB C[C@H](C/N=C(/O)N1CCC[C@H](c2ncc[nH]2)C1)CN1CCOCC1 329467169 VZONUFLJLCUVIS-CABCVRRESA-N 335.452 1.471 30 40 EDEB C=CCn1c(SCCCC#N)nnc1[C@@H]1CCS(=O)(=O)C1 48355696 ZHKHDWVLGISOOD-LLVKDONJSA-N 326.447 1.762 30 40 EDEB CN1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]21 96185608 POJHJIMOXVHIJY-QYZOEREBSA-N 336.443 1.745 30 40 EDEB Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N\NC(N)=S)cc1 16930690 QJKGPJSGFSJYPB-YVLHZVERSA-N 348.453 1.963 30 40 EDEB CCOc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)cc1 6155708 SLTZMCWBSLBISD-MHWRWJLKSA-N 336.369 1.809 30 40 EDEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1[N+](=O)[O-] 40357800 YPCSWWFCFJOTTH-AWEZNQCLSA-N 334.328 1.916 30 40 EDEB CN(Cc1cc(C#N)ccc1F)C(=O)CN(CC(N)=O)C1CCCC1 52844081 GMGQVFDXXKVASH-UHFFFAOYSA-N 346.406 1.386 30 40 EDEB C=CCn1c(N)c(C(=O)NCCN2CCOCC2)sc1=S 26532418 QYJJPWBBHAWGNU-UHFFFAOYSA-N 328.463 1.109 30 40 EDEB N#Cc1ccc(NC[C@@H]2CCN(CCCN3CCCC3=O)C2)nc1 65535375 SWNHWKODJBNPEC-INIZCTEOSA-N 327.432 1.700 30 40 EDEB COc1cc(OC)cc(C(=O)N[C@H](C(=O)O[C@@H](C)C#N)C(C)C)c1 6560344 CBSDZHIYKUOWQC-NHYWBVRUSA-N 334.372 1.913 30 40 EDEB C=CCNC(=O)CN1CCN(C(=O)Nc2ccc(OCC)cc2)CC1 70040595 AERLFTXBOUIMNZ-UHFFFAOYSA-N 346.431 1.537 30 40 EDEB C#CCN1CCN(C(=O)Cc2ccn(-c3ccc(F)cc3)n2)CC1 96426509 OWJZNNROOMPZEN-UHFFFAOYSA-N 326.375 1.331 30 40 EDEB Cc1noc(C)c1CN/C(=N/C1CCCCC1)NCC(=O)N(C)C 97002058 FLTAGJLVLMZXKC-UHFFFAOYSA-N 335.452 1.748 30 40 EDEB COC(=O)COc1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 24957811 URMWDBGRMMXKPX-UHFFFAOYSA-N 346.364 1.911 30 40 EDEB CCSc1nnc(/N=C(\O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)s1 49946869 PBRWTBFTFGJNAE-KVPKETBZSA-N 327.387 1.892 30 40 EDEB N#CCN1CCC(CNC(=O)c2cnc(-c3ncccn3)s2)CC1 96449616 CSIXOOVHPUJDPT-UHFFFAOYSA-N 342.428 1.565 30 40 EDEB Cc1nc(N2CC[C@H](CNc3ncccc3C#N)C2)c2cnn(C)c2n1 97200969 QKPMDYDGIPUGFV-CYBMUJFWSA-N 348.414 1.877 30 40 EDEB Cn1ccc(/C(O)=N/CC2CCN(CC(=O)NC(C)(C)C)CC2)c1 331054205 NWINSQSENXXKGB-UHFFFAOYSA-N 334.464 1.956 30 40 EDEB CCOC(=O)c1cc(S(=O)(=O)N[C@H](C)C#N)c(F)cc1Cl 585129806 XKMNMSXORXMWAZ-SSDOTTSWSA-N 334.756 1.846 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCN3CC(F)(F)C[C@H]3C2)c1 592058884 PMEHYIMFBRFNGS-LBPRGKRZSA-N 327.356 1.272 30 40 EDEB CCN1CCO[C@@H](CNc2nc(C)ccc2C#N)[C@@H]1c1cnn(C)c1 596450720 URBSXBCMPRTYJU-IRXDYDNUSA-N 340.431 1.869 30 40 EDEB O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@H]1CCS(=O)(=O)C1 42622087 FXAUWXFGFICGFF-HNNXBMFYSA-N 340.404 1.855 30 40 EDEB CC(=O)/C(=C\N1CCNC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1 16958472 BCRQIVIVOPMCLM-XYOKQWHBSA-N 334.357 1.196 30 40 EDEB N#C/C(=N/Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(N)=O 12374501 NQKSMLCFMJIEFC-RGEXLXHISA-N 349.416 1.028 30 40 EDEB C#CCN1CCC(C(=O)N[C@@H]2CCN(CCCOCC)C[C@H]2C)CC1 79361206 YVUPXLNKIVYOQJ-IEBWSBKVSA-N 349.519 1.585 30 40 EDEB CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1 106361239 MQPYKMPMFZXFNB-NHAMYYISSA-N 325.368 1.877 30 40 EDEB C#CCn1/c(=N/C(=O)C(C)C)sc2cc(S(N)(=O)=O)ccc21 100875714 ZQBKWFNBQNVZOO-PEZBUJJGSA-N 337.426 1.067 30 40 EDEB C=CCn1c(=O)c2ccccc2n2c(S[C@H]3CCOC3=O)nnc12 3444509 NAWUVLQDYDAWOI-LBPRGKRZSA-N 342.380 1.638 30 40 EDEB CC(C)C[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O 2618621 LVXYYCBJURCDGR-QGZVFWFLSA-N 328.372 1.853 30 40 EDEB CS[C@@H]1C(C(=O)C(C)C)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1 62716407 XZMNIOKWQYZRGA-MGPLVRAMSA-N 341.429 1.693 30 40 EDEB C=CCS(=O)(=O)N1CCC(C(=O)O)(n2cnc3ccccc32)CC1 72448134 DQXUTUHWCLFJCB-UHFFFAOYSA-N 349.412 1.428 30 40 EDEB CCOC(=O)c1cn(CN2CCO[C@H](C#N)C2)nc1C(F)(F)F 67440551 ZOOXUXKQXYSTEC-SECBINFHSA-N 332.282 1.260 30 40 EDEB C[C@@H](OC[C@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 69282988 CNQXQPDRPNXAIR-DGCLKSJQSA-N 338.385 1.788 30 40 EDEB CCc1nc(CN2CCCN(c3nnc(C)c(C)c3C#N)CC2)no1 69923422 VAFZMOGMYAVKKL-UHFFFAOYSA-N 341.419 1.623 30 40 EDEB Cc1c(C#N)c(S[C@@H](C)C(=O)N2CCNC2=O)nc2c1CCC2 9864943 GBDIYHICCZSERA-JTQLQIEISA-N 330.413 1.783 30 40 EDEB COc1ccccc1[C@@H](CNC(=O)c1cc(C#N)cn1C)N(C)C 75107231 MYZDFDDLIMKFQG-MRXNPFEDSA-N 326.400 1.938 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CC[C@H](Oc3cnccn3)C2)cc1 225797382 FFVHHVRPTQFZIZ-ZDUSSCGKSA-N 330.369 1.190 30 40 EDEB Cc1nc2n(c1C)CCN(C[C@@H](O)COc1ccc(C#N)cc1)C2 604558908 KBZAKHKYHWGJLH-MRXNPFEDSA-N 326.400 1.627 30 40 EDEB CS(=O)(=O)O[C@@H]1CCO[C@@]2(CCN(Cc3ccccc3)C2)C1 74942345 GEBZPCVBXSAHLQ-CVEARBPZSA-N 325.430 1.786 30 40 EDEB CS(=O)(=O)O[C@H]1CCO[C@]2(CCN(Cc3ccccc3)C2)C1 74942343 GEBZPCVBXSAHLQ-JKSUJKDBSA-N 325.430 1.786 30 40 EDEB N#Cc1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 57363693 LKSNRLVOKHNIHW-UHFFFAOYSA-N 338.367 1.548 30 40 EDEB Cc1cc(N2C[C@H]3CN(C(=O)c4ccc(C#N)cc4)C[C@H]3C2)ncn1 1775975202 BUGVOJLJKIIOST-CALCHBBNSA-N 333.395 1.865 30 40 EDEB O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\NC(=S)Nc1cccnc1 103388791 SQHDWHVRANWSPG-UHFFFAOYSA-N 342.340 1.633 30 40 EDEB 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331.365 1.712 30 40 EDEB COC(=O)/C=C/C(=N/c1c(C)nn(-c2ccccc2)c1N)C(=O)OC 16249336 PHMJLZFJDRHJLP-BZTAXWJHSA-N 342.355 1.738 30 40 EDEB COc1ccc(S(=O)(=O)/N=C(/N)NCCc2ccccc2)cc1 13544057 YLULOQKLOGGLQE-UHFFFAOYSA-N 333.413 1.531 30 40 EDEB CCOC(=O)c1csc([C@@H](C#N)C(=O)CN2CCCOC2=O)n1 79063236 LXXJLQWWBSBZGB-VIFPVBQESA-N 337.357 1.338 30 40 EDEB CN(CC1CC1)C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 58282804 QEAKHKUTGDVKQV-GOSISDBHSA-N 340.383 1.194 30 40 EDEB CCc1noc(CN2CCN(c3oc(C4CC4)nc3C#N)CC2)n1 29228908 JVBAWSIWEHYYOC-UHFFFAOYSA-N 328.376 1.691 30 40 EDEB CC1(C)Cc2c(C#N)c(OCCO)nc(N3CCOCC3)c2CO1 71283562 LZQYNLVOBFZOGG-UHFFFAOYSA-N 333.388 1.012 30 40 EDEB COC(=O)NCCC/C(O)=N/S(=O)(=O)c1ccc(F)c(F)c1 95394003 AGVZUMNFLPSKKC-UHFFFAOYSA-N 336.316 1.746 30 40 EDEB C[C@](C#N)(NC(=O)COC(=O)[C@H]1COc2ccccc2O1)C1CC1 6055558 GOVIKRXFGCWNEF-RHSMWYFYSA-N 330.340 1.178 30 40 EDEB C[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(Br)cc1 14143804 AEWFMOKDGUQWHL-VIFPVBQESA-N 334.177 1.790 30 40 EDEB COc1ccc([C@H]2C[C@@H]2/C(O)=N/S(=O)(=O)c2cnn(C)c2)cc1 71892372 ICMNIMBVHKSSTP-KGLIPLIRSA-N 335.385 1.878 30 40 EDEB C=CCNC(=O)Nc1ccc(NC(=O)[C@@H]2CSCN2C(C)=O)cc1 72280667 AWTMGJQCJAZVQI-AWEZNQCLSA-N 348.428 1.854 30 40 EDEB N#CCc1cccc(C(=O)NCCS(=O)(=O)Nc2ccccn2)c1 96405476 KMRIWACKVSMQTA-UHFFFAOYSA-N 344.396 1.319 30 40 EDEB N#Cc1cccc(C(=O)N2C[C@H]3OC[C@@H](CN4CCCC4=O)[C@H]3C2)c1 575403930 IZYCRXRCPUUQJN-BRWVUGGUSA-N 339.395 1.268 30 40 EDEB N#Cc1ccc(CN2CCC[C@H](C(=O)N3CCOCC3)C2)c(F)c1 54994384 KIBWFPONDMKFLZ-INIZCTEOSA-N 331.391 1.768 30 40 EDEB N#CC(=N/Nc1[nH]cnc1C(N)=O)/C(O)=N/c1ccc(Cl)cc1 4635248 KNAYFTZXQHEQKN-UKWGHVSLSA-N 331.723 1.742 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2OC)c1 16202894 SXKXRNATCQCZED-UHFFFAOYSA-N 344.392 1.859 30 40 EDEB Cn1nnc2cc(/C(O)=N/S(=O)(=O)c3ccc(F)cc3)ccc21 96404085 RBVHDAGAGNHHLF-UHFFFAOYSA-N 334.332 1.801 30 40 EDEB CC/N=C(/NCCc1ccccc1)NC[C@@H](C)N1CCN(C)CC1 72716125 FSTOSXZAVRBVMR-QGZVFWFLSA-N 331.508 1.420 30 40 EDEB CC[C@@H](C#N)S(=O)(=O)N1CCN(CCc2ccc(F)cc2)CC1 95439791 MBBXBEQIAFIIMB-INIZCTEOSA-N 339.436 1.618 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12 6606539 CKQYXEPEHARUFW-QGZVFWFLSA-N 342.355 1.134 30 40 EDEB CC/N=C(/NCC)NCCNC(=O)c1ccc(Br)cc1 66244870 CLPJYWZNVUJERX-UHFFFAOYSA-N 341.253 1.754 30 40 EDEB CCc1n[nH]c([C@H]2CN(C(=O)c3ccc(C#N)c(C)n3)CCO2)n1 83829992 WAPLDUSNTQPZMC-CYBMUJFWSA-N 326.360 1.156 30 40 EDEB Cc1nc(CN2CCN(C(=O)/C=C/c3cccc(C#N)c3)CC2)no1 79001482 ODSKRIIJARZGMP-AATRIKPKSA-N 337.383 1.607 30 40 EDEB CCn1cc(C#N)c(=O)n(C[C@H](C)C(=O)c2ccc(F)c(F)c2)c1=O 97238335 LZIWTOMNOPGILR-JTQLQIEISA-N 347.321 1.699 30 40 EDEB CCO[C@H](C)c1noc(CN2CCN(c3ccc(C#N)nc3)CC2)n1 97227404 IJZANALJSNYERP-CYBMUJFWSA-N 342.403 1.756 30 40 EDEB COCCN1CC[C@]2(COCCN(Cc3cccc(C#N)c3)C2)C1 96201978 IGVIDTUKIBIGGS-IBGZPJMESA-N 329.444 1.729 30 40 EDEB CCN(C(=O)CCn1cc(C#N)c(O)nc1=O)c1cccc(C)c1C 602082205 CILYAXHFFWPYQL-UHFFFAOYSA-N 340.383 1.881 30 40 EDEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](C)OCO[C@H]3COCO[C@@H]32)cc1 5732505 QUTYBMLORNZFAB-MHEUCROKSA-N 344.385 1.203 30 40 EDEB N#Cc1cc2c(nc1N1CCN(c3ccc4nccn4n3)CC1)CCC2 1888896992 WGQXWPKIPSJCJW-UHFFFAOYSA-N 345.410 1.811 30 40 EDEB C#CCN1CCC(C(=O)NCCNc2ccccc2[N+](=O)[O-])CC1 50025580 RQDAJZOVUXBPTD-UHFFFAOYSA-N 330.388 1.468 30 40 EDEB COc1cccc2c([C@@H](C(=O)O)N3CCN(CCC#N)CC3)c[nH]c12 20721114 DUSPIWIRJHHZLF-KRWDZBQOSA-N 342.399 1.833 30 40 EDEB COc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc2c1OCCO2 23715355 MGURTFOWHSNIJZ-QDLOVBKTSA-N 344.319 1.695 30 40 EDEB C[C@@H](OC(=O)CNC(=O)c1ccco1)C(=O)Nc1ccccc1C#N 3380957 UHZYOMTVYUCVFD-LLVKDONJSA-N 341.323 1.451 30 40 EDEB CS(=O)(=O)/N=C(\O)CCCOc1ccc(S(C)(=O)=O)cc1 62674298 APXDTQAWIRPQCX-UHFFFAOYSA-N 335.403 1.165 30 40 EDEB CCC/C(NCC(=O)O)=C1/C(=O)CC(C)(C)C(C(=O)OC)=C1O 49843282 UYRWPKLPJVANKV-FMIVXFBMSA-N 325.361 1.699 30 40 EDEB N#Cc1cccnc1NC[C@@H]1CCN(CC(=O)N2CCCCC2)C1 65496783 HPUVQGMOQYJELG-HNNXBMFYSA-N 327.432 1.700 30 40 EDEB C[C@H]1CN(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)C[C@@H](C)O1 67100159 FJEAYNNJXPEAPR-OKILXGFUSA-N 343.431 1.741 30 40 EDEB Cc1nc2c3ccccc3nc(NCCCc3n[nH]c(N)c3C#N)n2n1 71899436 WYEVFFPGNYQPEH-UHFFFAOYSA-N 347.386 1.808 30 40 EDEB C=C(C)CN(CC)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 8753316 BYPFDVUAPDNVLG-IBGZPJMESA-N 341.411 1.805 30 40 EDEB Cn1cc([C@H]2CN(S(=O)(=O)Cc3cccc(C#N)c3)CCO2)cn1 97012608 MYGUXKOFOGMKRX-MRXNPFEDSA-N 346.412 1.195 30 40 EDEB C=CCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])c(OC)cc2OC)C1=O 409123467 HGVIPCVMWXEQKT-UXBLZVDNSA-N 333.300 1.691 30 40 EDEB CCn1c(N/N=C\c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 71782642 BJBLDBHDFNEXPU-NVMNQCDNSA-N 344.350 1.039 30 40 EDEB CN(C)C(=NCc1cccc(NC(=O)Cn2cccn2)c1)N(C)C 195529973 DELXVHWDHOCZRC-UHFFFAOYSA-N 328.420 1.501 30 40 EDEB C[C@@H]1C[C@@H]1N/C(=N/[C@H](C)[C@H]1CCCO1)NCc1nc(C2CC2)no1 252501349 UETDCDLITJPIDY-MHDGFBEUSA-N 333.436 1.958 30 40 EDEB COCCN(CCC#N)S(=O)(=O)c1cc(C)c(C)cc1[N+](=O)[O-] 69737613 GHCAWPQVNYYDPG-UHFFFAOYSA-N 341.389 1.762 30 40 EDEB CC1(C)C[C@@]1(C#N)NC(=O)CN1CC[C@H](c2ccccc2)NC1=O 597672113 SGKXDSPGRZAGBY-KDOFPFPSSA-N 326.400 1.951 30 40 EDEB COC(=O)c1nc(Cl)nc(N[C@H](C)COC[C@H]2CO2)c1Cl 1772715140 IOVHCUAJHMMVHR-RQJHMYQMSA-N 336.175 1.786 30 40 EDEB COc1cc(C=NNc2nncn2N)cc([N+](=O)[O-])c1OC(C)C 16575596 LFVJBXDEQIZIGY-UHFFFAOYSA-N 335.324 1.142 30 40 EDEB COc1cccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 5489784 XJNUAZDEHNMGTD-ULNCKAKWSA-N 340.426 1.317 30 40 EDEB COC1(CNS(=O)(=O)c2ccc(C#N)cc2)CCSCC1 244970294 HRSMQGWFCAROCV-UHFFFAOYSA-N 326.443 1.749 30 40 EDEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/C)N(C)C2=O)cc1 100865809 BGMICMGWEQVPSU-ZFHSLQLHSA-N 349.412 1.752 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)S(=O)(=O)c1cccs1 32859965 MFHIHZKFSAQEAR-CYBMUJFWSA-N 329.447 1.423 30 40 EDEB CCCCc1nnc(/N=C(\O)CN(C)[C@@H]2CCS(=O)(=O)C2)s1 32801934 GZQAKKGFPPBKJQ-SNVBAGLBSA-N 346.478 1.588 30 40 EDEB CC[C@@]1(C)NC(=O)N(CC(=O)Nc2sc(C)c(C)c2C#N)C1=O 32957705 VDGJXDPXSPDJMQ-OAHLLOKOSA-N 334.401 1.896 30 40 EDEB CN(C)C(=O)[C@H]1CCCN1C(=O)CSCc1ccc(C#N)cc1 47840716 UUDMLESMYOAKNZ-OAHLLOKOSA-N 331.441 1.871 30 40 EDEB CCCNC(=O)CN/C(=N/Cc1cccs1)NCCCOCC 78808847 RNTLKGPLVNHXNQ-UHFFFAOYSA-N 340.493 1.736 30 40 EDEB N#Cc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)nc2)cc1 24032428 ABSVIZAZGURFHL-UHFFFAOYSA-N 338.367 1.807 30 40 EDEB C=CCOc1ccc(CN(C)c2nc3c(cnn3C)c(=O)[nH]2)cc1 60381194 MTTQNPBVTAPQFG-UHFFFAOYSA-N 325.372 1.858 30 40 EDEB O=C(O)CCNC[C@H](O)CON=C1c2ccccc2-c2ccccc21 2709119 LWBSHBHRVSHIAZ-ZDUSSCGKSA-N 340.379 1.861 30 40 EDEB Cn1cc(C[C@H]2CCN(C(=O)C#Cc3ccc4c(c3)OCO4)C2)cn1 95417012 AAOAVQXGLZDXLH-OAHLLOKOSA-N 337.379 1.592 30 40 EDEB CS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C#N)cc1 6561009 PZUPHYMPEOEYCF-UHFFFAOYSA-N 330.365 1.979 30 40 EDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccccn1 408708505 JDPJXMCDDUCLHJ-UHFFFAOYSA-N 338.367 1.252 30 40 EDEB N#Cc1cccnc1NCCNS(=O)(=O)Cc1cccc(F)c1 68900500 QOEDWWFPZFKGDN-UHFFFAOYSA-N 334.376 1.624 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 17028115 HDBKPAFJMFGCBZ-PMLWWNAGSA-N 338.454 1.346 30 40 EDEB CS(=O)(=O)N1CCC[C@H](C(=O)N(CCC#N)Cc2ccco2)C1 69509332 VWGCHRSLPGYODX-ZDUSSCGKSA-N 339.417 1.193 30 40 EDEB C#CCOc1ccc(CCNC(=O)N2CCC(C(N)=O)CC2)cc1 69656889 HCSYBULMGSRVAD-UHFFFAOYSA-N 329.400 1.148 30 40 EDEB COc1ccc(/C(N)=N/OCC(=O)NCCc2ccccc2)cc1 36392614 JOPFYFDXTZFSEG-UHFFFAOYSA-N 327.384 1.691 30 40 EDEB C#CCN(C)Cc1nc(C2(O)CCN(C3CCOCC3)CC2)cs1 225469933 AOUZZEDUPPWADS-UHFFFAOYSA-N 349.500 1.671 30 40 EDEB biogenic,in-vitro N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)c2cocn2)C3)nc1 96109122 YBWVBAOYHOEEPQ-DYVFJYSZSA-N 340.339 1.109 30 40 EDEB CS(C)(=O)=NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(C#N)c1 585135916 IFOCKZWDHZIWGU-ZDUSSCGKSA-N 334.401 1.809 30 40 EDEB CN(C)C(=O)C[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21 585095407 VGJORCNTTWMTLV-MRXNPFEDSA-N 337.383 1.430 30 40 EDEB COc1ccc([C@H]2[C@@H](C)[C@]3(O)C[C@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 100096015 LSFCELFCWAUWCH-BKBPNQFYSA-N 336.351 1.181 30 40 EDEB CSc1nc(N)nc(SCC(=O)Nc2nccs2)c1C#N 5515305 MKVLMRMKUVWVEX-UHFFFAOYSA-N 338.443 1.840 30 40 EDEB C=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1ccc(OCC(N)=O)cc1 952874635 WKMJIGQNMBMYBD-BETUJISGSA-N 336.413 1.422 30 40 EDEB CNc1cc(N2CCC[C@H]2CNCc2cc(C#N)n(C)c2C)ncn1 105904838 IYHJXTFIUGCDKG-HNNXBMFYSA-N 339.447 1.796 30 40 EDEB C[C@H]1C=C[C@@H](C)[C@@H](COS(C)(=O)=O)[C@H]1COS(C)(=O)=O 104971282 XJRXYZGFYPFGRT-BKUVIOGVSA-N 326.436 1.013 30 40 EDEB Cc1ccc2c(c1)/C(=N/NS(=O)(=O)Cc1ccccc1)C(=O)N2 13617433 APVRVFCQZJZWBU-UHFFFAOYSA-N 329.381 1.771 30 40 EDEB NC(N)=NS(=O)(=O)c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 6057115 QZVSTHYDTJOIFA-QGMBQPNBSA-N 346.368 1.128 30 40 EDEB CN1CCO[C@H]2CN(Cc3ccc(C#N)cc3Br)C[C@@H]21 97047162 OGGAAXSTHARIHU-GJZGRUSLSA-N 336.233 1.836 30 40 EDEB C#CCNC(=O)N1CCCN(C(=O)CCc2ccc(OC)cc2)CC1 69580839 ILABSYFKDKRRPA-UHFFFAOYSA-N 343.427 1.505 30 40 EDEB N#Cc1c(F)cccc1N1CCN(C(=O)CCn2cccn2)CC1 69570345 ZECFZUSAMPKZQA-UHFFFAOYSA-N 327.363 1.633 30 40 EDEB N#Cc1ccsc1NC(=O)CN1CCCC[C@@H]1Cn1cncn1 71876163 LNQPIIFABDSWOO-CYBMUJFWSA-N 330.417 1.704 30 40 EDEB N#Cc1cccc(CS(=O)(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1 69628716 WSXDTDYKNTVODG-INIZCTEOSA-N 343.408 1.074 30 40 EDEB C=CCNS(=O)(=O)Cc1ccc(NC(=O)c2cnn(C)c2)cc1 69772646 MLBOCCPBHAQKAR-UHFFFAOYSA-N 334.401 1.278 30 40 EDEB N#Cc1c(NC(=O)CN[C@@H]2CCc3ncnn3C2)sc2c1CCC2 69739578 PCARFKQZHBTGMC-SNVBAGLBSA-N 342.428 1.243 30 40 EDEB CC[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1nc2ccccc2[nH]1 71904200 OZMAODSAGXZJES-LLVKDONJSA-N 338.371 1.395 30 40 EDEB C[C@H](NC(=O)c1ccc(F)c(S(N)(=O)=O)c1)c1ccc(C#N)cc1 89904752 ZSFPKTMXMDVWMX-JTQLQIEISA-N 347.371 1.836 30 40 EDEB COc1ccc(CN2CCN(c3nccnc3C#N)CC2)cc1F 78979670 ZRAADENXDNORJB-UHFFFAOYSA-N 327.363 1.818 30 40 EDEB N#C[C@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1 218153596 RFRZFSVAYUZOFH-IKGGRYGDSA-N 342.376 1.576 30 40 EDEB N#C[C@]12C(O)=NC(=O)[C@]1(C#N)[C@@H]1C=C[C@H]2[C@@H]2C(Br)=C[C@@H]21 45070646 IWHHHNOLCACJGE-PUSNUNJWSA-N 330.141 1.844 30 40 EDEB C[S@@](=O)c1nncn1Cc1ccc(C#N)cc1Br 97232443 MKAODBBITSFDIF-SFHVURJKSA-N 325.191 1.698 30 40 EDEB C[C@H]1CN([C@H](C/N=C(/N)N2CCOCC2)c2cccs2)CCO1 252479556 BHLRNYRLDRAJMP-UONOGXRCSA-N 338.477 1.157 30 40 EDEB Cc1nnc2c(N3CCC[C@H](COc4cc(C#N)ccn4)C3)nccn12 1776008038 UNOTWJNSIAJUJB-HNNXBMFYSA-N 349.398 1.995 30 40 EDEB CCOC(=O)Nc1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1C 5717200 DWOACHPAHBRXDM-UHFFFAOYSA-N 328.328 1.990 30 40 EDEB CC(C)Cn1c(N/N=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4095270 AHZZWZKACRUIKI-GIJQJNRQSA-N 340.387 1.525 30 40 EDEB O=C(/N=C1/N=C(O)CN1)c1occc1CS(=O)(=O)c1ccccc1 50223399 JYSITTRGDSYUFG-UHFFFAOYSA-N 347.352 1.309 30 40 EDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@@H]1CCS(=O)(=O)C1 40497152 YIMKPOILLCZYFX-LBPRGKRZSA-N 347.396 1.415 30 40 EDEB CCC[C@@H](C#N)NC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 71185814 VAROVVCBLLRMTJ-CABCVRRESA-N 329.400 1.852 30 40 EDEB C=CCNC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1 8626184 NCBFDNGWDHINOV-UHFFFAOYSA-N 325.386 1.004 30 40 EDEB Cc1nn(CN2CCO[C@H](c3ccc(F)cc3)C2)c(=O)c(C#N)c1C 57086075 QTZUKIWVCGPINF-KRWDZBQOSA-N 342.374 1.902 30 40 EDEB N#Cc1ccc(N2CCN(Cc3nnnn3C3CC3)CC2)c(F)c1 58357116 XTJJKFLWVZPHCD-UHFFFAOYSA-N 327.367 1.341 30 40 EDEB N#Cc1cc(NN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])cc1C#N 4524337 DWYNEMZYJKWEMC-UHFFFAOYSA-N 333.263 1.961 30 40 EDEB CNC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3 35310784 BZDSSTQUKOCDAM-UHFFFAOYSA-N 343.412 1.731 30 40 EDEB CC(C)(C)n1cc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 71820650 KCLPRUYBXMJQCR-UHFFFAOYSA-N 338.415 1.867 30 40 EDEB CC(C)[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(C[C@@H](C)O)CC1 71871339 FTQSSPUYFGRVPQ-CRAIPNDOSA-N 345.443 1.487 30 40 EDEB CCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC[C@@H](O)[C@H]1O 38140830 LWZFANDGMFTDAV-AHCXZYCDSA-N 346.464 1.932 30 40 EDEB in-man CN(Cc1ccccc1)S(=O)(=O)/N=C(\O)[C@H]1C[C@H]1c1cnn(C)c1 78556492 YXLUSIMVTZQBCF-GJZGRUSLSA-N 348.428 1.857 30 40 EDEB Cc1nc(C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n[nH]1 96404582 DEPUWHUJISDUDN-UHFFFAOYSA-N 331.401 1.553 30 40 EDEB CC/N=C(\NCC#Cc1ccccc1)NCCN1CCC(OC)CC1 96484811 KBNJLZLWNFDNHN-UHFFFAOYSA-N 342.487 1.704 30 40 EDEB Cn1cnc(N2CCC[C@@H](COc3cc(C#N)ccn3)C2)cc1=O 1776007858 HZGIKOHBOGCHFM-CQSZACIVSA-N 325.372 1.342 30 40 EDEB C=CCNC(=O)NCc1cccc(NC(=O)CCN2CCOCC2)c1 56956603 CPDNWORZLKHGLH-UHFFFAOYSA-N 346.431 1.333 30 40 EDEB Fc1ccccc1CN/C(=N/C1CC1)NCCCN1CCOCC1 75583280 ZXGISTLTWDIASE-UHFFFAOYSA-N 334.439 1.746 30 40 EDEB Cc1nc2ncnn2c(C)c1CCC(=O)N(CCC#N)CCC#N 58282923 LSVFZFSEVXANLG-UHFFFAOYSA-N 325.376 1.330 30 40 EDEB N#Cc1ccc(-c2ccc(F)cc2)n(CC(=O)N2CCOCC2)c1=O 5000832 WYQDRIQGMNPZMX-UHFFFAOYSA-N 341.342 1.385 30 40 EDEB C=C(Br)CN(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 110696444 ZADRLXDFNFCFMU-RYUDHWBXSA-N 338.267 1.563 30 40 EDEB N#Cc1ccc(C(=O)N2CC(Cn3nc(C4CC4)ccc3=O)C2)cc1 1775967388 PTFXFMXUUWNDEE-UHFFFAOYSA-N 334.379 1.765 30 40 EDEB N#C[C@@H](C(=O)NC1CCCC1)C(=O)[C@@H]1CSCN1C(=O)C1CCC1 101441688 VVGPANWFFIVKTD-KGLIPLIRSA-N 349.456 1.456 30 40 EDEB C[C@@](O)(C#Cc1ccccc1)CN[C@@H](Cc1ccc(O)cc1)C(=O)O 3168774 XTSWXSHBJCZNHD-AZUAARDMSA-N 339.391 1.780 30 40 EDEB CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 7248615 JKIWPPIRNJPJKL-ZDUSSCGKSA-N 342.442 1.146 30 40 EDEB CCOC(=O)C1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1 25398039 XXCPZVXFMZRRGK-UHFFFAOYSA-N 338.371 1.253 30 40 EDEB N#CCc1ccc(OC[C@H](O)Cn2nnc(-c3ccccc3)n2)cc1 58218534 VVQARTHBEDOIJQ-MRXNPFEDSA-N 335.367 1.846 30 40 EDEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1OC 11990349 GTVKBIQIADNFCK-OAHLLOKOSA-N 327.344 1.712 30 40 EDEB N#Cc1ccc(OCCN2CCS(=O)(=O)[C@H]3CCCC[C@@H]32)cc1 84384001 SVJUWVDQIMYWEB-IRXDYDNUSA-N 334.441 1.979 30 40 EDEB N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1c[nH]c2ccccc12 9485414 YZFMIXMTCNOJCK-SFWHEEJKSA-N 334.426 1.651 30 40 EDEB C[C@@H](C#N)OC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 7575035 MDHUWOOJUNTYOX-QMMMGPOBSA-N 328.777 1.850 30 40 EDEB CCCC[C@@H](ON=C(C)C)C(=O)NCCCN1C(=O)CCC1=O 95468851 AGYYBUWOJALLFH-CYBMUJFWSA-N 325.409 1.613 30 40 EDEB N#Cc1cc(F)ccc1NC(=O)C(=O)Nc1cnn(CC(F)F)c1 95973250 KTIIXLHGXQZKQA-UHFFFAOYSA-N 337.261 1.736 30 40 EDEB Cc1cccc(N2C(=O)NC(=O)[C@@H](/C=N/Cc3ccccn3)C2=O)c1 408528877 XERZHTZJVBZJCE-SKCQWOFPSA-N 336.351 1.860 30 40 EDEB N#Cc1ccc(N2CCC[C@@H](NC(=O)c3nccnc3N)C2)c(F)c1 71890878 HHFRPISMAFNSFV-GFCCVEGCSA-N 340.362 1.468 30 40 EDEB Cc1cc(O)c2c(C)c(CC(=O)ON3C(=O)CCC3=O)c(=O)oc2c1 97957242 JIXPMGAPKODFJJ-UHFFFAOYSA-N 345.307 1.265 30 40 EDEB CC(C)(C)c1ccc(C(=O)NCC(=O)N[C@@H]2CCCN(O)C2=O)cc1 585085871 JCCXGSHZGAQGTA-CQSZACIVSA-N 347.415 1.210 30 40 EDEB N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC(F)(F)C(F)F 585129788 WOABPOYRPOYASR-UHFFFAOYSA-N 341.242 1.645 30 40 EDEB CC1(C)OC(=O)C(=C/N=C(\N)Nc2nc3ccccc3s2)C(=O)O1 16944219 YJVZLDKHCNMNEQ-UHFFFAOYSA-N 346.368 1.743 30 40 EDEB CCN(CC)S(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 202744324 STXXWRKUAFYIKE-UHFFFAOYSA-N 340.254 1.411 30 40 EDEB N#Cc1ccc(CN2CC[C@@H](n3cc(C(N)=O)nn3)C2)c(Cl)c1 591655327 PKMOBDATQHBWRD-GFCCVEGCSA-N 330.779 1.349 30 40 EDEB CN(C)c1cc(N2CCN(c3ncc(C#N)cc3Cl)CC2)ncn1 1889102952 OKPLMSCJJUDMHJ-UHFFFAOYSA-N 343.822 1.789 30 40 EDEB COc1ccc([C@@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@H]2[N+](=O)[O-])cc1 100254671 IBUPEPKKIMRERW-YPMHNXCESA-N 346.343 1.495 30 40 EDEB COCCN1CCN(CCC(=O)Nc2sccc2C#N)C[C@@H]1C 71864739 ABJOQTUTKFTPAM-ZDUSSCGKSA-N 336.461 1.601 30 40 EDEB CCN1CCN(C2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)C1=O 69531890 BCQXFPAGZARWIF-SFHVURJKSA-N 347.463 1.017 30 40 EDEB CCCCOCCCN/C(=N/C)NCCNc1ncccc1C#N 72283479 JDSURTHWQWAIMQ-UHFFFAOYSA-N 332.452 1.737 30 40 EDEB C#CCOc1cc(CNC(=O)NC2CCN(C)CC2)ccc1OC 72230658 UFLWBLXVHXUJHK-UHFFFAOYSA-N 331.416 1.601 30 40 EDEB O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1cccnc1 408527256 LLXQYBQPPAFHSO-AUZPSNTRSA-N 326.356 1.667 30 40 EDEB Cc1nn(C)c(C)c1/C=C/C(O)=N/S(=O)(=O)C[C@H]1CCCCO1 78556612 ADHDIIZFFFWLCE-SBDDDAINSA-N 341.433 1.906 30 40 EDEB O=C(C(F)F)N1C[C@@H](NC(=O)C(F)(F)F)CC[C@@H]1C(F)(F)F 585086090 VJLRIJYWTFGIRA-CRCLSJGQSA-N 342.186 1.852 30 40 EDEB C=CCCC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)nn(C)c1C 585114588 KMJOAMPYSKZERF-ZDUSSCGKSA-N 325.434 1.725 30 40 EDEB C#CCCC1(CCC(=O)N2[C@H](C)CC[C@@H]3O[C@H](C(=O)O)C[C@H]32)N=N1 1616031998 QIIRFEUMRYFFER-MQYQWHSLSA-N 333.388 1.964 30 40 EDEB CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)CN(C)c1ccc(C#N)cn1 69740209 GLMWTDQNUAZEIE-SJORKVTESA-N 341.459 1.865 30 40 EDEB COc1nc(N/N=C/c2ccc(Cl)cc2)nc(N2CCOCC2)n1 4474100 UTQWABPBWRMVSW-LICLKQGHSA-N 348.794 1.816 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCN(CC(F)(F)F)CC2)c1 40477846 AKVVRCLLGCARFI-UHFFFAOYSA-N 333.335 1.427 30 40 EDEB Cc1nnc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)s1 40481363 FNEXPPIYVVATLP-UHFFFAOYSA-N 328.401 1.968 30 40 EDEB C=CCNc1nnc(S[C@@H](C)C(=O)N2CCN(CC)CC2)s1 22756463 MZSVLRAKCFGZEP-NSHDSACASA-N 341.506 1.781 30 40 EDEB C=CCOc1cccc(CN2CCN(CC(=O)NC3CC3)CC2)c1 22793201 OMZHFUNLTDJWDY-UHFFFAOYSA-N 329.444 1.648 30 40 EDEB N#Cc1ccccc1N1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 46850012 MIOYHNXLBZXVQN-OAHLLOKOSA-N 347.440 1.032 30 40 EDEB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccccc1C#N)C2=O 4515411 UMOPIIBQSJYPKF-KZULUSFZSA-N 340.383 1.997 30 40 EDEB CN(CC(=O)N[C@@](C)(C#N)C1CC1)Cc1nc2ccccc2n1C 96449189 FPCHINALKAIMDP-SFHVURJKSA-N 325.416 1.814 30 40 EDEB C=CCOc1ccc(C(=O)N2CCN(c3ccc(=O)[nH]n3)CC2)cc1 69618365 GEWLXFFUJTXKLZ-UHFFFAOYSA-N 340.383 1.297 30 40 EDEB C#CCNC(=O)c1ccccc1NC(=O)c1cccc(-n2cccn2)n1 72290536 NITFQXVIGOUMAE-UHFFFAOYSA-N 345.362 1.883 30 40 EDEB N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)C3CCCC3)[C@H]2O)c1 77264079 DJIACLKOGJFVFJ-KURKYZTESA-N 343.427 1.083 30 40 EDEB biogenic,in-vitro CCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@@H](O)[C@H]1O 38140827 LWZFANDGMFTDAV-CYGHRXIMSA-N 346.464 1.932 30 40 EDEB in-man COCCNC(=O)CN1CCN(c2c(Cl)cccc2C#N)CC1 96429098 RIBZDAMQUYEOTR-UHFFFAOYSA-N 336.823 1.096 30 40 EDEB C=C(C)C[C@H](C)C(=O)NC1(C(N)=O)CN(C(=O)OC(C)(C)C)C1 585125694 BOTHNJBBCYWBLN-NSHDSACASA-N 325.409 1.180 30 40 EDEB C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1 575425356 YIELJJAOMWDCIC-AWEZNQCLSA-N 329.443 1.441 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1 5489009 MHRLZZDVWWBLTM-JHBCDZEYSA-N 338.454 1.925 30 40 EDEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N2CCCCC2)C1=O 20795728 MEJNZAYIIBCROD-SFHVURJKSA-N 340.383 1.338 30 40 EDEB CCCS(=O)(=O)N1CCC[C@H]1C(=O)N(C)Cc1ccc(C#N)cc1 25120283 WDPNGYUZEKTQJB-INIZCTEOSA-N 349.456 1.721 30 40 EDEB COc1cc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)ccn1 32902312 RWHCDFMYXGQBJR-UHFFFAOYSA-N 340.383 1.516 30 40 EDEB C=CCN1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 2016 HSIPLPKNLDWHSE-UHFFFAOYSA-N 329.404 1.537 30 40 EDEB in-man C=CC[N+]1(CC(=O)NCc2ccc(NC(C)=O)cc2)CCOCC1 3136151 RTYXBVJFMWBTKT-UHFFFAOYSA-O 332.424 1.294 30 40 EDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)ccc1O 100201446 FPTBVGCSCOBTBZ-SDSLJEPESA-N 338.363 1.788 30 40 EDEB C=C1C[C@]23C[C@@H]4[C@@H]5[C@]67CC(=O)C[C@@]5(C)CN4[C@@H]6[C@@H]2[C@H](O)[C@H]1C(=O)[C@@H]37 100393238 QVLOTMSROKOJAF-BPHVRGNWSA-N 325.408 1.180 30 40 EDEB biogenic,in-vitro COc1ccccc1NC(=O)/C(=C\[C@@H]1CC(=O)NC1=S)C(C)=O 104304383 SICCQPPYVHNOEK-PAKSIRSJSA-N 332.381 1.613 30 40 EDEB CN(CC(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 66396372 RTRLCKOWPPEGRL-CQSZACIVSA-N 337.445 1.556 30 40 EDEB CC(C)[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(C[C@H](C)O)CC1 71871341 FTQSSPUYFGRVPQ-MAUKXSAKSA-N 345.443 1.487 30 40 EDEB C#CCOc1ccc(CCNC(=O)N[C@H](C)Cn2ccnc2)cc1 69744704 ZOJNPCYRFADMOZ-OAHLLOKOSA-N 326.400 1.826 30 40 EDEB CCn1cnc2c(N3CCN(c4cc(C#N)ccn4)CC3)ncnc21 299577128 HYZLUEIEWNRZAQ-UHFFFAOYSA-N 334.387 1.439 30 40 EDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(NC(C)=O)cc3)[C@@]12C#N 55220677 NOCPUCJCHLNQBH-FVQBIDKESA-N 339.355 1.080 30 40 EDEB C[C@@H](Oc1ccccc1)C(=O)N(C)C1CN(c2nccnc2C#N)C1 1775973185 JQKMHKORXRTAGE-CYBMUJFWSA-N 337.383 1.463 30 40 EDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccs1 12338849 HZEHJPBQWCSZNP-NSHDSACASA-N 345.380 1.685 30 40 EDEB C=C(C)CN1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 12779118 LORPAJVTCZOHOX-UHFFFAOYSA-N 337.445 1.561 30 40 EDEB CN(C)c1cc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)ncn1 1889102951 NCTVTVCXGFHGGB-UHFFFAOYSA-N 349.442 1.625 30 40 EDEB C[C@@H](NCc1cn(C)nc1-c1ccc(C#N)cc1)[C@@H]1CN(C)CCO1 97232486 GLHKRLDTLSLWHX-KDOFPFPSSA-N 339.443 1.767 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@H]2CCCC[C@H]21 40553894 DTBSODDTHHZKRT-SJORKVTESA-N 343.427 1.966 30 40 EDEB Cn1cnnc1[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1 32911898 OPPYZNFLRHRAKS-ZDUSSCGKSA-N 331.401 1.255 30 40 EDEB COc1ccccc1N1CCN(CC(=O)NC2(C#N)CCCC2)CC1 58160790 JKFWNPCPXJPBGN-UHFFFAOYSA-N 342.443 1.770 30 40 EDEB C#CCNC(=O)c1ccccc1NCc1cc(=O)n2cccc(C)c2n1 63461979 CWKNIMDYHOFKNQ-UHFFFAOYSA-N 346.390 1.978 30 40 EDEB N#Cc1cnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc1N 13945476 ULJGWKIPVINZDW-UHFFFAOYSA-N 330.329 1.569 30 40 EDEB C/N=C(\NCc1ccco1)NC[C@H](c1ccc(C)o1)N1CCOCC1 84195139 SRXVXYLRBSCRFH-MRXNPFEDSA-N 346.431 1.920 30 40 EDEB C#CCNC(=O)CC(=O)N[C@H](c1c(F)cccc1F)C(F)(F)F 97080026 FRZLWEKPOJDQRK-CYBMUJFWSA-N 334.244 1.824 30 40 EDEB Cc1nc(C)n(C[C@H]2CN(CCOc3ccccc3C#N)CCO2)n1 72253528 LCLYMFDSBQTTDN-QGZVFWFLSA-N 341.415 1.546 30 40 EDEB C/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NC[C@@H]1CCCO1 95959420 NGRCNJYUKKQTQS-ZDUSSCGKSA-N 335.404 1.326 30 40 EDEB Cc1ccc2cc(C#N)c(N3CCN(S(C)(=O)=O)CC3)nc2c1 35289456 ODRHDKOEWUCVGL-UHFFFAOYSA-N 330.413 1.497 30 40 EDEB COCCc1noc(CC2CCN(c3nc(C)cc(C#N)n3)CC2)n1 528119025 KLLUTYSMJMIFIW-UHFFFAOYSA-N 342.403 1.688 30 40 EDEB CS(=O)(=O)N[C@H]1CCCN(c2cc(C#N)c3ccccc3n2)C1 97103046 KNIITBKXOIMLDW-ZDUSSCGKSA-N 330.413 1.624 30 40 EDEB Cc1nn(C)c(C)c1C(=O)N1CCC[C@H](Oc2cc(C#N)ccn2)C1 575605758 MNWQYKWJTLXTDH-HNNXBMFYSA-N 339.399 1.987 30 40 EDEB Cc1ccc(S(=O)(=O)OC[C@H]2OCO[C@@H]2[C@H]2OCO[C@H]2C)cc1 5249526 VHTHZOXZJWJYKP-ATGSNQNLSA-N 344.385 1.203 30 40 EDEB C=CCNC(=O)CN(CC)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930038 URENXEKDZGTDBL-UHFFFAOYSA-N 346.836 1.661 30 40 EDEB N#Cc1cnc(N2CCO[C@H](C(=O)N3CCCCC3)C2)c(Cl)c1 1888834372 VOOMCENASIPDGA-AWEZNQCLSA-N 334.807 1.824 30 40 EDEB CC(C)NC(=O)[C@H](C#N)C(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O 101080261 UFTXYPBDSQMOGC-GFCCVEGCSA-N 343.383 1.377 30 40 EDEB Cc1[nH]c(=O)nc(SCC(=O)N[C@H](C)c2ccccc2)c1C#N 32776360 LQRBCOKRLMSSLE-SNVBAGLBSA-N 328.397 1.920 30 40 EDEB COC(=O)N(C)CC(=O)N1CCCN(c2ccccc2C#N)CC1 48220935 JTAZLMURWCZLMS-UHFFFAOYSA-N 330.388 1.295 30 40 EDEB Cc1noc(-c2cccnc2N(C)CCCc2n[nH]c(N)c2C#N)n1 95407716 YVLSNRDKSYYNKS-UHFFFAOYSA-N 338.375 1.686 30 40 EDEB C#CCN1CCN(C(=O)CNc2cccc(NC(=O)CCC)c2)CC1 85273344 KQHVKAHFNSGMOR-UHFFFAOYSA-N 342.443 1.615 30 40 EDEB C[C@@H](C(=O)N1CCN(c2ccc(C#N)cn2)CC1)N1CCCCCC1 74511090 HWIQVLRHTIJCSU-INIZCTEOSA-N 341.459 1.866 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCN(C(=O)Cc2ccccc2Cl)CC1 58325290 AUFVWQYGKQGWDZ-CQSZACIVSA-N 349.862 1.717 30 40 EDEB COc1cccc(/C=N/[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1O 100727053 UWEOHGGBJUDEMP-WRGQDFSISA-N 346.339 1.822 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1NC[C@H]([C@@H]1CCOC1)N1CCOCC1 24203864 GZDQJIAJIRZRSJ-CXAGYDPISA-N 346.387 1.616 30 40 EDEB Cc1csc(CN/C(=N/C2CC2)NC[C@H](O)COCC2CC2)n1 84268314 QBTIZMWQBLNVPR-AWEZNQCLSA-N 338.477 1.437 30 40 EDEB CCNC(=O)NC(=O)[C@@H](C)N1CCN(c2ccc(C#N)cc2F)CC1 58330332 JOUIUVLKZRKWAC-GFCCVEGCSA-N 347.394 1.054 30 40 EDEB C[C@H]1CCCCN1C(=O)CN1CCN(c2ccc(C#N)cn2)CC1 12887219 SXNBVCZIVGLTFA-HNNXBMFYSA-N 327.432 1.476 30 40 EDEB Cn1cc(C2CCN(C[C@H](O)COc3ccc(C#N)cc3)CC2)cn1 97203341 PPSKZLAVWVYQND-SFHVURJKSA-N 340.427 1.911 30 40 EDEB C#CCN(C(=O)c1ncoc1-c1ccco1)[C@H]1CCS(=O)(=O)C1 96459103 SGQRTRFFOHYSFE-NSHDSACASA-N 334.353 1.197 30 40 EDEB CCN1CCN(C2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)C1=O 69531894 BCQXFPAGZARWIF-GOSISDBHSA-N 347.463 1.017 30 40 EDEB C/N=C(\NCCCCCOC)NC[C@@H]1CN(CC(C)C)CCO1 72285638 CWYPKZCJLLHDOO-MRXNPFEDSA-N 328.501 1.325 30 40 EDEB Cc1ccc(S(=O)(=O)OC[C@H]2CCCCN2CC(=O)O)cc1 79390436 QLBWAENPTWWCAQ-CYBMUJFWSA-N 327.402 1.639 30 40 EDEB CC(/C=N/NC(=S)SCc1ccccc1)=N/NC(N)=S 17063182 UTRNXMRQJSRDEF-RTEVRSITSA-N 325.488 1.989 30 40 EDEB N#C[C@H](C(=O)CN1CCCCCCC1=O)C(=O)NCc1ccccc1 100828014 ZSZJNYTUODOIBX-MRXNPFEDSA-N 341.411 1.804 30 40 EDEB Cc1ccccc1S(=O)(=O)O[C@@H]1NS(=O)(=O)c2ccccc21 1693880 KKDFWTGOOLHBNV-AWEZNQCLSA-N 339.394 1.691 30 40 EDEB in-vitro CCC[C@@H]1CN(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CCO1 108373891 AVIZXHRKYPLLQE-IAGOWNOFSA-N 336.480 1.180 30 40 EDEB Cc1cc(NC(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)no1 12773659 ZEHHSEAEDGGFTG-UHFFFAOYSA-N 334.357 1.259 30 40 EDEB CCC[C@@H](C)NC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 58295602 IQDFDSFECGWNNU-KZULUSFZSA-N 342.399 1.630 30 40 EDEB C#CCN1CCCC[C@@H]1C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 58245476 RSZHLBWMUYPJHE-QGZVFWFLSA-N 348.410 1.752 30 40 EDEB CN1CCN(C(=O)CN(C)c2ccc(C#N)cn2)[C@@H](c2ccccc2)C1 49975481 LXZQYJZLLSVLQJ-GOSISDBHSA-N 349.438 1.905 30 40 EDEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(C)o1 5754792 ZGGAVPDWYGMUCO-OQLLNIDSSA-N 338.345 1.980 30 40 EDEB Cc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2c1c(=O)[nH]c(=O)n2C 6940612 NAXVHAAGILDPJD-CQSZACIVSA-N 337.379 1.947 30 40 EDEB CC1CCC2(CC1)NC(=O)N(CN(CCC#N)C[C@H]1CCOC1)C2=O 71856497 LRHGIPCRCJEBNL-SWKXRBFHSA-N 348.447 1.697 30 40 EDEB N#Cc1ccccc1OCC(=O)N[C@@H]1CCN(CC(F)(F)F)C1=O 78986890 QXZUQMLWXCBXRB-LLVKDONJSA-N 341.289 1.216 30 40 EDEB Cn1ccs/c1=N\C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 42343126 PKDZNMBKIXTCJR-PEZBUJJGSA-N 335.410 1.001 30 40 EDEB CC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(CC#N)cc2)s1 222973413 NJFALDLSCZIPME-UHFFFAOYSA-N 337.386 1.363 30 40 EDEB C#CCN(C)C(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccc(OC)cc1 96113007 ZDFLKMSLNWZTBQ-DLBZAZTESA-N 343.427 1.038 30 40 EDEB biogenic,in-vitro CCOC(=O)c1cn(CCNC(=O)Nc2cccc(C#N)c2)cn1 583651971 XETHVGUXOAYSGF-UHFFFAOYSA-N 327.344 1.753 30 40 EDEB N#Cc1cccc(C(=O)N2Cc3nccn3C[C@H](Cn3cccn3)C2)c1 96188570 VFITVDZGFWRJON-INIZCTEOSA-N 346.394 1.924 30 40 EDEB COc1cc(C#N)ccc1OCCN[C@@H]1CCC[C@@H]1N1CC[C@H](O)C1 591664343 JFEIDRBUSGBVEA-BBWFWOEESA-N 345.443 1.523 30 40 EDEB COCC(=O)NC1(C#Cc2ccc(NC(C)=O)nc2)CCCCC1 12219585 FOEJANPZEUXBHJ-UHFFFAOYSA-N 329.400 1.857 30 40 EDEB N#Cc1ccc(OC[C@@H](O)CN2CCN(C[C@H]3CCCO3)CC2)cc1 32768648 HSVDDROCRFSAOM-PKOBYXMFSA-N 345.443 1.095 30 40 EDEB Cc1nc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cs1 42125272 QSEIJTRSUAHDPW-UHFFFAOYSA-N 330.413 1.877 30 40 EDEB Cc1cc(NC(=O)CN2CCN(Cc3ccccc3C#N)CC2)no1 29595926 LZBIJJJFRFQSBY-UHFFFAOYSA-N 339.399 1.611 30 40 EDEB N#C[C@@]1(NC(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)CCSC1 67137049 SBSILDNRPUHSSU-AWEZNQCLSA-N 344.356 1.305 30 40 EDEB N#C[C@@H](NC(=O)[C@@H]1CC(=O)N(C2CC2)C1)c1cnn(-c2ccccc2)c1 68399024 KTILRVSIMXUSAJ-CXAGYDPISA-N 349.394 1.564 30 40 EDEB N#Cc1ccc(N2CCN(C(=O)CN3CCc4ccccc43)CC2)nc1 71821690 MAWKYPNSUGDBER-UHFFFAOYSA-N 347.422 1.665 30 40 EDEB Cc1cnn(C2CN(CC(=O)N(CCC#N)Cc3ccco3)C2)c1 70015953 WIPIIOOJDZGGIE-UHFFFAOYSA-N 327.388 1.584 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(Cc2nc(C)c3ccccc3n2)c1 84068122 TVOQKTDQSNPROS-UHFFFAOYSA-N 332.363 1.511 30 40 EDEB CS(=O)(=O)Nc1nc(CC(=O)Nc2cccc(C#N)c2)cs1 29974360 QAMWZLSPLXAKBA-UHFFFAOYSA-N 336.398 1.567 30 40 EDEB CCCCCN1CNC(=NS(=O)(=O)c2ccc(Cl)cc2)NC1 30874806 DDDQKCOCXVNTQK-UHFFFAOYSA-N 344.868 1.985 30 40 EDEB Cc1nc(-n2cccc2)sc1C(=O)NCC#CCN1CCOCC1 75164818 GNJQCMSNNYWYBN-UHFFFAOYSA-N 344.440 1.308 30 40 EDEB C#CC[N@+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H](O)C2 252460984 JQICIHDXPAIITB-XCHJYWCCSA-N 344.431 1.050 30 40 EDEB biogenic C=CCOc1ccccc1C(=O)N1CCN(c2n[nH]c(C)n2)CC1 585130570 VATKHZNVJLJBOD-UHFFFAOYSA-N 327.388 1.640 30 40 EDEB C#C[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1NC[C@@H](CC)CCO 1615053379 KIKUIKABJPIUDF-KGLIPLIRSA-N 349.456 1.679 30 40 EDEB C#CCN(Cc1ccc(F)cc1)C(=O)NCCN1C(=O)CSC1=O 78441139 NREFJLFVQRNQMX-UHFFFAOYSA-N 349.387 1.666 30 40 EDEB C=CCNC(=O)NC(=O)CSc1nc2ccccc2n1CCOC 12532386 LGDRMIDMEKPHCN-UHFFFAOYSA-N 348.428 1.787 30 40 EDEB CC[C@H]1CN(CC(=O)Nc2sccc2C#N)CCN1C[C@H](C)O 107351122 DIIWSCVLPLYXAJ-JSGCOSHPSA-N 336.461 1.335 30 40 EDEB CC[C@@]1(C)NC(=O)N(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)C1=O 9502260 ANIFHTMXNFGYKB-MGPLVRAMSA-N 330.344 1.077 30 40 EDEB COc1cc(/C=N/Nc2nnn[nH]2)ccc1OC(=O)c1cccs1 4543770 DHXBJCOVVDIHSI-OVCLIPMQSA-N 344.356 1.935 30 40 EDEB Cc1cc(C)n(C2CN(CC(=O)N(CCC#N)Cc3ccco3)C2)n1 71880603 MKXIZNLNFYYNOE-UHFFFAOYSA-N 341.415 1.892 30 40 EDEB N#Cc1ccc(F)c(CNC(=O)Nc2cccnc2-n2cncn2)c1 76070254 DBZYZNBNOTWEMB-UHFFFAOYSA-N 337.318 1.995 30 40 EDEB C=C(C)CN(CC)C(=O)[C@@H](NS(=O)(=O)c1cccs1)[C@@H](C)O 76020183 ZSKABSVTYJXGCO-YPMHNXCESA-N 346.474 1.200 30 40 EDEB COC(=O)CN1C(=O)N/C(=C/c2cn(CC#N)c3ccccc23)C1=O 408547861 AJYVGWBKDVIFAZ-MDWZMJQESA-N 338.323 1.231 30 40 EDEB N#Cc1ccc(C(F)(F)F)nc1N1CCC[C@H](S(N)(=O)=O)C1 96406512 DLQZRBZJDSZIJN-VIFPVBQESA-N 334.323 1.229 30 40 EDEB COCCN(CCC#N)S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl 69737817 NCQIUXNGNDRDNJ-UHFFFAOYSA-N 347.780 1.799 30 40 EDEB Cc1cc(N2C[C@H]3CN(c4ncccc4C#N)C[C@@H]3C2)n2ncnc2n1 2086865312 ITDZUXCAXIKORT-GJZGRUSLSA-N 346.398 1.272 30 40 EDEB C[C@@H](NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)c1ccccc1 31456010 CSPSOESCDQUBDV-GFCCVEGCSA-N 338.367 1.094 30 40 EDEB C=CCN(CC=C)C[C@@H](O)COc1ccc(C(=O)OC)cc1OC 40461081 DSNXZGYWLVQDTB-OAHLLOKOSA-N 335.400 1.896 30 40 EDEB C#CCNC(=O)[C@@H](C)Sc1nc(-c2ccc(OC)cc2OC)n[nH]1 58295025 PFWHQRCRKPWKHD-SNVBAGLBSA-N 346.412 1.719 30 40 EDEB Cn1cc([C@@]2(C)CN(c3ccc([N+](=O)[O-])c(C#N)c3)CCO2)cn1 97145136 GSDNJPLYUHSJJD-MRXNPFEDSA-N 327.344 1.952 30 40 EDEB C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1cccnc1 4478003 ZQHABFDSDONXPT-CPNJWEJPSA-N 338.419 1.913 30 40 EDEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccncc1 6812716 GJBMAWFZEFHANN-IDTYTIONSA-N 341.367 1.658 30 40 EDEB C=CCN1CCOC[C@@]2(C1)CN(Cc1ccc(OC)cc1)CCO2 96049793 MDYXREDQPJRPHY-LJQANCHMSA-N 332.444 1.784 30 40 EDEB C=CCOC[C@@H]1CN(S(=O)(=O)c2ccccc2)Cc2nccn2C1 96187851 PSLKEKPOVPCWHU-HNNXBMFYSA-N 347.440 1.906 30 40 EDEB C=CCNC(=O)c1ccc(NC[C@H]2CN3CCCC[C@@H]3CO2)nc1 90145977 DJYHIXMBKIWSCC-CVEARBPZSA-N 330.432 1.663 30 40 EDEB C[C@H]1c2nc(C(=O)N(C)C)cn2CCN1C(=O)c1cccc(C#N)c1 585096631 WKYRCOZEHUOTNR-LBPRGKRZSA-N 337.383 1.674 30 40 EDEB CS[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc(CNC(C)=O)cc1 48492079 KNXLHFYABAGLQA-VIFPVBQESA-N 330.431 1.719 30 40 EDEB N#CC1(C(=O)N2C[C@H]3OCC[C@H]3[C@H](C(=O)N3CCCC3)C2)CCCC1 1565546100 VPSPOIAFOWGLOR-ARFHVFGLSA-N 345.443 1.556 30 40 EDEB N#Cc1ccc(NC(=O)CSc2nc(C(=O)O)cc(=O)[nH]2)cc1 30952960 QQPKMVVOSFZRQD-UHFFFAOYSA-N 330.325 1.071 30 40 EDEB N#Cc1cccc(CNC(=O)CN2C(=O)CCOc3ccccc32)c1 40498572 MXZTYNLRRSQIRR-UHFFFAOYSA-N 335.363 1.990 30 40 EDEB N#Cc1ccc(OC[C@H](O)CN2CCN(C[C@H]3CCCO3)CC2)cc1 32768646 HSVDDROCRFSAOM-IEBWSBKVSA-N 345.443 1.095 30 40 EDEB N#Cc1c[nH]c(C(=O)N2C[C@H]3OCCN(Cc4ccccc4)[C@@H]3C2)c1 107519414 NAZXMYHUZILOPY-QZTJIDSGSA-N 336.395 1.612 30 40 EDEB COc1ccccc1NC(=O)/C(=C\NC(=S)C(N)=S)C(C)=O 104305478 FKEAMLDWEGEDEQ-CLFYSBASSA-N 337.426 1.310 30 40 EDEB CCOc1ccc([C@H]2[C@]3(C#N)[C@]4(N=C(N)[C@@]23C#N)OCCS4)cc1 103026569 IBLROMSLRFYUTQ-SIXLDLHFSA-N 340.408 1.990 30 40 EDEB COc1ccccc1OCc1ccc(C(=O)/N=C2/N=C(O)CN2)o1 58331482 COPPXDUKJDJGAA-UHFFFAOYSA-N 329.312 1.923 30 40 EDEB N#Cc1ccc(OC[C@@H](O)Cn2cnc3ccsc3c2=O)cc1 10768509 QHGWRYUQGSMHPE-LBPRGKRZSA-N 327.365 1.770 30 40 EDEB CN(CCCc1n[nH]c(N)c1C#N)c1nnc(-c2ccccn2)s1 97137145 VEPWEAPNJLVBDT-UHFFFAOYSA-N 340.416 1.846 30 40 EDEB C[C@@H](CCN1CCCC1=O)NC(=O)NCc1cc(C#N)ccc1F 72304214 NZOQXTBIBGFTKX-LBPRGKRZSA-N 332.379 1.898 30 40 EDEB N#Cc1ccnc(N2CCN(Cc3nc4ccccc4[nH]c3=O)CC2)c1 97201339 OOPSOOROOAAQIY-UHFFFAOYSA-N 346.394 1.512 30 40 EDEB CN(CC(=O)Nc1ccn(Cc2cccnc2)n1)c1ccc(C#N)cn1 69586685 LNGZXXABXQRJOO-UHFFFAOYSA-N 347.382 1.668 30 40 EDEB C#CCn1c(=O)nc2n1C(=O)N(c1ccc(Br)cc1)C2 36352767 ZVQLLQAEQHNTKQ-UHFFFAOYSA-N 333.145 1.429 30 40 EDEB C=CCOc1c(CC=C)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC 409069375 KPBCXERUDDEBCV-UHFFFAOYSA-N 342.351 1.738 30 40 EDEB COCCOc1cccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)c1 48310491 PKEYZZJGXIYPFN-DKRLNXSXSA-N 330.336 1.940 30 40 EDEB CCOc1ccc(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)cn1 225802474 KGUDSAMXSAWCMP-ZDUSSCGKSA-N 339.355 1.435 30 40 EDEB CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccc(C#N)cc1 96186219 KXDYXLFVDIJXBA-IAGOWNOFSA-N 340.427 1.325 30 40 EDEB CN(c1cccc(C#N)c1)[C@@H]1CCN(C(=O)[C@@]2(C)CCC(=O)NC2)C1 585126268 UTRNOILERMDLAF-APWZRJJASA-N 340.427 1.512 30 40 EDEB CCOCCN1CCN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)C[C@@H]1CC 283880255 VDZWIVARZKLUBV-AWEZNQCLSA-N 347.419 1.986 30 40 EDEB C[C@]1([C@@H]2CCCN(CCOc3ccc(C#N)cc3)C2)NC(=O)NC1=O 72300823 SMQYWJVCKKFNNT-RDTXWAMCSA-N 342.399 1.247 30 40 EDEB C#CCN(CC(=O)NCC(=O)N1CCCC1)[C@@H]1CCc2ccccc21 52845933 LQLKLUPZIZPSLY-GOSISDBHSA-N 339.439 1.348 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 4295703 KZUBXBGKDKMCLD-JMTOIOOESA-N 344.845 1.961 30 40 EDEB C=CCNC(=O)c1cn(C[C@H]2CC(=O)N(Cc3ccccc3)C2)nn1 1888860414 AUSNGSZSBXYQHP-HNNXBMFYSA-N 339.399 1.243 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](C)N1CCCC1 52641321 AOACXUXLFQAVRX-LBPRGKRZSA-N 330.432 1.397 30 40 EDEB COc1ccc(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cc1OC 42304309 WSCFYMUKVYGMTP-UHFFFAOYSA-N 346.364 1.694 30 40 EDEB C=CCN1C(=O)NC(=O)[C@H]([C@@H](O)c2cccc(Cl)c2Cl)C1=O 1461671 ZAECQWRKNJVNQQ-ONGXEEELSA-N 343.166 1.907 30 40 EDEB C=CCNC(=O)[C@@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 113941458 KRQZMJBIGAVKPU-SNVBAGLBSA-N 346.836 1.805 30 40 EDEB CCCC/N=C(/NCCCCN1CCOCC1)NC[C@H]1CCCO1 71905210 DCWRUSCQMZDJHI-QGZVFWFLSA-N 340.512 1.613 30 40 EDEB N#Cc1ccc([C@@H](C(N)=O)N2CCCC[C@@H]2CN2CCOCC2)cc1 95430722 NJYPDVIVEGWJJI-MSOLQXFVSA-N 342.443 1.271 30 40 EDEB Cc1cc(NC(=O)CN2CC[C@H](CNc3ccc(C#N)cn3)C2)no1 65474117 NDVGBSBKBDFSOY-CQSZACIVSA-N 340.387 1.622 30 40 EDEB COC(=O)COc1ccc(/C=N\c2ccc(S(N)(=O)=O)cc2)cc1 408819103 WSDFIJLNARAZIV-ZDLGFXPLSA-N 348.380 1.636 30 40 EDEB C=CCNS(=O)(=O)c1ccc(NC[C@@H]2CCCO2)c(C(=O)O)c1 217569374 HJKBQVIFISOVAO-NSHDSACASA-N 340.401 1.440 30 40 EDEB CS(=O)(=O)N[C@@H]1CCCN(c2nc3c(cc2C#N)CCCC3)C1 97103033 VMCQSGKHKOEZFN-CQSZACIVSA-N 334.445 1.350 30 40 EDEB CC(C)N1CC2(CN(C(=O)Cc3ccc(C#N)cc3)C2)c2nccnc21 1565555502 JACKBJRMRDTPCL-UHFFFAOYSA-N 347.422 1.899 30 40 EDEB CC(C)CCN1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1 30874929 HDDRGDNGXWFFNB-UHFFFAOYSA-N 328.413 1.326 30 40 EDEB Cc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)cc1 35225614 KYIPDLGKGDDMFL-NVMNQCDNSA-N 340.387 1.759 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2ccco2)c1 14701520 HILYMTBQEOFYDD-LBPRGKRZSA-N 332.381 1.682 30 40 EDEB COCCN(Cc1cccnc1)S(=O)(=O)c1ccc(F)c(C#N)c1 66578250 SYNSUHGBVWMYBJ-UHFFFAOYSA-N 349.387 1.930 30 40 EDEB CC(C)S(=O)(=O)NC[C@H]1CCCN(C(=O)C#Cc2ccccc2)C1 95406164 OUQXANAVBOQDAZ-QGZVFWFLSA-N 348.468 1.605 30 40 EDEB C=CCNC(=S)Nc1nc(N2CCOCC2)cc(C(F)(F)F)n1 225925992 MUNRUGOFBIBPBR-UHFFFAOYSA-N 347.366 1.804 30 40 EDEB CN(Cc1cnccn1)/C(O)=N/C1CCN(c2nccs2)CC1 329795089 CNNPTCWCDVYXFP-UHFFFAOYSA-N 332.433 1.948 30 40 EDEB N#Cc1ccc(CN2CC[C@H](NC(=O)c3cscn3)C2=O)cc1 192128854 BSPSAJRHTCPSEL-ZDUSSCGKSA-N 326.381 1.546 30 40 EDEB COc1cccc(N2C[C@@]3(CCN(C(=O)C4(C#N)CC4)C3)CC2=O)c1 96238965 QAWLKTTVIRBPRU-SFHVURJKSA-N 339.395 1.954 30 40 EDEB COC(=O)C1=C(C)N/C(=N\C#N)N[C@H]1c1ccc(OC)cc1OC 96305678 XMZNHBUXLBYCNP-AWEZNQCLSA-N 330.344 1.222 30 40 EDEB C#CCCCC(=O)Nc1ncc(S(=O)(=O)NC(C)(C)C)s1 585125681 AZNZPGXFFDOTDF-UHFFFAOYSA-N 329.447 1.962 30 40 EDEB CC/N=C1/O[C@]2(CN(Cc3cc[nH]n3)CC[C@@H]2O)CN1CC(C)C 257205408 AYWURAYCLZVISB-XFFRXGOTSA-N 335.452 1.079 30 40 EDEB Cc1cc(CN2CCC(OCC#CCN3CCN(C)CC3)CC2)on1 1889078113 WKZLAQAZNOSSNJ-UHFFFAOYSA-N 346.475 1.215 30 40 EDEB N#Cc1ccc(N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)nc1 12871032 GLFYYTCECRDTMY-UHFFFAOYSA-N 346.394 1.283 30 40 EDEB CC[C@H]1CN(C(=O)COc2cccc(C#N)c2)C[C@@H]1N1CCOCC1 84735872 ARNMNTFVYKIANT-WMZOPIPTSA-N 343.427 1.506 30 40 EDEB Cc1nnc(S)n1/N=C/c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 2790285 YTMOBJHUUYSERT-LHHJGKSTSA-N 333.333 1.503 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)C[C@H]2CCCO2)CC1 47091548 ARWUEIDPCRHNIE-CYBMUJFWSA-N 330.388 1.641 30 40 EDEB Cc1cc(=O)oc2cc(Oc3c(C#N)c(=O)n(C)c(=O)n3C)ccc12 14206307 NOQIBNHHHIAEAQ-UHFFFAOYSA-N 339.307 1.163 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)c2ccc(-n3ccnn3)cc2)CC1 90012376 KABULBNABSOPET-KRWDZBQOSA-N 338.415 1.573 30 40 EDEB COc1ccc(CN2C[C@@H](C(=O)NC3(C#N)CCC3)CC2=O)cc1 69451940 HQVLCMHITCDSQD-AWEZNQCLSA-N 327.384 1.606 30 40 EDEB C=CCN(C(=O)[C@H](C)Oc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1 69742078 IONUSMRKJBNETR-ZFWWWQNUSA-N 348.424 1.527 30 40 EDEB O=c1c2ccccc2nc(O)n1N=Cc1cc(O)ccc1[N+](=O)[O-] 409354904 ANPYWVPBLDOTKY-UHFFFAOYSA-N 326.268 1.598 30 40 EDEB N#Cc1cccc(NS(=O)(=O)c2cnn(-c3ccccn3)c2)c1 72239035 HGBAAHXKKBKABC-UHFFFAOYSA-N 325.353 1.940 30 40 EDEB CN(C)C(=O)N1CCO[C@@]2(CCCN(c3cccc(C#N)n3)C2)C1 96226439 ZQUYYSIZHDWHTC-QGZVFWFLSA-N 329.404 1.306 30 40 EDEB C[C@@H](NC(=O)NCCNc1cccc(F)c1C#N)c1nncn1C 46961681 AQDIPDGEBRLJIH-SNVBAGLBSA-N 331.355 1.298 30 40 EDEB N#Cc1ccc(CN2CCC[C@@H](C(=O)N3CCOCC3)C2)c(F)c1 54994385 KIBWFPONDMKFLZ-MRXNPFEDSA-N 331.391 1.768 30 40 EDEB CC(C)S(=O)(=O)CC(=O)Nc1cc(C#N)cc(Br)n1 585125117 HKZHOVGWQLNYJX-UHFFFAOYSA-N 346.206 1.477 30 40 EDEB COc1ccc2c(c1)/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(=O)N2 12465492 ABQOERGIRLRNDV-UHFFFAOYSA-N 345.380 1.638 30 40 EDEB CCOC(=O)/C(C(N)=O)=C(\OC)C(=O)CC(=O)c1ccc(C)cc1 100092742 LNCFRDHEJANIEG-PFONDFGASA-N 333.340 1.086 30 40 EDEB COCCN1C[C@@H](C(=O)[C@H](C#N)C(=O)c2ccc(C)s2)CC1=O 100871562 CDKLMCICXCTILA-RYUDHWBXSA-N 334.397 1.443 30 40 EDEB CCOC(=O)/C(C#N)=N\Nc1cc(C(=O)OC)cc(C(=O)OC)c1 4480195 YFPLJLCFJJOKFN-PDGQHHTCSA-N 333.300 1.114 30 40 EDEB COc1ccc(S(=O)(=O)N/N=C(/C)c2ccncc2)cc1OC 15934525 YTKCKZKVBCFFKR-BOPFTXTBSA-N 335.385 1.801 30 40 EDEB COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cccnc3)C2=O)c1 408529027 ZPLMXJMVRCSENB-AWEZNQCLSA-N 338.323 1.692 30 40 EDEB CN(C)[C@@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)c1ccccc1 71841336 BIDOVQPSEYZZAC-LJQANCHMSA-N 349.438 1.905 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2ccco2)cc1 8755679 JMSHTMXHLMJUMJ-LBPRGKRZSA-N 332.381 1.682 30 40 EDEB CN(CC#N)S(=O)(=O)c1cc(Br)cc([N+](=O)[O-])c1 97114273 YSPQHAQQGHJUKC-UHFFFAOYSA-N 334.151 1.501 30 40 EDEB CC/N=C(/NCc1ccn(-c2ccccc2)n1)NCc1nc(C)no1 95974950 UHUHYMHXVCFXCZ-UHFFFAOYSA-N 339.403 1.819 30 40 EDEB N#CC1CCN(C(=O)[C@@H]2COCC(=O)N2Cc2ccccc2)CC1 89834774 WIMYRIYDJGVVRK-INIZCTEOSA-N 327.384 1.176 30 40 EDEB N#CCOc1ccccc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 409088217 WEXFRGIUGUSQRR-KVCDYDJISA-N 347.374 1.976 30 40 EDEB C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCC 409071970 TVPDFZDNSISKQX-UHFFFAOYSA-N 346.408 1.737 30 40 EDEB C[C@@H](C#N)CNC(=O)c1ccc(S(=O)(=O)CC(F)(F)F)cc1 74363104 GCDXXJUBORVUGT-VIFPVBQESA-N 334.319 1.912 30 40 EDEB C#CC[C@H](CC)NC(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 87124001 ZLHSVSDXZCVYSZ-HOTGVXAUSA-N 334.464 1.126 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2ccc3nccnc3c2)C1 225801829 RTQGIRVTRYPVAT-CYBMUJFWSA-N 346.350 1.585 30 40 EDEB CC(C)NS(=O)(=O)c1cc(C#N)ccc1N1CC[C@H](N(C)C)C1 225511761 QSTPVXIBRFYJHE-AWEZNQCLSA-N 336.461 1.385 30 40 EDEB C#CCN(C(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1)C1CSC1 585127215 SXECKSOHLCJQBN-UHFFFAOYSA-N 348.380 1.962 30 40 EDEB N#Cc1cccnc1N1CCN(C(=O)c2ccc(C(=O)O)nc2)CC1 1601128343 NDIAZFNAFPMGCE-UHFFFAOYSA-N 337.339 1.009 30 40 EDEB Cc1nc(CN2CCC[C@@H](NCCOc3cccc(C#N)c3)C2)no1 75130874 LXFXCIHBMBOHDS-MRXNPFEDSA-N 341.415 1.883 30 40 EDEB COC(=O)c1ccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc1 6363925 SAWYWXDAWAFRBJ-RQZCQDPDSA-N 329.360 1.695 30 40 EDEB N#Cc1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cn1 267423901 VCNKEKMGPOCUIZ-UHFFFAOYSA-N 328.397 1.464 30 40 EDEB Cn1c(NC(C)(C)CCc2ccccc2)c(C#N)c(=O)n(C)c1=O 79099027 RNLFDLFXSDYJTQ-UHFFFAOYSA-N 326.400 1.779 30 40 EDEB COC(=O)C1=C(C(C)=O)[C@H](c2ccc(OC)cc2)N2NN=NC2=N1 2503036 AREZIGDBGCEXEH-ZDUSSCGKSA-N 329.316 1.309 30 40 EDEB COC(=O)c1ccc(S(=O)(=O)N(C)C[C@@H](C)C#N)c(Cl)c1 58281028 KFFLQELHQQPHJX-VIFPVBQESA-N 330.793 1.907 30 40 EDEB CN1CCN(c2cc(CNC(=O)c3cccc(C#N)c3)ccn2)CC1 48325314 VNPWYRHOOFVGTK-UHFFFAOYSA-N 335.411 1.635 30 40 EDEB N#Cc1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1Cl 6944182 MIACLRLDGYYCCZ-UHFFFAOYSA-N 339.742 1.955 30 40 EDEB COc1cc(C#N)ccc1OCC(=O)N[C@@H](C)C(=O)NC1CCCC1 68229362 JKDCHMDQHPOCIB-LBPRGKRZSA-N 345.399 1.509 30 40 EDEB Cc1nc(C)n(C[C@@H]2CCCN2CC(=O)Nc2sccc2C#N)n1 69490896 QVFWEVWIXYTXEO-AWEZNQCLSA-N 344.444 1.931 30 40 EDEB CCOCCN1CCN(CC(=O)NC2(C#N)CCCCCC2)CC1 69698065 QNUPJXGDQAIWPM-UHFFFAOYSA-N 336.480 1.373 30 40 EDEB Cc1nc(C)n(C[C@H]2CCCCN2CCC(=O)N(CC#N)CC#N)n1 69877286 NCQTUPXBZBPVER-MRXNPFEDSA-N 343.435 1.015 30 40 EDEB Cc1nccc(N2CCN(C(=O)NCC#Cc3ccccc3)CC2)n1 97136604 KYHFOVYOIICECM-UHFFFAOYSA-N 335.411 1.668 30 40 EDEB Cc1c(/C(O)=N/S(C)(=O)=O)nnn1-c1ccc(OC(C)C)cc1 67001064 PPCSIICBCQJJGO-UHFFFAOYSA-N 338.389 1.627 30 40 EDEB CCNC(=S)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 409371805 IFQVJMWTBCXREF-WLRTZDKTSA-N 347.194 1.881 30 40 EDEB CS(=O)(=O)/N=C(\O)[C@H]1CSCN1C(=O)c1ccc(Cl)cc1 78445752 YNLYRTGDKHJZMA-SNVBAGLBSA-N 348.833 1.771 30 40 EDEB C=CCN(CC(=O)NC1CCC2(CC1)OCCO2)CC(F)(F)F 79027968 DHADFFMCVSUIGL-UHFFFAOYSA-N 336.354 1.839 30 40 EDEB C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2cnsn2)cc1 43691432 CPPVJMKTWBSMNY-UHFFFAOYSA-N 326.359 1.456 30 40 EDEB N#CCc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1 223027874 DUDDNGKOOGTVNH-UHFFFAOYSA-N 329.337 1.988 30 40 EDEB CN(c1cccc(C#N)c1)[C@H]1CCN(S(=O)(=O)c2cccnc2)C1 585139369 NUJLYDZGKMGELF-INIZCTEOSA-N 342.424 1.853 30 40 EDEB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C#N)cc2NCCO)C1 1615046375 AVAMDZOMRHYCOI-STQMWFEESA-N 337.445 1.629 30 40 EDEB C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2O 257517730 PXLVZESUZUOWAJ-WPJZCWHGSA-N 348.439 1.405 30 40 EDEB biogenic COc1cccc(NC(=O)CSc2nc(=O)[nH]c(C)c2C#N)c1 32776345 AIMHIZGBVAMKSR-UHFFFAOYSA-N 330.369 1.689 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2cc(=O)oc3cc(C)ccc23)c1=O 10851856 KHDXFUGRFWUVRX-UHFFFAOYSA-N 337.335 1.365 30 40 EDEB C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3521245 UZLIMIQGWVNJLL-LLVKDONJSA-N 345.380 1.612 30 40 EDEB C#CCOc1ccc(CCNC(=O)CNC(=O)CC(C)(C)C)cc1 65620712 RKENJSLASSEFDZ-UHFFFAOYSA-N 330.428 1.910 30 40 EDEB C[C@@H](C(=O)Nc1sccc1C#N)N1CCN(C(=O)C2CC2)CC1 14242893 CAXXJVGMSHDUND-NSHDSACASA-N 332.429 1.501 30 40 EDEB C=CCNc1ncc2c(=O)n(-c3ccccc3OC)c(O)nc2n1 67263792 AHDFXSPSJCTGNI-UHFFFAOYSA-N 325.328 1.488 30 40 EDEB CC(=O)c1cnn(CN2CCCN(c3ncccc3C#N)CC2)c1C 71792412 AKNFPSCRENCBMM-UHFFFAOYSA-N 338.415 1.831 30 40 EDEB COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2cc(C)ccc2C)S1 7882770 KITBZMMCISWXOE-CYBMUJFWSA-N 335.429 1.866 30 40 EDEB Cc1nc(CN2CCC[C@H](Nc3nnc(C)c(C)c3C#N)C2)no1 69924193 TZEXEPVAWJBYFM-ZDUSSCGKSA-N 327.392 1.733 30 40 EDEB Cc1cccc2c(N3CCCN(S(C)(=O)=O)CC3)c(C#N)cnc12 71922420 HTENVOYUBIQNJJ-UHFFFAOYSA-N 344.440 1.887 30 40 EDEB Cc1cc(C)n(-c2nnc(C)n2/N=C/c2cccc([N+](=O)[O-])c2O)n1 36007973 HOIIBWRLZZSDJT-LZYBPNLTSA-N 341.331 1.885 30 40 EDEB C=C(Cl)CS(=O)(=O)N1CCNC(=O)[C@H]1c1ccccc1F 195578859 AOZHFZDUJVAERF-GFCCVEGCSA-N 332.784 1.381 30 40 EDEB Cn1cc(C#N)cc1C(=O)OC[C@@H]1CN(Cc2ccccc2)CCO1 83766743 GDBGDSWDEKBJMZ-KRWDZBQOSA-N 339.395 1.955 30 40 EDEB N#Cc1ccc(C(=O)NCC(=O)Nc2cnn(CC(F)F)c2)cc1 96421727 OILATQUKOFIYKR-UHFFFAOYSA-N 333.298 1.388 30 40 EDEB O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(Cl)cc1Cl 19319361 DZVRROOORWBHSJ-UHFFFAOYSA-N 328.223 1.685 30 40 EDEB CCOc1c(Br)cc(/C=N/n2nnnc2N)cc1OC 5335946 RCDQWMFXGZZLJL-MKMNVTDBSA-N 341.169 1.307 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2nc(-c3ccc(F)cc3)no2)c1=O 22748162 BRXRXRRZNXXQBU-UHFFFAOYSA-N 341.302 1.139 30 40 EDEB COc1nc(CNC(=O)c2cccc(C#N)c2)nc(N2CCCC2)n1 575604036 OVUKNBBGKHLODJ-UHFFFAOYSA-N 338.371 1.282 30 40 EDEB C#CCOc1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1OC 9010330 WZFYHGMWWXSHLE-FNORWQNLSA-N 343.295 1.575 30 40 EDEB N#Cc1cccc(CN2CCN(CC(=O)N3CCCCC3)CC2)c1 23267548 HFRFUDPDWWVTGO-UHFFFAOYSA-N 326.444 1.688 30 40 EDEB Cc1nc(CCN/C(=N\CCN2CCOCC2)NC2CC2)cs1 95397046 GINMDQDSKNQQDA-UHFFFAOYSA-N 337.493 1.024 30 40 EDEB N#Cc1ccc(N2CCCN(C(=O)NCCn3ccnc3)CC2)cc1 43311056 ANJSGJTYPQPEOA-UHFFFAOYSA-N 338.415 1.677 30 40 EDEB CCOC(=O)[C@H]1CCCN(C[C@@H](O)COc2ccc(CC#N)cc2)C1 25865964 CMWIJCXELGWJAU-DLBZAZTESA-N 346.427 1.767 30 40 EDEB N#Cc1ccc(NC(=O)COC(=O)[C@@H]2COc3ccccc3O2)cc1 3497912 GRWZDZJLDPWECK-INIZCTEOSA-N 338.319 1.880 30 40 EDEB C=CCNC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N 3530584 FXBAUJXZWCENKM-UHFFFAOYSA-N 349.416 1.070 30 40 EDEB O=C1/C(=C\c2cccc(O)c2)N(CCO)S(=O)(=O)c2ccccc21 13732140 ILZRMIXJTFYFFW-RVDMUPIBSA-N 345.376 1.613 30 40 EDEB O=c1[nH]nc(N/N=C2\C(O)=Nc3c(Cl)cc(Cl)cc32)c(=O)[nH]1 6423758 YUOIUNUEOFTZLF-UHFFFAOYSA-N 341.114 1.183 30 40 EDEB COC(=O)c1sc(NS(=O)(=O)c2cccc(C#N)c2)nc1C 66250264 XOOJUVVTDYHXCP-UHFFFAOYSA-N 337.382 1.911 30 40 EDEB COC(=O)[C@H]1C/C(=N/NS(=O)(=O)c2ccc(C)cc2)CS1 15894590 VGKIKKAUAYTEOT-XTCQQWIJSA-N 328.415 1.308 30 40 EDEB CN(C/C(O)=N/c1nc(-c2ccccc2F)n[nH]1)S(C)(=O)=O 71890771 VDDQVIKJUSHCNP-UHFFFAOYSA-N 327.341 1.090 30 40 EDEB C=CCOc1ccc(C(=O)NCc2nnnn2CCCC)cc1OC 71910595 BJNCHWBNIVHBLP-UHFFFAOYSA-N 345.403 1.977 30 40 EDEB Cc1cc(NC(=O)CN2CCN(c3ccc(C#N)cc3F)CC2)on1 69348047 UARHJPUOBDTTAH-UHFFFAOYSA-N 343.362 1.755 30 40 EDEB COc1nc(N/N=C\c2ccc(F)cc2)nc(N2CCOCC2)n1 33921158 JMZAJWRIGQMBBH-YVLHZVERSA-N 332.339 1.302 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2cc(C3CC3)on2)C1 225800895 RBZPCTXXJXKXGA-LLVKDONJSA-N 325.328 1.507 30 40 EDEB Cc1nc(N2CCN([C@@H]3CCNC(=O)CC3)CC2)c(Cl)cc1C#N 569781349 VXHBVTXVXPSPGY-AWEZNQCLSA-N 347.850 1.706 30 40 EDEB COCCN1CCC[C@@H]1C/N=C(/O)N1CCC[C@@H](c2ncc[nH]2)C1 329424778 GORFUKMZFZTXGJ-HUUCEWRRSA-N 335.452 1.614 30 40 EDEB C#CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccc(Cl)cc1 96113142 YDTTZUKEDWVHFW-LSDHHAIUSA-N 333.819 1.341 30 40 EDEB biogenic,in-vitro CSC[C@H]1CCCN1CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1 91594510 CDLLQJLAOZMJHO-CVEARBPZSA-N 338.521 1.506 30 40 EDEB Cc1nn(C)c(C)c1C(=O)N1CCC[C@@H](Oc2cc(C#N)ccn2)C1 575605760 MNWQYKWJTLXTDH-OAHLLOKOSA-N 339.399 1.987 30 40 EDEB CC(C)c1nc(CN(C)[C@H]2CCN(CCn3cc(C#N)cn3)C2)no1 76047417 RCIHCXMNNIKDRI-HNNXBMFYSA-N 343.435 1.467 30 40 EDEB Cc1nc2ccc(N3CCN(c4ccc(C#N)nc4)CC3)nn2c1C 2087018086 ZNHQVQJQCINHRW-UHFFFAOYSA-N 333.399 1.939 30 40 EDEB Cc1noc([C@@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)n1 40556010 RVKJNHFKEBSNDX-CYBMUJFWSA-N 332.385 1.818 30 40 EDEB COC1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1 55208511 UFWRWJDOYUXGQO-UHFFFAOYSA-N 328.416 1.807 30 40 EDEB CCC(CC)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 58215275 VZUWJQQREARJBJ-SFHVURJKSA-N 342.399 1.630 30 40 EDEB COCCOc1ccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)c(C)c1 48354489 QBZFOUYLMFOPRN-UHFFFAOYSA-N 344.371 1.033 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(CC(=O)NCCC2=CCCCC2)c1 65564931 RTPRAMMFKBLBHC-UHFFFAOYSA-N 341.411 1.218 30 40 EDEB Cc1cnn(C2CN(C[C@@H](O)COc3ccc(CC#N)cc3)C2)c1 72253997 YAEYZBOFIBRFFZ-QGZVFWFLSA-N 326.400 1.554 30 40 EDEB N#CCn1c(CN2CCc3cncnc3C2)nc2ccccc2c1=O 69877057 AJPZSJALBGOZNG-UHFFFAOYSA-N 332.367 1.268 30 40 EDEB COc1ccc(/C(N)=N/OC(=O)COc2ccccc2OC)cc1 18285227 OVFHTWKRLNDDGE-UHFFFAOYSA-N 330.340 1.946 30 40 EDEB N#Cc1cccnc1NS(=O)(=O)c1cnn(Cc2ccccc2)c1 97164892 AJAJIFAEBGEYMH-UHFFFAOYSA-N 339.380 1.999 30 40 EDEB OC(=Nc1ccnc(OCC(F)(F)C(F)F)c1)N1CC[C@H](O)C1 330678032 BXDWGXMRUIJPKL-VIFPVBQESA-N 337.273 1.973 30 40 EDEB CC(C)CC[C@@H](C)NS(=O)(=O)CCOC1(C#N)CCOCC1 1616030538 CGISQJTYOXMZGM-CQSZACIVSA-N 332.466 1.820 30 40 EDEB N#CC[n+]1c(CNS(=O)(=O)c2ccccc2)cn2ccsc21 12575478 HZSHQHYEOSZYST-UHFFFAOYSA-N 333.418 1.290 30 40 EDEB C=CCNC(=O)CN(CC)S(=O)(=O)c1ccc(OC)c(C)c1 19929574 XFVJDQGEMAQZGP-UHFFFAOYSA-N 326.418 1.316 30 40 EDEB COC(=O)C1=CC(=O)C=C(OC)[C@@]12Oc1cc(C)cc(OC)c1C2=O 15200229 KMZYINVXZDQCKC-SFHVURJKSA-N 344.319 1.530 30 40 EDEB biogenic C=CCN1/C(=N/C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 5302690 YRDMQMYZBWPXRE-CRQJOFGKSA-N 342.486 1.850 30 40 EDEB O=S1(=O)OCCOS(=O)(=O)C1Cc1cccc2ccccc12 1644430 SZWOQRXRMVSHAU-UHFFFAOYSA-N 342.394 1.415 30 40 EDEB CN(C)C(=O)Cc1ccccc1NCC(=O)NC1(C#N)CCCC1 58155113 NRPYYEAVDJESOQ-UHFFFAOYSA-N 328.416 1.682 30 40 EDEB N#CCCN(CCC#N)C(=O)COc1cc(Cl)ccc1C(N)=O 58183832 MHNPRDSEIAUMOM-UHFFFAOYSA-N 334.763 1.474 30 40 EDEB CN(CCC#N)C(=O)CN1CCN(C(=O)CCc2ccccc2)CC1 58265958 IUOJREWSEGFADU-UHFFFAOYSA-N 342.443 1.135 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-n2cnnn2)cc1 6553693 IASOMPKJDSZPMM-LBPRGKRZSA-N 334.339 1.940 30 40 EDEB N#CC1(C#N)N[C@H](c2cccnc2)C(C#N)(C#N)N[C@H]1c1cccnc1 22874665 BBHKXLCESJQZKQ-IYBDPMFKSA-N 340.350 1.024 30 40 EDEB C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 6909739 AQAVHZDETRAMLM-JTQLQIEISA-N 345.428 1.991 30 40 EDEB C=CCOc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc2occc12 72240231 GRQKNFUIYUUQEN-LBPRGKRZSA-N 335.381 1.915 30 40 EDEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](C)[C@@H]3[C@@H]2S(=O)(=O)C3(C)C)cc1 31720375 XGRYQBISWWXADB-ASEORRQLSA-N 344.454 1.910 30 40 EDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C#N)CO 225642739 KSOSWCUSEXWDBO-YNEHKIRRSA-N 344.230 1.852 30 40 EDEB CNC(=O)C[C@]1(O)CCCN(c2c(C#N)cnc3ccc(C)cc23)C1 591622725 XKQRHOJAMXHCPX-LJQANCHMSA-N 338.411 1.882 30 40 EDEB C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@@H]23 3947622 FCEVNJIUIMLVML-GTXMFSIISA-N 333.384 1.113 30 40 EDEB biogenic C=CCNC(=O)N1C[C@@H]2CN(c3ncnc4c3ncn4CC)C[C@@H]2C1 1888876293 KOWMHHPPMRJJLW-BETUJISGSA-N 341.419 1.110 30 40 EDEB N#Cc1c(SCCN2CCOCC2)sc2c(O)cc(=O)[nH]c12 4945736 LSLSGNRXOWGNQQ-UHFFFAOYSA-N 337.426 1.591 30 40 EDEB COC[C@H](C)NC(=O)NCCCc1nn2c(C)cc(C)nc2c1C#N 65437022 UEHWUUHZFVGTPQ-LBPRGKRZSA-N 344.419 1.485 30 40 EDEB O=C(O)CSC1=C(SCC(=O)O)C(=O)c2ccccc2C1=O 14628736 DLPXDGDDLLFSPQ-UHFFFAOYSA-N 338.362 1.913 30 40 EDEB N#CCc1ccc(NC(=O)C(=O)N[C@@H]2CCN(C3CCCC3)C2)cc1 71883816 PABFUMWFHOUGPH-MRXNPFEDSA-N 340.427 1.824 30 40 EDEB O=S(=O)(N=C1NCN(C2CCCCCC2)CN1)c1ccccc1 19959228 ZJSMVTARGBHOAH-UHFFFAOYSA-N 336.461 1.864 30 40 EDEB Cc1cc(F)c(S(=O)(=O)NC(=O)c2cc(C#N)cn2C)cc1F 89570499 QGSVWVKFKCDLJU-UHFFFAOYSA-N 339.323 1.602 30 40 EDEB CC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)Cc1cccc(C#N)c1 76050097 XZWMGUJIPNAABN-IAGOWNOFSA-N 333.457 1.947 30 40 EDEB C=C(Br)CNC(=O)N1CCN(Cc2ccccn2)CC1 159712570 CUXVGFYZAHETKB-UHFFFAOYSA-N 339.237 1.817 30 40 EDEB C=C[C@]1(C)C=C2C(=O)C3=C4[C@](C)(CCC[C@]4(C)[C@]2(O)[C@@H](O)C1)[C@H](O)O3 514287754 DVIBNAPGGXYIPD-FQMIMCIPSA-N 346.423 1.983 30 40 EDEB biogenic,in-vitro CN(C)c1ccc(CCNC(=O)C(=O)Nc2ccccc2C#N)cc1 11693718 MJTIMXDIPQFSBY-UHFFFAOYSA-N 336.395 1.922 30 40 EDEB COC(=O)c1ccc(NC(=O)CO/N=C(\N)c2cccs2)cc1 50512847 UWXLMQGVCZMMOR-UHFFFAOYSA-N 333.369 1.810 30 40 EDEB C=CCCC(=O)N1CCN(CC(=O)N2CCOc3ccccc32)CC1 72283711 DYSLRWUKYFIVCH-UHFFFAOYSA-N 343.427 1.522 30 40 EDEB N#Cc1ccc(CN2CCN([C@H](C(N)=O)c3ccccc3)CC2)cc1 29119518 LZNPSBSBKPXXPG-IBGZPJMESA-N 334.423 1.902 30 40 EDEB CN1/C(=N/C(=O)CC2CCCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 9530725 MTZXNCDDMQRJJJ-FXPBBYGFSA-N 330.475 1.684 30 40 EDEB CCOCCCN/C(=N/C)NCc1cc(OC)c(OC)c(OC)c1 84801256 NHWDSNRRDAHYQJ-UHFFFAOYSA-N 339.436 1.804 30 40 EDEB C=CCN1CC[C@@H](N(C)C(=O)N[C@H](C)c2nc(C(C)(C)C)no2)C1=O 252490909 LEOQVLWTUJOUNC-VXGBXAGGSA-N 349.435 1.856 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccco1)n1cccn1 575614546 WJRKFWOUOSHECQ-HNNXBMFYSA-N 349.350 1.692 30 40 EDEB N#Cc1ccccc1CN1CCC(C(=O)N2CCC2)(n2cccn2)CC1 2055772174 DBWXWVPHRXZANI-UHFFFAOYSA-N 349.438 1.978 30 40 EDEB COc1ccccc1CNC(=O)CSc1nc(=O)[nH]c(C)c1C#N 32776344 CDZLNWTYPKIOTC-UHFFFAOYSA-N 344.396 1.367 30 40 EDEB Cn1c(=O)c(/C(=N/c2ccccc2)c2nnn[nH]2)c(O)c2ccccc21 103300976 ZGXRZJPFGPNVFA-CYVLTUHYSA-N 346.350 1.926 30 40 EDEB C=CCc1cc(C(=O)NCC[S@@](=O)CC)cc(OC)c1OC 72284820 XLPPVPQOYXUFEP-JOCHJYFZSA-N 325.430 1.931 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)[C@@H]2CCCN2c2ncccn2)CC1 78986237 UZGFLVDMHYWXFY-HOTGVXAUSA-N 342.447 1.138 30 40 EDEB C=CCNC(=O)NC(=O)CSc1nncn1-c1ccccc1F 8394722 LXBZJAHNYYNTEN-UHFFFAOYSA-N 335.364 1.510 30 40 EDEB N#Cc1cn(Cc2nn(-c3ccccc3)c3c2CCC3)c(=O)nc1O 48325425 XPEMBHYLHLKBAZ-UHFFFAOYSA-N 333.351 1.543 30 40 EDEB C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cccc3ccccc23)c1=O 6112926 ZISPUCOTMHVTMW-UHFFFAOYSA-N 349.390 1.745 30 40 EDEB N/C(Cn1cc(Br)cn1)=N\OC(=O)c1cccs1 13960882 DLNYFFCEGGAQEL-UHFFFAOYSA-N 329.179 1.836 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2ccc(Br)cc2)c1=O 14135240 VKHGAMMQFMDGCA-UHFFFAOYSA-N 334.173 1.712 30 40 EDEB N#Cc1cc(C#N)c(SCCNC(=O)OCC(F)(F)F)nc1N 68044319 SZDQJFDOGGEDDU-UHFFFAOYSA-N 345.306 1.788 30 40 EDEB COCCN/C(=N/[C@@H](C)c1cccs1)NCCN(C)CCOC 84661287 INOKHFYJCCESHB-AWEZNQCLSA-N 342.509 1.569 30 40 EDEB N/C(=N\C[C@]1(N2CCOCC2)CCSC1)N1CCCCCC1 97015398 ZSWBRKNHPBXERL-MRXNPFEDSA-N 326.510 1.385 30 40 EDEB Cc1cc(C)cc(C(=O)/C=C/c2nc3c(c(=O)[nH]c(=O)n3C)n2C)c1 89583298 JHYXIHGFGOKYMT-AATRIKPKSA-N 338.367 1.473 30 40 EDEB C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(c1ncc(F)cn1)C2 96229624 POHZRNPJYGIGSF-KRWDZBQOSA-N 333.411 1.303 30 40 EDEB CC(C)(C)OC(=O)N1CC(S(=O)(=O)Oc2cccc(C#N)c2)C1 584908721 MSXLLOGYJVEGCV-UHFFFAOYSA-N 338.385 1.886 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](n3ccnn3)CC2)c(F)c1 585139372 PAFSFTCKFBCJOF-CYBMUJFWSA-N 349.391 1.705 30 40 EDEB Cc1ccc(S(C)(=O)=O)cc1NCC(=O)N[C@](C)(C#N)C1CC1 22906416 FNKQRCUOORKFKN-MRXNPFEDSA-N 335.429 1.619 30 40 EDEB Cc1cc(C)nc(/N=C(\N)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)n1 54274529 WHMYZWIFHZKVFY-KGLIPLIRSA-N 338.415 1.321 30 40 EDEB biogenic C#CCNC(=O)CN1CCCN(C(=O)Cc2cccc(Cl)c2)CC1 79049274 UZLZSHUDDLCZPU-UHFFFAOYSA-N 347.846 1.166 30 40 EDEB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 29750075 YBLAOLVWYSFIQT-VXGBXAGGSA-N 330.388 1.006 30 40 EDEB N#Cc1cccnc1NCCNC(=O)/C=C/c1ccc2c(c1)OCO2 47252769 LULYTEJOOTXYPC-GQCTYLIASA-N 336.351 1.923 30 40 EDEB CC(C)CNC(=O)CN1CCCN(Cc2ccc(C#N)cc2)CC1 39934593 OPIAOGBVUKKZKG-UHFFFAOYSA-N 328.460 1.838 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)NCCCN3CCCC3)CC2)c1 89884775 GHEBFKFDCLLYAH-UHFFFAOYSA-N 342.447 1.271 30 40 EDEB C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)N1CCCC1 7564465 YTPIPQXHXCVQNW-LBPRGKRZSA-N 329.356 1.706 30 40 EDEB N#Cc1ccc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc1 69570193 FLFXDPDNSRBORT-UHFFFAOYSA-N 336.399 1.662 30 40 EDEB CN(C)[C@H]1CCCN(C(=O)NCCNc2cccc(F)c2C#N)C1 72274225 VIDNYCDVFSRERT-ZDUSSCGKSA-N 333.411 1.845 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)CN(C)CC1CCN(C[C@@H](C)O)CC1 69896982 KOORKBXQWMMEKA-QAPCUYQASA-N 338.496 1.065 30 40 EDEB CS(=O)(=O)N[C@@H]1CCCN(c2cc(C#N)c3ccccc3n2)C1 97103045 KNIITBKXOIMLDW-CYBMUJFWSA-N 330.413 1.624 30 40 EDEB CC1(C)C[C@]1(C#N)NC(=O)c1cnc2c(c1)c(O)nc(=O)n2C1CC1 589981335 HZIJVWUVKDGJGZ-QGZVFWFLSA-N 339.355 1.254 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)OCCCc2cn[nH]c2)cc1 72312613 QDPJKHZGWLQVTH-UHFFFAOYSA-N 347.396 1.111 30 40 EDEB COC(=O)c1cc(=O)nc(N/N=C/c2cc(OC)ccc2OC)s1 6403945 ZSNBLVCKFWGBCO-LZYBPNLTSA-N 349.368 1.753 30 40 EDEB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OC)c1OCC#N 4454608 GLNGPUMZQMPNPK-CQSZACIVSA-N 345.355 1.789 30 40 EDEB Cc1c(/C=C2\NC(=O)NC2=O)c(O)n2c(nc3ccccc32)c1C#N 6694154 ILRYAWMAKYNTCF-SDQBBNPISA-N 333.307 1.554 30 40 EDEB CCOc1ccc(C#N)cc1NCC(=O)NCC(=O)N1CCCC1 58142751 KQENHTUIJNBSDN-UHFFFAOYSA-N 330.388 1.107 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1cccc([N+](=O)[O-])c1 100230197 IAYDKOSTOQHWAU-VHNLHWAXSA-N 337.335 1.982 30 40 EDEB C[C@@H]1[C@@H]2[C@H](O)[C@@H](O)C3=C(C(=O)[C@@H](O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C 106601550 WXCLYJRXZRNKLS-PBLOQHSUSA-N 348.439 1.246 30 40 EDEB CC(=O)N1CCN([C@@H]2CN(Cc3ccc(F)cc3C#N)C[C@@H]2C)CC1 107058315 ZDNJTTLPGUUIMY-IFXJQAMLSA-N 344.434 1.682 30 40 EDEB COCCNC(=S)N/N=C1/C(=O)N(CC(C)C)c2ccccc21 102977153 ZRSCXECNOLPNQJ-NBVRZTHBSA-N 334.445 1.504 30 40 EDEB C[C@H](CNC(=O)C(F)(F)C(F)F)NC(=O)C(F)(F)C(F)F 2765410 QOUAOCLHYVKLNK-GSVOUGTGSA-N 330.175 1.408 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(C)cc2)cc1 9376817 NCZIQGHVFKVVTK-UHFFFAOYSA-N 342.420 1.837 30 40 EDEB CN(CCC#N)C(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O 9484689 NHWCHINHPZHGBU-UHFFFAOYSA-N 332.356 1.887 30 40 EDEB C=CCN1CC2=C(C1=O)[C@@H](c1cccc(OC)c1OC)NC(=O)N2 7787156 CNHYAXJQVKJZDI-CQSZACIVSA-N 329.356 1.340 30 40 EDEB CC(C)N(CCS(C)(=O)=O)C[C@H](O)COc1ccccc1C#N 585117961 JTAAGBBKJAYVEG-HNNXBMFYSA-N 340.445 1.053 30 40 EDEB Oc1ccc(C=NNc2ncc(F)c(N3CCOCC3)n2)c(O)c1 254594692 WSZYFBIXHMXLIY-UHFFFAOYSA-N 333.323 1.310 30 40 EDEB SCCN1CN(CCN2CCOCC2)c2nc3ccccc3n2C1 13637775 VGVUFFKLVAAKIU-UHFFFAOYSA-N 347.488 1.335 30 40 EDEB COc1ccc2nc(N=C3NCN(C(C)(C)CO)CN3)nc(C)c2c1 19330674 ALKMHSYZRJZYGZ-UHFFFAOYSA-N 344.419 1.115 30 40 EDEB CN(CCNC(=O)c1cc[n+](C)c(/C=N/O)c1)Cc1ccccc1 19913394 VOLNNHJVIIAERN-UHFFFAOYSA-O 327.408 1.181 30 40 EDEB O=C1NN=C(c2ccccc2)C/C1=N\N=c1\[nH]cnc2ccccc12 101095488 DHJUWKGPNOTCKK-CJLVFECKSA-N 330.351 1.744 30 40 EDEB N#Cc1cccc(CN2CCN(S(=O)(=O)N3CCCC3)CC2)c1 32777721 ZPOJBWTVRHPLPG-UHFFFAOYSA-N 334.445 1.016 30 40 EDEB N#Cc1ccnc(N2CCN(Cn3ncc4ccccc4c3=O)CC2)c1 24639222 IFRUHWPWGXTMST-UHFFFAOYSA-N 346.394 1.443 30 40 EDEB CCO[C@H](C)c1nc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cs1 95401559 WTBWDDUFMGDLFO-SNVBAGLBSA-N 346.412 1.430 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 5370822 ACKGGHPNEUVLQI-VFXRXHLTSA-N 346.380 1.586 30 40 EDEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccnc1)C1=C(CCCC1=O)N2 6550192 YZJPRDPHZMSFQI-CYBMUJFWSA-N 338.367 1.044 30 40 EDEB CC1CCC(N2C[C@H](C(=O)N[C@]3(C#N)CCSC3)CC2=O)CC1 66834053 DNOYWIANHHCCCL-GMUWMPNVSA-N 335.473 1.929 30 40 EDEB Cc1cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)n(C)n1 71818693 ORCDDTSNDXYOEE-UHFFFAOYSA-N 340.387 1.428 30 40 EDEB N/C(=N/C[C@H]1CCCN(Cc2ccccc2)C1)NC[C@@H]1CCCO1 72280357 QXPNEJCLCHMQFR-MSOLQXFVSA-N 330.476 1.982 30 40 EDEB COc1ccc(N2CCN(C[C@H](O)COC(C)(C)C#N)CC2)cc1 27534005 QRUXXCJKGOWMAQ-INIZCTEOSA-N 333.432 1.497 30 40 EDEB C/N=C1/S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C(=O)N1C 408929109 HDJCBTPUGKAZSQ-IUZWSJCJSA-N 338.301 1.741 30 40 EDEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1O 222247722 FPTBVGCSCOBTBZ-VXVUDGQASA-N 338.363 1.788 30 40 EDEB N#Cc1ccc(OC2CN(C(=O)NC[C@@H]3CCN(C4CC4)C3)C2)cc1 133442874 ZKJHRISCIHUEHE-HNNXBMFYSA-N 340.427 1.815 30 40 EDEB Cc1nnc2ccc(N3CCN(Cc4cc(C#N)cs4)CC3)nn12 93273061 GWEDUULKORFFGX-UHFFFAOYSA-N 339.428 1.688 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCCNCCO)[C@@H]1c1cccc(F)c1 19923234 KYAZYNGYCBDATG-OAHLLOKOSA-N 336.363 1.082 30 40 EDEB Cc1cccn2c(=O)c(/C=N/NC(N)=S)c(N3CCCCC3)nc12 1504357 MPLVJMBEHCFJBM-VCHYOVAHSA-N 344.444 1.160 30 40 EDEB C[C@@H]1C(=O)N2CCCc3cc(S(=O)(=O)N(C)CCC#N)cc1c32 5153953 HMZODCKVTBSPRK-NSHDSACASA-N 333.413 1.617 30 40 EDEB CCN1C(=O)/C(=N\NC(=S)NC[C@@H]2CCCO2)c2ccccc21 100563812 DHLPWGALVNLWRQ-WMEZLHQCSA-N 332.429 1.400 30 40 EDEB COC(=O)CSc1nc(N2CCCC2)c2c(c1C#N)CCN(C)C2 20649353 UTURAXKKKUJYBX-UHFFFAOYSA-N 346.456 1.806 30 40 EDEB C=CCn1nnnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 52894427 LIQGKMURBCWAES-SECBINFHSA-N 333.373 1.707 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1ccnc1C 47676478 YCCBGUUONISKKQ-UHFFFAOYSA-N 341.415 1.507 30 40 EDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccnc1 57531422 ZCPZBZKYTKHQSC-LBPRGKRZSA-N 340.339 1.019 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCN(C(=O)Cc2cccc(OC)c2)CC1 58344044 CBKLQJADEFTNQQ-OAHLLOKOSA-N 345.443 1.073 30 40 EDEB Cc1ccc(NC(=O)C[n+]2cccc(C(N)=O)c2)c(Br)c1 13135261 IWKLFJVKJMFHEJ-UHFFFAOYSA-O 349.208 1.783 30 40 EDEB CN(CC(=O)Nc1ccccc1)S(=O)(=O)Cc1ccc(C#N)cc1 9387620 HQJVNRBJWMCUCN-UHFFFAOYSA-N 343.408 1.959 30 40 EDEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnnn2C)c1 6643471 WKUDJEYIYYPOHI-UHFFFAOYSA-N 330.417 1.866 30 40 EDEB CC(=O)Nc1ccc(N/N=C(/C(=O)N2CCCC2)C(N)=S)cc1 6905540 XDGAXXZYKHRBOW-CPNJWEJPSA-N 333.417 1.321 30 40 EDEB O=C1[C@@H](/C(O)=N/c2ncn[nH]2)CCN1c1ccc2c(c1)OCCO2 71884565 NJKJLPFXSAHXDC-SNVBAGLBSA-N 329.316 1.217 30 40 EDEB COc1ccc(N2C(=O)C[C@@H](Nc3ccc(CC#N)cc3)C2=O)cn1 69587344 YOYRVTVDOYWXHC-OAHLLOKOSA-N 336.351 1.900 30 40 EDEB CCOCCCn1c(=C(C#N)C#N)s/c(=C\c2ccccc2)c1=O 96793367 YYQKVEVHYRAOQP-WJDWOHSUSA-N 339.420 1.363 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(Cc2nc3cc(F)ccc3o2)c1 95411465 UAYOFNMENLGZOW-UHFFFAOYSA-N 325.299 1.540 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@@H](O)c2ccccc2)C1 225485576 QEYVLOLHFCRLMM-ZBFHGGJFSA-N 338.367 1.452 30 40 EDEB Cn1cc(CN2CC[C@]3(CC(=O)N(c4cccc(C#N)c4)C3)C2)cn1 96238883 URYLGGRWPPNTEA-IBGZPJMESA-N 335.411 1.921 30 40 EDEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccc([S@@](C)=O)c(F)c1 154697682 KYIIAEGOQBFZRG-QFIPXVFZSA-N 326.393 1.926 30 40 EDEB C=CCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OC)c1O 8091651 FGGCQXHOKVSZPD-UHFFFAOYSA-N 330.340 1.563 30 40 EDEB Cn1cc(C(=O)NC2CCN(C(=O)c3cccc(C#N)c3)CC2)cn1 48331941 VVLMFKGLXSKHHJ-UHFFFAOYSA-N 337.383 1.326 30 40 EDEB COc1cc(Br)c(/C=N\Nc2nnn[nH]2)cc1OC 28615450 XDMGMJOZYHQJCM-XGICHPGQSA-N 327.142 1.425 30 40 EDEB N#Cc1ccnc(N2CCN([C@H](C(N)=O)c3ccc(F)cc3)CC2)c1 29448465 PQJXCCRRPMSFNZ-KRWDZBQOSA-N 339.374 1.441 30 40 EDEB C#CCN1C(=O)S/C(=C\c2ccc(OCC(N)=O)c(OC)c2)C1=O 13880811 DBXOLPKJMLCCDY-JYRVWZFOSA-N 346.364 1.229 30 40 EDEB COC(=O)CN(CC#N)Cn1ncn(-c2ccc(C)cc2C)c1=S 71920449 QIWXIGLBYALEGT-UHFFFAOYSA-N 345.428 1.976 30 40 EDEB Cc1c(CN2CCC[C@@H]2C(=O)N2CCSCC2)cc(C#N)n1C 92672601 RWNKHPHLVADFSA-MRXNPFEDSA-N 332.473 1.745 30 40 EDEB C=CCO[C@H](C)/C(O)=N/S(=O)(=O)c1ccc(CNC(N)=O)cc1 78442477 IYHUORFTAHUEAX-SNVBAGLBSA-N 341.389 1.091 30 40 EDEB CCO[C@@H]1C[C@H](/N=C(/O)N(C)[C@@H]2CCN(C)C2=O)C12CCOCC2 329577786 WDTMBBIQUACXPD-HZSPNIEDSA-N 339.436 1.037 30 40 EDEB CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCc2ccccn2)CC1 225544758 IWFDVFLDRIMPAX-UHFFFAOYSA-N 333.436 1.492 30 40 EDEB N#Cc1ccc(CN2CC[C@H](N3C(=O)[C@@H]4CCCN4C3=O)C2=O)cc1 277357195 XHOLSOVYOQYLES-GJZGRUSLSA-N 338.367 1.086 30 40 EDEB CC(=O)N[C@]1(c2nc(C)no2)CCN(c2c(F)cc(C#N)cc2F)C1 591607319 FBYQROCEAAZVFL-MRXNPFEDSA-N 347.325 1.770 30 40 EDEB N#CCc1ccc(CNC(=O)[C@@H]2CC[C@@H](C(=O)O)N2C2CC2)cc1 596010374 HVQJJQKVBHGKRZ-HOTGVXAUSA-N 327.384 1.449 30 40 EDEB Cc1nn(C)c(=O)c(C(=O)N2CCc3c(CC#N)cccc3C2)c1C 600781315 XOHPHTXOPRIEJW-UHFFFAOYSA-N 336.395 1.662 30 40 EDEB C=CCNC(=O)CS(=O)(=O)Cc1ccc(Br)cc1 44641274 SBAILNCHKOFUHQ-UHFFFAOYSA-N 332.219 1.666 30 40 EDEB CCCN(Cc1ccc(C#N)cc1)Cc1nc2c(cnn2C)c(=O)[nH]1 52828011 SDNCCYCUEQDKFT-UHFFFAOYSA-N 336.399 1.940 30 40 EDEB C=CCN1CCO[C@H]2CN(C(=O)Cn3cc(Cl)cn3)CC[C@@H]2C1 1565548444 BZSXNRAXBSRTMA-HIFRSBDPSA-N 338.839 1.272 30 40 EDEB Cc1ccc(-n2nnnc2N2CCN(c3cc(C#N)ccn3)CC2)cc1 54056531 MGKXBPLXKCOKTN-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB N#CCOC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 5872751 HRYCHFQEQVYYGZ-UHFFFAOYSA-N 333.369 1.848 30 40 EDEB CS(=O)(=O)NC1CC2(CCN(Cc3cccc(C#N)c3)CC2)C1 108529848 IIEYWTOMPSZWRX-UHFFFAOYSA-N 333.457 1.852 30 40 EDEB COc1cccc(C(=O)NN2CC(=O)C(c3nc(C)cs3)=C2N)c1 3211914 WLGYANSDZBMYDT-UHFFFAOYSA-N 344.396 1.317 30 40 EDEB CCCCn1c(SCC(=O)Nc2ccccc2C#N)n[nH]c1=O 7345371 IPRBBPRRZSSREU-UHFFFAOYSA-N 331.401 1.974 30 40 EDEB CCN(CCC#N)S(=O)(=O)c1cc(C)cc(S(C)(=O)=O)c1C 65622391 INWCXARKLBWZSR-UHFFFAOYSA-N 344.458 1.631 30 40 EDEB CS(=O)(=O)N(CC(=O)NCc1cccs1)c1cccc(C#N)c1 23617332 HBAGQXKMOHUTID-UHFFFAOYSA-N 349.437 1.702 30 40 EDEB Cc1ccsc1/C=c1\s/c(=C(\C#N)C(=O)C(C)(C)C)n(C)c1=O 96851414 OKFGIDLTSWVJTG-PRMVKUEXSA-N 346.477 1.935 30 40 EDEB C#CCn1cc(CN(C)c2cc(C(F)(F)F)nc3ncnn23)cn1 97016221 WRWDGISKXOCERG-UHFFFAOYSA-N 335.293 1.609 30 40 EDEB N/C(=N/C[C@@H]1CN(Cc2ccccc2)CCO1)N1CCSCC1 72272402 RRNGGEZWXOUIFJ-MRXNPFEDSA-N 334.489 1.251 30 40 EDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@]1(C#N)C=O 218187624 WNNZSDJUHDFEDA-WOPDTQHZSA-N 328.187 1.668 30 40 EDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]1(C#N)C=O 218187550 WNNZSDJUHDFEDA-UTUOFQBUSA-N 328.187 1.668 30 40 EDEB C[C@@H](c1cccc(C#N)c1)N1CCN(Cc2nc(N(C)C)no2)CC1 225628509 FBFRYZZZORLXSS-AWEZNQCLSA-N 340.431 1.886 30 40 EDEB N#CCCn1c(=O)c(Br)cn(Cc2ccccc2)c1=O 95438718 OSSRCDZTHQNQAR-UHFFFAOYSA-N 334.173 1.734 30 40 EDEB CC(=O)N[C@]1(c2nc(C)no2)CCN(c2ccc(C#N)cc2F)C1 591606945 DFBHSILAIYFTMZ-MRXNPFEDSA-N 329.335 1.631 30 40 EDEB N#Cc1ccc(CNC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)cc1 43742505 WFNJIRFFEFEMIE-QGZVFWFLSA-N 347.378 1.295 30 40 EDEB COc1ccc(-c2csc(C3=C(N)N(N)CC3=O)n2)cc1OC 11765320 MHHRQEVKSFSWQH-UHFFFAOYSA-N 332.385 1.213 30 40 EDEB COc1ccc([C@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c(OC)c1 100168621 BILQSVHAMRILFW-CWRNSKLLSA-N 342.355 1.138 30 40 EDEB Cc1ccc(S(C)(=O)=O)cc1NCC(=O)NC1(C#N)CCCC1 11037498 WUGNJSKSHJHJKE-UHFFFAOYSA-N 335.429 1.763 30 40 EDEB Cn1cccc1[C@H]1COCCN1C[C@@H](O)COc1ccc(C#N)cc1 108501497 SFXSOIMQXKJEFY-VQIMIIECSA-N 341.411 1.710 30 40 EDEB Cc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/Cc3ccccn3)C2=O)cc1 408526982 IMSLOCJXSJADBW-SKCQWOFPSA-N 336.351 1.860 30 40 EDEB CS(=O)(=O)/N=C(\O)CCS(=O)(=O)c1ccc2c(c1)CCC2 48486737 OBVMAXPMVLFCPR-UHFFFAOYSA-N 331.415 1.255 30 40 EDEB N#Cc1cccc(C(=O)NC2CCN(c3ncnc4[nH]cnc34)CC2)c1 65519335 JHUTVBJZQKWOBJ-UHFFFAOYSA-N 347.382 1.623 30 40 EDEB C#CCOc1cccc(NC(=O)[C@H]2CCCCN2S(C)(=O)=O)c1 71888140 GGLPJSSYBJWQNW-OAHLLOKOSA-N 336.413 1.451 30 40 EDEB N#Cc1c(N2CCCN(C(=O)c3ccncc3)CC2)nc2ccccn12 97082387 DYWGJXCQOFVOAX-UHFFFAOYSA-N 346.394 1.953 30 40 EDEB CC(C)(C)n1cc(C#N)cc1NC(=O)Cn1cc([N+](=O)[O-])ccc1=O 75607153 UWKKJJINECPSRW-UHFFFAOYSA-N 343.343 1.823 30 40 EDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1C[C@H](C)[C@@H](N(C)C)C1 76051563 CEKCTJWKSVZUMJ-GUYCJALGSA-N 331.464 1.755 30 40 EDEB CC(C)OCC/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCO2 84621872 BQMODKWMJNDWHO-UHFFFAOYSA-N 329.374 1.918 30 40 EDEB C#CCN1CCC(C(=O)N2CCC3(CC2)[C@@H](OCC)C[C@H]3O)CC1 95400729 IBENUOFIZGOEGV-SJORKVTESA-N 334.460 1.110 30 40 EDEB N#Cc1cccc(CN2C[C@@H](NC(=O)CC3CC3)[C@H]3COC[C@H]32)c1 247694829 ZDQJFSVUAOQQCI-KZNAEPCWSA-N 325.412 1.674 30 40 EDEB N#Cc1ccnc(N2CCN(c3ncnc4c3ncn4C3CC3)CC2)n1 1888899312 PIYVSXMMMMPHHQ-UHFFFAOYSA-N 347.386 1.149 30 40 EDEB Cn1ncc2c(N3CCC[C@@H](COc4cc(C#N)ccn4)C3)ncnc21 1776008064 WDUOBLJZVDBLMW-CQSZACIVSA-N 349.398 1.925 30 40 EDEB C=CCN1CCO[C@@H]2CN(C(=O)Cc3ccc(F)cn3)CC[C@@H]2C1 1565547391 PBVSJUDLKRVBFY-RHSMWYFYSA-N 333.407 1.499 30 40 EDEB CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc2c(c1)OCO2 237324 DJYFPEDYJPIWAW-MLGOLLRUSA-N 345.351 1.879 30 40 EDEB C#Cc1ccc(C(=O)Nc2cc(C(N)=O)ccc2N2CCOCC2)cc1 4092688 YRRWLEMMOHILRN-UHFFFAOYSA-N 349.390 1.856 30 40 EDEB Cc1cc(NC(=O)[C@@H](C)N2CCN(c3cc(C#N)ccn3)CC2)no1 29447300 HOTXRKYUISUPOQ-CYBMUJFWSA-N 340.387 1.399 30 40 EDEB CCN(CC)S(=O)(=O)c1ccc(NN=C2C(=O)CCC2=O)cc1 103441413 PSPJFRDLVGHKHC-UHFFFAOYSA-N 337.401 1.417 30 40 EDEB C[C@H]1CN(C(C)(C)CNC(=O)COc2ccccc2C#N)C[C@H](C)O1 22912720 DOOJQIJNTCPMLA-GJZGRUSLSA-N 345.443 1.941 30 40 EDEB C=C(Br)CNC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 68952702 PKLQSXSLEUHNQU-QWRGUYRKSA-N 343.221 1.577 30 40 EDEB CC(C)(C)NC(=O)NC(=O)C[n+]1ccc(C(=O)c2ccccc2)cc1 3376557 HTTNTUCNYBUEBO-UHFFFAOYSA-O 340.403 1.829 30 40 EDEB N#Cc1c2n(c(=O)n(Cc3cccc([N+](=O)[O-])c3)c1=O)CCCCC2 13009694 MBPNYANLXQLDHX-UHFFFAOYSA-N 340.339 1.565 30 40 EDEB C#CCNC(=O)N1CCN(Cc2ccc(Br)s2)CC1 14138411 CXGFIASWPQFNRK-UHFFFAOYSA-N 342.262 1.971 30 40 EDEB N#Cc1ccc(OC[C@@H](O)CN2CCC[C@H](Cn3cncn3)C2)cc1 69843228 ZWXVWNZTWKFXQZ-IRXDYDNUSA-N 341.415 1.302 30 40 EDEB CCN1CCC[C@@H]1CN/C(N)=N/CCCCn1c(C)cccc1=O 69983091 YZGOOLVTEVXQHU-MRXNPFEDSA-N 333.480 1.326 30 40 EDEB CCCCOc1ncccc1C/N=C(/NC)NCCN1CCOCC1 71847258 NHIIGZHWGQEYKO-UHFFFAOYSA-N 349.479 1.258 30 40 EDEB CC(C)NC(=O)[C@@H](C)N1CCN(c2nc3ccccn3c2C#N)CC1 97082464 SKRBQQBDLNOJGR-CQSZACIVSA-N 340.431 1.241 30 40 EDEB C/N=C(/NCc1ccccn1)N[C@H]1CCN(C(=O)c2ccccc2)C1 97022005 RXLHJQVMJYOPJI-KRWDZBQOSA-N 337.427 1.661 30 40 EDEB N#Cc1c(N2CCN(c3ccc(C(N)=O)cc3)CC2)nc2ccccn12 97082518 AQLXKUKLQUBABZ-UHFFFAOYSA-N 346.394 1.631 30 40 EDEB Cc1cc(C)c(C#N)c(NC[C@@H]2CC(=O)N(C)[C@H]2c2nccn2C)n1 551775194 UGUKCPAJMRANKL-XJKSGUPXSA-N 338.415 1.935 30 40 EDEB COC(=O)c1cc(=O)nc(N/N=C\c2ccc3c(c2)OCO3)s1 31769500 CAQWYMQKSPFYOL-UUASQNMZSA-N 333.325 1.465 30 40 EDEB C[C@@H]1CN(Cc2cccc(C#N)c2)C[C@]12CCN(CCN(C)C)C2=O 96045683 UQGKWSBWZULQTE-OXQOHEQNSA-N 340.471 1.790 30 40 EDEB Cc1noc([C@@H]2CCCN(C[C@H](O)COc3ccc(C#N)cc3)C2)n1 52862293 HGACTLXXQHSRKL-CVEARBPZSA-N 342.399 1.869 30 40 EDEB Cc1cc(C)n(CCNC(=O)c2cccc([N+](=O)[O-])c2)c(=O)c1C#N 12407311 LKJFDKZPGSJQSX-UHFFFAOYSA-N 340.339 1.675 30 40 EDEB Cc1nnc2c(N3CC[C@@H]4CN(c5ccc(C#N)cn5)C[C@H]43)nccn12 1889148997 RLDJPTSKKKYGJA-HUUCEWRRSA-N 346.398 1.415 30 40 EDEB N#Cc1cccnc1N1C[C@@H]2CN(c3ncnc4n[nH]cc34)C[C@H]2C1 2087050548 RBRWICWVBHMWOC-CHWSQXEVSA-N 332.371 1.192 30 40 EDEB CN(C)[C@H](CNC(=O)C(=O)Nc1ccccc1C#N)c1cccs1 23106577 GBMRXBSMYAYNNJ-CQSZACIVSA-N 342.424 1.977 30 40 EDEB O=S1(=O)N=C(N(CCO)/N=C/c2ccccc2F)c2ccccc21 84593 JTKCFGDTNWNPAO-WOJGMQOQSA-N 347.371 1.603 30 40 EDEB C=CCN(C(=O)[C@@H](C)Oc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1 69742081 IONUSMRKJBNETR-HIFRSBDPSA-N 348.424 1.527 30 40 EDEB C=CCn1c(SCc2nc(N)nc(N)n2)nc2ccsc2c1=O 9513737 RAYZAZLBBDQGHJ-UHFFFAOYSA-N 347.429 1.286 30 40 EDEB CCOC(=O)C(=N\Nc1c(C)cccc1C)/C(C)=N\NC(N)=S 104125065 ULVKZOZHDDZHGI-VZVBKRDQSA-N 335.433 1.844 30 40 EDEB C[C@@H](Oc1cccc(-n2cnnn2)c1)C(=O)Nc1cccc(C#N)c1 5474415 KMXACTCSNDKXHV-GFCCVEGCSA-N 334.339 1.940 30 40 EDEB N#Cc1cccnc1NCCNC(=O)[C@@H]1CCCN1c1nccs1 71896075 SAVGESUIFKMGPH-ZDUSSCGKSA-N 342.428 1.607 30 40 EDEB CCOC(=O)COc1cc(/C=N\NC(=S)NC)ccc1OC 409211396 NCXKLBNZFGQRRS-PXNMLYILSA-N 325.390 1.065 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccc3[nH]cnc3c2)C1 225479849 JDPAFLFLFIXXMN-CYBMUJFWSA-N 348.366 1.908 30 40 EDEB C#C[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1N1CC[C@@H]([C@@H](C)O)C1 1615050998 SYHBULSZOSDJSU-GZBFAFLISA-N 347.440 1.065 30 40 EDEB CC1(C)CC[C@H](CO)N(CCS(=O)(=O)c2ccc(C#N)cc2)C1 598648638 QNRWKMLEZWUORG-OAHLLOKOSA-N 336.457 1.815 30 40 EDEB C=CCCS(=O)(=O)N[C@@H]1CCN(c2nc(O)cc(C(C)C)n2)C1 1616034409 KOFWFVWRQHNNQK-GFCCVEGCSA-N 340.449 1.380 30 40 EDEB C=CCn1nnnc1SCC(=O)Nc1ccc(OC)cc1OC 11689889 BGCNFWXGGXYLLH-UHFFFAOYSA-N 335.389 1.607 30 40 EDEB O=S(=O)(/N=C(\O)NN1C[C@H]2CCC[C@H]2C1)c1ccc(CO)cc1 3651513 IHCHVBQHVIUSTM-BETUJISGSA-N 339.417 1.018 30 40 EDEB endogenous,world N#CC1(NC(=O)CNC[C@H]2CCCN2c2cccnn2)CCCCC1 71859852 SLNFOGCAUZQSJX-OAHLLOKOSA-N 342.447 1.378 30 40 EDEB CC(C)Oc1ccc(C#N)cc1NCC(=O)NCC(=O)N1CCCC1 58155797 WUYXFDAMWDVPHL-UHFFFAOYSA-N 344.415 1.496 30 40 EDEB Cc1noc(C2CCN(C(=O)CN(C)c3ccc(C#N)cn3)CC2)n1 71827072 MCKHEGRSLGQDSM-UHFFFAOYSA-N 340.387 1.487 30 40 EDEB Cc1cc(C)n(C[C@H]2CCCN2CC(=O)N[C@@](C)(C#N)C2CC2)n1 70019115 FGBBUJDURYJBQM-AEFFLSMTSA-N 329.448 1.773 30 40 EDEB C#CCOCCC(=O)Nc1ccc(Br)cc1C(=O)NC 95439984 JRJNHFKTUILZAQ-UHFFFAOYSA-N 339.189 1.787 30 40 EDEB O=[N+]([O-])c1ccc(N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc1 408750629 PNAQDMSERVZAPO-RZNTYIFUSA-N 348.231 1.958 30 40 EDEB Cc1noc(C)c1C(=O)NCC#CCOc1ccccc1C(N)=O 90743890 VHVBPCNEGYZOOD-UHFFFAOYSA-N 327.340 1.203 30 40 EDEB C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)c1ccc[nH]1)C2 96229643 BUPGCDZKVBXWHM-GOSISDBHSA-N 330.432 1.338 30 40 EDEB C=CCn1c(=O)[nH]c(O)c(C(=O)/C=C/c2ccc(OC)cc2)c1=O 18041107 VQMPOJPDRBIORH-RMKNXTFCSA-N 328.324 1.333 30 40 EDEB Cc1nc(C(F)F)cc(N2CCN(c3nccc(C#N)n3)CC2)n1 1888843393 IJRSHKVTFYCOJB-UHFFFAOYSA-N 331.330 1.711 30 40 EDEB CC(=O)C1=C(O)C(=O)N([C@@H](C)C(=O)O)[C@H]1c1ccc([N+](=O)[O-])cc1 20057921 YVBCINGRRSBHPU-MADCSZMMSA-N 334.284 1.352 30 40 EDEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccccc1 12338846 YWHAIKZDNMUXIC-ZDUSSCGKSA-N 339.351 1.624 30 40 EDEB N#C[C@@H](C(=O)O)C1([C@H](C#N)C(=O)O)CCN(Cc2ccccc2)CC1 1705559 CRWVASSZTJUDNX-GASCZTMLSA-N 341.367 1.718 30 40 EDEB C=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CCC)n(C)c1=O 8706175 CCXBATKVXVLZHT-LBPRGKRZSA-N 344.419 1.640 30 40 EDEB CN1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101319017 GDLRQEQKMWKSLJ-UWLOGMJLSA-N 342.417 1.095 30 40 EDEB CCNC(=O)c1ccc(C)c(NCC(=O)N[C@](C)(C#N)C2CC2)c1 55857905 QIBCUDCUYUGFAV-GOSISDBHSA-N 328.416 1.965 30 40 EDEB Oc1ccc(/C=N\NC(=S)N/N=C\c2ccc(O)cc2O)c(O)c1 56688239 RRZGDZQNLHDYRO-DNRQYRRUSA-N 346.368 1.341 30 40 EDEB C#CCNC(=O)CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1 12790445 DHVCZKQOCYXVIG-UHFFFAOYSA-N 348.346 1.513 30 40 EDEB C=CCOc1ccc(C(=O)NCc2nnc3n2CCC3)cc1OC 12992896 MUVULLAGLANPCA-UHFFFAOYSA-N 328.372 1.728 30 40 EDEB Cc1nnc(N/N=C/c2ccc([N+](=O)[O-])c(Cl)c2Cl)n1N 408972942 IANOWBFKNOXCFS-LNKIKWGQSA-N 330.135 1.961 30 40 EDEB Cc1nnc(N2CCC[C@H]2C(=O)NCc2ccco2)c(C#N)c1C 71904086 AVAQHISTNYCUOZ-HNNXBMFYSA-N 325.372 1.843 30 40 EDEB C=CCN1C(=O)C(=O)N(Cc2noc(Cc3ccccc3)n2)C1=O 68042953 DKKNTJIJHGSBLY-UHFFFAOYSA-N 326.312 1.137 30 40 EDEB Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3cc(C)on3)c(=O)n2c1 16752484 HYNCNAOVZCIQSI-UHFFFAOYSA-N 333.307 1.475 30 40 EDEB CCOc1ccc(NC(=O)C(=O)NC2CCN(CC#N)CC2)cc1F 69601819 MGRMDWMNQZXELS-UHFFFAOYSA-N 348.378 1.267 30 40 EDEB N#C[C@@H](C(=O)CN1CCCCCCC1=O)c1nnc2n1CCCCC2 71803547 AFNFQPXSEPXDAF-AWEZNQCLSA-N 343.431 1.973 30 40 EDEB C#CCOc1ccccc1CN(C)C(=O)c1nc(C)c(C)[nH]c1=O 95449517 AXIIHLAEGJSEPF-UHFFFAOYSA-N 325.368 1.671 30 40 EDEB Cc1cc([N+](=O)[O-])ccc1NC(=O)Cn1ccc(C)c(C#N)c1=O 97148282 QMJOOPDHVISTAH-UHFFFAOYSA-N 326.312 1.884 30 40 EDEB N#Cc1c(F)cccc1Nc1cnn(CC(=O)N2CCOCC2)c1 96429577 COXUVRWZQZWNHR-UHFFFAOYSA-N 329.335 1.496 30 40 EDEB C#CCCCS(=O)(=O)N(CC(=O)OC(C)(C)C)CC(F)(F)F 585136421 FLVDPFKFIYJHEY-UHFFFAOYSA-N 343.367 1.936 30 40 EDEB C=CCN(Cc1cccs1)C(=O)[C@@H](C)N[C@H]1CCc2ncnn2C1 69567520 YOGKWYVBOZGZCL-KGLIPLIRSA-N 345.472 1.847 30 40 EDEB C#Cc1cccc(NC(=O)C(=O)NCCC(=O)N2CCCC[C@@H]2C)c1 69655488 HWWLZDZBJIPIAZ-AWEZNQCLSA-N 341.411 1.514 30 40 EDEB NC(=S)N/N=C/c1cc(Br)c(N2CCOCC2)o1 561573 RNQNZGDMLGKOCL-AWNIVKPZSA-N 333.211 1.046 30 40 EDEB CCN1CC[C@H](N(C)C(=O)CNC(=O)c2ccc(C#N)cc2)[C@H](C)C1 155040135 RXNNBFMHXIGUNA-PBHICJAKSA-N 342.443 1.477 30 40 EDEB Cn1cnc2c(N3C[C@@H]4CN(c5ncccc5C#N)C[C@@H]4C3)ncnc21 1888897599 OBNXKMKUACMSFO-OKILXGFUSA-N 346.398 1.203 30 40 EDEB CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1ccc(C#N)c(Cl)c1 40493595 LBHNMURRFAVQRX-ZDUSSCGKSA-N 341.820 1.964 30 40 EDEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cccc(OC)c1 4915732 BIUXZEVTMVMYQA-OWRWGESLSA-N 343.379 1.951 30 40 EDEB N#Cc1cccnc1N1CCCN(C(=O)CC[C@@H]2CCCO2)CC1 55742795 XTOZHPCSZFVSQO-INIZCTEOSA-N 328.416 1.951 30 40 EDEB Cc1c(/C=C2\NC(=S)NC2=O)c(O)n2c(nc3ccccc32)c1C#N 100936136 LEDWOHIQJRPITC-SDQBBNPISA-N 349.375 1.718 30 40 EDEB C[C@H](Oc1ccccc1C#N)C(=O)NCCNC(=O)OC(C)(C)C 58289664 YNDJFAWXZGDAFK-LBPRGKRZSA-N 333.388 1.966 30 40 EDEB N#CCN(CC#N)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 58201600 IWARIIAJEQOXHM-VOTSOKGWSA-N 336.395 1.814 30 40 EDEB C#CCNC(=O)c1nnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1C 69515290 NXSRKNRUNKSEDF-UHFFFAOYSA-N 347.419 1.522 30 40 EDEB COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCN(C)C)c1 19938764 FIXKZTQCWYMGBW-INIZCTEOSA-N 332.400 1.931 30 40 EDEB Cc1nc([C@H]2CCCN(C(=O)C(=O)Nc3cccc(C#N)c3)C2)no1 72235872 BOWSHZOXIHXRIA-ZDUSSCGKSA-N 339.355 1.594 30 40 EDEB CC(C)=C[C@@H]1[C@@H](C(=O)NCCN/C(O)=C2/N=CC=CC2=O)C1(C)C 227157059 KETQAHICYFZNER-NAFRVWLBSA-N 331.416 1.867 30 40 EDEB Cc1ncsc1C(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225486537 NLGWWIVEBHATOG-LLVKDONJSA-N 329.385 1.797 30 40 EDEB C=CCN(C(=O)[C@]1(C)CC1(Cl)Cl)[C@H]1CCS(=O)(=O)C1 96412015 ABMGGGWYCHMMKA-ONGXEEELSA-N 326.245 1.772 30 40 EDEB CC(C)(C)c1ccc(Cn2c(=O)c(C#N)cn(CCO)c2=O)cc1 585123038 RIWWLLUBQSRFKR-UHFFFAOYSA-N 327.384 1.220 30 40 EDEB Cc1nc(C)n(C[C@H]2CN(Cc3cc(C#N)ccc3F)CCO2)n1 72253472 JRBJRLBLUYJAKK-MRXNPFEDSA-N 329.379 1.807 30 40 EDEB Cc1oc(NC(=O)CN2CCN(C[C@H](C)O)[C@H](C)C2)c(C#N)c1C 106929150 VHFWTNGURPCYEN-NEPJUHHUSA-N 334.420 1.094 30 40 EDEB C=CCNC(=O)Cn1nc(-c2ccco2)c(-c2cc(C)no2)cc1=O 13226211 DXBKWPZXIPQGGT-UHFFFAOYSA-N 340.339 1.769 30 40 EDEB O=c1[nH]cnc2[nH]c(N/N=C/c3ccc(Br)cc3O)nc12 6161162 BIVZHKFJLPKAJF-AYSLTRBKSA-N 349.148 1.560 30 40 EDEB CN(c1cccc(C#N)c1)[C@@H]1CCN(c2nc(O)c3cnn(C)c3n2)C1 585142365 USXCQSMKOIBNJC-CQSZACIVSA-N 349.398 1.656 30 40 EDEB N#Cc1ccc(N2CC[C@@](O)(Cn3ccnn3)C2)c(Br)c1 585788814 MOORQDSFPBIZHR-AWEZNQCLSA-N 348.204 1.554 30 40 EDEB CCn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C 4095266 HBCUEHIQEVHCJK-CAOOACKPSA-N 330.323 1.028 30 40 EDEB COc1ccc(C(=O)CSc2ncc(C#N)c(N)n2)c(OC)c1 23106031 XBMKSFDREUNSCE-UHFFFAOYSA-N 330.369 1.923 30 40 EDEB CCc1n[nH]c([C@H]2CN(CCOc3ccc(C#N)cc3)CCO2)n1 78892540 VPULZTOZGPZVES-OAHLLOKOSA-N 327.388 1.691 30 40 EDEB C=CCNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 3291947 BFDJTRYIKHBBEO-UHFFFAOYSA-N 349.441 1.750 30 40 EDEB C=C(C)CN1CCC(NC(=O)c2c(C)oc3nc[nH]c(=O)c23)CC1 106038549 CZJSZBXKWKNIBM-UHFFFAOYSA-N 330.388 1.595 30 40 EDEB Cn1ncc2c(N3CC[C@@H](CNc4ncccc4C#N)C3)ncnc21 65474090 QURFGNWIKAPQJN-LBPRGKRZSA-N 334.387 1.568 30 40 EDEB N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 6658714 HMZSVFPDKHORKE-OJVXUPTESA-N 349.437 1.197 30 40 EDEB C=CCn1c(SCc2nc(N)nc(N)n2)nc2ccccc2c1=O 7088588 ARTYZUUKGXUTON-UHFFFAOYSA-N 341.400 1.224 30 40 EDEB C#CCOc1ccc(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 96489495 MHITZYTWSLYTHZ-KRWDZBQOSA-N 348.468 1.003 30 40 EDEB N#CCCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O 8040242 PYICGIBRYSRLTD-UHFFFAOYSA-N 337.401 1.253 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 17028114 HDBKPAFJMFGCBZ-LPPHJRPXSA-N 338.454 1.346 30 40 EDEB CN(CC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1)C1CCC1 91582799 GCCAMHAQETZJNY-GOSISDBHSA-N 326.444 1.880 30 40 EDEB COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccnc1 17440322 XPUWWNOYHXWYLC-AWEZNQCLSA-N 344.367 1.562 30 40 EDEB C=C[C@@H](CC(=O)N1CCC(NS(C)(=O)=O)CC1)c1ccccc1 97022087 IGUJDHLGLREZRX-AWEZNQCLSA-N 336.457 1.887 30 40 EDEB N#C[C@@H](c1ccccc1)N1CCN(CC(=O)NCC2CCC2)CC1 88523815 LWLJNIXFFGHLSU-SFHVURJKSA-N 326.444 1.785 30 40 EDEB Cc1nnc(N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)n1C 521398686 ZJJLVOTWPKVGBA-UHFFFAOYSA-N 327.348 1.230 30 40 EDEB COC[C@@H](O)COc1cc(C#N)ccc1I 225576998 BHKHTZMNJMIPFF-SECBINFHSA-N 333.125 1.549 30 40 EDEB COC(=O)C1=C(C)N/C(=N\C#N)N[C@@H]1c1ccc(OC)cc1OC 96305679 XMZNHBUXLBYCNP-CQSZACIVSA-N 330.344 1.222 30 40 EDEB COc1cccc(C(=O)Nc2[nH]nc(N3CCOCC3)c2C#N)c1 601736801 RHZKOLVNEVWGKN-UHFFFAOYSA-N 327.344 1.379 30 40 EDEB C=CCCO[C@@H](C)C(=O)N[C@H](CC)CNC(=O)[C@@H](C)OCCC=C 106585000 HXCCHPNLJKCOIZ-OWCLPIDISA-N 340.464 1.960 30 40 EDEB CCn1nc(C)c([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c1C 2770132 FNDRMUCTWUOEQR-HNNXBMFYSA-N 345.399 1.984 30 40 EDEB C#CCN1CCC(C(=O)N2CCC3(CC2)[C@H](O)C[C@H]3OCC)CC1 95400728 IBENUOFIZGOEGV-IAGOWNOFSA-N 334.460 1.110 30 40 EDEB N#CCCn1ncc2c(NCCc3nnc4ccccn34)ncnc21 65550454 IRFUQVKGACIXJQ-UHFFFAOYSA-N 333.359 1.437 30 40 EDEB Cc1c(N2CCN(C(=O)[C@H]3CCCO3)CC2)cc(C#N)cc1[N+](=O)[O-] 68658395 UKVOGTAOVZCNIL-MRXNPFEDSA-N 344.371 1.603 30 40 EDEB COCc1nc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cs1 71830967 LSTSYHVFVJETQG-UHFFFAOYSA-N 343.412 1.519 30 40 EDEB C#CC(CC)(CC)NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 9743234 SBRSKYVBWDJDDW-SFHVURJKSA-N 341.411 1.762 30 40 EDEB CC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)N2CCNC2=O)nc1C 9883565 SAGDSIULTVDKGX-JTQLQIEISA-N 332.385 1.497 30 40 EDEB C#CCN1CCN(C(=O)NCc2c(F)c(F)cc(F)c2F)CC1 89906332 DRIGDPLEWZSIFM-UHFFFAOYSA-N 329.297 1.703 30 40 EDEB COc1ccccc1OCC#CCNC(=O)c1cccnc1OC 90610345 KLZJEZMPRNNLTG-UHFFFAOYSA-N 326.352 1.911 30 40 EDEB C[C@H](NCc1cn(C)nc1-c1ccc(C#N)cc1)[C@@H]1CN(C)CCO1 97232485 GLHKRLDTLSLWHX-KSSFIOAISA-N 339.443 1.767 30 40 EDEB C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)c1cccn1C)C2 96229637 DCQMHDTUZAVJAC-LJQANCHMSA-N 344.459 1.348 30 40 EDEB C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(C(=O)C2CC2)CC1 36383686 GOBKFHGGMHJSTE-ZDUSSCGKSA-N 326.400 1.439 30 40 EDEB C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2C1=C[C@H]2OC(=O)[C@@](C)([C@@H]2O)[C@@H]1[C@@H]3C(=O)O 253389043 SLSYEBAZQRZQID-SAQNPZDNSA-N 346.379 1.027 30 40 EDEB biogenic,in-vitro Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@H]1CCS(=O)(=O)C1 40497153 YIMKPOILLCZYFX-GFCCVEGCSA-N 347.396 1.415 30 40 EDEB C=CCn1c(=O)n(-n2cnnc2)c(=O)c2c3c(sc21)CCCC3 32072776 VUULXENOTZLZIO-UHFFFAOYSA-N 329.385 1.192 30 40 EDEB COc1ccccc1NC(=O)CSc1nc(=O)[nH]c(C)c1C#N 32776362 QQWJIMKRTOSBNC-UHFFFAOYSA-N 330.369 1.689 30 40 EDEB C[C@@H]1CN(C(C)(C)CNC(=O)COc2ccccc2C#N)C[C@@H](C)O1 22912712 DOOJQIJNTCPMLA-HUUCEWRRSA-N 345.443 1.941 30 40 EDEB N#Cc1ccc(NCc2cccnc2N2CCC(C(N)=O)CC2)cn1 79021796 HANCSABPRDNGSZ-UHFFFAOYSA-N 336.399 1.662 30 40 EDEB CCNc1nc(NCC)nc(N/N=C/c2ccc(OC)c(O)c2)n1 57417368 KFJFFGCXSSKIHL-GIJQJNRQSA-N 331.380 1.895 30 40 EDEB C=CCc1cc(CNC(=O)[C@H]2CCC(=O)NC2)cc(OC)c1OC 50525886 JMCSXQGDFUWVFN-AWEZNQCLSA-N 332.400 1.575 30 40 EDEB N#Cc1c(CCCNC(=O)C(=O)Nc2ccccc2Cl)n[nH]c1N 48706180 FNUYBIOKPZGWOP-UHFFFAOYSA-N 346.778 1.204 30 40 EDEB CN1/C(=N/C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 13570429 HRDPHEXGKWOWPS-CRQJOFGKSA-N 338.454 1.346 30 40 EDEB Cc1cc(C)n(C/C(O)=N/S(=O)(=O)N2CCc3ccccc32)n1 71859320 OPMDAJRAIMYTKF-UHFFFAOYSA-N 334.401 1.764 30 40 EDEB CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN([C@H](C#N)C(C)C)CC1 69492528 BPWBGZLSGJKYDQ-MRXNPFEDSA-N 345.403 1.942 30 40 EDEB N#Cc1ccnc(SC[C@@H](O)CN2C(=O)c3ccccc3C2=O)c1 330031736 CHSUAQVAWPUOPH-LBPRGKRZSA-N 339.376 1.702 30 40 EDEB COCCN(C)S(=O)(=O)c1ccc(C#N)cc1N1CCCCC1 1615051221 ZZZPEOBGWDPPLX-UHFFFAOYSA-N 337.445 1.815 30 40 EDEB C=CCNC(=O)N1C[C@H]2CN(c3nc(C)nc4c3CCC4)C[C@@H]2C1 1888864316 NQYAKBCOOMGMRG-ZIAGYGMSSA-N 327.432 1.537 30 40 EDEB CCC/C(N[C@H](CC)CO)=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 102909583 GNPQUIXTFHHBFB-DSZBYDRASA-N 339.432 1.758 30 40 EDEB COC(=O)[C@H](CC=O)C(=O)C(=O)Nc1cccc(C(F)(F)F)c1 6384970 NUJKHJFBLNWMAZ-SNVBAGLBSA-N 331.246 1.591 30 40 EDEB C[C@@H](OC(=O)Cn1nnc2ccccc21)C(=O)Nc1ccccc1C#N 57645887 GXFUGLIMLHEBNJ-GFCCVEGCSA-N 349.350 1.873 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 101301123 VVVWBRWJFUPBDB-ZZDFFKCPSA-N 344.845 1.961 30 40 EDEB CCCCOC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 60381843 GQTGXJSWADYSFZ-QGZVFWFLSA-N 329.356 1.669 30 40 EDEB C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1ccccc1 2642655 QPHFAVTTXQCKIG-SNVBAGLBSA-N 331.401 1.807 30 40 EDEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H]3CCOC3=O)nnc12 3444510 NAWUVLQDYDAWOI-GFCCVEGCSA-N 342.380 1.638 30 40 EDEB Cc1nc2n(c1C)CCN(CC(=O)N(CCC#N)Cc1ccco1)C2 65464765 QTDDMOATARXVBV-UHFFFAOYSA-N 341.415 1.851 30 40 EDEB N#Cc1cccnc1NC[C@H]1CCN(CC(=O)Nc2nccs2)C1 65496668 OWUBFKMFKOECBS-GFCCVEGCSA-N 342.428 1.782 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCN(c3nccs3)CC2)cc1 14098925 LXZIAHQRVDBWIF-UHFFFAOYSA-N 334.426 1.526 30 40 EDEB CCN(CC)CCCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 6647977 WBHKSCFZCFVJKH-UHFFFAOYSA-N 327.432 1.807 30 40 EDEB CN(CC#N)C(=O)c1cc2c(cc1Br)n(C)c(=O)n2C 71915470 CXEXTCUOKPWFIX-UHFFFAOYSA-N 337.177 1.235 30 40 EDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C1(C#N)C#N 218187221 FGWCUCYHYIQIMJ-GHMZBOCLSA-N 325.187 1.993 30 40 EDEB C/N=C(\NCc1ncnn1C)NC1CCN(CC2CCCCC2)CC1 86714404 OMAZXORZNNHXNP-UHFFFAOYSA-N 347.511 1.525 30 40 EDEB N#Cc1cc(Cl)ccc1S(=O)(=O)N1CCN(CC2CC2)CC1 96427758 VSRUAUNKERKFPF-UHFFFAOYSA-N 339.848 1.928 30 40 EDEB C[C@H](NC(=O)[C@H]1CCCCN1S(C)(=O)=O)c1ccc(C#N)cc1 26124161 IGLCUJRVAWZIQK-SWLSCSKDSA-N 335.429 1.550 30 40 EDEB N#Cc1c(F)cccc1N1CCN(C(=O)NCCn2ccnc2)CC1 43311286 QCUYFKDAXUNFQY-UHFFFAOYSA-N 342.378 1.426 30 40 EDEB C#C[C@H](C)NS(=O)(=O)c1cccc(N(C)Cc2cnn(CC)c2)n1 1615051205 YJTANFBBOGYFCT-ZDUSSCGKSA-N 347.444 1.234 30 40 EDEB C#CC[C@H](CO)NC(=O)Nc1cc(-c2cc(F)cc(F)c2)nn1C 585141760 XPWJOARPFCJJGG-CYBMUJFWSA-N 334.326 1.871 30 40 EDEB CC(C)CCN1CCN(C[C@H](O)COc2ccc(C#N)cc2)CC1 47869134 JIPUUJKWRHNQOC-SFHVURJKSA-N 331.460 1.962 30 40 EDEB COc1cc(OC)c(-c2nc3n(c(=O)c2C#N)CCS3)cc1OC 14608395 QJJMCHLNHVNEIS-UHFFFAOYSA-N 345.380 1.913 30 40 EDEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)C1CC1 5302446 IUIJJJTVQKVGAS-MMEFHMBZSA-N 336.438 1.698 30 40 EDEB N#Cc1cc(N2CCN(c3cc(N4CCCC4)ncn3)CC2)ccn1 2086884318 BHQLWOHEEYIXIV-UHFFFAOYSA-N 335.415 1.670 30 40 EDEB C=CCN(CC=C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)C(C)C 23076645 PYQIBAFQFLAMEL-OAHLLOKOSA-N 345.447 1.066 30 40 EDEB N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@H]2CCCO2)CC1 12598966 ZPOVSMUKTOPQGC-OAHLLOKOSA-N 335.429 1.044 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 101299324 KZUBXBGKDKMCLD-IDNUSFOCSA-N 344.845 1.961 30 40 EDEB CCCC(=O)N1CCCC[C@H]1C(=O)NCCNc1ncccc1C#N 71883262 WIVRDZSOCKWLQD-HNNXBMFYSA-N 343.431 1.663 30 40 EDEB Cc1cc(C)n(C[C@@H]2CCCN2CC(=O)N[C@@](C)(C#N)C2CC2)n1 70019109 FGBBUJDURYJBQM-WMZOPIPTSA-N 329.448 1.773 30 40 EDEB CCc1nnc2n1CCN(CC(=O)N(CCC#N)Cc1ccco1)C2 69516603 TUAFVBJGVYTPSE-UHFFFAOYSA-N 342.403 1.192 30 40 EDEB C[C@H](O)CN1CCC(CN(C)CCOc2ccc(C#N)cc2)CC1 69901787 HOXYSTUTNDDICR-INIZCTEOSA-N 331.460 1.962 30 40 EDEB N#CCc1ccc(OCC(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)cc1 72269637 QOEDBHDSEWPHOW-ZWKOTPCHSA-N 343.427 1.189 30 40 EDEB CC/N=C(/NCc1noc(C)n1)N1CCN(Cc2cccs2)CC1 88923696 ZYWLMCSTGOILGD-UHFFFAOYSA-N 348.476 1.723 30 40 EDEB C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 100035089 IXORZMNAPKEEDV-WITURMDCSA-N 346.379 1.027 30 40 EDEB Cn1cc(C(=O)N2CCC(COc3cc(C#N)ccn3)CC2)nn1 1775996101 UVMVHCURVCOBJA-UHFFFAOYSA-N 326.360 1.013 30 40 EDEB C=C(Br)CN1CCC(OCCN2CCOCC2)CC1 95406280 BOZRNNJSJVEKAX-UHFFFAOYSA-N 333.270 1.708 30 40 EDEB CCNC(=S)/N=C(\NCCc1c[nH]cn1)Nc1nc(C)cc(C)n1 14730372 CLHKSHYNGQKIEB-UHFFFAOYSA-N 346.464 1.311 30 40 EDEB N#Cc1ccccc1NC(=O)C(=O)NCC[C@H](O)c1ccsc1 217541000 HXJSJKIQAZKCMD-AWEZNQCLSA-N 329.381 1.798 30 40 EDEB N#Cc1ccc(N2CCN(c3nccc(N4CCCC4)n3)CC2)nc1 733188459 RDMKIUJHWMVRNP-UHFFFAOYSA-N 335.415 1.670 30 40 EDEB C[C@@H]1CCc2c(sc3ncn(CC(=O)NCCC#N)c(=O)c23)C1 31627511 BNPRCRJRDIHWCM-SNVBAGLBSA-N 330.413 1.613 30 40 EDEB CC1=C[C@@]2(C#N)C3(N=C(N)[C@]2(C#N)[C@@H](c2ccccc2)N1)OCCO3 6576948 LAOBLBUPVWWWQV-PVAVHDDUSA-N 335.367 1.326 30 40 EDEB N#Cc1cccc(NS(=O)(=O)[C@@H]2CS(=O)(=O)c3ccccc32)c1 58342568 NGTZNRBEHLHWDA-OAHLLOKOSA-N 348.405 1.829 30 40 EDEB CCN(CC)c1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)O)S2)cc1 6078471 MXNPGIULHHPZIE-VGSSETLESA-N 348.428 1.929 30 40 EDEB CN1CCN(C(=O)CN(C)c2ccc(C#N)cn2)[C@H](c2ccccc2)C1 49975478 LXZQYJZLLSVLQJ-SFHVURJKSA-N 349.438 1.905 30 40 EDEB Cn1c(=O)oc2ccc(S(=O)(=O)Nc3ccc(CC#N)cc3)cc21 6670469 QDPDUCPFLLRQDW-UHFFFAOYSA-N 343.364 1.998 30 40 EDEB N#Cc1ccc(N2CCC(NC(=O)N3CCC(CO)CC3)CC2)nc1 67470215 DYZBTPOREPMSHQ-UHFFFAOYSA-N 343.431 1.336 30 40 EDEB CCN(CC)S(=O)(=O)c1ccc(Sc2nccnc2C#N)nc1 69453972 FYQLEPLCCGDLOT-UHFFFAOYSA-N 349.441 1.925 30 40 EDEB C#CCN1CCN(C(=O)CCN2C(=O)CCc3cc(F)ccc32)CC1 96423723 PXCLMXMTRXDOAN-UHFFFAOYSA-N 343.402 1.272 30 40 EDEB C=CCNC(=O)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1 69972708 DHTHLWOONUERFJ-UHFFFAOYSA-N 337.323 1.835 30 40 EDEB C=CCOc1c(Cl)cc(CNCCNC[C@@H](C)O)cc1OC 22076678 RJJOPESNYFHVOI-GFCCVEGCSA-N 328.840 1.973 30 40 EDEB C[C@@H](NC(=O)NCCOc1ccc(CC#N)cc1)c1cnn(C)c1 96440323 CLAXSHHPMJTQEL-CYBMUJFWSA-N 327.388 1.925 30 40 EDEB Cc1ccc(S(=O)(=O)N2CCOC[C@@H]2C#N)cc1Br 96428504 YSSCORYOGVWING-JTQLQIEISA-N 345.218 1.671 30 40 EDEB C=CCNC(=O)c1ccc(N2CCCN(c3ncccn3)CC2)nc1 96410265 AEYGJSJXOIHVOQ-UHFFFAOYSA-N 338.415 1.504 30 40 EDEB CC1(C)CN(C(=O)c2ccc(-n3ncc(C#N)c3N)cc2)CCO1 66240274 HHVNKBISQGOLSY-UHFFFAOYSA-N 325.372 1.577 30 40 EDEB Cn1cc(C#N)cc1C(=O)NCC1(N2CCSCC2)CCCC1 75106972 OULFAPUOAYYTEK-UHFFFAOYSA-N 332.473 1.988 30 40 EDEB C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC)nnc1-c1ccncc1 6852544 HAAGDDMMFIASMA-JTQLQIEISA-N 346.416 1.462 30 40 EDEB Cn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O 57525675 VHHGGIGOLPWOSE-UHFFFAOYSA-N 334.335 1.211 30 40 EDEB C=CCNC(=O)[C@H](C)N1CCN(C(=O)Cc2ccccc2Cl)CC1 58325288 AUFVWQYGKQGWDZ-AWEZNQCLSA-N 349.862 1.717 30 40 EDEB Cc1nnc(N2CCN(C3=NCC(C)(C)S3)CC2)c(C#N)c1C 95409796 PALAWRKZTALMJG-UHFFFAOYSA-N 330.461 1.969 30 40 EDEB N#Cc1ccc(NCC(=O)N2CCN(C[C@@H]3CCCO3)CC2)cc1 65626264 JJDCWRSOZYBBCU-KRWDZBQOSA-N 328.416 1.293 30 40 EDEB N/C(=N/CCc1cc(Cl)c2c(c1)OCCO2)N1CCOCC1 95948299 HBHIHVRUGSXQKM-UHFFFAOYSA-N 325.796 1.301 30 40 EDEB C#CCN(C(=O)C1=NO[C@@H](c2ccccc2)C1)[C@@H]1CCS(=O)(=O)C1 69774544 DXHWZPVWSXVUOQ-GDBMZVCRSA-N 346.408 1.153 30 40 EDEB C=CCNC(=O)c1ccccc1NS(=O)(=O)CCOCCOC 83911758 GAYZXDMPYUHZTP-UHFFFAOYSA-N 342.417 1.007 30 40 EDEB CC(C)(CNc1ccc([N+](=O)[O-])cc1C#N)N1CCS(=O)CC1 72293285 SIFIHQOEZAZDQU-UHFFFAOYSA-N 336.417 1.721 30 40 EDEB N#Cc1cccnc1NCCN/C(=N/C1CC1)NC[C@H]1CCCO1 72738873 JYASEQSSFGOMBT-OAHLLOKOSA-N 328.420 1.242 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(CCC(=O)NC2CC2)CC1 89773107 WWZCRNCGSDVBPY-UHFFFAOYSA-N 343.387 1.257 30 40 EDEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\NC(=N)N[N+](=O)[O-])o1 408718216 BTINMDLPLNNZTD-CHHVJCJISA-N 348.275 1.503 30 40 EDEB CN(c1cccc(C#N)c1)[C@@H]1CCN(S(=O)(=O)c2cccnc2)C1 585139370 NUJLYDZGKMGELF-MRXNPFEDSA-N 342.424 1.853 30 40 EDEB Cc1nc2n(c1C)CCN(C[C@H](O)COc1ccc(C#N)cc1)C2 604558898 KBZAKHKYHWGJLH-INIZCTEOSA-N 326.400 1.627 30 40 EDEB Cc1cc(S(N)(=O)=O)sc1C(=O)N(C)Cc1ccc(C#N)cc1 69349973 GRXIZRHDGIGOIN-UHFFFAOYSA-N 349.437 1.848 30 40 EDEB COc1cccc(NC(=O)N(C)C2CN(c3nccnc3C#N)C2)c1 1776008772 MRFJSEAFLQHZCC-UHFFFAOYSA-N 338.371 1.709 30 40 EDEB N#Cc1ccnc(N2CCN(CC(=O)N3CCCCCC3)CC2)c1 55274141 LHJACHLQHUTMLS-UHFFFAOYSA-N 327.432 1.478 30 40 EDEB N#Cc1cccnc1N1CCCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1 56352785 QFWRIASQGYKTMR-SFHVURJKSA-N 348.406 1.996 30 40 EDEB N/N=C1/C(=O)N(C2CCCCC2)C(=O)[C@H]1C(=O)NC1CCCCC1 104278318 RPBSNEWYZGLSRS-MQRKLRRUSA-N 334.420 1.068 30 40 EDEB C=C(C)CN(CC)C(=O)[C@H](NS(=O)(=O)c1cccs1)[C@@H](C)O 76020182 ZSKABSVTYJXGCO-DGCLKSJQSA-N 346.474 1.200 30 40 EDEB C=C1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 58433882 OOSGUNOHPAKGNP-UHFFFAOYSA-N 333.413 1.671 30 40 EDEB Cc1nc(C#N)c(N2CCN(C(=O)CN(C)[C@@H](C)C(C)(C)C)CC2)o1 29719895 PYEOKAPEPADEOS-ZDUSSCGKSA-N 347.463 1.870 30 40 EDEB CC(C)OC/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2 64666838 VRIBHHNQWUYEKP-UHFFFAOYSA-N 329.374 1.918 30 40 EDEB CCOC(=O)/C=C/c1ccc(NC(=O)Cn2cnc(C#N)n2)cc1 14144463 DSLDSJNZBIHURH-VMPITWQZSA-N 325.328 1.365 30 40 EDEB C/N=C(/NCc1noc(C)n1)N[C@@H](C)c1cccc(-n2cccn2)c1 88982830 CGPOAGIOMNPTOU-LBPRGKRZSA-N 339.403 1.990 30 40 EDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C#N)CO 225642189 YNXXMMKKIFNSKV-SDDRHHMPSA-N 330.203 1.462 30 40 EDEB CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)[C@@H](C#N)C(=O)NC(C)C 102389279 GZNIRBDRAOVMJH-SJORKVTESA-N 341.411 1.756 30 40 EDEB CCOC(=O)C(=N/Nc1c(C)cccc1C)/C(C)=N/NC(N)=S 16952010 ULVKZOZHDDZHGI-IIIPZEARSA-N 335.433 1.844 30 40 EDEB COc1cccc2c(C)nc(N=C3NCN(C(C)(C)CO)CN3)nc12 19330678 NAYPYKFJIILPCH-UHFFFAOYSA-N 344.419 1.115 30 40 EDEB COC(=O)[C@H]1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1 202757824 JAIZWKRTJYBMBL-ZDUSSCGKSA-N 331.221 1.985 30 40 EDEB CC(=O)Nc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)cc1 5367421 KUDOFRIQLRCDEF-QGZVFWFLSA-N 329.356 1.610 30 40 EDEB COc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1OC 7615850 SRBNHDQDVFBEOB-UHFFFAOYSA-N 341.367 1.993 30 40 EDEB CC1=NOC(=O)/C1=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 100954011 CMHYMQWLPGDVST-MDWZMJQESA-N 332.337 1.910 30 40 EDEB C[C@@H](C/C(O)=N/S(=O)(=O)c1cccnc1)NC(=O)c1ccccc1 42322316 XLJINNFRGJFYDW-LBPRGKRZSA-N 347.396 1.935 30 40 EDEB N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 7365048 FHPQTVALUVFIMC-UHFFFAOYSA-N 345.380 1.766 30 40 EDEB N/C(=N/Cc1ccco1)NCCN1CCN(Cc2ccccc2)CC1 58154462 OEOHXSIHXKSGMF-UHFFFAOYSA-N 341.459 1.502 30 40 EDEB C=C1C[C@]23C[C@@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 100067109 SEEGHKWOBVVBTQ-OZGZIUBOSA-N 330.380 1.912 30 40 EDEB biogenic,in-vitro N#Cc1cnc2c(F)cc(F)cc2c1NC1CCN(CC(N)=O)CC1 72281154 RFBBTGKXOPUVJA-UHFFFAOYSA-N 345.353 1.746 30 40 EDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1cccc(O)c1)N2 102366311 YRRXVBYEXUXXHD-XFXZXTDPSA-N 327.340 1.312 30 40 EDEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccncc1 4413037 DBJDHRGYUJMASD-LBPRGKRZSA-N 338.367 1.659 30 40 EDEB CCNC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1 409372399 KRQQQPUPWMGVQP-YBEGLDIGSA-N 337.405 1.249 30 40 EDEB C[C@H]1C[C@]12C(=O)C1=C(C(=O)[C@@H]2O)[C@@]2(C)CC[C@@H](C)[C@@H](C)[C@H]2[C@H](O)[C@H]1O 68601782 WXCLYJRXZRNKLS-LWBSARSUSA-N 348.439 1.246 30 40 EDEB CN(CC#N)S(=O)(=O)c1cc(Br)cc2c1OCC2 96502819 QNEHSWFJWXPWIG-UHFFFAOYSA-N 331.191 1.528 30 40 EDEB CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@@H]1OC(=O)O[C@H]12 1772591515 ZWNYPEMDTBMSAZ-IDBNPNKFSA-N 340.372 1.057 30 40 EDEB C=CCNC(=S)NNc1nc(SC)ncc1N1CCOCC1 5671365 UYRAIDMWVNCVQJ-UHFFFAOYSA-N 340.478 1.012 30 40 EDEB CCOC(=O)C1=C(C)N[C@](Nc2nccs2)(C(F)(F)F)C1=O 100150053 PTLFIAXGZMMNFD-LLVKDONJSA-N 335.307 1.823 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1cnn(C)c1 53283556 OOTMXIZTBPQFNE-UHFFFAOYSA-N 327.388 1.188 30 40 EDEB C=CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C(C)C)n(C)c1=O 12516102 JBFAAAATVXGTGH-UHFFFAOYSA-N 342.403 1.466 30 40 EDEB Cc1nc([C@@H]2CCCN(C(=O)C(=O)Nc3cccc(C#N)c3)C2)no1 72235871 BOWSHZOXIHXRIA-CYBMUJFWSA-N 339.355 1.594 30 40 EDEB CCCc1nc(C(=O)[C@@H](C#N)C(=O)NC)nn1-c1ccccc1F 102708170 NSFFCNUFUUAXFD-SNVBAGLBSA-N 329.335 1.427 30 40 EDEB N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 101310901 JMKLQBRZYXNQTQ-AZNAFKMUSA-N 335.410 1.202 30 40 EDEB C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=C[C@@H]2OC(=O)[C@](C)([C@H]2O)[C@@H]1[C@@H]3C(=O)O 100069435 SLSYEBAZQRZQID-MYYBUYLISA-N 346.379 1.027 30 40 EDEB biogenic,in-vitro CS(=O)(=O)O[C@H]1CCN(C(=O)OCc2ccccc2)C[C@@H]1F 118210581 NJALJABJKAUGCY-STQMWFEESA-N 331.365 1.712 30 40 EDEB Cc1cnc(CN(C)[C@@H]2CCN(CC(=O)NC3(C#N)CCCC3)C2)o1 84258694 YSEGDRWJNUQZEW-OAHLLOKOSA-N 345.447 1.442 30 40 EDEB C[C@H](C(N)=O)N1CCN(c2ccc(C(F)(F)F)c(C#N)c2)CC1 97145052 RRMQRUZATNRUIE-SNVBAGLBSA-N 326.322 1.573 30 40 EDEB C=CCN1C(=O)[C@@](O)(c2c(C)nn(CCC#N)c2N)c2ccccc21 6848503 NVSKRGJZEPGQJV-SFHVURJKSA-N 337.383 1.456 30 40 EDEB N#Cc1ccc(N2CCN(Cn3ccc(C(F)(F)F)n3)CC2)nc1 71840980 SCOKXGCRGNESTM-UHFFFAOYSA-N 336.321 1.948 30 40 EDEB N#Cc1cccc(S(=O)(=O)NCc2nc(-c3cccs3)n[nH]2)c1 71904733 BRSSWJMFFVUHIG-UHFFFAOYSA-N 345.409 1.883 30 40 EDEB Cn1cc([C@]2(C)CN(C(=O)NCC#Cc3ccccc3)CCO2)cn1 98020268 MGGFPMHRWQWTAP-IBGZPJMESA-N 338.411 1.729 30 40 EDEB CC(C)n1cnnc1[C@H]1CCCN(S(=O)(=O)CCCC#N)C1 95986160 CHWZDRJZGAXPDH-ZDUSSCGKSA-N 325.438 1.672 30 40 EDEB C=CCN1C(=O)/C(=C/c2ccc(N(CC)CC)o2)C(=O)NC1=S 408903749 YHKZIECJHASVBY-ZRDIBKRKSA-N 333.413 1.939 30 40 EDEB CCOC(=O)N1CCC(NC(=O)C(=O)Nc2ccccc2C#N)CC1 38490211 SFSXNGLMKFCHIC-UHFFFAOYSA-N 344.371 1.234 30 40 EDEB CN(Cc1ccccc1)S(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1c1cnn(C)c1 78556495 YXLUSIMVTZQBCF-HUUCEWRRSA-N 348.428 1.857 30 40 EDEB O=S(=O)(/N=C(\O)C[C@H]1CCCO1)N1CCc2sccc2C1 78556621 ANKDSCRWOFUIGL-LLVKDONJSA-N 330.431 1.877 30 40 EDEB NC(=O)N1CC[C@H](NC(=O)C#Cc2ccc(C(F)(F)F)cc2)C1 191666355 JWOAEIPVXPTCND-LBPRGKRZSA-N 325.290 1.326 30 40 EDEB C=C(C)CNS(=O)(=O)c1cnccc1I 575442743 QMWPOOGKQZUCEJ-UHFFFAOYSA-N 338.170 1.541 30 40 EDEB CN1CCN(CCCN(C)C(=O)NCc2cc(C#N)ccc2F)CC1 95996580 LWVLDFMKOXGOKL-UHFFFAOYSA-N 347.438 1.476 30 40 EDEB C=CCN1CCO[C@@H]2CN(C(=O)c3ncnc(C)c3C)CC[C@@H]2C1 1565548578 FQJCJHYZOOXFRA-HZPDHXFCSA-N 330.432 1.442 30 40 EDEB COc1ccc(N2C(=O)N(CC#N)S(=O)(=O)c3cccnc32)cc1 49420929 GJCBBWHSOQZBDD-UHFFFAOYSA-N 344.352 1.876 30 40 EDEB CN(CC(=O)NCCC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 52638615 OKFNFPBWOGREDF-DZGCQCFKSA-N 342.226 1.913 30 40 EDEB CS(=O)(=O)c1cccc(S(=O)(=O)/N=C(\O)C2CCCC2)c1 54487093 FELNPLZVFCMLJT-UHFFFAOYSA-N 331.415 1.926 30 40 EDEB COC(=O)[C@]1(CC(=O)c2ccc(C)cc2)N=C(S)NC(=O)[C@H]1C#N 6487093 XUQJUIISTGBKCL-BDJLRTHQSA-N 345.380 1.035 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 100237598 VKYNYPBNPCWUIW-HYPNLTRTSA-N 327.296 1.575 30 40 EDEB Cc1cc(NC(=O)CN2CCN(c3cc(C#N)ccn3)CC2)no1 44907349 STEHINRLTDMCRI-UHFFFAOYSA-N 326.360 1.010 30 40 EDEB O=C1C=C([C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2O)c2ccccc2C1=O 100929015 AUHCWHZLBNAJIG-OXQOHEQNSA-N 332.311 1.892 30 40 EDEB CCOC(=O)[C@H](/C=N\S(=O)(=O)c1ccc(C)cc1)[n+]1ccccc1 104197421 UFSRRAFULLCTEZ-CQUHBBLWSA-N 347.416 1.846 30 40 EDEB Cn1ncc(/N=C/c2ccc([N+](=O)[O-])cc2)c1C(=O)N1CCOCC1 13113873 IKDOIRVICQDVHN-LICLKQGHSA-N 343.343 1.551 30 40 EDEB CCCCN(C(=O)Cn1c(=O)c(C#N)cn(CC)c1=O)[C@H](C)CC 14075664 TZCQYTWFFVGXIP-CYBMUJFWSA-N 334.420 1.329 30 40 EDEB COc1ccc([C@@H](O)CNc2ncnc3c2cnn3CCC#N)cc1 65540442 OBZFLPFVNFTEKU-HNNXBMFYSA-N 338.371 1.894 30 40 EDEB S=C(NC[C@H]1CCCO1)N/N=C/c1ccc(N2CCOCC2)cc1 6548078 PBPRNCKJZBAFGZ-PUMYGXPMSA-N 348.472 1.500 30 40 EDEB C[C@@H]1CCCC[C@@H]1NC(=O)CO/N=C(/N)CN1CCOC(C)(C)C1 69778082 VWDJBVBCTSNABJ-KGLIPLIRSA-N 340.468 1.081 30 40 EDEB Cc1cccc(N(CCC#N)C(=O)Cn2cnnc2[S@](C)=O)c1C 71899910 PGKRPYCWBKLWEI-XMMPIXPASA-N 345.428 1.579 30 40 EDEB CC(C)C[C@@H](C(=O)NCC1CCN(CC#N)CC1)N1CCCCC1=O 88390141 LXZHDUNPUNGOAN-KRWDZBQOSA-N 348.491 1.765 30 40 EDEB CC(C)S(=O)(=O)CCN1CCN([C@H](C#N)c2ccccc2)CC1 89890977 QDFLDIYEFHYTNX-QGZVFWFLSA-N 335.473 1.692 30 40 EDEB COc1cccc(/C=N\N2C(=O)CSC2=S)c1OCC(=O)O 409350688 SGAXPPBUWZKRRT-RZNTYIFUSA-N 340.382 1.353 30 40 EDEB Cn1cnnc1CS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 195580579 PUZWDXQTKXQOFY-UHFFFAOYSA-N 330.291 1.679 30 40 EDEB CCOc1ccc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)cn1 1776007981 QADQPPYERUBMCA-UHFFFAOYSA-N 338.371 1.103 30 40 EDEB CN(C1CCN(Cc2cccc(C#N)c2)CC1)S(=O)(=O)C1CC1 2087143982 NWYRRRCSKOVXRT-UHFFFAOYSA-N 333.457 1.947 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccco2)C(OC)(OC)C1(OC)OC 340817 VZAWRSFSFUMBCY-JSGCOSHPSA-N 339.344 1.428 30 40 EDEB C=C(CO)C(=O)O[C@@H]1CC(=C)[C@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 4098182 KHSCYOFDKADJDJ-PHPOFCCKSA-N 346.379 1.058 30 40 EDEB in-man CCN1CCC[C@H]1CN/C(N)=N/Cc1ccc(-n2cccn2)cc1 75583752 JLZQUOGRQWRWQN-KRWDZBQOSA-N 326.448 1.761 30 40 EDEB N#Cc1cc(N2CCC(CS(N)(=O)=O)CC2)c2ccccc2n1 75051019 GKHARJHTMNUXHM-UHFFFAOYSA-N 330.413 1.611 30 40 EDEB COc1ccc(/C=C/C(=O)O/N=C(\N)c2cccnc2)cc1OC 5996008 YLFIAEGQZGQKHO-SOFGYWHQSA-N 327.340 1.976 30 40 EDEB N#Cc1ccc(CCC(=O)N2CCC[C@@H](N3CCNC3=O)C2)cc1 71830368 GNEGNHJHTQDTSV-MRXNPFEDSA-N 326.400 1.507 30 40 EDEB N#CCN(CC#N)C(=O)c1cc(Br)c2c(c1)OCCO2 71184980 PNGDPTOVKVQHRH-UHFFFAOYSA-N 336.145 1.710 30 40 EDEB COc1ccc(O)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1 409149308 BFFAUNBMRQMWCW-KQGAXGGBSA-N 326.352 1.932 30 40 EDEB Cc1nc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@@H]3C2)nc(O)c1F 1888866836 DMIZXCPRVFRANM-BETUJISGSA-N 340.362 1.469 30 40 EDEB Cn1ncc2c(N3C[C@@H]4CN(c5ccc(C#N)cn5)C[C@H]4C3)ncnc21 1889149010 VWGBYKRSKGEDDK-KBPBESRZSA-N 346.398 1.203 30 40 EDEB C[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@H]1CO 108138721 QDDJFIFAXCMIHK-HZMBPMFUSA-N 328.821 1.993 30 40 EDEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc3ccccc3n2)C1=O 58277813 HXTKVXQOLPJMJU-UHFFFAOYSA-N 338.323 1.150 30 40 EDEB C[C@@]1(C2CC2)NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O 24089656 HKQQVDKEBWEWPY-KSSFIOAISA-N 343.383 1.213 30 40 EDEB C[C@](C#N)(NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3)C1CC1 6111610 PUXKCCQXLDFEPH-QGZVFWFLSA-N 342.424 1.755 30 40 EDEB N#Cc1ccc(O[C@@H]2CN(C3CCOCC3)Cc3ccnn3C2)nc1 306129835 IOLPGXQBPPZERR-QGZVFWFLSA-N 339.399 1.592 30 40 EDEB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)COc2ccccc2C#N)C1 6996920 BOAHDOCVDINMSX-KBPBESRZSA-N 330.384 1.985 30 40 EDEB CCOC(=O)[C@@H]1CCCCN1C(=O)COC(=O)c1ccc(C#N)cc1 8069247 FECBLSGDUIPVRZ-HNNXBMFYSA-N 344.367 1.659 30 40 EDEB C[C@H]1CN(CCOc2ccc(C#N)cc2)CCN1Cc1nccn1C 70015863 UNXGFFMMESXFGU-INIZCTEOSA-N 339.443 1.877 30 40 EDEB C#CCNC(=O)CNC(=O)NCc1ccnc(OC2CCCCC2)c1 69536578 CEZUJHCOIHRDOO-UHFFFAOYSA-N 344.415 1.342 30 40 EDEB CN(Cc1cc(C#N)ccc1F)C(=O)CN1CCc2cncnc2C1 69629831 OXGYTHMALJOCFI-UHFFFAOYSA-N 339.374 1.504 30 40 EDEB N#Cc1c(NC(=O)CCN2CCN(CCO)CC2)sc2c1CCC2 69655707 ICELCHTXDDDNQQ-UHFFFAOYSA-N 348.472 1.047 30 40 EDEB CC/N=C(/NCCc1ccc2c(c1)CCO2)NCc1nccn1C 95963053 FSGPXNIAELTCSX-UHFFFAOYSA-N 327.432 1.653 30 40 EDEB CCN1CCN(c2nn(-c3ccccc3[N+](=O)[O-])nc2C#N)CC1 256045612 ACNDHWNCZMZTPZ-UHFFFAOYSA-N 327.348 1.189 30 40 EDEB N#Cc1ccc(N2CCC[C@@](O)(CC(N)=O)C2)c(Br)c1 591618598 HTBWORBFICWURF-CQSZACIVSA-N 338.205 1.527 30 40 EDEB COC(=O)/C(=N/NC1=C(C)[C@H](C)[C@@H](c2ccccc2)C1=O)C(C)=O 1554503471 LPENBMIDOZQTRC-DOTPLQIMSA-N 328.368 1.971 30 40 EDEB COc1ccccc1NC(=O)/C(=C/[C@H]1CC(=O)NC1=S)C(C)=O 5855222 SICCQPPYVHNOEK-VUBLIPMDSA-N 332.381 1.613 30 40 EDEB C/C(=N\NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccc[n+]([O-])n1 16957279 AUWDZKJNJNBFAD-DTQAZKPQSA-N 334.401 1.343 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1 5396886 YFSPXXBZIYXLRM-PMLWWNAGSA-N 338.454 1.612 30 40 EDEB S=C(N/N=C/c1ccc2c(c1)OCO2)N[C@H]1CN2CCC1CC2 1657151 BPEIIYDBRUQBAO-TVYFDWKESA-N 332.429 1.308 30 40 EDEB C#CCNC(=O)CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O 1888983052 NAIAXQPZQCBVIO-UHFFFAOYSA-N 338.342 1.442 30 40 EDEB N#CCN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 24585964 RDGKMILBGVSDNF-UHFFFAOYSA-N 329.791 1.531 30 40 EDEB C=CCN1CCO[C@H]2CN(C(=O)c3cc(C4CC4)on3)CC[C@H]2C1 1565548505 DGLJBMWGJVBFHW-YOEHRIQHSA-N 331.416 1.901 30 40 EDEB Cc1nc(C#N)c(N2CCN(C(=O)CN3C[C@@H](C)C[C@H](C)C3)CC2)o1 31582781 VHQIWVOWSHTKGS-KBPBESRZSA-N 345.447 1.481 30 40 EDEB C[C@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H](C)O1 54563077 FBNWKULJNKNODL-KBPBESRZSA-N 328.416 1.805 30 40 EDEB C[C@H](OC(=O)CNC(=O)c1ccco1)C(=O)Nc1ccccc1C#N 3380954 UHZYOMTVYUCVFD-NSHDSACASA-N 341.323 1.451 30 40 EDEB CCCc1noc(CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)n1 58367504 YLBYJBHQDPCNML-KRWDZBQOSA-N 339.355 1.861 30 40 EDEB C=CCNC(=O)NC(=O)COC(=O)CSCc1c(C)noc1C 6558686 QZXDSGLDJNPHSB-UHFFFAOYSA-N 341.389 1.080 30 40 EDEB CN(C)CCNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 20610250 HSZUQBRKIIWDTG-GJWPJNNNSA-N 336.476 1.665 30 40 EDEB biogenic C[C@@H](NC(=O)C1CCC1)/C(O)=N/S(=O)(=O)c1ccc(F)c(F)c1 66230086 XGAMROYALZABLX-MRVPVSSYSA-N 346.355 1.915 30 40 EDEB COc1cc2c(nn1)CCN(C[C@@H](O)COc1ccc(C#N)cc1)C2 89432345 SZMJCPHXGQZGSB-OAHLLOKOSA-N 340.383 1.155 30 40 EDEB N#Cc1cccc(C(=O)N2CCn3nnc(COCC4CC4)c3C2)c1 96084269 NKRCEKZDJAHIIB-UHFFFAOYSA-N 337.383 1.732 30 40 EDEB C=CCN1CC[C@H](N(C)S(=O)(=O)c2cc(F)c(C)cc2F)C1=O 281699003 ZPDPMSWRLPHRBQ-ZDUSSCGKSA-N 344.383 1.681 30 40 EDEB C=CCN1CCN([C@@H](CC(C)C)c2nnnn2C[C@@H]2CCCO2)CC1 19446829 PROXJPZZKURZLX-IRXDYDNUSA-N 348.495 1.743 30 40 EDEB Cc1noc(C)c1CC(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225484358 TXNAEXBXCBZJNR-CYBMUJFWSA-N 341.371 1.566 30 40 EDEB CC(C)C(=O)N[C@H]1COC2(CCN(C(=O)C3(C#N)CCCC3)CC2)C1 1614946777 DAROCAQMTJIXLQ-OAHLLOKOSA-N 347.459 1.993 30 40 EDEB Cc1[nH]c(=O)nc(SCC(=O)N[C@H](C)c2cccs2)c1C#N 32776406 LWTLSZLKQFXXOU-SECBINFHSA-N 334.426 1.981 30 40 EDEB Cn1c(=O)n(C)c2cc(C[C@@H](C#N)C(=O)NCc3cccnc3)ccc21 61717573 YTYIIAWOLRPEBK-HNNXBMFYSA-N 349.394 1.271 30 40 EDEB C=CCNc1nnc(SCC(=O)NC(=O)c2cccn2C)s1 7974551 FZYREAORGUOAOH-UHFFFAOYSA-N 337.430 1.523 30 40 EDEB COCc1cc(/C=C/C(=O)c2c(O)[nH]c(=O)sc2=O)ccc1OC 36621731 WPWFQERXMHXEOJ-HWKANZROSA-N 349.364 1.553 30 40 EDEB C[C@@]1(c2ccc(C(N)=O)cc2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 65585273 RFVBISMDRBCIQP-IBGZPJMESA-N 348.362 1.624 30 40 EDEB CCC[C@H](C)NC(=O)COC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 7673921 YDBSCBUXYQPQQL-NSHDSACASA-N 347.415 1.644 30 40 EDEB N#Cc1ccc(N2CCC[C@H](Nc3ccc4nnnn4n3)C2)c(F)c1 68769275 ZDMRDLYTTROXIP-LBPRGKRZSA-N 338.350 1.611 30 40 EDEB C[C@H]1CN(C(=O)COC(=O)COc2ccccc2C#N)C[C@H](C)O1 8184832 UOEUKNIYAPWJRL-STQMWFEESA-N 332.356 1.116 30 40 EDEB CCc1nc(CN2CCC[C@@H](N(C)c3ncccc3C#N)C2)no1 71882268 SAGUIDNVCURAKR-CQSZACIVSA-N 326.404 1.999 30 40 EDEB COc1ccc(/C=N/OCC(=O)OCC(=O)N2CCC(C)CC2)cc1 8726550 HSSDZHUIBNCUMY-YBFXNURJSA-N 348.399 1.847 30 40 EDEB C[C@H](NC1CCN(CCS(C)(=O)=O)CC1)c1ccc(C#N)cc1 97034521 HLVQTCPHQQJMHI-AWEZNQCLSA-N 335.473 1.718 30 40 EDEB COc1cc(/C=N/N=C2NC(=O)CS2)cc(OC)c1OC(C)=O 408976553 RKWCNGZXFUXZGA-GIDUJCDVSA-N 337.357 1.182 30 40 EDEB C[Si](C)(C)C#Cc1ccc(CNC(=O)[C@H]2CCS(=O)(=O)C2)cc1 1615606177 UPMBRHBQEPOXNB-INIZCTEOSA-N 349.528 1.966 30 40 EDEB N#Cc1ccc(S(=O)(=O)CCn2nc(-c3ccco3)oc2=O)cc1 78999159 JNVPFVSNEQUSFG-UHFFFAOYSA-N 345.336 1.442 30 40 EDEB N#Cc1ccc(N2CCC[C@@H](n3cc(CCCO)nn3)C2=O)cc1 603239888 UXHRUNCERCYTQU-MRXNPFEDSA-N 325.372 1.443 30 40 EDEB C[C@H](OCCCNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 40480183 YEYSQFBGGFGMJO-ZDUSSCGKSA-N 342.399 1.535 30 40 EDEB Cc1ccc(-n2nnc(C(=O)[C@H](C#N)C(=O)NC(C)C)c2C)cc1 103590690 PCIRKRPSBMJSTE-AWEZNQCLSA-N 325.372 1.731 30 40 EDEB Cc1nc(CN(C)[C@@H]2CCN(CCOc3ccc(C#N)cc3)C2)no1 78890902 QPSSPPGYZRTZOQ-MRXNPFEDSA-N 341.415 1.835 30 40 EDEB Cc1csc(N2CCN(CC(=O)N[C@](C)(C#N)C3CC3)C[C@H]2C)n1 106840792 KVDYZMFGJAOBDO-CXAGYDPISA-N 347.488 1.771 30 40 EDEB CCCc1noc(CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)n1 58367503 YLBYJBHQDPCNML-QGZVFWFLSA-N 339.355 1.861 30 40 EDEB CCOC(=O)/C(C(N)=O)=C(O)/C(O)=C/C(=O)c1ccc(Cl)cc1 101655712 AFHOETPUASYBPB-GIWBUXNHSA-N 339.731 1.825 30 40 EDEB CC1(C)CC(=O)C2=C(C1)[C@@H](c1cccnc1)c1c([nH]c(=O)[nH]c1=O)N2 100927012 VUTCVVANBWWSDL-GFCCVEGCSA-N 338.367 1.659 30 40 EDEB CC(C)(C)C(=O)NCC/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 48599648 GKADNZUBCCVXII-UHFFFAOYSA-N 337.401 1.756 30 40 EDEB C=CCOC(=O)CSC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC 4014062 CWFJALXWVWMLHD-NSHDSACASA-N 347.433 1.905 30 40 EDEB CN1CCc2ncnc(N3CCN(c4ccc(C#N)cn4)CC3)c2C1 65475467 YVICARWBGRZLND-UHFFFAOYSA-N 335.415 1.058 30 40 EDEB CCCS(=O)(=O)NC1CCN(c2ncc(C#N)cc2Cl)CC1 65515933 YJLPSJOYNKEXIB-UHFFFAOYSA-N 342.852 1.905 30 40 EDEB CCOC(=O)c1cnc(SCC(=O)NC2(C#N)CCCC2)nc1N 5969626 BANKPPQYZQVJKH-UHFFFAOYSA-N 349.416 1.280 30 40 EDEB CCN(Cc1ccccc1)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O 7534580 BJCNXTDCGAGQIE-UHFFFAOYSA-N 340.339 1.677 30 40 EDEB C=CCn1c(C)nnc1S(=O)(=O)CC(=O)N[C@@H]1CCCC[C@@H]1C 72289650 MWYWTRNJKZUNJS-WCQYABFASA-N 340.449 1.241 30 40 EDEB CC(C)N(C)CC(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1 75180763 YYFRJIGHDHOVFM-UHFFFAOYSA-N 330.432 1.798 30 40 EDEB C=CCN(CC=C)CC(=O)Nc1cc(-n2cnnn2)ccc1Cl 96473632 VYCKQHUDFYYYTM-UHFFFAOYSA-N 332.795 1.928 30 40 EDEB N#Cc1c(NC[C@H]2CNCCCO2)nc2c(c1C#N)CCCCCC2 333629525 GJWRRALONUYODX-CQSZACIVSA-N 339.443 2.274 30 40 EDEB CN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1cccs1 6220223 JXTWGIOTIZYVSF-UHFFFAOYSA-N 335.410 1.879 30 40 EDEB CC(=O)N1CCN(C(=O)[C@H](Oc2ccccc2C#N)C(C)C)CC1 42939416 BIKFWKZEWUKTRJ-QGZVFWFLSA-N 329.400 1.652 30 40 EDEB N#Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 3222914 JFEGVOJBNUBVKW-UHFFFAOYSA-N 339.351 1.515 30 40 EDEB CN(CCC#N)C(=O)CN1CCCC[C@@H]1CNC(=O)OC(C)(C)C 58377588 SECBUUONSPENGD-CQSZACIVSA-N 338.452 1.738 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 101317385 BWVZMJNUGVSKPH-IDNUSFOCSA-N 344.845 1.961 30 40 EDEB N#Cc1cccnc1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 49706687 XJDLJALMSVUNAH-UHFFFAOYSA-N 336.351 1.644 30 40 EDEB N#CCCn1ncc2c(N3CCN(Cc4ccco4)CC3)ncnc21 65520117 UUXGJTJLKNOTPM-UHFFFAOYSA-N 337.387 1.655 30 40 EDEB C=CCNC(=O)NC(=O)COC(=O)c1oc2ccc(OC)cc2c1C 4524816 MRHGQZKWXGZZMY-UHFFFAOYSA-N 346.339 1.918 30 40 EDEB N#Cc1ccc(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1 71768191 HWXGULZNCAMMMT-UHFFFAOYSA-N 340.427 1.504 30 40 EDEB N#CCNC(=O)CNc1ccc(I)cc1Cl 96455513 RVPBRRIKTGAEMP-UHFFFAOYSA-N 349.559 1.996 30 40 EDEB COC(=O)c1cc([N+](=O)[O-])cn(Cc2ccc(F)cc2C#N)c1=O 69519200 SMNHUXWYKFURNN-UHFFFAOYSA-N 331.259 1.602 30 40 EDEB N#CCCn1ncc2c(Nc3cnn(C[C@@H]4CCCO4)c3)ncnc21 97199927 VHDUQFJTSIHGLP-ZDUSSCGKSA-N 338.375 1.859 30 40 EDEB Cc1c(N2CCC[C@H](N3CCNC3=O)C2)cc(C#N)cc1[N+](=O)[O-] 75138712 FKTWVPUHKTZNSO-ZDUSSCGKSA-N 329.360 1.769 30 40 EDEB COCc1nc2n(n1)C[C@H](/N=C(/O)N(C)Cc1cscn1)CC2 329812496 SBFRQBUALCDAJF-SNVBAGLBSA-N 336.421 1.242 30 40 EDEB C/N=C(/NCc1ncnn1C)N1CC[C@H](N(C)Cc2ccccc2)C1 86665575 FLGGOLPBXLALBD-INIZCTEOSA-N 341.463 1.097 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1 222320833 IAYDKOSTOQHWAU-WKFSSCBWSA-N 337.335 1.982 30 40 EDEB N#Cc1ccc(N2CCCN(C(=O)CCCn3cncn3)CC2)cc1 54794350 IAAYMONHUFWFOS-UHFFFAOYSA-N 338.415 1.669 30 40 EDEB C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CCCC)nn1 8298126 DPCJZPYWLSVKMZ-NXHRZFHOSA-N 345.491 1.976 30 40 EDEB biogenic,in-vitro Cc1ccc(C(=O)N2CCN([C@@H](C)C(=O)N(C)CCC#N)CC2)cc1 52751260 DGNRLFANWKHKHB-INIZCTEOSA-N 342.443 1.513 30 40 EDEB C/C(=N\OCC(=O)OCC(=O)c1ccc[nH]1)c1ccc2c(c1)OCO2 9951934 JRXCKMRHDRIGSX-YBFXNURJSA-N 344.323 1.910 30 40 EDEB CCC[C@H](C)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 58295609 IQDFDSFECGWNNU-SGTLLEGYSA-N 342.399 1.630 30 40 EDEB Cn1cccc1[C@H](CNC(=O)c1ccc(C#N)cc1)N1CCOCC1 21152351 DSYAMPVBZIUMLJ-SFHVURJKSA-N 338.411 1.700 30 40 EDEB CN(Cc1cccc(F)c1)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O 7534748 FVZNLINZPPLCLX-UHFFFAOYSA-N 344.302 1.426 30 40 EDEB CS(=O)(=O)CCN1CCC(Nc2snc(Cl)c2C#N)CC1 68766862 QNCKMXMUIQIPAA-UHFFFAOYSA-N 348.881 1.589 30 40 EDEB Cc1cnn(CC(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)c1 71830307 HRZFQCHVHVNGQZ-QGZVFWFLSA-N 329.448 1.808 30 40 EDEB CCCCCCN/C(N)=N/Cc1cccnc1N1CCN(C)CC1 71847262 JLPGAPPUKHWGBO-UHFFFAOYSA-N 332.496 1.818 30 40 EDEB N#Cc1cc(NC(=O)C(=O)NCc2ccccc2CO)ccc1Cl 69812873 FVRHCVKGJLPKGR-UHFFFAOYSA-N 343.770 1.959 30 40 EDEB N#Cc1ccc(OCCCN2CCO[C@H](Cn3cncn3)C2)cc1 69974393 ODYOTRMFXLNRER-KRWDZBQOSA-N 327.388 1.320 30 40 EDEB COCCN1CCC(CNC(=O)[C@H](C)Oc2cccc(C#N)c2)CC1 89478572 NCNIJZDMEAZZTK-HNNXBMFYSA-N 345.443 1.800 30 40 EDEB C=CCN1CCN(C)C2(CCN(C(=O)CC(F)(F)F)CC2)C1=O 96230087 USYBZHCDELFAFU-UHFFFAOYSA-N 333.354 1.260 30 40 EDEB N#Cc1ccc(S(=O)(=O)N[C@@H]2C[C@@H](O)C23CCC3)cc1Cl 585091984 YWEKBJYMZUEREX-CHWSQXEVSA-N 326.805 1.793 30 40 EDEB N#Cc1c(F)cccc1Nc1cnn(C[C@H](O)CN2CCOCC2)c1 69740573 DAGJJNFQRVELSR-CQSZACIVSA-N 345.378 1.331 30 40 EDEB CN(C(=O)CN1CCC[C@@H](Cn2cncn2)C1)C1(C#N)CCCCC1 69819719 QOSWJQVPRFWRRO-MRXNPFEDSA-N 344.463 1.675 30 40 EDEB CCc1cc2c(=O)n(CC(=O)NC3(C#N)CCCC3)cnc2s1 28032788 KGUAKLRFVGFUDZ-UHFFFAOYSA-N 330.413 1.973 30 40 EDEB C=CCNC(=O)NC(=O)CN1CCC([C@H](O)c2ccccc2)CC1 29476343 YRUHALBCGIDAPJ-QGZVFWFLSA-N 331.416 1.444 30 40 EDEB N#Cc1ccc(NC(=O)COC(=O)c2ccccc2NCCO)cc1 5279334 HCHVAIFWTPNBFX-UHFFFAOYSA-N 339.351 1.758 30 40 EDEB C#CCOc1cccc(NC(=O)CS[C@H]2CCS(=O)(=O)C2)c1 71888337 SGTXCPAGUBAMQT-AWEZNQCLSA-N 339.438 1.557 30 40 EDEB C=CCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 69323597 CQQMABZBDBLOAW-UHFFFAOYSA-N 333.413 1.357 30 40 EDEB CCc1nc2n(n1)C[C@@H](NCCC(=O)Nc1sccc1C#N)CC2 69601051 FTSMCJXRPHXSRH-LBPRGKRZSA-N 344.444 1.707 30 40 EDEB Cn1cc(CN2CCCN(c3ccc([N+](=O)[O-])c(C#N)c3)CC2)cn1 97144814 JWPPKQGERAJWSF-UHFFFAOYSA-N 340.387 1.912 30 40 EDEB CC(=O)N1CCN([C@H]2CN(Cc3ccc(F)cc3C#N)C[C@H]2C)CC1 76055741 ZDNJTTLPGUUIMY-KUHUBIRLSA-N 344.434 1.682 30 40 EDEB CCN(CC)S(=O)(=O)c1ccc([C@H](C#N)C(=O)[C@@H]2C[C@@H]2C)nc1 79330773 OYSQRZMSTCHEGT-YUTCNCBUSA-N 335.429 1.944 30 40 EDEB N#Cc1cccc(CN2CCN3C(=O)N(C4CCOCC4)C[C@H]3C2)c1 85436213 SSDURPBUEQZUFQ-GOSISDBHSA-N 340.427 1.659 30 40 EDEB biogenic,in-vitro N#Cc1c(Br)cccc1N1CCC[C@](O)(CC(N)=O)C1 591620779 YAEYJRZTTBETKB-AWEZNQCLSA-N 338.205 1.527 30 40 EDEB CC(C)(C)n1ncnc1CN(c1cccc(C#N)c1)S(C)(=O)=O 282271142 ORZPBRPMDRVDTQ-UHFFFAOYSA-N 333.417 1.871 30 40 EDEB COCCOC(=O)C1=C(N)OC2=C(CCCC2=O)[C@H]1c1ccncc1 5798298 GFHYIZQXHZHPBV-CQSZACIVSA-N 344.367 1.562 30 40 EDEB N#CC1(NC(=O)COC(=O)CN2CCCCCC2=O)CCCCC1 5540034 YIAOIWGQORBLJV-UHFFFAOYSA-N 335.404 1.275 30 40 EDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)c2ccc3nccnc3c2)C1 225801851 RTQGIRVTRYPVAT-ZDUSSCGKSA-N 346.350 1.585 30 40 EDEB C#CCNC(=O)[C@H](C)N1CCN(c2ncc(Cl)cc2Cl)CC1 52040245 UUOPBFACJNIXAM-NSHDSACASA-N 341.242 1.648 30 40 EDEB O[C@@H]1CO[C@H](C(/C=N\Nc2ccccc2)=N\Nc2ccccc2)[C@@H]1O 104228526 AMMPDFHXMLCNCO-BUTBMNBVSA-N 340.383 1.673 30 40 EDEB C=CCN(CC(F)(F)F)C(=O)c1ccc(OCC(N)=O)c(OC)c1 58065904 FZOMKHKISLJMJT-UHFFFAOYSA-N 346.305 1.750 30 40 EDEB CN(Cc1nnc(C2CC2)n1C)[C@H]1CCN(C[C@H](C#N)CCC#N)C1 84304115 QNLFTUNUSRYARS-HOCLYGCPSA-N 341.463 1.642 30 40 EDEB C#CCN(Cc1nc(CS(C)(=O)=O)no1)[C@H]1CCc2ccccc21 72577979 MDNFBGHQBRWEKJ-HNNXBMFYSA-N 345.424 1.737 30 40 EDEB C=CCc1c(COC)nc(N2CCN(c3ccccc3)CC2)[nH]c1=O 22448648 SJAXAULGDVSJHF-UHFFFAOYSA-N 340.427 1.971 30 40 EDEB COc1ccc(C2=NO[C@H](C/N=C(\S)N3CCOCC3)C2)cc1 13598605 OHWVUYLCZAGHLW-AWEZNQCLSA-N 335.429 1.806 30 40 EDEB N#Cc1ccc(NCC(=O)NC2CCN(c3ncccn3)CC2)cc1 64724792 XYSMSEAQXGPUJS-UHFFFAOYSA-N 336.399 1.545 30 40 EDEB Cc1ccc(S(=O)(=O)C/C(N)=N/OC(=O)c2cccs2)cc1 6275361 AJMFJMFDZSBLJU-UHFFFAOYSA-N 338.410 1.959 30 40 EDEB N#Cc1nc(N2CCN(CC(=O)N3CCCCC3)CC2)ccc1Cl 65552406 CIQYTRROOSEJTG-UHFFFAOYSA-N 347.850 1.741 30 40 EDEB C[C@@H](OCC1CC1)C(=O)N1CCCN(c2ncccc2C#N)CC1 65522985 NJGVFCRGVJCIJK-CQSZACIVSA-N 328.416 1.807 30 40 EDEB COc1ccc(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1 4685147 FJVUDKVXSPQNJX-UHFFFAOYSA-N 345.311 1.846 30 40 EDEB N#CCCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1 69633098 SOOLXNIXMLPRSG-ZDUSSCGKSA-N 337.401 1.329 30 40 EDEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCN(Cc2ncc[nH]2)CC1 72282100 FVOTYMNMHRAFIN-CQSZACIVSA-N 339.399 1.393 30 40 EDEB C=CCNC(=O)[C@@H](C)N(C)C[C@@H](c1cccs1)N1CCOCC1 89478607 RZYVVHCELDNOBM-CABCVRRESA-N 337.489 1.744 30 40 EDEB COCCOc1cccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)c1 48310489 PKEYZZJGXIYPFN-LXXRFIIISA-N 330.336 1.940 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H]31 222251778 LXYMPVBGLASBCK-SHYRPZDRSA-N 337.335 1.982 30 40 EDEB COC(=O)[C@H]1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)C1 382584162 FGSGYFMGJKEVNA-LBPRGKRZSA-N 332.209 1.380 30 40 EDEB COCCNS(=O)(=O)c1ccc(C#N)cc1NCCc1ccco1 1615050908 NGIDUUVXIFWJNN-UHFFFAOYSA-N 349.412 1.731 30 40 EDEB CN(C)c1nc2c(s1)CN(S(=O)(=O)CC(C)(C)C#N)CC2 1615585476 IDPJKLNIYIZDTQ-UHFFFAOYSA-N 328.463 1.447 30 40 EDEB C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1 71974124 GUDBJYOHDUEFPZ-MEBBXXQBSA-N 344.433 1.454 30 40 EDEB N#Cc1ccc(CNC(=O)N2CCN(Cc3ccon3)CC2)c(F)c1 74128195 NQUJVLUTBWFTFT-UHFFFAOYSA-N 343.362 1.713 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)CN3CCc4ccccc43)CC2)c1 57153648 BJARZSGZDIXDGH-UHFFFAOYSA-N 347.422 1.665 30 40 EDEB CCN(C(=O)CCn1cc(C#N)c(O)nc1=O)c1cccc(C)c1 602056139 PYSFAEXHHFTGIL-UHFFFAOYSA-N 326.356 1.572 30 40 EDEB C=CCNC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1 16138368 HXADXVJPECPGJO-UHFFFAOYSA-N 338.429 1.589 30 40 EDEB COc1ccc(-c2ccc(/C=N/n3nnnc3N)o2)cc1[N+](=O)[O-] 2734143 GYUNIKNVNZQMEA-VIZOYTHASA-N 329.276 1.314 30 40 EDEB N#Cc1cccc(OCC(=O)N2CCN(Cc3cscn3)CC2)c1 55438943 PQYADUOQSWDWIG-UHFFFAOYSA-N 342.424 1.738 30 40 EDEB C[C@@H](C(=O)Nc1nccs1)N1CCN(c2cc(C#N)ccn2)CC1 29448964 FMTHRBQMILFCLJ-LBPRGKRZSA-N 342.428 1.559 30 40 EDEB CN(CCN1CCOCC1)C(=O)NCCNc1cccc(F)c1C#N 72274226 JVQPIWXSLRLTQB-UHFFFAOYSA-N 349.410 1.083 30 40 EDEB CN(CCNC(=O)C(=O)Nc1ccc(CC#N)cc1)C1CCCC1 96410764 BNFOWKXDMBINQP-UHFFFAOYSA-N 328.416 1.682 30 40 EDEB NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc(F)c(F)c1 85558759 HGCVOVQUUJRYLB-UHFFFAOYSA-N 344.317 1.876 30 40 EDEB O=C1c2ccccc2C(=O)N1CCCCC/C(O)=N/c1nn[nH]n1 6062379 YODQOLHIOOXRNI-UHFFFAOYSA-N 328.332 1.644 30 40 EDEB CC(C)=N/N=C(/c1ccc([N+](=O)[O-])cc1)C12CN3CN(CN(C3)C1)C2 19313043 URYUENZEZLNCAB-MNDPQUGUSA-N 342.403 1.585 30 40 EDEB C=CCNC(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O 30345333 SKAAWVNDMGFWEJ-KRWDZBQOSA-N 327.340 1.502 30 40 EDEB CN(Cc1cc(C#N)ccc1F)C(=O)c1cnc2n(c1=O)CCS2 28032085 UIIFHVVFNCOBJK-UHFFFAOYSA-N 344.371 1.632 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C 101309995 OFFYEAAKZXVEHA-MMEFHMBZSA-N 338.454 1.925 30 40 EDEB N#Cc1cccc(C(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)c1 72331298 SZZIZOZWYVCIFG-UHFFFAOYSA-N 347.374 1.612 30 40 EDEB N#Cc1cc(NC(=O)C(=O)NCCNc2ccccn2)ccc1F 71796345 AJRYJQSVTFGTNN-UHFFFAOYSA-N 327.319 1.259 30 40 EDEB N#Cc1ccc(N2CCC[C@@H](Nc3ccc4nnnn4n3)C2)c(F)c1 68769282 ZDMRDLYTTROXIP-GFCCVEGCSA-N 338.350 1.611 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)CC1CCN(C[C@@H](C)O)CC1 69896978 KOORKBXQWMMEKA-CRAIPNDOSA-N 338.496 1.065 30 40 EDEB Cc1cc(C)cc(OCc2noc(Cn3c(N)nc(C#N)c3C#N)n2)c1 95990817 GZQPAXVFHRFDKD-UHFFFAOYSA-N 349.354 1.836 30 40 EDEB CCOc1cc(/C=N/N2C(=O)CSC2=S)cc([N+](=O)[O-])c1O 409329854 HREWXFDBDUOTQF-WLRTZDKTSA-N 341.370 1.893 30 40 EDEB CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)C(=O)Nc1cccc(C)c1C#N 133336702 IHMOFOFIOLMMED-CABCVRRESA-N 340.427 1.890 30 40 EDEB C=CCOC[C@H]1CN(C(=O)[C@H]2CCCO2)Cc2nnn(CC3CC3)c21 96045639 RUZQHMCLLBNSBS-GDBMZVCRSA-N 346.431 1.496 30 40 EDEB CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C\C(=O)NO)c2)cc1 113511022 FECGNJPYVFEKOD-YVMONPNESA-N 349.412 1.305 30 40 EDEB CCCCCC(=O)[C@@H](C)[C@]1(C(=O)OC)N=C(S)NC(=O)[C@H]1C#N 5782376 ZLKVEZCMPBTERN-FCHSOHFDSA-N 339.417 1.239 30 40 EDEB C[C@@H]1CN(C(=O)COC(=O)COc2ccc(C#N)cc2)C[C@@H](C)O1 5990821 NAGAJOWXAIGQCC-CHWSQXEVSA-N 332.356 1.116 30 40 EDEB Cc1ccn(-c2ccc(N3CCN(c4ccnc(C#N)c4)CC3)nn2)n1 2086889139 FEQIESABXWIAOF-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB CSc1ncc(C#N)c(N2CCC(NC(=O)C3CCC3)CC2)n1 2298174066 OQRBRHAJDIBQON-UHFFFAOYSA-N 331.445 1.955 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 8734054 FUNLGGBTBODBJD-OAUYIBNBSA-N 334.420 1.542 30 40 EDEB CCc1nc(CN2CCN(c3ncc([N+](=O)[O-])cc3C#N)CC2)no1 78931095 XKYGQAGJMQNOFF-UHFFFAOYSA-N 343.347 1.129 30 40 EDEB Cc1cnn(C[C@H]2CCCN2C[C@@H](O)COc2ccc(C#N)cc2)c1 106843577 AYZRIJATKSOIAG-QZTJIDSGSA-N 340.427 1.968 30 40 EDEB C=C(C)Cn1c(NCCN(CC)CC)nc2c1c(O)nc(=O)n2C 19526420 JDWBJVNHTNAFGL-UHFFFAOYSA-N 334.424 1.165 30 40 EDEB CCn1c(C)nnc1CN(C)[C@@H]1CCN(C[C@H](C#N)CCC#N)C1 83836828 KXNANOXXOKLOIS-JKSUJKDBSA-N 329.452 1.556 30 40 EDEB Cn1c(=O)/c(=C/c2ccsc2)s/c1=C(\C#N)C(=O)C(C)(C)C 96851441 UFVGVJGXIIYFLS-YMIXCSKESA-N 332.450 1.627 30 40 EDEB CCOc1ccc(/C=N/OCc2nc(N)nc(N(C)C)n2)cc1OC 8754753 BJLBBTDHUKDRJB-GIJQJNRQSA-N 346.391 1.478 30 40 EDEB CCc1nc2n(n1)CCC[C@@H]2NC(=O)Nc1ccn(CCCC#N)n1 88389849 WATGZXVRVOFOCZ-LBPRGKRZSA-N 342.407 1.997 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CN2CCOCC2)[C@@H]1c1ccc(F)cc1 36619619 KFDXUWZKQKKJCH-OAHLLOKOSA-N 334.347 1.400 30 40 EDEB N#Cc1c(Br)cccc1N1CCO[C@@H](Cn2cncn2)C1 576321580 PVLBEBFWBMFUDA-LLVKDONJSA-N 348.204 1.818 30 40 EDEB Cc1nnc(N2C[C@@H](F)C[C@H]2CNc2nnc(C)c(C)c2C#N)o1 583621837 ACQUVRCMFUWDMI-RYUDHWBXSA-N 331.355 1.685 30 40 EDEB COCc1nc2n(n1)CCC[C@H]2NC(=O)NCC#Cc1ccccc1 96473361 KRLCIHVKXJRBEB-OAHLLOKOSA-N 339.399 1.610 30 40 EDEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(N3CCOCC3)s2)C1=O 3528378 OAYDVWACXCHOHO-VGVSSDJJSA-N 336.417 1.639 30 40 EDEB O=C1C(Cl)=C(N[C@@H](Cc2cnc[nH]2)C(=O)O)C(=O)c2ccccc21 20113360 YSRPSUMWIXTGBH-NSHDSACASA-N 345.742 1.525 30 40 EDEB biogenic N#Cc1ccc(NC(=O)N2CCN(CCN3CCCC3)CC2)cc1 32779419 WGHMNFBFLWXVHE-UHFFFAOYSA-N 327.432 1.804 30 40 EDEB CCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCC 4777920 APUZHHQWFCYVNQ-UHFFFAOYSA-N 346.512 1.826 30 40 EDEB C[C@@](C#N)(NC(=O)CN1CCN(c2ccc(F)cc2)CC1)C1CC1 57286391 OJEZAHSSESVGFT-SFHVURJKSA-N 330.407 1.756 30 40 EDEB C#Cc1cccc(N(Cc2ccco2)C(=O)Cn2ncn(C)c2=O)c1 95995176 LLCBPMOQHDINHR-UHFFFAOYSA-N 336.351 1.390 30 40 EDEB C[C@@H]1C[C@H](OC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)C(=O)O1 84686097 UDNCORODPYMRBZ-RNCFNFMXSA-N 326.312 1.187 30 40 EDEB COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S1 7882741 HTFIEBANQAFWGQ-LLVKDONJSA-N 341.820 1.903 30 40 EDEB C=CCNC(=O)CN(C)C[C@@H](O)COc1ccc(C(F)(F)F)cc1 69744768 RLFAQCDBXMUUJK-CYBMUJFWSA-N 346.349 1.679 30 40 EDEB C[C@@H](CCNS(=O)(=O)c1ccc(C#N)cc1Cl)[S@@](C)=O 97054191 MTIAOLBWSIKSRW-UGZDLDLSSA-N 334.850 1.647 30 40 EDEB CC/N=C(/NCc1cnc(C)s1)N[C@H]1CCN(C(=O)C(C)C)C1 195546245 BJDWFBSMXQOGFA-ZDUSSCGKSA-N 337.493 1.764 30 40 EDEB CO[C@H]1C[C@@H](CN2CCCC2)N(CC(=O)NC2(C#N)CCCCC2)C1 583621195 QZWWGDOMNSSRJO-IRXDYDNUSA-N 348.491 1.514 30 40 EDEB CN(C)C[C@@H]1CC[C@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)O1 96063334 TXOJUEXOCOWUDK-HKUYNNGSSA-N 343.427 1.510 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](O)c1ccccc1 52819545 AQGCMOOCFICYQS-QGZVFWFLSA-N 339.395 1.646 30 40 EDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)c(OC)c1 18268039 PRCHFZRFFXGVHA-OAHLLOKOSA-N 335.356 1.635 30 40 EDEB biogenic Cc1nnc2c(N3CC[C@H]4CN(c5ccc(C#N)cn5)C[C@H]43)nccn12 1889148998 RLDJPTSKKKYGJA-LSDHHAIUSA-N 346.398 1.415 30 40 EDEB C=CCc1c(OCC(=O)NC2CC2)ccc2nc3n(c(=O)c12)CCC3 20714427 FRVCRRDEQHQPTQ-UHFFFAOYSA-N 339.395 1.729 30 40 EDEB O=S(=O)(/N=C(\O)c1cnsn1)N1CCc2sccc2C1 78725999 QQPXMBLTYOOBJZ-UHFFFAOYSA-N 330.416 1.207 30 40 EDEB C#CCOc1ccc(CN2CCN(Cc3noc(C)n3)CC2)cc1 93274193 CUCRKTSHHMBYJF-UHFFFAOYSA-N 326.400 1.708 30 40 EDEB C=CCNC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 13016888 UAIZBCXRGINCIC-UHFFFAOYSA-N 337.445 1.505 30 40 EDEB Cc1ccccc1/C=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 5414081 UTIMWQXBRPIFKX-CXUHLZMHSA-N 334.357 1.997 30 40 EDEB C#CC[C@@H](CC)NC(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 87124004 ZLHSVSDXZCVYSZ-JKSUJKDBSA-N 334.464 1.126 30 40 EDEB Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/NC(N)=S)cc1 1717322 QJKGPJSGFSJYPB-LICLKQGHSA-N 348.453 1.963 30 40 EDEB C=CCCCCCCCC[C@@H]1C(=O)O[C@H](C(=O)O)[C@]1(O)C(=O)O 31156753 WQBURULAXWBFLG-HSMVNMDESA-N 328.361 1.735 30 40 EDEB biogenic,in-vitro N#Cc1cc(Br)ccc1O[C@H]1CCN(CC(=O)O)C1=O 596015268 ZTZVTAMQAYTTOZ-NSHDSACASA-N 339.145 1.385 30 40 EDEB C=CCNC(=O)c1ccc(N[C@H]2CCCN(c3cnn(C)c3)C2)nc1 78368467 CFOVDSRRFYCADG-HNNXBMFYSA-N 340.431 1.812 30 40 EDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)C)nnc12 3313366 NTRNHSAWKWVPSC-UHFFFAOYSA-N 343.412 1.411 30 40 EDEB N#Cc1nc(NCCCn2nc3n(c2=O)CCCC3)ccc1Cl 75612445 UPHASTXVQIJMCX-UHFFFAOYSA-N 332.795 1.803 30 40 EDEB C=CCOc1ccc(/C=C/c2ncc(C(=O)NC)c(=O)[nH]2)cc1OC 58407191 AUWFMICYGSCCCW-SOFGYWHQSA-N 341.367 1.873 30 40 EDEB C=CCNC(=O)NCc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1 65564279 VMNQRPHWIPWWLH-OKILXGFUSA-N 331.416 1.921 30 40 EDEB CC(C)c1nc(N2CCN(CC(N)=O)CC2)c(C#N)c2c1CCC2 6756288 PLAQFIWCZUBCJN-UHFFFAOYSA-N 327.432 1.173 30 40 EDEB Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc(C#N)c2)n1 69455234 TXMXRISNKJTBBF-UHFFFAOYSA-N 344.396 1.521 30 40 EDEB Cc1ccc([C@@H]2CCCN2S(=O)(=O)N2CCO[C@H](C#N)C2)o1 84195275 ASTQCHRCJSUBTC-OLZOCXBDSA-N 325.390 1.194 30 40 EDEB Cc1cnc(CN(C)[C@H]2CCN(CC(=O)NC3(C#N)CCCC3)C2)o1 84258698 YSEGDRWJNUQZEW-HNNXBMFYSA-N 345.447 1.442 30 40 EDEB COc1ccc(N2C(=O)NC(=O)[C@@H](/C=N\Cc3ccco3)C2=O)cc1 408529002 ZAMXGPRCFYTGOI-FNHQQPGVSA-N 341.323 1.758 30 40 EDEB CCC[C@H]1CN(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CCO1 89267460 AVIZXHRKYPLLQE-IRXDYDNUSA-N 336.480 1.180 30 40 EDEB C=CCNS(=O)(=O)c1ccc(NC[C@H]2CCCO2)c(C(=O)O)c1 217569463 HJKBQVIFISOVAO-LLVKDONJSA-N 340.401 1.440 30 40 EDEB C[C@H](O)[C@H]1CCN(C(=O)N[C@@H]2CCCN(c3ccccc3C#N)C2)C1 225577470 GQZKXJVQWMBWKS-BHYGNILZSA-N 342.443 1.939 30 40 EDEB Cn1cc(-c2nn(C)cc2NCC(=O)NC2(C#N)CCCCC2)cn1 585137087 HOYRPUSOWJOZKK-UHFFFAOYSA-N 341.419 1.575 30 40 EDEB CN(C)[C@@H]1CC[C@H](NC(=O)N2CC(Oc3ccc(C#N)cc3)C2)C1 153688359 GBTSZKDVIMICKS-LSDHHAIUSA-N 328.416 1.814 30 40 EDEB O=S(=O)(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccc1 3337312 GURFEJXMHQFUDX-NBVRZTHBSA-N 345.424 1.836 30 40 EDEB N#Cc1ccncc1N1CCN(c2cc(-n3cccn3)ncn2)CC1 1889148858 WOLHHKTUFMNRBG-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB Cc1nc(N2CCCN(c3ccc(C#N)nn3)CC2)c2ccncc2n1 2086968354 WBOHNYGDONFDFY-UHFFFAOYSA-N 346.398 1.712 30 40 EDEB C[C@H]1CCCCN1C(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1 65537808 QMWLVFLGSWTXMM-QWHCGFSZSA-N 335.429 1.626 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 5488986 ARTZLTQBSZAUPN-SWLSLZBESA-N 328.390 1.447 30 40 EDEB N#Cc1cnn(-c2ccc(C(=O)Nc3ccnc4ccnn34)cc2)c1N 72287179 HHRYIHDBIRRZAX-UHFFFAOYSA-N 344.338 1.621 30 40 EDEB N#Cc1nccnc1O[C@H]1CCN(S(=O)(=O)c2cccs2)C1 225804503 TZNVLTOCYMJSTH-JTQLQIEISA-N 336.398 1.252 30 40 EDEB C/N=C(\NCc1ncnn1C)NCC1(N2CCCCC2)CCCCC1 95407071 CBFIIAVXMACVSG-UHFFFAOYSA-N 347.511 1.669 30 40 EDEB CC(C)OCCN1CCN(c2ccc([N+](=O)[O-])c(N)c2C#N)CC1 585132867 BTLDNAZOVCVZQI-UHFFFAOYSA-N 333.392 1.596 30 40 EDEB N#Cc1nc(COc2ccccc2F)oc1N1CCC(C(N)=O)CC1 200330 QAAAIYUEGTXNRS-UHFFFAOYSA-N 344.346 1.966 30 40 EDEB CN(C)c1nc(N2CCN(c3ccc(F)cc3)CC2)c(C#N)c(=O)o1 1400770 DNYFSEWTNOCIKZ-UHFFFAOYSA-N 343.362 1.438 30 40 EDEB C=CCNC(=O)CN1CCN(Cc2cc(F)cc3cccnc23)CC1 25931624 CXKWOCPKIDZUDB-UHFFFAOYSA-N 342.418 1.794 30 40 EDEB CS(=O)(=O)c1ccc(SCC(=O)OCCC#N)c([N+](=O)[O-])c1 1795156 OZHOTXMUAWJOQW-UHFFFAOYSA-N 344.370 1.547 30 40 EDEB C[C@H]1CN([C@@H](C)CNS(=O)(=O)c2cccc(C#N)c2)C[C@@H](C)O1 26841018 XRIKVIQNYUTSTQ-MELADBBJSA-N 337.445 1.334 30 40 EDEB N#Cc1cccc(S(=O)(=O)N[C@H]2CCN(CC(F)(F)F)C2)c1 57929812 BVYMDDWSTFBQEB-NSHDSACASA-N 333.335 1.473 30 40 EDEB COCCN([C@@H]1CCSC1)S(=O)(=O)c1ccc(C#N)cc1 46812260 OIJYZJOAOLAKEM-CYBMUJFWSA-N 326.443 1.701 30 40 EDEB C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408598378 ZPOZTTPTTOWMOL-QGZVFWFLSA-N 344.436 1.878 30 40 EDEB COC(=O)[C@@H]1C[C@@H](O)CN1CC#Cc1ccc(C(F)(F)F)cc1 96455901 LQCSMRZMIQJPQF-KGLIPLIRSA-N 327.302 1.665 30 40 EDEB C#CCN1C(=O)S/C(=C\c2cn(CC(N)=O)c3ccccc23)C1=O 409139173 AXBNLIUHIPZYDX-ZSOIEALJSA-N 339.376 1.796 30 40 EDEB Cc1ccc(CN2CNC(=NS(=O)(=O)c3ccccc3)NC2)cc1 30874560 IOGIIZOBOYXLJJ-UHFFFAOYSA-N 344.440 1.650 30 40 EDEB C[S@](=O)c1nncn1Cc1ccc(C#N)cc1Br 97232445 MKAODBBITSFDIF-GOSISDBHSA-N 325.191 1.698 30 40 EDEB CC1(C)OB(c2cnn(S(=O)(=O)Cc3ccccc3)c2)OC1(C)C 585672392 KYOQFLOWFLFCMB-UHFFFAOYSA-N 348.233 1.560 30 40 EDEB Cc1cc(C)n(CC(=O)N2CCCN(c3ncccc3C#N)CC2)n1 55742377 XGLXMBHRUWMFFC-UHFFFAOYSA-N 338.415 1.506 30 40 EDEB N#Cc1ccc(OC[C@H](O)Cn2cc(CNC3CCCC3)nn2)cc1 603257908 KZQMJKXAXVPCJS-QGZVFWFLSA-N 341.415 1.622 30 40 EDEB COc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)C(F)(F)F)cc1 5197550 CFUQFTHWSJBINW-DHZHZOJOSA-N 341.293 1.705 30 40 EDEB C[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)NC1(C#N)CCCCC1 5230432 POGWDIHOZNRIPW-LBPRGKRZSA-N 347.371 1.284 30 40 EDEB C=C(C)Cn1nc2c(=O)n(-c3ccc(OCC)cc3)ccn2c1=O 1888910623 FMNHVZLUJILQRJ-UHFFFAOYSA-N 326.356 1.622 30 40 EDEB N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1 40480019 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CC1(C)CC(=O)[C@@H]2[C@H](C1)O[C@H](N)[C@H](C#N)[C@H]2c1cnn(CCF)c1 408717904 BULYMSNRUSHGNZ-ZIRHEVKLSA-N 334.395 1.765 30 40 EDEB C#CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C1=O 409039223 BZTIVOFIUQJQBN-BJMVGYQFSA-N 349.280 1.878 30 40 EDEB O=C(C[C@@H]1NC(N/N=C/c2ccccc2)=NC1=O)Nc1ccccc1 71287809 CZZPVVMLFKCMPP-UZUMKDMXSA-N 335.367 1.493 30 40 EDEB CC(C)C(=O)N1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 575403411 IAJBTWAWRKPCAK-JYJNAYRXSA-N 329.400 1.852 30 40 EDEB C#CC[C@@H](CO)NC(=O)Nc1cc(-c2cc(F)cc(F)c2)nn1C 585141761 XPWJOARPFCJJGG-ZDUSSCGKSA-N 334.326 1.871 30 40 EDEB N#Cc1cccc(CS(=O)(=O)NCCCN2CCCCC2=O)c1 78714380 RUGWVOUSZOBZQW-UHFFFAOYSA-N 335.429 1.380 30 40 EDEB CCn1cc(C#N)c(=O)n(Cc2cc(C(C)=O)ccc2OC)c1=O 10851178 LICQMJYZTLOYIF-UHFFFAOYSA-N 327.340 1.161 30 40 EDEB Cc1nnc(N2CCN(Cc3c(C)noc3C)CC2)c(C#N)c1C 29585890 FMITZHSCGCEDIX-UHFFFAOYSA-N 326.404 1.892 30 40 EDEB N#Cc1ccc(N2CCC(C(=O)NCCN3CCCCC3)CC2)nc1 47140012 IEFIZTOGGWMUSV-UHFFFAOYSA-N 341.459 1.772 30 40 EDEB N#CC1(C(=O)N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)CCC1 96005298 PEIQVRODXWGSRS-AWEZNQCLSA-N 339.461 1.533 30 40 EDEB CCCCn1c(N/N=C/c2ccncc2)nc2c1c(=O)[nH]c(=O)n2C 5248679 YSWSXZYVPZDONT-VCHYOVAHSA-N 341.375 1.064 30 40 EDEB CCN1CCN(C2CCN(c3nnc(C)c(C)c3C#N)CC2)C1=O 69536473 ZVVPNNIZBIVFMY-UHFFFAOYSA-N 328.420 1.691 30 40 EDEB C[C@H]1CO[C@@H](CO)CN1Cc1ccc(C#N)cc1Br 97047155 NBMAJOOQEOQVFD-GXFFZTMASA-N 325.206 1.902 30 40 EDEB CN(CCC#N)C(=O)CNC(=O)Nc1ccc(Br)cc1 71185061 GZTJLKGTYVABLY-UHFFFAOYSA-N 339.193 1.943 30 40 EDEB CN(C)C[C@H]1CC[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)O1 96063333 TXOJUEXOCOWUDK-IEBWSBKVSA-N 343.427 1.510 30 40 EDEB CCC/N=C(/NCc1nc(C2CC2)no1)N1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 252586812 STGLNSMBQWYGMQ-BYNSBNAKSA-N 345.447 1.912 30 40 EDEB Cc1nc(N2CCC(O)(Cn3ccnn3)CC2)c(Cl)cc1C#N 1615001833 WNKVLESKXFVODZ-UHFFFAOYSA-N 332.795 1.538 30 40 EDEB N#Cc1cccc(C2(NC(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1 390833579 JQSYGFBRKRYNGV-UHFFFAOYSA-N 341.392 1.625 30 40 EDEB C=CCNC(=O)N1C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C1 1888844430 CFXOGFDRWXBYRG-PHIMTYICSA-N 341.337 1.759 30 40 EDEB C=CCOC[C@@H]1CN(C)C(=O)[C@H]2CCN(C(=O)C3(F)CC3)CC[C@@H]12 1565549937 KGWOMEQRAHFAFZ-KKUMJFAQSA-N 338.423 1.634 30 40 EDEB N#Cc1ccnc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c1 2298032723 GTSFRTUNGBMROB-UHFFFAOYSA-N 325.372 1.349 30 40 EDEB COCc1cc(C)n(CC(=O)Nc2cccc(OC)c2)c(=O)c1C#N 582984 YXHNJVFOARZBRO-UHFFFAOYSA-N 341.367 1.822 30 40 EDEB C[C@@H](NC(=O)C1=NN(c2ccccc2)C(=O)CN1)c1ccc(C#N)cc1 26132786 UNVXNDKRXLDHLI-CYBMUJFWSA-N 347.378 1.685 30 40 EDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101306266 NMZQHZOPHZNZCX-NZQCTYEBSA-N 342.417 1.837 30 40 EDEB C#CCCN1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1 58380943 WPXCEIUSHIYYGL-UHFFFAOYSA-N 332.400 1.494 30 40 EDEB NC(=O)NCCCC/C(O)=N/S(=O)(=O)N1CCCCCCC1 95351505 ZVHCVOPJBKDAGK-UHFFFAOYSA-N 334.442 1.292 30 40 EDEB C[C@@H]1CCc2c(sc(NC(=O)Cn3cnc(C#N)n3)c2C#N)C1 12812383 CSIKQKQOGWRXKM-SECBINFHSA-N 326.385 1.846 30 40 EDEB COCCCn1c(=C(C#N)C#N)s/c(=C/c2ccc(C)s2)c1=O 9155588 IROXSDPVZJRCFR-RIYZIHGNSA-N 345.449 1.343 30 40 EDEB C[C@H](CN1CCOCC1)N1CCN([C@@H](C#N)c2ccccc2)CC1 91514482 MPNUKQJINVKMLY-MJGOQNOKSA-N 328.460 1.590 30 40 EDEB O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1O 409365891 ZKQVLVZZYSXSAN-UHFFFAOYSA-N 326.268 1.598 30 40 EDEB CN(C)c1cc(C#N)cc(C(=O)N2CCC3(CC2)CNC(=O)N3C)c1 574513093 HGRJAVJDSXOWAK-UHFFFAOYSA-N 341.415 1.254 30 40 EDEB C[C@H](/N=C(/NCc1nc(C2CC2)no1)N[C@H]1C[C@H]1C)[C@H]1CCCO1 255961408 UETDCDLITJPIDY-UVLXDEKHSA-N 333.436 1.958 30 40 EDEB COC(=O)C1CCN(S(=O)(=O)/N=C(\O)C[C@H]2C=CCC2)CC1 52767276 JTVUBLNYQCNZIO-NSHDSACASA-N 330.406 1.429 30 40 EDEB C=CCN(Cc1ccc(F)cc1)C(=O)C1CCN(CC(N)=O)CC1 55042116 GCSDHYWKNRIMAI-UHFFFAOYSA-N 333.407 1.538 30 40 EDEB N#Cc1ccccc1N1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 46850014 MIOYHNXLBZXVQN-HNNXBMFYSA-N 347.440 1.032 30 40 EDEB CC(C)C(=O)NCCNC(=O)C1CCN(c2ccc(C#N)cn2)CC1 39539045 LZRCPMHZNKXKJH-UHFFFAOYSA-N 343.431 1.058 30 40 EDEB CCOC1CCN(Cc2nc3ccccc3c(=O)n2CC#N)CC1 71821792 CCAWKKQLJUOUPO-UHFFFAOYSA-N 326.400 1.921 30 40 EDEB N#Cc1ccnc(N2CCN(Cc3cc([N+](=O)[O-])ccc3O)CC2)c1 69617919 TYZKAZCXJXDTRX-UHFFFAOYSA-N 339.355 1.889 30 40 EDEB CS[C@H]1CN(C(=O)COc2ccccc2C#N)C[C@@H]1N1CCCC1 95939753 KXIHYPYWUULFJQ-RDJZCZTQSA-N 345.468 1.975 30 40 EDEB CC(C)N1CCC[C@@H](N2CCN(c3ncccc3C#N)CC2)C1=O 95963385 VKOCSVPXCTXKFX-MRXNPFEDSA-N 327.432 1.475 30 40 EDEB COC(=O)COC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 40556157 NPKWBDBSQBRCTQ-UHFFFAOYSA-N 347.327 1.399 30 40 EDEB O=S(=O)(CC/N=C(/O)[C@@H]1C[C@]12CCOC2)c1ccc(F)cc1 329674292 TWVGEUMHBZTLET-ZFWWWQNUSA-N 327.377 1.983 30 40 EDEB C=CCNC(=O)NC(=O)COC(=O)c1cc(-c2ccccc2)[nH]n1 18748379 QEPPHJPCPIKFCC-UHFFFAOYSA-N 328.328 1.245 30 40 EDEB N#C[C@H](C(=O)CN1C(=O)CSc2ccccc21)C(=O)NC1CC1 102389317 ZFPOASROGJKHPR-LLVKDONJSA-N 329.381 1.113 30 40 EDEB N#Cc1cccc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c1 41428905 FZSMAOROAYGKHU-UHFFFAOYSA-N 348.406 1.637 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1cc(Br)c2c(c1)OCCO2 103747446 XUAMMJIDBVOHJZ-QMMMGPOBSA-N 339.145 1.289 30 40 EDEB C=CCOc1ccc(CN(C)Cc2nc3c(cnn3C)c(=O)[nH]2)cc1 54417710 XZIYOSFZFMVOIB-UHFFFAOYSA-N 339.399 1.853 30 40 EDEB Cc1nn(CC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c(=O)c(C#N)c1C 105878026 RSQYTGVNAFCEID-ZQDZILKHSA-N 328.416 1.673 30 40 EDEB C[C@H](C(=O)NCc1ccco1)N1CCN(c2cc(C#N)ccn2)CC1 47858329 GWULKHSCSQVDAR-CQSZACIVSA-N 339.399 1.373 30 40 EDEB Cn1c(=O)n(CC(=O)N(CCC#N)Cc2cccnc2)c2ccccc21 58184194 FKEFAYLPZKEZTF-UHFFFAOYSA-N 349.394 1.677 30 40 EDEB CCN(C[C@@H](C)C#N)S(=O)(=O)c1cc2c(cc1F)NC(=O)CC2 57023547 XTMKWPDGKQSBEG-JTQLQIEISA-N 339.392 1.881 30 40 EDEB CCO[C@@H](C)c1nc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cs1 95401558 WTBWDDUFMGDLFO-JTQLQIEISA-N 346.412 1.430 30 40 EDEB COC(=O)Nc1cccc(/C(O)=N/S(=O)(=O)c2cccnc2)c1 71799759 MFQVGTOKWUKYFG-UHFFFAOYSA-N 335.341 1.953 30 40 EDEB C=C(Br)CNC(=O)NCc1nnc2n1CCCCC2 69244150 JRSVJKIRLCKKEX-UHFFFAOYSA-N 328.214 1.712 30 40 EDEB Cc1cc(C)n(C[C@H]2CN(CC(=O)N[C@@](C)(C#N)C3CC3)CCO2)n1 69349908 MKHSJSPUCPBUHX-AEFFLSMTSA-N 345.447 1.009 30 40 EDEB C=CCO[C@H](C)C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1 69537564 QRBPFQKDCRRVNO-CYBMUJFWSA-N 335.408 1.210 30 40 EDEB C=CCOC[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22798161 IBIUPXLTEVFNAF-INIZCTEOSA-N 334.416 1.096 30 40 EDEB C/N=C(/NCc1ccc(SC)c(C)c1)NC[C@H]1CN(C)CCN1C 97021972 PDOZNEBFDBOYFB-INIZCTEOSA-N 349.548 1.628 30 40 EDEB C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC)c1)CC(=O)N2 9012134 HVSGUWIPNCBEKB-LBPRGKRZSA-N 341.392 1.978 30 40 EDEB CC/N=C(\NCCc1ccc2c(c1)CCO2)NCCc1cnn(C)c1 95963054 RLIVTMCUSLDDDR-UHFFFAOYSA-N 341.459 1.695 30 40 EDEB COc1ccc([C@H](CC(=O)NCC#N)c2oc(C)cc(=O)c2O)cc1 1547139023 YUBHGKDUEAFETD-AWEZNQCLSA-N 342.351 1.824 30 40 EDEB biogenic C[C@@H](CNC(=O)NCc1cc(C#N)ccc1F)CN1CCOCC1 74371283 OFQVCZXQUKKUIG-ZDUSSCGKSA-N 334.395 1.465 30 40 EDEB CCOc1cc(C)ccc1C/N=C(/NC)NCCN1CCOCC1 134067168 JXFXATLSVVZLDP-UHFFFAOYSA-N 334.464 1.391 30 40 EDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)[C@H](O)c2ccccc2)C1 225485541 QEYVLOLHFCRLMM-GOEBONIOSA-N 338.367 1.452 30 40 EDEB C=C(C)CN1CCC(NC(=O)N2CCN(Cc3ccon3)CC2)CC1 96439938 GINJOPGRDTWTRR-UHFFFAOYSA-N 347.463 1.542 30 40 EDEB CCCC/N=C(/NCCCOCC)NC[C@H]1CCS(=O)(=O)C1 73008854 WWAKCWIKSORAIG-CQSZACIVSA-N 333.498 1.183 30 40 EDEB C=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(OC)c1O 13571189 NKFDRYHNKCJHRL-AATRIKPKSA-N 345.311 1.997 30 40 EDEB CN(CC(=O)OCC(=O)Nc1sccc1C#N)c1ncccn1 23173550 SVEVYUNSOBLKTR-UHFFFAOYSA-N 331.357 1.028 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)N3CCCC3)CC2)n1 32779317 BBGDYLWUUMXPSW-UHFFFAOYSA-N 349.460 1.033 30 40 EDEB Cn1c(Nc2ccc(N3CCCC3)cc2)c(C#N)c(=O)n(C)c1=O 12564603 DHQCPSIOBMOCFG-UHFFFAOYSA-N 325.372 1.299 30 40 EDEB C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2ccccc2)c1 58343285 DJMUIXHLVGAFGO-UHFFFAOYSA-N 328.393 1.609 30 40 EDEB Cn1c(N[C@H]2CCSc3c(F)cccc32)c(C#N)c(=O)n(C)c1=O 12745279 ZFCSPRQTAFMFER-LBPRGKRZSA-N 346.387 1.744 30 40 EDEB C#Cc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 14898619 OEGOLRQGSHKQKB-UHFFFAOYSA-N 328.349 1.800 30 40 EDEB C#CCNC(=O)COC(=O)/C=C/c1cc(C)n(-c2cc(C)on2)c1C 7549131 IXXJUTZAAKMTDU-VOTSOKGWSA-N 341.367 1.696 30 40 EDEB C=CCNC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 113943167 GGJDEODXUAAKED-UHFFFAOYSA-N 340.401 1.264 30 40 EDEB O=C(COc1ccc(C=NO)cc1Br)N1CCOCC1 409381530 HRSOGUBMJPJNRC-UHFFFAOYSA-N 343.177 1.495 30 40 EDEB N#Cc1cccc(CN2CC[C@H]3[C@H]2CCN3S(=O)(=O)C2CC2)c1 96184522 MBIONSGPNBAWIK-SJORKVTESA-N 331.441 1.699 30 40 EDEB CC(C)(C)NC(=O)CN1CCC(CNc2nccnc2C#N)CC1 96456750 WYDKECMULNHHHM-UHFFFAOYSA-N 330.436 1.387 30 40 EDEB CN(C)[C@H](CNC(=O)NCc1cc(C#N)ccc1F)c1cnn(C)c1 96440616 PONQHMFZKOSETM-MRXNPFEDSA-N 344.394 1.533 30 40 EDEB CN(C)C(=O)CO[C@@H]1COC2(CCN(c3ccc(C#N)cc3)CC2)C1 96073139 FHDCREPVCSZTIY-KRWDZBQOSA-N 343.427 1.791 30 40 EDEB C=CCNC(=O)CN1CCN(C(=O)[C@H](C)c2ccc(C)s2)CC1 96448320 OQAWUSQCIQKEQG-CQSZACIVSA-N 335.473 1.606 30 40 EDEB N#Cc1cnn(-c2cccc(C(=O)NO[C@@H]3CCCCO3)c2)c1N 69668040 BIUNRQWNGHKUEF-CQSZACIVSA-N 327.344 1.514 30 40 EDEB C=CCN1CCO[C@H]2CN(C(=O)c3ccc(CC)nc3)CC[C@H]2C1 1565549332 PHMMBZRYPURVPV-WMZOPIPTSA-N 329.444 1.993 30 40 EDEB O=C1Nc2ccccc2/C1=N\NC1=NS(=O)(=O)c2ccccc21 100078804 JRDMZAMKKRWHNG-UHFFFAOYSA-N 326.337 1.082 30 40 EDEB Cc1n[nH]c([C@H]2CN(CC(=O)NC3(C#N)CCCCCC3)CCO2)n1 78892388 KYCANLDFLOVHAQ-CQSZACIVSA-N 346.435 1.219 30 40 EDEB COC(=O)c1ccc(N2CC(=O)C(c3nc(C)cs3)=C2N)cc1 3178420 ZYRWTSPXXKWTMS-UHFFFAOYSA-N 329.381 1.955 30 40 EDEB CCN(CC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCCOC 3295210 JAIOAPAPZMTCEG-CYBMUJFWSA-N 341.415 1.846 30 40 EDEB CCNC(=O)c1ccc(CNC(=O)NC2CCN(CC#N)CC2)cc1 95393134 LGWGWGYXVJIESW-UHFFFAOYSA-N 343.431 1.223 30 40 EDEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](CO)C1 12999815 VEVVITXCSMJNCK-CHWSQXEVSA-N 340.383 1.619 30 40 EDEB Cc1cc(NC(=O)c2ccc(Cn3cncn3)cc2)n(CCC#N)n1 68219135 PGBWUVNCVRMLGD-UHFFFAOYSA-N 335.371 1.997 30 40 EDEB C[C@@H]1CC[C@H]2[C@H](CN3CCN(C)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13 20411498 KQIOCJKZEHBBAM-DZAVYMGKSA-N 348.487 1.759 30 40 EDEB biogenic Cc1nc(/N=C/N(C)C)n(COC(=O)C(C)(C)C)c(=O)c1[N+](=O)[O-] 135679534 WCRMYFNDXINBJK-VIZOYTHASA-N 339.352 1.228 30 40 EDEB N#Cc1cccc(C(=O)N2CCN(C[C@@H](O)c3ccco3)CC2)c1 85436710 AAZVBFAIPUIYIV-MRXNPFEDSA-N 325.368 1.643 30 40 EDEB CN(C[C@@H]1CCCN(C)[C@H]1c1cncn1C)c1cnc(C#N)cn1 585790594 XEAZVBMXICPGJJ-SUMWQHHRSA-N 325.420 1.601 30 40 EDEB C#CCNC(=O)c1ccc([N+](=O)[O-])cc1I 71185159 ZRYWXDRUOWJYOF-UHFFFAOYSA-N 330.081 1.562 30 40 EDEB CC(C)N/C(=N/C1CC1)NCc1ccccc1S(=O)(=O)N(C)C 72594676 NJYSKQVYZDQZHF-UHFFFAOYSA-N 338.477 1.543 30 40 EDEB O=C(NCCOCCOCCO)OCC1[C@H]2CCC#CCC[C@H]12 230496969 PEXDOIHAKXYTET-GJZGRUSLSA-N 325.405 1.178 30 40 EDEB C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1 5639063 KXGRHUXYOJPCOE-UHFFFAOYSA-N 345.428 1.477 30 40 EDEB CCOc1ccc2nc(N/N=C3/C(=O)NC(=O)N=C3O)sc2c1 6000494 REURWMFXRJELBS-UHFFFAOYSA-N 333.329 1.669 30 40 EDEB CC(=O)N1CCC(NC(=O)c2c(C)oc(-n3cccc3)c2C#N)CC1 44869667 AHIIFVNXSKMJCT-UHFFFAOYSA-N 340.383 1.991 30 40 EDEB N#Cc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1 3474275 DOAIQLXBIJQRQT-UHFFFAOYSA-N 337.335 1.741 30 40 EDEB CCCc1ccc(S(=O)(=O)/N=C(\O)CN(C)C(=O)OC)cc1 48563302 YEIUGRXLNIAZLD-UHFFFAOYSA-N 328.390 1.983 30 40 EDEB Cc1noc(C2CCN(c3ncnc4c3cnn4CCC#N)CC2)n1 65519919 REEBEUPSMBCWPV-UHFFFAOYSA-N 338.375 1.815 30 40 EDEB C[C@@H]1COCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N 96415027 XRUGJXSSLCKKJY-SECBINFHSA-N 334.319 1.986 30 40 EDEB C#CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccc2)nc1 69567262 DHJREYDZFIBXIH-UHFFFAOYSA-N 338.367 1.423 30 40 EDEB N#Cc1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)nc2)cc1 72275931 JNKFNDNZVOOQED-UHFFFAOYSA-N 325.353 1.940 30 40 EDEB Cc1cc(CN2CCN(CC(=O)N[C@](C)(C#N)C(C)C)CC2)no1 97402407 YQXMMPRQGMJBDG-QGZVFWFLSA-N 333.436 1.155 30 40 EDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C#N)C(=O)O 218189384 DLJNQJANXXECAL-JFGNBEQYSA-N 344.186 1.554 30 40 EDEB Cn1cc(S(=O)(=O)/N=C(\O)c2csc(C(C)(C)C)n2)cn1 96403227 HZUBGKKWCFEXHJ-UHFFFAOYSA-N 328.419 1.868 30 40 EDEB Cn1nccc1-c1nnn2c1CO[C@@H](CNCc1cccc(C#N)c1)C2 96199221 SBMLLLQJUYTOKH-HNNXBMFYSA-N 349.398 1.239 30 40 EDEB N#Cc1cccc(N2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)n1 240321514 DZZBVXGAPGALBG-SFHVURJKSA-N 347.422 1.881 30 40 EDEB COCCN(CCC#N)S(=O)(=O)N1CCc2ccccc2[C@@H]1C 282818294 ZSVVSTLHSRCXET-AWEZNQCLSA-N 337.445 1.713 30 40 EDEB N#CC1(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)CCCC1 14067306 HXAROAHJSZZHTK-UHFFFAOYSA-N 348.380 1.458 30 40 EDEB CCNC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1 31610494 IPMOCUNJWPMXPX-UHFFFAOYSA-N 344.396 1.545 30 40 EDEB CC(C)=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 42830 MFNQCQSTNXYQQG-UHFFFAOYSA-N 326.360 1.279 30 40 EDEB CC(C)(C)[C@@H](C#N)OC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1 96013286 PEYPZOYMVYHYLQ-ZIAGYGMSSA-N 328.372 1.588 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1C 5375350 OFFYEAAKZXVEHA-UBQVSUSGSA-N 338.454 1.925 30 40 EDEB COc1cccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 5489790 XJNUAZDEHNMGTD-JAZJYCRLSA-N 340.426 1.317 30 40 EDEB CN(CC(=O)Nc1ccc(F)cc1)CC(=O)N[C@](C)(C#N)C1CC1 6588036 NUQMENAANUUAGI-QGZVFWFLSA-N 332.379 1.504 30 40 EDEB O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1/C=N/Cc1ccco1 408527318 MBOZMMJTHYEQPF-PBFYJAPKSA-N 329.287 1.889 30 40 EDEB C=CCN(Cc1nc(-c2ccccn2)no1)[C@H]1CCS(=O)(=O)C1 71908272 UCYFZOCVYMPNEQ-LBPRGKRZSA-N 334.401 1.307 30 40 EDEB C#CCNC(=O)[C@@H](C)N1CCN(c2ccnc(-c3ccccc3)n2)CC1 72275090 ISISPQITKVFDKE-MRXNPFEDSA-N 349.438 1.404 30 40 EDEB C[C@H](C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1)S(C)(=O)=O 97366717 NHFWJYKXDYGAOS-SNVBAGLBSA-N 349.437 1.977 30 40 EDEB C=CCNC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 113964794 ICCOBISBEPDFCA-UHFFFAOYSA-N 332.372 1.813 30 40 EDEB CCC[C@H](C#N)NC(=O)[C@@H](O)C1CCN(C(=O)OC(C)(C)C)CC1 1615586621 QBDJUGUYLMQRTI-KGLIPLIRSA-N 339.436 1.803 30 40 EDEB CCN1OC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1=O 1549163125 ZJQJLIHUPXODNA-UHFFFAOYSA-N 349.412 1.265 30 40 EDEB COC1CCN(C2CN(S(=O)(=O)c3ccc(C#N)cc3)C2)CC1 575605316 JJICZRJYNSMOAR-UHFFFAOYSA-N 335.429 1.042 30 40 EDEB Cc1cc(N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)n2ncnc2n1 1889149015 XSLQMCKVOMZEFU-CABCVRRESA-N 346.398 1.415 30 40 EDEB N#Cc1cc(N2CCN(c3ccc(-n4cccn4)nn3)CC2)ccn1 2086889340 LHMGFJLCYXWYCX-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB COC(=O)C1CCN(S(=O)(=O)/N=C(\O)[C@@H]2CC=CCC2)CC1 52767452 JKGSVGSPEURCMB-LLVKDONJSA-N 330.406 1.429 30 40 EDEB N#CCNC(=O)c1n[nH]c2ccc(I)cc12 79860685 DKJVRXSQRUGPGO-UHFFFAOYSA-N 326.097 1.421 30 40 EDEB CCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 8343676 XYSLTYLVUOZUDK-UHFFFAOYSA-N 335.429 1.581 30 40 EDEB CC1CCN(CC(=O)Nc2ccc(-n3cc(C#N)c(N)n3)cc2)CC1 95966537 AHPHGCSVIPBXRU-UHFFFAOYSA-N 338.415 1.997 30 40 EDEB N#Cc1ccc(CSC2=NN3CCS(=O)(=O)N=C3S2)cc1 7736497 RUIQZZCXBAZUQX-UHFFFAOYSA-N 338.439 1.811 30 40 EDEB N#Cc1cccc(NC(=O)CN2C(=O)CN(C3CCCC3)C2=O)c1 69737563 GQTBWYYJZWZCSK-UHFFFAOYSA-N 326.356 1.704 30 40 EDEB C=CCN1C(=O)N/C(=C/c2ccc(N3CCOCC3)c(C)c2)C1=O 409139294 ABPDSZXEWWWHQZ-NTCAYCPXSA-N 327.384 1.910 30 40 EDEB CCS(=O)(=O)CC/C(N)=N/O[C@H](C)C(=O)N(C)C1CCCCC1 72284462 ZTQFXCOYHYGJHE-GFCCVEGCSA-N 347.481 1.280 30 40 EDEB C=CCn1nc(C)c(CCC(=O)N2CCN(C(=O)OCC)CC2)c1C 72242986 OZJUWYZXYZVFCN-UHFFFAOYSA-N 348.447 1.919 30 40 EDEB CN(C)C(=O)C[C@]1(O)CCCN(c2c(C#N)nnc3ccccc23)C1 591617679 HPNNKYCGIMIZLN-GOSISDBHSA-N 339.399 1.311 30 40 EDEB N#CCNC(=O)CC[C@H](Cc1ccc(Cl)cc1)C(=O)NCC#N 75138007 RLWUXPZUIRIBGY-CYBMUJFWSA-N 332.791 1.558 30 40 EDEB Cn1ncc2c1CCCN(C(=O)Nc1nc(Cl)c(C#N)s1)C2 585119500 JDBNJEMQPGOHDD-UHFFFAOYSA-N 336.808 2.382 30 40 EDEB C[C@H]1CN(C(=O)COC(=O)COc2ccc(C#N)cc2)C[C@@H](C)O1 12852156 NAGAJOWXAIGQCC-BETUJISGSA-N 332.356 1.116 30 40 EDEB N#Cc1ccc(C(=O)NC[C@@H]2C[C@H](F)CN2Cc2nccs2)nc1 583621786 QATRYCVXHSRQGR-STQMWFEESA-N 345.403 1.752 30 40 EDEB N#C[C@H](C(=O)Nc1ccccn1)C(=O)c1ccc(Cn2cncn2)cc1 104055714 WRYNGEVOKVOIDL-HNNXBMFYSA-N 346.350 1.683 30 40 EDEB C=CCN1C(=O)C(=O)N(CC(=O)N(CC)Cc2ccccc2)C1=O 57651632 PJZDTZVRFDWEEI-UHFFFAOYSA-N 329.356 1.012 30 40 EDEB N#Cc1cnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc1N 3331674 UNWBWEIVSWAIME-UHFFFAOYSA-N 341.352 1.236 30 40 EDEB N#Cc1cc(CN2C[C@H](C(=O)NC3CC3)[C@H]3OCC[C@H]32)ccc1F 108536096 HCDHIVKIGOSSKR-USXIJHARSA-N 329.375 1.565 30 40 EDEB N/C(=N\OCC(=O)N1CCOCC1)c1cc(Br)cs1 48640166 UCYBOQDZGUVJHS-UHFFFAOYSA-N 348.222 1.006 30 40 EDEB NC(=O)c1ccc[n+](CC(=O)Nc2ccc(Br)cc2)c1 6948794 USIHSVBOIWWUIQ-UHFFFAOYSA-O 335.181 1.474 30 40 EDEB CS(=O)(=O)Nc1ccc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)cc1 72275479 AEAJDWVDFFALGT-UHFFFAOYSA-N 348.340 1.048 30 40 EDEB C[C@@H](CCO)CNC(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2F)C1 74166016 IDZYNCGMMTYUTP-DZGCQCFKSA-N 348.422 1.984 30 40 EDEB CCN(C[C@@H](C)C#N)S(=O)(=O)N1CC(Oc2ccc(C#N)cc2)C1 225711422 CPLXLTGELQSRMZ-ZDUSSCGKSA-N 348.428 1.348 30 40 EDEB Cc1ccc(NCCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)nc1C#N 252585697 KJNPYIIXYXAQDR-WRFANHODSA-N 336.395 1.871 30 40 EDEB N#Cc1cc(C(F)(F)F)ccc1N1CC[C@@](O)(Cn2ccnn2)C1 585788344 BTFJMMMZAIZKPS-AWEZNQCLSA-N 337.305 1.810 30 40 EDEB CN(C)[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CC12CCOCC2 1615612880 CNEYXANQCVQEKO-INIZCTEOSA-N 349.456 1.290 30 40 EDEB N#CCc1ccc(Oc2ccc(C(=O)N3C[C@H](O)[C@@H](O)C3)cc2)cc1 600217157 PZNHJRSANGCXCV-ROUUACIJSA-N 338.363 1.723 30 40 EDEB N#Cc1c(Cl)nsc1N1CCN(CC(=O)N2CCCC2)CC1 47405267 WTQIMCZLUQNIPJ-UHFFFAOYSA-N 339.852 1.413 30 40 EDEB C=CCN1CCN([C@H](CCC)c2nnnn2C[C@H]2CCCO2)CC1 19501888 MSYOBYFZGNDBPO-HZPDHXFCSA-N 334.468 1.497 30 40 EDEB CC(C)c1noc(CN2CCCN(c3ccc(C#N)nn3)CC2)n1 2086918820 QKOZPVMPVZJFGB-UHFFFAOYSA-N 327.392 1.567 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CC[C@@H](Oc3ccncn3)C2)cc1 575612072 IZUIAVGMPMAFNW-CYBMUJFWSA-N 330.369 1.190 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1csc(I)c1 101017714 OKJPETFONUNLOT-LURJTMIESA-N 334.138 1.421 30 40 EDEB CCNc1nc(NCC)nc(N/N=C/c2cccc(OC)c2O)n1 20932323 MDWSWMLSQJLOHS-GIJQJNRQSA-N 331.380 1.895 30 40 EDEB COC(=O)C1=C(C(C)=O)[C@@H](c2ccccc2Cl)N2NN=NC2=N1 3634041 ZHMGIUUGONGEEK-GFCCVEGCSA-N 333.735 1.954 30 40 EDEB Cc1nn(C)c(C)c1/C(O)=N/S(=O)(=O)c1ncn(C)c1Cl 58054424 APNVNJPCOBYBHW-UHFFFAOYSA-N 331.785 1.117 30 40 EDEB Cc1cccn2c(=O)c3cc(C#N)c(=O)n(Cc4ccco4)c3nc12 2431625 SMZNNDWYGMXSHZ-UHFFFAOYSA-N 332.319 1.831 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1 5396892 YFSPXXBZIYXLRM-PSVJWRSCSA-N 338.454 1.612 30 40 EDEB N#Cc1ncn(CC(=O)Nc2ccnn2Cc2ccccc2Cl)n1 14144510 ZBCBZNFMLVKWTG-UHFFFAOYSA-N 341.762 1.687 30 40 EDEB CC/N=C(/NCCS(C)(=O)=O)NC[C@@H](C)c1ccc(F)c(F)c1 95963520 OXPXVBSDJDPCEY-LLVKDONJSA-N 347.431 1.668 30 40 EDEB N#Cc1ccc(C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1 225483688 PWUPWKXRPMMNPQ-HNNXBMFYSA-N 333.351 1.904 30 40 EDEB N/C(=N/CCc1cc(Br)ccc1F)N1CCOCC1 97212311 YKKXFSRXUNSJSA-UHFFFAOYSA-N 330.201 1.778 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN[C@@H](C)C2CCOCC2)CC1 97230687 OJOMMXGPQQEJAP-RDJZCZTQSA-N 336.480 1.083 30 40 EDEB N#Cc1ccc(CN2CCN(CC(=O)N3CCCC3)CC2)c(F)c1 22844480 FZWZTAMLAUKBAQ-UHFFFAOYSA-N 330.407 1.437 30 40 EDEB CCCC/N=C(/NCCCOCC)NC[C@@H]1CCS(=O)(=O)C1 73008853 WWAKCWIKSORAIG-AWEZNQCLSA-N 333.498 1.183 30 40 EDEB C#CCOc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1Br 6157385 NBZULHODSYARMI-NSHDSACASA-N 347.172 1.984 30 40 EDEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCCCC2)C1=O 58184481 XKJPAOLYPDYMOJ-GOSISDBHSA-N 340.383 1.338 30 40 EDEB COC(=O)[C@@H](C)CN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1 58290776 APVVZTDDOGRCOV-VIFPVBQESA-N 330.793 1.641 30 40 EDEB Cc1cc(CN2CCN(C(=O)NCc3ccc(C#N)cc3)CC2)on1 46047330 PBPRPFLYEBEHMW-UHFFFAOYSA-N 339.399 1.882 30 40 EDEB C=CCN(CC=C)C(=O)CNS(=O)(=O)c1ccc2c(c1)COC2 65536442 FMHZMXMXGZESAX-UHFFFAOYSA-N 336.413 1.196 30 40 EDEB N#CC1(NC(=O)CN2CCCC[C@H]2Cn2cncn2)CCCCCC1 71876321 XMIVIBUNNVKXFE-INIZCTEOSA-N 344.463 1.865 30 40 EDEB C[C@@H](C(=O)N(Cc1ccc(C#N)cc1)CC(F)(F)F)S(C)(=O)=O 71903448 RNZPPDMLEXBDEK-JTQLQIEISA-N 348.346 1.882 30 40 EDEB C#CCOc1ccc(CCNC(=O)N[C@@H](C)Cn2ccnc2)cc1 69744700 ZOJNPCYRFADMOZ-HNNXBMFYSA-N 326.400 1.826 30 40 EDEB C/N=C(/NC[C@H]1CN(C)CCN1C)N(C)CCOc1ccc(C)cc1 88818858 GNZZCZLJNOWHQP-KRWDZBQOSA-N 347.507 1.127 30 40 EDEB CCc1nsc(N2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)n1 76061644 BYJWTRDHOOTYGO-MRXNPFEDSA-N 348.476 1.031 30 40 EDEB CC/N=C(/NCc1ncnn1C)N[C@@H](C)c1cc(C)ccc1OC 86664532 JJSFUBNWOHYREK-ZDUSSCGKSA-N 330.436 1.948 30 40 EDEB C[C@H]1[C@H](C)[S@@](=O)CCN1S(=O)(=O)c1cccc(F)c1C#N 96428117 BBODFNKQTFOSCM-QDDONVENSA-N 330.406 1.227 30 40 EDEB C#C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1)[C@@H]1CCCO1 583651582 PBBUYMAEFBKTGV-UVBJJODRSA-N 348.349 1.615 30 40 EDEB Cc1noc([C@H]2CN(C(=O)c3ccccc3OCC#N)CCN2C)n1 583618869 VPMKVUIGWHKSMO-CQSZACIVSA-N 341.371 1.409 30 40 EDEB CNC(=O)CO[C@@H]1COC2(CCN(c3ccc(C#N)cc3)CC2)C1 96073125 HJRIDSFULFESPU-INIZCTEOSA-N 329.400 1.449 30 40 EDEB Cc1nc([C@@H](NC(=O)CNc2ccc(C#N)cc2)[C@H](C)O)cs1 585126671 FQPSJNIFIPAUAW-QFYYESIMSA-N 330.413 1.973 30 40 EDEB O=[N+]([O-])c1ccc(O)c(/C=N\NS(=O)(=O)c2ccc(F)cc2)c1 5809404 BLXMPTQIVIBIEP-NVNXTCNLSA-N 339.304 1.752 30 40 EDEB N#Cc1ccc(N2CCO[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cn1 2086928084 UKINKZHRISJTSM-CQSZACIVSA-N 336.342 1.416 30 40 EDEB COc1ccc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@H]2[N+](=O)[O-])cc1 100254666 IBUPEPKKIMRERW-AAEUAGOBSA-N 346.343 1.495 30 40 EDEB N#Cc1ccc(NC(=O)NCCCCN2CCC(C(N)=O)CC2)cc1 31093792 XNKIJOWOKVZSFP-UHFFFAOYSA-N 343.431 1.657 30 40 EDEB C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 101224004 IXORZMNAPKEEDV-OUQOLSPNSA-N 346.379 1.027 30 40 EDEB N#Cc1cccnc1NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 53219202 IJSGQDJRRFMWJG-HNNXBMFYSA-N 349.394 1.534 30 40 EDEB N#Cc1ccc(NCc2cccc(S(N)(=O)=O)c2)c([N+](=O)[O-])c1 24658813 LKIGKXCYMJZKKZ-UHFFFAOYSA-N 332.341 1.726 30 40 EDEB CCN(CC)C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 58185310 OYCDSKBXZOLBRN-QGZVFWFLSA-N 328.372 1.194 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCN(C(=O)Cc2ccc(C)cc2)CC1 58392010 VHLPESCKNMODPN-MRXNPFEDSA-N 329.444 1.372 30 40 EDEB C[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N(C)C[C@@H](C)C#N 65540769 AWAUGJVXXJQDQV-GJZGRUSLSA-N 332.423 1.954 30 40 EDEB N#Cc1ccc(NC(=O)COC(=O)COc2ccccc2C#N)cc1 7698916 SGZVKWOTFQFZLW-UHFFFAOYSA-N 335.319 1.991 30 40 EDEB CCc1n[nH]c([C@@H]2CN(C(=O)COc3ccc(C#N)cc3)CCO2)n1 83829910 DYGWBIAMBRYQPO-AWEZNQCLSA-N 341.371 1.218 30 40 EDEB CS(=O)(=O)c1ccccc1-n1cc(Nc2nccnc2C#N)cn1 69773207 MXIMLRITGMCQOZ-UHFFFAOYSA-N 340.368 1.681 30 40 EDEB C=CCNC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1 18031315 QDXILUYVYPCTPF-UHFFFAOYSA-N 337.426 1.641 30 40 EDEB CC(C)(C)OC(=O)N1CCC[C@@](O)(C2(C(=O)NCC#N)CCC2)C1 1521024497 QBSFUKKQXFTCKC-KRWDZBQOSA-N 337.420 1.558 30 40 EDEB N#Cc1cc(F)cc(NC(=O)N2CC[C@@H](CN3CCOCC3)C2)c1 603074592 KWPHMLHVBZPRFI-ZDUSSCGKSA-N 332.379 1.883 30 40 EDEB COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1cccc(C(C)=O)c1 5975583 YHBIBRNIQVUEMJ-UHFFFAOYSA-O 330.320 1.732 30 40 EDEB Cc1nc2sccn2c1/C=N/Nc1ccc(S(N)(=O)=O)cc1 5071835 SCWNTXKKSBBYFA-OVCLIPMQSA-N 335.414 1.798 30 40 EDEB CN(C)[C@H](CNC(=O)C(=O)Nc1ccccc1C#N)c1ccco1 10330964 LAOCBOLIBXNCHA-CQSZACIVSA-N 326.356 1.509 30 40 EDEB N#Cc1ccnc(N2CCN(c3ccc(Br)cn3)CC2)n1 450256773 IGFSVUKGCKMDEL-UHFFFAOYSA-N 345.204 1.832 30 40 EDEB CC(=O)c1ccccc1OCCn1c(=O)c(C#N)c2n(c1=O)CCC2 23047491 JWPDYAHWURCHLE-UHFFFAOYSA-N 339.351 1.109 30 40 EDEB CN(Cc1nnc(C2CC2)n1C)[C@@H]1CCN(C[C@H](C#N)CCC#N)C1 84304111 QNLFTUNUSRYARS-GOEBONIOSA-N 341.463 1.642 30 40 EDEB N#Cc1c(NC(=O)CN2CCc3cncnc3C2)sc2c1CCC2 69742790 ANXBOZNYXHIVOQ-UHFFFAOYSA-N 339.424 1.895 30 40 EDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1 72269512 WEMJRADBZVCGOL-UAGQMJEPSA-N 343.427 1.383 30 40 EDEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)C1CC1 95915229 IUIJJJTVQKVGAS-JJLJGCLUSA-N 336.438 1.698 30 40 EDEB CC(=O)N1CCN([C@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2C)CC1 76055599 KUIYCKLSAFGIFE-KXBFYZLASA-N 326.444 1.543 30 40 EDEB O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccncc1 408527412 NPXVQDZPUVVVPO-VTPLQMEGSA-N 326.356 1.667 30 40 EDEB CC(=O)N[C@H]1CC[C@@H](C(F)(F)F)N(C(=O)c2ccc(C#N)cn2)C1 565613425 PDZUVIVNVZYJRM-AAEUAGOBSA-N 340.305 1.625 30 40 EDEB C=CCN(Cc1cccs1)C(=O)c1ccnc2c(C(N)=O)cnn12 96486245 RSGXYRYIQOMHQA-UHFFFAOYSA-N 341.396 1.718 30 40 EDEB N#CCCn1ncc2c(N3CCN(c4ccccn4)CC3)ncnc21 97200257 OVMXRIZIRGWZAT-UHFFFAOYSA-N 334.387 1.462 30 40 EDEB CC(C)=N/N=C(/c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2 19313001 NIKTVJBEPBFYRV-MNDPQUGUSA-N 342.403 1.585 30 40 EDEB N#Cc1nccnc1N1CCN(c2cccc(-n3cccn3)n2)CC1 2298054287 CSKUXIIJWANBLM-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB COc1cc(C#N)ccc1OCCCC(=O)N1CC[C@H](C(N)=O)C1 41129267 QMBLJKJYUMIGSN-ZDUSSCGKSA-N 331.372 1.060 30 40 EDEB N/C(c1nonc1N)=[N+](/[O-])C(=O)c1sc2ccccc2c1Cl 105983119 LPKZCOQVNMYQJS-WOJGMQOQSA-N 337.748 1.576 30 40 EDEB C=CCN1CC2=C(C1=O)[C@@H](c1ccc(OC)c(OC)c1)NC(=O)N2 8132280 JGPWHWINMVCHMI-OAHLLOKOSA-N 329.356 1.340 30 40 EDEB C=CCN(CC(F)(F)F)C(=O)Cn1nnc(-c2ccccc2)n1 58305032 UBWLXRFHGIXLLC-UHFFFAOYSA-N 325.294 1.917 30 40 EDEB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O 106751201 PEYFCWVBWKTLMZ-WQLSENKSSA-N 332.337 1.798 30 40 EDEB CC[C@H](CO)NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21 12661697 NYMVCEGUDVJZHD-FYCJJBCKSA-N 337.460 1.872 30 40 EDEB biogenic CNC(=O)[C@@H](C#N)C(=O)[C@H](C)Oc1cccc(Br)c1 102708202 WIKHGWRNVMVVJQ-KWQFWETISA-N 325.162 1.671 30 40 EDEB CNc1snc(C)c1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 12973170 RDAVWGRTTTVHAO-UHFFFAOYSA-N 342.428 1.722 30 40 EDEB CNc1oc(-c2ccc(OC)c(S(=O)(=O)N(C)C)c2)nc1C#N 13730011 DVZPKUCHEGIENJ-UHFFFAOYSA-N 336.373 1.514 30 40 EDEB Cc1ccc(C(=O)N2CCN([C@@H](C#N)C3CCCCC3)CC2)c(=O)[nH]1 65549605 FRYKHCMRNVMQGG-KRWDZBQOSA-N 342.443 1.914 30 40 EDEB CN(C)CCCNC(=O)C(=O)Nc1sc2c(c1C#N)CCCC2 6669666 JCVNFYBTSVAIQB-UHFFFAOYSA-N 334.445 1.505 30 40 EDEB CC(=O)N1c2ccccc2C[C@H]1/C(O)=N/S(=O)(=O)c1cnn(C)c1 71855173 XIUJALUMAUMFKN-AWEZNQCLSA-N 348.384 1.043 30 40 EDEB N#CC1(NC(=O)CN2CCN(c3nccs3)CC2)CCCCCC1 96991276 HXHRHOZYRSXGFN-UHFFFAOYSA-N 347.488 1.998 30 40 EDEB CC[C@@H]1CN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)C[C@H]1N(C)C 89948395 IZGDJVUKAILMKH-RHSMWYFYSA-N 344.459 1.595 30 40 EDEB Cn1cc(CN2CCCN(C(=O)c3sccc3C#N)CC2)cn1 75602025 SWFNXMNBUMIQRB-UHFFFAOYSA-N 329.429 1.701 30 40 EDEB Cc1ccc(CC(=O)N2CCN(c3nc(C)cc(C#N)n3)CC2)cc1 287862248 MDXBILXBCQNIGF-UHFFFAOYSA-N 335.411 1.856 30 40 EDEB Cn1cc(O[C@@H]2CN(Cc3ccccc3C(C)(C)C#N)C[C@H]2O)cn1 599501856 YSLUINPXOBRXQE-QZTJIDSGSA-N 340.427 1.845 30 40 EDEB CCOC(=O)/C(C#N)=N\Nc1cc(C(N)=O)c(Cl)cc1Cl 16682061 DJBFPBUCUAAFBA-ZDLGFXPLSA-N 329.143 1.947 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCC2CCN([C@H]3CCOC3)CC2)cc1 575608128 QTVMKBIXAWFFTJ-INIZCTEOSA-N 349.456 1.337 30 40 EDEB C=CCn1c(-c2cccnc2)nn([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S 54404 ZDZVRFMWBQBFKA-NJZAAPMLSA-N 344.396 1.917 30 40 EDEB N#Cc1cn(C2CC2)c(=O)n(Cc2cc(-c3cccs3)on2)c1=O 23191051 USDMOQSWYMSEKA-UHFFFAOYSA-N 340.364 1.981 30 40 EDEB Cc1nc(CN(C)[C@@H]2CCN(CCOc3ccccc3C#N)C2)no1 78891107 LZBWYDUMIZAAMD-MRXNPFEDSA-N 341.415 1.835 30 40 EDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCC[C@H](C(N)=O)C1 44859326 DBKAATYVQMOJOY-AWEZNQCLSA-N 331.420 1.070 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H]1CN2CCC[C@@H]2CO1 58281666 MZBOFRLZDYXZSZ-LXZKKBNFSA-N 329.400 1.305 30 40 EDEB C#CCN1CCCC[C@H]1C(=O)NCc1cccc(OCCN(C)C)c1 58341488 BOVBPJLMLAKSTK-IBGZPJMESA-N 343.471 1.731 30 40 EDEB C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 101224023 IXORZMNAPKEEDV-DTDXVENISA-N 346.379 1.027 30 40 EDEB C#CCCN1CCN(C(=O)c2cccc(-n3ncc(C#N)c3N)c2)CC1 95395246 BOFTYGCVJADEGL-UHFFFAOYSA-N 348.410 1.107 30 40 EDEB C=CCNC(=O)NC(=O)COC(=O)/C=C/c1cnc2ccccc2n1 3389482 JJILTJJRRNFKSN-BQYQJAHWSA-N 340.339 1.198 30 40 EDEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(N)cc1 5657274 FKSYJSFJCGWVHK-RQZCQDPDSA-N 349.372 1.661 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)Cc2cccnc2)CC1 89264708 CZORKPNLGHHECB-KRWDZBQOSA-N 329.448 1.206 30 40 EDEB C#CCOc1cccc(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)c1 71888336 SGTXCPAGUBAMQT-CQSZACIVSA-N 339.438 1.557 30 40 EDEB C#CCNC(=O)c1cc(S(=O)(=O)NC2CCCCC2)ccc1C 8191461 WSVZRFXGFVQKHG-UHFFFAOYSA-N 334.441 1.969 30 40 EDEB CN(C)CC(=O)N1CCO[C@]2(CCCN(c3cccc(C#N)c3)C2)C1 96226294 VCWGRYFFFXWAIS-IBGZPJMESA-N 342.443 1.318 30 40 EDEB C[C@H]1C[C@H](C(=O)NCCn2cc(C#N)c(O)nc2=O)CC(C)(C)C1 585130972 HGKJPVFYPACZLL-RYUDHWBXSA-N 332.404 1.399 30 40 EDEB CN(C)c1ccc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)nn1 1889101364 CHWUXDIIDMBITK-UHFFFAOYSA-N 349.442 1.625 30 40 EDEB Cn1nccc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2 285543 VTHPUINDPBBHRE-UHFFFAOYSA-N 330.369 1.637 30 40 EDEB CC(=O)NC(C)(C)/C(N)=N\OCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 106798581 YEWBFEYJTMTEMU-SAXRGWBVSA-N 338.452 1.131 30 40 EDEB C=CC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(OC)c(OC)c2)S1 8487880 IMJOKXMOFQUMRE-CYBMUJFWSA-N 349.412 1.806 30 40 EDEB CS(=O)(=O)Cc1ccccc1NCC(=O)NC1(C#N)CCCC1 58179813 BGZFJMPUBBUIAV-UHFFFAOYSA-N 335.429 1.596 30 40 EDEB C=CCNC(=O)NC(=O)CN(Cc1ccccc1)C[C@H](C)C(=O)OC 58193158 SEHJCBMQIWWDDQ-AWEZNQCLSA-N 347.415 1.310 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2ccc[nH]c2=O)CC1 46623056 HSPPWPOVXBAEDG-UHFFFAOYSA-N 339.355 1.074 30 40 EDEB CC(C)N1CCC[C@H](N2CCN(C(=O)C3(C#N)CCC3)CC2)C1=O 95998253 QALVFBVVJWHGPJ-HNNXBMFYSA-N 332.448 1.224 30 40 EDEB Cc1nc([C@@H]2CN(/C(O)=N/Cc3c(C)nn(C)c3C)CCO2)no1 329518441 PQRNORYDFQATLV-ZDUSSCGKSA-N 334.380 1.216 30 40 EDEB N#Cc1ccc(O[C@@H]2CN(C(=O)c3ccco3)Cc3ccnn3C2)nc1 247703681 BSCFZUQGVNABDU-OAHLLOKOSA-N 349.350 1.846 30 40 EDEB Cc1noc([C@@H]2CN(C(=O)c3cc(C#N)ccc3F)CCN2C)n1 585108321 JYXNNBMWXNYYLM-AWEZNQCLSA-N 329.335 1.518 30 40 EDEB CCCNC(=O)[C@H](C)OC(=O)c1cccc(-n2ncc(C#N)c2N)c1 71922205 AWOFHNOQFGSDGQ-NSHDSACASA-N 341.371 1.398 30 40 EDEB COCCCNC(=O)[C@@]12CC[C@@H](c3nc(C#N)c(C#N)nc31)C2(C)C 16740329 HWOHMPSGZMBVMI-BBATYDOGSA-N 339.399 1.528 30 40 EDEB Cn1ccnc1[C@H](NC(=O)c1ccc(C#N)cn1)C1CCOCC1 516099464 BMIZWMUDBQRRGS-OAHLLOKOSA-N 325.372 1.584 30 40 EDEB Cc1ccn(-c2ccc(N3CCN(c4ncccc4C#N)CC3)nn2)n1 301167902 IMHQIPAMMNYLCZ-UHFFFAOYSA-N 346.398 1.564 30 40 EDEB CC(C)(C)c1nn2cnnc2n(/N=C/c2cccc([N+](=O)[O-])c2)c1=O 4279714 DZACWNYUBZPJQB-CAOOACKPSA-N 341.331 1.374 30 40 EDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@H]1CCCCNC1=O 40521871 MIWNIFGEBBOQTK-HNNXBMFYSA-N 331.420 1.131 30 40 EDEB Cc1ccc2nc3c(cc(C#N)c(=N)n3C[C@H]3CCCO3)c(=O)n2c1 788344 HRKLCUBYTOPVFS-CYBMUJFWSA-N 335.367 1.488 30 40 EDEB Cc1csc([C@H](C#N)C(=O)Cn2nnn(-c3cccs3)c2=O)n1 23107509 IXVAWHNPWFGZAE-SECBINFHSA-N 346.397 1.132 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 101317386 BWVZMJNUGVSKPH-ZZDFFKCPSA-N 344.845 1.961 30 40 EDEB Cc1nc(CN2CCCN(C(=O)c3c[nH]c(C#N)c3)CC2)cs1 95464351 VWVUZCVSIYEONS-UHFFFAOYSA-N 329.429 1.999 30 40 EDEB C=CCNC(=O)[C@H](C)N1CCN(CCc2ccc(OC)cc2)CC1 58342247 GRCDGTCBBYRWRI-INIZCTEOSA-N 331.460 1.546 30 40 EDEB COc1ccc(CN(C)C(=O)CN2CCCC[C@H]2/C(N)=N/O)cc1 96012763 KGMYGMLAKOJSKD-HNNXBMFYSA-N 334.420 1.255 30 40 EDEB O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1cccnc1 408527262 LLXQYBQPPAFHSO-CDGCEXEKSA-N 326.356 1.667 30 40 EDEB C[C@H](C#N)CN(C)[C@@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1 65540764 AWAUGJVXXJQDQV-CABCVRRESA-N 332.423 1.954 30 40 EDEB C#CCN1CCC(C(=O)NCc2nc(-c3ccc(F)cc3)n[nH]2)CC1 71858712 ZSWWQODKMMFUJY-UHFFFAOYSA-N 341.390 1.572 30 40 EDEB COC(=O)N[C@H](/C(O)=N/S(=O)(=O)Cc1ccc(F)cc1)C(C)C 66723028 DIQRPYCIGPAGGR-LBPRGKRZSA-N 346.380 1.993 30 40 EDEB C#CCNC(=O)CNC(=O)NCC1(c2ccccc2OC)CCCC1 69580829 QLONSUUNXRCEDS-UHFFFAOYSA-N 343.427 1.556 30 40 EDEB CCN(CC)CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 97144782 QRXBMOPAOVXABN-UHFFFAOYSA-N 345.403 1.457 30 40 EDEB COc1ccccc1/C=N\Nc1ncc(F)c(N2CCOCC2)n1 32170360 VHZWLAIZKRBOJY-GRSHGNNSSA-N 331.351 1.907 30 40 EDEB C#CCCOC(=O)N(C)Cc1nnc2n1C[C@H](C(F)(F)F)CC2 1615605962 QATPFZAALVNTOD-SNVBAGLBSA-N 330.310 1.995 30 40 EDEB CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 90607619 GKDNUZHNVXKSEQ-UHFFFAOYSA-N 331.372 1.666 30 40 EDEB COC(=O)[C@@H]1CCCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)C1 1307287087 FTKCHVRDYUZYKC-CYBMUJFWSA-N 346.236 1.770 30 40 EDEB CCOCCC/N=C(/NCCc1ccccn1)NCc1ccnn1C 73409943 HNYPZAFRZCBTHM-UHFFFAOYSA-N 344.463 1.520 30 40 EDEB Cc1nc(N2C[C@@H]3CN(c4ccc(C#N)nc4)C[C@@H]3C2)nc(O)c1F 1888869741 BMBDQMOUPHSVPC-TXEJJXNPSA-N 340.362 1.469 30 40 EDEB COC(=O)c1ccccc1N/N=C1/C(=O)N(c2ccccc2)N=C1N 100812753 IIIPSGCTBDHEKH-XSFVSMFZSA-N 337.339 1.560 30 40 EDEB Cc1nc(C#N)c(N2CCN(C(=O)CN3C[C@H](C)C[C@@H](C)C3)CC2)o1 31582767 VHQIWVOWSHTKGS-ZIAGYGMSSA-N 345.447 1.481 30 40 EDEB C=CCN(CC=C)C[C@H](O)COc1ccc(C(=O)OC)cc1OC 40461082 DSNXZGYWLVQDTB-HNNXBMFYSA-N 335.400 1.896 30 40 EDEB CC12CN3CN(C1)CC(C)(C3)C2/N=C/c1cc2ccccc2[nH]c1=O 79485030 NVCDAMRIFVZLRN-ODCIPOBUSA-N 336.439 1.931 30 40 EDEB C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CCC)n(C)c1=O 8706174 CCXBATKVXVLZHT-GFCCVEGCSA-N 344.419 1.640 30 40 EDEB Cc1c(C#N)c(NC(=O)Cn2ccnc2)n(C[C@H]2CCCO2)c1C 10809871 QWGRVBWNUHKSBH-CQSZACIVSA-N 327.388 1.991 30 40 EDEB N#CCCNS(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1 12774937 WSVJUULJVZXPRT-UHFFFAOYSA-N 335.429 1.895 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCCO3)cc1 16085945 ULVFOTWGMPOVFU-UHFFFAOYSA-N 330.365 1.808 30 40 EDEB CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN([C@@H](C#N)C(C)C)CC1 69492529 BPWBGZLSGJKYDQ-INIZCTEOSA-N 345.403 1.942 30 40 EDEB C=C(Br)CN(CCCOC)[C@@H]1CCS(=O)(=O)C1 89410245 VUQSIDDEJFATIH-LLVKDONJSA-N 326.256 1.421 30 40 EDEB O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccncc1 408527408 NPXVQDZPUVVVPO-CDGCEXEKSA-N 326.356 1.667 30 40 EDEB C=CCO[C@H]1CCN(C(=O)c2ccncc2)[C@H]1Cc1cnn(C)c1 306139407 SWNUMCAIADAIOD-IRXDYDNUSA-N 326.400 1.844 30 40 EDEB O=C1C(Cl)=C(N[C@H](Cc2c[nH]cn2)C(=O)O)C(=O)c2ccccc21 1321574 YSRPSUMWIXTGBH-LLVKDONJSA-N 345.742 1.525 30 40 EDEB biogenic CS(=O)(=O)c1ccc2c(c1)CCN(c1cccc(C#N)n1)CC2 330033315 ZAZVOUQSJSVMNB-UHFFFAOYSA-N 327.409 1.962 30 40 EDEB C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC[C@@H](C(=O)NCC2CC2)C1 585101366 CLTDJHLYALNDLR-CVEARBPZSA-N 335.448 1.222 30 40 EDEB C=C(C)CN(C)S(=O)(=O)c1cc(Br)cc(C(N)=O)c1 252479520 BGUHVUZISVFFKS-UHFFFAOYSA-N 347.234 1.745 30 40 EDEB N#Cc1c(Cl)nsc1NC[C@@H]([C@@H]1CCOC1)N1CCOCC1 47405398 MUBRSZXVQZQUNA-PWSUYJOCSA-N 342.852 1.817 30 40 EDEB C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cccnc2OC)cc1 47553977 MFIRENILBWXHKU-UHFFFAOYSA-N 347.396 1.807 30 40 EDEB C=CCNC(=O)CN1CCN(c2ccnc3c(F)ccc(F)c23)CC1 58296263 UPUMZWQXFSYSIV-UHFFFAOYSA-N 346.381 1.937 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1 101309445 PHJHCUYAXUGQGA-CZYXKEEPSA-N 338.454 1.925 30 40 EDEB C[C@H]1CN(C(=O)CN2CCN(c3cccc(F)c3C#N)CC2)CCO1 29858973 SHMRGEWQANDEDD-AWEZNQCLSA-N 346.406 1.067 30 40 EDEB N#Cc1cccc(NC(=O)COC(=O)CNC(=O)c2ccco2)c1 2615863 WRTCFGISGWWTMS-UHFFFAOYSA-N 327.296 1.063 30 40 EDEB CC(=O)Nc1ccc(F)c(C(=O)[C@H](C#N)C(=O)N2CCSCC2)c1 102759083 XSYJMCCZNYBPGQ-ZDUSSCGKSA-N 349.387 1.682 30 40 EDEB C1C[C@@H]2[C@@H]3[C@H]1O[C@H]1O[C@]14[C@H]1[C@H]5CC[C@@H]6O[C@@H]7O[C@]78[C@H]([C@H]65)[C@@H]1[C@@H]([C@@H]34)[C@@H]28 104288652 DANHJNLSSSRGNT-YXECJGHHSA-N 326.392 1.778 30 40 EDEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(O)CC1 13012132 JFWUWYXXXOQONE-LBPRGKRZSA-N 326.356 1.371 30 40 EDEB CCOC(=O)N1CCC(NC[C@@H](O)COc2ccc(C#N)cc2)CC1 9376144 OMTOZXCKRLTQMJ-MRXNPFEDSA-N 347.415 1.508 30 40 EDEB N#CC1(NC(=O)CN2CCCC[C@@H]2Cn2cncn2)CCCCCC1 71876323 XMIVIBUNNVKXFE-MRXNPFEDSA-N 344.463 1.865 30 40 EDEB Cc1nnc2n1CCN(CC(=O)Nc1sc3c(c1C#N)CCC3)C2 69456870 GRGQHEYDVDHDEF-UHFFFAOYSA-N 342.428 1.463 30 40 EDEB CC(=O)NCCNC(=O)CSc1nc2c(c(C)c1C#N)CCC2 84066811 JQSMFHDXFAISCU-UHFFFAOYSA-N 332.429 1.095 30 40 EDEB CN(CCC#N)C(=O)CCN1C[C@H](O)C[C@@H]1c1cc(F)ccc1F 92807231 LQPCUIAPUQFCDL-CZUORRHYSA-N 337.370 1.835 30 40 EDEB CC[C@H](CN/C(=N/C)NC[C@H]1CN(C)CCN1C)Oc1ccccc1 88827765 WJKIUBAHUSLYFY-DLBZAZTESA-N 347.507 1.255 30 40 EDEB CCN(CCC#N)C(=O)CNC(=O)c1ccc(Br)cc1 97096127 UCNWRZHUFFUBFZ-UHFFFAOYSA-N 338.205 1.941 30 40 EDEB Cc1cc(N2CCCC2)nc(N2CCN(c3ncccc3C#N)CC2)n1 1888843845 IFYCFRBWASAZKS-UHFFFAOYSA-N 349.442 1.979 30 40 EDEB CC1CCC(C(=O)N2CCC3(CC2)C(=O)N(CC#N)CCN3C)CC1 1565544626 ORMVNWKKFQBMCT-UHFFFAOYSA-N 346.475 1.471 30 40 EDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3c(F)cccc3Cl)[C@]12C#N 100157811 YLVWRANTKLAPGE-YUTCNCBUSA-N 334.738 1.914 30 40 EDEB C#CCNC(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1 40549457 MCZMSNZIEROIKT-UHFFFAOYSA-N 339.399 1.505 30 40 EDEB N#Cc1ncn(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1 21914601 GUTMROHLFFCUSS-CYBMUJFWSA-N 339.355 1.285 30 40 EDEB Cc1nc(CN(C)[C@H]2CCN(CCOc3ccc(C#N)cc3)C2)no1 78890908 QPSSPPGYZRTZOQ-INIZCTEOSA-N 341.415 1.835 30 40 EDEB CC1CCN(S(=O)(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1 44328269 JZMCCMQZNXAVKP-UHFFFAOYSA-N 349.460 1.052 30 40 EDEB COC[C@H](C)N(C)C(=O)CCc1c(C)nc2c(C#N)cnn2c1C 44970033 ZYEGBMFKZOJTOB-NSHDSACASA-N 329.404 1.644 30 40 EDEB COc1ccccc1[C@H](N/C(N)=N/C[C@H]1CCCO1)c1nccn1C 58329472 YVIMXXNOFXLTBE-CJNGLKHVSA-N 343.431 1.601 30 40 EDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@@H](C)N1CCOCC1 29959229 LAPFMNQYVJWEAV-CYBMUJFWSA-N 342.399 1.701 30 40 EDEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNC(C)(CO)CO)[C@H]3C[C@@H]12 12661409 ZPFGPEQHANNUMR-QYXWGXCQSA-N 337.460 1.634 30 40 EDEB biogenic N#CCCNS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1 24773654 PDRKZGMWTHWXOR-UHFFFAOYSA-N 335.307 1.171 30 40 EDEB C[C@H](C(=O)N1CCC(C(N)=O)CC1)N(C)Cc1ccc(C#N)cc1 65477566 QBQUGZPQESKNBL-CYBMUJFWSA-N 328.416 1.102 30 40 EDEB COc1ccc(S(=O)(=O)/N=C(\O)[C@H]2CCS(=O)(=O)C2)cc1C 66887377 PLIJELKWMHUQPV-JTQLQIEISA-N 347.414 1.084 30 40 EDEB Cn1cc([C@@H]2CCCN2C[C@H](O)COc2ccc(C#N)cc2)cn1 71797281 NKFDCSSWAGZTLE-WMZOPIPTSA-N 326.400 1.869 30 40 EDEB CCOC(=O)c1ccc(N/N=C(/C(=O)N2CCCC2)C(N)=S)cc1 8477377 ZDZRBTBCLFUKKV-CPNJWEJPSA-N 348.428 1.540 30 40 EDEB N#Cc1ccc(S(=O)(=O)Nc2ncn(Cc3cccnc3)n2)cc1 69582251 ZVIULWZBJFMKIR-UHFFFAOYSA-N 340.368 1.394 30 40 EDEB C=CCN1CC[C@@H]2OC[C@H](C(=O)NCc3cnc(C)cn3)C[C@@H]2C1 96066034 ZJFKBIMRTXZJNW-INMHGKMJSA-N 330.432 1.314 30 40 EDEB C#CC[C@@H](NC(=O)N1CCC(CS(N)(=O)=O)CC1)c1ccccc1 252510715 ZOUNFBWHAGHLOQ-MRXNPFEDSA-N 349.456 1.461 30 40 EDEB CCOC(=O)/C(C#N)=c1\s/c(=C\Nc2ccccc2)c(=O)n1CC 12546759 ZXUHEPSXORTNRD-VHMSSVCNSA-N 343.408 1.017 30 40 EDEB N#CCNC(=O)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1 13944849 KAFAALDAVFCGQP-GFCCVEGCSA-N 328.347 1.338 30 40 EDEB O=C1Oc2c(c(=O)n(-c3ccccc3)c3ccccc23)C(=O)/C1=N/O 8381740 CMQAIJFYKOYHNH-RGEXLXHISA-N 334.287 1.923 30 40 EDEB C=C(C)CN1C(=O)N[C@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O 9834513 METIWQKVCKDOEM-HNNXBMFYSA-N 338.360 1.326 30 40 EDEB CCC[C@@H](C)N(C)CC(=O)N1CCN(c2oc(C)nc2C#N)CC1 30270941 CYQQSMZANJSKCH-CYBMUJFWSA-N 333.436 1.624 30 40 EDEB C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(C(=O)C2CC2)CC1 24593291 RCKQLFBZDKVNLE-ZDUSSCGKSA-N 326.400 1.439 30 40 EDEB N#Cc1cccc(CNC(=O)N[C@H]2CCN(CC(F)(F)F)C2)c1 57993288 COCDWNASVAFVBD-ZDUSSCGKSA-N 326.322 1.994 30 40 EDEB COCCCn1cc(C(=O)c2cc(OC)ccc2O)cc(C#N)c1=O 3886629 XOICVFLZYNRSSF-UHFFFAOYSA-N 342.351 1.702 30 40 EDEB C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1CC(=O)N(C)CCC#N 71897331 KWGNOEVXSNFHAZ-ZIAGYGMSSA-N 338.452 1.688 30 40 EDEB N#Cc1cccnc1NCc1cccnc1N1CCC(C(N)=O)CC1 69739405 XABRMEXVFFRRTO-UHFFFAOYSA-N 336.399 1.662 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H](C)[C@@H](N(C)C)C1 84005418 QMUPAQFRZNOGIP-ZBEGNZNMSA-N 330.432 1.205 30 40 EDEB C/N=C(/NCCc1csc(C)n1)N1CCN(c2ccccn2)CC1 89709082 PXCNQNRAFQQGKI-UHFFFAOYSA-N 344.488 1.787 30 40 EDEB Cc1ccc([C@@H]2CN(S(=O)(=O)N(C)[C@H](C)CC#N)CCO2)o1 225753131 QOTSLQLVILTRPI-RISCZKNCSA-N 327.406 1.440 30 40 EDEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3C=C[C@H]4C[C@@H](O)[C@H]2[C@H]34)cc1 43761840 AQQNTIQCLJWVOB-RVOFJPJCSA-N 332.425 1.832 30 40 EDEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)[C@@H](C)N1CCN(C)CC1 97374729 JCNRIENMLIZFNG-MRXNPFEDSA-N 328.460 1.931 30 40 EDEB CC(C)Cc1n[nH]c(/N=C(\O)[C@@H](c2ccccc2)n2cnnn2)n1 95476014 QIDYTYCXIHCPOK-CYBMUJFWSA-N 326.364 1.867 30 40 EDEB CSCC[C@H](O)CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N 1775967127 GRACIAPEJCGDGS-NSHDSACASA-N 341.820 1.380 30 40 EDEB CC(C)(C)NC(=O)CN1CCCN(Cc2ccc(C#N)cc2)CC1 40002682 YAUMDXTWVVRZFA-UHFFFAOYSA-N 328.460 1.981 30 40 EDEB C=CCn1nnnc1S[C@@H](C(=O)NCc1cccnc1)C(C)C 50248376 RPGNTMRTSDVCAX-CYBMUJFWSA-N 332.433 1.687 30 40 EDEB COc1ncccc1NC(=O)N1CCN(c2cc(C#N)ccn2)CC1 44953583 NWCWKQWVSOVSAB-UHFFFAOYSA-N 338.371 1.711 30 40 EDEB C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2ccccc2F)c1 58432813 DBGCUUAXOUBHRY-UHFFFAOYSA-N 346.383 1.748 30 40 EDEB Cc1cc(N2CCC(NC(=O)c3cnn(C)c3)CC2)c(C#N)c(C)n1 95430785 KNNHHFCGMPXVPO-UHFFFAOYSA-N 338.415 1.702 30 40 EDEB N#Cc1c(NC(=O)CN2CCn3ccnc3C2)sc2c1CCC2 97201689 FNBRRIHPISGIJL-UHFFFAOYSA-N 327.413 1.759 30 40 EDEB CC1(C)CC(=O)C=C(N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1 6652334 GNBATZXCPVPCRF-HOTGVXAUSA-N 334.372 1.852 30 40 EDEB Cn1cc(C#N)cc1/C(O)=N/S(=O)(=O)CCOc1ccccc1 83770155 LIMBXBVWVZBKCG-UHFFFAOYSA-N 333.369 1.610 30 40 EDEB Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)NCc1ccc(C#N)cc1 71804233 JZQOXSHQSXKUJN-UHFFFAOYSA-N 335.367 1.370 30 40 EDEB C#CCN1CCC(C(=O)N2CCNC(=O)[C@H]2c2cccs2)CC1 81294408 SZVBORKDOSKKPC-OAHLLOKOSA-N 331.441 1.093 30 40 EDEB CNC(=O)CN1CCC(NC(=O)Nc2ccc(C#N)c(Cl)c2)CC1 70040314 RRSUEKPNJVFEQC-UHFFFAOYSA-N 349.822 1.544 30 40 EDEB N#Cc1c(F)cccc1N1CCN(CC(=O)Nc2nccs2)CC1 29859097 QVHSICCLEXDRAT-UHFFFAOYSA-N 345.403 1.915 30 40 EDEB C[C@@H]1CN(C(=O)c2ccc(C#N)n2C)C[C@H](c2nc(C3CC3)no2)O1 598931964 ZABPIPQNJNWQPD-QMTHXVAHSA-N 341.371 1.759 30 40 EDEB CC(=O)N[C@@]1(c2nc(C)no2)CCN(c2c(F)cc(C#N)cc2F)C1 591607317 FBYQROCEAAZVFL-INIZCTEOSA-N 347.325 1.770 30 40 EDEB COCCN1CC[C@]2(CCCN(C(=O)C3(C#N)CCCC3)CC2)C1=O 1614927473 TULIHPIGKYIOEH-GOSISDBHSA-N 347.459 1.948 30 40 EDEB CC(C)OCCN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 40466142 LWUQPTNXHSDCBR-UHFFFAOYSA-N 337.445 1.290 30 40 EDEB C[N+]([O-])=CNC(=O)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1 100911868 PQIJSAUASGQNBR-UHFFFAOYSA-N 347.684 1.838 30 40 EDEB C=CCN(CC(F)(F)F)C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 58294579 DBIROGCKHIBBPX-UHFFFAOYSA-N 349.334 1.061 30 40 EDEB C=CCNC(=S)NNc1nc(N2CCCC2)nc(N2CCCC2)n1 2452646 FKJDQTBTNSTNEL-UHFFFAOYSA-N 348.480 1.049 30 40 EDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(c2cnccn2)CC1 11543626 HEGOLMIFYGJVJA-CQSZACIVSA-N 337.383 1.464 30 40 EDEB CC(C)n1nccc1NC(=O)[C@H](C)Sc1ncc(C#N)c(N)n1 12638889 HEGZXCUSPUWXNJ-VIFPVBQESA-N 331.405 1.827 30 40 EDEB Cc1nc(SCCC#N)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 13984572 LZBBUMNZYWSXFB-UHFFFAOYSA-N 333.417 1.460 30 40 EDEB C=CCn1c(C)nnc1S[C@H](C)C(=O)NC(=O)NC(C)(C)C 7172155 QIRXIEMGQCUGLI-SECBINFHSA-N 325.438 1.877 30 40 EDEB C=CCn1c(C)nnc1S(=O)(=O)CC(=O)N[C@H]1CCCC[C@H]1C 72289653 MWYWTRNJKZUNJS-YPMHNXCESA-N 340.449 1.241 30 40 EDEB CC[C@H](CN/C(=N/C)NCc1nncn1C)Oc1cccc(F)c1 95975030 GGWHNRGTAXCIEU-CYBMUJFWSA-N 334.399 1.477 30 40 EDEB N#Cc1cnc(Sc2nnnn2-c2ccc3c(c2)OCCO3)cn1 390833456 HUPMLYJSJSNTNA-UHFFFAOYSA-N 339.340 1.246 30 40 EDEB CC(C)=NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1 575422062 KPNUHUAKKUPFDQ-GFCCVEGCSA-N 348.421 1.399 30 40 EDEB C[C@]1(c2ccccn2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O 69769068 MNACOQWEWKCGIE-GOSISDBHSA-N 336.351 1.799 30 40 EDEB N#Cc1ccncc1N1CCN(c2nccc(N3CCCC3)n2)CC1 589876457 SGZJDHVZPBMULQ-UHFFFAOYSA-N 335.415 1.670 30 40 EDEB CN(/N=C/c1ccc([N+](=O)[O-])o1)C1=NS(=O)(=O)c2ccccc21 84650 GBLMLIOHRQRCET-RIYZIHGNSA-N 334.313 1.603 30 40 EDEB COc1ccc(/C(C)=N/N=C2/NC(=O)C[C@@H](C(=O)O)S2)cc1F 13146812 DOBAJHHBWPJDBO-MIUNIBSDSA-N 339.348 1.621 30 40 EDEB N#Cc1ccccc1S(=O)(=O)NC[C@@H]1CCCN1c1nccs1 206784230 AKVNZESOUAMULJ-ZDUSSCGKSA-N 348.453 1.962 30 40 EDEB CC1(C)OB(c2ccc(C(=O)N3CCC(O)CC3)cc2)OC1(C)C 203654058 UUNBOIYXDIBZLZ-UHFFFAOYSA-N 331.221 1.583 30 40 EDEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N2CCCCC2)C1=O 20795733 MEJNZAYIIBCROD-GOSISDBHSA-N 340.383 1.338 30 40 EDEB C=CCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O 41293438 KPXNFMSZXMPXRH-UHFFFAOYSA-N 329.356 1.599 30 40 EDEB COC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@H]1c1ccc(C#N)cc1 125259 XWFRNJAMHXYKHP-ZDUSSCGKSA-N 328.324 1.462 30 40 EDEB CC/N=C(/NCc1ccccn1)N[C@@H]1CCN(CC(F)(F)F)C1 95350517 UVDGVTBRIMSLCI-CYBMUJFWSA-N 329.370 1.773 30 40 EDEB Cc1nnc([C@H](C)N2CCN(c3oc(C4CC4)nc3C#N)CC2)o1 48275785 VCXOZTGXEBRBOA-JTQLQIEISA-N 328.376 1.998 30 40 EDEB C=CCc1c(O)nc(SCC(=O)Nc2ccccc2OC)[nH]c1=O 8576547 WWVVHXZZAQXNME-UHFFFAOYSA-N 347.396 1.943 30 40 EDEB CN(CC(=O)NC1(C#N)CCCC1)[C@H]1CCCN(c2cccnn2)C1 69921084 HUXWGGXURKTNIR-HNNXBMFYSA-N 342.447 1.330 30 40 EDEB N#CCc1ccc(OCC(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)cc1 72269634 QOEDBHDSEWPHOW-MSOLQXFVSA-N 343.427 1.189 30 40 EDEB Cc1ccccc1[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NC(=O)c1ccc(C#N)cc1 72321747 KZUJRTUURXDRPK-NCXUSEDFSA-N 336.391 1.874 30 40 EDEB biogenic,in-vitro CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Cl)c2)[C@@H]1S(C)(=O)=O 218317442 NQNGGLDTCWWQET-MBNYWOFBSA-N 327.789 1.923 30 40 EDEB Cc1c(/C(O)=N/S(=O)(=O)N2CCc3sccc3C2)cnn1C 78556623 GJGULTOOGWFKEJ-UHFFFAOYSA-N 340.430 1.398 30 40 EDEB Cc1nsc(N2CCN(CCOc3ccc(C#N)cc3)CC2)n1 81576602 QNVJJNHDYACRIZ-UHFFFAOYSA-N 329.429 1.919 30 40 EDEB CC/N=C(/NCCn1cccc1)NCc1ccc(S(C)(=O)=O)cc1 195546157 OJTWFJCSAVPTHC-UHFFFAOYSA-N 348.472 1.647 30 40 EDEB Cc1ccc(N2C[C@@H](COCC(=O)N(C)C)OC(C)(C)C2)nc1C#N 583616749 NJCVMEZDTINJNO-AWEZNQCLSA-N 346.431 1.350 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCN(C(=O)Cc2ccc(OC)cc2)CC1 58305734 XPMVSGYPUGHOEH-OAHLLOKOSA-N 345.443 1.073 30 40 EDEB C/C(=N/N=C1\NC(=O)[C@H](CC(=O)O)S1)c1cccc([N+](=O)[O-])c1 6211362 LTKCTSWSRNDNLB-VNCYPQDWSA-N 336.329 1.381 30 40 EDEB CCCCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 306147307 WXUWOACRYZHYQL-JKJDWNRSSA-N 336.494 1.660 30 40 EDEB COc1ccc([C@H]2[C@@H](C)[C@@]3(N)NC(=O)[C@@](C#N)([C@@H]3C)C2(C#N)C#N)cc1 100099379 WACMRRYCGGTTAP-JJCJPPKHSA-N 349.394 1.393 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F 34944 NYBSRNIIRWYQCP-INIZCTEOSA-N 348.374 1.442 30 40 EDEB Cc1[nH]c(=O)nc(SCC(=O)N[C@@H](C)c2ccccc2)c1C#N 32776361 LQRBCOKRLMSSLE-JTQLQIEISA-N 328.397 1.920 30 40 EDEB O=[N+]([O-])c1ccc(O)c(/C=N\Nc2ccc(S(=O)(=O)O)cc2)c1 4743954 ZDKCFRVWYIVUNG-ZSOIEALJSA-N 337.313 1.993 30 40 EDEB N#Cc1c(CCCNC(=O)[C@H]2CCCO2)nn(-c2ccccc2)c1N 43835278 AZSGWUBWRMXECW-MRXNPFEDSA-N 339.399 1.554 30 40 EDEB C#CCN1CCC(N[C@@H]2CN(Cc3ccccc3)CC[C@@H]2CO)CC1 95422936 LTTYGLMKHHQGSQ-TZIWHRDSSA-N 341.499 1.557 30 40 EDEB CCC[C@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(N)NC2=O 100553642 ULEFGRQKGOPQAF-MRHSLFKSSA-N 333.395 1.919 30 40 EDEB C[C@H]1C[C@H](OC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)C(=O)O1 62470436 UDNCORODPYMRBZ-ZANVPECISA-N 326.312 1.187 30 40 EDEB N#Cc1cccnc1N1CCN(C(=O)Nc2ccncc2F)CC1 97135819 NGEIUXZPBBZVAB-UHFFFAOYSA-N 326.335 1.841 30 40 EDEB Cc1noc([C@H]2CCCN(C(=O)CN(C)c3ccc(C#N)cn3)C2)n1 65522926 GTNOLVVLXRZDSG-AWEZNQCLSA-N 340.387 1.487 30 40 EDEB C=CCN1/C(=N/C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 6719786 ZXJKBXVHMJVDOY-CRQJOFGKSA-N 336.438 1.583 30 40 EDEB C[C@@H]1CN(c2nccnc2C#N)CCN1Cc1nccn1C(F)F 176374601 SZVCKMMJRMRWAI-LLVKDONJSA-N 333.346 1.651 30 40 EDEB Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N1CCN([C@@H](C#N)C(C)C)CC1 73232249 GVFUGPLKAPLUKQ-DYVFJYSZSA-N 331.464 1.898 30 40 EDEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@H](C)COC 217439310 OVBCRBUSXKCAQI-SNVBAGLBSA-N 328.390 1.296 30 40 EDEB CN(C)C(=O)N1CCO[C@]2(CCCN(c3cccc(C#N)c3)C2)C1 96074745 ANFGSJDCZPPKFC-SFHVURJKSA-N 328.416 1.911 30 40 EDEB Cn1cc(O[C@@H]2CN(Cc3ccc(Cl)cc3C#N)C[C@H]2O)cn1 599506670 IJGGVVINZXVHCB-HZPDHXFCSA-N 332.791 1.569 30 40 EDEB CC(C)(C)C(=O)N1CCC[C@@H](C(=O)[C@@H](C#N)C(=O)N2CCCC2)C1 100827981 UHYSDXLRYQKICY-ZIAGYGMSSA-N 333.432 1.602 30 40 EDEB N#Cc1ccccc1Cn1nc2n(c1=O)C(=O)N(c1ccccc1)C2 1547201041 RFVGSPFRKIOLNU-UHFFFAOYSA-N 331.335 1.953 30 40 EDEB CCC/C(=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O)N1CCOCC1 3182586 AJXFPTAEBYSAHX-ZQHYZAEZSA-N 337.416 1.730 30 40 EDEB C=C(Br)CNC(=O)N1CCC2(CC1)[C@@H](OCC)C[C@H]2O 162483394 IKGKZAGOAPKEIL-NEPJUHHUSA-N 347.253 1.857 30 40 EDEB C/C(=N\NC(=S)NC[C@H]1CCCO1)c1ccc(-n2cncn2)cc1 8446235 QUTUGPRNNPSUGY-RVZJCZPVSA-N 344.444 1.634 30 40 EDEB C=CCN1C(=O)CCC12CCC(NC(=O)c1cccc(=O)n1C)CC2 2055819308 SXWMCLKBTKOSDO-UHFFFAOYSA-N 343.427 1.605 30 40 EDEB CN(C)[C@@H](CNC(=O)C(=O)Nc1ccccc1C#N)c1cccs1 23106574 GBMRXBSMYAYNNJ-AWEZNQCLSA-N 342.424 1.977 30 40 EDEB COc1cc(/C=N/Nc2nc(C)cc(C)n2)ccc1OCC(N)=O 4872096 YCHZBMMCEXRIAW-QGMBQPNBSA-N 329.360 1.412 30 40 EDEB N#Cc1ccccc1S(=O)(=O)NC1CCN(c2nccs2)CC1 96099857 YYEWHZCRCPMMEL-UHFFFAOYSA-N 348.453 1.962 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1ccnc1 52817806 JWCXJTZWGSCTNG-UHFFFAOYSA-N 327.388 1.199 30 40 EDEB N#Cc1ccc(CN2CCN(CC(=O)N3CCCCC3)CC2)c(F)c1 22849459 KMGPYPHKXQIATB-UHFFFAOYSA-N 344.434 1.827 30 40 EDEB COC(=O)CCCNC(=O)N1CCCN(c2ccccc2C#N)CC1 43162260 QWRDJJHTSFGSAU-UHFFFAOYSA-N 344.415 1.733 30 40 EDEB Cc1csc(=O)n1CC(=O)OCC(=O)Nc1sccc1C#N 7986463 QYLYREJSSVQOMW-UHFFFAOYSA-N 337.382 1.333 30 40 EDEB CC(C)C(=O)N[C@@H]1CCCN(C(=O)C(=O)Nc2cccc(C#N)c2)C1 65623347 BZMMEKBWSQHLPB-OAHLLOKOSA-N 342.399 1.260 30 40 EDEB C=CCNc1nc(C(=O)O[C@H](C)c2nc(N)nc(N(C)C)n2)cs1 14242654 TXTHSNMMTKQNNK-MRVPVSSYSA-N 349.420 1.492 30 40 EDEB N#C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1nc2ccccc2[nH]1 4813379 BKAMCZKWTOQLTO-KGENOOAVSA-N 340.368 1.550 30 40 EDEB CN1CCC[C@@H](CNC(=O)c2ccnc(C#N)c2)[C@@H]1c1cncn1C 583619575 VFOVPNSWUUZGQT-WMLDXEAASA-N 338.415 1.500 30 40 EDEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(C(C)C)C1 5060677 MDHVPMVDWIFFGB-CYBMUJFWSA-N 329.400 1.798 30 40 EDEB N#Cc1ccnc(N2CCN(c3ccc(-n4cccn4)nn3)CC2)c1 1888870040 AZLMRJHBPKXVLR-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB Cn1cccc1[C@@H](O)CCNC(=O)C(=O)Nc1ccccc1C#N 217946433 RHPYLEGEFXBWSU-HNNXBMFYSA-N 326.356 1.075 30 40 EDEB Cc1sc(NC(=O)CSc2nc(N)cc(N)n2)c(C#N)c1C 4126463 NAZMQEVBLHJZJN-UHFFFAOYSA-N 334.430 1.922 30 40 EDEB OC[C@@H](O)[C@@H](O)C(/C=N\Nc1ccccc1)=N\Nc1ccccc1 104102308 IKUNLGFTFBMATL-LEYXQJBTSA-N 328.372 1.267 30 40 EDEB C[C@@H](C(=O)N1CCCC1)N1CCN(c2ccc(C#N)cc2F)CC1 58323035 PTPIJGADOILLKK-AWEZNQCLSA-N 330.407 1.830 30 40 EDEB N#CCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 2618278 PPFYOWSJMLNKQY-UHFFFAOYSA-N 328.777 1.805 30 40 EDEB CS(=O)(=O)c1nc(C(=O)[C@@H](C#N)c2ccccn2)c2ccccn12 65650451 TVLOZWKANPWNFU-NSHDSACASA-N 340.364 1.623 30 40 EDEB Cn1cc([C@H]2CCCN2C[C@H](O)COc2ccc(C#N)cc2)cn1 71797282 NKFDCSSWAGZTLE-FUHWJXTLSA-N 326.400 1.869 30 40 EDEB C[C@@H](O)CC(C)(C)CNS(=O)(=O)c1c(F)cc(C#N)cc1F 96492619 QKQQQBUOEJNYSR-SECBINFHSA-N 332.372 1.912 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@H]2CCN(C)[C@@H](C)C2)CC1 91589277 MOWNVHRLPOTDLH-BZSNNMDCSA-N 349.523 1.093 30 40 EDEB C[C@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)N1CCCCC1 69508502 NJWRJOGCISBFOX-NSHDSACASA-N 339.392 1.377 30 40 EDEB C=CCN1CCC(NC(=O)N[C@@H]2CCN(c3ccccc3)C2=O)CC1 69949165 FSXVTEAZFNFZGC-QGZVFWFLSA-N 342.443 1.742 30 40 EDEB C[C@H](C#N)CN(C)S(=O)(=O)NC[C@@H]1CCCO[C@@H]1C(C)(C)C 225708593 YRTKLOXZNRTITG-RDBSUJKOSA-N 331.482 1.754 30 40 EDEB CN/C(=N\C[C@H]1CCN(c2cc(OC)cc(OC)c2)C1)NC1CC1 89099239 HICFTNAZEVWJDT-CYBMUJFWSA-N 332.448 1.858 30 40 EDEB C[C@@H]1[C@@H](C)[S@@](=O)CCN1S(=O)(=O)c1cccc(F)c1C#N 195530972 BBODFNKQTFOSCM-ZLMDCXFVSA-N 330.406 1.227 30 40 EDEB C[C@H]1CN([C@@H](C/N=C(/N)N2CCOCC2)c2cccs2)CCO1 252479554 BHLRNYRLDRAJMP-KBPBESRZSA-N 338.477 1.157 30 40 EDEB CC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1ccc(O)c(O)c1 100254970 DUNDRVISRGJAFI-CHWSQXEVSA-N 332.316 1.605 30 40 EDEB N#Cc1cc(C#N)c(N2CCN(c3cccc(Cl)n3)CC2)nc1N 20246975 LUXHROLGPZZXIX-UHFFFAOYSA-N 339.790 1.782 30 40 EDEB aggregator C#CCOc1c(Cl)cc([C@H]2CC(=O)Nc3ncnn32)cc1OC 6627797 GECSIJAIKJXRCZ-LLVKDONJSA-N 332.747 1.884 30 40 EDEB C#Cc1cccc(NC(=O)CNC(=O)CCNC(=O)C(C)(C)C)c1 58279523 NNZLTKXBOHULIM-UHFFFAOYSA-N 329.400 1.275 30 40 EDEB C=CCN(CC=C)S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 65587759 FLOCOEAXCKRKKU-UHFFFAOYSA-N 340.357 1.729 30 40 EDEB N#C[C@H](NC(=O)[C@@H]1CC(=O)N(C2CC2)C1)c1cnn(-c2ccccc2)c1 68399026 KTILRVSIMXUSAJ-DYVFJYSZSA-N 349.394 1.564 30 40 EDEB N#Cc1ccc(OC[C@@H](O)CN2CCC(Cn3cccn3)CC2)cc1 69413742 GEVJPFOKOPTCKN-SFHVURJKSA-N 340.427 1.907 30 40 EDEB N#Cc1cc(N2CCC(N3CCC[C@H]3C(N)=O)CC2)ccc1[N+](=O)[O-] 97145263 WJXQNDPQYLPPCS-INIZCTEOSA-N 343.387 1.385 30 40 EDEB N#Cc1cc(NCc2ccc(CN3CCS(=O)CC3)cc2)ncn1 521398569 QHRHZZQOUCRPMU-UHFFFAOYSA-N 341.440 1.525 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1 36329731 FOZAGFRMRAOFCE-OAHLLOKOSA-N 335.429 1.044 30 40 EDEB N#Cc1ccc(OC[C@@H]2CN(c3ncccn3)Cc3cncn3C2)nc1 96208026 SKRMBOVDHUTUMP-OAHLLOKOSA-N 347.382 1.655 30 40 EDEB C[C@H](O)CCc1cn([C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)nn1 603238432 LTRCIQHNGRCSNF-SUMWQHHRSA-N 339.399 1.831 30 40 EDEB CN1CCCN(C(=O)CCCC(=O)Nc2ccccc2C#N)CC1 95442125 UXHYYVKLTZAAOC-UHFFFAOYSA-N 328.416 1.831 30 40 EDEB NS(=O)(=O)c1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 313017 WVFKMLOFPNCHKK-FRKPEAEDSA-N 349.324 1.722 30 40 EDEB COc1cc(/C=N/N=C(N)N)ccc1OC(=O)c1cccc(C)c1 4599603 CRSRIUHWGYUROA-KEBDBYFISA-N 326.356 1.830 30 40 EDEB COc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c(OC)c1 100168617 BILQSVHAMRILFW-VNQPRFMTSA-N 342.355 1.138 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)CN(C)Cc1ccc2c(c1)OCCO2 42979309 GLOIWHIVBLHWSL-SFHVURJKSA-N 331.416 1.944 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C[C@@H](O)[C@H]2CCCO2)CC1 79076618 OXDVMTSAUGJMRX-IAGOWNOFSA-N 346.387 1.128 30 40 EDEB CC1(C)[C@H]2C[C@@H](OS(C)(=O)=O)[C@]1(C)C[C@@H]2OS(C)(=O)=O 100746640 MNGOQUWYJVFNKE-GUDRVLHUSA-N 326.436 1.132 30 40 EDEB CS(=O)(=O)NCC[C@@H]1CCCCN1C(=O)c1ccc(C#N)cc1 48301115 VOSIAIKYTSNWRP-HNNXBMFYSA-N 335.429 1.492 30 40 EDEB CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 100623033 ULDAPNVYSDTSFM-UTSKFRMZSA-N 334.453 1.334 30 40 EDEB C#CCN1CCCC[C@@H]1C(=O)NCc1nc(-c2cccs2)n[nH]1 66429205 IJJDIIQVRVZIQP-GFCCVEGCSA-N 329.429 1.637 30 40 EDEB N#CCCN(CCC#N)C(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 4815910 KISJXPQHNJTOQP-CYBMUJFWSA-N 328.347 1.835 30 40 EDEB CC/N=C(/NCC)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O 71788044 MJHLGXKXOPOSNH-LBPRGKRZSA-N 344.456 1.710 30 40 EDEB N#Cc1cccc(CN2CC[C@@H]3O[C@H](C(=O)N4CCOCC4)C[C@@H]32)c1 96186573 DUBXXFJPGYSRSP-BZSNNMDCSA-N 341.411 1.149 30 40 EDEB C[C@H]1CN([C@H](C)CNS(=O)(=O)c2cccc(C#N)c2)C[C@@H](C)O1 26841026 XRIKVIQNYUTSTQ-MCIONIFRSA-N 337.445 1.334 30 40 EDEB C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1c(O)cc(C)oc1=O 17176558 GEMMRLPMIPRTSU-WJDWOHSUSA-N 336.369 1.665 30 40 EDEB COC(=O)C1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 169747337 UEKXCFIPAGCLQJ-UHFFFAOYSA-N 347.224 1.165 30 40 EDEB N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccsc2/C(=N/O)[C@@H]1O 104315567 WPZDPSRIOXTUPX-XHDJLHPDSA-N 331.397 1.028 30 40 EDEB COCCN1C[C@@H](C(=O)[C@H](C#N)C(=O)c2cc(C)cc(C)c2)CC1=O 102765806 ASHAOKIDOCNYHX-JKSUJKDBSA-N 342.395 1.690 30 40 EDEB Cc1nc(C#N)c(N2CCN(C(=O)CN(C)Cc3ccco3)CC2)o1 29699807 GNMJJDRVJNMBGC-UHFFFAOYSA-N 343.387 1.228 30 40 EDEB C=C(Br)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O 48834462 USBBCYBJFGXVEY-UHFFFAOYSA-N 325.084 1.875 30 40 EDEB N#Cc1cccc(S(=O)(=O)NCCc2ccc3c(c2)OCO3)c1 39979704 QZGWUUAHVVYGDS-UHFFFAOYSA-N 330.365 1.808 30 40 EDEB C[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(N)=O)cc1 5507122 BQOBMPHWOZJQON-LLVKDONJSA-N 337.335 1.841 30 40 EDEB NS(=O)(=O)c1ccc(N/N=C/c2ccc3c(c2)OCCO3)cc1 6889132 LPOMLIQBJQALHG-LICLKQGHSA-N 333.369 1.551 30 40 EDEB COC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1 4997884 YBMMISRVFAXCAH-UHFFFAOYSA-N 339.351 1.762 30 40 EDEB C[C@@H](CNC(=O)NCc1cc(C#N)ccc1F)N1CCOC[C@@H]1C 96440575 DVQQAXOMZBDCRG-STQMWFEESA-N 334.395 1.606 30 40 EDEB COc1ccc([C@H]2[C@H](C/N=C(/N)N3CCOCC3)CCCN2C)cc1 97227328 MFKJIBBTHLQIOJ-WMZOPIPTSA-N 346.475 1.725 30 40 EDEB Cc1cc(C#N)ccc1S(=O)(=O)NCC[S@](=O)c1ccccc1 77391144 DZWWVBQDQXUSJQ-JOCHJYFZSA-N 348.449 1.953 30 40 EDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)OC)nnc12 5277589 SLSIBRJYENBEON-UHFFFAOYSA-N 330.369 1.495 30 40 EDEB CCOC(=O)C(=N\Nc1cc(C)cc(C)c1)/C(C)=N\NC(N)=S 104125033 MZLHVIYYASRXEN-VZVBKRDQSA-N 335.433 1.844 30 40 EDEB C=CCNC(=O)COc1cn(-c2ccccc2)nc1C(=O)NCC=C 95447683 YNOCYZDDPAIGDC-UHFFFAOYSA-N 340.383 1.469 30 40 EDEB N#Cc1cccnc1NC[C@@H]1CCN(Cc2ccc(C(N)=O)cc2)C1 65475320 MKHAAEBCJSXHIZ-HNNXBMFYSA-N 335.411 1.986 30 40 EDEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCN(c2nccs2)CC1 65621246 NQGHWTDYFFTTOU-CQSZACIVSA-N 347.488 1.996 30 40 EDEB CCn1c(=O)c2ccccc2n(CC(=O)Oc2ccc(C#N)cc2)c1=O 15190585 YMDOPBKSECNRKB-UHFFFAOYSA-N 349.346 1.660 30 40 EDEB C#CCN1CCN(C(=O)N[C@@H]2CCC[C@@H](C(=O)NC(C)C)C2)CC1 89899454 ZFOHAYXMLJPCNE-HZPDHXFCSA-N 334.464 1.030 30 40 EDEB C=CCNS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 224690728 ILGLFPHNEHLOKE-UHFFFAOYSA-N 338.414 1.563 30 40 EDEB C#CCN1CCCC[C@H]1C(=O)NCc1ccnc(N2CCCC2)c1 56368829 YMFWIEZGDPBYEI-KRWDZBQOSA-N 326.444 1.786 30 40 EDEB C/C(=N/N=C1\NC(=O)[C@@H](CC(=O)O)S1)c1ccc2c(c1)OCO2 6185343 CHTKPFXGYPBQOX-CRZGJZTJSA-N 335.341 1.202 30 40 EDEB CS(=O)(=O)N/N=C/c1cc(Cl)cc(Br)c1O 136770 QRPKCPWTBCYONY-NYYWCZLTSA-N 327.587 1.691 30 40 EDEB C[C@H]1CCCN([C@H](C)CNC(=O)NCCCc2n[nH]c(N)c2C#N)C1 106567310 WYLWONBGJNDECA-QWHCGFSZSA-N 347.467 1.216 30 40 EDEB COC(=O)[C@@]1(CC(=O)c2ccc(C)cc2)N=C(S)NC(=O)[C@@H]1C#N 6487099 XUQJUIISTGBKCL-ZBEGNZNMSA-N 345.380 1.035 30 40 EDEB CCCc1nnc(/N=C(\O)CN(C)[C@H]2CCS(=O)(=O)C2)s1 44910039 IVAHAHDVSRCAOJ-VIFPVBQESA-N 332.451 1.198 30 40 EDEB COc1ccc(NC(=O)c2nnc(Cn3cnc(C#N)n3)s2)cc1 28189862 RYHRXRLCEYAFEW-UHFFFAOYSA-N 341.356 1.310 30 40 EDEB Cc1ccccc1N1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@H]21 101312079 IAVVNUNBOWENTN-BREGNPSQSA-N 349.437 1.510 30 40 EDEB N#Cc1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 3238948 MWOAATBRHZEJCU-UHFFFAOYSA-N 341.348 1.341 30 40 EDEB COc1ccc([C@@H]2C[C@]3(O)NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 102686730 UOJQEHSZVBJXEH-TWLYDYHNSA-N 336.351 1.181 30 40 EDEB C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCN(c2cc(C#N)ccn2)CC1 29447224 YJIPYZZAOOJCRJ-HZPDHXFCSA-N 341.459 1.865 30 40 EDEB CN(Cc1nc(-c2cccnc2)no1)c1ncc([N+](=O)[O-])cc1C#N 95410673 BXBGBOACTULARJ-UHFFFAOYSA-N 337.299 1.943 30 40 EDEB CC[C@H](CO)NC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 4074103 HJEYFUGZUBXHKS-XBZJWKGHSA-N 337.460 1.874 30 40 EDEB biogenic C=CCn1c(NCCCn2ccnc2)nc2c(C)nn(C)c2c1=O 32502072 OVCRCHUUVFBOAQ-UHFFFAOYSA-N 327.392 1.323 30 40 EDEB C[C@@]1(c2cccc(NC(=O)c3ccc(C#N)cc3)c2)NC(=O)NC1=O 47167220 NZTUIHSHPPRFEI-SFHVURJKSA-N 334.335 1.865 30 40 EDEB CCOC(=O)[C@H](C#N)C=Nc1ccc([N+](=O)[O-])cc1C(=O)N(C)C 328578057 RJFSNHZJCZUORQ-SNVBAGLBSA-N 332.316 1.702 30 40 EDEB N#Cc1cccc(N[C@H]2CO[C@@]3(CCN(C(=O)c4c[nH]cn4)C3)C2)c1 96218931 DXTMODCAKWJYNM-QAPCUYQASA-N 337.383 1.767 30 40 EDEB CCN(CC)C(=O)N1CCN(C(=O)COc2cccc(C#N)c2)CC1 52727463 ATLQKMVTDHMXPL-UHFFFAOYSA-N 344.415 1.543 30 40 EDEB COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCOCC1 24633301 VFSNLQQSMSCKKV-UHFFFAOYSA-N 334.420 1.284 30 40 EDEB CCOC(=O)[C@H](CC)c1cc2n(c(=O)c1C#N)CCC21OCCO1 1620309 GTFGMFHOVANJCE-LLVKDONJSA-N 332.356 1.380 30 40 EDEB Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4nccs4)c3nc12 2202593 DULBTBILWNLUJS-UHFFFAOYSA-N 335.348 1.635 30 40 EDEB C=CCNC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 17115940 PKLYZSPQQANJRG-UHFFFAOYSA-N 327.381 1.028 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCN(C(=O)c2ccc(F)cc2F)CC1 69535770 SIPDQVPQHNDEOL-GFCCVEGCSA-N 337.370 1.413 30 40 EDEB Cn1cc(C#N)cc1C(=O)N1CCOC[C@H]1CC(=O)c1ccco1 95418249 LVPMZKCPIJUWOX-CYBMUJFWSA-N 327.340 1.604 30 40 EDEB COc1cc(C#N)ccc1S(=O)(=O)NC[C@H](C(=O)O)C(C)C 548588050 GOGFSLIUQPBMPK-NSHDSACASA-N 326.374 1.202 30 40 EDEB C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C1=O 409041927 LBHJKRKDJORRGJ-MDWZMJQESA-N 347.348 1.828 30 40 EDEB Cc1ccc(S(N)(=O)=O)cc1C(=O)NCC#Cc1ccccc1 32899037 AAKSLIHIRUMAMN-UHFFFAOYSA-N 328.393 1.424 30 40 EDEB C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(Cc1cncn1C)C2 96229618 YIWFPTYJQYEZKJ-SFHVURJKSA-N 331.464 1.103 30 40 EDEB CN(CC#N)S(=O)(=O)c1cc(F)c(Br)cc1F 95940207 LZBYUWOUWYTKLQ-UHFFFAOYSA-N 325.134 1.871 30 40 EDEB CC1=C(NN=C(C(=O)C#N)C(=O)C#N)C(=O)[C@H](c2ccccc2)[C@H]1C 1554503542 NYFZFNQDWAGBJZ-BONVTDFDSA-N 334.335 1.394 30 40 EDEB COC(=O)/C(CCC(=O)O)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16189546 GSUKTQKYWZCBRR-NTEUORMPSA-N 340.248 1.309 30 40 EDEB CNC(=S)N(C)CCc1cc2c(c(OC)c1/C=N/O)OCO2 100755147 JFPYRAXHURYBKX-FRKPEAEDSA-N 325.390 1.211 30 40 EDEB biogenic Cc1ccc(-c2cc(Cn3c(=O)c(C#N)c4n(c3=O)CCC4)on2)cc1 32327497 LLKTZPGOPHRKCJ-UHFFFAOYSA-N 348.362 1.840 30 40 EDEB COc1ccc([C@H]2C[C@]3(O)NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 100811414 UOJQEHSZVBJXEH-PZLGEANOSA-N 336.351 1.181 30 40 EDEB C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 101224010 IXORZMNAPKEEDV-PWGRHSIZSA-N 346.379 1.027 30 40 EDEB COc1ccc(OCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 7788268 GEHGYGDWQAINMA-KRWDZBQOSA-N 334.372 1.672 30 40 EDEB N#Cc1ccsc1NC(=O)CN1CCn2c(nnc2C2CC2)C1 84618150 PFWYPICTIVRZGX-UHFFFAOYSA-N 328.401 1.543 30 40 EDEB COCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)Nc2cccc(C#N)c2)C1 69489884 YPDMXHGWGHVTGO-UKRRQHHQSA-N 344.415 1.953 30 40 EDEB N#Cc1ccccc1NC(=O)CN1CCN(CC(F)(F)F)CC1 95469870 NRJOXJUJRMLMSA-UHFFFAOYSA-N 326.322 1.677 30 40 EDEB C=CCNS(=O)(=O)c1ccc(NCCCOC)c(C(=O)O)c1 217568545 BSXWEEZCLIZYBE-UHFFFAOYSA-N 328.390 1.298 30 40 EDEB CC(=O)/C(=C\N(C)C)c1nnnn1-c1ccc(Br)cc1 31910890 LTJFMDOCTWMNLK-XYOKQWHBSA-N 336.193 1.916 30 40 EDEB CN1CCO[C@H](/C(O)=N/c2nc(-c3ccc4c(c3)CCC4)n[nH]2)C1 85524232 IPMIIMGMZRHYHU-AWEZNQCLSA-N 327.388 1.879 30 40 EDEB N#Cc1ccc(C(=O)NC[C@H]2COCc3nc4cccnc4n32)cc1 96112547 MSPNRAGGCZDAGL-AWEZNQCLSA-N 333.351 1.804 30 40 EDEB biogenic,in-vitro C[C@H]1CN(C2CCOCC2)CCN1/C(O)=N/CCc1ccn(C)n1 330248442 ZIXNGLDSYFUNBG-AWEZNQCLSA-N 335.452 1.062 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCOC[C@@H]2[C@@H]2CCC[C@@H]2O)c1 583616366 IZBZWTOIGYJZGA-XHSDSOJGSA-N 336.413 1.109 30 40 EDEB C#Cc1cccc(NC(=O)N2CCC(C(=O)N3CCOCC3)CC2)c1 69493629 WGIGWBTVWVMFCK-UHFFFAOYSA-N 341.411 1.771 30 40 EDEB N#C[C@H]1COCCN1C(=O)CCCc1nc(-c2cccs2)no1 76042144 ZGDATMSBSDCIDH-NSHDSACASA-N 332.385 1.872 30 40 EDEB Cn1ncc2c(N3C[C@@H]4CN(c5ccc(C#N)cn5)C[C@@H]4C3)ncnc21 1889149011 VWGBYKRSKGEDDK-OKILXGFUSA-N 346.398 1.203 30 40 EDEB Cc1nc2ccc(N3CCN(c4ncccc4C#N)CC3)nn2c1C 2087000733 OPLKQCDIFTVFKW-UHFFFAOYSA-N 333.399 1.939 30 40 EDEB C=C(C)Cn1c(=O)c2c(nc3n(CCC)c(C)c(C)n23)n(C)c1=O 4314423 ZXDIHSHQODIECA-UHFFFAOYSA-N 329.404 1.752 30 40 EDEB COc1ccc(CN[C@H]2CCN(S(C)(=O)=O)C[C@@H]2C)cc1C#N 72300605 AUYHYCSNSNZCFE-WFASDCNBSA-N 337.445 1.326 30 40 EDEB N#Cc1cccnc1NCCNC(=O)c1ccnc(-n2ccnc2)c1 58275803 SBWWKDJWXXFRAU-UHFFFAOYSA-N 333.355 1.376 30 40 EDEB C[C@@H](CCN(C)C)NC(=O)N1CCN(c2ncccc2C#N)CC1 65473285 YNHZGGIJBXJFJX-AWEZNQCLSA-N 330.436 1.125 30 40 EDEB Cc1csc([C@@H]2CN(CC(=O)N[C@@](C)(C#N)C3CC3)CCO2)n1 65458726 DVELALMPRXYNDG-BBRMVZONSA-N 334.445 1.633 30 40 EDEB Cn1c(=O)c2c(nc(N/N=C/c3ccccc3Cl)n2C)n(C)c1=O 4812407 TUIDEBOPTMWLGD-CAOOACKPSA-N 346.778 1.070 30 40 EDEB C[C@@H]1CN(C2CCN(C(=O)COc3ccc(C#N)cc3)CC2)CCO1 71821654 DZWHLTOECCTPRB-OAHLLOKOSA-N 343.427 1.649 30 40 EDEB C=CCNC(=O)[C@@H](C)OC(=O)CN1CCN(Cc2ccccc2)CC1 71921292 MMCSLLBCZXSQEM-MRXNPFEDSA-N 345.443 1.038 30 40 EDEB Cc1oc(NC(=O)CN2CCO[C@H](Cn3cccn3)C2)c(C#N)c1C 69387078 AIZKNRRKSIZZAE-AWEZNQCLSA-N 343.387 1.304 30 40 EDEB COc1ccccc1[C@H](CNC(=O)c1cc(C#N)cn1C)N(C)C 75107230 MYZDFDDLIMKFQG-INIZCTEOSA-N 326.400 1.938 30 40 EDEB C[C@H](C/N=C(/O)N1CCC[C@@H](c2ncc[nH]2)C1)CN1CCOCC1 329467170 VZONUFLJLCUVIS-HUUCEWRRSA-N 335.452 1.471 30 40 EDEB C#CCOc1ccc(Br)cc1[C@@H]1CC(=O)N=C2N=CNN21 409376387 AJQZFYZZMIMXIX-NSHDSACASA-N 347.172 1.637 30 40 EDEB Cn1[nH]c(C2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)nc1=N 585092602 GKICGBPTEOLIQD-UHFFFAOYSA-N 327.348 1.392 30 40 EDEB N#CC1(C(=O)Nc2ccc(CC(=O)NCC(=O)O)cc2)CCCC1 262123533 PSUYKBZLQHNPRO-UHFFFAOYSA-N 329.356 1.452 30 40 EDEB C=CCN/C(=N/Cc1ccccc1)NCCCN1CCC(O)CC1 75127756 MTEJAISAUQMENB-UHFFFAOYSA-N 330.476 1.755 30 40 EDEB N#Cc1ccc(N2C[C@H]3CN(C(=O)c4ccncc4F)C[C@@H]3C2)nc1 1889122669 GJCJXFDYXGSEIR-KBPBESRZSA-N 337.358 1.696 30 40 EDEB CCn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 3903364 QPDUCSIZUNEKTJ-VXLYETTFSA-N 326.360 1.279 30 40 EDEB biogenic Cc1ccc(S(=O)(=O)Nn2c3c(cc(C#N)c2=O)CCCC3)cc1 1652320 IEGPLLMVMZNFTI-UHFFFAOYSA-N 343.408 1.840 30 40 EDEB Cc1nc2c(c(C)c1CC(=O)NCc1cccc(C#N)c1)c(=O)[nH]n2C 69585398 JVDMMDZZLBTQHS-UHFFFAOYSA-N 349.394 1.609 30 40 EDEB CCc1nn(Cc2nc3ccccc3c(=O)[nH]2)c(=O)c(C#N)c1CC 71893995 FHNXHQAKGKGFJZ-UHFFFAOYSA-N 335.367 1.525 30 40 EDEB COCCn1c(C#N)cc(N)c1N1CCN(Cc2ccccc2)CC1 225872276 WNIZPLKWIWWVHK-UHFFFAOYSA-N 339.443 1.911 30 40 EDEB CN(C)C(=O)N[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2CCCO[C@H]12 96186843 PINBCEUIFJAZSK-GVDBMIGSSA-N 328.416 1.561 30 40 EDEB N#Cc1cccc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCOCC4)C[C@@H]32)c1 96183640 DUBXXFJPGYSRSP-OKZBNKHCSA-N 341.411 1.149 30 40 EDEB C[C@@H](C(=O)N1CCc2c(sc(N)c2C#N)C1)N1CCSCC1 95449052 WFGHUUWPVKJTJW-JTQLQIEISA-N 336.486 1.524 30 40 EDEB C#CCOc1ccc(C(=O)N2CC[C@H](C(=O)Nc3cn[nH]c3)C2)cc1 585087733 LXPINRJPKHPAKF-AWEZNQCLSA-N 338.367 1.523 30 40 EDEB N#Cc1c(F)cccc1N1CCN(CCCN2CCOC2=O)CC1 48303166 SVCLRWZDGMTVBR-UHFFFAOYSA-N 332.379 1.662 30 40 EDEB Cc1cnc(C(=O)OCC(=O)N(C)C2(C#N)CCC(C)CC2)cn1 14199791 QCTASAFCAQUKBD-UHFFFAOYSA-N 330.388 1.873 30 40 EDEB C[C@H](C#N)CN(C)[C@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1 106574182 AWAUGJVXXJQDQV-HUUCEWRRSA-N 332.423 1.954 30 40 EDEB C[C@H]1C[C@@H]1CNC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 47097909 JOAAVJRCVSUFLC-WCQYABFASA-N 329.404 1.911 30 40 EDEB N#Cc1ccsc1NC(=O)COC(=O)[C@@H]1COc2ccccc2O1 3323836 MZDOJJAQQHFKPY-ZDUSSCGKSA-N 344.348 1.941 30 40 EDEB C[C@@H](C(N)=O)N1CCN(c2ccc(Br)cc2C#N)CC1 96008503 FEQCQSYTAUFEFO-JTQLQIEISA-N 337.221 1.317 30 40 EDEB C=CCN1C(=O)c2ccc(C(=O)N3CCCC[C@@H]3C(=O)O)cc2C1=O 9537219 CAYLCPWWYXCPLY-CQSZACIVSA-N 342.351 1.548 30 40 EDEB C[C@H](CS(C)(=O)=O)N(C(=O)/C=C/c1cccc(C#N)c1)C1CC1 72282025 CYZZHHPPPNZXDI-YSKGHYERSA-N 332.425 1.996 30 40 EDEB C/N=C(\NCc1ccc(N(C)C)cc1)N1CCC(C(=O)OC)CC1 73626787 SNFKGZGILITUPN-UHFFFAOYSA-N 332.448 1.713 30 40 EDEB COCCn1c(C)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C 409409035 SRBYLZHKGWZQKL-NXNVCVFFSA-N 341.411 1.892 30 40 EDEB N#Cc1nccnc1O[C@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1 225804457 SISLFRSDTONCSS-LBPRGKRZSA-N 348.359 1.329 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 95915217 ACKGGHPNEUVLQI-XUMKSBJFSA-N 346.380 1.586 30 40 EDEB N#Cc1cc(N2CCN(c3cc(-n4cccn4)ncn3)CC2)ccn1 2086889279 AYUXVJQHTDRZIJ-UHFFFAOYSA-N 332.371 1.256 30 40 EDEB CC(C)n1ncc2c1NC(=O)[C@@H]([N+](=O)[O-])[C@H]2c1ccc(C(=O)O)cc1 100255192 CIRHSIDKYAJGMZ-STQMWFEESA-N 344.327 1.892 30 40 EDEB CC/C(=N\c1ccc(NC(C)=O)cc1)c1c(O)n(C)c(=O)n(C)c1=O 101498030 WEJBNBRRSVDJPH-CPNJWEJPSA-N 344.371 1.279 30 40 EDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(CC(C)C)CC(C)C)c1 25963014 OQDDZAOWHDZTQY-UHFFFAOYSA-N 347.415 1.647 30 40 EDEB N#Cc1cn(Cc2nnnn2-c2ccccc2)c2ccccc2c1=O 57740990 QYQZVOHMYXFCNQ-UHFFFAOYSA-N 328.335 1.897 30 40 EDEB CN(CC1CC1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 58282803 QEAKHKUTGDVKQV-SFHVURJKSA-N 340.383 1.194 30 40 EDEB CC(C)(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 10452569 RVMBCVHACPJEPP-UHFFFAOYSA-N 349.456 1.827 30 40 EDEB C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1C 56140085 ZQEWLFUAIYYIDY-CQSZACIVSA-N 343.470 1.667 30 40 EDEB COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccncc3)C2=O)c1 408528142 SAPLPVVQLFELCI-CQSZACIVSA-N 338.323 1.692 30 40 EDEB C#CCC(C)(C)OC[C@@H](O)CN1CCN(c2ccccc2OC)CC1 28295233 JKAMAVYIKPAFNL-KRWDZBQOSA-N 346.471 1.997 30 40 EDEB C#Cc1cccc(N(C)CC(=O)Nc2c(C(=O)OCC)cnn2C)c1 67117296 QGQPYAYFKLHEPJ-UHFFFAOYSA-N 340.383 1.653 30 40 EDEB N#CCCn1cc(CN2CCS(=O)(=O)CC2)c(-c2ccccc2)n1 93047476 JIWRGCHVGLWSGS-UHFFFAOYSA-N 344.440 1.694 30 40 EDEB CN1CCN(C2CCN(CCOc3ccc(C#N)cc3)CC2)C1=O 75603988 JKKAVZSOYYPYKZ-UHFFFAOYSA-N 328.416 1.769 30 40 EDEB C[C@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@@H](C)O1 54563075 FBNWKULJNKNODL-OKILXGFUSA-N 328.416 1.805 30 40 EDEB COC(=O)C(=O)C1=CC=C(c2ccc(OC)cc2)S[C@H]1C(=O)OC 16216433 MBRIREMTYKEONH-OAHLLOKOSA-N 348.376 1.993 30 40 EDEB CCOC(=O)C/C(C)=N\NS(=O)(=O)c1ccc(NC(C)=O)cc1 17148070 QPJCGCMZKJKNAV-YBEGLDIGSA-N 341.389 1.252 30 40 EDEB N#Cc1ccnc(N2CCN(c3ccnc(N4CCCC4)n3)CC2)c1 1888843867 OKZPMTBOBIMHJD-UHFFFAOYSA-N 335.415 1.670 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@H](Cn3cncn3)C2)cc1 97048165 ZPDKDMXTXYGKNA-CQSZACIVSA-N 331.401 1.251 30 40 EDEB C/N=C(\NC)NCCC(=O)Nc1ccc(Br)cc1C 66246071 JBOVDALUZVFCSR-UHFFFAOYSA-N 327.226 1.881 30 40 EDEB CN(CCC#N)C(=O)CCN1CCC(CC(=O)N2CCCC2)CC1 89340308 UUPNHOMGWKTOAE-UHFFFAOYSA-N 334.464 1.473 30 40 EDEB CC/N=C(/NCc1cccc(OCCN2CCOCC2)c1)NC1CC1 75127824 ZNGDPVYDYDELEM-UHFFFAOYSA-N 346.475 1.615 30 40 EDEB CN1C(=O)C(=NNc2ccc(Br)cc2)C(=O)N(C)C1=O 4292793 ASTOUJIQCMLCON-UHFFFAOYSA-N 339.149 1.267 30 40 EDEB biogenic CCOC(=O)c1csc([C@H](C#N)C(=O)CN2CCCCCC2=O)n1 78442504 MKIJILKWMDVVPU-LLVKDONJSA-N 349.412 1.899 30 40 EDEB N#Cc1cc(N2CCC[C@](O)(CC(N)=O)C2)ccc1C(F)(F)F 591619955 VHZDNTDGMYMECZ-AWEZNQCLSA-N 327.306 1.784 30 40 EDEB C=CCc1cc(C(=O)N2CCN(C[C@H](C)O)CC2)cc(OC)c1OC 69819970 KEEGXPBTFREKGR-AWEZNQCLSA-N 348.443 1.571 30 40 EDEB CC(=O)NCCCC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1 204153217 FNUAEWSHFZRLDE-UHFFFAOYSA-N 347.224 1.236 30 40 EDEB N#Cc1c(Br)cccc1N1CCO[C@H](Cn2cncn2)C1 576321581 PVLBEBFWBMFUDA-NSHDSACASA-N 348.204 1.818 30 40 EDEB N#Cc1ccnc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 24442319 OLZWHRPSINRCNT-UHFFFAOYSA-N 328.397 1.464 30 40 EDEB Cc1ccc(/C(N)=N\OCc2ccc(S(=O)(=O)N(C)C)o2)cc1 54179592 VGFIPDCRWPPZEZ-UHFFFAOYSA-N 337.401 1.675 30 40 EDEB N#Cc1ccc(NC(=O)COCC(=O)NCc2cccs2)cc1 4700013 OJIYRQZMVVHPQP-UHFFFAOYSA-N 329.381 1.891 30 40 EDEB CN1C(=O)/C(=N\NC=C2C(=O)CC(C)(C)CC2=O)c2ccccc21 8236327 RYOBENOIQDVGKI-SILNSSARSA-N 325.368 1.799 30 40 EDEB N#CCC[C@H](C#N)CSc1nnc(N2CCOCC2)n1C1CC1 69517498 JPAVOWJBQCGOED-GFCCVEGCSA-N 332.433 1.985 30 40 EDEB CN(C)C[C@@H](O)Cn1cc(Nc2ccc(C#N)cc2[N+](=O)[O-])cn1 69776180 JCXDEOCIIJZRKS-CYBMUJFWSA-N 330.348 1.329 30 40 EDEB N#Cc1cccnc1NC[C@@H]1CCN(CC(=O)Nc2nccs2)C1 65496661 OWUBFKMFKOECBS-LBPRGKRZSA-N 342.428 1.782 30 40 EDEB CS[C@@H]1C(C(=O)C(C)C)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1 62716409 XZMNIOKWQYZRGA-QLJPJBMISA-N 341.429 1.693 30 40 EDEB C=CCn1nc(C)c(CCC(=O)NCCCN2CCOCC2)c1C 72243107 OXLCJRKLBKUXIA-UHFFFAOYSA-N 334.464 1.457 30 40 EDEB C=CCNC(=O)c1ccc(NC(=O)N2CC[C@](C)(C(=O)O)C2)cc1 263481382 KZRMVLAGYLTNSF-KRWDZBQOSA-N 331.372 1.931 30 40 EDEB CNS(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)ccc1OC 11373390 RTGNJWRYFNFJFE-UHFFFAOYSA-N 345.380 1.727 30 40 EDEB C=CCNC(=O)CNS(=O)(=O)c1ccc(Br)cc1 2144363 YJIXERLNVNFJJO-UHFFFAOYSA-N 333.207 1.030 30 40 EDEB CCN(C)C(=O)c1cnn2c1CN(C(=O)C1(C#N)CCCC1)CCC2 1565544036 BGURWWNTEYLMOF-UHFFFAOYSA-N 343.431 1.791 30 40 EDEB Cn1cnnc1[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1 40513462 UZYWVLOUSLOMRS-CYBMUJFWSA-N 331.401 1.255 30 40 EDEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1C[C@@H](C)O[C@H](C)C1 24959186 WBVGVVUUTSRAMZ-VXGBXAGGSA-N 341.415 1.786 30 40 EDEB N#Cc1cc([C@H]2C3=C(CCC3=O)NC3=C2S(=O)(=O)CC3)ccn1 100361646 QIYBMZSAFUXGND-AWEZNQCLSA-N 327.365 1.287 30 40 EDEB COc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC#N 107932088 RSAQCOIBGXELCH-HWKANZROSA-N 344.283 1.465 30 40 EDEB Cc1ccc2nc(N=C3NCN(C(C)(C)CO)CN3)nc(C)c2c1 20634169 YHXLCSXFIMZAFI-UHFFFAOYSA-N 328.420 1.415 30 40 EDEB CS(=O)(=O)NCCCNc1ccc(Br)cc1C#N 96008401 NNEDKPKGGQRXAV-UHFFFAOYSA-N 332.223 1.672 30 40 EDEB C#CCOc1ccccc1/C=C1/SC(=S)N(CC(=O)O)C1=O 6210127 HPWVTWLZSXUPHK-XYOKQWHBSA-N 333.390 1.984 30 40 EDEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1O 4723738 SYDRQTRERWBADR-UHFFFAOYSA-N 346.408 1.728 30 40 EDEB N#Cc1ccc(CN2CCN3C(=O)N(c4ccccc4)C(=O)[C@@H]3C2)o1 97084989 UKZSBIIPLQYTLI-INIZCTEOSA-N 336.351 1.804 30 40 EDEB C#CCNC(=O)CNC(=O)Nc1ccc(Cl)c(C[S@@](C)=O)c1 72286363 CAVCZPATJFYEHD-QFIPXVFZSA-N 341.820 1.089 30 40 EDEB C=CCOCc1cncc2c1CCN(S(=O)(=O)c1cn(C)cn1)C2 96189364 AQRBFCQEXRWNTE-UHFFFAOYSA-N 348.428 1.265 30 40 EDEB CN(C)C(=O)C[C@@]1(O)CCCN(c2c(C#N)cnc3ccccc23)C1 591618362 OKVQBPKJOPTNQZ-IBGZPJMESA-N 338.411 1.916 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCCC(=O)O)cn1 594675538 TZDLRVDBCKCZNN-CYBMUJFWSA-N 337.401 1.751 30 40 EDEB CCOC(=O)/C(=C\N[C@H](C)CO)C(=O)c1cc(F)c(F)c(F)c1F 167992964 KMWSNHYFQHCILB-WVXOVRIESA-N 349.280 1.843 30 40 EDEB Cc1sc(C(=O)O)cc1S(=O)(=O)Nc1ccn(CCC#N)n1 571716693 FUIZSQZRNXPZCG-UHFFFAOYSA-N 340.386 1.666 30 40 EDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)OCC)nnc12 5277581 QTNFKBXNIBMFSC-UHFFFAOYSA-N 344.396 1.885 30 40 EDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3c(F)cccc3Cl)[C@]12C#N 100157809 YLVWRANTKLAPGE-BNOWGMLFSA-N 334.738 1.914 30 40 EDEB CCOC(=O)C1=C(C)NC(=O)[C@@H](C#N)[C@@H]1c1ccc([N+](=O)[O-])cc1 100699561 RGRDVGBNPGHMNU-JSGCOSHPSA-N 329.312 1.785 30 40 EDEB C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)cc1 56140055 IGOQGCOTQZXZNR-LBPRGKRZSA-N 345.442 1.059 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CCN(c2nccs2)CC1 11413681 JTLRBLGELYLAMK-CJNGLKHVSA-N 335.477 1.708 30 40 EDEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OC)c1 104043075 ZLTGJKOTCPOSQJ-MEOLTGEWSA-N 326.352 1.845 30 40 EDEB C=CCN(CCc1ccccc1)C(=O)c1ccc(S(N)(=O)=O)o1 65911981 VURGIPZGAWMAKA-UHFFFAOYSA-N 334.397 1.798 30 40 EDEB N#Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 15302881 GEDRJXWQPKCZOA-KRWDZBQOSA-N 329.400 1.260 30 40 EDEB N#Cc1ccc(N2CCN(C(=O)Cn3cnc4ccccc43)CC2)nc1 95954852 YMBJXYZFJNMKKD-UHFFFAOYSA-N 346.394 1.652 30 40 EDEB Cn1ccnc1CN1C[C@@H](F)C[C@H]1CNC(=O)c1ccc(C#N)cn1 548677129 CMVDFKGEHBKGMM-KBPBESRZSA-N 342.378 1.029 30 40 EDEB N#Cc1cccc(CN(CC(=O)O)S(=O)(=O)c2ccsc2)c1 551999052 DPQQLGMDWRUYSW-UHFFFAOYSA-N 336.394 1.895 30 40 EDEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218017753 JAZXNKZQBHGWAS-DVOMOZLQSA-N 339.413 1.659 30 40 EDEB Cc1ccc(/C(O)=N/[C@H]2CCN(c3cc(C)nn3C)C2=O)c(O)n1 329776295 NYJJVOVBAJYHBK-LBPRGKRZSA-N 329.360 1.248 30 40 EDEB C=CCN/C(=N/CCc1ccc(OC)cc1)N1CCN(C(C)=O)CC1 75583197 WWJLTTWIEYVJLS-UHFFFAOYSA-N 344.459 1.533 30 40 EDEB C=CCNC(=O)c1nnc2n(c1=O)CCN2c1ccc(OCC)cc1 12234021 ZDXNIKKFTAXOQE-UHFFFAOYSA-N 341.371 1.105 30 40 EDEB N#C[C@@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@@H]1c1ccccc1 19819327 HZQNMTWUUHTYIT-UONOGXRCSA-N 349.394 1.984 30 40 EDEB COc1ccccc1CNC(=O)Cn1c(C)cc(C)c(C#N)c1=O 7615978 PEULASMJNZJOOC-UHFFFAOYSA-N 325.368 1.662 30 40 EDEB Cn1c(N[C@@H]2CCC[C@H](C(F)(F)F)C2)c(C#N)c(=O)n(C)c1=O 23357308 BUSQGGXJVZISEZ-DTWKUNHWSA-N 330.310 1.489 30 40 EDEB COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O 860931 AMKDOVUZGHLDNW-BLLLJJGKSA-N 347.367 1.864 30 40 EDEB C#CCNC(=O)N1CCN(C(=O)CCc2ccc(OC)cc2)CC1 58230545 NDMJBFCOQLGXLZ-UHFFFAOYSA-N 329.400 1.115 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCNC(=O)[C@@H]2c2ccccc2)c1 58208811 VXGRTUMGQQIZAC-INIZCTEOSA-N 341.392 1.420 30 40 EDEB C1C[C@@H]2[C@H]3[C@@H]4[C@H]5[C@@H]2[C@H]1O[C@@H]1O[C@]51[C@@H]1[C@@H]2CC[C@H]5O[C@H]6O[C@@]63[C@H]([C@H]52)[C@H]41 104288636 DANHJNLSSSRGNT-GPEGPKFCSA-N 326.392 1.778 30 40 EDEB CCn1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)ccc1=O 47181415 MDHSKZAPOGHKLL-UHFFFAOYSA-N 340.383 1.616 30 40 EDEB O=C1COc2ccc(C3=NN/C(=N\CC(F)(F)F)SC3)cc2N1 63890715 NDVOWQWGNDCEIK-UHFFFAOYSA-N 344.318 1.976 30 40 EDEB Cc1ccc2nc(N=C3NCN(C[C@@H]4CCCO4)CN3)nc(C)c2c1 19324442 OEQQJSZPCKHTQF-AWEZNQCLSA-N 340.431 1.823 30 40 EDEB CC/N=C(/NCc1noc(C)n1)N(C)Cc1cn(C)nc1C(C)C 118964281 QGLRFJDUEYHTNS-UHFFFAOYSA-N 333.440 1.832 30 40 EDEB COc1ccc(N2C(=O)NC(=O)[C@H](/C=N/Cc3ccco3)C2=O)cc1 408529004 ZAMXGPRCFYTGOI-XKYMITNMSA-N 341.323 1.758 30 40 EDEB COc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NCc2cccc(C#N)c2)cc1 77261900 IEESMOYGDCRYEY-UAFMIMERSA-N 338.407 1.934 30 40 EDEB biogenic,in-vitro COC(=O)COc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2 71283164 DLZZMQLYLOQLLV-UHFFFAOYSA-N 345.399 1.957 30 40 EDEB Cc1csc(N2CCN(CCC(=O)N(CC#N)CC#N)C[C@@H]2C)n1 69951096 GMESCSAPOIVPFI-AWEZNQCLSA-N 346.460 1.228 30 40 EDEB CCCOc1ccc(/C=C/[C@H]2NC(=O)NC(=O)[C@H]2[N+](=O)[O-])cc1OC 5671972 KFSGWTQZCMSFKO-OZAOCKQISA-N 349.343 1.351 30 40 EDEB N#Cc1cc([N+](=O)[O-])cn(CC(=O)Nc2cccnc2Cl)c1=O 19198905 BRSYWZFUEZGCFG-UHFFFAOYSA-N 333.691 1.315 30 40 EDEB Cc1[nH]c2ccccc2c1C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 23149682 DOAVZNFNLVDLTD-UHFFFAOYSA-N 348.362 1.889 30 40 EDEB CS(=O)(=O)N1CCC[C@H](C(=O)N(CC#N)Cc2ccccc2)C1 54246129 BNDGZEZVLIEDSO-HNNXBMFYSA-N 335.429 1.210 30 40 EDEB C[C@H](C(=O)N(C)CCC#N)N1CCN([C@@H](C#N)c2ccccc2)CC1 78968967 VITSELJSXQNWQI-AEFFLSMTSA-N 339.443 1.629 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)c1ccco1 106519938 GDODUAGOWIOXPZ-JKDFXYPNSA-N 349.387 1.384 30 40 EDEB N#CC1(NC(=O)CN2CCC(c3ccnn3CCO)CC2)CCCC1 58290027 LPDUFUKBYWRHOI-UHFFFAOYSA-N 345.447 1.007 30 40 EDEB C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)c1nnc2n1CCCCC2 48272624 ZRQUAXMUTAHDFN-LBPRGKRZSA-N 345.428 1.916 30 40 EDEB C=CCNC(=O)c1cc(OC)c(OC)cc1N(CC)S(C)(=O)=O 22251747 VFFPBFLALKHANL-UHFFFAOYSA-N 342.417 1.406 30 40 EDEB COC(=O)Cc1n[nH]c(/N=C(\O)c2ccc(-n3ccc(C)n3)cc2)n1 71911419 LORLOKURPZSWMM-UHFFFAOYSA-N 340.343 1.651 30 40 EDEB CN(C)CCN(Cc1ccccn1)S(=O)(=O)c1ccc(C#N)cc1 69352191 SYGDCPAOYYDSEF-UHFFFAOYSA-N 344.440 1.706 30 40 EDEB N#Cc1cccc(NC(=O)Nc2cnn(CCN3CCOCC3)c2)c1 69417131 LUIURBLSRWBIGA-UHFFFAOYSA-N 340.387 1.731 30 40 EDEB CCC1(CC)[C@@H](OC)[C@@H](C)[C@H]1Nc1c(C#N)c(=O)n(C)c(=O)n1C 92698952 HYEOFLISMUSCOK-UHTWSYAYSA-N 334.420 1.207 30 40 EDEB C=CCN1CCC(NS(=O)(=O)c2ccc(F)c(OC)c2)CC1 195576857 NEZCPTWNXICSIS-UHFFFAOYSA-N 328.409 1.763 30 40 EDEB COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S1 6077587 GEWYCRULDSJHAP-LBPRGKRZSA-N 335.429 1.866 30 40 EDEB Cc1cc(N2C[C@H]3CN(C(=O)c4ccc(C#N)cc4)C[C@@H]3C2)ncn1 1775975204 BUGVOJLJKIIOST-IRXDYDNUSA-N 333.395 1.865 30 40 EDEB CCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@@H](O)[C@@H]1O 100772340 LWZFANDGMFTDAV-FZCLSBEQSA-N 346.464 1.932 30 40 EDEB endogenous,in-man Cc1ccc(NN=C2C(=O)NC(=S)NC2=O)c(Br)c1 6189460 JWIQOWLXJGYIFA-UHFFFAOYSA-N 341.190 1.056 30 40 EDEB C=CCc1ccccc1OC[C@@H](O)CN1C(=O)[C@@H]2CCCCN2C1=O 58225169 JSOQAFRDCOETGI-HOTGVXAUSA-N 344.411 1.972 30 40 EDEB CC[C@@H](C)NC(=O)CN1CCN(c2nnc(C)c(C)c2C#N)CC1 29532234 XBKQWLITCUYFNI-GFCCVEGCSA-N 330.436 1.002 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnnn1-c1ccccc1 3504037 AXFBWAMSFCKDRX-OAHLLOKOSA-N 330.417 1.809 30 40 EDEB N#Cc1cccnc1NC[C@H]1CCN(Cc2ccc(C(N)=O)cc2)C1 65475321 MKHAAEBCJSXHIZ-OAHLLOKOSA-N 335.411 1.986 30 40 EDEB S=C(NC[C@@H]1CCCO1)N/N=C/c1ccc(N2CCOCC2)cc1 6548077 PBPRNCKJZBAFGZ-QUYZQLMHSA-N 348.472 1.500 30 40 EDEB C=CCNC(=O)NC(=O)Cn1cnc2c(oc3ccccc32)c1=O 5797378 VVZTXTNIHMCFCQ-UHFFFAOYSA-N 326.312 1.155 30 40 EDEB Cc1oc(NC(=O)CN2CCCC[C@@H]2Cn2cncn2)c(C#N)c1C 71876283 GMZNFGFFPLNFOU-CQSZACIVSA-N 342.403 1.853 30 40 EDEB N#Cc1ccc(N2CCN(C[C@@H](O)c3ccc(F)cc3)CC2)nc1 71821780 XXPKKQQIJJADPP-QGZVFWFLSA-N 326.375 1.948 30 40 EDEB Cn1cc(CCCN2CCN(c3oc(C4CC4)nc3C#N)CC2)cn1 71830486 KJBKJWORRWVNLR-UHFFFAOYSA-N 340.431 1.912 30 40 EDEB CN(C(=O)Cn1c(N)nc(C#N)c1C#N)c1nc2ccccc2s1 95990810 UZDQAZDJZCYJTC-UHFFFAOYSA-N 337.368 1.481 30 40 EDEB C/N=C(\NCC#Cc1ccccc1)N[C@H]1CCCN(C(=O)OC)C1 95964617 ABOIGWKSQACOMT-INIZCTEOSA-N 328.416 1.434 30 40 EDEB COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccncc3)C2=O)cc1 408528824 WVKDCNKJQAWFTG-AWEZNQCLSA-N 338.323 1.692 30 40 EDEB C=CCN(CCc1ccccc1)C(=O)CCCN1C(=O)CNC1=O 79289837 TYJZVYVABJDVFR-UHFFFAOYSA-N 329.400 1.576 30 40 EDEB C=CCOC[C@H]1CN(C(=O)Cc2ccsc2)Cc2nnn(C)c21 96198547 AUMXUYHKCKIXHU-CYBMUJFWSA-N 332.429 1.748 30 40 EDEB C=CCn1c(N2CCC(C(=O)NCC(N)=O)CC2)nc2ccccc21 12219402 HSXCUCCZIJBGJJ-UHFFFAOYSA-N 341.415 1.040 30 40 EDEB N#Cc1ccnc(N2CCN(c3nccc(-c4ccncc4)n3)CC2)n1 2086988558 PSAVHMDIDGWLPU-UHFFFAOYSA-N 344.382 1.527 30 40 EDEB C#C[C@@H](C)OC(=O)c1cc(S(=O)(=O)NCCOC)ccc1Cl 79110472 FHZGIWXCKHWPMS-SNVBAGLBSA-N 345.804 1.443 30 40 EDEB CCc1ccc(S(=O)(=O)N/N=C2\C(=O)N(C)c3ccccc32)cc1 6519717 GJHOXEUSBIIKKZ-VLGSPTGOSA-N 343.408 1.908 30 40 EDEB CN1CCC(N2CC[C@H](N(C)C(=O)C#Cc3ccccc3)C2)CC1 95406178 XPQWSSYQCUBAQQ-IBGZPJMESA-N 325.456 1.665 30 40 EDEB C#CCCN1CCN(C(=O)Cc2cc(OC)c(OC)c(OC)c2)CC1 58293460 ZSVWFHAKPSTUTI-UHFFFAOYSA-N 346.427 1.422 30 40 EDEB C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1 56140036 QHLUAAIRPAYGBH-GFCCVEGCSA-N 349.861 1.704 30 40 EDEB N#Cc1cccnc1Sc1nnc(-c2cccs2)n1CC(N)=O 12589980 RKTZZYQJWCXGOK-UHFFFAOYSA-N 342.409 1.910 30 40 EDEB N#Cc1c(N)nc2nc(N3CCOCC3)[nH]c(=O)c2c1-c1ccccc1 22607266 KMKQSDVKZKPPDA-UHFFFAOYSA-N 348.366 1.276 30 40 EDEB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O 3460346 KYVOKNAWPUCGIF-IBGZPJMESA-N 348.362 1.964 30 40 EDEB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(C#N)c1)C2=O 3595874 DRSIQMGRHCIKMG-XIKOKIGWSA-N 340.383 1.997 30 40 EDEB N#Cc1ccc(N2CCC(NC(=O)N3CCC[C@H](O)C3)CC2)nc1 67470256 JMBWCHGSKNZNIQ-HNNXBMFYSA-N 329.404 1.088 30 40 EDEB C=CCn1c(=O)[nH]c(O)c([C@@H]2NCCc3c2[nH]c2ccccc32)c1=O 18205663 MIYKTYQBWVCJOP-HNNXBMFYSA-N 338.367 1.145 30 40 EDEB biogenic CNC(=O)C1CCN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CC1 76041800 KZYBVYXVRMBYJV-UHFFFAOYSA-N 339.355 1.977 30 40 EDEB C[C@](C#N)(NC(=O)CSc1nnnn1-c1cccc(F)c1)C1CC1 6582147 RDWFVYIREYVPCP-OAHLLOKOSA-N 346.391 1.702 30 40 EDEB O=S(=O)(CC/N=C(/O)[C@@H]1C[C@@]12CCOC2)c1ccc(F)cc1 329674291 TWVGEUMHBZTLET-DZGCQCFKSA-N 327.377 1.983 30 40 EDEB CCOC(=O)[C@H](C#N)/C=N\c1ccc([N+](=O)[O-])cc1C(=O)N(C)C 261508321 RJFSNHZJCZUORQ-LGQZLYSRSA-N 332.316 1.702 30 40 EDEB O=C(O)C[C@@H]1SC(N/N=C\C=C\c2ccccc2[N+](=O)[O-])=NC1=O 15974060 VHRFBVZBESDMRI-ODTPDRFSSA-N 348.340 1.656 30 40 EDEB C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O 3015638 GQIFRKJCZHMALL-UHFFFAOYSA-N 337.383 1.625 30 40 EDEB CC(C)CNC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 58202136 HEACVJOTROVQPQ-QGZVFWFLSA-N 328.372 1.097 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)[C@@H](C)Oc1ccccc1Br 102758158 MVNVPUVBWGZZIN-BDAKNGLRSA-N 325.162 1.671 30 40 EDEB N#Cc1cccc(CN2CCC3(CC(NS(=O)(=O)C4CC4)C3)C2)c1 108526017 FSRFPMDAUGTHJI-UHFFFAOYSA-N 345.468 1.995 30 40 EDEB C[C@H](O)C(=O)N1CCN(c2cc(C#N)ccc2C(F)(F)F)CC1 97163648 DGGJQCHRBXGDAD-JTQLQIEISA-N 327.306 1.606 30 40 EDEB C=CC[C@H]1N(Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]21O3 4028728 RUHYDWNDMDUEBL-MZZPOWALSA-N 325.364 1.998 30 40 EDEB biogenic C#CCN1CCC(C(=O)N2CCN([C@@H](C)c3cccnc3)CC2)CC1 71908167 AVXGRRYELVRQOB-KRWDZBQOSA-N 340.471 1.632 30 40 EDEB C[C@](C#N)(NC(=O)Cn1cc(I)cn1)C1CC1 76018384 KBTOADQYRYYCKO-LLVKDONJSA-N 344.156 1.296 30 40 EDEB C[C@]12CCC(=O)N1[C@@H](C(=O)OCCNc1ncccc1C#N)CS2 78984996 BQUMYMNTHFLGCQ-WBMJQRKESA-N 346.412 1.362 30 40 EDEB CN(CC(=O)N1CCN(Cc2ccco2)CC1)c1ccc(C#N)cn1 49974567 PXHYVCAWMVPKCI-UHFFFAOYSA-N 339.399 1.327 30 40 EDEB N#Cc1ccc(N2CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)c(Cl)c1 278469126 SZHDFYVFYAZZER-ZDUSSCGKSA-N 332.791 1.139 30 40 EDEB Cc1nsc(N2CCN(c3cc(N)c([N+](=O)[O-])c(C#N)c3)CC2)n1 283771019 OQNSHEQKGLFAIK-UHFFFAOYSA-N 345.388 1.535 30 40 EDEB N#Cc1ccc(NCC(=O)N[C@@H](CO)[C@@H](O)C2CCCCC2)cc1 585128866 PKSMCKNXLHINLY-WMZOPIPTSA-N 331.416 1.388 30 40 EDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 285957 MAZPBJKEBXDCBO-ZDUSSCGKSA-N 334.284 1.052 30 40 EDEB Cc1c(C#N)c(N)n(CCN2CCN(c3ncccn3)CC2)c1C 44895198 JZEVRALFRDQYBF-UHFFFAOYSA-N 325.420 1.171 30 40 EDEB C=CCNC(=O)CN1CCN(c2cccc(C(F)(F)F)n2)CC1 58412517 VYSXRVSGCYXCKX-UHFFFAOYSA-N 328.338 1.525 30 40 EDEB CCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 100622854 PYIDGJJWBIBVIA-TZNCUMHOSA-N 348.480 1.724 30 40 EDEB N#Cc1cccnc1NCCNC(=O)N1CCc2ccc(O)cc2C1 47114723 OSQIGGSIBOOMAQ-UHFFFAOYSA-N 337.383 1.839 30 40 EDEB C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(CCC)c(=O)n1C 10329799 WOLWNZZGEAOJLT-UHFFFAOYSA-N 330.392 1.079 30 40 EDEB COc1ccc(NC(=O)C/C(C)=N/NC(N)=S)c([N+](=O)[O-])c1 5289556 OEMXPIMCCZQDTH-VIZOYTHASA-N 325.350 1.141 30 40 EDEB N#Cc1ccc(NC[C@H]2CCN(Cc3ccc(C(N)=O)cc3)C2)nc1 65498566 XIXPRARXDBTCHH-MRXNPFEDSA-N 335.411 1.986 30 40 EDEB CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)cc1 28776283 QYJLPTSCTNZSGL-UHFFFAOYSA-N 329.381 1.995 30 40 EDEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])C1=O 409132271 PFTRZRFITLAUPG-UXBLZVDNSA-N 333.300 1.691 30 40 EDEB Cc1ccc(NCCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)nc1C#N 195576765 KJNPYIIXYXAQDR-MGBSGCIJSA-N 336.395 1.871 30 40 EDEB N#Cc1cccc(N[C@@H]2CO[C@]3(CCN(C(=O)N4CCCC4)C3)C2)n1 96072931 YZBJVGWCIMSNAF-MAUKXSAKSA-N 341.415 1.814 30 40 EDEB C#CCNC(=O)CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1 67285733 RLUQAEFPGZGMAW-UHFFFAOYSA-N 335.429 1.168 30 40 EDEB CN(C)C(=O)C[C@]1(O)CCCN(Cc2cn3ccccc3c2C#N)C1 591646987 PGYMAJAKDUXUNR-LJQANCHMSA-N 340.427 1.616 30 40 EDEB O=C(O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 101021585 OIMPMNXEOHWMBG-NSSOHSNASA-N 340.335 1.291 30 40 EDEB C=CCNC(=O)NC(=O)CSc1nnc(-c2ccc(OC)cc2)o1 3516655 YUKSENOTVQRNQH-UHFFFAOYSA-N 348.384 1.849 30 40 EDEB Cc1nc(CCNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cs1 72236009 SVWISJCUYRJCKG-UHFFFAOYSA-N 344.440 1.920 30 40 EDEB Cc1c(/C=C2/C(=O)Nc3ccc(S(N)(=O)=O)cc32)cc(C#N)n1C 53107361 YVMOPFYSDYQWMJ-MKMNVTDBSA-N 342.380 1.345 30 40 EDEB Cc1cc(NCCNc2ccc([N+](=O)[O-])cc2C#N)n2ncnc2n1 72278767 ORZDVIZGCMHIKL-UHFFFAOYSA-N 338.331 1.737 30 40 EDEB N#C[C@@H](C(=O)NCc1ccccc1)C(=O)[C@H]1CC(=O)N(CC2CC2)C1 102765871 LQKPAJXDXRNUQH-JKSUJKDBSA-N 339.395 1.270 30 40 EDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC(C)=C[C@]12C#N 102685167 HWKYPXMEMPTAHC-DJIMGWMZSA-N 337.383 1.572 30 40 EDEB C#CCN1CCC(C(=O)NC2CCN(CCOC(C)C)CC2)CC1 72310430 BRODLPDPNDWIRP-UHFFFAOYSA-N 335.492 1.337 30 40 EDEB C=CCn1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 13810642 SLOPQFOAVNYEIZ-UHFFFAOYSA-N 335.367 1.539 30 40 EDEB CCN1CCc2ncnc(N3CCc4c(sc(N)c4C#N)C3)c2C1 65513318 YMGVSKDLQUFMKT-UHFFFAOYSA-N 340.456 1.933 30 40 EDEB Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)O)cc2)c(=O)c1C#N 67225245 UWSOWRXMXWVOJC-UHFFFAOYSA-N 325.324 1.674 30 40 EDEB N#Cc1c[nH]c(C(=O)N[C@@H]2CN(Cc3ccccc3)CC[C@@H]2CO)c1 96480861 DXOYYPGYRCHZKX-SJLPKXTDSA-N 338.411 1.499 30 40 EDEB C/N=C(/NCCCN(C(C)C)S(C)(=O)=O)NCc1ccccc1 71804083 CKZHEKSNWICVSU-UHFFFAOYSA-N 340.493 1.412 30 40 EDEB Cc1cnn(C[C@@H]2CN(CCOc3cccc(C#N)c3)CCO2)c1 69451651 OFKSTVYYAGHOOE-SFHVURJKSA-N 326.400 1.843 30 40 EDEB N/C(=N/Cc1cccc(COCC(F)(F)F)c1)N1CCOCC1 97020588 ODFRSFMKRADOSQ-UHFFFAOYSA-N 331.338 1.912 30 40 EDEB N#Cc1ccc(C(=O)NC[C@H]2C[C@@H](O)CN2Cc2ccccc2)cc1 89963016 KQEXYTKDTAIWLO-RTBURBONSA-N 335.407 1.923 30 40 EDEB Cc1cc(CS(=O)(=O)N2CCC(C#N)(c3ccccn3)CC2)on1 558594531 URJOMUNJIDDCGZ-UHFFFAOYSA-N 346.412 1.765 30 40 EDEB CC[C@H](C)C(=O)NC/C(O)=N/S(=O)(=O)c1ccc(F)cc1F 78556433 PJHQWHRHNLKMFI-QMMMGPOBSA-N 334.344 1.772 30 40 EDEB Cc1ccc(S(=O)(=O)OCC2CCN(CC(=O)O)CC2)cc1 79390441 GJSRMCMQOTZYGH-UHFFFAOYSA-N 327.402 1.497 30 40 EDEB CC1(C)OB(c2cncc(I)c2)OC1(C)C 196261608 HOYNEGFOCLODRW-UHFFFAOYSA-N 330.962 1.985 30 40 EDEB CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2c[nH]nc2C#N)cc1 585129847 YTFLFYTUGDHUHS-UHFFFAOYSA-N 347.400 1.564 30 40 EDEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1cnc(C)cn1)C2 96077077 FWCKUMHQJIOHMQ-GOSISDBHSA-N 328.416 1.958 30 40 EDEB C=CCN(Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)N1CCCC1 71186286 BRVYYJCMBDARDZ-UHFFFAOYSA-N 325.390 1.923 30 40 EDEB O=C1Oc2ccccc2C(=O)/C1=C\NCCc1nnc2ccccn12 1547200943 PAXJMAFADQVWQI-ACCUITESSA-N 334.335 1.547 30 40 EDEB COC(=O)[C@@H]1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1 202757846 JAIZWKRTJYBMBL-CYBMUJFWSA-N 331.221 1.985 30 40 EDEB C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1C 4317690 HEIILERVGWGLFM-UHFFFAOYSA-N 325.372 1.378 30 40 EDEB NCCNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1 4625802 UZZAPTCNSJHQCG-UHFFFAOYSA-N 346.210 1.784 30 40 EDEB CCOC(=O)c1ccoc1Cn1cc(C(=O)OC)cc(C#N)c1=O 25963620 BZRPPUOEFHEBDY-UHFFFAOYSA-N 330.296 1.325 30 40 EDEB Cc1cc(CN(C)C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)no1 46059857 WNTALBNWAVBMDJ-UHFFFAOYSA-N 328.372 1.751 30 40 EDEB N#Cc1ccc(N2CCN(Cc3nc(N)c4ccccc4n3)CC2)nc1 12631863 FIPAPPPNBPOMKK-UHFFFAOYSA-N 345.410 1.801 30 40 EDEB O=S(=O)(/N=C(\O)[C@H]1COCCO1)c1ccc(C(F)(F)F)cc1 48614629 SWDGWAJKYWFGJT-SNVBAGLBSA-N 339.291 1.766 30 40 EDEB COc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2ccccc2C#N)n1 4999507 AHCFAOYXGFJVGO-VIFPVBQESA-N 330.369 1.769 30 40 EDEB CC(C)=N/N=C1\NC(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S1 18194042 ZWZZFZLOJQOPJW-NSHDSACASA-N 349.372 1.907 30 40 EDEB O=C1C2=C(Nc3nnnn3[C@@H]2c2ccc([N+](=O)[O-])o2)c2ccccc21 18196247 UXULTLIEWMGMNE-CYBMUJFWSA-N 336.267 1.797 30 40 EDEB COCCN1C[C@@H](C(=O)[C@H](C#N)c2nc3ccccc3o2)CC1=O 78442133 IHUNVZPOTDLYJU-RYUDHWBXSA-N 327.340 1.499 30 40 EDEB Cc1cc(C)nc([C@H](C#N)C(=O)CCn2nc3ccccn3c2=O)n1 96409056 UVHJBOLPFNHWRV-CYBMUJFWSA-N 336.355 1.169 30 40 EDEB C#CCN1CCC(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCSC2)CC1 64908325 MRBLIGGUYXVHKW-IRXDYDNUSA-N 336.501 1.845 30 40 EDEB Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(C#N)cn2)CC1 54369104 HEZLWCRHGJVJAI-UHFFFAOYSA-N 347.400 1.069 30 40 EDEB CC/C=C(\C)[C@H](O)[C@H](C)C(=O)NCC(=O)/C(C)=C/[C@@H](C)C(=O)O 1772591388 AQFDZTJTXSTJTC-WAKUDWLFSA-N 325.405 1.692 30 40 EDEB N#CCN(CC#N)C(=O)c1ccccc1I 288492 KHXRYIIJXJHDAR-UHFFFAOYSA-N 325.109 1.781 30 40 EDEB C[C@@H]1C[C@@H](N[C@H](C(N)=O)c2ccc(C#N)cc2)C(=O)N1c1ccccc1 78939618 IRKAAXHCZQGTFE-XWIAVFTESA-N 348.406 1.868 30 40 EDEB C=CCN(C(=O)[C@@H](C)Oc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 57237919 WVAKILIEHHDZAB-HIFRSBDPSA-N 348.424 1.527 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cnn(CCN(C)C)c1 58281696 ZCWWJUAGRWVRNF-ZDUSSCGKSA-N 327.388 1.722 30 40 EDEB CC(C)(C)c1nc(CN2CCN(c3cc(C#N)ccn3)CC2)no1 44936500 ULQVIEIWLVBIJM-UHFFFAOYSA-N 326.404 1.956 30 40 EDEB CN1CCN(c2ncccc2CNC(=O)c2ccc(C#N)cc2)CC1 58304878 JRVLNIAOSXNHQB-UHFFFAOYSA-N 335.411 1.635 30 40 EDEB C[C@H](C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1)n1cncn1 29764276 BYWHNSXQURHIHO-OAHLLOKOSA-N 338.415 1.445 30 40 EDEB N#CCCN(CCN1CCOCC1)S(=O)(=O)c1ccccc1F 65491336 KVXUKNFJPAPXBQ-UHFFFAOYSA-N 341.408 1.062 30 40 EDEB CC1CCC(N(C)C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)CC1 7534918 QDVKRGCFCTVLLI-UHFFFAOYSA-N 332.360 1.665 30 40 EDEB Cc1cc(C)n(C[C@@H]2CCCN2CC(=O)NC2(C#N)CCCC2)n1 70010503 MLIAGJFCFJDUBX-INIZCTEOSA-N 329.448 1.917 30 40 EDEB C=CCNC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N(C)C)cn1 18533733 QESOCDZGKQSMCQ-JTQLQIEISA-N 329.447 1.115 30 40 EDEB CN(C)/C(N)=N/Cc1ccc(Br)cc1N1CCOCC1 119555420 BSIXZUUBFVZDNJ-UHFFFAOYSA-N 341.253 1.662 30 40 EDEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCC(N)=O 409105308 MPCZVGPOUMVLMK-QGMBQPNBSA-N 345.315 1.309 30 40 EDEB Cc1ccc(Cn2c(=O)c3ccccc3n3c(=O)n(CC#N)nc23)cc1 64860660 CXTXBEALOFQYFQ-UHFFFAOYSA-N 345.362 1.691 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCN(S(=O)(=O)Cc2ccccc2)C1 225804535 AVYAGQCLZPECGG-CQSZACIVSA-N 344.396 1.331 30 40 EDEB N#CCC[C@@H](C#N)CN1CCCN(Cc2noc(C3CC3)n2)CC1 75132568 SGDWDSLFGAKRHJ-AWEZNQCLSA-N 328.420 1.898 30 40 EDEB C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2O 257517728 PXLVZESUZUOWAJ-QXRZNAEOSA-N 348.439 1.405 30 40 EDEB biogenic COc1ccc(-c2nc(N3CCC(O)CC3)[nH]c(=O)c2C#N)cc1 40542912 GKGFODARBGRPCB-UHFFFAOYSA-N 326.356 1.278 30 40 EDEB C#CCNS(=O)(=O)c1ccc(C(=O)OCc2c(C)noc2C)cc1 32868708 BYYDKXJNXAGCDW-UHFFFAOYSA-N 348.380 1.560 30 40 EDEB CN(CCCc1n[nH]c(N)c1C#N)c1nc2sccn2c1[N+](=O)[O-] 21673588 ZYZUEOMGCIQNJD-UHFFFAOYSA-N 346.376 1.550 30 40 EDEB N#Cc1ccc(NC(=O)N2CCC[C@@H]2C(=O)N2CCOCC2)cc1 32927920 VBFCQYICQOJRLX-OAHLLOKOSA-N 328.372 1.413 30 40 EDEB Cc1nc(CN(C)[C@@H]2CCN(CCOc3cccc(C#N)c3)C2)no1 78891062 SRFAQFRBSDPZQN-MRXNPFEDSA-N 341.415 1.835 30 40 EDEB CC(=O)N1CCCN([C@@H]2CN(Cc3cccc(C#N)c3)C[C@H]2C)CC1 107354911 QNYXDBVWWKYKCX-OXQOHEQNSA-N 340.471 1.933 30 40 EDEB C=CCCO[C@H](C)C(=O)NC1CCN(C(=O)c2ccncc2)CC1 58392257 PBUNGVOIRLDJSR-CQSZACIVSA-N 331.416 1.784 30 40 EDEB Cc1noc([C@H](C)N2CCN(c3oc(C4CC4)nc3C#N)CC2)n1 29228964 NFYBYMIKKFRNAG-JTQLQIEISA-N 328.376 1.998 30 40 EDEB CC[C@H](OC)/C(O)=N/S(=O)(=O)c1cccc(S(C)(=O)=O)c1 62676861 MOPDTPANYNVPCU-NSHDSACASA-N 335.403 1.160 30 40 EDEB CN(CCC#N)C(=O)CSc1nnnn1-c1ccc(Cl)cc1 3323650 KHHKRTGBVGXEAW-UHFFFAOYSA-N 336.808 1.780 30 40 EDEB N#Cc1nccnc1N1CCC[C@@H](S(=O)(=O)Nc2ccccc2)C1 96004982 SFAWFFULTSZNPA-CQSZACIVSA-N 343.412 1.759 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C 5489802 HYEOWIXKVZCSTD-PJHBIWMESA-N 338.454 1.925 30 40 EDEB CCc1nnc2n1CCN(C(=O)COc1ccc(CC#N)cc1)C2 69558641 YGUAAUWPUVSVAT-UHFFFAOYSA-N 325.372 1.328 30 40 EDEB C[C@@H](CCO)CNC(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1 74166021 IDZYNCGMMTYUTP-ZFWWWQNUSA-N 348.422 1.984 30 40 EDEB O=C1CC[C@H](C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)N1 85558679 AMPPXIHONFASNF-CYBMUJFWSA-N 340.301 1.482 30 40 EDEB C/N=C(/NC[C@H](C)N(C)C1CC1)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1 96451136 DMVQTJSQVIWTTH-CWLKWCNXSA-N 333.524 1.461 30 40 EDEB C=CCNC(=O)Nc1cnc(N2CCOCC2)c(Br)c1 390835277 IYEHMKWVHVMZLV-UHFFFAOYSA-N 341.209 1.988 30 40 EDEB COCCN1C[C@H](C(=O)[C@H](C#N)C(=O)c2ccc(C)s2)CC1=O 100871560 CDKLMCICXCTILA-NEPJUHHUSA-N 334.397 1.443 30 40 EDEB C/C(=N\OCC(=O)NCC(F)(F)F)c1ccc2c(c1)OCCO2 5965769 LZBFJOFLMIYWEC-DJKKODMXSA-N 332.278 1.877 30 40 EDEB COc1cc(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)ccc1C 42303297 RFZDZZHGUIXMHE-UHFFFAOYSA-N 330.365 1.994 30 40 EDEB N#C[C@]1(NC(=O)CCN2CCN(c3ccccc3)CC2)CCSC1 78964556 BAEZYPURWBUOBB-GOSISDBHSA-N 344.484 1.714 30 40 EDEB N#Cc1c(Cl)nsc1NC[C@H]([C@H]1CCOC1)N1CCOCC1 47405397 MUBRSZXVQZQUNA-CMPLNLGQSA-N 342.852 1.817 30 40 EDEB C#Cc1cccc(NC(=O)CNC2=NS(=O)(=O)c3ccccc32)c1 12917595 KXSILQSDBQRGOU-UHFFFAOYSA-N 339.376 1.345 30 40 EDEB Cc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)c(Br)c1 13135269 PRRAPPNEVCSSCG-UHFFFAOYSA-O 339.257 1.842 30 40 EDEB CN(C)C(=O)CN1CCC(Nc2ccc(C#N)cc2[N+](=O)[O-])CC1 68773083 HQKQGFXEJBMQDC-UHFFFAOYSA-N 331.376 1.431 30 40 EDEB CCOC(=O)[C@@H]1CCCN(C[C@H](O)COc2ccc(CC#N)cc2)C1 8429013 CMWIJCXELGWJAU-SJORKVTESA-N 346.427 1.767 30 40 EDEB COCC(=O)Nc1cccc(C/N=C(/N)NCCc2ccccn2)c1 72272443 RLJAWBQYWHPUEG-UHFFFAOYSA-N 341.415 1.314 30 40 EDEB S=C(N/N=C\c1ccc2c(c1)OCO2)N[C@H]1CN2CCC1CC2 33794519 BPEIIYDBRUQBAO-KCXFFNSDSA-N 332.429 1.308 30 40 EDEB C=CCNC(=O)CN(CC)S(=O)(=O)c1ccc(OCC)cc1 39986084 YGOQYBTYVUPRNA-UHFFFAOYSA-N 326.418 1.398 30 40 EDEB CN(C)Cc1cc(=O)n2c(n1)CN(Cc1cccc(C#N)c1)CCC2 96197539 CZBPMJKEBSMIOH-UHFFFAOYSA-N 337.427 1.582 30 40 EDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1O 254415072 LPQHEYAJXPEHFV-LBLXLQPISA-N 327.296 1.441 30 40 EDEB N#Cc1ccc(-n2ccc(NC(=O)N3CC[C@@H](O)C3)n2)c(Cl)c1 360383328 PEWKKBAXQQUHDV-LLVKDONJSA-N 331.763 1.996 30 40 EDEB C=CCN1C(=O)CCC12CCC(NC(=O)Cn1ccccc1=O)CC2 2055819331 CWBKQJFBKSMBGK-UHFFFAOYSA-N 343.427 1.454 30 40 EDEB COC(=O)CN(CC(=O)OC)N/C(=N/c1ccccc1)SC 13756020 WLWNEDNFRPOMSM-UHFFFAOYSA-N 325.390 1.190 30 40 EDEB CCOc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc1 100157780 PJUKYEKWVRZSLQ-VNQPRFMTSA-N 326.356 1.520 30 40 EDEB CCN(CC)Cc1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O 103895942 MIFJVUUJSNNILM-VBKFSLOCSA-N 332.400 1.983 30 40 EDEB CCOC(=O)C[n+]1ccc(-c2cc[n+](CC(=O)OCC)cc2)cc1 3077526 QVGVSYUYXPSVAM-UHFFFAOYSA-N 330.384 1.055 30 40 EDEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)NCC1CCN(C[C@H](C)O)CC1 106868539 FBAGKFRGYUOHOW-HDMKZQKVSA-N 338.496 1.112 30 40 EDEB C=CCOC(=O)[C@H]1[C@H](c2ccccc2)c2c(O)n[nH]c2C[C@]1(C)O 4908657 QJMKIQFMTIQJHR-SIIHOXLZSA-N 328.368 1.900 30 40 EDEB CC(C)(C#N)C(=O)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1 58265209 FGIBBTBJIFOZLJ-UHFFFAOYSA-N 346.406 1.530 30 40 EDEB 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333.355 1.962 30 40 EDEB C=CCNC(=O)CSCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 11866078 RXGUMHDHCIJJLR-UHFFFAOYSA-N 349.412 1.476 30 40 EDEB CS[C@@H]1C(C(=O)C2CC2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1 62716371 DABDRNOXDBZKGC-MGPLVRAMSA-N 339.413 1.447 30 40 EDEB CCOC(=O)/C(C#N)=N/Nc1[nH]cnc1C(=O)NC1CCCCC1 4635229 XGLSHVGQPRVQNB-RGVLZGJSSA-N 332.364 1.327 30 40 EDEB CC1(C)Cc2c(sc(NC(=O)N(CCO)CCO)c2C#N)CO1 6669830 IRNBGXCWBPEKHY-UHFFFAOYSA-N 339.417 1.290 30 40 EDEB Cn1cnn(C/C(O)=N/c2nc(-c3cccc4ccccc34)n[nH]2)c1=O 97080714 ASLXVLDJZIHWBI-UHFFFAOYSA-N 349.354 1.808 30 40 EDEB COc1ccc([C@@H]2C[C@H]2/C(O)=N/S(=O)(=O)c2cnn(C)c2)cc1 71892373 ICMNIMBVHKSSTP-UONOGXRCSA-N 335.385 1.878 30 40 EDEB C#CCNC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 9691527 QTFIKHOBRKUCNV-UHFFFAOYSA-N 349.456 1.459 30 40 EDEB C=CCN1CCN(C)C2(CCN(C(=O)c3cccnc3)CC2)C1=O 96050066 BYZPMLUYPPKHRM-UHFFFAOYSA-N 328.416 1.016 30 40 EDEB C[C@H](C(=O)N1CCc2c(sc(N)c2C#N)C1)N1CCSCC1 95449053 WFGHUUWPVKJTJW-SNVBAGLBSA-N 336.486 1.524 30 40 EDEB C#CCOc1ccc(C(=O)N2CCC[C@H]2C(=O)N=S(C)(C)=O)cc1 585088151 MSOIGEOJJCTAMB-HNNXBMFYSA-N 348.424 1.557 30 40 EDEB COc1ccc(-c2ccc(/C=N\n3nnnc3N)o2)c([N+](=O)[O-])c1 259857 RLTBRJYHPUDOAJ-CHHVJCJISA-N 329.276 1.314 30 40 EDEB Cn1c(CN2CCOCC2)nnc1SCc1ccc(C#N)cc1 19799007 OTJFMVZVGVIPDA-UHFFFAOYSA-N 329.429 1.811 30 40 EDEB C/C(CC(=O)Nc1ccc(Br)cc1)=N/NC(N)=S 5369791 CAXVBIHNDTTYCF-CHHVJCJISA-N 329.223 1.987 30 40 EDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1 101301997 YFSPXXBZIYXLRM-CZYXKEEPSA-N 338.454 1.612 30 40 EDEB CCN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O)C1CC1 58184448 ZCTBSTDBQMURIX-SFHVURJKSA-N 340.383 1.336 30 40 EDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)Cc1ccc3c(c1)OCO3)CCO2 107720946 SBVKACLXUUWLLM-OGWOLHLISA-N 345.395 1.919 30 40 EDEB CC(=O)N1CCN(CC(=O)N(CCC#N)c2ccccc2F)CC1 36437859 ZNJANVBOAIGQDI-UHFFFAOYSA-N 332.379 1.236 30 40 EDEB Cc1cc(NC(=O)CN2CCN(c3ncccc3C#N)CC2)no1 11407472 KTZOLEBQSPFOGG-UHFFFAOYSA-N 326.360 1.010 30 40 EDEB CS(=O)(=O)N[C@H]1CCCN(C(=O)CCc2ccc(C#N)cc2)C1 29195822 GFKNIUQJWYTMNR-HNNXBMFYSA-N 335.429 1.031 30 40 EDEB N#C[C@@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)[C@@H]1CCOC1 65476235 TVINNRGLNPGEPT-ZYHUDNBSSA-N 335.795 1.389 30 40 EDEB N#CC1(NC(=O)CN2CCC[C@@H]2C(=O)NCc2ccco2)CCCC1 65565262 GPJHQTWEKOHPAB-OAHLLOKOSA-N 344.415 1.313 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 5516146 VVVWBRWJFUPBDB-DCMULQSBSA-N 344.845 1.961 30 40 EDEB O=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1/C=N\Cc1ccccn1 408526943 ICUONCOLBOVDDP-ZTPSMGMTSA-N 340.314 1.691 30 40 EDEB Cc1csc(=O)n1CCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C 7736945 GISVSVCTGFSJMY-HNNXBMFYSA-N 339.417 1.206 30 40 EDEB C=CCNC(=O)NC(=O)CN(C)[C@@H](Cc1ccccc1)C(=O)OCC 69570261 UCPBTNSQNPKJNT-HNNXBMFYSA-N 347.415 1.104 30 40 EDEB C=CC/N=C(\NCCCn1ccnc1C)NC[C@@H](C)N1CCOCC1 95350568 OPYBXDZLGHZDGD-MRXNPFEDSA-N 348.495 1.024 30 40 EDEB CC(C)(C)n1cc(C#N)cc1NC(=O)NCCN1C(=O)CCC1=O 75138396 IKLDONCUTITPII-UHFFFAOYSA-N 331.376 1.385 30 40 EDEB COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccnc1 66088186 XXUYUXHIGJMKAG-CQSZACIVSA-N 328.324 1.899 30 40 EDEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]3[C@@H]([C@H]2C)C(C)(C)S3(=O)=O)cc1 31720379 XGRYQBISWWXADB-ZZVYKPCYSA-N 344.454 1.910 30 40 EDEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C=C[C@H]4C[C@@H](O)[C@H]2[C@H]34)cc1 43761839 AQQNTIQCLJWVOB-UVJARZTMSA-N 332.425 1.832 30 40 EDEB CC(C)(NC(=O)[C@H]1CCN(c2ccc(C#N)cc2F)C1)c1nn[nH]n1 573988976 OAVGFAZCPIJTKF-NSHDSACASA-N 343.366 1.088 30 40 EDEB C[C@H](Nc1ncnc2c1cnn2CCC#N)C(=O)N1CCCCC1 97200347 FXSMUSHHVNBURW-LBPRGKRZSA-N 327.392 1.553 30 40 EDEB CC(=O)/N=C1C(=N\Nc2ccc(Br)cc2)/C(=O)NN/1C 16949205 QHQVASRRLMUWLN-XXOHBWMJSA-N 338.165 1.139 30 40 EDEB COC(=O)/C=C(/C(=O)OC)C1=C(N2CCCC2)CC(C)(C)CC1=O 5518031 QEVMPNQWHLLUCC-FMIVXFBMSA-N 335.400 1.998 30 40 EDEB COc1ccc(CCN/C(N)=N\S(=O)(=O)c2ccccc2)cc1 15973961 QGROQGISPCUOIW-UHFFFAOYSA-N 333.413 1.531 30 40 EDEB Cc1cc(N2CCN(c3ccnc(C#N)c3)CC2)nc(N2CCCC2)n1 2086884743 RMHLZXIKTGDSGA-UHFFFAOYSA-N 349.442 1.979 30 40 EDEB N#Cc1nccnc1N1CCC[C@H](C(=O)N2CCC(F)(F)CC2)C1 2298183861 BMODNTXHSQPBTL-LBPRGKRZSA-N 335.358 1.822 30 40 EDEB CN(C)c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1 84538 VOWZRFDMRWYYRB-GZTJUZNOSA-N 328.397 1.825 30 40 EDEB C=CCn1c(=O)c(C(=O)NCC)c(O)c2cc(OC)c(OC)cc21 100643314 ULOOFEGQTDLBML-UHFFFAOYSA-N 332.356 1.660 30 40 EDEB C=C(Br)CNC(=O)C(=O)Nc1ccn(-c2ccccc2)n1 65595694 UILFBFPNRDCBFB-UHFFFAOYSA-N 349.188 1.836 30 40 EDEB CCOCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 14158092 YYPPOYUGIZXIGF-UHFFFAOYSA-N 325.390 1.132 30 40 EDEB CSc1ncccc1C(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1 225680982 DGXZFKYEXSFUCG-UHFFFAOYSA-N 326.381 1.562 30 40 EDEB CS(=O)(=O)N1CCN(c2cc(C#N)ccc2C(F)(F)F)CC1 97096726 AYWXVEZEVHWUBM-UHFFFAOYSA-N 333.335 1.659 30 40 EDEB CC[C@@H](CC#N)NC(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C 496889764 JVDKBSKLORWCOY-QWRGUYRKSA-N 327.381 1.251 30 40 EDEB CC(C)(C)OC(=O)NOCCOCCOCCOCCS 575419734 PUNYOZOKVXNUKH-UHFFFAOYSA-N 325.427 1.422 30 40 EDEB COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)c1OC 14230754 ZZGNURWZIHSPGL-CQSZACIVSA-N 327.344 1.712 30 40 EDEB CC(=O)N[C@@]1(c2nc(C)cs2)CCN(c2nccnc2C#N)C1 548006712 SQSHCQCMVXDVAS-HNNXBMFYSA-N 328.401 1.355 30 40 EDEB Cc1cc2nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)n2c(C)n1 32922589 HRPHJSAGOLNLIS-HNNXBMFYSA-N 332.433 1.888 30 40 EDEB C=CCOc1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1 23179363 IFQFMQSHECGWCY-UHFFFAOYSA-N 343.427 1.288 30 40 EDEB Cn1c(N[C@H]2CCC[C@H](C(F)(F)F)C2)c(C#N)c(=O)n(C)c1=O 23357310 BUSQGGXJVZISEZ-IUCAKERBSA-N 330.310 1.489 30 40 EDEB C=CCN1C(=O)/C(=C/Nc2ccc(NC(C)=O)cc2)C(=O)NC1=S 2285068 FHALWRAQBUIROU-UKTHLTGXSA-N 344.396 1.370 30 40 EDEB CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)O)c(OC)c1 107841289 DIKLPZBUQQYRDE-OMCISZLKSA-N 345.808 1.630 30 40 EDEB N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 4558338 ORZDOVXEOCHZNK-ZNMIVQPWSA-O 337.315 1.003 30 40 EDEB N#Cc1cc(NC(=O)N2CCN(C[C@H]3COCCO3)CC2)ccc1F 71911847 UQJXYVJJJRVCKJ-HNNXBMFYSA-N 348.378 1.262 30 40 EDEB COc1ccc(CN2C[C@@H](C(=O)N(C)C[C@H](C)C#N)CC2=O)cc1 69417392 XKBVAXZRZHGPRU-HIFRSBDPSA-N 329.400 1.662 30 40 EDEB C#CCN1CCC(C(=O)N(C)CC(=O)Nc2cccc(C)n2)CC1 69442764 BOHXTBHDORKIDM-UHFFFAOYSA-N 328.416 1.132 30 40 EDEB C=CCN(Cc1ccc(C#N)cc1)C(=O)NCCN1CCOCC1 69709122 LCACPTOTIVGVFJ-UHFFFAOYSA-N 328.416 1.588 30 40 EDEB C=CCn1c(C)nnc1S(=O)(=O)CC(=O)N[C@H]1CCCC[C@@H]1C 72289651 MWYWTRNJKZUNJS-AAEUAGOBSA-N 340.449 1.241 30 40 EDEB C#CCOc1ccc([C@@H](C)NC2CCN(CC(=O)NC)CC2)cc1 95420134 DCKJUQPUWNTHSC-OAHLLOKOSA-N 329.444 1.560 30 40 EDEB COC[C@](C)(O)CNC(=O)Nc1ccn(-c2cccc(F)c2C#N)n1 543771592 TXAFYEOXWUUXTL-MRXNPFEDSA-N 347.350 1.402 30 40 EDEB COCC(=O)N[C@H]1CC2(CCN(CC#N)CC2)Oc2ccccc21 96053082 OFGASIPVFSYFLC-HNNXBMFYSA-N 329.400 1.631 30 40 EDEB N#CC1(OCCS(=O)(=O)N2CCC(C3CC3)CC2)CCOCC1 1615586737 XZWVJWNGTDDEST-UHFFFAOYSA-N 342.461 1.528 30 40 EDEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1cccnc1 1431733 DANXXGIEOKYGMR-GFCCVEGCSA-N 338.367 1.659 30 40 EDEB C=CCNC(=O)CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3 2974437 KXJCZHRDMMWJGU-UHFFFAOYSA-N 347.396 1.870 30 40 EDEB CCn1c(/N=C/c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 101210794 ZOSZIJDJFYGJPQ-CAOOACKPSA-N 331.763 1.847 30 40 EDEB C/C(O)=C1/C(=O)C(=O)N([C@@H](C)C(=O)O)[C@@H]1c1ccc([N+](=O)[O-])cc1 101152741 DTWDNLMSUBHZBA-IJABRWKGSA-N 334.284 1.352 30 40 EDEB COC(=O)C(=O)[C@]1(c2ccccc2)C(=O)C(c2ccccc2)=C[C@@H]1O 1591673 KXQBOFWQKVZTIJ-JXFKEZNVSA-N 336.343 1.694 30 40 EDEB C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@@]3(O)[C@@H]1C5 101249069 UZHSEJADLWPNLE-KLIQENQMSA-N 327.380 1.301 30 40 EDEB CC(=O)Nc1cccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1 3535443 IAYMMZSLFRDXES-KRWDZBQOSA-N 331.372 1.856 30 40 EDEB C=CCn1c(SCC(=O)NC(=O)NC)nnc1-c1ccccc1 3517972 OHSIGAOXDSTJNQ-UHFFFAOYSA-N 331.401 1.679 30 40 EDEB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC2(C#N)CCCC2)c1C 39653365 LOAJJKQPGVGIKP-UHFFFAOYSA-N 331.372 1.944 30 40 EDEB CSc1ccc(/C=N/N2C(=N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 9577344 ZFUUPWACOYBMFP-QAZYUEIISA-N 341.483 1.892 30 40 EDEB C#CCN1CCCC[C@H]1C(=O)NCc1ccc(OCCN(C)C)cc1 69264968 ZESMXKMRBZATEI-IBGZPJMESA-N 343.471 1.731 30 40 EDEB Cc1cnn(C[C@H]2CCCN2C(=O)CN(C)c2ccc(C#N)cn2)c1 70040272 CZWHLXRSDZSMOQ-MRXNPFEDSA-N 338.415 1.586 30 40 EDEB N#Cc1ccnc(N2CCN(Cn3cc(Br)cn3)CC2)c1 71833137 CXDUDYFDIFTEEH-UHFFFAOYSA-N 347.220 1.692 30 40 EDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1C[C@H](C)[C@H](N(C)C)C1 76051549 CEKCTJWKSVZUMJ-SUMWQHHRSA-N 331.464 1.755 30 40 EDEB O=[N+]([O-])c1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(O)c([N+](=O)[O-])c1 409072899 UFTRPYBXJQGOCD-MKMNVTDBSA-N 348.231 1.958 30 40 EDEB Cc1ncc(CN2CCN(/C(O)=N/[C@@H](C)c3cn[nH]c3)CC2)s1 328805244 HNIAFBCJYRSYDN-NSHDSACASA-N 334.449 1.967 30 40 EDEB C[C@@H]1CN([C@H](C)CNS(=O)(=O)c2ccc(C#N)cc2)C[C@@H](C)O1 26841005 CDIJGVHKPXYSSX-MGPQQGTHSA-N 337.445 1.334 30 40 EDEB O=C(OCC1=Cc2ccccc2S1(=O)=O)ON1C(=O)CCC1=O 2384235 XBVMGLSMCWWRLS-UHFFFAOYSA-N 337.309 1.032 30 40 EDEB CN(C)/C=C(\C=[N+](C)C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] 105596122 ILHXRLVSEQTRTG-UHFFFAOYSA-N 338.300 1.657 30 40 EDEB N#Cc1c[nH]c(C(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1 95446077 WCLZTLRCIFQTHM-UHFFFAOYSA-N 334.383 1.721 30 40 EDEB N#Cc1cccc(S(=O)(=O)Nc2cccnc2-n2cccn2)c1 72275935 HHVHNEYVDKBGFU-UHFFFAOYSA-N 325.353 1.940 30 40 EDEB C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCC(OCCN(C)C)CC1 72280920 OWLCEFUEMQLMTF-OAHLLOKOSA-N 344.459 1.928 30 40 EDEB C/N=C(\NCC#Cc1ccccc1)N[C@@H]1CCCN(C(=O)OC)C1 95964616 ABOIGWKSQACOMT-MRXNPFEDSA-N 328.416 1.434 30 40 EDEB C=CCc1cc(C(=O)N2CCN(CCO)CC2)cc(OC)c1OC 75572227 CBLSUENRTFSBJV-UHFFFAOYSA-N 334.416 1.182 30 40 EDEB C#CCCN1CCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N2CCCC2)CC1 78999632 VREUQYCWHBBKGF-ZWKOTPCHSA-N 345.487 1.583 30 40 EDEB N#Cc1cc(Br)ccc1N1CC[C@](O)(Cn2ccnn2)C1 585788508 FEZISDFUYJGRKS-CQSZACIVSA-N 348.204 1.554 30 40 EDEB N#Cc1cccc(S(=O)(=O)NCCc2nnc3ccccn23)c1 12859552 MNMPVHWEAISNSW-UHFFFAOYSA-N 327.369 1.122 30 40 EDEB C=CCNC(=O)CN(CC)S(=O)(=O)c1cc(F)ccc1OC 13581112 YVHFNUPZNHFICL-UHFFFAOYSA-N 330.381 1.147 30 40 EDEB COc1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1 118684 XELHUZOCSHBHHM-UHFFFAOYSA-N 348.362 1.648 30 40 EDEB Cn1nnnc1-c1cccc(NCC(=O)NC2(C#N)CCCC2)c1 25705270 QRJHMQNSSWULOA-UHFFFAOYSA-N 325.376 1.242 30 40 EDEB COc1ccccc1NC(=O)/C(=C/NC(=S)C(N)=S)C(C)=O 104305472 FKEAMLDWEGEDEQ-VQHVLOKHSA-N 337.426 1.310 30 40 EDEB N#Cc1ccc(OCCN2C(=O)c3ccccc3S2(=O)=O)cc1 11342704 QNKYYIOOCQTHGD-UHFFFAOYSA-N 328.349 1.782 30 40 EDEB N#C[C@H](NC(=O)CNC(=O)c1ccc(Br)cc1)C1CC1 97163129 YVPMIUUZXIHTPA-LBPRGKRZSA-N 336.189 1.597 30 40 EDEB CCOC(=O)N[C@H](/C(O)=N/S(=O)(=O)c1cccnc1)C(C)C 48532793 OGNLRCIUGSQOPY-NSHDSACASA-N 329.378 1.498 30 40 EDEB Cc1nc(CN2CCC[C@H](NCCOc3ccc(C#N)cc3)C2)no1 69739685 KIICESIENSQPDP-INIZCTEOSA-N 341.415 1.883 30 40 EDEB Cc1nnc(N2CCN(c3ccc4nnc(C)n4n3)CC2)c(C#N)c1C 69848236 KVLKUVZBZJCFRN-UHFFFAOYSA-N 349.402 1.038 30 40 EDEB C=CCN/C(=N/Cc1ccc(OC)c(OC)c1OC)N1CCOCC1 72272450 DLWLYYLZMYHNAY-UHFFFAOYSA-N 349.431 1.676 30 40 EDEB C=CCO[C@@H]1CCN(C(=O)Cc2ccccn2)[C@H]1Cc1cnn(C)c1 306123281 AIZSFMLPXVKOMX-ZWKOTPCHSA-N 340.427 1.772 30 40 EDEB COC(=O)[C@]1(P(=O)(OC)OC)C(=O)ON1Cc1ccccc1 98073689 VKMRIJKUOMQXIJ-ZDUSSCGKSA-N 329.245 1.316 30 40 EDEB C=CCOC[C@@H]1CN(C(=O)Cc2ccccn2)Cc2nnn(CC)c21 96045543 NCXLURDHPUVFIT-AWEZNQCLSA-N 341.415 1.564 30 40 EDEB CC1(C)[C@@H](NC(=O)CNc2ccc(C#N)cc2)C[C@@H]1N1CCOCC1 585126532 BJIICXOKIODWIF-IRXDYDNUSA-N 342.443 1.586 30 40 EDEB CN1CCN(c2ccc(C(F)(F)F)cc2C/N=C(\N)N(C)C)CC1 252480912 CGFWXRLMQXTEQB-UHFFFAOYSA-N 343.397 1.834 30 40 EDEB N#C[C@@H]1CC[C@H](NC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)C1 1615045270 NQZZONQRVJMUOL-CJNGLKHVSA-N 344.390 1.985 30 40 EDEB N#Cc1cccc(S(=O)(=O)NCCCN2CCCCCC2=O)c1 40485761 LANAFUAMVINTKC-UHFFFAOYSA-N 335.429 1.629 30 40 EDEB CN1C(=O)N[C@](C)([C@@H]2CCCN(Cc3ccc(C#N)cc3)C2)C1=O 76059409 PVLGUKBFIBFKHV-CRAIPNDOSA-N 326.400 1.711 30 40 EDEB CN1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2C(N)=O)C1 4087115 OMTNSLXHXSCCLN-UHFFFAOYSA-N 340.408 1.959 30 40 EDEB CCc1ccc(-n2nc(C(=O)[C@@H](C#N)C(=O)NC)c3c2CCC3)cc1 101017706 YXNJKGPCTINLFT-OAHLLOKOSA-N 336.395 1.992 30 40 EDEB COc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CCC#N)CC3)c2c1 20715981 RECPKQRYNJJAOD-QGZVFWFLSA-N 342.399 1.833 30 40 EDEB Cc1nc([C@H]2CCCN2C[C@@H](O)COc2ccc(C#N)cc2)no1 108072882 DYVWMDZVNJROQQ-GDBMZVCRSA-N 328.372 1.827 30 40 EDEB Cn1cc(C#N)cc1C(=O)Nc1ccc(CN2CCOCC2)cn1 95443704 DUADKULVSBSCNO-UHFFFAOYSA-N 325.372 1.376 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCN(c3nccs3)CC2)c1 12773113 NQWOZNVUWSSOKY-UHFFFAOYSA-N 334.426 1.526 30 40 EDEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccco1 9375087 LHVXPGKERQLWFG-MRPLLJTBSA-N 330.340 1.856 30 40 EDEB C=CCn1c(SCc2nc(N)nc(N)n2)nc2sccc2c1=O 9514684 VXGLAELXLJPLFD-UHFFFAOYSA-N 347.429 1.286 30 40 EDEB COc1ccc(CN2C[C@H](C(=O)N(C)C[C@H](C)C#N)CC2=O)cc1 69417390 XKBVAXZRZHGPRU-UKRRQHHQSA-N 329.400 1.662 30 40 EDEB Cc1nc(C)n(C[C@H]2CCCN2CC(=O)Nc2sccc2C#N)n1 69490898 QVFWEVWIXYTXEO-CQSZACIVSA-N 344.444 1.931 30 40 EDEB C[C@H]1CN(Cc2ccccc2C#N)CCN1c1ccc2nncn2n1 69458651 POPBTMNKRSAONJ-AWEZNQCLSA-N 333.399 1.707 30 40 EDEB C=CCc1ccc(OCC(=O)NCC(=O)NC(C)(C)C)c(OC)c1 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1.844 30 40 EDEB CCOC(=O)C1=C(C)N/C(=N\C#N)N[C@H]1c1ccc([N+](=O)[O-])cc1 6206001 ACLCEDXCHRXAHO-ZDUSSCGKSA-N 329.316 1.503 30 40 EDEB C=CCNC(=O)c1c(O)c2cc(OC)c(OC)cc2n(CC=C)c1=O 100643316 JAWKLKFGWBRHGQ-UHFFFAOYSA-N 344.367 1.826 30 40 EDEB biogenic,in-vitro C[C@H](CNS(=O)(=O)c1ccc(C#N)c(Cl)c1)N1CCOCC1 40528119 HJGWKBFGKDWMJI-LLVKDONJSA-N 343.836 1.211 30 40 EDEB Cc1cccc(-c2noc(Cn3c(=O)c(C#N)cn(C4CC4)c3=O)n2)c1 32780022 WDZGBUAWFXTONT-UHFFFAOYSA-N 349.350 1.623 30 40 EDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)CCn2cccn2)CC1 65518122 PCRYVFQCOMVVMB-UHFFFAOYSA-N 340.387 1.359 30 40 EDEB N#CC(=N/Nc1[nH]cnc1C(N)=O)/C(O)=N/c1cccc(Cl)c1 5886354 AXTOUIFVYNLTMW-UKWGHVSLSA-N 331.723 1.742 30 40 EDEB COc1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 16741073 YYDKCTVTWITPBU-PMNAPUGNSA-N 340.426 1.317 30 40 EDEB N#Cc1cc([N+](=O)[O-])ccc1NCCNS(=O)(=O)c1ccccc1 24748097 IZHRERJHPGZBKC-UHFFFAOYSA-N 346.368 1.857 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 95915214 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C[C@H]1CN(CN2CC(=O)N(Cc3ccccc3C#N)C2=O)[C@H](C)CO1 78979626 AHPDJOUSGRXFBD-KGLIPLIRSA-N 342.399 1.389 30 40 EDEB N#Cc1ccc2nc(N3CCN([C@H]4CCNC(=O)CC4)CC3)ccc2c1 565345170 PUTMQGPESASDCD-QGZVFWFLSA-N 349.438 1.897 30 40 EDEB N#Cc1cn(Cc2nc(-c3ccccc3Cl)no2)c(=O)nc1O 504222160 DCCAIOBSKLWRBH-UHFFFAOYSA-N 329.703 1.572 30 40 EDEB CN1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)CC1 91028657 AEYNTARDEZJPTI-UHFFFAOYSA-N 347.362 1.903 30 40 EDEB C=C[C@H](O)C(=O)N1CCc2c(Br)cnc(N(C)C)c2C1 1615613827 CMWZMBWOVXQDBF-LBPRGKRZSA-N 340.221 1.342 30 40 EDEB CC(C)=NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1 575424964 WJEDBDHWRXGRSM-GFCCVEGCSA-N 330.431 1.260 30 40 EDEB CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1cccc(F)c1C#N 71893374 TUWOJRAZSUEQLG-ZDUSSCGKSA-N 325.365 1.450 30 40 EDEB C=CCN1CCOC[C@]2(C1)CN(Cc1cccc(OC)c1)CCO2 2055816016 AASZVOHLAAXVON-IBGZPJMESA-N 332.444 1.784 30 40 EDEB O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2O)cc1 1758575 RWTBLBUYJXPYAO-RIYZIHGNSA-N 337.313 1.318 30 40 EDEB 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814209 RUFHXPDITFBGSS-CYBMUJFWSA-N 327.262 1.796 30 40 EDEB C=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(C)ccc21 100874083 XYGFJODAYCROIJ-ZCXUNETKSA-N 343.408 1.774 30 40 EDEB CCc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1 55142523 BBTYXXKLAYWTNH-UHFFFAOYSA-N 335.367 1.315 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1csc(-c2ccc3c(c2)OCO3)n1 100700568 DFNPLIWRGQFQNL-SECBINFHSA-N 329.337 1.607 30 40 EDEB COc1cc(/C=C/C(=O)N(C)C[C@@H](C)C#N)ccc1OCC(N)=O 58341771 BEOGGRDTTIZWKS-PZBABLGHSA-N 331.372 1.191 30 40 EDEB COc1ccc(CCNC(=O)[C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1 2236530 KRRSPTKHCFBTPX-AWEZNQCLSA-N 342.395 1.497 30 40 EDEB C=CCNc1nc2c(c(=O)n(Cc3ccccc3F)c(=O)n2C)n1C 13739056 SXQSQIIMASKDGJ-UHFFFAOYSA-N 343.362 1.219 30 40 EDEB CC(C)NC(=O)CN(C)[C@@H](C)C(=O)Nc1ccc(C#N)c(Cl)c1 14187330 LNHREIIDRZFSMW-NSHDSACASA-N 336.823 1.995 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 5488742 BWVZMJNUGVSKPH-SWLSLZBESA-N 344.845 1.961 30 40 EDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 6849740 LUUWYZOPNTXYDD-UBQVSUSGSA-N 338.454 1.694 30 40 EDEB Cc1nc([C@@H](NS(=O)(=O)c2cc(C#N)ccc2C)C(C)C)n[nH]1 96454016 JNXSMTXFMXIJKJ-AWEZNQCLSA-N 333.417 1.969 30 40 EDEB N#Cc1ccc(N2CCC(NC(=O)N3CCC[C@H](CO)C3)CC2)nc1 67470252 RCPUHMQUJOXPGS-HNNXBMFYSA-N 343.431 1.336 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCN(Cc3ccoc3)CC2)cc1 95982357 GNYQCSKDVCRHJY-UHFFFAOYSA-N 331.397 1.658 30 40 EDEB CCS[C@@H]1CCC[C@@H](N/C(=N\C)NC[C@@H]2CN(C)CCN2C)C1 88864731 XNRSHQGLMCWUFD-BZUAXINKSA-N 341.569 1.462 30 40 EDEB Cc1ccc2cc(C#N)c(NCCNC(=O)CCC(=O)O)nc2c1 35312177 NASUZWKIDAXZQA-UHFFFAOYSA-N 326.356 1.808 30 40 EDEB S=C(N/N=C\c1ccc2c(c1)OCO2)N[C@@H]1CN2CCC1CC2 33794518 BPEIIYDBRUQBAO-RSQQOUAVSA-N 332.429 1.308 30 40 EDEB O=C(NCC#Cc1ccccc1)N[C@@H]1CC(=O)N(CC(F)(F)F)C1 96415192 PQAUHLSIJBFYFO-CYBMUJFWSA-N 339.317 1.501 30 40 EDEB C=C1[C@@H](C(=O)NCCc2ccco2)[C@H]1C(=O)NCCc1ccco1 585121678 VVJPAEWHVGSLBC-IYBDPMFKSA-N 328.368 1.692 30 40 EDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cc(C3CC3)on2)C1 225484235 BDDWPVFRWZBNLF-LBPRGKRZSA-N 339.355 1.897 30 40 EDEB Cc1noc(C)c1CCC(=O)NS(=O)(=O)c1ccc(C#N)cc1 42302853 NFLDSTMHGXNHBA-UHFFFAOYSA-N 333.369 1.601 30 40 EDEB CS(=O)(=O)N(CC(=O)NCc1cccs1)c1ccc(C#N)cc1 54251404 XTJBFQOPBPJEAJ-UHFFFAOYSA-N 349.437 1.702 30 40 EDEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCOC[C@H]1C 46442467 WIIQGKMXYUQBBM-LLVKDONJSA-N 327.388 1.398 30 40 EDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc([N+](=O)[O-])o1 100237599 VKYNYPBNPCWUIW-GGHJNLOOSA-N 327.296 1.575 30 40 EDEB CCOC(=O)c1c(NC(=O)Cn2cnc(C#N)n2)sc2c1CCC2 12791882 ICCJLPQOIDQNQT-UHFFFAOYSA-N 345.384 1.515 30 40 EDEB N#Cc1cc(CN2C[C@H](C(=O)NC3CCC3)[C@H]3OCC[C@H]32)ccc1F 108526699 UMQTZOYIQVHWAT-CGTJXYLNSA-N 343.402 1.955 30 40 EDEB CCOC(=O)[C@H]1CCCN(CC(=O)Nc2oc(C)c(C)c2C#N)C1 25948661 JQAZBSOHKSQGED-ZDUSSCGKSA-N 333.388 1.982 30 40 EDEB N#Cc1ccc(NCC(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1 65626266 JJDCWRSOZYBBCU-QGZVFWFLSA-N 328.416 1.293 30 40 EDEB CCO/C(O)=C(/C1=NC(=CC(=O)OC)C(=O)S1)[n+]1ccccc1 6758013 UNXBHNMXPNUFLN-UHFFFAOYSA-O 335.361 1.424 30 40 EDEB C=CCNC(=O)CN1CCN(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1 71858585 NIRKFAZLYGDCDW-UHFFFAOYSA-N 347.375 1.047 30 40 EDEB C#CCN(C(=O)CCc1cc(F)ccc1F)[C@H]1CCS(=O)(=O)C1 69528011 SGMMJLNQFOGMIA-AWEZNQCLSA-N 341.379 1.546 30 40 EDEB C=C[C@H](CC(=O)N1CCC(NS(C)(=O)=O)CC1)c1ccccc1 97022085 IGUJDHLGLREZRX-CQSZACIVSA-N 336.457 1.887 30 40 EDEB N#Cc1ccsc1N1CC[C@@H](N2CCN(CC(F)F)CC2)C1=O 83169792 PLPVMHDFLFLLAS-GFCCVEGCSA-N 340.399 1.608 30 40 EDEB Cc1onc(CC(=O)N2CCC[C@H]2c2ccc(N(C)C)nn2)c1C#N 591658467 WSCTWBAFMYLMDD-HNNXBMFYSA-N 340.387 1.617 30 40 EDEB CC/C=C(\C)[C@H](O)[C@@H](C)C(=O)NCC(=O)/C(C)=C/[C@@H](C)C(=O)O 1772591381 AQFDZTJTXSTJTC-GGAMGRCTSA-N 325.405 1.692 30 40 EDEB Cn1c(N2C[C@H]3CN(c4nccc(C#N)n4)C[C@@H]3C2)nc2ccccc21 1888881901 KZAYVDZBBYIHLM-ZIAGYGMSSA-N 345.410 1.808 30 40 EDEB CCOC(=O)/C(C(N)=O)=C(O)\C(O)=C\C(=O)c1ccc(Cl)cc1 100959331 AFHOETPUASYBPB-JFJOJTIFSA-N 339.731 1.825 30 40 EDEB CN1CC[C@@H](C(=O)N2CCCN(c3ccccc3C#N)CC2)CC1=O 46848912 UCHXEQDXEWWSRF-OAHLLOKOSA-N 340.427 1.465 30 40 EDEB C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 100067113 SEEGHKWOBVVBTQ-UKJRIFTCSA-N 330.380 1.912 30 40 EDEB biogenic,in-vitro C=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 8394896 ZCDLBKRFQZZBDC-JTQLQIEISA-N 331.401 1.682 30 40 EDEB C[C@H](Cn1cncn1)NS(=O)(=O)c1ccc(C#N)cc1Cl 97053955 KNVOAIMVTIKFCN-SECBINFHSA-N 325.781 1.170 30 40 EDEB Cn1cc([C@@H]2CSCCN2S(=O)(=O)c2cccc(C#N)c2)cn1 190529643 IHOALOPYPWVUHO-HNNXBMFYSA-N 348.453 1.771 30 40 EDEB N#C[C@]1(NC(=O)c2cc(F)cc(N3CCOCC3)c2)CCSC1 597031195 PLHPHROZISJZDI-MRXNPFEDSA-N 335.404 1.791 30 40 EDEB COC(=O)c1ccc(S(=O)(=O)N(CCC#N)C[C@H]2CCOC2)o1 71185134 GFNJSKPLHOFJCX-LLVKDONJSA-N 342.373 1.007 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCO[C@H](C(=O)N3CCSCC3)C2)n1 1889096018 FPBZYSJGVNRQIF-HNNXBMFYSA-N 346.456 1.351 30 40 EDEB N#Cc1ccc(CN2CCCN(C(=O)CCn3cccn3)CC2)cc1 42721930 USEVHLNVBDSVEO-UHFFFAOYSA-N 337.427 1.879 30 40 EDEB C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1 56140037 QHLUAAIRPAYGBH-LBPRGKRZSA-N 349.861 1.704 30 40 EDEB CC/N=C(/NCc1noc(C)n1)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 108485596 IUIKNACOEHKIHZ-JYJNAYRXSA-N 346.479 1.650 30 40 EDEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1OC 11990350 GTVKBIQIADNFCK-HNNXBMFYSA-N 327.344 1.712 30 40 EDEB C=CCn1c(SCC(=O)NCCCOC)nnc1-c1cccnc1 14018152 GUSVDJKCSQPHMG-UHFFFAOYSA-N 347.444 1.771 30 40 EDEB Cc1cnn(C[C@H](C)NCC(=O)N(C)Cc2cc(C#N)ccc2F)c1 71874983 PGFXXZVUXYDAEC-AWEZNQCLSA-N 343.406 1.839 30 40 EDEB N#Cc1cnc(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nc1N 7461937 DLRKZKFFYMSJKI-UHFFFAOYSA-N 348.319 1.709 30 40 EDEB C=CCNC(=O)Cn1nc(C2CC2)c2cnn(-c3ccccc3)c2c1=O 36665079 OCMCNFFQWDCIDT-UHFFFAOYSA-N 349.394 1.762 30 40 EDEB CN1/C(=C(/O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O 87724780 LDJVNWFKNMYYNT-FYWRMAATSA-N 331.353 1.738 30 40 EDEB in-vitro CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(OC)cc3)[C@@]12C#N 19857690 UFUMKBVNIAIPLX-DJIMGWMZSA-N 340.383 1.910 30 40 EDEB COCc1nsc(N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)n1 1889090965 DPLDWTHJOJEAIC-STQMWFEESA-N 342.428 1.666 30 40 EDEB Cc1noc(C)c1C(=O)N1CCCN(c2ncccc2C#N)CC1 55742362 DSQFIODFOZUTBG-UHFFFAOYSA-N 325.372 1.911 30 40 EDEB N#Cc1cccc(CNC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)c1 44908890 SRWGPYGTCYQRRR-QGZVFWFLSA-N 347.378 1.295 30 40 EDEB CCOC(=O)C1=C(C)N/C(=N\[N+](=O)[O-])N[C@H]1c1ccc([N+](=O)[O-])cc1 107760343 LZQTWWJTBDHWNJ-LBPRGKRZSA-N 349.303 1.214 30 40 EDEB CN(CC1CC1)C(=O)CN1CC[C@@H](CNc2ncccc2C#N)C1 65477976 ZOWMPGAWJJTTPO-HNNXBMFYSA-N 327.432 1.555 30 40 EDEB C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C 4487091 FVZQHQACICUCOT-UHFFFAOYSA-N 338.429 1.461 30 40 EDEB N#Cc1ccc(NC(=O)COCC(=O)NCCc2ccccc2)cc1 19823378 LZLRWTLWCBYRSY-UHFFFAOYSA-N 337.379 1.872 30 40 EDEB CC[C@H](O)CN1CCN(C(=O)[C@@H](C)Oc2ccccc2C#N)CC1 71881801 SBOCOAXSVTZDEI-ZBFHGGJFSA-N 331.416 1.241 30 40 EDEB Cn1ccnc1CN1CCN(CCOc2cccc(C#N)c2)CC1 69348590 CMHCFBCBROVXCK-UHFFFAOYSA-N 325.416 1.488 30 40 EDEB C=CCc1ccccc1OC[C@H](O)CN1C(=O)[C@H]2CCCN2C1=O 44891906 YZDFTIVKHZCMHO-HUUCEWRRSA-N 330.384 1.581 30 40 EDEB C[C@H](O)[C@H]1CCN(C(=O)N[C@H]2CCCN(c3ccccc3C#N)C2)C1 225577442 GQZKXJVQWMBWKS-XIRDDKMYSA-N 342.443 1.939 30 40 EDEB C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@@H]2O 257517729 PXLVZESUZUOWAJ-VYKGGPNJSA-N 348.439 1.405 30 40 EDEB biogenic N#Cc1cccc(CN2CCO[C@@H](C(=O)N3CCSCC3)C2)c1 1888857205 IVILAEQNWHDLCB-MRXNPFEDSA-N 331.441 1.334 30 40 EDEB C=CCn1c(C)c(C)n2c3c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c3nc12 4314397 UMSAXDFSRXEZJK-LLVKDONJSA-N 343.387 1.102 30 40 EDEB Cc1cc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@H]3C2)n2nccc2n1 2086865319 JVYHFPXQNPGXCJ-HZPDHXFCSA-N 345.410 1.877 30 40 EDEB CC(=O)N(Cc1ncc(C)o1)[C@H]1CCN(C[C@@H](C#N)CCC#N)C1 107505714 CSUFRXAXFSMBBQ-CVEARBPZSA-N 329.404 1.849 30 40 EDEB C[C@@H](C(=O)Nc1ccccc1C#N)N(C)CC(=O)NCc1ccco1 10127239 BGDRMIUQWNKVTM-ZDUSSCGKSA-N 340.383 1.726 30 40 EDEB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NC1(C#N)CCCCC1)C2=O 5168084 KGUPEWDANZNQJX-FZKQIMNGSA-N 346.431 1.830 30 40 EDEB C#CCn1cc(CN(C)C(=O)NCc2cn(-c3ccccc3)nn2)cn1 95418673 SGRRJNKQTRAUMU-UHFFFAOYSA-N 349.398 1.439 30 40 EDEB COc1ccc(OC)c(N/N=C2/C(=O)N(c3ccccc3)N=C2N)c1 5910574 HWWHRJBXKKVLLG-HMMYKYKNSA-N 339.355 1.791 30 40 EDEB Cc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c(C#N)c1C 7384489 YGEYYZVRFNDEOF-UHFFFAOYSA-N 340.339 1.142 30 40 EDEB N=C1NN(C(=O)c2ccncc2)C(=N)/C1=N\Nc1ccc(F)cc1 16949210 RTGUPHPNNYTKOX-XFSDFTGJSA-N 325.307 1.604 30 40 EDEB CCOC(=O)c1nc[nH]c1N/N=C(\C#N)C(=O)Nc1cccc(C)c1 18182681 GQVKKJSYZGUQSR-CIAFOILYSA-N 340.343 1.825 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@@H]1CCN(C2CCN(C)CC2)C1 89791176 MCTFMOLRKFVCNN-MJGOQNOKSA-N 349.523 1.141 30 40 EDEB O=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1/C=N/Cc1ccccn1 408526940 ICUONCOLBOVDDP-NJDFMEINSA-N 340.314 1.691 30 40 EDEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCC(=O)O 409074002 PCBLIQNSPUQZOK-CAOOACKPSA-N 346.299 1.908 30 40 EDEB COC(=O)CS[C@H]1CCN(C(=O)CCc2ccc(C#N)cc2)C1 217561929 JCNZOADFKALTSN-HNNXBMFYSA-N 332.425 1.998 30 40 EDEB C=CCn1c(SCC(=O)N(C)C)nc2cc(C(=O)O)ccc2c1=O 2664352 SCPPWZGCMFFJTL-UHFFFAOYSA-N 347.396 1.461 30 40 EDEB C[C@@](C#N)(NC(=O)COC(=O)Cc1noc2ccccc12)C1CC1 7864820 VCVNUIDPYAZICM-KRWDZBQOSA-N 327.340 1.722 30 40 EDEB N#CCc1ccc(OCC(=O)N2CCC[C@H](n3cncn3)C2)cc1 72234973 NSMUSOCVALNBDG-HNNXBMFYSA-N 325.372 1.587 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(Cc2nnc(-c3ccccc3C)o2)c1 84247716 CGNNJIUNORCNTH-UHFFFAOYSA-N 348.362 1.618 30 40 EDEB C#CCN1CCN(Cc2ccc(S(=O)(=O)C(F)F)cc2)CC1 89945771 YPVVICJEITZCCU-UHFFFAOYSA-N 328.384 1.434 30 40 EDEB CN([C@@](C)(C#N)C1CC1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 194811697 GOFCWGWCFGXIMX-INIZCTEOSA-N 348.428 1.190 30 40 EDEB N#Cc1cccc(N2C[C@@]3(CCN(C(=O)[C@H]4CCCO4)C3)CC2=O)c1 96238915 QIHQYTBJNJOCEW-APWZRJJASA-N 339.395 1.693 30 40 EDEB C=CCO[C@H]1CCN(C(=O)c2cccnc2)[C@H]1Cc1cnn(C)c1 96200675 VIJAWTNWHNVUON-IRXDYDNUSA-N 326.400 1.844 30 40 EDEB C[C@H]1CN(C(=O)Cn2cc(Nc3ccc(C#N)cn3)cn2)C[C@H](C)O1 78369236 GOISCMKHRXBXLJ-STQMWFEESA-N 340.387 1.529 30 40 EDEB CC(=O)Nc1ccc(/C=N/NC(=S)N[C@H]2CN3CCC2CC3)cc1 1657143 HYRFGBGTRZFUDR-HKJBKDEOSA-N 345.472 1.537 30 40 EDEB COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S1 21132710 KIJPITMWIDKVQK-ZDUSSCGKSA-N 349.412 1.452 30 40 EDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 285954 AULAOHUJTRKVAY-CYBMUJFWSA-N 334.284 1.052 30 40 EDEB N#CC(C#N)=c1s/c(=C\c2cccc([N+](=O)[O-])c2)c(=O)n1C1CC1 10296720 TVVIMGZJSIYJMD-AUWJEWJLSA-N 338.348 1.180 30 40 EDEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCN([C@@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)CC1 100964866 ZFLXSLATCBJNTA-ZAZHQFTBSA-N 332.448 1.861 30 40 EDEB C#CC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2 101125103 JQICIHDXPAIITB-OQQQQCELSA-N 344.431 1.050 30 40 EDEB Cc1cc(C)n2nc(SCC(=O)N[C@](C)(C#N)C(C)C)nc2n1 3411937 XFZYAELRZPYZBP-OAHLLOKOSA-N 332.433 1.888 30 40 EDEB Cc1nc(C)n(C[C@H]2CN(Cc3ccc(F)cc3C#N)CCO2)n1 72253550 LUXDANOSNNSDSA-QGZVFWFLSA-N 329.379 1.807 30 40 EDEB C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1 4317981 MFJLBTPMNGBKQX-UHFFFAOYSA-N 325.372 1.264 30 40 EDEB CCn1ncc(Cl)c1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1 6556047 HNYDONACIJTAFX-UHFFFAOYSA-N 337.723 1.942 30 40 EDEB Cc1ccc(C(=O)NCc2ccoc2C)cc1S(=O)(=O)NCC#N 71889007 KZNREXXEFUZLTD-UHFFFAOYSA-N 347.396 1.628 30 40 EDEB C[C@H](OCC1CC1)/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCO2 71830723 SJXWKCFFQVYKHS-JTQLQIEISA-N 341.385 1.918 30 40 EDEB Cc1nn(C)c(Cl)c1CN(CCC#N)CCN1CCOCC1 89512434 FTSCFTKQUWLECH-UHFFFAOYSA-N 325.844 1.430 30 40 EDEB C#CCOc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O 408801802 BUCLRTKNHAEJSK-UHFFFAOYSA-N 349.140 1.211 30 40 EDEB C=CCNC(=O)CN(CC)S(=O)(=O)c1ccc(OCC)c(C)c1 39986156 HEFRXQHLLYNVEV-UHFFFAOYSA-N 340.445 1.707 30 40 EDEB CC(C)(C)OC(=O)N1CCN(c2ncccc2C#N)[C@H](C(=O)O)C1 72202851 ULLZSPOIOWJPPH-LBPRGKRZSA-N 332.360 1.464 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CC[C@@H](Oc3cnccn3)C2)cc1 225797407 FFVHHVRPTQFZIZ-CYBMUJFWSA-N 330.369 1.190 30 40 EDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C#N)CO 225642105 YNXXMMKKIFNSKV-IJLUTSLNSA-N 330.203 1.462 30 40 EDEB C/N=C(/NCCSc1ccc(Cl)cc1)NCc1nncn1C 195530321 HOVBFKZZIQMPCL-UHFFFAOYSA-N 338.868 1.926 30 40 EDEB CN1CCC[C@@H](CN(C)CCS(=O)(=O)c2ccc(C#N)cc2)C1 81513528 LWJGHPYJHUADPI-MRXNPFEDSA-N 335.473 1.606 30 40 EDEB COc1ccc(CN2CCC3(CC2)C(=O)N(CC#N)CCN3C)cc1 96050088 IEMUBCIHVMRNQO-UHFFFAOYSA-N 342.443 1.327 30 40 EDEB N#Cc1ccc(O[C@H]2CCN(S(=O)(=O)[C@@H]3C[C@@H]4CC[C@H]3C4)C2)nc1 333149713 KLVRPDQUWBRVLG-SYAUCNOPSA-N 347.440 1.925 30 40 EDEB Cc1cc(C#N)cc(NCC[C@](O)(c2nccn2C)C(F)(F)F)n1 330031743 CPLNOIQCXAHGGN-AWEZNQCLSA-N 339.321 2.247 30 40 EDEB CC(C)=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1 44053 MJNGOIJDOCNEIS-UHFFFAOYSA-N 340.387 1.588 30 40 EDEB C[C@@H](CNS(=O)(=O)c1ccc(C#N)c(Cl)c1)N1CCOCC1 40528118 HJGWKBFGKDWMJI-NSHDSACASA-N 343.836 1.211 30 40 EDEB COC(=O)C1=C(C(C)=O)[C@@H](c2ccccc2OC)N2NN=NC2=N1 3634037 WYMPDOIJPJWNDR-CYBMUJFWSA-N 329.316 1.309 30 40 EDEB C=CCNC(=O)[C@@H](C)Sc1nnnn1-c1cc(OC)ccc1OC 58289888 CLWDEBQRUDIPDZ-SNVBAGLBSA-N 349.416 1.462 30 40 EDEB CN(CC(=O)NCc1ccccc1-n1cccn1)c1ccc(C#N)cn1 58282300 ZWFUDIFCZHIDHW-UHFFFAOYSA-N 346.394 1.892 30 40 EDEB Cc1ccc([C@@H](CNC(=O)N(C)C[C@@H](C)C#N)N2CCOCC2)o1 44967264 PKCXGPOCQNODEY-DZGCQCFKSA-N 334.420 1.762 30 40 EDEB N#Cc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1 2619618 ZRCJRJYWUXDUQX-UHFFFAOYSA-N 326.356 1.751 30 40 EDEB C[C@@H]1CCCCN1C(=O)CN1CCN(c2ccc(C#N)cn2)CC1 12887212 SXNBVCZIVGLTFA-OAHLLOKOSA-N 327.432 1.476 30 40 EDEB N#CCc1ccc(OC[C@H](O)CN2C(=O)CC3(CCCC3)C2=O)cc1 24101888 GIECVGGZGWVXCE-OAHLLOKOSA-N 342.395 1.812 30 40 EDEB Cn1cc([C@@H]2C[C@H]2C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cn1 71830647 XNLYJTOBWQBFDT-JKSUJKDBSA-N 336.399 1.139 30 40 EDEB CC/N=C(/NCCc1nc(C)no1)NCc1ccc(OC)c(OC)c1 72283455 GLNQUYDZYGAAAQ-UHFFFAOYSA-N 347.419 1.693 30 40 EDEB CN([C@H]1C[C@@H](C(=O)O)C1)S(=O)(=O)c1ccc(C#N)c(Cl)c1 530143994 WRLBHKCUYYMDGP-AOOOYVTPSA-N 328.777 1.695 30 40 EDEB COCCN1C[C@H](C(=O)[C@H](C#N)c2nc3ccccc3o2)CC1=O 78442130 IHUNVZPOTDLYJU-NEPJUHHUSA-N 327.340 1.499 30 40 EDEB CCCOc1ccc(OCC(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 585145576 WKFJBYAPYSRCPV-UHFFFAOYSA-N 325.328 1.959 30 40 EDEB COCCN1C(=O)N[C@@H]2CN(CCOc3ccccc3C#N)CC[C@@H]21 585655552 VYLCGUFLBRNXHD-CVEARBPZSA-N 344.415 1.052 30 40 EDEB COCCN(C[C@H](O)C(F)(F)F)C(=O)CNc1ccc(C#N)cc1 594380971 XNXXPPUBKGLAKY-ZDUSSCGKSA-N 345.321 1.368 30 40 EDEB CCOC(=O)/C(C(=O)c1ccc(OC)cc1)=C(\N)NCc1ccco1 100154994 QDFSDFMUQDJTTG-BMRADRMJSA-N 344.367 1.994 30 40 EDEB NC1=C([N+](=O)[O-])[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)O1 481907 XSNBBAJPQBFRFS-ZDUSSCGKSA-N 330.296 1.941 30 40 EDEB C[C@H](C#N)CN(C)C(=O)NC[C@H](c1cccs1)N1CCOCC1 43100658 PPPWQWORJJTZBE-ZIAGYGMSSA-N 336.461 1.922 30 40 EDEB CN(C(=O)CSc1nc2ncccn2n1)C1(C#N)CCCCC1 10074291 HDRGZBYQWFSLTI-UHFFFAOYSA-N 330.417 1.901 30 40 EDEB N#Cc1ccnc(N2CCN(C(=O)NCCCn3cccn3)CC2)c1 44968390 BPFXSVBCKULXQF-UHFFFAOYSA-N 339.403 1.072 30 40 EDEB N#CC1(NC(=O)CN2CCN(C(=O)C3CCCC3)CC2)CCCC1 29662032 XPXKVKNWVUYTSU-UHFFFAOYSA-N 332.448 1.273 30 40 EDEB CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)NC2(C#N)CCC2)C1 65553256 AONFUKWLLUMPNF-OAHLLOKOSA-N 340.383 1.747 30 40 EDEB Cc1nnc(S)n1/N=C/c1ccc(I)o1 408845466 HBLOSNQAJUIEKQ-ONNFQVAWSA-N 334.142 1.955 30 40 EDEB C=CCN(CC(=O)OCC)c1cc(C(F)(F)F)nc2ncnn12 95443197 XOKVFYYSFMSLSI-UHFFFAOYSA-N 329.282 1.699 30 40 EDEB C[C@@H](Oc1cccc(C#N)c1)C(=O)NCCC(=O)Nc1ccncc1 69844012 HXILHARSAVCNLB-CYBMUJFWSA-N 338.367 1.866 30 40 EDEB CS(=O)(=O)NCCC/N=C/c1cc(Br)ccc1O 28185568 SWFIXRSPRFHZQO-MDWZMJQESA-N 335.223 1.513 30 40 EDEB N#Cc1c[nH]c(SCC(=O)Nc2cccc(C(=O)O)c2)nc1=N 408600031 RNQOORGOOHOVSQ-UHFFFAOYSA-N 329.341 1.190 30 40 EDEB COCCS(=O)(=O)/N=C(\O)c1ccc(OC[C@@H]2CCCO2)cc1 78986287 LORWLHKSVXJOHR-AWEZNQCLSA-N 343.401 1.525 30 40 EDEB CSCC[C@H](NC(=O)Cc1ccccc1)/C(O)=N/S(C)(=O)=O 79029102 QRGDBRWFDYQVQR-LBPRGKRZSA-N 344.458 1.383 30 40 EDEB CC/N=C(/NCCn1cccc1)N[C@H]1CCN(CC(F)(F)F)C1 97229869 ARIFZVLOASUEDF-ZDUSSCGKSA-N 331.386 1.680 30 40 EDEB N#Cc1ccc(NCC(=O)N2CCC[C@@H](C(=O)NC3CC3)C2)cc1 51443659 AQSCEOQQOVOQJM-CQSZACIVSA-N 326.400 1.487 30 40 EDEB C=CCNC(=O)CSc1nnc2c3cc(OC)ccc3n(C)c2n1 4856449 BKLUJFNJGSVVCV-UHFFFAOYSA-N 343.412 1.919 30 40 EDEB C#CCNC(=O)[C@H](CCSC)NC(=O)c1ccc2ccccc2n1 58343900 IOPAZJCQBQNXJG-INIZCTEOSA-N 341.436 1.836 30 40 EDEB CC(/C=N\NC(=S)SCc1ccccc1)=N/NC(N)=S 104191996 UTRNXMRQJSRDEF-VHACCUCUSA-N 325.488 1.989 30 40 EDEB C[C@@H](NC(=O)N1CCN(c2cnccn2)CC1)c1ccc(C#N)cc1 47051440 CWYGIYZMGMHZAT-CQSZACIVSA-N 336.399 1.941 30 40 EDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC[C@@H]1CN2CCC[C@H]2CO1 61650453 MZBOFRLZDYXZSZ-JLJPHGGASA-N 329.400 1.305 30 40 EDEB Cc1cnn(CC(=O)N2CCN([C@@H](C#N)C3CCCCC3)CC2)c1 71830306 HRZFQCHVHVNGQZ-KRWDZBQOSA-N 329.448 1.808 30 40 EDEB Cc1ccc(C)c(S(=O)(=O)NCCN=C(N(C)C)N(C)C)c1 97001237 WHMJURZIKJUZOS-UHFFFAOYSA-N 326.466 1.061 30 40 EDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1O 409408131 PMTFQRJVSMZDEW-WTTBSCSTSA-N 327.296 1.441 30 40 EDEB C[C@@H]1CC(=O)C2=C(CC[C@@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@]23O)C1 35458915 UTAIBCIOWTVUDJ-INFFMGMBSA-N 344.363 1.174 30 40 EDEB biogenic,in-vitro CCN(C[C@H](C)C#N)C(=O)Cn1cc(I)cn1 96413722 QHSWXXRVFAVENG-SECBINFHSA-N 346.172 1.496 30 40 EDEB COCc1nc2n(n1)C[C@H](NC(=O)C(=O)/C=C/c1ccccc1)CC2 1615613507 IQRVXTOJNXCRHJ-RCQQVGEISA-N 340.383 1.138 30 40 EDEB C=CCNC(=O)[C@H](C)N(C)CCCCN(C)[C@@H](C)C(=O)NCC=C 70039851 WDLMLIBBUUNMAE-HOTGVXAUSA-N 338.496 1.012 30 40 EDEB Cc1cnc(C(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)cn1 1776000863 NKOIWSPRDKRBCU-OAHLLOKOSA-N 337.383 1.983 30 40 EDEB CCc1nnc(NCCCCN2CCN(C)CC2)c(C#N)c1CC 95411918 AYXOJHPHPIGOMT-UHFFFAOYSA-N 330.480 1.913 30 40 EDEB CCOC(=O)C(=N/Nc1cc(C)cc(C)c1)/C(C)=N/NC(N)=S 16951975 MZLHVIYYASRXEN-IIIPZEARSA-N 335.433 1.844 30 40 EDEB N#Cc1nccnc1N1C[C@H]2CCC[C@]2(COc2ncc(F)cn2)C1 1888843969 JHJYRDAAVOQMPL-SJKOYZFVSA-N 340.362 1.963 30 40 EDEB Cn1cc(C(=O)N2CCC(COCc3ccc(C#N)cc3)CC2)nn1 206599686 VFXQROBRELEJLD-UHFFFAOYSA-N 339.399 1.756 30 40 EDEB CC1(C)CC(NC(=O)NCCNc2ncccc2C#N)CC(C)(C)N1 42910009 VONLYIZNFVTFBQ-UHFFFAOYSA-N 344.463 1.974 30 40 EDEB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O)C1CC1 58193045 PABUXPAMGWWOBX-ADLMAVQZSA-N 340.383 1.240 30 40 EDEB C=CCN(C(=O)c1ccn(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 58279136 WPMPBMIDLQTNHC-HNNXBMFYSA-N 345.424 1.688 30 40 EDEB Cn1nnnc1-c1cccc(NCC(=O)NC2(C#N)CCCCC2)c1 44911120 ZOMLVDDMXAMTRI-UHFFFAOYSA-N 339.403 1.632 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)[C@H](C)Oc1cccc(Br)c1 102708197 WIKHGWRNVMVVJQ-GZMMTYOYSA-N 325.162 1.671 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1Cl 48286759 BYDOZBXFTUFFHM-UHFFFAOYSA-N 343.836 1.212 30 40 EDEB CC(C)Cc1nc(N2CCN(CC(N)=O)CC2)c(C#N)c2c1CCC2 6764335 MYUJYBPPMLGLEN-UHFFFAOYSA-N 341.459 1.248 30 40 EDEB Cc1ccc(NC(=O)COc2ccccc2C#N)cc1S(N)(=O)=O 8010089 AIRWNKBYPXGKNH-UHFFFAOYSA-N 345.380 1.532 30 40 EDEB Cc1n[nH]c([C@@H]2CN(C(=O)[C@@H](C)Oc3cccc(C#N)c3)CCO2)n1 72299539 ICQKRVODLFSBJT-ABAIWWIYSA-N 341.371 1.352 30 40 EDEB Cc1csc(CN/C(=N/C2CC2)NC[C@@H](O)COCC2CC2)n1 84268319 QBTIZMWQBLNVPR-CQSZACIVSA-N 338.477 1.437 30 40 EDEB N#Cc1cc(S(=O)(=O)NCc2ccc(C(=O)O)o2)ccc1Cl 548591635 BYJSLLZNSOSNEW-UHFFFAOYSA-N 340.744 1.981 30 40 EDEB COC(=O)CN1CCN(c2nc(C(F)(F)F)ccc2C#N)CC1 96406509 CGEYWPWSSZBCFT-UHFFFAOYSA-N 328.294 1.267 30 40 EDEB Cc1n[nH]c([C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C(C)C)n1 76092937 VJLLLBUEQAXNKB-CQSZACIVSA-N 333.417 1.802 30 40 EDEB Cc1nc(N(C)CC2CN(c3ccc(C#N)cn3)C2)nc(O)c1F 1888869812 DQHPUEFMTVIELS-UHFFFAOYSA-N 328.351 1.469 30 40 EDEB Cc1c(CN/C(=N/C2CC2)NCCS(C)(=O)=O)oc2ccccc12 83206252 PLZXXQZCZLTUEN-UHFFFAOYSA-N 349.456 1.983 30 40 EDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C 101313020 HYEOWIXKVZCSTD-RNJZADNYSA-N 338.454 1.925 30 40 EDEB Cc1sc(NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)c(C#N)c1C 58871939 HNDJXQXCDAMMMD-UHFFFAOYSA-N 332.341 1.945 30 40 EDEB CN1C[C@H](C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)CC1=O 46847730 NDUNDZOPAMUJNQ-OAHLLOKOSA-N 326.400 1.075 30 40 EDEB CC(C)c1nc(OCC(=O)N2CCOCC2)c(C#N)c2c1CCC2 12324929 XNDMFMZMUQWVMZ-UHFFFAOYSA-N 329.400 1.803 30 40 EDEB COC(=O)c1c(NC(=O)Cn2cnc(C#N)n2)sc2c1CCCC2 12972463 PNFVCJDXBWRGJV-UHFFFAOYSA-N 345.384 1.515 30 40 EDEB CCO[C@@H]1C[C@@H](/N=C(\N)NCCCN2CCOCC2)C12CCCC2 97012235 NOCSKWLAWFFHJD-HZPDHXFCSA-N 338.496 1.351 30 40 EDEB CCNC(=S)N/N=C/c1ccc(O)c(I)c1 409373410 RTGBOWFRTMSFSI-AWNIVKPZSA-N 349.197 1.815 30 40 EDEB O=C(C1CC1)N1CCC[C@H](/C(O)=N/S(=O)(=O)N2CCCCC2)C1 71859295 ZRQXKLMLYPNQTR-ZDUSSCGKSA-N 343.449 1.322 30 40 EDEB CCn1c(C)nnc1CN(C)[C@H]1CCN(C[C@H](C#N)CCC#N)C1 83836831 KXNANOXXOKLOIS-HOTGVXAUSA-N 329.452 1.556 30 40 EDEB C#CCNC(=O)CNC(=O)[C@H](C)Oc1cccc(Br)c1 95401840 DZUIGFWDJLPBCY-JTQLQIEISA-N 339.189 1.082 30 40 EDEB CCS(=O)(=O)NCCNc1c(C#N)cnc2c(C)cc(F)cc12 76062906 JSZYGWYNOAWJKR-UHFFFAOYSA-N 336.392 1.905 30 40 EDEB CC(C)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 215940450 TYHGWMPAZRYODJ-UHFFFAOYSA-N 331.269 1.911 30 40 EDEB N#Cc1ccc(S(=O)(=O)CCn2cnc3ccsc3c2=O)cc1 97212846 SPPMSBLRZKLJMI-UHFFFAOYSA-N 345.405 1.804 30 40 EDEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(N)=O)cc2)cc1 15145078 YPCMMDGDWCEWOU-VCHYOVAHSA-N 347.396 1.172 30 40 EDEB CNC(=O)[C@@H](C#N)C(=O)c1cn(-c2ccc(Br)cc2)cn1 101796007 WJIFKGIGTSPKJW-NSHDSACASA-N 347.172 1.703 30 40 EDEB Cc1nc(/C=C/C(=O)NS(=O)(=O)Cc2ccc(C#N)cc2)cs1 42311774 MAKXHDFIHUCYPZ-VOTSOKGWSA-N 347.421 1.983 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCN(CCc2ccc(OC)cc2)CC1 58342248 GRCDGTCBBYRWRI-MRXNPFEDSA-N 331.460 1.546 30 40 EDEB C=CCNC(=O)[C@@H](C)OC(=O)C1=NN(c2ccccc2)C(=O)CC1 36874326 MFWGDBFFONOMAU-GFCCVEGCSA-N 329.356 1.403 30 40 EDEB N#Cc1cccnc1N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 29528345 NAXWXCLWBVAQEQ-UHFFFAOYSA-N 346.394 1.283 30 40 EDEB COc1ccc(/C=N/N2C(=N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 106055933 XSTIQXRQIZOORZ-KDODEJQGSA-N 325.415 1.178 30 40 EDEB C=C(C)COc1cccc(NC(=O)C(=O)N[C@@H](C)c2nncn2C)c1 67530929 DSCPGDJCGQOZHF-LBPRGKRZSA-N 343.387 1.586 30 40 EDEB Cc1ccc(CN(C)CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)o1 91535665 RFLFABXWEQLDGW-KRWDZBQOSA-N 332.448 1.712 30 40 EDEB N#CCCn1cc(CN2CCO[C@@H](C(N)=O)C2)c(-c2ccccc2)n1 92734933 MFKSCOLOARIZOK-MRXNPFEDSA-N 339.399 1.150 30 40 EDEB COc1ccc(O)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1 409149310 BFFAUNBMRQMWCW-UUCRWHCXSA-N 326.352 1.932 30 40 EDEB CC(C)(C)OC(=O)N[C@@]1(C=O)C[C@H]1S(=O)(=O)c1ccccc1 217982525 CIBIAWZNALKHBL-IUODEOHRSA-N 325.386 1.695 30 40 EDEB CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1nn(C)cc1C#N 531527163 KEUQLMVWQLHVCL-UHFFFAOYSA-N 334.357 1.353 30 40 EDEB CCC/N=C(/NCc1nc(C2CC2)no1)N1CC[C@H](N2CCCC2)C1 195564405 FWQBBYMPZXUCRK-HNNXBMFYSA-N 346.479 1.973 30 40 EDEB C=CCNC(=O)CN1CCN(C(=O)c2c(F)ccc(F)c2F)CC1 195567081 OFPQZRKZCBGFHP-UHFFFAOYSA-N 341.333 1.164 30 40 EDEB N#Cc1ccc(C(=O)NCc2ccccc2CN2CC[C@@H](O)C2)nc1 97237885 CARYWAHGPMKMQL-QGZVFWFLSA-N 336.395 1.450 30 40 EDEB C#CCCCS(=O)(=O)Nc1ccc([S@](=O)(=NC)N(C)C)cc1 1615613337 IADZYJAZLMYDEW-QFIPXVFZSA-N 343.474 1.775 30 40 EDEB CN(C)c1ccc(/C(N)=N/OCC(=O)N2CCc3ccccc32)cc1 79901625 GJNOHSWUMXDNKX-UHFFFAOYSA-N 338.411 1.979 30 40 EDEB CN(C)CCCC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1 203761110 JUEHRVQOBJPSLB-UHFFFAOYSA-N 333.241 1.661 30 40 EDEB N#CCn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O 4341825 PELWHZPSLYKTFE-UHFFFAOYSA-N 331.133 1.263 30 40 EDEB Cc1sc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)c(C#N)c1C 44357659 VMJNZVCTTVGFOJ-NSHDSACASA-N 327.431 1.599 30 40 EDEB Cc1n[nH]c(C)c1C(=O)N1CCC[C@@H](Oc2cc(C#N)ccn2)C1 575604780 BAFXKUXSZZLVSW-CQSZACIVSA-N 325.372 1.977 30 40 EDEB COc1cccc([C@@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c1OC 100205216 VHBNTTLDFXCBBD-VNQPRFMTSA-N 342.355 1.138 30 40 EDEB N#Cc1cccnc1N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 24001928 GDEABVZKKNQAPE-UHFFFAOYSA-N 346.387 1.603 30 40 EDEB COC[C@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1 7985445 VSICMYFCDLYQNM-JOYOIKCWSA-N 339.392 1.777 30 40 EDEB Cc1cc(-c2nnn(CC(=O)N(CCC#N)CCC#N)n2)ccc1F 58182712 ZVGPAOYAPGWBQH-UHFFFAOYSA-N 341.350 1.444 30 40 EDEB CC(=O)Nc1nc(CN2CCN(c3cc(C#N)ccn3)CC2)cs1 29445652 BANGNVKDMCKAAR-UHFFFAOYSA-N 342.428 1.690 30 40 EDEB CC/N=C(/S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 13683138 JSCLOXRYHTYTLG-UHFFFAOYSA-N 327.475 1.607 30 40 EDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 5488980 ARTZLTQBSZAUPN-DCMULQSBSA-N 328.390 1.447 30 40 EDEB CS(=O)(=O)c1ccc(OCCNC(=O)c2ccc(C#N)cc2)cc1 71879463 BJPSUFKLETYPTD-UHFFFAOYSA-N 344.392 1.771 30 40 EDEB COCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)Nc2cccc(C#N)c2)C1 69489886 YPDMXHGWGHVTGO-DZGCQCFKSA-N 344.415 1.953 30 40 EDEB COC(=O)COc1ccccc1/C=N/Nc1ncccc1[N+](=O)[O-] 409100594 VEQHMQALEGYEIL-RQZCQDPDSA-N 330.300 1.988 30 40 EDEB N#CCOc1ccc(CC(=O)N2CCC[C@@H](n3cncn3)C2)cc1 72277498 ANSFJKLVPXLCTJ-OAHLLOKOSA-N 325.372 1.587 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(C)n1C 72314787 BNAHBJZUSGBTAS-UHFFFAOYSA-N 326.400 1.759 30 40 EDEB C/N=C(/NCc1ncnn1C)N1CC[C@@H](N(C)Cc2ccccc2)C1 86665576 FLGGOLPBXLALBD-MRXNPFEDSA-N 341.463 1.097 30 40 EDEB N#Cc1cccc(C(=O)NC[C@@H]2C[C@H](F)CN2Cc2cncnc2)c1 583615184 PNJJKPFFJQFERM-IRXDYDNUSA-N 339.374 1.691 30 40 EDEB CS(=O)(=O)c1ccc(OCCNC(=O)C2(C#N)CC3(CC3)C2)cc1 601039860 HKEVGAXUWDKJDE-UHFFFAOYSA-N 348.424 1.669 30 40 EDEB C[C@@H](NC(=O)CO/N=C(/N)Cc1cccnc1)[C@H]1C[C@H]2CC[C@H]1C2 107531888 CBYGPJMIAJWTHW-BFJAYTPKSA-N 330.432 1.854 30 40 EDEB O=C1N/C(=N\c2cccc(Br)c2)SC1(CO)CO 1266927 BUEOYEWTUHCCCU-UHFFFAOYSA-N 331.191 1.023 30 40 EDEB COc1cc(/C=N/Nc2nncn2N)cc([N+](=O)[O-])c1OC(C)C 16575598 LFVJBXDEQIZIGY-GIDUJCDVSA-N 335.324 1.142 30 40 EDEB C[C@@H](OCCCNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 40480186 YEYSQFBGGFGMJO-CYBMUJFWSA-N 342.399 1.535 30 40 EDEB CN(CC(=O)Oc1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 24262943 YMKXNNFQCZPHJS-UHFFFAOYSA-N 330.365 1.784 30 40 EDEB Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)no1 2364172 CJZHZCNJEDKOJV-UHFFFAOYSA-N 333.307 1.475 30 40 EDEB C#CCNC(=O)c1ccc(=O)n(Cc2coc(-c3ccccc3)n2)c1 65536601 DGOQQULUNGKQCR-UHFFFAOYSA-N 333.347 1.915 30 40 EDEB C=CCNC(=O)[C@@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1 17041273 WQKBCMWFDADDDV-GFCCVEGCSA-N 332.429 1.597 30 40 EDEB C#CCN1CCCC[C@H]1C(=O)NCCCCN1CCN(CC)CC1 71907642 IXWBKRIRVMLGND-SFHVURJKSA-N 334.508 1.008 30 40 EDEB Cc1cnn(CC(=O)[C@H](C#N)c2nc3cc(Cl)ccc3c(=O)[nH]2)c1 69742919 ILIKUJUWZQHTPE-LBPRGKRZSA-N 341.758 1.958 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)[C@@H](C)c2cccnc2)CC1 95983993 XLHRSWKWTGSYTJ-FUHWJXTLSA-N 343.475 1.767 30 40 EDEB CC(=O)Nc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1 409411142 DDQAEOSKZLTQHH-UHFFFAOYSA-N 338.367 1.934 30 40 EDEB C[C@H](CN1CCCCC1)NS(=O)(=O)Cc1cc(C#N)ccc1F 195574153 OEBZROBJYMFOAU-CYBMUJFWSA-N 339.436 1.991 30 40 EDEB CN(C)C(=O)CN/C(=N/C1CCCCC1)N1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 195563346 DRGPCOBGAMIPNP-YYIAUSFCSA-N 348.491 1.462 30 40 EDEB Cc1cc(=NC2C[C@@H]3CC[C@H](C2)N3CC(=O)N(C)C)c(C#N)c[nH]1 578760874 NNMROVLCUOIQPV-MQVJKMGUSA-N 327.432 1.179 30 40 EDEB CN(CC(=O)Nc1ccccc1C#N)Cc1nc(=O)c2ccccc2[nH]1 35984835 UUAFMBFSDQISRV-UHFFFAOYSA-N 347.378 1.865 30 40 EDEB C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1OCC 5006504 PKLJIUSAXSTBCR-UHFFFAOYSA-N 348.742 1.500 30 40 EDEB COc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1 5152607 SGYLFJQWPGRBLA-UHFFFAOYSA-N 344.330 1.879 30 40 EDEB C=CCNC(=O)NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1 5668353 QVDLUFFHLAMKAB-UHFFFAOYSA-N 344.289 1.803 30 40 EDEB COc1ccc(S(=O)(=O)N/N=C(\C(=O)O)c2ccccc2)cc1 1584970 BFBCAYXHPDGYIC-PEZBUJJGSA-N 334.353 1.462 30 40 EDEB O=C(O)c1ccccc1/C=N/NC(=S)N[C@@H]1CN2CCC1CC2 1657141 TYIIYEFESLNGSO-IREQLNLFSA-N 332.429 1.277 30 40 EDEB CN1CCC[C@@H](C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)C1 225480656 UNBNYQGAWHOQHM-KGLIPLIRSA-N 329.404 1.060 30 40 EDEB COCCN1C[C@H](C(=O)[C@@H](C#N)C(=O)c2ccc(C)s2)CC1=O 100871561 CDKLMCICXCTILA-VXGBXAGGSA-N 334.397 1.443 30 40 EDEB N#Cc1cc(Br)ccc1NC1CCN(CC(N)=O)CC1 96008398 XQEHVFAUZQZJDP-UHFFFAOYSA-N 337.221 1.682 30 40 EDEB N#Cc1ccc(OC[C@H](O)CN2CCC[C@@H]2Cn2cccn2)cc1 106784225 NLAONORJMWYARJ-IAGOWNOFSA-N 326.400 1.659 30 40 EDEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@@H]4CONC4=O)[C@H]3C[C@H]12 35361882 IFKMDEXLRALQAE-LZGDHTBNSA-N 334.416 1.320 30 40 EDEB biogenic CCOc1cccc2c1OC[C@@H](C(=O)[C@H](C#N)C(=O)N1CCCC1)C2 102762985 HZGBBAMUTPTRNV-GJZGRUSLSA-N 342.395 1.968 30 40 EDEB C[C@H]1C[C@H]1CNC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 47097911 JOAAVJRCVSUFLC-AAEUAGOBSA-N 329.404 1.911 30 40 EDEB C[C@@H](OC(=O)C1CCN(C(N)=O)CC1)C(=O)Nc1ccc(C#N)cc1 12982148 MLKDTNRYEAFTON-LLVKDONJSA-N 344.371 1.219 30 40 EDEB Cc1nnc(-c2cccc(C#N)c2)n1CC(=O)N1C[C@H](C)O[C@@H](C)C1 96416377 CYEKZUIGMHCNPD-STQMWFEESA-N 339.399 1.761 30 40 EDEB N#Cc1ccc(CN2CCCN(CCn3cc(C#N)cn3)CC2)cc1 70007876 YRMVDFUETVOVCB-UHFFFAOYSA-N 334.427 1.834 30 40 EDEB N#C[C@]1(NC(=O)[C@@H]2CC(c3cc(F)ccc3F)=NO2)CCSC1 69699518 RTSLWFSJISEFGW-DZGCQCFKSA-N 337.351 1.973 30 40 EDEB CC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)N[C@H]1C[C@@H]1C 97229777 PZWXICNYARBOLC-NHYWBVRUSA-N 341.452 1.834 30 40 EDEB C/C(O)=N/[C@@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O 329788049 DGAYXBOJSIPNCG-AWEZNQCLSA-N 343.339 1.663 30 40 EDEB CC[C@H](NC(=O)C#Cc1ccccc1)c1cccc(S(N)(=O)=O)c1 190460314 OICFRGVUGFFVAY-KRWDZBQOSA-N 342.420 1.953 30 40 EDEB N#Cc1ccc(CS(=O)(=O)NC(=O)c2ccc(C#N)cc2)cc1 42311799 PBQZXIZLUXXNAM-UHFFFAOYSA-N 325.349 1.690 30 40 EDEB N#Cc1cnc(CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)nc1 585087343 KEUSNPFYDUCQCV-UHFFFAOYSA-N 339.355 1.530 30 40 EDEB CN(C)/C=C1/CN(c2ccc([N+](=O)[O-])cc2)C/C(=C/N(C)C)C1=O 100255404 MMICVHNEADRYTM-FOIMCPNXSA-N 330.388 1.875 30 40 EDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C(OC)(OC)C1(OC)OC 340803 CNMIPAIZGMKHPO-HOCLYGCPSA-N 349.383 1.835 30 40 EDEB N#Cc1ccc(OC[C@H](O)CSc2nc3ncccn3n2)cc1 10425544 CAKUBZNWIHXHQK-LBPRGKRZSA-N 327.369 1.528 30 40 EDEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCOC[C@@H]1C 46442464 WIIQGKMXYUQBBM-NSHDSACASA-N 327.388 1.398 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCN([C@H](C(N)=O)c3ccccc3)CC2)n1 23617196 VLZMURUMVMSWSD-SFHVURJKSA-N 349.438 1.919 30 40 EDEB CCCCC1=C(O)/C(=N/C(CO)(CO)CO)c2ccccc2C1=O 104230804 BRMOMTPMXUQVGJ-XDJHFCHBSA-N 333.384 1.390 30 40 EDEB CCCNC(=O)CN1CCC(Nc2nc(C)cc(C)c2C#N)CC1 29622470 GFOAQVHQIJCVGH-UHFFFAOYSA-N 329.448 1.973 30 40 EDEB CN(CCC#N)C(=O)COC(=O)c1ccc(Br)cc1 5061451 KTIHWNXUSNEIKK-UHFFFAOYSA-N 325.162 1.978 30 40 EDEB N#CCCN(C(=O)CCC(=O)NC[C@@H]1CCOC1)c1ccccc1 65553431 UIAJLHXQQVALCO-HNNXBMFYSA-N 329.400 1.866 30 40 EDEB Cc1nnc(N/N=C/c2cc(Br)cc3c2OCO3)n1N 6452399 KCNBDASAZHCAQO-LNKIKWGQSA-N 339.153 1.238 30 40 EDEB C=CCn1c(C)nnc1SCC(=O)NC(=O)NCC(F)(F)F 7172060 JNIJVWWDMVSOCV-UHFFFAOYSA-N 337.327 1.253 30 40 EDEB C[C@](C#N)(NC(=O)Cn1nnnc1CCCc1ccccc1)C1CC1 80306823 FWIQMICHYPTHFG-GOSISDBHSA-N 338.415 1.657 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN2CCCC[C@H]2C1 71839935 MHWRSGNAHAIBAV-HNNXBMFYSA-N 342.443 1.493 30 40 EDEB C=CCN1C(=O)NC(=O)/C(=C(\C)Nc2cc(OC)ccc2OC)C1=O 17837645 SDEURKLKTXAUKH-UVTDQMKNSA-N 345.355 1.654 30 40 EDEB CS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cn1 78551976 NHSHOLPCNGRLEJ-UHFFFAOYSA-N 337.382 1.158 30 40 EDEB Cn1nccc1C(=O)N1CC[C@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 585101594 JMCGYRPXVKSBCR-IBGZPJMESA-N 349.394 1.561 30 40 EDEB N#Cc1cccnc1NCCNC(=O)[C@H](c1ccccc1)n1cccn1 69350652 ZXWKAYAKFRXUKZ-KRWDZBQOSA-N 346.394 1.967 30 40 EDEB C[C@H](CNC(=O)NCc1cccc(C#N)c1)CN1CCN(C)CC1 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92132 KLLQHWJZYUTAGC-LDADJPATSA-N 343.408 1.772 30 40 EDEB N#Cc1ccsc1N1CC[C@H](N2CCN(C3CC3)C(=O)C2)C1=O 83243371 KRLQPYQWTFFGIZ-ZDUSSCGKSA-N 330.413 1.032 30 40 EDEB N#Cc1cccc(S(=O)(=O)NCCNC(=O)Cc2ccccc2)c1 58267486 PLRFLHOPCIPKFU-UHFFFAOYSA-N 343.408 1.195 30 40 EDEB CCOC(=O)NCCC(=O)N1CCCN(c2ccccc2C#N)CC1 46851468 QCUWTAJTWYRPAA-UHFFFAOYSA-N 344.415 1.733 30 40 EDEB CS(=O)(=O)NCC[C@H]1CCCCN1Cc1cc(C#N)ccc1F 52134059 BEYBDMHKXPZBQX-OAHLLOKOSA-N 339.436 1.991 30 40 EDEB N#Cc1cc([C@@H]2C3=C(CCC3=O)NC3=C2S(=O)(=O)CC3)ccn1 100361642 QIYBMZSAFUXGND-CQSZACIVSA-N 327.365 1.287 30 40 EDEB CC(=O)Nc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 3535203 FWWCFRKLVWPUJJ-KRWDZBQOSA-N 331.372 1.856 30 40 EDEB C=CCN1C(=O)/C(=C/c2ccc(OCC#N)cc2)C(=O)NC1=S 408902531 JFTROPANUMCXFN-JLHYYAGUSA-N 327.365 1.402 30 40 EDEB N#Cc1cccc(COc2ccc(NCC(=O)NC(N)=O)cc2F)c1 69742331 VTTQTHWVJBZYGQ-UHFFFAOYSA-N 342.330 1.883 30 40 EDEB C[C@@H](O/N=C(/N)c1nccc2ccccc12)C(=O)NCC(F)(F)F 72281942 UZJMDWUFQZOIRD-SECBINFHSA-N 340.305 1.939 30 40 EDEB CC(C)(C)n1nnnc1[C@H](c1cccc(C#N)c1)N1CCOCC1 26438665 ZLNAKUGPAZCQJP-HNNXBMFYSA-N 326.404 1.721 30 40 EDEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(N)=O)SC1=S 409346562 NVCQVWJFLJJVCS-WQLSENKSSA-N 334.422 1.938 30 40 EDEB Cc1cc2nnc(SCC(=O)NC3(C#N)CCCC3)n2c(C)n1 32922554 QJEXNGBVEUYCIM-UHFFFAOYSA-N 330.417 1.786 30 40 EDEB C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)c1cccn1C)C2 96229636 DCQMHDTUZAVJAC-IBGZPJMESA-N 344.459 1.348 30 40 EDEB C=CCCS(=O)(=O)N1CC[C@H](Oc2cccnc2N(C)C)C1 252509557 YQLUDSZCSWFDDW-ZDUSSCGKSA-N 325.434 1.507 30 40 EDEB N#Cc1ccccc1OC[C@H](O)Cn1cc([C@@H]2CCCNC2)nn1 603265367 QNQCRWRGXMMWTF-HUUCEWRRSA-N 327.388 1.057 30 40 EDEB CCO[C@@H](CC)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 107022453 QRSCCAIQIOOCKM-LBPRGKRZSA-N 330.793 1.832 30 40 EDEB CCC/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 32850744 VFIVRMHBULTIMJ-SNAWJCMRSA-N 347.440 1.747 30 40 EDEB COc1cc(N2CCC(OS(C)(=O)=O)CC2)ccc1[N+](=O)[O-] 52507760 UBSBFSXZCXOKSG-UHFFFAOYSA-N 330.362 1.548 30 40 EDEB CN(CCC#N)C(=O)CN1CCCC[C@H]1CNC(=O)OC(C)(C)C 58377587 SECBUUONSPENGD-AWEZNQCLSA-N 338.452 1.738 30 40 EDEB CCCCn1nnnc1CN1CC[C@H](CNc2ncccc2C#N)C1 65512503 BXFRREXMUOTGHY-CQSZACIVSA-N 340.435 1.674 30 40 EDEB CCOC(=O)Nc1ccc2c(Cn3cnc(C#N)n3)cc(=O)oc2c1 14143518 TVIQSFRVIRZUBL-UHFFFAOYSA-N 339.311 1.873 30 40 EDEB N#Cc1cc(NC[C@@H](O)CN2CCOCC2)ccc1C(F)(F)F 95944265 SCMBMRALWXVSNL-CYBMUJFWSA-N 329.322 1.682 30 40 EDEB C#CCN(Cc1ccc(F)cc1)C(=O)NC[C@H]1CN2CCC[C@@H]2CO1 89261650 HFSGIFYLQKTVGD-MSOLQXFVSA-N 345.418 1.834 30 40 EDEB C=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 62720503 VKCWZCDZNNJNID-UHFFFAOYSA-N 346.778 1.163 30 40 EDEB C=CCN1C(=O)/C(=C/c2ccc(N3CCCC3)o2)C(=O)NC1=S 408902458 NZJVWPUOEKEXPP-ZRDIBKRKSA-N 331.397 1.693 30 40 EDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C#N)C=O 225642062 WNNZSDJUHDFEDA-GRYCIOLGSA-N 328.187 1.668 30 40 EDEB Cc1cc(S(=O)(=O)N[C@@H]2CCC[C@@H]2N2CC[C@H](O)C2)ccc1C#N 591632789 IEMSPJANTJNUQC-UAGQMJEPSA-N 349.456 1.133 30 40 EDEB C=CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 4941693 JGXUGCPCJPWYTK-UHFFFAOYSA-N 346.387 1.999 30 40 EDEB COC(=O)C1=C2CCCN2C(=O)/C(=C\Nc2ccc(C)cc2)C1=O 103341469 MHKUHTMPIMLQJO-RAXLEYEMSA-N 326.352 1.923 30 40 EDEB COc1ccc(OC)c(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1 7384664 WSFYCRYHFYKWJV-UHFFFAOYSA-N 327.340 1.632 30 40 EDEB Cc1nn(C[C@H](O)COCc2ccc(Cl)cc2)c(=O)c(C#N)c1C 28915624 OPNSQBINJDCGHY-HNNXBMFYSA-N 347.802 1.963 30 40 EDEB COc1ccc(/C=C/C(=O)O/N=C(\N)c2ccccn2)cc1OC 5996006 DHHMZDJRXBMFGX-VQHVLOKHSA-N 327.340 1.976 30 40 EDEB Cc1cc(C)n([C@H](C)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)n1 71828377 HNGFLXUUZCCTCM-OAHLLOKOSA-N 338.415 1.676 30 40 EDEB CCc1nnc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)s1 19938716 GHRUBMWWOAUXBG-UHFFFAOYSA-N 345.413 1.552 30 40 EDEB C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCCC[C@H]2C)c1 16230378 GSUGAXPYVBOUNB-CJNGLKHVSA-N 334.441 1.907 30 40 EDEB C/N=C1/S/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C(=O)N1C 408930535 YGRKNBXJVNIBQO-FLPZBXERSA-N 335.385 1.091 30 40 EDEB CCNC(=S)N/N=C/c1ccc(OCC(=O)OCC)c(OC)c1 33794962 VTYGKEDTUKWCGP-RQZCQDPDSA-N 339.417 1.455 30 40 EDEB C=CCN1CC2(CCN(C(=O)Cc3ccccn3)CC2)OCC1=O 96201377 QNSTUEVKDXVHRW-UHFFFAOYSA-N 329.400 1.030 30 40 EDEB COC(=O)c1cc(I)cc(NC(=O)CC#N)c1 97097747 DUJXPZPUFMQBGA-UHFFFAOYSA-N 344.108 1.930 30 40 EDEB N#Cc1cccc(N2C[C@@]3(CCN(S(=O)(=O)C4CC4)C3)CC2=O)c1 96238903 BYAZQVQDCWGONL-KRWDZBQOSA-N 345.424 1.479 30 40 EDEB CNC(=O)C[C@@]1(O)CCCN(Cc2cn3ccccc3c2C#N)C1 591646017 LTVDALQCDCBEPR-SFHVURJKSA-N 326.400 1.274 30 40 EDEB N#CC1(OCCS(=O)(=O)NCC2CCCCCC2)CCOCC1 1615585885 NNOMTUUDZGBGLH-UHFFFAOYSA-N 344.477 1.966 30 40 EDEB C=CCOc1ccccc1C(=O)N1C[C@H](C(N)=O)[C@@H](C(F)(F)F)C1 1615538100 WDFBTOQELWBSCA-RYUDHWBXSA-N 342.317 1.987 30 40 EDEB CC/C=C(\C)[C@H](O)[C@@H](C)C(=O)NCC(=O)/C(C)=C/[C@H](C)C(=O)O 1772591387 AQFDZTJTXSTJTC-QEDFIRHPSA-N 325.405 1.692 30 40 EDEB N#Cc1ccc(OCCNC(=O)N2CC[C@@H](N3CC=CC3)C2)cc1 101391061 TZMVMKXBCNNLPT-MRXNPFEDSA-N 326.400 1.593 30 40 EDEB CCC/C(N[C@@H](CC)CO)=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 102909580 GNPQUIXTFHHBFB-UHSILJHXSA-N 339.432 1.758 30 40 EDEB COC[C@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(-n2cccc2)cc1 103503018 GKRDNIQYSMORMJ-BBRMVZONSA-N 325.368 1.951 30 40 EDEB C=CCNC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10333353 RNNHPSLVBBZTHS-SNVBAGLBSA-N 346.836 1.805 30 40 EDEB Cc1nnc(N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)n1N 100707007 GESZUAQKYHJICP-PGMHBOJBSA-N 347.382 1.663 30 40 EDEB Cc1ccc(S(=O)(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 56665539 SOGPPWOOSMJVHA-DHDCSXOGSA-N 335.341 1.921 30 40 EDEB COC(=O)C(F)(F)C(F)(F)O[C@](F)(C(=O)OC)C(F)(F)F 103543370 WWTKALUFHRDMAT-ZCFIWIBFSA-N 334.115 1.805 30 40 EDEB Cc1cc(C)n2nc(SCC(=O)N[C@](C)(C#N)C3CC3)nc2n1 4523677 LVLHUWXXQMOGMM-OAHLLOKOSA-N 330.417 1.642 30 40 EDEB Cc1csc(=O)n1CC(=O)OCC(=O)NC1(C#N)CCCCC1 6654142 UBTXUIZMXMTRQS-UHFFFAOYSA-N 337.401 1.104 30 40 EDEB CCOCCCn1c(=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21 6809474 SSVPWPNHDSPKQJ-UHFFFAOYSA-N 338.367 1.616 30 40 EDEB CS[C@@H]1CN(C(=O)COc2ccccc2C#N)C[C@@H]1N1CCCC1 95939752 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QFWRIASQGYKTMR-GOSISDBHSA-N 348.406 1.996 30 40 EDEB C#CCOc1c(OC)cccc1[C@H]1NC(=O)NC(C)=C1C(=O)OCC 4476170 XBFVOZCUVATKFT-OAHLLOKOSA-N 344.367 1.898 30 40 EDEB N#Cc1ccc(NCCNS(=O)(=O)c2cccc(Cl)c2)nc1 26712097 IPZQSGZTBIFHRQ-UHFFFAOYSA-N 336.804 1.997 30 40 EDEB CCOC(=O)C(=N/Nc1c(C)cccc1C)/C(C)=N\NC(N)=S 104125069 ULVKZOZHDDZHGI-HLCFGZDSSA-N 335.433 1.844 30 40 EDEB CC[C@]1(C)NC(=O)N(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)C1=O 9502254 ANIFHTMXNFGYKB-HWPZZCPQSA-N 330.344 1.077 30 40 EDEB CC1(C)[C@@H]2C[C@@H](OS(C)(=O)=O)[C@]1(C)C[C@@H]2OS(C)(=O)=O 100746639 MNGOQUWYJVFNKE-KLBPJQLPSA-N 326.436 1.132 30 40 EDEB Cn1c(Nc2ccc(NC(=O)C3CC3)cc2)c(C#N)c(=O)n(C)c1=O 14324786 GLCMQIBWSBQKBD-UHFFFAOYSA-N 339.355 1.048 30 40 EDEB N#CC1(NC(=O)CNC[C@@H]2CCCN2c2cccnn2)CCCCC1 71859853 SLNFOGCAUZQSJX-HNNXBMFYSA-N 342.447 1.378 30 40 EDEB C=CCN/C(=N\CCCN1CCOCC1)NCCCCCOC 71804097 YZKORIAWNPTTCP-UHFFFAOYSA-N 326.485 1.247 30 40 EDEB Cc1ccc(CN(C)C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)cc1 7534754 SNRAXHMYYJOENY-UHFFFAOYSA-N 340.339 1.595 30 40 EDEB C[C@@H]1CN(CCOc2ccc(C#N)cc2)CCN1Cc1nccn1C 70015859 UNXGFFMMESXFGU-MRXNPFEDSA-N 339.443 1.877 30 40 EDEB CC[C@H]1CCc2nc(SCC(=O)NCC(=O)O)c(C#N)cc2C1 8382665 HQCFGYXNKRLCBF-JTQLQIEISA-N 333.413 1.761 30 40 EDEB CCc1nnc2n1CCN(C(=O)[C@H](C)Oc1ccc(C#N)cc1)C2 69436972 IVEWQDOIGGPCAA-LBPRGKRZSA-N 325.372 1.522 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccccc1NCCO 9162815 DTOMVYMYYQYNKX-UGSOOPFHSA-N 347.415 1.691 30 40 EDEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccccc1NCCO 9162813 DTOMVYMYYQYNKX-ACJLOTCBSA-N 347.415 1.691 30 40 EDEB CCCN(C)c1ccc(/C(O)=N/S(=O)(=O)c2cnn(C)c2)cc1 89955573 OVHLRTALZTVZFM-UHFFFAOYSA-N 336.417 1.960 30 40 EDEB O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@H](O)/C=N/c2nccs2)C1 136236170 SCVQMKYLBHLNLL-AJQJZKOCSA-N 344.440 1.487 30 40 EDEB CNS(=O)(=O)c1cccc(CNc2nc3ccccn3c2C#N)c1 195557949 NLDZFDUZCHZYMP-UHFFFAOYSA-N 341.396 1.726 30 40 EDEB C[C@@H]1CN(C(=O)N[C@@H]2COc3ccccc3C2)C[C@@H](C)N1CC#N 585137487 BEMOILCJNCZXOG-FMKPAKJESA-N 328.416 1.618 30 40 EDEB CCOC(=O)/C(C(N)=O)=C(O)\C(O)=C/C(=O)c1ccc(C)cc1C 100215906 ONHCMXXYDDMXLB-MGMVUIRKSA-N 333.340 1.789 30 40 EDEB O=C(O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 107916324 OIMPMNXEOHWMBG-ORUIJXKZSA-N 340.335 1.291 30 40 EDEB C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1C 56140086 ZQEWLFUAIYYIDY-AWEZNQCLSA-N 343.470 1.667 30 40 EDEB Cc1noc(C)c1S(=O)(=O)/N=C(\O)[C@H](C)OC[C@H]1CCCO1 70004808 FCYATSXWSYLINV-WDEREUQCSA-N 332.378 1.521 30 40 EDEB C#CCOc1ccc(CCNC(=O)[C@H]2CCCN(C(=O)OC)C2)cc1 69739362 XLRNIEPLNFQSJA-INIZCTEOSA-N 344.411 1.836 30 40 EDEB N#Cc1ccc(CNC[C@@H](O)COc2ccc3c(c2)OCO3)cc1 63523627 RCZSKIYGXGINHR-OAHLLOKOSA-N 326.352 1.816 30 40 EDEB N#CC1(NS(=O)(=O)c2cc(Cl)cc(C(N)=O)c2)CCCCC1 585129320 FRMKJURSWFMWGT-UHFFFAOYSA-N 341.820 1.944 30 40 EDEB COc1cc(C#N)ccc1S(=O)(=O)N[C@H]1CCc2ncccc2C1 1615586790 ZITVBMNEGCPEDB-AWEZNQCLSA-N 343.408 1.798 30 40 EDEB C=CCOC(=O)[C@H](C)OC(=O)CCC(=O)O[C@@H](C)C(=O)OCC=C 5735055 AADKDPVAFILROS-RYUDHWBXSA-N 342.344 1.088 30 40 EDEB C=CCCC(=O)N1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1 585148540 XIDDOLJVWFYFFS-UHFFFAOYSA-N 347.337 1.770 30 40 EDEB CCOCCCn1c(=N)c(C#N)cc2c(=O)n3cccc(C)c3nc21 100628045 VSXBFPGMZPWFIK-UHFFFAOYSA-N 337.383 1.735 30 40 EDEB CC(=O)N[C@H](C)CCc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 32778368 MSGKVAZYSKVZHR-GFCCVEGCSA-N 325.372 1.490 30 40 EDEB CCNC(=S)N/N=C/c1ccc(OCC(=O)OC)c(OCC)c1 409373954 XGHDDKMBDGKHEU-RQZCQDPDSA-N 339.417 1.455 30 40 EDEB O=C1[C@H](/C(O)=N/c2ncn[nH]2)CCN1c1ccc2c(c1)OCCO2 71884566 NJKJLPFXSAHXDC-JTQLQIEISA-N 329.316 1.217 30 40 EDEB N#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)c1 16736971 HBQHBRUFMNUBPO-UHFFFAOYSA-N 331.397 1.658 30 40 EDEB N#Cc1ncn(CC(=O)Nc2cccc(CN3CCSCC3)c2)n1 69379993 NZAIHLRQJPRMGC-UHFFFAOYSA-N 342.428 1.337 30 40 EDEB C=CCOC[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22798155 IBIUPXLTEVFNAF-MRXNPFEDSA-N 334.416 1.096 30 40 EDEB CCOP(=O)(OCC)OC(=O)C(=NOC)c1csc(N)n1 299888253 BRUBDJZPDAPQRE-UHFFFAOYSA-N 337.294 1.800 30 40 EDEB N#Cc1c(N)sc2c1CCN(c1ncc(C(N)=O)cc1Cl)C2 68661373 RJCXUVUOEQDFPJ-UHFFFAOYSA-N 333.804 1.912 30 40 EDEB Cc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccn3)CN2)cc1 19959088 AMHKIQGFHQTLGI-UHFFFAOYSA-N 345.428 1.045 30 40 EDEB O=C(CO/N=C1\CCCc2nonc21)N1CCc2ccccc2C1 4753317 BJJIWZBOMIEEMJ-NBVRZTHBSA-N 326.356 1.712 30 40 EDEB N#Cc1ccc(CNC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)cc1 43742504 WFNJIRFFEFEMIE-KRWDZBQOSA-N 347.378 1.295 30 40 EDEB CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 7248612 JKIWPPIRNJPJKL-CYBMUJFWSA-N 342.442 1.146 30 40 EDEB Cc1cc(-c2nnn(CC(=O)N[C@@](C)(C#N)C3CC3)n2)ccc1F 58290179 ZBGDRVFLSVYNIC-INIZCTEOSA-N 328.351 1.596 30 40 EDEB N#Cc1cc(Cl)ccc1N1CCN(CC(=O)N2CCOCC2)CC1 58332188 VJFOXDACKPEICK-UHFFFAOYSA-N 348.834 1.192 30 40 EDEB CCOC(=O)c1cc(C#N)c(SCC(=O)N2CCNC2=O)nc1C 9454754 PNYHRRPJZBZGHW-UHFFFAOYSA-N 348.384 1.082 30 40 EDEB CCOC[C@@H](O)CN1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 95399010 YUHOCIMYSRYZLJ-INIZCTEOSA-N 332.404 1.105 30 40 EDEB Cc1cc(C)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2O)c(=O)c1C#N 409412677 WXBDQNONTZLVMB-UHFFFAOYSA-N 342.311 1.589 30 40 EDEB N#Cc1cccc(C(=O)N2CCN(c3ccc(C(N)=O)cc3)CC2)c1 71910601 ZYJGUQVLZPSRAJ-UHFFFAOYSA-N 334.379 1.620 30 40 EDEB COc1cc(OC)c(OC)cc1CNC(=O)CN(CCC#N)C1CC1 75123555 NGCZSCKSKGQGLS-UHFFFAOYSA-N 347.415 1.707 30 40 EDEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C=C[C@@H]4C[C@@H](O)[C@H]2[C@@H]43)cc1 43761841 AQQNTIQCLJWVOB-VDESPTOGSA-N 332.425 1.832 30 40 EDEB N#Cc1ccc(N2CCCN(c3cc(C(F)(F)F)ncn3)CC2)nn1 2086884797 HYKBFTBWBRGMAN-UHFFFAOYSA-N 349.320 1.874 30 40 EDEB C[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc(C#N)cc1 31433457 QGLZNVGESQUJID-LBPRGKRZSA-N 335.429 1.407 30 40 EDEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC)[nH]n1 21096490 IHBLCTSENKFJPR-UHFFFAOYSA-N 335.385 1.968 30 40 EDEB CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)/C1=N/NC(N)=S 102593441 CQTPVXGSCLNRRW-RGEXLXHISA-N 327.413 1.827 30 40 EDEB C#CCN(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 52563164 RLMVVUSMDBOWCA-UHFFFAOYSA-N 326.400 1.263 30 40 EDEB COC[C@H](O)[C@H](OC)[C@H](OC)[C@@H](/C=N/c1ccc(C)cc1)OC 107464941 ZULUGNZSYRXYPQ-JXJXNPRGSA-N 325.405 1.750 30 40 EDEB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)ON2C(=O)CCC2=O)C1 59212926 LUAOHPNDGYQEAL-JTQLQIEISA-N 326.349 1.241 30 40 EDEB CCOC(=O)C(=N/Nc1ccccc1OC)/C(C)=N\NC(N)=S 104125080 ISGQSKKETVMDNQ-YHGCOBMBSA-N 337.405 1.235 30 40 EDEB C/N=C(/N[C@@H]1CCN(c2cc(OC)cc(OC)c2)C1)N[C@@H]1C[C@@H]1C 83521524 LINGYXGRWUMELL-OGHNNQOOSA-N 332.448 1.856 30 40 EDEB COC(=O)CCCS(=O)(=O)/N=C(\O)CSC[C@@H]1CCCO1 71907973 FGFFBCPUKCNSTH-JTQLQIEISA-N 339.435 1.138 30 40 EDEB Cc1nnc(CN2CCN(CCOc3cccc(C#N)c3)CC2)n1C 69976490 DRIINPCXINFDPZ-UHFFFAOYSA-N 340.431 1.192 30 40 EDEB COC(=O)c1ccc(/C=C2\NS(=O)(=O)c3ccccc3C2=O)cc1 8992116 JEWYOGSPNALWAQ-UVTDQMKNSA-N 343.360 1.989 30 40 EDEB O=C1N/C(=N/N=C2\NC(=O)[C@@H](CC(=O)c3ccccc3)S2)CS1 9914730 ZADGDTLCXBZQSG-SNVBAGLBSA-N 348.409 1.617 30 40 EDEB Cc1ccc2nc(NCCNC(=O)N3CCOCC3)c(C#N)cc2c1 35289206 IMODBONKFJBQJT-UHFFFAOYSA-N 339.399 1.869 30 40 EDEB CC1(C)OC[C@@H]2C[C@]21NC(=O)Nc1cnn(-c2ncccc2C#N)c1 529062363 PWLKKYJGPKAOMA-SJCJKPOMSA-N 338.371 1.828 30 40 EDEB CC1(C)[C@H]2C[C@H](OS(C)(=O)=O)[C@@]1(C)C[C@@H]2OS(C)(=O)=O 226652867 MNGOQUWYJVFNKE-QFOLPQNPSA-N 326.436 1.132 30 40 EDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)c2cc(C3CC3)on2)C1 225800913 RBZPCTXXJXKXGA-NSHDSACASA-N 325.328 1.507 30 40 EDEB Cn1cc(-c2nnn3c2CO[C@@H](CNCc2cccc(C#N)c2)C3)cn1 96199173 DDRBPZAFHFSWSN-INIZCTEOSA-N 349.398 1.239 30 40 EDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN2C[C@H](C)OCC2(C)C)CC1 96490689 KIXUVRMMBKZSCS-HOTGVXAUSA-N 336.480 1.178 30 40 EDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](CCO)C2)c(Cl)c1 96500068 OVHZBIRFGOOXFH-NSHDSACASA-N 328.821 1.995 30 40 EDEB CC/N=C1/O[C@]2(CN(Cc3c[nH]nc3C)CC[C@@H]2O)CN1CC(C)C 257329258 XJCKXHNMYKBMHN-BBAHXNKTSA-N 349.479 1.388 30 40 EDEB CNC(=O)C[C@]1(O)CCCN(Cc2ccccc2C(C)(C)C#N)C1 591648310 UDZSHRRASNWIKG-LJQANCHMSA-N 329.444 1.951 30 40 EDEB O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(Br)cc1 19319355 WNASTDPBDFDRTA-UHFFFAOYSA-N 338.229 1.140 30 40 EDEB CCN(C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)C1CCCCC1 31456124 XZKUOROCDGHPBQ-UHFFFAOYSA-N 344.415 1.398 30 40 EDEB COc1cc(-c2nc3n(c(=O)c2C#N)CCS3)cc(OC)c1O 8570174 YFAZWHCWVMNVEE-UHFFFAOYSA-N 331.353 1.610 30 40 EDEB Cn1cc(C(=O)NC2CCN(c3ccc(F)cc3C#N)CC2)cn1 71893834 MDGHMFBLANRLOH-UHFFFAOYSA-N 327.363 1.830 30 40 EDEB N#Cc1ccccc1NC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 408620927 KQNJTBLRVBGTRZ-HBRAGZAPSA-N 347.374 1.550 30 40 EDEB N#Cc1cccc(CS(=O)(=O)N2CCN(CC(F)F)CC2)c1 69740103 FQWPKHDYAHORKF-UHFFFAOYSA-N 329.372 1.271 30 40 EDEB N/C(=N\C[C@@]1(N2CCOCC2)CCSC1)N1CCCCCC1 97015401 ZSWBRKNHPBXERL-INIZCTEOSA-N 326.510 1.385 30 40 EDEB CC1(C)OC[C@H]2C[C@@]21NC(=O)Nc1cnn(-c2ncccc2C#N)c1 529062364 PWLKKYJGPKAOMA-SJKOYZFVSA-N 338.371 1.828 30 40 EDEB C=CCN1C(=O)/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)C(=O)NC1=S 222065469 NFPVTMWICFKBSY-JXMROGBWSA-N 347.352 1.416 30 40 EDEB N#CC1(C(=O)N2CCc3ncnc(-c4cncnc4)c3C2)CCCC1 1565556543 NIFCGMBNMWIWEA-UHFFFAOYSA-N 334.383 1.902 30 40 EDEB Cc1ccsc1-c1n[nH]c(/N=C(\O)CN2C(=O)CN(C)C2=O)n1 75141382 LLZLGUBCOMENFJ-UHFFFAOYSA-N 334.361 1.324 30 40 EDEB Cc1ccc(N(CCC#N)C(=O)COC(=O)C2=COCCO2)cc1 3536382 CQVVNOVTYKGSPN-UHFFFAOYSA-N 330.340 1.673 30 40 EDEB N#C[C@@H](C(=O)c1cccc(NC(N)=O)c1)c1nnc2n1CCCCC2 65529168 DPILWTKGGJQJOE-ZDUSSCGKSA-N 338.371 1.985 30 40 EDEB N#Cc1cccc(OCCN2CCCC[C@@H]2C(=O)N2CCOCC2)c1 66892111 BJFXXRGZDZJAKZ-GOSISDBHSA-N 343.427 1.650 30 40 EDEB CN(Cc1ccsc1)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O 7534853 JHXXWMXXZZPZEC-UHFFFAOYSA-N 332.341 1.348 30 40 EDEB Cc1cccc2c(N3CCC(NS(C)(=O)=O)CC3)c(C#N)cnc12 71922417 XLKUOYJKUQPSCJ-UHFFFAOYSA-N 344.440 1.933 30 40 EDEB Cc1cc(C)nc(SCC(=O)OCC(=O)NC2(C#N)CCCC2)n1 8744608 NSJSXJCTWGAJPX-UHFFFAOYSA-N 348.428 1.681 30 40 EDEB CC(C)NC(=O)[C@H](C)N1CCN(c2nc3ccccn3c2C#N)CC1 97082465 SKRBQQBDLNOJGR-AWEZNQCLSA-N 340.431 1.241 30 40 EDEB N#Cc1ccc(S(=O)(=O)N[C@H]2c3ccccc3C[C@H]2O)c(F)c1 95442363 BVNUFLXFOYXVST-ZBFHGGJFSA-N 332.356 1.634 30 40 EDEB C=CCCCCCCCC[C@H]1C(=O)O[C@H](C(=O)O)[C@]1(O)C(=O)O 31156759 WQBURULAXWBFLG-OZVIIMIRSA-N 328.361 1.735 30 40 EDEB biogenic,in-vitro C#CCn1cc(CN(C)C(=O)/C=C/c2ccc(OC)c(O)c2)cn1 195567561 XOGRTTNPYHNSPG-SOFGYWHQSA-N 325.368 1.902 30 40 EDEB CN1C[C@H](NS(=O)(=O)c2cccc(C#N)c2)CC[C@@H]1C(F)(F)F 583616455 WJGOZNPEYMETEW-DGCLKSJQSA-N 347.362 1.862 30 40 EDEB Cc1coc(-c2ccc(C)c(S(=O)(=O)N(CC#N)CC#N)c2)n1 585091878 JIXJPWSZWOKLGX-UHFFFAOYSA-N 330.369 1.996 30 40 EDEB COC(=O)c1cc(S(=O)(=O)N2CCCc3cc(C#N)ccc32)c[nH]1 585129076 XFDWVOQUBBNJQR-UHFFFAOYSA-N 345.380 1.814 30 40 EDEB CC[C@H]1CN(C(=O)CO/N=C(/N)c2ccc(F)c(F)c2)CCO1 67386136 VWQZXRGZWFXHGW-NSHDSACASA-N 327.331 1.239 30 40 EDEB CCOC(=O)[C@@H]1CCCN(C2=NC(=O)[C@@H](C#N)C3(CCCCC3)N2)C1 14163054 DVOYRKNCWZOGAV-ZIAGYGMSSA-N 346.431 1.590 30 40 EDEB Cn1c(C2=C(N)N(c3ccc(C(=O)O)cc3)CC2=O)nc2ccccc21 5182968 MRXKAIFRKGDYMF-UHFFFAOYSA-N 348.362 1.988 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCO[C@@H](C(=O)N3CCSCC3)C2)n1 1889096019 FPBZYSJGVNRQIF-OAHLLOKOSA-N 346.456 1.351 30 40 EDEB O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCO 1187466937 KCIDEKJZCAKKOQ-UHFFFAOYSA-N 348.402 1.822 30 40 EDEB N#Cc1ccc(CN2CCN(C(=O)CCN3CCOC3=O)CC2)cc1 55091388 UZJOBHUVLMSZSJ-UHFFFAOYSA-N 342.399 1.045 30 40 EDEB CCS(=O)(=O)CCN/C(=N\[C@H](C)[C@H]1CCCO1)NCC(C)C 73314910 CQQKVEMAYJOQOG-ZIAGYGMSSA-N 333.498 1.180 30 40 EDEB CCOc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)OC)ccc1O 891643 PRJZILGEUDQRCY-OAHLLOKOSA-N 349.339 1.248 30 40 EDEB COC1=C[C@@]23CCN(C)[C@@H](Cc4ccc(O)c(OC)c42)C3=CC1=O 20410852 HXXOHXYFRUBUFP-ORAYPTAESA-N 327.380 1.938 30 40 EDEB biogenic CN(C)C[C@H](Cc1ccccc1)NC[C@H]1CNc2c(C#N)cnn2C1 65593696 DSCDCTBJPSLAFE-WMZOPIPTSA-N 338.459 1.559 30 40 EDEB CN(CC(=O)N1CCN(C2CCCC2)CC1)c1ccc(C#N)cn1 71827021 LHPOIBMUGQQXNC-UHFFFAOYSA-N 327.432 1.476 30 40 EDEB CCOc1ccc(S(=O)(=O)N(C)CC#N)cc1Br 95939298 XSXLUFUNCVZQOP-UHFFFAOYSA-N 333.207 1.992 30 40 EDEB Cc1cnn(CC(=O)[C@@H](C#N)c2nc3cc(Cl)ccc3c(=O)[nH]2)c1 69742917 ILIKUJUWZQHTPE-GFCCVEGCSA-N 341.758 1.958 30 40 EDEB C/N=C(\NC[C@H]1CCN(c2cccc(OC)c2)C1)N[C@@H](C)COC 95397058 HLMIWCHDBGWLAD-LSDHHAIUSA-N 334.464 1.721 30 40 EDEB CCCCCCCCCC[C@@H]1C(=O)O[C@@H](C(=O)O)[C@]1(O)C(=O)O 38143607 NBMBQDMXBCIEMX-WQGACYEGSA-N 330.377 1.959 30 40 EDEB biogenic,in-vitro CCNC(=O)CN1CCN([C@H](C#N)c2c(F)cccc2Cl)CC1 96443264 UWPXSLXIYHQSME-CQSZACIVSA-N 338.814 1.797 30 40 EDEB CC(C)(C)OC(=O)[C@H]1CN(CCOc2ccc(C#N)cc2)CCO1 76093780 MFZCDYFGKXSTQZ-MRXNPFEDSA-N 332.400 1.980 30 40 EDEB O=C(O)CC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 17299102 DOYHSOVGNCPXDN-JYRVWZFOSA-N 326.221 1.220 30 40 EDEB CN1CCC[C@H](C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)C1 225480691 UNBNYQGAWHOQHM-UONOGXRCSA-N 329.404 1.060 30 40 EDEB S=C(NCCN1CCOCC1)N/N=C/c1cccc2ccccc12 20786214 LPMZCOOAQRNWFN-XSFVSMFZSA-N 342.468 1.970 30 40 EDEB CNC(=O)[C@H](C#N)C(=O)c1cc(Br)c2c(c1)OCCO2 103747448 XUAMMJIDBVOHJZ-MRVPVSSYSA-N 339.145 1.289 30 40 EDEB N#Cc1cnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nc1N 22031383 PPIHMMGKMMDQGQ-UHFFFAOYSA-N 330.329 1.569 30 40 EDEB CN(CCC#N)C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2 3352145 WJSGVYRCGMZZQR-UHFFFAOYSA-N 333.369 1.260 30 40 EDEB C#CCN(CC#C)C(=O)c1ccc(CS(=O)(=O)C(F)F)cc1 83615723 PSAAEFGHDMQWLL-UHFFFAOYSA-N 325.336 1.533 30 40 EDEB N#Cc1ccc(OC[C@@H](O)Cn2cnc3cc(F)ccc3c2=O)cc1 14185347 FJHYZMQZMGAPIE-AWEZNQCLSA-N 339.326 1.847 30 40 EDEB COC(=O)C(OC)(OC)[C@@H](c1ccc(OC)cc1)[C@@H](C#N)C(=O)O 4568209 HGKSIAYIAGUPIA-OLZOCXBDSA-N 337.328 1.165 30 40 EDEB N#Cc1ccc(NC(=O)CCN2CCC(Cn3ccnn3)CC2)cc1 95973441 YOOKKLMETOJVID-UHFFFAOYSA-N 338.415 1.891 30 40 EDEB C#CCOc1cc(CNC(=O)C(=O)Nc2cccnc2)ccc1OC 72230664 ICAXZQQRIQZKJS-UHFFFAOYSA-N 339.351 1.357 30 40 EDEB CC(C)=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S1 18194039 ZWZZFZLOJQOPJW-LLVKDONJSA-N 349.372 1.907 30 40 EDEB NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1CCc1ccccc1 18191840 AYAIJEUJBOCWBB-UHFFFAOYSA-N 346.390 1.678 30 40 EDEB CCCn1nnnc1COC(=O)c1ccc(NC(=O)CC#N)cc1 18347832 QDUXNUUNASXMDU-UHFFFAOYSA-N 328.332 1.292 30 40 EDEB C[C@H](/N=C(/NCCc1ccccn1)N1CCC[C@H](O)C1)[C@H]1CCCO1 75583499 XSAUAIPCDGAOIP-RYQLBKOJSA-N 346.475 1.594 30 40 EDEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(O)c([N+](=O)[O-])c2)C1=O 409126078 LEDZJSAUWLYRJE-UXBLZVDNSA-N 333.300 1.778 30 40 EDEB C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1noc(C)n1 83151877 JAXDWZLJUWVAIK-UHFFFAOYSA-N 339.403 1.471 30 40 EDEB N#Cc1oc2ccccc2c1NC(=O)CN1CCC(C(N)=O)CC1 44875190 ZUDFBSMUAZDNDU-UHFFFAOYSA-N 326.356 1.440 30 40 EDEB CCc1c[nH]c(SCC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)n1 96491104 OCANVSQAWJRYIQ-AWEZNQCLSA-N 335.477 1.757 30 40 EDEB CN(C(=O)CN[C@@H]1CCC[C@@H]1N1CC[C@@H](O)C1)C1(C#N)CCCCC1 591665418 XUPRLGCZEMXQSP-ZACQAIPSSA-N 348.491 1.249 30 40 EDEB COc1nc(OC)c([Si](C)(C)C)cc1B1OC(C)(C)C(C)(C)O1 642814779 WOKOXZWJGDIMBT-UHFFFAOYSA-N 337.301 1.943 30 40 EDEB C=CCOc1ccc(Br)cc1CNn1nnnc1N 16138453 HBDPYAMCPMBFMX-UHFFFAOYSA-N 325.170 1.326 30 40 EDEB CC/N=C(/NCC)NCCC(=O)N1CCN(c2ccccc2)CC1 161530131 ILYXDVFTUDBMBS-UHFFFAOYSA-N 331.464 1.300 30 40 EDEB Cc1cc(C)c(C#N)c(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)n1 1889101367 CVAVXTYKEJSFLR-ZDUSSCGKSA-N 334.445 1.621 30 40 EDEB O=C1Nc2ccccc2/C1=N\NS(=O)(=O)c1ccc(C(=O)O)cc1 7996415 BEJQZHAHGWRUEU-UHFFFAOYSA-N 345.336 1.020 30 40 EDEB in-vitro COc1ccc(/C=N/c2ccc(S(=O)(=O)N=C(N)N)cc2)cc1O 5959782 XZVLDZZGHBBRJK-GIJQJNRQSA-N 348.384 1.114 30 40 EDEB Cc1cc(N2CCCCC2)nc(NCCN2CCOCC2)c1C#N 71282825 FTMFLRZFURFAPY-UHFFFAOYSA-N 329.448 1.996 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@H](O)c2ccccc2)C1 225485495 QEYVLOLHFCRLMM-GDBMZVCRSA-N 338.367 1.452 30 40 EDEB C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OC)C(=O)NC1=S 220395430 MVBQUQHEMFTVOS-DHZHZOJOSA-N 347.352 1.416 30 40 EDEB C/N=C(/NCCN1CCN(C(C)=O)CC1)N(C)Cc1ccccc1C 73754927 CWTIPMHLHOJCSD-UHFFFAOYSA-N 345.491 1.166 30 40 EDEB Cc1nc(N2CCN(c3nccc(C#N)n3)CC2)cc(C(F)(F)F)n1 1888843461 WZRVZILRECQGQI-UHFFFAOYSA-N 349.320 1.792 30 40 EDEB N#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2cccnc2)CC1 25568276 JDNAUAMOQITSLC-UHFFFAOYSA-N 346.387 1.603 30 40 EDEB CC(=O)Nc1cccc(NC(=O)CO/N=C(\N)c2cccs2)c1 50513024 WDXUHUQEBUAMIB-UHFFFAOYSA-N 332.385 1.982 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCCCN2CCCCCC2=O)cc1 40485764 VWVWKQKSHVQHIX-UHFFFAOYSA-N 335.429 1.629 30 40 EDEB C=C(C)CN(CC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 42946492 GUENWIYKHTUNCH-UHFFFAOYSA-N 325.434 1.484 30 40 EDEB C[C@H](/N=C(/NCCc1ccccn1)N1CCC[C@@H](O)C1)[C@@H]1CCCO1 107440432 XSAUAIPCDGAOIP-JQHSSLGASA-N 346.475 1.594 30 40 EDEB CCCCCCCCSC(=O)c1c(N)n(C)c(=O)n(C)c1=O 28538928 WVGVIRHRJNKQSM-UHFFFAOYSA-N 327.450 1.900 30 40 EDEB N#Cc1ccc(O[C@H]2CN(C3CCOCC3)Cc3ccnn3C2)nc1 306129834 IOLPGXQBPPZERR-KRWDZBQOSA-N 339.399 1.592 30 40 EDEB O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1cccnc1 408527263 LLXQYBQPPAFHSO-IMIFBBOLSA-N 326.356 1.667 30 40 EDEB N#CCN1CCC(NS(=O)(=O)N2CCC[C@H]2c2ccco2)CC1 84432395 PZPGVIAFLLDBMO-AWEZNQCLSA-N 338.433 1.239 30 40 EDEB N#Cc1nccnc1NC[C@@H]1CC(=O)N(C2CC2)[C@H]1c1cccnc1 564903884 CQLMZEXXIHOBFK-GUYCJALGSA-N 334.383 1.907 30 40 EDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)Cn2ccc3ccccc32)C1 225797750 XHOCFLTWLMXTIQ-OAHLLOKOSA-N 347.378 1.983 30 40 EDEB N/C(=N\CCN1CCN(C(=O)C2CCCC2)CC1)N1CCCCC1 195535118 SPCUSISFANVKRG-UHFFFAOYSA-N 335.496 1.121 30 40 EDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN[C@H](C)c2ccncc2)CC1 97370651 JJOOQAJFTCLWOX-NVXWUHKLSA-N 329.448 1.425 30 40 EDEB CN(C)CCN1C(=O)CCC12CCN(c1ccc(C#N)cn1)CC2 96228035 AVZPXBXACQDEHB-UHFFFAOYSA-N 327.432 1.476 30 40 EDEB Cc1csc([C@H]2CN(CC(=O)N[C@@](C)(C#N)C3CC3)CCO2)n1 65458731 DVELALMPRXYNDG-CJNGLKHVSA-N 334.445 1.633 30 40 EDEB Cc1ccc2nc(N=C3NCN(C[C@H]4CCCO4)CN3)nc(C)c2c1 19324445 OEQQJSZPCKHTQF-CQSZACIVSA-N 340.431 1.823 30 40 EDEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C(\C)CCC(=O)O)cc1 4523316 RGUKOSYEYKIFIK-OQLLNIDSSA-N 327.362 1.164 30 40 EDEB N#Cc1ccc(N2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3C2)nc1 1888866948 DSYGBNAIDNUCAS-HZPDHXFCSA-N 332.363 1.575 30 40 EDEB C[C@@](NS(=O)(=O)c1ccc(F)c(C#N)c1)(C(N)=O)c1ccccc1 96403957 TZYPVTPEIXLMRS-INIZCTEOSA-N 347.371 1.376 30 40 EDEB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)/C=C/c1cccc(C#N)c1 24687930 AUSBUAVPRZHTLQ-FDMDGMSGSA-N 347.440 1.502 30 40 EDEB CC(=O)N(Cc1noc(C)n1)[C@H]1CCN(C[C@@H](C#N)CCC#N)C1 107505726 YUXSYBFGVYAZDC-CABCVRRESA-N 330.392 1.244 30 40 EDEB Cn1c(=O)n(CC(=O)N(CCC#N)Cc2ccco2)c2ccccc21 58203029 XHGMNUQZJUFVSP-UHFFFAOYSA-N 338.367 1.875 30 40 EDEB N#Cc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1 3315549 PPQXJGIEDCQLCM-UHFFFAOYSA-N 338.319 1.760 30 40 EDEB N#Cc1ccc(N2CCN(C[C@H](O)c3ccc(F)cc3)CC2)nc1 71821781 XXPKKQQIJJADPP-KRWDZBQOSA-N 326.375 1.948 30 40 EDEB N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)Cn2cccn2)cc1 71850979 BZTQMPARXWKHIG-CQSZACIVSA-N 341.396 1.295 30 40 EDEB COC(=O)c1cccn1C1CCN(C(=O)c2cc(C#N)cn2C)CC1 75107086 WBWFETXPDLGXFJ-UHFFFAOYSA-N 340.383 1.962 30 40 EDEB COc1cc(C#N)ccc1OCCCC(=O)N1CCN(C)C[C@H]1C 89937911 QSGMGPMSKWEVNZ-CQSZACIVSA-N 331.416 1.888 30 40 EDEB Cc1cccc(N2C(=O)NC(=O)[C@H](/C=N/Cc3ccccn3)C2=O)c1 408528873 XERZHTZJVBZJCE-BKQORJHRSA-N 336.351 1.860 30 40 EDEB C=CCNC(=O)COc1ccc(S(=O)(=O)N(CC)CC)cc1 408611407 WWYSDHIQZCUHOQ-UHFFFAOYSA-N 326.418 1.398 30 40 EDEB C[C@@H]1CCCN(/C(N)=N/CCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)C1 252586741 SDQQMDMQBZHUEV-LYYZXLFJSA-N 344.459 1.230 30 40 EDEB CC[C@@H](CC#N)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1OC 252496788 PRTKYMYOUSLWMA-JTQLQIEISA-N 346.430 1.069 30 40 EDEB C[C@H]1CN(CC(=O)NC2(C#N)CCCCC2)CCN1c1cnccn1 1616031169 LACHOOYXMGOJGR-HNNXBMFYSA-N 342.447 1.330 30 40 EDEB N#Cc1ccnc(OC[C@H]2CCCN(Cc3nnc4n3CCC4)C2)c1 1776001332 NLDBUIMLXVXVJO-HNNXBMFYSA-N 338.415 1.782 30 40 EDEB CN(CC(=O)N(CCC#N)CC1CCC1)S(=O)(=O)c1ccccc1 75141231 DSDMWERUXAILOS-UHFFFAOYSA-N 349.456 1.849 30 40 EDEB C=CCN1CCN([C@@H](CCC)c2nnnn2C[C@H]2CCCO2)CC1 19501889 MSYOBYFZGNDBPO-CVEARBPZSA-N 334.468 1.497 30 40 EDEB Cc1cc(N2CCCC2)nc(N2CCN(c3cnccc3C#N)CC2)n1 1889103527 BFNLZIVGNSEUJS-UHFFFAOYSA-N 349.442 1.979 30 40 EDEB N#Cc1cccc(N2CCO[C@@H](C(=O)N3CCC(F)(F)CC3)C2)n1 2086882976 JCZNOJCWJSMDNZ-CYBMUJFWSA-N 336.342 1.416 30 40 EDEB N#Cc1ccc(NC(=O)CCN2CCN(C(=O)C3CC3)CC2)cc1 24595882 IVYBCNGASGREJX-UHFFFAOYSA-N 326.400 1.441 30 40 EDEB C#CCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1 12543601 LNXSNARRYFCCFU-UHFFFAOYSA-N 349.456 1.290 30 40 EDEB COc1ccc(OC)c(/C=C/C(=O)OCC(=O)N(C)CCC#N)c1 3309221 UCDLKNWHPCCRAQ-VMPITWQZSA-N 332.356 1.632 30 40 EDEB N#CCCNS(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1 12789659 VXXILXXSJXKQGO-UHFFFAOYSA-N 333.369 1.402 30 40 EDEB O=C1/C(=C\c2ccccc2)N(CCO)S(=O)(=O)c2ccccc21 13729387 IXHMWLYERHFCFO-NTCAYCPXSA-N 329.377 1.907 30 40 EDEB Cc1cc2c(cc1Br)N(CC(=O)NCC#N)C[C@H](C)O2 83403431 QOCJYQZBWXYTRK-JTQLQIEISA-N 338.205 1.985 30 40 EDEB CC1CCN(C(=O)CN2CC[C@@H](CNc3ncccc3C#N)C2)CC1 65502594 KEARKEOHLLELAK-INIZCTEOSA-N 341.459 1.946 30 40 EDEB C#CCN1CCC(C(=O)N[C@@H](C#N)c2cccc(OC)c2OC)CC1 71847783 PCKJIMOZFNXQAQ-INIZCTEOSA-N 341.411 1.730 30 40 EDEB Cc1cc(C)n(C[C@@H]2CN(CC(=O)N[C@@](C)(C#N)C3CC3)CCO2)n1 69349907 MKHSJSPUCPBUHX-WMZOPIPTSA-N 345.447 1.009 30 40 EDEB C=CCn1nnnc1SCC(C)CSc1nnnn1CC=C 69898517 PYBYUPALHYBYKJ-UHFFFAOYSA-N 338.466 1.552 30 40 EDEB N#CCc1ccc(OCC(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cc1 72269635 QOEDBHDSEWPHOW-ROUUACIJSA-N 343.427 1.189 30 40 EDEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)COC 217529883 GMVHAOJINODKAG-SNVBAGLBSA-N 328.390 1.296 30 40 EDEB CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)C(=O)Nc1ccc(C#N)cc1 133460679 CEXUHSSXGIVALP-CVEARBPZSA-N 326.400 1.582 30 40 EDEB N#Cc1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCC2)cc1 1776009420 ZRPJHPXJEMLBSO-UHFFFAOYSA-N 335.429 1.091 30 40 EDEB Cc1cc(N2CCC[C@H](COc3cc(C#N)ccn3)C2)n2ncnc2n1 1776008028 TZZLVAZJDUDREZ-HNNXBMFYSA-N 349.398 1.995 30 40 EDEB C/N=C(\N[C@H]1C[C@H]1C)N[C@@H]1CCN(c2cc(OC)cc(OC)c2)C1 83521511 LINGYXGRWUMELL-XNJGSVPQSA-N 332.448 1.856 30 40 EDEB Cc1nc2ccc(N3CCN(c4cccc(C#N)n4)CC3)nn2c1C 2087000735 RZHDGGXQRLNXNY-UHFFFAOYSA-N 333.399 1.939 30 40 EDEB CN1CCC(CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)CC1 22999040 KPYXCIAUSDBJNW-UHFFFAOYSA-N 334.807 1.608 30 40 EDEB N#CCC[C@@H](C#N)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1 24590767 LHQOWQSJRNEPDM-HNNXBMFYSA-N 343.406 1.825 30 40 EDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)c(OC)c1 891627 KUUSLFGMUUQWRJ-HNNXBMFYSA-N 349.339 1.161 30 40 EDEB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@H]1CO 108138725 QDDJFIFAXCMIHK-YGRLFVJLSA-N 328.821 1.993 30 40 EDEB CCOC(=O)C1=C(C)N/C(=N\[N+](=O)[O-])N[C@@H]1c1ccc([N+](=O)[O-])cc1 107760338 LZQTWWJTBDHWNJ-GFCCVEGCSA-N 349.303 1.214 30 40 EDEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC)nnc12 3295621 XBZJBZXBKJBECZ-UHFFFAOYSA-N 329.385 1.068 30 40 EDEB C=CCNC(=O)CN1CCN(Cc2ccc(F)c3cccnc23)CC1 29710625 BKTJDKLIXUJGPI-UHFFFAOYSA-N 342.418 1.794 30 40 EDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](N(C)C)[C@H](C)C1 84005414 QMUPAQFRZNOGIP-BDJLRTHQSA-N 330.432 1.205 30 40 EDEB C/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NC[C@H]1CCCO1 95959421 NGRCNJYUKKQTQS-CYBMUJFWSA-N 335.404 1.326 30 40 EDEB CC(C)S(=O)(=O)CCN1CCN([C@@H](C#N)c2ccccc2)CC1 89890976 QDFLDIYEFHYTNX-KRWDZBQOSA-N 335.473 1.692 30 40 EDEB COc1ccc(C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cn1 225487066 CRDTXGBIJSUXEE-ZDUSSCGKSA-N 339.355 1.435 30 40 EDEB C[C@@H]1CN(C(=O)c2ccc(CN=C(N(C)C)N(C)C)cc2)C[C@@H](C)O1 225547551 ONMZHEXZPMYVPX-HUUCEWRRSA-N 346.475 1.915 30 40 EDEB CC(=O)N[C@]1(c2nc(C)no2)CCN(c2ccc(F)cc2C#N)C1 591609998 ZFARLTLJECRUCL-MRXNPFEDSA-N 329.335 1.631 30 40 EDEB Cc1nc(C)n(C[C@@H]2CCCN(CC(=O)N[C@@](C)(C#N)C3CC3)C2)n1 69841338 GPTCLPPVZLTQRL-QAPCUYQASA-N 344.463 1.415 30 40 EDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(N(C)C)cc1 4710336 AOEABQAEZXWEEX-HNNXBMFYSA-N 340.387 1.757 30 40 EDEB CC(C)N1C(=O)C[C@@H](Nc2nc(C(F)(F)F)ccc2C#N)C1=O 101455168 YRZQGZYGSBZIHY-SECBINFHSA-N 326.278 1.920 30 40 EDEB Cc1csc(N2CCN(CC(=O)N(CCC#N)CCC#N)CC2)n1 54989349 STCMBHBAFLJOPH-UHFFFAOYSA-N 346.460 1.229 30 40 EDEB Cc1ccccc1S(=O)(=O)O[C@H]1NS(=O)(=O)c2ccccc21 2043677 KKDFWTGOOLHBNV-CQSZACIVSA-N 339.394 1.691 30 40 EDEB in-vitro CNC(=O)[C@H](C#N)C(=O)[C@@H](C)Oc1cccc(Br)c1 102708199 WIKHGWRNVMVVJQ-LDYMZIIASA-N 325.162 1.671 30 40 EDEB C#CCN1C(=O)S/C(=C/c2ccccc2OCC(=O)OC)C1=O 4548240 RVNNNBGXFYNWFQ-UKTHLTGXSA-N 331.349 1.908 30 40 EDEB C=CCNC(=O)[C@@H](C)N1CCN(CCN(C)Cc2ccccc2)CC1 69516949 NKXPZIXTTSCCBH-GOSISDBHSA-N 344.503 1.427 30 40 EDEB N#Cc1ccc(OC[C@H](O)CN2CCC[C@@H]2Cn2cncn2)cc1 69703072 JOSJHWAVTFNUPH-HZPDHXFCSA-N 327.388 1.054 30 40 EDEB C[C@](C#N)(NC(=O)COC(=O)c1ccccc1NCCO)C1CC1 9162797 RWOQXDXDHRENHR-QGZVFWFLSA-N 331.372 1.056 30 40 EDEB Cc1ccn(-c2ccc(N(C)CCCc3n[nH]c(N)c3C#N)nn2)n1 89700646 DDQFTOMQXRAZPA-UHFFFAOYSA-N 337.391 1.217 30 40 EDEB CN(Cc1ccccc1)S(=O)(=O)/N=C(\O)CCCn1cccn1 78556491 QCKHZPMDGUVJHP-UHFFFAOYSA-N 336.417 1.997 30 40 EDEB CN(C)C(=O)[C@@H]1CC[C@H](C/N=C(/O)c2c(F)ccc(O)c2F)O1 330903061 YBYAZGBMBLXAHL-KCJUWKMLSA-N 328.315 1.611 30 40 EDEB N#Cc1ncn(Cc2cc3c(c(Cn4cnc(C#N)n4)c2)OCCC3)n1 95364750 HVSZUSRLCFDYDH-UHFFFAOYSA-N 346.354 1.035 30 40 EDEB CC#CCNC(=O)c1cnn(C(C)(C)C)c1I 585132337 ULUXWPITMMENSA-UHFFFAOYSA-N 345.184 1.996 30 40 EDEB C=CCSCCNC(=O)NCC[C@]1(O)C(=O)Nc2ccccc21 1615589583 ZCAGWNSHHCVHIT-MRXNPFEDSA-N 335.429 1.435 30 40 EDEB COCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)Nc2ccc(C#N)cc2)C1 69816268 VMLGXPCUMBLQLB-DZGCQCFKSA-N 344.415 1.953 30 40 EDEB CC(C)n1cc([C@@]2(O)CCN(Cc3ccc(F)cc3C#N)C2)nn1 583618148 GATXWHXQMNOCMR-QGZVFWFLSA-N 329.379 1.963 30 40 EDEB COCc1nsc(N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)n1 1889090963 DPLDWTHJOJEAIC-OLZOCXBDSA-N 342.428 1.666 30 40 EDEB COC(=O)c1ccc(CCNS(=O)(=O)c2ccc(C#N)cc2)cc1 24484664 NMGRBXWSZXJOPS-UHFFFAOYSA-N 344.392 1.866 30 40 EDEB NC(=O)c1ccccc1OCC#CCNC(=O)Cc1ccc(F)cc1 85558783 VXCHIOXYNQYPMZ-UHFFFAOYSA-N 340.354 1.666 30 40 EDEB N#CCc1cccc(C(=O)NC2CCC(C(=O)NC(N)=O)CC2)c1 79105925 ZYRZWHSRCUWUGP-UHFFFAOYSA-N 328.372 1.236 30 40 EDEB C=C1C[C@]23C[C@H]4[C@H]5[C@]67CC(=O)C[C@@]5(C)CN4[C@@H]6[C@@H]2[C@H](O)[C@H]1C(=O)[C@@H]37 100393231 QVLOTMSROKOJAF-KCGURTLXSA-N 325.408 1.180 30 40 EDEB biogenic,in-vitro Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1cnn(C)c1C 46017444 BAPYLUCUJQXJJB-GFCCVEGCSA-N 341.415 1.715 30 40 EDEB C[C@H](C#N)CN(C)c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O 48367264 ZAQLOYOEASHGIQ-SNVBAGLBSA-N 330.431 1.089 30 40 EDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1C 5370189 FIRLGONSTQMHGI-PSVJWRSCSA-N 338.454 1.925 30 40 EDEB C[C@H](OC[C@@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 69282980 CNQXQPDRPNXAIR-AAEUAGOBSA-N 338.385 1.788 30 40 EDEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@H]4CONC4=O)[C@H]3C[C@H]12 35361880 IFKMDEXLRALQAE-PCBKOEHESA-N 334.416 1.320 30 40 EDEB biogenic CC/N=C(/NCCC(=O)N1CCOc2ccccc2C1)NC1CC1 96456238 WOTXMZZXVZIYCF-UHFFFAOYSA-N 330.432 1.515 30 40 EDEB C#CCN(Cc1cccc(C)n1)S(=O)(=O)c1cn(C(C)C)cn1 95973698 LGOIMVITTRNQBO-UHFFFAOYSA-N 332.429 1.992 30 40 EDEB COc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1OC 190967 QGOFMXFNTYAVTA-LICLKQGHSA-N 345.380 1.776 30 40 EDEB N#Cc1ncn(CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)n1 25607446 FGWXWKGFMLLMBZ-UHFFFAOYSA-N 333.355 1.852 30 40 EDEB CCCN(CC#N)C(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O 40556321 UCEBSFOITMBGHY-UHFFFAOYSA-N 343.383 1.695 30 40 EDEB C=CCn1nnnc1SCC(=O)N1CCc2ccc([N+](=O)[O-])cc21 52910585 OAGGVXKMIZUIFN-UHFFFAOYSA-N 346.372 1.449 30 40 EDEB CN(C)C(=NCCNS(=O)(=O)c1cccc(Cl)c1)N(C)C 97001240 VEPUDLJTKUCHDH-UHFFFAOYSA-N 332.857 1.098 30 40 EDEB N#Cc1ccc(CN2CCN(C(=O)c3ccc4[nH]nnc4c3)CC2)cc1 12539968 DJRRYBARLWDCAI-UHFFFAOYSA-N 346.394 1.788 30 40 EDEB N#C[C@H](NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)[C@@H]1CCOC1 58312998 MFVLQKDPMJVXJT-DOMZBBRYSA-N 332.360 1.832 30 40 EDEB COc1cc(/C=C/C(=O)N(C)C[C@H](C)C#N)ccc1OCC(N)=O 58341770 BEOGGRDTTIZWKS-HOSRBBHYSA-N 331.372 1.191 30 40 EDEB Cc1cccc(C)c1OC[C@H](O)Cn1nc(C)c(C)c(C#N)c1=O 28915648 CUTQQLUTHXOBBK-OAHLLOKOSA-N 327.384 1.789 30 40 EDEB N#CCOC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 25647871 JUFWBTYOPVYKKC-MRVPVSSYSA-N 334.806 1.621 30 40 EDEB CCn1c(=O)[nH]c2cc(C(=O)N[C@@H](C#N)CC(C)C)ccc2c1=O 69537660 WJSRDAHHYITNJF-GFCCVEGCSA-N 328.372 1.378 30 40 EDEB CCc1ncc2c(n1)CN(CC(=O)Nc1sccc1C#N)CC2 69849255 LLJYYWVEUORZNK-UHFFFAOYSA-N 327.413 1.969 30 40 EDEB N#Cc1cc(F)ccc1CN1CCN(c2ccc3nncn3n2)CC1 69878876 VQBMPCWFYFBOLG-UHFFFAOYSA-N 337.362 1.457 30 40 EDEB CC/N=C(/NCCc1cccc(F)c1)NC[C@@H](O)COCC1CC1 95397708 XEJPPIXENPHJCU-QGZVFWFLSA-N 337.439 1.711 30 40 EDEB C=CCN1CCN(C)C2(CCN(Cc3ccc(OC)cc3)CC2)C1=O 96050061 RGTQHVWEEKGLJI-UHFFFAOYSA-N 343.471 1.990 30 40 EDEB C#CC1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1 583651950 WNVUYDKOBRXKHF-OAHLLOKOSA-N 332.425 1.179 30 40 EDEB CCOCCNS(=O)(=O)c1ccc(C#N)cc1N1CCCCC1 1615051181 WJPMIWZRBSILEV-UHFFFAOYSA-N 337.445 1.863 30 40 EDEB CO[C@@H](CS(=O)(=O)Oc1ccc(C#N)cc1)[C@@H]1CCCOC1 1615585301 AYBUJOMAJGCZNW-HIFRSBDPSA-N 325.386 1.708 30 40 EDEB N#Cc1cncc(N2CCN(CCOc3ccccc3C#N)CC2)n1 1615585404 FALPPUPZYLBWFA-UHFFFAOYSA-N 334.383 1.421 30 40 EDEB C[C@@](C#N)(NC(=O)Cn1cc(I)cn1)C1CC1 76018386 KBTOADQYRYYCKO-NSHDSACASA-N 344.156 1.296 30 40 EDEB C[N+]1(C[C@H]2CN(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)O2)CCCCC1 1684402 YTIZWEPUEYDIFT-BPKVKKHESA-N 337.356 1.973 30 40 EDEB O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccco1 489633 RQYWIUHDNQFNRB-BSNPHMGVSA-N 348.362 1.891 30 40 EDEB biogenic N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCCCCCC2)c1=O 31458163 OOPUNMLNQHXSPT-UHFFFAOYSA-N 330.388 1.009 30 40 EDEB C=CCNC(=O)[C@@H](C#N)C(=O)[C@H]1CC(=O)N(c2ccccc2CC)C1 103504636 KJFOLRKKELISKL-GJZGRUSLSA-N 339.395 1.613 30 40 EDEB COc1ccc(/C(N)=N/OCC(=O)Nc2cccc(C)c2C)cn1 58178791 FELNNSUQVQQJDO-UHFFFAOYSA-N 328.372 1.983 30 40 EDEB N#C[C@]12C(=O)NC(=O)[C@]1(C#N)[C@@H]1C=C[C@@H]2[C@H]2C(Br)=C[C@@H]21 104284336 IWHHHNOLCACJGE-FWQHIGOGSA-N 330.141 1.003 30 40 EDEB C=CCOc1cc(N(CC)CC)ccc1C=C1C(=O)NC(=O)NC1=O 4859511 FXRBKGPMVONRHQ-UHFFFAOYSA-N 343.383 1.847 30 40 EDEB CC[C@H]1CN(CC(=O)Nc2sccc2C#N)CCN1CCOC 69849561 LWWFNMFYYLPHRR-AWEZNQCLSA-N 336.461 1.601 30 40 EDEB C=CCNC(=O)NC(=O)CSc1nc2cc(Cl)cnc2[nH]1 8778558 MYGYHZMCZKSVPD-UHFFFAOYSA-N 325.781 1.715 30 40 EDEB Cc1oc(NC(=O)[C@H](C)N2CCN(C(C)(C)CO)CC2)c(C#N)c1C 72289467 AVHVHKIYCQJSMI-ZDUSSCGKSA-N 348.447 1.484 30 40 EDEB C=CCNC(=O)CNC(=O)NCc1cc(F)cc(Br)c1 95991013 HAINYPGRBKNUSX-UHFFFAOYSA-N 344.184 1.690 30 40 EDEB C=CCNC(=O)CN(CC)S(=O)(=O)c1cc(C)ccc1OC 39985467 GOJCTNRKHZYGHV-UHFFFAOYSA-N 326.418 1.316 30 40 EDEB C[C@@H]1C[C@H](C(=O)NCCn2cc(C#N)c(O)nc2=O)CC(C)(C)C1 585130970 HGKJPVFYPACZLL-NEPJUHHUSA-N 332.404 1.399 30 40 EDEB N#C[C@H]1COCCN1S(=O)(=O)c1ccc(F)c(Br)c1 96436435 ORVCKHDVJVLWGM-QMMMGPOBSA-N 349.181 1.501 30 40 EDEB N#CC[C@]1(O)CCN(C(=O)NCCc2ccn(-c3ccccc3)n2)C1 591942534 URESCUDFNFDCSD-SFHVURJKSA-N 339.399 1.475 30 40 EDEB CC(C)(CNC[C@@H](O)COc1ccc(CC#N)cc1)N1CCOCC1 22786588 GKFOZSJAXBCMQG-QGZVFWFLSA-N 347.459 1.193 30 40 EDEB N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc1 33632070 QSMMWBHZOQAZHU-UHFFFAOYSA-N 346.387 1.603 30 40 EDEB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(C#N)cn1 54360090 QWELABLAGPVOTM-UHFFFAOYSA-N 349.438 1.734 30 40 EDEB CCC(CC)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCCC1 24203774 AIWJDQREELVIHQ-HNNXBMFYSA-N 347.463 1.268 30 40 EDEB C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1 4094918 KCZYLPUGIBIWHO-UHFFFAOYSA-N 329.335 1.209 30 40 EDEB biogenic CN1C(=O)N[C@@](C)([C@@H]2CCCN(Cc3ccc(C#N)cc3)C2)C1=O 76059406 PVLGUKBFIBFKHV-QAPCUYQASA-N 326.400 1.711 30 40 EDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2 101309795 RREDZGKKYHEPHL-UEOQCXMFSA-N 342.486 1.682 30 40 EDEB Cc1c(CNCc2ccccc2S(=O)(=O)N(C)C)cc(C#N)n1C 48308589 COXIDCGKTXCSMR-UHFFFAOYSA-N 346.456 1.745 30 40 EDEB Cc1ccc2nc3c(cc(C#N)c(=O)n3Cc3cccnc3)c(=O)n2c1 13207077 VRCWTXJEHMMVDF-UHFFFAOYSA-N 343.346 1.633 30 40 EDEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2OC(C)C)C1=O 69518816 UAUBFBFNSVELMW-UHFFFAOYSA-N 345.355 1.389 30 40 EDEB CCc1cc(N2CC[C@H](CNc3ccc(C#N)cn3)C2)n2ncnc2n1 65464548 XVEYFGJMADDZQH-CQSZACIVSA-N 348.414 1.892 30 40 EDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)[C@@H](O)c2ccccc2)C1 225485606 QEYVLOLHFCRLMM-HOCLYGCPSA-N 338.367 1.452 30 40 EDEB CC(C)N1CCN(CC#N)[C@]2(CCN(C(=O)c3ccsc3)C2)C1=O 96076987 OXNBYMOIMLMWTP-KRWDZBQOSA-N 346.456 1.409 30 40 EDEB N#Cc1ccc(F)c(NS(=O)(=O)c2cnn([C@@H]3CCOC3)c2)c1 585128411 ANTKNLFNYOJGSW-LLVKDONJSA-N 336.348 1.656 30 40 EDEB CO/N=C(/C(=O)Nc1ccc(CCN(C)C)cc1)c1csc(=N)[nH]1 585121425 OZHDWCVWYCUZHN-XSFVSMFZSA-N 347.444 1.649 30 40 EDEB Cn1cnc2c(N3CCC[C@@H](COc4cc(C#N)ccn4)C3)ncnc21 1776001801 MHJJGIDBRLCKJD-CQSZACIVSA-N 349.398 1.925 30 40 EDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1 83927530 IJHSGSXNAKKJPN-WBAXXEDZSA-N 343.427 1.383 30 40 EDEB C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@@]3(O)[C@H]1C5 164342862 UZHSEJADLWPNLE-UTRMSSBJSA-N 327.380 1.301 30 40 EDEB in-vitro N#Cc1ccc(N2CCCN(c3ncnc4c3CCCC4)CC2)nn1 2086884818 VCILGLCDVFPHDY-UHFFFAOYSA-N 335.415 1.734 30 40 EDEB C[C@H]1CCc2c(sc(NC(=O)CCN3CCNC(=O)C3)c2C#N)C1 40480340 MASJWRLFPWWMSY-NSHDSACASA-N 346.456 1.505 30 40 EDEB CN(C/C(O)=N/c1nnc(C2CC2)s1)[C@@H]1CCS(=O)(=O)C1 40501016 HAFGOEMBCMDEAR-SECBINFHSA-N 330.435 1.122 30 40 EDEB N#CC1(NC(=O)CN2CCC(N3CCNC3=O)CC2)CCCCCC1 52215851 FYZBZZBYSSFMMP-UHFFFAOYSA-N 347.463 1.209 30 40 EDEB C#CCn1c(=O)c2c3c(cnc2n(CC)c1=O)C(=O)CC(C)(C)C3 22610626 ILPBLSMYMREBBI-UHFFFAOYSA-N 325.368 1.366 30 40 EDEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1O 408719025 GDIJZEOOYDFQEA-ZRGQXXONSA-N 326.352 1.932 30 40 EDEB CCOc1ccc(C#N)cc1NC(=O)NCCNc1ncccn1 69486531 QDZURSZONDZIQF-UHFFFAOYSA-N 326.360 1.981 30 40 EDEB N#Cc1cnn(-c2cccc(C(=O)Nc3ccccc3C(N)=O)c2)c1N 69666291 ZNWVTLWXSZDSEF-UHFFFAOYSA-N 346.350 1.677 30 40 EDEB C=CCNC(=O)CN(CC(=O)NCC=C)Cc1ccccc1OC 32831214 QAZCYCQTCFRROL-UHFFFAOYSA-N 331.416 1.102 30 40 EDEB Cn1nccc1CN/C(=N/C1CCCC1)NCc1nc(C2CC2)no1 195564420 WALCXENMTZKMEG-UHFFFAOYSA-N 343.435 1.859 30 40 EDEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(Cc2ccccn2)C3)nc1 96109098 KOFLDZTTYSBJHG-APWZRJJASA-N 336.395 1.876 30 40 EDEB N#C[C@]1(N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1 242648744 RFRZFSVAYUZOFH-BBWFWOEESA-N 342.376 1.576 30 40 EDEB COCCN(C)c1ncc(S(=O)(=O)N[C@H](C)CC#N)cc1Cl 1615045893 DFZDTYNPZVDADO-SNVBAGLBSA-N 346.840 1.398 30 40 EDEB CC(=O)C1=C(O)C(=O)N(CCCNCCO)[C@H]1c1cccc(F)c1 19923237 KYAZYNGYCBDATG-HNNXBMFYSA-N 336.363 1.082 30 40 EDEB COc1cc(C(=O)O[C@H]2[C@H]3C=CO[C@@H](C)[C@H]3[C@@]3(CO)O[C@@H]23)ccc1O 2061000792 DVELQCYNMSLGKX-KVIOEFACSA-N 348.351 1.235 30 40 EDEB CCOC(=O)C1=C(C)NC(=O)[C@H](C#N)[C@H]1c1ccc([N+](=O)[O-])cc1 100699567 RGRDVGBNPGHMNU-TZMCWYRMSA-N 329.312 1.785 30 40 EDEB Cn1c(Nc2ccc(OC(F)F)c(F)c2)c(C#N)c(=O)n(C)c1=O 52463852 UDHXDNLHHBXXSZ-UHFFFAOYSA-N 340.261 1.440 30 40 EDEB N#Cc1cccnc1N1CCN(CC(=O)N2CCCCCC2)CC1 29848494 UAJVOAWICYQSDQ-UHFFFAOYSA-N 327.432 1.478 30 40 EDEB N#CCCNS(=O)(=O)c1cccc(C(=O)NCc2ccccn2)c1 12608541 KPEJLKXXYPDQRQ-UHFFFAOYSA-N 344.396 1.204 30 40 EDEB COC[C@](C)(C#N)NC(=O)c1cn(-c2cccc(Cl)c2F)nn1 96494064 ZSVWIYVOKHVOIF-AWEZNQCLSA-N 337.742 1.718 30 40 EDEB Cc1ccc(S(=O)(=O)N2C[C@@](C#N)(CO)N[C@H]3CCCC[C@@H]32)cc1 306145583 JHWBFOQRAGOJTQ-ULQDDVLXSA-N 349.456 1.155 30 40 EDEB C=CCO[C@H](C)C(=O)N1CCN(C(=O)Cc2ccc(C)cc2)CC1 69326374 OMMZMNWWEAVXNX-MRXNPFEDSA-N 330.428 1.799 30 40 EDEB C=CCn1cnnc1S[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 8394898 ZCDLBKRFQZZBDC-SNVBAGLBSA-N 331.401 1.682 30 40 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N#CCC[C@@H](C#N)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 44892229 SHIAMUHZWCOACU-KRWDZBQOSA-N 346.456 1.578 30 40 EDEB C=CCOC(=O)CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC 4014060 CWFJALXWVWMLHD-LLVKDONJSA-N 347.433 1.905 30 40 EDEB CCc1nc([C@H]2CCCN2C(=O)CN(C)c2ccc(C#N)cn2)no1 72299156 BXBZDSWIEVQFLI-CYBMUJFWSA-N 340.387 1.699 30 40 EDEB C=CCOC[C@H]1CN(C(=O)c2cnc(C)cn2)Cc2nccn2C1 96187843 VVBBLSOBHQYKRC-CQSZACIVSA-N 327.388 1.456 30 40 EDEB C=CCN1CC[C@]2(CN(S(=O)(=O)c3cccs3)C[C@H]2C)C1=O 96201686 HGRUOHWZFAQLFG-IUODEOHRSA-N 340.470 1.793 30 40 EDEB COc1cccc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)c1OC 14230757 ZZGNURWZIHSPGL-AWEZNQCLSA-N 327.344 1.712 30 40 EDEB CCOC(=O)c1ccc(N(C)CCCc2n[nH]c(N)c2C#N)nc1 24054826 CHRCWYKEGXPWNV-UHFFFAOYSA-N 328.376 1.504 30 40 EDEB N#Cc1cc2c(nc1N1CCC(N3CC[C@@H](O)C3)CC1)CCCC2 596541587 ZNYKCJDNCNVLMK-QGZVFWFLSA-N 326.444 1.867 30 40 EDEB