smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(CCC#N)C(=O)COC(=O)c1ccc(Br)o1 3284477 FFQVCQCVLOAVKK-UHFFFAOYSA-N 315.123 1.571 30 40 DDEB N#Cc1ccc(OCC(=O)OCC(=O)NC2CCCC2)cc1 3260017 ZFBQWGHIVXEEHL-UHFFFAOYSA-N 302.330 1.539 30 40 DDEB CO[C@@H]1C[C@H](O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O1 4994951 PNKAKHFURWYOSW-SAXRGWBVSA-N 316.375 1.211 30 40 DDEB C[C@@H](C#N)CN(C)C(=O)NCCOc1ccc2c(c1)OCO2 44972033 IDCPBISQFPIORC-NSHDSACASA-N 305.334 1.595 30 40 DDEB C[C@@H]1C[C@@H](N2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)C(=O)O1 12734048 WEKOTIWLMGRFIM-ULMHFPJVSA-N 313.313 1.029 30 40 DDEB N#Cc1c(F)cccc1NC[C@@H]([C@H]1CCOC1)N1CCOCC1 48312445 POVWVIOSPMETDZ-GUYCJALGSA-N 319.380 1.847 30 40 DDEB O=C(NC(=S)/N=C1/NCCS1)c1ccc2c(c1)OCCO2 21596191 PZJYKPFDQRYBER-UHFFFAOYSA-N 323.399 1.165 30 40 DDEB C[C@H]1CN(c2ccc(C#N)cn2)CCN1c1ccc2nncn2n1 69514093 IPCGSSNNQBQJGK-LBPRGKRZSA-N 320.360 1.106 30 40 DDEB C#CCN(C[C@@H]1CCCO1)C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 72295103 QGKNYFGBFKAELT-XQLPTFJDSA-N 306.406 1.624 30 40 DDEB C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc(C)ccc3N(C)C2)C1=O 8997644 CVWNEFQZMVTKDM-KRWDZBQOSA-N 313.357 1.238 30 40 DDEB biogenic Cc1csc(=O)n1C/C(O)=N/S(=O)(=O)C1CCCC1 86056477 XDDMNMINTPOBHB-UHFFFAOYSA-N 304.393 1.447 30 40 DDEB C#CCCN1CCN(C(=O)Cc2ccccc2OC(F)F)CC1 75141044 ZMJLMQCGUWPSJC-UHFFFAOYSA-N 322.355 1.998 30 40 DDEB COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1O 409407906 VYZUELWVPSFYKV-TXFQPVFDSA-N 312.325 1.542 30 40 DDEB Cc1cc(C(=O)NCC#N)ccc1I 69871514 IHHAQPHTBCYICM-UHFFFAOYSA-N 300.099 1.853 30 40 DDEB CCOC(=O)C1=C(C)N/C(=N\C#N)N[C@@H]1c1ccc(OC)cc1 72448792 IRVWRIRHIJKCLY-CQSZACIVSA-N 314.345 1.603 30 40 DDEB C=CCNC(=O)CN1CCN(c2ncc(C#N)cc2Cl)CC1 69379545 CHKOJRDHZAFOPZ-UHFFFAOYSA-N 319.796 1.031 30 40 DDEB N#CCn1nc(-c2ccc([N+](=O)[O-])cc2)cc(C(=O)O)c1=O 225963618 FUQOJLGYXHCIGT-UHFFFAOYSA-N 300.230 1.040 30 40 DDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)Cc2cccnc2)C1 225486320 ZGXQYWRFERWWDV-AWEZNQCLSA-N 323.356 1.356 30 40 DDEB N/C(=N/Cc1cc(F)ccc1Br)N1CCOCC1 95948311 AMTZIJNNGPQKGN-UHFFFAOYSA-N 316.174 1.735 30 40 DDEB N#Cc1c(F)cccc1NCCNC(=O)c1cc[n+]([O-])cc1 53468767 QOHWDPZKXUOVDV-UHFFFAOYSA-N 300.293 1.173 30 40 DDEB N#CCSC/C(O)=N/S(=O)(=O)Cc1ccccc1C#N 42307950 ISVGMKKSOVHERI-UHFFFAOYSA-N 309.372 1.601 30 40 DDEB CCOC(=O)[C@H](C#N)[C@@H](c1cccnc1)c1[nH]c(C)nc1O 125553 NNOKZEKOXJCBCU-VXGBXAGGSA-N 300.318 1.654 30 40 DDEB C=CCNC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 8316769 DFCYMPNJEFOQNM-ZDUSSCGKSA-N 324.402 1.060 30 40 DDEB CC[C@H]1CN(CCOc2ccccc2C#N)CCN1C[C@@H](C)O 75129461 NGGCTLXDTKTVLK-WBVHZDCISA-N 317.433 1.714 30 40 DDEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1C 101319069 XDYLEGTYJHUFFV-CGWHOVSOSA-N 304.437 1.149 30 40 DDEB CCOC(=O)c1cnn(-c2ccc(Cl)nn2)c1/N=C/N(C)C 1811748 DXCHXZSHKAFKDR-OVCLIPMQSA-N 322.756 1.714 30 40 DDEB N#Cc1cccc(S(=O)(=O)N[C@@H]2CCN3CCCC[C@H]23)c1 44937576 TYAWFOARTNHVGL-HUUCEWRRSA-N 305.403 1.463 30 40 DDEB CN(C)CCN(C[C@H]1CCCO1)C(=O)c1cccc(CC#N)c1 70006885 CNLDNBNVFNPYCX-QGZVFWFLSA-N 315.417 1.935 30 40 DDEB CC[C@H](O)CN1CCN(C(=O)c2cccc(CC#N)c2)CC1 70015867 NKSFRUNGIANYOG-INIZCTEOSA-N 301.390 1.281 30 40 DDEB C#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 13676617 GHEXEERTZYTTDD-AWEZNQCLSA-N 302.374 1.872 30 40 DDEB N#Cc1ccccc1OCC(=O)N(CCC(N)=O)c1ccccc1 14162304 VJUWIBNLEUHBTG-UHFFFAOYSA-N 323.352 1.846 30 40 DDEB C[C@@H](Cn1cccn1)NC[C@@H](O)COc1ccc(C#N)cc1 69777888 KJLFKLMNYPFPHI-DZGCQCFKSA-N 300.362 1.173 30 40 DDEB C=CCS(=O)(=O)c1ccc(C)cc1S(=O)(=O)CC=C 4704599 RZBKNPVKAVYKMX-UHFFFAOYSA-N 300.401 1.914 30 40 DDEB Cc1cc(-c2nnc(S)n2/N=C/c2ccc(O)c(O)c2)[nH]n1 4727802 ZPDAEOPEGXKSLD-MKMNVTDBSA-N 316.346 1.559 30 40 DDEB CC(C)N1C(=O)N[C@@H]2CN(C(=O)NCC3(CC#N)CC3)CC[C@@H]21 517975266 NJMOIBJBUMVVFD-OLZOCXBDSA-N 319.409 1.266 30 40 DDEB Cn1ncnc1/N=C(\O)N(Cc1ccccc1)CC(C)(C)O 96493139 RLBZUISGSCQADS-UHFFFAOYSA-N 303.366 1.634 30 40 DDEB O=C(N[C@@H](C(=O)NO)[C@H](NO)c1ccccc1)c1ccccc1 4522198 AFFHPTMDJNPBLI-ZIAGYGMSSA-N 315.329 1.011 30 40 DDEB COC(=O)/C=C1\SC(N/N=C/c2ccc(Cl)cc2)=NC1=O 13110465 XFVSULLQABBGSH-GLAPMDOXSA-N 323.761 1.950 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(O)c(OC)c2)C1=O 15009121 XYKBVLJWQOIINI-YFHOEESVSA-N 302.286 1.049 30 40 DDEB N/C(Cc1ccccc1Cl)=N/OCC(=O)NCC(F)(F)F 67711767 OGAZXDGDCKQBNM-UHFFFAOYSA-N 323.702 1.850 30 40 DDEB O=C1CC(=O)N2C(c3ccccc3)=CS[C@@]2(OCCS)N1 9190220 GLSZDQOWNJRFOV-AWEZNQCLSA-N 322.411 1.638 30 40 DDEB N#Cc1ccc(CN2CCCN(C(=O)c3ncccn3)CC2)cc1 69970050 TYAYEELCLXUMAD-UHFFFAOYSA-N 321.384 1.696 30 40 DDEB C/C(=N\NC(=S)N1CCOCC1)c1cnc2ccccc2n1 16137156 UMCVBRAYQJBHMC-WOJGMQOQSA-N 315.402 1.561 30 40 DDEB N#Cc1ccccc1/C=C/C(=O)N1CCN(c2cnccn2)CC1 25834872 FERYTVOZTCLOBP-AATRIKPKSA-N 319.368 1.710 30 40 DDEB COCCOc1ccccc1CN/C(N)=N/C[C@@H]1CCCO1 58405072 SSGKKEAKGGBIPY-AWEZNQCLSA-N 307.394 1.295 30 40 DDEB C=CCN[C@H](CC(=O)Nc1ccc(OC)cc1OC)C(=O)O 6441385 FTUFUUBWJDRPCN-GFCCVEGCSA-N 308.334 1.261 30 40 DDEB CCN(Cc1ccc(OC)c(F)c1)C(=O)Cn1cnc(C#N)n1 14144001 MRARLWDHEQASNM-UHFFFAOYSA-N 317.324 1.346 30 40 DDEB CCN1CCN(C(=O)[C@H](C)Sc2cc(C#N)ccn2)CC1 71918581 JUARSRHNXACPQA-LBPRGKRZSA-N 304.419 1.598 30 40 DDEB CS(=O)(=O)N[C@H]1CCN(CC#Cc2ccccc2Cl)C1 95432389 DJYSFJKZTPHCHQ-ZDUSSCGKSA-N 312.822 1.315 30 40 DDEB N#CC1(NC(=O)COC(=O)c2ccc(F)cc2N)CCCC1 7376808 IHXIKASFFWSVEA-UHFFFAOYSA-N 305.309 1.517 30 40 DDEB CC(C)(O)[C@@H]1CCCN1C[C@@H](O)COc1ccccc1C#N 528424339 MBUJOSKWLIDVNC-ZBFHGGJFSA-N 304.390 1.533 30 40 DDEB CN(C)c1ncccc1NS(=O)(=O)c1cccc(C#N)c1 97101388 HHTBIWQSRUADPK-UHFFFAOYSA-N 302.359 1.820 30 40 DDEB CCCCCCC[C@@H]1OC(=O)CC[C@H](O)C=C[C@@H](O)[C@@H]1O 585660642 NGMQJZCKXKTQID-NYTXWWLZSA-N 300.395 1.691 30 40 DDEB biogenic,in-vitro CC(=O)c1cccc(O[C@@H](C)C(=O)[C@H](C#N)C(=O)NC(C)C)c1 103987386 SPLPLNJLUZVLGW-WFASDCNBSA-N 316.357 1.890 30 40 DDEB N#Cc1ccccc1NC(=O)[C@@H](CC(=O)O)NCc1ccco1 522984 LITXADBGBNACOM-CQSZACIVSA-N 313.313 1.723 30 40 DDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)c(O)c1)[C@H]1C=C[C@H]2CC1 100237100 KSLXZVZLLJCENW-UXBRRJIYSA-N 312.325 1.629 30 40 DDEB N#Cc1ncn(CC(=O)Nc2ccnn2Cc2cccs2)n1 21915179 KPKBPAUTNDQAJY-UHFFFAOYSA-N 313.346 1.095 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1nccs1 75111028 PUHQEXGMDSFGQZ-UHFFFAOYSA-N 316.386 1.569 30 40 DDEB C[C@H]1CN(S(C)(=O)=O)CC[C@H]1NCc1cccc(C#N)c1 106918541 NNMKPNOIKJIZSD-SWLSCSKDSA-N 307.419 1.318 30 40 DDEB C=CCNC(=O)Nc1nnc(SCC(=O)OCC)s1 47781460 RBZVNMGNRUFJGM-UHFFFAOYSA-N 302.381 1.501 30 40 DDEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OC(C)=O)cc2)S1 5457879 FVWXGHNHGHLJPO-GHXNOFRVSA-N 304.327 1.718 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(O)cc1)[C@@H]1C[C@@H]31 409182566 MPIHLPMBQLXPQW-NPJSOAITSA-N 308.337 1.779 30 40 DDEB COCCN1CC[C@H](CNC(=O)c2cccc(CC#N)c2)C1 69666020 QOAAKIYMCOMBSR-OAHLLOKOSA-N 301.390 1.451 30 40 DDEB C[C@H]1C[C@@H](C)CN(C[C@@H](C)NS(=O)(=O)CCCC#N)C1 96470350 OJIPSSBNVRHKET-HZSPNIEDSA-N 301.456 1.576 30 40 DDEB C/N=C(/NCc1ccco1)N1CCN(C[C@@H]2CCCO2)CC1 84136323 KESKRVXVTPWVTC-HNNXBMFYSA-N 306.410 1.152 30 40 DDEB C[C@H](C(=O)N[C@@H](C#N)[C@@H]1CCOC1)N1CCc2ccccc2C1 95398828 LXESZRAGCFGLRX-XYPHTWIQSA-N 313.401 1.478 30 40 DDEB Cn1c([C@H](C#N)C(=O)NCc2ccncc2)nc2ccccc21 95455109 QBIWJLICJDFQQA-ZDUSSCGKSA-N 305.341 1.892 30 40 DDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 95915235 VSWNJJOOHCPGKU-HAPAKHMDSA-N 324.427 1.698 30 40 DDEB CCc1nnc(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1N 5719464 ONGZUARSTRSAJE-LZYBPNLTSA-N 320.353 1.026 30 40 DDEB CN(C)c1cc(N2CCN(c3ccc(C#N)cn3)CC2)ncn1 891952096 HSNPKQJKKITUCL-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB C[C@@](C#N)(NC(=O)CN1CCC[C@H](c2ncc[nH]2)C1)C1CC1 80958921 PZEINXUFNQPJJE-LRDDRELGSA-N 301.394 1.398 30 40 DDEB Cn1c(N/N=C/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 2566396 HPHVRPLYQGBSPP-PNTUOKEUSA-N 324.344 1.071 30 40 DDEB CCCn1nc(C(=O)N(C)Cc2cccc(C#N)c2)ccc1=O 44909017 HHLXTMWTWBRLNB-UHFFFAOYSA-N 310.357 1.797 30 40 DDEB Cc1nnc(NC(=O)NCCNc2ncccc2C#N)s1 44971945 OYHWMJKNFWQTDV-UHFFFAOYSA-N 303.351 1.347 30 40 DDEB N#Cc1ccc(NCCc2ccc(S(N)(=O)=O)s2)nc1 49320889 RUCNSYDJONMGAY-UHFFFAOYSA-N 308.388 1.317 30 40 DDEB CCCC/N=C(/NCCc1ccccn1)N1CCC[C@@H](O)C1 69617336 KDJGECFLAPWJOZ-MRXNPFEDSA-N 304.438 1.827 30 40 DDEB C#CCNC(=O)CCNC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 69618802 VUGCHINDAWHYPL-UONOGXRCSA-N 304.777 1.699 30 40 DDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nn2cnnc2s1 9125627 FGIHLXFRZXAGJL-MRVPVSSYSA-N 314.330 1.463 30 40 DDEB N/C(=N/C[C@H]1CCCO1)NCc1ccnc(OC2CCCC2)c1 69737783 BEDNDRFMBYTVCJ-OAHLLOKOSA-N 318.421 1.986 30 40 DDEB N#CC1(CS(=O)(=O)NC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1 96013364 PCNGBUVTNNTUSL-QWHCGFSZSA-N 322.361 1.679 30 40 DDEB C[C@H](NC(=O)C1(C#N)CCCC1)c1nnnn1-c1ccccc1 79361260 RGGVUPHEOVALPH-LBPRGKRZSA-N 310.361 1.923 30 40 DDEB Cc1nn(Cc2cc(-c3cnn(C)c3C)no2)c(=O)c(C#N)c1C 274359962 RXVQUNVPLKVUJF-UHFFFAOYSA-N 324.344 1.477 30 40 DDEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC(C(N)=O)CC1 43833085 CWGFVBRCFLROBT-LLVKDONJSA-N 301.346 1.049 30 40 DDEB C=C(Br)CNC(=O)N[C@H](CO)Cc1ccccc1 153081048 QNOWVXPWPRPTDB-LBPRGKRZSA-N 313.195 1.798 30 40 DDEB C=CCc1ccccc1OC[C@H](O)CN1C(=O)NC(C)(C)C1=O 199222 TYDOGTWUTRFOEM-CYBMUJFWSA-N 318.373 1.485 30 40 DDEB C#CCN(C(=O)c1ncoc1C(C)C)[C@H]1CCS(=O)(=O)C1 79048464 FFCOQXSHDHACCH-NSHDSACASA-N 310.375 1.061 30 40 DDEB CNCCCc1n[nH]c(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c1C#N 108140301 BQHIDFKXNGANER-SRVKXCTJSA-N 301.394 1.808 30 40 DDEB O=C1C=C(N[C@@H](CO)[C@@H](O)c2ccccc2)c2ccccc2C1=O 104975365 JAFKZWSNOZIZDL-WMZOPIPTSA-N 323.348 1.477 30 40 DDEB Cc1ccc(S(=O)(=O)N/N=C/c2cccnc2)cc1[N+](=O)[O-] 4188043 FMDPZHGLCZTEEX-OQLLNIDSSA-N 320.330 1.611 30 40 DDEB CN1CCN(C(=O)[C@@H]2CCCN2c2cccc(F)c2C#N)CC1 71904120 LMDHBFUPUZOULB-INIZCTEOSA-N 316.380 1.440 30 40 DDEB C=CCNC(=O)CNC(=O)c1cccc(OC[C@H]2CCCO2)c1 95464553 NMFLHPYGFWPOLN-OAHLLOKOSA-N 318.373 1.276 30 40 DDEB O=C(NO)c1nc(N2CCCCC2)ncc1Br 217597400 LPRGJNJEJZBTRF-UHFFFAOYSA-N 301.144 1.348 30 40 DDEB C=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1ccc(OC)cc1 96184375 DRYNPUQCFMHZFH-JKSUJKDBSA-N 322.430 1.719 30 40 DDEB CCN1CCN([C@H](C)CN/C(=N\C2CC2)NC(C)(C)C)CC1 69843448 POOMWDMKSNKZRP-CQSZACIVSA-N 309.502 1.509 30 40 DDEB CC(=O)N1CCN(C(=O)CCNc2ccc(F)cc2C#N)CC1 266429965 UCTCIWYZOCDMOR-UHFFFAOYSA-N 318.352 1.190 30 40 DDEB N#C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)[C@@H]1CCOC1 78503986 UYRALXBILNGHOE-IPYPFGDCSA-N 313.357 1.084 30 40 DDEB N#Cc1cc([N+](=O)[O-])cn(C[C@@H](O)c2ccccc2F)c1=O 95416324 PYOSWTBLQOLUKO-CYBMUJFWSA-N 303.249 1.501 30 40 DDEB COc1ccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1OC 3095542 ZVMHOGGYUSRRSF-MQDFFIGUSA-N 316.309 1.932 30 40 DDEB CNc1ccccc1C(=O)OCC(=O)N[C@](C)(C#N)C(C)C 7978881 GKUMSCOHNCTZPC-MRXNPFEDSA-N 303.362 1.940 30 40 DDEB CN1CCO[C@@H]2CN(C(=O)Cc3ccc(C#N)cc3)CC[C@H]2C1 1565546449 BNOZGQCXTQNGGY-DLBZAZTESA-N 313.401 1.280 30 40 DDEB C=CCN(CC=C)C(=O)c1c[nH]n2c1nc(=O)c1ccccc12 101213092 ATTAXHPPJKKXON-UHFFFAOYSA-N 308.341 1.990 30 40 DDEB O=C1NN=C(C(F)(F)F)/C1=N/Nc1ccccc1C(=O)O 100355117 KPGOQMVAQWQYFU-UHFFFAOYSA-N 300.196 1.201 30 40 DDEB Cc1ccc(/C(O)=N/S(=O)(=O)c2ccc(C)s2)c(=O)[nH]1 62674579 XYJSMVZQXCEIIN-UHFFFAOYSA-N 312.372 1.747 30 40 DDEB N#Cc1ncn(CC(=O)Nc2ccc(N3CCCCC3)cc2)n1 14142995 LGEWYIUKDXKLBB-UHFFFAOYSA-N 310.361 1.779 30 40 DDEB COc1cccc(OCC(=O)O/N=C(\N)c2ccccc2)c1 4723220 LYTDLXIDLWWWNO-UHFFFAOYSA-N 300.314 1.938 30 40 DDEB CC[C@H](C#N)S(=O)(=O)N(CCN(C)C)C1CCCCC1 95439788 VWSRCLHKBSPHQD-CQSZACIVSA-N 301.456 1.815 30 40 DDEB CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(O)c1 409361835 FFUFKEOJSSRLFE-UHFFFAOYSA-N 324.340 1.756 30 40 DDEB CCOC(=O)[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217996121 HWZBNKSKORMJGQ-YPMHNXCESA-N 313.762 1.959 30 40 DDEB COCCN1CC[C@H](NC(=O)NCc2cc(C#N)ccc2F)C1 96440582 QHBGEAGYTJGQHB-AWEZNQCLSA-N 320.368 1.217 30 40 DDEB C=C(C)Cn1ccn(-c2ccc3c(c2)OCCO3)c(=O)c1=O 2086938274 KEALPVLMBVFJJX-UHFFFAOYSA-N 300.314 1.347 30 40 DDEB CCN(Cc1ccc(C#N)cc1F)C(=O)C1=NNC(=O)CC1 44942540 RKCKIWAWORXIEA-UHFFFAOYSA-N 302.309 1.312 30 40 DDEB COc1cc(OC)c2c(c1)C(=O)C1=C(CO[C@@](C)(O)C1)C2=O 15273565 MQWLANHTCHDMAR-MRXNPFEDSA-N 304.298 1.508 30 40 DDEB biogenic C=CCNC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 14228876 KTGIRPRIDSVTFZ-UHFFFAOYSA-N 300.362 1.862 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2ccccc2F)C1=O 5624728 DFUKIDJZXCULQO-FMIVXFBMSA-N 303.293 1.776 30 40 DDEB O=C1CCCC2=C1[C@H](c1cccnc1)c1c([nH]c(=O)[nH]c1=O)N2 18199406 GGFKZWNCZTXRLK-NSHDSACASA-N 310.313 1.023 30 40 DDEB CN1CCN(c2ncccc2CNc2ncccc2C#N)CC1 71833165 JNQUZGXQXGUHLO-UHFFFAOYSA-N 308.389 1.712 30 40 DDEB Cc1nc(CNC(=O)Nc2cc(C#N)cn2C(C)(C)C)n[nH]1 75139319 DXVQOBCMNGNPEF-UHFFFAOYSA-N 301.354 1.863 30 40 DDEB CCOc1cc(C#N)ccc1OCC(=O)N[C@H](C(=O)O)C(C)C 78737310 HJGBPHDTLNYICO-HNNXBMFYSA-N 320.345 1.561 30 40 DDEB O=C(O)C[C@H]1C(=O)N2CCSC2=C1C(=O)c1ccncc1 62716492 VYHIWFFQOPFYDH-SECBINFHSA-N 304.327 1.156 30 40 DDEB N#CC1(C(=O)NCc2nc(-c3ccccn3)n[nH]2)CCCCC1 573539557 ARTLNEXBGYNXMH-UHFFFAOYSA-N 310.361 1.957 30 40 DDEB C/C=C(C=C1C(=O)NC(=O)NC1=O)\C(C)=N/Nc1ccccc1 16137299 NSMKJMLRVJZKIT-TWMBVLTNSA-N 312.329 1.713 30 40 DDEB C=CCOc1ccc(/C=C/C(=O)OCC(=O)NC(C)=O)cc1 3431257 RWLYHDHFBGOYSZ-RMKNXTFCSA-N 303.314 1.471 30 40 DDEB N#Cc1ccc(N2CCO[C@@H](C(=O)N3CCCCC3)C2)nc1 1888834340 JXAJRWFUSSZRAU-CQSZACIVSA-N 300.362 1.171 30 40 DDEB Cc1cc(-c2nnn(CC(=O)N(C)CCC#N)n2)ccc1F 58192586 XQTGYOURPLGUIX-UHFFFAOYSA-N 302.313 1.160 30 40 DDEB C#CCOc1ccccc1/C=C1/SC(NC(C)=O)=NC1=O 27369859 PHQCVEZZBHBTNA-UKTHLTGXSA-N 300.339 1.805 30 40 DDEB C[C@H](NC(N)=O)C(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1 66397162 DZCNBDLZCZCDEJ-GXFFZTMASA-N 302.378 1.722 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CSc1n[nH]c(=O)n1C1CC1 8503746 DGQNGCYKMATEQW-ZDUSSCGKSA-N 309.395 1.053 30 40 DDEB N#Cc1cccc(C2(NC(=O)c3cccnn3)CCOCC2)c1 529516110 GCXRNFIWRYXZLB-UHFFFAOYSA-N 308.341 1.784 30 40 DDEB Cn1cc(N2CCC(C#N)(c3ccccc3)CC2)c(=O)n(C)c1=O 1888901201 RGALNEHRGXSYGN-UHFFFAOYSA-N 324.384 1.146 30 40 DDEB CC1(C)C[C@@H]1C(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1065988104 XZYKYMAUDCYPQE-QLFBSQMISA-N 310.401 1.894 30 40 DDEB CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/n1cnnc1 100193277 KEMXKYBGSBGSHF-CMJNPIEZSA-N 315.358 1.739 30 40 DDEB Cc1cc(C)n(/N=C/c2ccc(N(C)CCO)cc2)c(=O)c1C#N 6980602 VXWRLYCHHACVKP-UDWIEESQSA-N 324.384 1.648 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)[C@@H](C)Oc1ccccc1C(F)(F)F 102767375 ZMFPCGWJAZLGNR-BDAKNGLRSA-N 314.263 1.928 30 40 DDEB COc1ccc(C(=O)O[C@@H]2[C@@H]3O[C@]34CO[C@H]3OCC[C@@H]2[C@H]34)cc1 100353600 HYXZGKILLWBDMB-WPDJSKRXSA-N 318.325 1.381 30 40 DDEB C[C@@H](NC(=O)Cn1c(N)nc(C#N)c1C#N)[C@@H]1C[C@H]2CC[C@H]1C2 108059475 TVNZPDJKLBKYJR-RHYQMDGZSA-N 312.377 1.150 30 40 DDEB N#Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2N)cc1 3296279 GLXUUUBPEQEEJW-UHFFFAOYSA-N 314.374 1.472 30 40 DDEB C=CCNC(=O)c1ccc(NC(=O)NCCn2ccnc2)cc1 48149628 SCLRUADUPSYBNB-UHFFFAOYSA-N 313.361 1.621 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(CC)cc2)[C@@H]1S(C)(=O)=O 218335021 USVLZAOTLRBFIX-IJEWVQPXSA-N 321.398 1.832 30 40 DDEB C[C@H]1CN(c2nccnc2C#N)CCN1Cc1nccs1 135144831 CBZQWAISWYCPNV-NSHDSACASA-N 300.391 1.515 30 40 DDEB CN(Cc1ccc(Cl)s1)C(=O)Cn1cnc(C#N)c1C#N 97235158 USVPQXZXLLTKEX-UHFFFAOYSA-N 319.777 2.000 30 40 DDEB C=CCOC[C@@H]1CN(C(=O)c2cccn2C)Cc2nccn2C1 96187840 VJZXHSVDQZALJN-AWEZNQCLSA-N 314.389 1.696 30 40 DDEB C#CCNC(=O)NCCNC(=O)c1ccc(Br)cc1 48685023 UESNTEWRYDUKLA-UHFFFAOYSA-N 324.178 1.111 30 40 DDEB Cc1noc(C)c1S(=O)(=O)Nc1ccc(OCC#N)cc1 18895643 HBSDUBCHCFLRNG-UHFFFAOYSA-N 307.331 1.995 30 40 DDEB COc1cc(/C=N/NS(=O)(=O)c2ccc(N)cc2)ccc1O 1768698 MVSWEYUVMLRICA-CXUHLZMHSA-N 321.358 1.295 30 40 DDEB N#CC1(C(=O)N2C[C@H]3[C@H](N4CCCC4)COC[C@H]3C2)CCCC1 1565549372 VVSYYFAAQYKOBW-BZUAXINKSA-N 317.433 1.640 30 40 DDEB COc1ccc(C#N)cc1NC(=O)NC[C@@H](C)N1CCOCC1 50108225 WWAHYQIWAKDQAT-GFCCVEGCSA-N 318.377 1.409 30 40 DDEB CCOc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)ccc1O 813556 MNQBKJUHUJGNMA-AWEZNQCLSA-N 316.313 1.599 30 40 DDEB CCc1noc([C@H](C)N2CCN(c3cc(C#N)ccn3)CC2)n1 44714781 FIPBGWKQSAXATJ-LBPRGKRZSA-N 312.377 1.782 30 40 DDEB CC(=O)c1cccc(S(=O)(=O)N2CCN(CCC#N)CC2)c1 29599194 GSKZWJKIAOLPJS-UHFFFAOYSA-N 321.402 1.109 30 40 DDEB C=CCO[C@@H](C)C(=O)N1CCN(C[C@H](O)c2ccccc2)CC1 71863730 NBXVSJLBVIBLKK-RDJZCZTQSA-N 318.417 1.455 30 40 DDEB N#Cc1cccc(S(=O)(=O)N2CCC[C@H](C3OCCO3)C2)c1 69321467 KCHJTSKRSJNGBZ-ZDUSSCGKSA-N 322.386 1.332 30 40 DDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCCC[C@@H]1C(=O)O 72280272 BYVCHBJBNKBQON-WCQYABFASA-N 302.330 1.791 30 40 DDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccncc2)c1 17586485 SETNACHGRHLFNT-UHFFFAOYSA-N 315.354 1.245 30 40 DDEB N#Cc1ccsc1NC(=O)CCN1CCn2ccnc2C1 97201742 COAMNWCWMKUDLV-UHFFFAOYSA-N 301.375 1.661 30 40 DDEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(C)C1 72849981 BNMMSJNVFKRDKJ-CYBMUJFWSA-N 301.390 1.883 30 40 DDEB N#Cc1cccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)c1 47647529 CKQSKYJWLUOQHB-OAHLLOKOSA-N 313.357 1.022 30 40 DDEB C=CCOC(=O)N[C@H](CCNC(=O)OC(C)(C)C)C(=O)O 82048570 OCHKZNDWRJWFIE-SECBINFHSA-N 302.327 1.267 30 40 DDEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cccnc1 96042040 LNWPCAWXLKEGCI-SOUVJXGZSA-N 324.402 1.205 30 40 DDEB N#Cc1cc(N2CCC[C@H](CCC(N)=O)C2)ccc1[N+](=O)[O-] 97379580 GPJLZWZJDFYESQ-LLVKDONJSA-N 302.334 1.948 30 40 DDEB Cn1cc(/C=C2/CCc3cc(C#N)ccc3C2=O)c(=O)n(C)c1=O 96429871 RGJPDMDFDHOWPC-JYRVWZFOSA-N 321.336 1.168 30 40 DDEB N#Cc1cc(NC(=O)[C@@H]2CCC(=O)N2)ccc1OC(F)(F)F 282258374 TTYNLNRIMYVKSL-VIFPVBQESA-N 313.235 1.674 30 40 DDEB C[C@@](CO)(NCC(=O)NC1(C#N)CCCC1)C1CCCCC1 77656698 HAXDFVYNUWYPTJ-INIZCTEOSA-N 307.438 1.860 30 40 DDEB CCOC(=O)N1CCN(/C=C2\Oc3cc(O)ccc3C2=O)CC1 12442623 KKRSMVGIGAXVGC-UVTDQMKNSA-N 318.329 1.583 30 40 DDEB C=CCN1C(=O)/C(=C/N[C@@H]2CCC[C@H](C)[C@@H]2C)C(=O)NC1=S 105339569 RHJBEELGMSBUPV-CTANNQCISA-N 321.446 1.714 30 40 DDEB Oc1ccc2ccccc2c1/C=N\C12CN3CCN(CN(C3)C1)C2 100668866 QFZSMDVUUHMSJC-UKWGHVSLSA-N 322.412 1.565 30 40 DDEB CN1CCc2c(C#N)c(N3CCCCC3)nc(NCCO)c2C1 13763524 UZWDPTQMFRKYDF-UHFFFAOYSA-N 315.421 1.336 30 40 DDEB C[C@@H](CC/N=C(/N)N1CCOCC1)N(C)Cc1ccccc1 97011035 WWBSUHHMKQIBQG-HNNXBMFYSA-N 304.438 1.544 30 40 DDEB CCN1C[C@H](C)[C@H](NS(=O)(=O)c2ccc(F)c(C#N)c2)C1 76058525 RAXSDFZYZAPKJG-IINYFYTJSA-N 311.382 1.316 30 40 DDEB CCNS(=O)(=O)c1cccc(C(=O)NC2(C#N)CCC2)c1 60193770 PJLUYKZOISEWDR-UHFFFAOYSA-N 307.375 1.161 30 40 DDEB N#Cc1ccc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)cc1 1888875972 XGALIPBIEOQSDL-CYBMUJFWSA-N 305.403 1.609 30 40 DDEB COC(=O)C1=C(C(C)=O)[C@H](c2ccc(C)cc2)Nc2nnnn21 1417444 GIKNHHNRVGAPIM-LBPRGKRZSA-N 313.317 1.121 30 40 DDEB C#CCNC(=O)CN1CCC(C(=O)c2ccc(C)cc2C)CC1 26642100 QCDGSQRDSMPYGG-UHFFFAOYSA-N 312.413 1.948 30 40 DDEB N#Cc1ccc(S(=O)(=O)NC[C@H]2Cc3ccccc3O2)cc1 26866556 PLFLLOJHCPMZSW-CQSZACIVSA-N 314.366 1.840 30 40 DDEB O=C(OCC#CC#CCOC(=O)c1cccnc1)c1cccnc1 2145862 HLYUABOQTHHMJE-UHFFFAOYSA-N 320.304 1.497 30 40 DDEB CC(=O)N1CCC(=NOS(=O)(=O)c2ccc(C)cc2)CC1 408609825 OZVPHNDMYIDEDS-UHFFFAOYSA-N 310.375 1.699 30 40 DDEB O=c1nc(N/N=C/c2cc(Br)ccc2O)cn[nH]1 3905506 CVXGSHCNCMNIIC-UUILKARUSA-N 310.111 1.079 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1ccc2c(c1)CCC2 69842018 HTQOBSRFWCSMIQ-UHFFFAOYSA-N 308.403 1.726 30 40 DDEB C=CCN1CCC(NC(=O)N[C@@H](C)C(=O)NC(C)(C)C)CC1 72270229 KPQVEFJAHVMXNC-LBPRGKRZSA-N 310.442 1.239 30 40 DDEB Cc1cnc(CN(C)[C@H]2CCN(C[C@H](C#N)CCC#N)C2)o1 84258797 QCMIAXFOTQXRTQ-GJZGRUSLSA-N 301.394 1.933 30 40 DDEB N#CCc1cccc(C(=O)NCCCC(=O)Nc2cn[nH]c2)c1 95394929 OHAXVKKXDLGIFG-UHFFFAOYSA-N 311.345 1.624 30 40 DDEB CC[C@@H]1C(=O)NCCN1CC(=O)Nc1cc(Cl)ccc1C#N 76418166 SJWBGLMYZUTHKC-CYBMUJFWSA-N 320.780 1.361 30 40 DDEB C[C@H]1CN(CCOc2ccc(C#N)cc2)C[C@@H]1N1CCOCC1 177273604 NEKRUBZXDMHRFW-YJBOKZPZSA-N 315.417 1.590 30 40 DDEB COC(=O)[C@H]1C[C@H](O)CN1Cc1ccccc1C(C)(C)C#N 188598008 VPIGPMYLUDBNKQ-DZGCQCFKSA-N 302.374 1.596 30 40 DDEB COc1ccc(C2(C/N=C(/N)N3CCOCC3)CCC2)cc1 97371841 YYCDUUNBWUTTDT-UHFFFAOYSA-N 303.406 1.764 30 40 DDEB Cc1ncc(/C(O)=N/C(C)(C)c2noc(CN(C)C)n2)c(C)n1 330698477 DZLAMQWZVQWPBX-UHFFFAOYSA-N 318.381 1.778 30 40 DDEB N#Cc1cc2c([nH]c1=O)CCN(C(=O)CSC1CCCC1)C2 225682930 RZYUSFBOZIPFOH-UHFFFAOYSA-N 317.414 1.807 30 40 DDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1 8300609 ULZPJRCRHCQJJU-RWMBFGLXSA-N 310.444 1.370 30 40 DDEB biogenic,in-vitro N#Cc1cn(Cc2ccc(Cn3cccn3)cc2)c(=O)nc1O 58268846 FMHYMNQMIUNDDT-UHFFFAOYSA-N 307.313 1.114 30 40 DDEB C=CCNC(=O)COC(=O)c1ccc(C(F)(F)F)cc1N 9750308 ANGBCXOZFUSZSO-UHFFFAOYSA-N 302.252 1.747 30 40 DDEB COCCN1[C@H](C)CN(c2nccc(C#N)c2[N+](=O)[O-])C[C@H]1C 95973087 OXYAWTNZIJIAPP-VXGBXAGGSA-N 319.365 1.407 30 40 DDEB CN(C)C(=O)[C@@H]1CCCN1CCC(=O)Nc1sccc1C#N 22014203 DOMUUGGRKYOYDK-LBPRGKRZSA-N 320.418 1.501 30 40 DDEB C=C1[C@@H](C(=O)Nc2nccs2)[C@H]1C(=O)Nc1nccs1 17918353 JFUCXESYPMLJPO-OCAPTIKFSA-N 306.372 1.979 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)CNc1ccc(C(N)=O)c(C)c1 88533183 YQKKLZSPBLNBBW-LLVKDONJSA-N 302.378 1.514 30 40 DDEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1N1CCCC1 217438387 MSFVHPRYYZWTJM-UHFFFAOYSA-N 310.375 1.449 30 40 DDEB Cc1cc(N2CCC[C@@H](N=c3cc(C)[nH]cc3C#N)C2)n(C)n1 563019629 IZBNBFWYKZNMGM-OAHLLOKOSA-N 310.405 1.806 30 40 DDEB Cc1ccc(Cl)cc1S(=O)(=O)NCC#CCN(C)C 75164376 HOVYQSCBNICMAT-UHFFFAOYSA-N 300.811 1.492 30 40 DDEB N#Cc1cc(S(=O)(=O)NC[C@H](N)c2ccccc2)ccc1F 95350135 WXOQFTXLRWMBRB-HNNXBMFYSA-N 319.361 1.676 30 40 DDEB Cc1nc(C#N)c(C#N)n1CC(=O)N1c2ccccc2C[C@H]1C 155271989 KAHSTAOYGIIMQK-LLVKDONJSA-N 305.341 1.913 30 40 DDEB N#CC1CCN(C(=O)c2cccnc2O[C@@H]2CCOC2)CC1 253400811 LXSVPXLTMLZBSM-CYBMUJFWSA-N 301.346 1.625 30 40 DDEB N#Cc1nc(-c2ccco2)oc1NCCCN1CCOCC1 20358512 YQUTYJMYLVGWMN-UHFFFAOYSA-N 302.334 1.940 30 40 DDEB COC(=O)c1cc(=O)nc(N/N=C\c2ccccc2O)s1 8659440 GKQXOMAJFWFUMN-AUWJEWJLSA-N 305.315 1.442 30 40 DDEB NC(N)=Nc1nc(-c2ccc(N3CCCC3=O)cc2)cs1 32771491 BWPYRPFJPZCHAV-UHFFFAOYSA-N 301.375 1.842 30 40 DDEB O=C1Nc2ccccc2/C1=N/N1CCN(c2ccccn2)CC1 478084 LSGKPTRMLIITTO-UHFFFAOYSA-N 307.357 1.560 30 40 DDEB CC1=NOC(=O)/C1=N/Nc1cc(C(N)=O)c(Cl)cc1Cl 103810329 GJZVSZVZOCEQKP-CXUHLZMHSA-N 315.116 1.793 30 40 DDEB Cc1nn(CCC(=O)NC2CCCCC2)c(=O)c(C#N)c1C 54441635 XEIXEPJYYSJOQV-UHFFFAOYSA-N 302.378 1.571 30 40 DDEB C#CCN1CCC(C(=O)Nc2ccc(-n3nccn3)cc2)CC1 57171911 PSFWRYPPHHBKTH-UHFFFAOYSA-N 309.373 1.551 30 40 DDEB CCN(CC)c1ccc(/C=N/C23CN4CN(CN(C4)C2)C3)cc1 19323399 FDLOZBJWVSGPCV-DJKKODMXSA-N 313.449 1.510 30 40 DDEB C#CCN1CCN(C(=O)CNc2cc(F)c(F)cc2F)CC1 97236952 ULHJECHEGYSYOB-UHFFFAOYSA-N 311.307 1.293 30 40 DDEB N/C(CCO)=N/OCC(=O)Nc1cccc(C(F)(F)F)c1 95945048 YBSGCTIKRPOSRM-UHFFFAOYSA-N 305.256 1.315 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)CNc1ccc(-n2cncn2)cc1 88523841 UKTRDHDSFDQTLS-CYBMUJFWSA-N 312.377 1.687 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)N2CCC[C@@H]2Cn2ccnc2)c1 195574216 DPQIGTVKLJUUGC-MRXNPFEDSA-N 322.368 1.494 30 40 DDEB Nn1cnnc1N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 4348800 UYMDMQBJRFMIRE-VIZOYTHASA-N 313.277 1.606 30 40 DDEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccnc1 43709 BHKKJCDYVINSOH-ZDUSSCGKSA-N 314.341 1.936 30 40 DDEB CCOC(=O)C(=O)CC(=O)/C=C\c1ccc(OC)c(OC)c1 104067274 ZUGBOJYHJOPQNF-ALCCZGGFSA-N 306.314 1.808 30 40 DDEB C[C@@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@]1(O)NC2=O 102676307 ZGJJMIGIWNLDBB-WBMRYOJMSA-N 306.325 1.172 30 40 DDEB Cc1c(C(=O)n2ncc(C#N)c2N)cnn1-c1ccc(F)cc1 60470802 IOIUNTFWXDGNKW-UHFFFAOYSA-N 310.292 1.659 30 40 DDEB Cc1cccn2c(=O)c3cc(C(=O)N(C)CCC#N)n(C)c3nc12 2917270 PHIVRVOFZGCBKG-UHFFFAOYSA-N 323.356 1.480 30 40 DDEB N#Cc1cc([N+](=O)[O-])cn(C[C@H](O)c2ccccc2F)c1=O 95416325 PYOSWTBLQOLUKO-ZDUSSCGKSA-N 303.249 1.501 30 40 DDEB C=C(Br)CN1C(=O)C(=O)N(C2CCCC2)C1=O 69568610 YWNDXUIIJHTWRG-UHFFFAOYSA-N 301.140 1.628 30 40 DDEB C=C(C)CN1C(=O)[C@@H](C)S/C1=N\N=C1/SCC(=O)N1C 38196116 ZCGOKVIQOLSNEM-ADEDEBHYSA-N 312.420 1.359 30 40 DDEB Cc1nn(CCC(=O)N(CCC#N)C(C)C)c(C)c1[N+](=O)[O-] 69870451 PRAHBPWTVMVNHF-UHFFFAOYSA-N 307.354 1.949 30 40 DDEB C=CCN1CC[C@@H]2OC[C@H](C(=O)Nc3cccnc3)C[C@@H]2C1 96042670 XEMODANCBRAKSS-FMKPAKJESA-N 301.390 1.933 30 40 DDEB COC(=O)CC(/C=C\c1c(C)noc1O)=C1/C(=O)ON=C1C 16980837 UOKQIAIOBGFMTL-KVWUJKKISA-N 306.274 1.494 30 40 DDEB Cc1cc([C@@H](C#N)C(=O)[C@H]2CC(=O)N(C(C)C)C2)nc(C)n1 41560171 ORIFGALPACGPSF-QWHCGFSZSA-N 300.362 1.527 30 40 DDEB COc1ccc(C)cc1N1C[C@@H](/C(O)=N/c2ncn[nH]2)CC1=O 26263001 REWALQRHGJXQTL-JTQLQIEISA-N 315.333 1.763 30 40 DDEB C/N=C1\S[C@@H](CC(=O)Nc2ccccc2OC)C(=O)N1C 13452622 BQLMIXRGGPNMEV-ICFTUWFRSA-N 307.375 1.583 30 40 DDEB C[C@](C#N)(NC(=O)CSc1nnc2n1CCCCC2)C1CC1 6097944 AHWDIRVYWCSQTP-OAHLLOKOSA-N 319.434 1.905 30 40 DDEB Cc1cc(-n2c(C)cc(C(=O)Cn3cnc(C#N)n3)c2C)no1 14143719 OUQVTUCGUSVYLW-UHFFFAOYSA-N 310.317 1.737 30 40 DDEB COCCCCCN1CCN(c2nccnc2C#N)C[C@@H]1C 89939231 YUNMGXYJVGNRAH-AWEZNQCLSA-N 303.410 1.675 30 40 DDEB CCn1nc2c(cc1=O)CN(CCOc1ccc(C#N)cc1)CC2 72302270 QACTWHKJEPGGFM-UHFFFAOYSA-N 324.384 1.572 30 40 DDEB C/N=C(\NCc1ccc(OC)c(NC(C)=O)c1)N[C@H](C)COC 84640344 CHPXJSBFBCNMOB-LLVKDONJSA-N 322.409 1.354 30 40 DDEB Cc1nc2ccccn2c1Cn1c(=O)c(C#N)cn(C2CC2)c1=O 95401580 HVOGUNFVCMUBJI-UHFFFAOYSA-N 321.340 1.221 30 40 DDEB CN(CCN1C(=O)c2ccccc2C1=O)c1cccc(C#N)n1 95973777 OJWNAAPKZGWYEQ-UHFFFAOYSA-N 306.325 1.686 30 40 DDEB C[C@H]1C[C@@H](C)C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)/C1=N/N(C)C 33838987 GROLGEKMXLXQLA-XISCNICUSA-N 323.437 1.390 30 40 DDEB CN(CC#CCNC(=O)c1ccc(=O)[nH]c1)Cc1ccccc1 85470602 XBROSDXKFMDHMI-UHFFFAOYSA-N 309.369 1.240 30 40 DDEB CN(C)CCN1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 96503199 HLQWGEYXKHWKCD-UHFFFAOYSA-N 317.393 1.540 30 40 DDEB CCS(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1C#N 96466573 PTYOTXGKCKGZAD-UHFFFAOYSA-N 321.324 1.928 30 40 DDEB C[C@H]1CN(C(=O)COC(=O)c2ccc(C#N)cc2)C[C@@H](C)O1 12622906 VURZKHUKAAYDHC-TXEJJXNPSA-N 302.330 1.351 30 40 DDEB COc1cc(N2CCN(c3ccc(C#N)cc3F)CC2)ncn1 162443858 FRWZAJYPVMIQNB-UHFFFAOYSA-N 313.336 1.823 30 40 DDEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H]1CCCO1 10326912 CIMXYBXFAZNDDS-LLVKDONJSA-N 307.737 1.445 30 40 DDEB Cc1noc(C)c1C(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225801361 CIIZYBHTWHUNIS-LLVKDONJSA-N 313.317 1.247 30 40 DDEB C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(Cl)s1 25572326 JOVMZQLGHSBKML-SSDOTTSWSA-N 324.793 1.844 30 40 DDEB CCOc1ncccc1CNS(=O)(=O)c1cccc(C#N)c1 28041863 CGTKCHFOFHPBKM-UHFFFAOYSA-N 317.370 1.830 30 40 DDEB N#Cc1ccccc1N1CCCN(C(=O)CCn2cccn2)CC1 46850513 WTNQXHUUQBZYDX-UHFFFAOYSA-N 323.400 1.884 30 40 DDEB CC(C)[C@H](Oc1ccccc1C#N)C(=O)N1CC[C@@H](C(N)=O)C1 65552572 AYSXOCXOVOKSNC-HIFRSBDPSA-N 315.373 1.295 30 40 DDEB CNc1cc2c(nn1)CCN(C(=O)c1cccc(CC#N)c1)C2 71860157 HZZISMVFWQUFMR-UHFFFAOYSA-N 307.357 1.783 30 40 DDEB C#CC(CC)(CC)NC(=O)CN1C(=O)NC2(CCCC2)C1=O 9737729 GRFDYIYPNXMHFE-UHFFFAOYSA-N 305.378 1.159 30 40 DDEB N#CCc1nccn1CCS(=O)(=O)c1ccc(C#N)cc1 95438676 YFYUJBRKZHYONX-UHFFFAOYSA-N 300.343 1.295 30 40 DDEB CC[C@@H](CO)NC(=O)Nc1cc(C)n(-c2cccc(C#N)c2)n1 225456758 OUPNWZXKOOBEQD-ZDUSSCGKSA-N 313.361 1.945 30 40 DDEB CC/N=C(/NCCn1cccc1)NCC1(SC)CCOCC1 95975398 LCAQUKJEGHFKJP-UHFFFAOYSA-N 324.494 1.955 30 40 DDEB COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc(OC)c1OC 16681191 RPNPXVOCQOJGNS-LZYBPNLTSA-N 318.333 1.550 30 40 DDEB CCOc1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3[nH]2)cc1O 6420026 LZJKEEJKIIZQSH-UBKPWBPPSA-N 314.305 1.197 30 40 DDEB C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)Cn1cc(C#N)ccc1=O 521395019 QMZBNLZJIISLDP-DGCLKSJQSA-N 316.361 1.124 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2CCO[C@H]3CCCC[C@@H]32)cc1 40554291 TYCNWUVDVNXRRG-GJZGRUSLSA-N 306.387 1.890 30 40 DDEB Cc1ccc([C@]23O[C@@H]2C(=O)[C@H]2[C@@H](C3=O)[C@H]3C[C@@H]2[C@H]2O[C@@H]32)cc1C 170621251 MNUNMXLALONTJK-ZGXUHXCOSA-N 310.349 1.699 30 40 DDEB C=CCN(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1 66559815 TYFKHDQYHHPLRF-CQSZACIVSA-N 310.375 1.770 30 40 DDEB CN(C)C(=O)[C@@H]1CCCN1CC(=O)Nc1ccccc1C#N 27565620 WMUWUARACJIMRX-AWEZNQCLSA-N 300.362 1.049 30 40 DDEB COC(=O)[C@H](NC(=O)COc1ccc(C#N)cc1)c1ccccc1 65610917 ZFDHOWLIQACKIP-QGZVFWFLSA-N 324.336 1.968 30 40 DDEB COc1c(C)cnc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c1C 69698386 FFDLGQXLIQGEMW-UHFFFAOYSA-N 314.301 1.697 30 40 DDEB C#CCOc1ccc(Oc2nc(OC)nc(N(C)C)n2)cc1 8775298 MTVTVLYPYHOQBJ-UHFFFAOYSA-N 300.318 1.751 30 40 DDEB Cn1c(-c2ccccc2)nnc1[C@H](C#N)C(=O)NCc1ccco1 89741268 AWMBMRFAGSAANB-AWEZNQCLSA-N 321.340 1.999 30 40 DDEB C=CCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O 23043368 VLRNUHVPCGEPBN-UHFFFAOYSA-N 321.336 1.794 30 40 DDEB CCN1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 101314869 JOKLLMAZSZIUCK-FMZKWHAASA-N 304.437 1.149 30 40 DDEB C=CCNC(=O)CNC(=O)N1CCc2c([nH]c3ccccc23)C1 12296788 VKEFZLYJIPMCNT-UHFFFAOYSA-N 312.373 1.538 30 40 DDEB biogenic C#CCN1CCCC[C@H]1C(=O)NCc1ccccc1COC 42739606 YVYRTOXGSAVCBW-KRWDZBQOSA-N 300.402 1.937 30 40 DDEB CCOC(=O)[C@H](C#N)[C@@](C#N)(C(=O)OCC)[C@H]1CCCCC1=O 3664503 KQCUCXKRRZHPAB-MKBNYLNASA-N 320.345 1.522 30 40 DDEB CN(CC(=O)N1CCC[C@H](n2ccnc2)C1)c1ccc(C#N)cn1 69917946 CLLFNDBMMBSXEA-HNNXBMFYSA-N 324.388 1.450 30 40 DDEB Sc1nnc(-c2n[nH]c3c2CCC3)n1/N=C/c1ccco1 5626275 RLTJCCYDTBGOQU-VGOFMYFVSA-N 300.347 1.921 30 40 DDEB CN(C)c1ccc(/C=N\Nc2ccc(S(N)(=O)=O)cc2)cc1 28616196 FJNVTAFNQUCSGW-BOPFTXTBSA-N 318.402 1.846 30 40 DDEB C=CCO[C@@H](C)C(=O)N1CCS(=O)(=O)C[C@@H]1c1ccccc1 72288500 KADNDEKLNUWVNX-DZGCQCFKSA-N 323.414 1.576 30 40 DDEB Cc1cc(F)cc2c(N3CC[C@@H](O)[C@H](CO)C3)c(C#N)cnc12 517711060 UPUQBBSELJMVEX-SWLSCSKDSA-N 315.348 1.734 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)CC 218020205 CZARZIYGMIGFEG-VNHYZAJKSA-N 307.371 1.660 30 40 DDEB Cn1cc(C(=O)OC[C@H](C#N)Cc2cccs2)ccc1=O 89296297 VXSKCZBXQLUOJU-NSHDSACASA-N 302.355 1.986 30 40 DDEB C=CCNC(=S)Nc1nc(OC)cc(N2CCCCC2)n1 225923499 FARIKFYFXNEJTM-UHFFFAOYSA-N 307.423 1.948 30 40 DDEB C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(c1cnccn1)C2 96229622 TVMKEGXLEPBUHN-KRWDZBQOSA-N 315.421 1.164 30 40 DDEB Cc1ccc(C#N)c(N2CCO[C@H](C(=O)N3CCCCC3)C2)n1 1889096201 DOJIWHNPDBOENJ-HNNXBMFYSA-N 314.389 1.479 30 40 DDEB N#Cc1ccc(N2CCO[C@@H](C(=O)N3CCCCC3)C2)cn1 2086847986 LRUTYOIGEYJNPA-OAHLLOKOSA-N 300.362 1.171 30 40 DDEB N#C[C@@]1(NC(=O)Cn2cc(-c3ccccc3)nn2)CCSC1 95416877 FXZJZHNKZYXRSJ-HNNXBMFYSA-N 313.386 1.461 30 40 DDEB N#C[C@H](C(=O)c1ccc(N2CCCC2)nc1)C(=O)N1CCCC1 102293966 RKAMLSKSQMSBHO-CQSZACIVSA-N 312.373 1.627 30 40 DDEB CS[C@H]1C(C(=O)c2ccccc2)=C(CC(=O)O)C(=O)N1C 62716200 NZOFTCQMUJHOHG-HNNXBMFYSA-N 305.355 1.802 30 40 DDEB N#Cc1ccc(OCC(=O)NCc2ccc(C(=O)O)cc2)cc1 13092036 PMZQEVGRXGUKPI-UHFFFAOYSA-N 310.309 1.952 30 40 DDEB COc1cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1O 13125361 XXOMQXXNTJEKPJ-AWEZNQCLSA-N 300.318 1.870 30 40 DDEB biogenic CN(C)C[C@@H]1CN(Cc2ccccc2C#N)Cc2ccnn2C1 306133100 MBTLXAXTMMOCQG-OAHLLOKOSA-N 309.417 1.948 30 40 DDEB O=C1CSC(=S)N1/N=C\c1cc2ccccc2oc1=O 409339856 LRNBBZFSYIJKLB-NSIKDUERSA-N 304.352 1.987 30 40 DDEB N#Cc1ccc(N2CCN(CCN3CCOC3=O)CC2)c(F)c1 69349510 INKFNHOCEJBPTJ-UHFFFAOYSA-N 318.352 1.272 30 40 DDEB N#CCCCS(=O)(=O)NC(=O)c1ccc(Cl)c(F)c1 95987704 OPAWNWPUBBZUIF-UHFFFAOYSA-N 304.730 1.842 30 40 DDEB N#CCCN(CC1CC1)C(=O)[C@H]1CCCN(C(=O)C2CC2)C1 89598083 KSFRCMRAGIZEHX-HNNXBMFYSA-N 303.406 1.787 30 40 DDEB CC[C@H](C)C(=O)NC/C(O)=N/S(=O)(=O)c1ccc(C)s1 78556458 ZDLCOVGFWPNIBZ-QMMMGPOBSA-N 318.420 1.864 30 40 DDEB CCN1C(=O)CS[C@H]1c1cn(Cc2ccccc2C#N)nn1 216753861 FTMIKAXEXPISPF-HNNXBMFYSA-N 313.386 1.792 30 40 DDEB CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccccc1C#N 5857930 JWBQCTJPLLVUKO-BQYQJAHWSA-N 302.286 1.159 30 40 DDEB C=CC[C@@]1(Cl)C(=O)C(Cl)=C(NCCO)C1(OC)OC 100747130 AIYVPAUUTQYBEY-LLVKDONJSA-N 310.177 1.144 30 40 DDEB biogenic C=CCNC(=O)NC(=O)COC(=O)c1csc2c1CCCC2 3552585 AWLGXLOPCDGSGQ-UHFFFAOYSA-N 322.386 1.796 30 40 DDEB Cn1cc(C(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cn1 58217538 UBDWQSGEHZZELT-NSCUHMNNSA-N 315.285 1.996 30 40 DDEB CCN1C[C@H](C(=O)NCCNc2cccc(F)c2C#N)CC1=O 63759142 MOWLGZUBQZXJSY-LLVKDONJSA-N 318.352 1.094 30 40 DDEB C=C(C)Cn1c(=O)c2c(nc3n(C(C)C)c(C)cn23)n(C)c1=O 4940340 GPGVBKVDSDZESF-UHFFFAOYSA-N 315.377 1.615 30 40 DDEB N#CCCN(Cc1ccco1)C(=O)CN1CC(n2cccn2)C1 72267711 KWNJQGWPDZGWBQ-UHFFFAOYSA-N 313.361 1.275 30 40 DDEB COc1cc(N2CCCC2)c(OC)cc1/C=N/n1cnnc1 409098233 KQPLQMJMIPIVDG-GIJQJNRQSA-N 301.350 1.778 30 40 DDEB COc1cc2c(c(OC)c1OC)CCC/C2=N/NC(N)=S 18069217 VLZIRBFVALOAJY-YBEGLDIGSA-N 309.391 1.586 30 40 DDEB CCc1c(C)ncnc1N1CCN(c2cnccc2C#N)CC1 1888843435 OOSQQHGAPHMDLR-UHFFFAOYSA-N 308.389 1.941 30 40 DDEB COC(=O)[C@H]1C(=O)/C(=C\Nc2ccncc2)C(=O)CC1(C)C 100734280 MVNCKTJJRFRZRD-PRWOLLLXSA-N 302.330 1.735 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C[C@@H]2CCCO2)CC1 24153681 CQESTUGZORBMOG-HNNXBMFYSA-N 316.361 1.767 30 40 DDEB N#C[C@H](NC(=O)COC[C@@H]1CCCO1)c1ccc(F)cc1F 79095290 HONWNFFKGJFFCB-FZMZJTMJSA-N 310.300 1.841 30 40 DDEB N/C(=N/C[C@H]1CCCN(Cc2cccs2)C1)N1CCOCC1 104180751 TZWFGKCNOFJXCQ-CQSZACIVSA-N 322.478 1.607 30 40 DDEB CCN(C[C@H](C)C(=O)OC)S(=O)(=O)c1ccc(C#N)cc1 58391858 KYOHYHHEWQWNLQ-NSHDSACASA-N 310.375 1.378 30 40 DDEB C=CCn1c(SCC(=O)Nc2ccccn2)nc(N)cc1=O 2784941 VTHXIYQKNYMDHU-UHFFFAOYSA-N 317.374 1.137 30 40 DDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C 5156931 RGVIGJYXPRYZRZ-ULNCKAKWSA-N 324.427 1.616 30 40 DDEB Cn1cc(N2CCN(Cc3cc(C#N)cs3)CC2=O)cn1 93530626 MVPFIMPTKABSPB-UHFFFAOYSA-N 301.375 1.202 30 40 DDEB Cc1ccccc1[C@@H]1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1 65623138 SSGMXIFSARDXFP-CYBMUJFWSA-N 324.384 1.258 30 40 DDEB C[C@@]1(C2CC2)NC(=O)N(CC(=O)Oc2cccc(C#N)c2)C1=O 69347698 YSQKOHQZBVGHAF-INIZCTEOSA-N 313.313 1.184 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CSc1nc([C@H]2CCCO2)n[nH]1 8772401 DOOWRQJAEJDHRX-YGRLFVJLSA-N 323.422 1.803 30 40 DDEB N#Cc1ccc(N2CC(S(=O)(=O)NC3CCCC3)C2)nc1 96005016 RWDUUVQJKHRVJU-UHFFFAOYSA-N 306.391 1.004 30 40 DDEB CS(=O)(=O)N1CCC[C@H](CN(CC#N)c2ccccc2)C1 85790559 SUTHULPCKAQVPY-CQSZACIVSA-N 307.419 1.688 30 40 DDEB C[C@](C#N)(NC(=O)CN1CCc2cc([N+](=O)[O-])ccc21)C1CC1 58376826 ATXVGTVCYZYQPM-MRXNPFEDSA-N 314.345 1.766 30 40 DDEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)c(O)c1 169332491 KSLXZVZLLJCENW-LLJGCZOYSA-N 312.325 1.629 30 40 DDEB Cc1nnc(NCCC(=O)N2C[C@H](C)O[C@H](C)C2)c(C#N)c1C 52445454 SWXOWVNLZWKQEK-PHIMTYICSA-N 317.393 1.403 30 40 DDEB Cn1c(N2CCC[C@H]2c2ccsc2)c(C#N)c(=O)n(C)c1=O 40555500 FPSAJYQDGBHNDE-LBPRGKRZSA-N 316.386 1.359 30 40 DDEB C=CCNC(=O)c1ccc(N2C(=O)c3cncnc3C2=O)cc1 6361740 WMSJSYNYXIBOTI-UHFFFAOYSA-N 308.297 1.193 30 40 DDEB C=CCNC(=O)[C@@H]1CCCN1c1nccc(C(F)(F)F)n1 32825075 CNVCPKAWCUCRSY-VIFPVBQESA-N 300.284 1.766 30 40 DDEB C=CCNS(=O)(=O)c1ccc(OC)c(NC(=O)OCC)c1 408587282 SXDYMGSIBBVQOF-UHFFFAOYSA-N 314.363 1.728 30 40 DDEB N#Cc1cccc(S(=O)(=O)Nc2ccccc2C(N)=O)c1 6623192 ROJZFOSRPZTYHV-UHFFFAOYSA-N 301.327 1.458 30 40 DDEB C[C@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)C(=O)O 4723486 BMLDYPYMLXSPCK-ZDUSSCGKSA-N 315.369 1.936 30 40 DDEB Cc1ccc(C[C@@H](C)NS(=O)(=O)N(C)CCC#N)c(C)c1 66581599 LWYAAVLLIDUIEQ-CQSZACIVSA-N 309.435 1.914 30 40 DDEB COc1cc(C(C)=O)ccc1OC/C(O)=N/S(C)(=O)=O 69538889 ODDJRYTYYIKHFY-UHFFFAOYSA-N 301.320 1.193 30 40 DDEB O=C(Cc1ccc(N2CCCC2=O)cc1)/N=C1/NCCS1 71804551 MMBJEPVBAFHVAS-UHFFFAOYSA-N 303.387 1.575 30 40 DDEB C[C@H](NCC(=O)N[C@@](C)(C#N)C1CC1)[C@@H]1COc2ccccc21 96502763 PSRGNWQFNNXRNA-QITLCBANSA-N 313.401 1.949 30 40 DDEB Cn1cccc1C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 72270464 AAXYVLYLFRMWCT-UHFFFAOYSA-N 323.761 1.669 30 40 DDEB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)CC#N)cc1 95942136 MKPYAOBKJUNTIH-GFCCVEGCSA-N 323.418 1.808 30 40 DDEB Cc1ccc(C(=O)N2CCN(CCCSCC#N)CC2)o1 74989886 SQBRWWVTBVZNMK-UHFFFAOYSA-N 307.419 1.993 30 40 DDEB C[C@](O)(CNc1ncc(C#N)cc1Cl)CN1CCOCC1 78343446 OJYWZSBMLRSMRE-AWEZNQCLSA-N 310.785 1.102 30 40 DDEB COc1cc(/C=N\NS(=O)(=O)c2ccc(N)cc2)ccc1O 34629401 MVSWEYUVMLRICA-SXGWCWSVSA-N 321.358 1.295 30 40 DDEB C=CCNC(=O)N1C[C@@H]2Oc3ccccc3C(=O)N(C)[C@@H]2C1 514289842 PEXDRCYOBPFHIH-OCCSQVGLSA-N 301.346 1.099 30 40 DDEB biogenic,in-vitro C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1ccccc1 96041523 ZENCGQSOALCZFL-ARFHVFGLSA-N 323.414 1.810 30 40 DDEB C[C@@H](C#N)CNC(=O)c1ncc(I)s1 585140479 FSRRFIVRXUBLTN-YFKPBYRVSA-N 321.143 1.637 30 40 DDEB C=CCOC[C@H]1C[C@H]2[C@@H](C1)OCCN2C(=O)CC1(O)CCC1 1565554590 VKMSBGMEFYKUQK-SOUVJXGZSA-N 309.406 1.500 30 40 DDEB C=CCN1CCO[C@H]2CN(C(=O)CC3(O)CCC3)CC[C@@H]2C1 1565549440 XCELFBNWCJEPEG-CABCVRRESA-N 308.422 1.027 30 40 DDEB N#CCSc1nnc(N2CCOCC2)n1Cc1ccccc1 7073138 VXYDDDHBYVGBHP-UHFFFAOYSA-N 315.402 1.779 30 40 DDEB CN(CCc1cccs1)C(=O)NCCn1cc(C#N)cn1 95404668 LVSGPHNRLXHXTI-UHFFFAOYSA-N 303.391 1.700 30 40 DDEB NS(=O)(=O)c1ccc(N/N=C/c2ccccn2)c([N+](=O)[O-])c1 5020238 GZGNWNGPWCVTKI-OVCLIPMQSA-N 321.318 1.083 30 40 DDEB Cc1cc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)no1 22636520 CSZBDKSISPUZGN-UHFFFAOYSA-N 314.330 1.881 30 40 DDEB C[C@H]1CCC[C@@H]2O[C@H]2C(=O)c2c(O)cc(O)cc2CC(=O)O1 34268489 BVDHPBILFRQGEC-YYDSMBMDSA-N 306.314 1.706 30 40 DDEB biogenic,in-vitro CC(=O)N1CCC(NC(=O)COc2ccccc2C#N)CC1 44869585 HLMIHQXDCSIPAK-UHFFFAOYSA-N 301.346 1.064 30 40 DDEB C=CCNC(=O)CN1[C@H]2CC[C@@H]1CC(O)(c1ccccn1)C2 12114354 DAVFPLODOBBWHW-VMZNBEPHSA-N 301.390 1.198 30 40 DDEB CNC(=S)N/N=C\c1cc2c(cc1Br)OCO2 16189337 AVNUCJTXJWBKJN-PQMHYQBVSA-N 316.180 1.606 30 40 DDEB CN(C1CCN(c2cnccc2C#N)CC1)S(=O)(=O)C1CC1 2087140119 MLQWQSWRJMVXFF-UHFFFAOYSA-N 320.418 1.346 30 40 DDEB Cc1[nH]c(=O)nc(SCC(=O)N[C@@H](C)c2ccco2)c1C#N 32776415 FJVWGOQHWIOKPT-VIFPVBQESA-N 318.358 1.513 30 40 DDEB CC(C)C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)C 32929483 QLYZWSJRKMYYRB-CQSZACIVSA-N 323.418 1.339 30 40 DDEB CN(CCC#N)C(=O)CNC(C)(C)c1ccc2c(c1)OCO2 58415331 QWQYEKGJBABMIQ-UHFFFAOYSA-N 303.362 1.612 30 40 DDEB O=C(C#Cc1ccccc1)N1CCN(C(=O)c2ccncc2)CC1 95433527 ZWRAPAJDDKGGES-UHFFFAOYSA-N 319.364 1.418 30 40 DDEB COc1ccc(CC(=O)N2CCN([C@H](C)CC#N)CC2)cc1 71832809 BCLRGZIUXTYTCA-CQSZACIVSA-N 301.390 1.684 30 40 DDEB CC[C@@H](C)NC(=O)N1CCc2c(COCC#N)nn(C)c2C1 96259893 NUEZHSPTIKKJMU-LLVKDONJSA-N 305.382 1.326 30 40 DDEB CC(C)(C)N(CCS(C)(=O)=O)C(=O)c1sccc1C#N 97100923 SQEAMDIBNYTYJO-UHFFFAOYSA-N 314.432 1.905 30 40 DDEB CC(C)[C@H]1SC(N/N=C/c2ccc3c(c2)OCO3)=NC1=O 221732 PRAXKRWHCNIJJQ-BYQGBLLGSA-N 305.359 1.993 30 40 DDEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1Nc1cnn(C)c1 52487493 ZMWSYQBEDIWLLF-NSHDSACASA-N 322.328 1.887 30 40 DDEB CC(=O)Nc1nc(Cn2nc(C)c(C)c(C#N)c2=O)cs1 40490135 QSZCDPDJZOPFPQ-UHFFFAOYSA-N 303.347 1.195 30 40 DDEB N#Cc1ccccc1COC(=O)c1ccc(OCC(N)=O)cc1 7581466 PFEODTDCHZXHMF-UHFFFAOYSA-N 310.309 1.779 30 40 DDEB Cc1nc(CC(=O)OCC(=O)NC2(C#N)CCCC2)cs1 21327454 CKOQPXPPXRVGTJ-UHFFFAOYSA-N 307.375 1.490 30 40 DDEB CCCC[C@H]1C(=O)NCCN1CCOc1cccc(C#N)c1 75106014 GKNPJJYHJZVQBP-INIZCTEOSA-N 301.390 1.928 30 40 DDEB CCN1C(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)NC1=S 409007071 NJAWCQSKQKVTGJ-FLIBITNWSA-N 317.370 1.675 30 40 DDEB C=CCN(CC(=O)NC(=O)NC)c1nc2c(s1)CCCC2 69741611 OHFHBOXCDREGLP-UHFFFAOYSA-N 308.407 1.470 30 40 DDEB COc1ccc(C/N=C(\N)Nc2ccc([N+](=O)[O-])cn2)cc1 225233551 YZHRMBOJXACFEV-UHFFFAOYSA-N 301.306 1.925 30 40 DDEB N#Cc1nccn1CC(=O)N1CCN(Cc2ccsc2)CC1 331903149 ZIYRERJVCVDKKJ-UHFFFAOYSA-N 315.402 1.161 30 40 DDEB COc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1OC 97940130 IQTAMSBUOWDMLM-XBXARRHUSA-N 305.286 1.324 30 40 DDEB C=C1[C@@H](C(=O)NCc2ccco2)[C@H]1C(=O)NCc1ccco1 18068665 LZVGUTPYIFFHQM-OKILXGFUSA-N 300.314 1.607 30 40 DDEB N#Cc1ccncc1N1CCC[C@H](NS(=O)(=O)C2CC2)C1 1889108457 OERLZZRPVVTWFV-LBPRGKRZSA-N 306.391 1.004 30 40 DDEB N#Cc1ccccc1OCCN1CCO[C@@H](Cn2cccn2)C1 69372044 VNKKIBNMXBDVRG-MRXNPFEDSA-N 312.373 1.535 30 40 DDEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\n2nnnc2N)o1 2960771 CEVMYQYFWPWJJF-CHHVJCJISA-N 313.277 1.614 30 40 DDEB CC(C)CNC(=O)CN1CCN(c2cccc(F)c2C#N)CC1 57380592 PZIPHVJJJFGLST-UHFFFAOYSA-N 318.396 1.592 30 40 DDEB C[C@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C[C@H]1O 108494221 APYKRQINBKVIAB-JOYOIKCWSA-N 314.794 1.603 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)C2CC2)CC1 12527854 MQMAAMBXGGFWBZ-UHFFFAOYSA-N 300.318 1.525 30 40 DDEB N#Cc1cccc(S(=O)(=O)/N=C(\O)c2cc(C3CC3)n[nH]2)c1 48608487 AMGGADALAZKXCI-UHFFFAOYSA-N 316.342 1.852 30 40 DDEB C/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)cc2)C(=O)N1C 13452632 WKRSXOWECODOSU-ICFTUWFRSA-N 307.375 1.583 30 40 DDEB C=CCNC(=O)CNc1cc(C(N)=O)ccc1N1CCCC1 9218496 DFKYJAXDLDEBPJ-UHFFFAOYSA-N 302.378 1.100 30 40 DDEB N#Cc1ccc(C(=O)N2CC[C@@H](O)[C@@H]2Cc2ccncc2)cc1 96200285 JMDJYMFJPSYVDY-DLBZAZTESA-N 307.353 1.771 30 40 DDEB Cn1nc2c(cc1=O)C[C@@H](C(=O)Nc1cccc(C#N)c1)CC2 238883253 PPVWPWDRDYTFNN-LBPRGKRZSA-N 308.341 1.396 30 40 DDEB COc1cc(/C=C2/NC(=O)NC2=O)cc(Cl)c1OCC#N 5675454 LZJGIQXKVWRRRO-WEVVVXLNSA-N 307.693 1.431 30 40 DDEB CC(=O)C[n+]1c(N)n(CCN2CCCCC2)c2ccccc21 3121432 ASFSKLCPAUTFMM-UHFFFAOYSA-O 301.414 1.586 30 40 DDEB N#Cc1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1 3232943 CKIYRKZSUXUGAQ-UHFFFAOYSA-N 315.241 1.855 30 40 DDEB C/N=C(/NC)NC[C@@H](O)COc1cccc(Cl)c1Cl 58366281 QTOOXZRTCOALSI-MRVPVSSYSA-N 306.193 1.528 30 40 DDEB C[C@@](C#N)(NC(=O)CN1C(=O)CC2(CCCCC2)C1=O)C1CC1 48331946 XAZIJLIOTPTFEI-INIZCTEOSA-N 317.389 1.504 30 40 DDEB N#CC1(C(=O)N2CCC[C@@H](N3CCNC3=O)C2)CCCCC1 71841629 WXGZTSWSJKJCJW-CYBMUJFWSA-N 304.394 1.477 30 40 DDEB CN(C)C[C@H]1CN(CCCOc2ccc(C#N)cc2)CCO1 71878830 YBCSRNQGVWHIIY-KRWDZBQOSA-N 303.406 1.590 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)[C@H]3C[C@H]3c3ccco3)CC2)c1 71835225 OHVIOLKACGMQOV-CABCVRRESA-N 322.368 1.999 30 40 DDEB CS[C@@H]1C(C(=O)c2ccccn2)=C(CC(=O)O)C(=O)N1C 62716233 JPUCYPZSQWFTKK-CQSZACIVSA-N 306.343 1.197 30 40 DDEB CC#CCNC(=O)NCC1CCN(Cc2csc(C)n2)CC1 96485873 JFPFXXOLCLGZJZ-UHFFFAOYSA-N 320.462 1.986 30 40 DDEB C=CCOCc1cncc2c1CCN(S(=O)(=O)C1CC1)C2 96059300 AGDZVDWVONYKTR-UHFFFAOYSA-N 308.403 1.635 30 40 DDEB O=[N+]([O-])c1cccc(/C=N/NC(=S)NC[C@@H]2CCCO2)c1 6225117 XZUHLSCUYHHBFN-AAWHYMEISA-N 308.363 1.572 30 40 DDEB C=CCNC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c2ccccc21 4045354 SJYKCFKVRZZWIO-SWLSCSKDSA-N 300.314 1.149 30 40 DDEB biogenic CC[C@H](NC[C@@H](O)Cn1cc(/C=N/O)c2ccccc21)C(=O)O 28295729 ATQJFHMIOYUAQT-JHEMZBRYSA-N 319.361 1.263 30 40 DDEB CCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1cccs1 100973117 IKIUBZSBIRXCSG-QYQSLSSCSA-N 304.418 1.777 30 40 DDEB CNS(=O)(=O)c1ccc(C/N=C(/N)NCCC(C)C)cc1 75127884 KJRLOZFGQQGRRM-UHFFFAOYSA-N 312.439 1.045 30 40 DDEB Cc1ccc2c(C)nc(NC3=NCN(CCS)CN3)nc2c1 20634325 BQDZJIBMRXQVJZ-UHFFFAOYSA-N 316.434 1.765 30 40 DDEB COCCN1CCN(c2oc(-c3ccco3)nc2C#N)CC1 27105415 QLSCEVKBWORXEA-UHFFFAOYSA-N 302.334 1.575 30 40 DDEB CC(=O)N[C@H](CC(=O)/N=C1/N=C(O)CN1)c1ccc(Cl)cc1 58161340 CSASAOVPCYGWFT-LLVKDONJSA-N 322.752 1.350 30 40 DDEB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)CC#N)s2)cc1 27664639 HVBMOEFNMCHIKQ-UHFFFAOYSA-N 322.371 1.396 30 40 DDEB C=CCNC(=O)[C@@H](C)N1CCC(NC(=O)c2cccs2)CC1 58209429 VFHZTPOYBCMNGC-GFCCVEGCSA-N 321.446 1.633 30 40 DDEB O=S(=O)(/N=C(\O)c1ccoc1)N1CCc2sccc2C1 71859316 NTHQWLGUECDSMI-UHFFFAOYSA-N 312.372 1.949 30 40 DDEB C=C(Br)CN(C)CC1CCN(CC(=O)NC)CC1 71915958 DSPUFBZBEPYNRA-UHFFFAOYSA-N 318.259 1.285 30 40 DDEB CCN(CC)S(=O)(=O)CCNc1nc2ccccn2c1C#N 97082482 NJFZUXKLXXAFQZ-UHFFFAOYSA-N 321.406 1.289 30 40 DDEB C#CCCN1CCN(C(=O)Cc2ccn(-c3ccccc3)n2)CC1 89261574 LRKDFXMYFPXYIM-UHFFFAOYSA-N 322.412 1.582 30 40 DDEB N#Cc1ncn(CC(=O)N2CC[C@@]3(CCc4ccccc4O3)C2)n1 562343651 GIGNJERMSSRIAO-KRWDZBQOSA-N 323.356 1.146 30 40 DDEB N#CC1(C(=O)N2CC[C@](C(=O)O)(C(F)(F)F)C2)CCCC1 263183151 ZSGWYVOOZFSFSZ-LBPRGKRZSA-N 304.268 1.936 30 40 DDEB Cc1nn(CC(=O)Nc2ccc3c(c2)CCC3)c(=O)c(C#N)c1C 7442301 URBWGWZWIMVYSX-UHFFFAOYSA-N 322.368 1.859 30 40 DDEB N#Cc1c(F)cccc1NCCNC(=O)c1ccc[nH]c1=O 47332518 YARNJKGTXDQJOA-UHFFFAOYSA-N 300.293 1.228 30 40 DDEB N#Cc1cccnc1N1CCC(NC(=O)c2cccnc2)CC1 58329688 NTIYZRCFWUQYLV-UHFFFAOYSA-N 307.357 1.747 30 40 DDEB C[C@H]1CCc2ccccc2N1CCn1cc(C#N)c(O)nc1=O 48325392 CAJQOJCMZRNXBQ-LBPRGKRZSA-N 310.357 1.662 30 40 DDEB Cc1cnc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cn1 6606059 CKOFTMACPIYYBM-JTQLQIEISA-N 316.342 1.583 30 40 DDEB CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2C#N)C1 7375817 KGHJFJMRLDUVNC-ZDUSSCGKSA-N 322.386 1.522 30 40 DDEB O=S(=O)(/N=C(\O)[C@H]1COc2ccccc21)c1cccnc1 71905007 ZOVPFQBUEXBISQ-LBPRGKRZSA-N 304.327 1.903 30 40 DDEB CC(=O)C1=C(C)N(N)C(=S)N[C@@H]1c1ccc(N(C)C)cc1 408731702 PHOALDHIVMXUMV-CQSZACIVSA-N 304.419 1.721 30 40 DDEB C/N=C(\NCc1ccccc1NS(C)(=O)=O)NCC(C)C 75611878 BUDAFKRFMBWIQY-UHFFFAOYSA-N 312.439 1.379 30 40 DDEB N#Cc1cnn(CCOC(=O)c2cccc3ncccc23)c1N 95463430 PIRLMCBPWLDDEG-UHFFFAOYSA-N 307.313 1.742 30 40 DDEB N#Cc1ccccc1OC[C@@H](O)CN[C@@H]1CCc2n[nH]cc2C1 530231703 KXXJRMNASDEOGX-CABCVRRESA-N 312.373 1.168 30 40 DDEB C=C(Cl)CS(=O)(=O)N1CC[S@@](=O)C(CC)(CC)C1 195578871 XODDVNJTZCHDPQ-QGZVFWFLSA-N 313.872 1.692 30 40 DDEB C=CCOn1c(C)c(C(=O)OCC)c2c3no[n+]([O-])c3ccc21 5796854 VKAWGFBRBDAJFB-UHFFFAOYSA-N 317.301 1.516 30 40 DDEB CC(C)=N/N=C1/NC(=O)[C@H](CC(=O)NCc2ccccc2)S1 16138660 GZMZHZBLSGDUFT-LBPRGKRZSA-N 318.402 1.676 30 40 DDEB Cc1cc(CN2C[C@H]3CN(c4ncccc4C#N)C[C@@H]3C2)no1 2086934476 VIMSWPRLYWNHMT-GJZGRUSLSA-N 309.373 1.818 30 40 DDEB Cc1ccc(Cn2c(N)c(C#N)c3nc(C#N)c(C#N)nc32)cc1 938946 JBKBMWYXQQWFBQ-UHFFFAOYSA-N 313.324 1.985 30 40 DDEB CCN1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 101315004 CCHHKFAHLNWTBD-SCADTSMHSA-N 304.437 1.149 30 40 DDEB CS[C@H]1C(C(=O)c2ccc(F)cc2)=C(CC(=O)O)C(=O)N1C 62716210 QJBNOJWFZYNIAU-HNNXBMFYSA-N 323.345 1.941 30 40 DDEB N#Cc1ccccc1CN1CCCC[C@H]1C(=O)N1CCOCC1 66892969 WJPYUYKPTQWFNJ-KRWDZBQOSA-N 313.401 1.772 30 40 DDEB Cc1nn(CC(=O)N(C)Cc2ccccc2)c(=O)c(C#N)c1C 7441512 AONLKLYNPUJHEI-UHFFFAOYSA-N 310.357 1.390 30 40 DDEB N#Cc1nc(N2CCC[C@@H](N3CCNC3=O)C2)ccc1Cl 75612454 DMIRTRYWIIITGS-SNVBAGLBSA-N 305.769 1.601 30 40 DDEB CN1CCN(CC(=O)N[C@](C)(C#N)C2CC2)c2ccc(F)cc21 72857570 QSYTWAOKKCOZJW-QGZVFWFLSA-N 316.380 1.890 30 40 DDEB CCNC(=S)N/N=C/c1cn(CC(=O)O)c2ccccc12 33786458 VBQMBIXVLHLNJE-FRKPEAEDSA-N 304.375 1.544 30 40 DDEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccncn1)C2 96039686 WSFWLJBRPDXTKX-WBVHZDCISA-N 317.389 1.691 30 40 DDEB COc1ccccc1[C@H]1[C@H]([n+]2ccccc2)C(=O)NC(=O)[C@H]1C#N 248184678 GVAIGTJKDAOBME-IMJJTQAJSA-O 322.344 1.104 30 40 DDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)NC2CCCCC2)C1 225803800 XEWMWLKAVCYQGL-CYBMUJFWSA-N 315.377 1.844 30 40 DDEB CCCN(CC#N)C(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1 58225147 MYCJZFKNOGDFHX-UHFFFAOYSA-N 314.320 1.747 30 40 DDEB CN(c1ccccc1C(N)=O)S(=O)(=O)c1ccccc1C#N 8982887 HOXZBQVXOCSKEL-UHFFFAOYSA-N 315.354 1.482 30 40 DDEB CC[C@H]1CN(CCOc2ccc(C#N)cc2)CCN1C[C@@H](C)O 75129399 BJUDDYXICWJFFD-WBVHZDCISA-N 317.433 1.714 30 40 DDEB COc1ccc(S(=O)(=O)N/N=C\c2ccc(O)c(O)c2)cc1 32575699 OIZHCUIONNDFRT-DHDCSXOGSA-N 322.342 1.419 30 40 DDEB C=CCO[C@@H]1CN(C(=O)c2cccc(C)n2)[C@@H]2CCCO[C@H]12 96042364 DIOLEMGGXWCVBK-OAGGEKHMSA-N 302.374 1.965 30 40 DDEB N#Cc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 245226838 OAMIMFSANFVIFG-KBCNZALWSA-N 317.348 1.945 30 40 DDEB CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(F)cc1 11859816 QCVYABZDAIQHHP-QBFSEMIESA-N 302.352 1.466 30 40 DDEB CN(CCC#N)C(=O)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1 5193428 PZBLZEDOCWLSBI-GFCCVEGCSA-N 304.325 1.486 30 40 DDEB Cc1nnc(NCc2ccc(N3CCOCC3)nc2)c(C#N)c1C 24055736 VZGAQHYLEPXFGD-UHFFFAOYSA-N 324.388 1.809 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)NCC(F)(F)F)CC2)c1 45126569 LZYFAVUVRYNEBU-UHFFFAOYSA-N 313.283 1.347 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)[C@@H](C)Oc1ccccc1C(F)(F)F 102767372 ZMFPCGWJAZLGNR-RKDXNWHRSA-N 314.263 1.928 30 40 DDEB CN1C/C(=C/c2csnn2)C(=O)/C(=C/c2csnn2)C1 48501930 WCNNIDSRELQJBM-GPBXNHIQSA-N 305.388 1.371 30 40 DDEB N#CCOc1ccc(NC(=O)CCN2C(=O)CCC2=O)cc1 23789284 CRPZBEIIXQCDND-UHFFFAOYSA-N 301.302 1.067 30 40 DDEB Cn1c(Oc2ccc3ccccc3c2)c(C#N)c(=O)n(C)c1=O 14205106 MDTGUXYEQUVQTC-UHFFFAOYSA-N 307.309 1.901 30 40 DDEB C=CCO[C@H](C)C(=O)N1CCC(c2nnc3n2CCC3)CC1 69453191 XENISIGJGCIPRK-GFCCVEGCSA-N 304.394 1.521 30 40 DDEB CC(C)N/C(=N\C[C@H]1CCCCO1)NCc1nc(C2CC2)no1 195564390 DPIDLJVZYFKLRV-CYBMUJFWSA-N 321.425 1.960 30 40 DDEB N#Cc1cnn(CCNC(=O)[C@@H]2SCCc3sccc32)c1 96431093 KITQLGCMONSBBR-CYBMUJFWSA-N 318.427 1.963 30 40 DDEB C=CCN1CCN(C)C2(CCN(Cc3nccs3)CC2)C1=O 96050057 RIVYQWLNTBODMY-UHFFFAOYSA-N 320.462 1.438 30 40 DDEB N#Cc1ccc(N2CCC[C@@H]2C(=O)N2CCOCC2)c(F)c1 96453424 RUWRQJUWTANMOY-OAHLLOKOSA-N 303.337 1.525 30 40 DDEB C=CCN1CCOC[C@@]2(C1)CN(Cc1ccc(F)cc1)CCO2 96049791 UMQYUEDHAIEUDQ-GOSISDBHSA-N 320.408 1.915 30 40 DDEB C#Cc1cccc(NCC(=O)N(C)CC(=O)NC(C)(C)C)c1 50782841 FXJZABYLNUDOAK-UHFFFAOYSA-N 301.390 1.453 30 40 DDEB C/C(C[C@H]1C[C@@H](COCCC(C)C)OC1=O)=N\NC(N)=S 13471672 DHJWXOMBAMDTBA-ATARQRRYSA-N 315.439 1.580 30 40 DDEB COC[C@H](C)n1cc(C(=O)c2ccccc2O)cc(C#N)c1=O 14139416 KFFSBNXMMOSBST-NSHDSACASA-N 312.325 1.864 30 40 DDEB CN(C1CCN(c2ncccc2C#N)CC1)S(=O)(=O)C1CC1 2086889186 LZEAPBSHGLLECP-UHFFFAOYSA-N 320.418 1.346 30 40 DDEB CC(C)CS(=O)(=O)C/C(O)=N/c1nc(-c2ccccn2)n[nH]1 53527940 QGPHGVYKIKGHIZ-UHFFFAOYSA-N 323.378 1.526 30 40 DDEB C=CCn1c(SCCC(=O)NC(=O)NC)nnc1C1CC1 40494149 DKFIZKGUNJDGHS-UHFFFAOYSA-N 309.395 1.279 30 40 DDEB C=CCN(CC=C)C(=O)CN1CCN(Cc2cc(C)on2)CC1 40465943 URBXXAKHKPEOQJ-UHFFFAOYSA-N 318.421 1.301 30 40 DDEB CC(C)N(CCC#N)C(=O)Cn1c(=O)n(C)c2ccccc21 58309574 FOZBBTZEVVFLNF-UHFFFAOYSA-N 300.362 1.491 30 40 DDEB COc1cccc(/C=N\Nc2cn[nH]c(=O)c2Cl)c1OC 13285282 XDNJLZYPEDYBQU-UUASQNMZSA-N 308.725 1.887 30 40 DDEB C=CCO[C@@H](C)C(=O)N1CCN(c2ccc(C#N)cn2)CC1 71831417 KGROIURJMULGHP-ZDUSSCGKSA-N 300.362 1.193 30 40 DDEB CCN(CC)S(=O)(=O)c1ccc([C@@H](C#N)C(=O)C2CC2)nc1 71892431 XHPOCAPJLONYAU-CYBMUJFWSA-N 321.402 1.698 30 40 DDEB Cc1nc(N2CCN(C(=O)c3cc(C#N)c[nH]3)CC2)sc1C 89562547 BCLMIGJFSRFJIM-UHFFFAOYSA-N 315.402 1.922 30 40 DDEB CCC[C@H](C#N)NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O 95393755 BKPGFENIRKLDPE-GFCCVEGCSA-N 320.393 1.440 30 40 DDEB N#Cc1c(F)cccc1N1CCC[C@H]1C(=O)N1CCOCC1 79052421 PNCSHCUMAFOAAO-HNNXBMFYSA-N 303.337 1.525 30 40 DDEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1O 409064514 CZRKLZKVEKCNAN-UHFFFAOYSA-N 306.314 1.859 30 40 DDEB C/C(=N/N=C1\N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1ccccc1 6211373 UFAUHRGKGMEZTM-SQDMWPRVSA-N 309.416 1.269 30 40 DDEB CNC(=O)COc1ccccc1C(=O)Nc1ccccc1C#N 20220216 VLTQCXXEQLATCX-UHFFFAOYSA-N 309.325 1.935 30 40 DDEB Cc1ccc([C@@]23O[C@@H]2C(=O)[C@H]2[C@@H](C3=O)[C@H]3C[C@@H]2[C@H]2O[C@@H]32)cc1C 170621250 MNUNMXLALONTJK-HRTOAANWSA-N 310.349 1.699 30 40 DDEB C[C@](C#N)(NC(=O)Cn1cnc2ccsc2c1=O)C1CC1 26018531 FHKMLRLYHDRVMA-CQSZACIVSA-N 302.359 1.266 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1nc2ncccn2n1 10074105 ZJPPOCVXJICPJZ-QMTHXVAHSA-N 318.406 1.659 30 40 DDEB N/C(=N/C[C@@H]1CCCO1)NC[C@H](c1ccco1)N1CCCCC1 58162942 NJZDVKRTMBPIQL-LSDHHAIUSA-N 320.437 1.890 30 40 DDEB CCS(=O)(=O)N(C)CCCNc1c(F)cc(C#N)cc1F 58330569 GGIVSENCIBDHRG-UHFFFAOYSA-N 317.361 1.920 30 40 DDEB Cc1cc(N(CCC#N)C(=O)Cn2nc[nH]c2=O)ccc1Cl 96010346 KCKKUMCECNAXJI-UHFFFAOYSA-N 319.752 1.480 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2CCCO2)cc1C(F)(F)F 96008907 QINNUVYNHMPULS-UHFFFAOYSA-N 306.265 1.903 30 40 DDEB CN1/C(=N/C(=O)CC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 9419555 FDIUGTMPOYWGLT-JQWSCHMGSA-N 304.437 1.149 30 40 DDEB Cc1nc(CN2CCC[C@@H](N(C)c3ncccc3C#N)C2)no1 71859516 WAYNWPYQIUOBNH-CQSZACIVSA-N 312.377 1.746 30 40 DDEB CCCCCCN(CCCN(C)C)CCNC(=O)/C=N/O 95115849 UBDSMQHAVMGXDU-SAPNQHFASA-N 300.447 1.397 30 40 DDEB C=CCOC[C@H]1CN(C(=O)c2cc(C)on2)Cc2ccnn2C1 96189033 SZCTVEYPLPDEPN-ZDUSSCGKSA-N 316.361 1.654 30 40 DDEB Cc1ncc(CNC(=O)C(=O)Nc2ccc(C#N)cc2)s1 96413556 QYHKJTHXQUWCLZ-UHFFFAOYSA-N 300.343 1.578 30 40 DDEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)C(=O)NC1=S 441009 RZDBTRJQEGDAEV-JXMROGBWSA-N 318.354 1.214 30 40 DDEB CCC(=O)C1=C(SC(=N)N)CC(C)(C)[C@H](C(=O)OC)C1=O 5416821 XYNQSVXNCJFDSH-JTQLQIEISA-N 312.391 1.634 30 40 DDEB C[C@H](NC(=O)Cn1cnc(C#N)n1)C12CC3CC(CC(C3)C1)C2 14143295 VMIQMKGOUXDFEC-GVMDUPDNSA-N 313.405 1.871 30 40 DDEB CCCCNC(=S)N/C=C1\C(=O)Oc2ccccc2C1=O 18206528 BUHXXKHMAIHCJP-LUAWRHEFSA-N 304.371 1.936 30 40 DDEB C=CCN1CCO[C@H]2CN(C(=O)CC3(O)CCC3)CC[C@H]2C1 1565549441 XCELFBNWCJEPEG-GJZGRUSLSA-N 308.422 1.027 30 40 DDEB Cc1cc(C)n(CC(=O)Nc2cccc(C#N)c2)c(=O)c1C#N 15780537 XPYUADMPIIVKDW-UHFFFAOYSA-N 306.325 1.847 30 40 DDEB Cn1c(Oc2ccc(F)cc2Cl)c(C#N)c(=O)n(C)c1=O 22194235 PCIYINUHGPSZFU-UHFFFAOYSA-N 309.684 1.540 30 40 DDEB Cc1ccc(C#N)cc1NC(=O)NCC(=O)NCc1ccco1 58452131 DRGWXOKMGVERAW-UHFFFAOYSA-N 312.329 1.898 30 40 DDEB Cc1[nH]c(=O)nc(SCC(=O)NC2CCCCC2)c1C#N 12817876 KAZCTOYFHHCPNK-UHFFFAOYSA-N 306.391 1.491 30 40 DDEB C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1 4569341 OZRCLXWMVIXRNE-UHFFFAOYSA-N 324.402 1.152 30 40 DDEB C[C@H](CC#N)NS(=O)(=O)c1cc(Cl)cc2c1OCC2 96009892 YACGGYHXPVAFBI-MRVPVSSYSA-N 300.767 1.855 30 40 DDEB C/N=C(/NCC[C@H](C)OC)N1CCN(c2ccccc2O)CC1 75611891 AQWROOWTFIQCND-AWEZNQCLSA-N 320.437 1.515 30 40 DDEB COCCC1(CN(CCC#N)CCN2CCOCC2)CCC1 95468534 ITGWFZPLBOQMJW-UHFFFAOYSA-N 309.454 1.741 30 40 DDEB CC/N=C(\NC[C@@H]1CN(C)CCN1C)N[C@H]1CCC[C@H](CC)C1 88858682 DWNSBXPCIHNCLX-YESZJQIVSA-N 323.529 1.756 30 40 DDEB CCCCCN1CNC(=NS(=O)(=O)c2ccccc2)NC1 22607934 DSYZLIKCYAQSOI-UHFFFAOYSA-N 310.423 1.331 30 40 DDEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1N1CCCCC1 217438479 KXGFZWKMFDWNLJ-UHFFFAOYSA-N 324.402 1.839 30 40 DDEB N#CC1(NC(=O)COC(=O)COc2cccc(F)c2)CCCC1 7797547 ASXNVWGAJJIWLT-UHFFFAOYSA-N 320.320 1.700 30 40 DDEB Cc1ccn(CC(=O)N2CC[C@@H](CNc3ccc(C#N)cn3)C2)n1 1060987445 OYQVLHLQILRGAX-HNNXBMFYSA-N 324.388 1.419 30 40 DDEB CCOC(=O)c1nn(C)c(CC)c1B1OC(C)(C)C(C)(C)O1 1565504894 CSVIYKNHXBBYIU-UHFFFAOYSA-N 308.187 1.458 30 40 DDEB C/N=C(/NCCC(F)(F)F)NC[C@@H]1CN(CC(C)C)CCO1 195534755 QGWJOQXSHZEQBA-GFCCVEGCSA-N 324.391 1.461 30 40 DDEB CCN1CCN(c2c(N)cc(C#N)n2C[C@H]2CCCO2)CC1 225869727 DCHNXYATJXIXLS-CQSZACIVSA-N 303.410 1.263 30 40 DDEB C=CCOC[C@]12CCCO[C@@H]1CCN(S(=O)(=O)C1CC1)C2 96056938 NNHOPHWENXLQQW-HUUCEWRRSA-N 315.435 1.552 30 40 DDEB C/C=C(\C)C(=O)O[C@H]1C(=O)C(CO)=C[C@H](OC(C)=O)[C@@H]1C(C)C 14813558 NUENJLVLKHHYJS-KOPIJTNESA-N 324.373 1.570 30 40 DDEB biogenic,in-vitro Cc1csc(CCNS(=O)(=O)c2cccc(C#N)c2)n1 28046871 TUCSYJSJGGYFEV-UHFFFAOYSA-N 307.400 1.844 30 40 DDEB COc1ccc(C2CC(=O)C(=CNCCCO)C(=O)C2)cc1 100606901 GHWMWJGVZQSAMH-UHFFFAOYSA-N 303.358 1.567 30 40 DDEB C=C(Cl)CN1CCN(Cc2nnc3n2CCCCC3)CC1 46055180 BADFWAVPPSVPOX-UHFFFAOYSA-N 309.845 1.875 30 40 DDEB CCOc1ccc(/C=N/c2c(C)[nH]c(=O)[nH]c2=O)cc1OC 4815227 FECJMIRLTBAPLV-LZYBPNLTSA-N 303.318 1.530 30 40 DDEB N#CCN(CC#N)C(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1 60336109 BJLRVUVBUNETSF-HNNXBMFYSA-N 314.364 1.913 30 40 DDEB CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@H](NCc2cccnc2)C1 97049675 NAOKORUFNUJYAB-KBPBESRZSA-N 302.378 1.930 30 40 DDEB C=CCOC[C@H]1C[C@@H]2OCCN(C(=O)c3cscn3)[C@H]2C1 96250444 DYPXTILZVMAFIV-XBFCOCLRSA-N 308.403 1.965 30 40 DDEB C/C=C/Cn1c(N/N=C(\C)CC)nc2c1c(=O)[nH]c(=O)n2C 5384849 ZGRKMGXQYCEOIF-VZGLCWHJSA-N 304.354 1.197 30 40 DDEB O=c1[nH]nc(Cc2ccccc2)n1/N=C/c1ccc([N+](=O)[O-])cc1 1645413 LUFWCKULLZCEHS-GZTJUZNOSA-N 323.312 1.953 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CC(=O)O)[C@@H]1c1ccccc1Cl 4854509 FDFGCBHWIDFGQP-GFCCVEGCSA-N 309.705 1.709 30 40 DDEB C=CCN1C(=O)CS/C1=N/S(=O)(=O)c1cccs1 100973083 HJMQXHRKKRWVRC-ZHACJKMWSA-N 302.402 1.554 30 40 DDEB COc1ccc(S(=O)(=O)/N=C(\O)CCNC(C)=O)cc1C 58268132 NJYRKIHSZGRMJJ-UHFFFAOYSA-N 314.363 1.175 30 40 DDEB COC[C@](C)(C#N)NC(=O)c1ccc(Br)cc1O 92602401 JOCLYPURIZFQKM-LBPRGKRZSA-N 313.151 1.813 30 40 DDEB N/C(=N/Cc1cc(F)cc(Br)c1)N1CCOCC1 97001315 JGIKYZCMEZEUCS-UHFFFAOYSA-N 316.174 1.735 30 40 DDEB CC(C)Oc1ccc(C#N)cc1NC(=O)NN1CCCNC1=O 97117546 DFRGSIPVFAGARC-UHFFFAOYSA-N 317.349 1.797 30 40 DDEB C[C@@H]1CN(C(=O)Cc2noc(C3(C#N)CCCC3)n2)CCO1 95450938 GBQBKTOMXMOLSM-LLVKDONJSA-N 304.350 1.195 30 40 DDEB CC(C)(C#N)CS(=O)(=O)NC(=O)CCC(=O)c1ccccc1 95987722 UYCDQMBEVMFVLN-UHFFFAOYSA-N 322.386 1.645 30 40 DDEB Cc1ccc(S(=O)(=O)/N=C(\O)c2cccn2C)cc1C(N)=O 78806386 BHBHYCHDKYMTMS-UHFFFAOYSA-N 321.358 1.126 30 40 DDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C#N)C(=O)O 218080468 MQSJZEFYMXXJQY-MBNYWOFBSA-N 309.343 1.190 30 40 DDEB COc1ccccc1C/N=C(\N)Nc1ncccc1[N+](=O)[O-] 225240358 MISKIVHDWXAMJR-UHFFFAOYSA-N 301.306 1.925 30 40 DDEB Cc1nc(C#N)c(C(=O)NC[C@H](C)N2C[C@@H](C)C[C@@H](C)C2)o1 227156262 BIFJYWVOWFRIMY-TUAOUCFPSA-N 304.394 1.951 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)[C@H]1S(C)(=O)=O 242687502 UJZAIRTZVLTVSJ-UMVBOHGHSA-N 307.371 1.579 30 40 DDEB COCc1cc(NC(=O)C2(C#N)CCOCC2)cc(C(=O)O)c1 263144781 VYLRVESRVQYZNE-UHFFFAOYSA-N 318.329 1.790 30 40 DDEB CC/N=C(/NC[C@H]1CN(Cc2ccccc2)CCO1)N(C)C 95959596 MJGOGJQPHJKFFQ-INIZCTEOSA-N 304.438 1.415 30 40 DDEB CCC[C@@H]1NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O 14736652 ZZHWQNUIWXZOGR-LBPRGKRZSA-N 300.318 1.217 30 40 DDEB COc1ccccc1CCNC(=O)C(=O)Nc1ccccc1C#N 4583628 DJFMJLCJPABFAA-UHFFFAOYSA-N 323.352 1.864 30 40 DDEB COC(=O)c1ccccc1NCC(=O)N[C@](C)(C#N)C(C)C 40468843 HZDYCYKWCFKIAD-MRXNPFEDSA-N 303.362 1.940 30 40 DDEB C#CCN(Cc1cc(=O)n(C)c(=O)n1C)[C@H]1CCc2ccccc21 40539386 FMPRMWPQBLQJES-KRWDZBQOSA-N 323.396 1.207 30 40 DDEB CSc1nc2n(n1)[C@@H](c1cnn(C)c1)C1=C(CCCC1=O)N2 20606713 HXWAEEWNNGYHNJ-LBPRGKRZSA-N 316.390 1.756 30 40 DDEB C=CCn1nnc(NC(=O)COc2ccc(Cl)c(C)c2)n1 10148994 NPJWTGITFDGGTQ-UHFFFAOYSA-N 307.741 1.838 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CN(C[C@H](C)O)c1ccccc1 106182778 QOVQTAMYTSHGSW-WMLDXEAASA-N 303.406 1.928 30 40 DDEB CCN(Cc1cnn(C)c1)S(=O)(=O)c1cccc(C#N)c1 58180857 YYEPXOLZPAVSHX-UHFFFAOYSA-N 304.375 1.503 30 40 DDEB N#Cc1cn(Cc2nc(-c3ccccc3)cs2)c(=O)nc1O 58297510 COASKBCDDGPBST-UHFFFAOYSA-N 310.338 1.992 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)NC(=O)NC(C)(C)C 3374599 WJOWACOFMDEDIA-UHFFFAOYSA-N 305.334 1.570 30 40 DDEB C=CCNC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 3600955 VOHIAWFJQVLYOB-QGZVFWFLSA-N 313.357 1.072 30 40 DDEB C=CCn1c(C)cc(C(=O)CN2CCN(CC#N)CC2)c1C 65588306 VUTFFUVLJWGCNM-UHFFFAOYSA-N 300.406 1.615 30 40 DDEB CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)/N=C1/NCCS1 67978878 KBNMHIGWMZYQIF-AWEZNQCLSA-N 317.414 1.741 30 40 DDEB N#Cc1ccc(S(=O)(=O)N[C@H]2CCO[C@@]3(CCOC3)C2)cc1 95457697 FTHKVBKSWKCOLL-ZFWWWQNUSA-N 322.386 1.175 30 40 DDEB C=CCN1C(=O)N/C(=C/c2cc3c(cc2OCC)OCO3)C1=O 409132971 YUZGDHMYWMUJCZ-IZZDOVSWSA-N 316.313 1.893 30 40 DDEB CN1CCN(c2c(N)cc(C#N)n2Cc2ccccc2F)CC1 225869339 GRTKNGJREQIBHR-UHFFFAOYSA-N 313.380 1.881 30 40 DDEB C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1nccs1 96086913 OXSYUHBXDDHSHX-GFCCVEGCSA-N 305.407 1.574 30 40 DDEB CC1(C)OB(c2cnc(N3C[C@H]4CC[C@H]3C4)nc2)OC1(C)C 1857778962 WJMBOTACBYWJLK-AAEUAGOBSA-N 301.199 1.765 30 40 DDEB N#Cc1ccc(N2CCN(c3ccc(C4CC4)nn3)CC2)cn1 1776009900 XYWHVPIEPUAIBC-UHFFFAOYSA-N 306.373 1.947 30 40 DDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@@H](C)C2(C)CC2)CC1 91590720 IQSVDOVYUGGYPF-HOTGVXAUSA-N 320.481 1.799 30 40 DDEB COc1ccc(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cc1 42303904 NPMWJIDZEMZSEJ-UHFFFAOYSA-N 316.338 1.686 30 40 DDEB C=CCn1c(S[C@H]2CCOC2=O)nnc1-c1ccncc1 6908176 RHLGQGBYFXXZJW-NSHDSACASA-N 302.359 1.934 30 40 DDEB CCc1nc(NS(=O)(=O)c2ccc(C#N)cc2Cl)no1 97140414 PDJMOZKBOZSDOT-UHFFFAOYSA-N 312.738 1.958 30 40 DDEB COCCOCC(=O)N[C@@H](C#N)c1c(F)cccc1Cl 95396512 FEBLFNJFNXWCOP-NSHDSACASA-N 300.717 1.823 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N(C)C[C@H](O)C(F)(F)F 182503045 HEXLBWJAQGDIOX-NSHDSACASA-N 322.308 1.410 30 40 DDEB O=S1(=O)CCC(/C(O)=N/CC#Cc2cccc(F)c2)CC1 328759242 WGDMMTWVBUPXMQ-UHFFFAOYSA-N 309.362 1.959 30 40 DDEB CCCCS(=O)(=O)NCC#CCN1CCc2ccccc2C1 75165087 SWNVPYHHABQAPM-UHFFFAOYSA-N 320.458 1.768 30 40 DDEB C=CCN1CCOC[C@@]2(C1)CN(Cc1ccc(C)o1)CCO2 96049789 JMQKBPZZVKMKTQ-QGZVFWFLSA-N 306.406 1.677 30 40 DDEB N#Cc1cccnc1NCCNC(=O)C(=O)Nc1ccccc1 42057604 ZIDWXAHSAZQHIA-UHFFFAOYSA-N 309.329 1.120 30 40 DDEB N#Cc1c(NC(=O)c2cc([N+](=O)[O-])n[nH]2)sc2c1CCC2 5635142 QWIIYHOOJUNVEB-UHFFFAOYSA-N 303.303 1.992 30 40 DDEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1[nH]ncc1C#N 160952409 JACRJUGYEBWDOZ-UHFFFAOYSA-N 307.291 1.299 30 40 DDEB CC#CCn1ccn(-c2ccc(OC)c(Cl)c2)c(=O)c1=O 2086949972 IXTXOUURWNTDQZ-UHFFFAOYSA-N 304.733 1.685 30 40 DDEB CC(=O)C1=C(C)N/C(=N/[N+](=O)[O-])N[C@@H]1c1ccc2c(c1)OCO2 6654903 ZOWYRVHWNFMJCR-CYBMUJFWSA-N 318.289 1.060 30 40 DDEB CC(=O)O[C@@]1(C#N)C[C@H]2O[C@H]1[C@@H]1[C@@H]2N=NN1C(=O)OC(C)(C)C 102921674 PVBCASQFYFFREH-NPIHSRPLSA-N 322.321 1.338 30 40 DDEB N#Cc1ccc(OCCn2nnn(-c3ccccc3)c2=O)cc1 14249096 BOEKDYHNLKMIGP-UHFFFAOYSA-N 307.313 1.380 30 40 DDEB C[C@H](Cn1cccn1)NC[C@@H](O)COc1ccc(C#N)cc1 69777890 KJLFKLMNYPFPHI-UKRRQHHQSA-N 300.362 1.173 30 40 DDEB CCn1cc(S(=O)(=O)/N=C(\O)c2cccc(F)n2)nc1C 96013450 UEFPZNZLAIGTBK-UHFFFAOYSA-N 312.326 1.439 30 40 DDEB COC(=O)c1ncsc1S(=O)(=O)Oc1cccc(C#N)c1 96008986 SQIVKNIKPHBTBJ-UHFFFAOYSA-N 324.339 1.569 30 40 DDEB Cc1ncc(CNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)s1 76018320 FZYHMGZQCIDWKS-UHFFFAOYSA-N 318.333 1.717 30 40 DDEB N#Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CO)C2)cc1Cl 95433339 VXJJCMDRPOQPFU-GXSJLCMTSA-N 312.778 1.427 30 40 DDEB C=CCOc1ccc(C(=O)NCCCN2CCN(C)CC2)cc1 217036439 LGVWBVKNZGTUOG-UHFFFAOYSA-N 317.433 1.619 30 40 DDEB COc1ccc2c(c1)CCCN2C(=O)Cn1cnc(C#N)c1C#N 97379971 ZWCMRONJRSXPMV-UHFFFAOYSA-N 321.340 1.614 30 40 DDEB CO[C@@H](C)c1nc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)cs1 95406431 RYQNNKOYEYUNFC-QMMMGPOBSA-N 320.330 1.840 30 40 DDEB N#Cc1cccc(C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)c1 49167327 FXEFSFPDRLAFBR-INIZCTEOSA-N 311.385 1.937 30 40 DDEB C=CCn1c2cc(C)sc2c2cnn(CCC(N)=O)c(=O)c21 12113569 PFQPEPHHTYSCOF-UHFFFAOYSA-N 316.386 1.783 30 40 DDEB CC1=CC(=O)/C(=C/NC(=S)NCc2ccccc2)C(=O)O1 17221788 QIUCBRBJBFAMEU-XFXZXTDPSA-N 302.355 1.564 30 40 DDEB O=C1Nc2ccccc2/C1=N\NC(=S)N/N=C/c1ccccc1 6343952 HGEQHFLXGWKNGT-LICLKQGHSA-N 323.381 1.841 30 40 DDEB N/C(=N/OCc1ccccc1Br)c1nonc1N 59520307 XGVNFRNWNVFYGW-UHFFFAOYSA-N 312.127 1.251 30 40 DDEB CCN1C(=O)C(=NNc2ccc(F)cc2)C(=O)N(CC)C1=O 103464440 LGWZUCCUAKYOHF-UHFFFAOYSA-N 306.297 1.424 30 40 DDEB Cc1cc([C@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)c(C)s1 25498161 FERWWVPEVZAHAW-VIFPVBQESA-N 318.402 1.807 30 40 DDEB N#Cc1ccccc1N1CCCN(c2ccc3nncn3n2)CC1 44978779 FYTGWRRPANHKLZ-UHFFFAOYSA-N 319.372 1.713 30 40 DDEB CS[C@@H]1C(C(=O)c2cccnc2)=C(CC(=O)O)C(=O)N1C 62716235 BBMIJGDEQFXTFT-CQSZACIVSA-N 306.343 1.197 30 40 DDEB N#Cc1ccc(NC(=O)NC[C@H]2CN3CCC[C@@H]3CO2)cc1 71846751 AAVMQCOHSVEYRY-CABCVRRESA-N 300.362 1.543 30 40 DDEB CN(C)C(=O)[C@H]1CCCN1CCC/N=C(\N)N1CCCCCC1 97015409 JFIKQTCLBJDAQY-OAHLLOKOSA-N 323.485 1.120 30 40 DDEB CC(C)(C)OC(=O)N1C[C@@H](NCc2cccnc2)[C@H](C#N)C1 97049674 NAOKORUFNUJYAB-ZIAGYGMSSA-N 302.378 1.930 30 40 DDEB CC(C)c1n[nH]c([C@@H]2CN(C(=O)C3(C#N)CCCC3)CCO2)n1 78889153 SXEYPMZVAHLPCV-LBPRGKRZSA-N 317.393 1.912 30 40 DDEB C=CCNC(=O)c1ccccc1NC(=O)C1CCN(C)CC1 72849976 WUYBVHLWFFVMML-UHFFFAOYSA-N 301.390 1.883 30 40 DDEB O=C(COc1ccc(F)cc1)NCC#CCN1CCCCC1 75164762 FRLBWHYZYNMTRA-UHFFFAOYSA-N 304.365 1.810 30 40 DDEB CCOc1cc(/C=N/O)cc(Br)c1OCC(N)=O 5953421 SQCBBZOQUCWTRU-LHHJGKSTSA-N 317.139 1.520 30 40 DDEB O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2)cc1 27025430 ODERJIVZQAXLHX-NTEUORMPSA-N 321.314 1.613 30 40 DDEB CN(C)c1cc(N2CCN(c3ccnc(C#N)c3)CC2)ncn1 2086884330 CKGXMAJDFNQQIS-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB C/C=C/COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 89597905 FBUUHZGAZAKSSG-NSCUHMNNSA-N 308.359 1.611 30 40 DDEB C=CCN(Cc1cccs1)C(=O)[C@H](C)N1CC[C@H](C(N)=O)C1 52961455 DDMXHNAINQVLEY-STQMWFEESA-N 321.446 1.458 30 40 DDEB CC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@H]2c1cccc(O)c1 100254926 GDMWFUMGGRDGLN-QWHCGFSZSA-N 316.317 1.899 30 40 DDEB N#Cc1cc2c(nc1SCC(=O)N1CCNC1=O)CCC2 1424540 XDJREPWAQUIVSN-UHFFFAOYSA-N 302.359 1.086 30 40 DDEB Cc1nnc2n1CCN(C(=O)[C@@H](C)Oc1ccccc1C#N)C2 69453152 SMWSQVSWKQWWNX-LLVKDONJSA-N 311.345 1.268 30 40 DDEB O=C(CCCc1c[nH]c2ccccc12)N[C@H](CS)C(=O)O 5363771 LXMVSQPUILWDOQ-CYBMUJFWSA-N 306.387 1.990 30 40 DDEB COc1cc(C(=O)/C=C/c2cnn(C)c2)ccc1OCC(=O)O 14179086 IJGJQGVMUOAXJA-HWKANZROSA-N 316.313 1.788 30 40 DDEB CC(C)OCCN1CCN(C(=O)c2cccc(CC#N)c2)CC1 72307180 AURKIYPTNUEMQJ-UHFFFAOYSA-N 315.417 1.935 30 40 DDEB CC(C)(C)N1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1 30874983 YXYXSPBPNAAOKX-UHFFFAOYSA-N 314.386 1.079 30 40 DDEB CCc1ccccc1OC/C(O)=N/S(=O)(=O)c1cnn(C)c1 48648585 SSTGKPXGCBAQCM-UHFFFAOYSA-N 323.374 1.707 30 40 DDEB N#Cc1cc(F)c(N2CCN(c3cnccn3)CC2)c(F)c1 63508613 NHEAHCVOICLNNV-UHFFFAOYSA-N 301.300 1.953 30 40 DDEB CCOC(=O)C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 202756468 MCBTUNNWHIVAEK-UHFFFAOYSA-N 319.166 1.487 30 40 DDEB N#Cc1ccnc(N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)c1 29447789 VGZKPBRUBYDKLF-QGZVFWFLSA-N 321.384 1.302 30 40 DDEB C[C@@H](C(=O)Nc1ccccc1C#N)N(C)CC(=O)NC1CC1 7926173 DBTAFNAFIPEEBH-NSHDSACASA-N 300.362 1.096 30 40 DDEB C[C@@H]1COCCN1C(=O)C1CCN(c2ccc(C#N)cn2)CC1 46255187 MTHDQCNRVJZPPP-CYBMUJFWSA-N 314.389 1.417 30 40 DDEB Cc1cc(N2CCNC(=O)C2)n2c(nc3ccccc32)c1C#N 24949859 RZDJUWNBEAQUPE-UHFFFAOYSA-N 305.341 1.604 30 40 DDEB C=CCc1cc(CN2CCCC[C@H]2C(N)=O)c(O)c(OC)c1 25049975 FCBOBXRITYGRRI-AWEZNQCLSA-N 304.390 1.969 30 40 DDEB C=C(Br)CNC(=O)Nc1ccc(F)c(C(N)=O)c1 49300427 KYRLBGXTXHIDHK-UHFFFAOYSA-N 316.130 1.955 30 40 DDEB Cn1cc(CCCNS(=O)(=O)Cc2cccc(C#N)c2)cn1 70039597 GQLUUJMRGWGRKM-UHFFFAOYSA-N 318.402 1.344 30 40 DDEB CC(C)(C)n1cc(C#N)cc1NC(=O)NC[C@@H]1CCC(=O)N1 75139221 CRVGNLMYGTWGMI-NSHDSACASA-N 303.366 1.515 30 40 DDEB CNC(=O)c1cccnc1N1CCN(c2ncccc2C#N)CC1 72301796 ASDMRQYTTJIWPP-UHFFFAOYSA-N 322.372 1.034 30 40 DDEB C#CCN(CCc1ccc2c(c1)CCO2)[C@@H]1CCS(=O)(=O)C1 72609680 QXGPCVOJRSTQRA-MRXNPFEDSA-N 319.426 1.286 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)NC[C@@H]2CCCC[C@@H]2O)c1 77939758 VBXXEAPAPWLIQZ-ZFWWWQNUSA-N 300.358 1.274 30 40 DDEB CCCNC(=O)CN1CCC(Nc2snc(C)c2C#N)CC1 283681593 XSOILPBOWTYLCG-UHFFFAOYSA-N 321.450 1.726 30 40 DDEB COc1ccc(S(=O)(=O)/N=C(\O)[C@H](C)OC)c(OC)c1 48762022 LVEDQBIHKGOCJT-QMMMGPOBSA-N 303.336 1.384 30 40 DDEB Cc1n(CCO)c([N+](=O)[O-])c[n+]1CC(=O)c1ccc(Cl)cc1 11566401 RCZLVLOXDROLGH-UHFFFAOYSA-N 324.744 1.521 30 40 DDEB O=S1(=O)C[C@@H](/N=C/c2ccoc2)[C@@H](/N=C/c2ccoc2)C1 16676211 KLMRWHOPGISJKP-SBUFZJANSA-N 306.343 1.576 30 40 DDEB NS(=O)(=O)c1ccc(N/N=C/c2cccc([N+](=O)[O-])c2)cc1 5937103 SCZHCCMPGXPLMN-OQLLNIDSSA-N 320.330 1.688 30 40 DDEB Cc1nc(SCc2ccc(C#N)cc2)[nH]c(=O)c1CCO 11905790 QIIPCCTYWCMGLX-UHFFFAOYSA-N 301.371 1.777 30 40 DDEB CC(C)S(=O)(=O)c1ccc(CC(=O)NC(C)(C)C#N)cc1 97237091 WKFHPJQXDDWNSY-UHFFFAOYSA-N 308.403 1.830 30 40 DDEB COc1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)on1 95943777 NKKNWXRKVBQOLO-UHFFFAOYSA-N 315.285 1.397 30 40 DDEB Cc1cc(=NCC(=O)N[C@H]2CCOc3ccccc32)c(C#N)c[nH]1 519644352 VAADVHMZVWAVES-HNNXBMFYSA-N 322.368 1.736 30 40 DDEB C=C(C)C(=O)OCC(=O)O[C@H]1[C@H]2C[C@H]3C[C@@H](C2)C(=O)O[C@H]1C3 2362803875 XRWQJHXVAMHQAY-JNLQPACOSA-N 308.330 1.379 30 40 DDEB C=CCOCc1ncn2c1CN(Cc1cnn(C)c1)CCC2 96058992 UHFSNYIEXQLYRV-UHFFFAOYSA-N 301.394 1.725 30 40 DDEB COc1ccc(/C=N/C2=NNC(=O)[C@@H](CC(=O)O)S2)cc1 31921 OWNGXBFIRHMHMO-FBWGLTFQSA-N 307.331 1.091 30 40 DDEB C#CCNC(=O)[C@@H]1CSCN1c1ccc(C(F)(F)F)cn1 40556252 KAEBRLXWKAWBMI-JTQLQIEISA-N 315.320 1.729 30 40 DDEB Cn1c2c(c(C#N)c1NC(=O)CN1CCOCC1)CCCC2 22520915 ZSNGENOYIMSTLE-UHFFFAOYSA-N 302.378 1.046 30 40 DDEB CC[C@@H](C(=O)N1CCC(N/C(N)=N/C)CC1)c1ccccc1 58406124 VLINNKQFCOKSNA-OAHLLOKOSA-N 302.422 1.705 30 40 DDEB CCCOc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1OC 3947137 LIFGRNAYQTYRIH-CXUHLZMHSA-N 317.349 1.717 30 40 DDEB CC(C)(C)c1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O 6363929 OGXLHGBJGIVXQJ-OVCLIPMQSA-N 316.321 1.817 30 40 DDEB COc1ccc(O)c(/C=N/Nc2ccc(S(N)(=O)=O)cc2)c1 6786075 YWNBASBGSYCSQL-CXUHLZMHSA-N 321.358 1.494 30 40 DDEB N#CCOC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1 7566982 KYCCCCQKKQUXNL-JTQLQIEISA-N 311.384 1.646 30 40 DDEB C[C@]1(NS(=O)(=O)c2ccc(C#N)cc2Cl)CCOC1 97054219 UIQLWCSHVGWNNT-LBPRGKRZSA-N 300.767 1.669 30 40 DDEB N/C(Cc1cccc(Br)c1)=N/O[C@H]1CCNC1=O 95971793 MRAVHZYZSLOJBT-JTQLQIEISA-N 312.167 1.169 30 40 DDEB COc1ccnc(N2CC[C@@H](CNc3ccc(C#N)cn3)C2)n1 65474084 QGNZIUSXHCETAT-ZDUSSCGKSA-N 310.361 1.690 30 40 DDEB Cc1cc(F)cc2c(N3CC[C@H](O)[C@H](CO)C3)c(C#N)cnc12 517711061 UPUQBBSELJMVEX-WFASDCNBSA-N 315.348 1.734 30 40 DDEB C#CCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OCC 15973705 LQCYBUWJTJRDEK-LZYBPNLTSA-N 311.794 1.918 30 40 DDEB aggregator CN/N=C(\C)[C@@]1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-] 7813295 ZTUKHKFBPZNZES-BFERYNQYSA-N 308.357 1.920 30 40 DDEB COCCNc1c(C#N)c2c(c3nncn13)CN(C(C)C)CC2 20713786 IRXSWQUSPWZYHI-UHFFFAOYSA-N 314.393 1.426 30 40 DDEB CCCCCCCCS(=O)(=O)c1nc(NC(C)=O)n[nH]1 103764369 RJUQGTFAYNPFAQ-UHFFFAOYSA-N 302.400 1.897 30 40 DDEB O=C(O)C[C@@H]1S/C(=N\n2cnnc2)N(c2ccccc2)C1=O 12960284 XQXSCXSMMYCMII-VQZCRYCJSA-N 317.330 1.021 30 40 DDEB C=CCOC(=O)c1sc(NC(=O)c2csnn2)nc1C 9250916 WDQJUBKNSXGCBG-UHFFFAOYSA-N 310.360 1.898 30 40 DDEB C=C(C)CN1CCC(NC(=O)NCCc2nc(C)no2)CC1 71879857 QIMQWFNIVNWWPQ-UHFFFAOYSA-N 307.398 1.260 30 40 DDEB CCOC(=O)C(C(=O)C(F)(F)F)=C1SC(C(=O)O)S1 62716042 OZQHFEUGRJQOIY-UHFFFAOYSA-N 316.278 1.783 30 40 DDEB CC(C)N(CC#N)S(=O)(=O)c1ccccc1S(C)(=O)=O 95965327 PABLPLDKPCPLNR-UHFFFAOYSA-N 316.404 1.013 30 40 DDEB C=C(C)C[C@H](C)C(=O)NCCN1CCN(c2ncccn2)CC1 185206549 WDSMVNXDHIJLSE-HNNXBMFYSA-N 317.437 1.317 30 40 DDEB C[C@@H]1c2ccccc2CN1/C(O)=N/CCN1CCCS1(=O)=O 329429855 HCWXIDROUZCMNJ-GFCCVEGCSA-N 323.418 1.513 30 40 DDEB CC(=O)N1CCC[C@@H](COS(=O)(=O)c2ccc(C)cc2)C1 83321032 NUIDWGYDNHDJPL-CQSZACIVSA-N 311.403 1.959 30 40 DDEB CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)/N=C1\NCCS1 67139748 KPMSFFPNCPRZHJ-SNVBAGLBSA-N 313.423 1.995 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1cc(C)ccc1F 69350251 DRJLYLIAWOMFLP-UHFFFAOYSA-N 300.355 1.685 30 40 DDEB COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)ccc1O 17969017 BGCHSHHPXIQZRY-ZDUSSCGKSA-N 302.286 1.209 30 40 DDEB Cc1nc(C)c(C)c(N2CCN(c3nccc(C#N)n3)CC2)n1 1888843379 VXHKPMFIZBNLDN-UHFFFAOYSA-N 309.377 1.390 30 40 DDEB C=CCNc1nc(N2CCN(C)CC2)nc2c1C(=O)CCC2 10157646 RFNNHFJVNVSQQK-UHFFFAOYSA-N 301.394 1.345 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(Cl)cc3)[C@@]12C#N 103000729 CPZDYVHLGPNKQY-KWCYVHTRSA-N 316.748 1.775 30 40 DDEB N/C(=N/C[C@H]1CCCO1)NC[C@@H](c1ccco1)N1CCCCC1 58162945 NJZDVKRTMBPIQL-CABCVRRESA-N 320.437 1.890 30 40 DDEB Cn1c(NCCc2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O 48279760 SRBJTUFGIXTTJO-UHFFFAOYSA-N 318.764 1.264 30 40 DDEB CCc1nc(SCC(=O)Nc2ccccc2)[nH]c(=O)c1C#N 8021488 RFFGLVLMFCFTFY-UHFFFAOYSA-N 314.370 1.935 30 40 DDEB CC1=CC(=O)/C(=C\Nc2cccc(Cn3cncn3)c2)C(=O)O1 1547200785 FQUOBYJCQDXEIF-VGOFMYFVSA-N 310.313 1.652 30 40 DDEB CS(=O)(=O)/N=C(\O)c1cnc2c(cnn2C2CCCC2)c1 71850156 SSDJVCWYWGWMSN-UHFFFAOYSA-N 308.363 1.811 30 40 DDEB CC(C)(C)NC(=O)CN1CCN([C@H](C#N)c2ccccc2)CC1 88524313 GHGDBMCSSDLMCH-MRXNPFEDSA-N 314.433 1.784 30 40 DDEB N#CC1(NC(=O)CNC(=O)c2cccc(F)c2)CCCCC1 95947455 LWELMZJHSHDRIH-UHFFFAOYSA-N 303.337 1.898 30 40 DDEB N/C(CN1CCc2ccccc21)=N\OCc1nnc(C2CC2)o1 89130430 KXBUPFFYWPYPAZ-UHFFFAOYSA-N 313.361 1.799 30 40 DDEB Oc1ccccc1/C=N\NC(=S)N/N=C\c1ccccc1O 73053890 IPCADHRTCDSGLW-CQRYCMKKSA-N 314.370 1.930 30 40 DDEB CCc1[nH]c(C(=O)N[C@H](C#N)[C@H]2CCOC2)c(C)c1C(=O)OC 58420131 MNJSFOPDHNEXRQ-CMPLNLGQSA-N 319.361 1.331 30 40 DDEB C=CCNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1 225944870 TUQCADSGIDTKFD-LBPRGKRZSA-N 300.355 1.108 30 40 DDEB CNS(=O)(=O)c1ccc(CNc2ccc(C#N)cn2)s1 58537446 AYKPVPKYDNOEPU-UHFFFAOYSA-N 308.388 1.535 30 40 DDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)NC2CCCCC2)C1 225803820 XEWMWLKAVCYQGL-ZDUSSCGKSA-N 315.377 1.844 30 40 DDEB N#Cc1cc(N2CCO[C@H](C(=O)NC3CC3)C2)nc2ccccc12 1889108780 JTBATWXJHBTXRR-INIZCTEOSA-N 322.368 1.590 30 40 DDEB CCn1cc(C#N)c(=O)n(CCOc2ccccc2F)c1=O 10851164 VVYJMIQOAPWRJX-UHFFFAOYSA-N 303.293 1.120 30 40 DDEB CCc1ccc(C(=O)C2=C3NCCN3C(=O)[C@@H]2CC(=O)O)cc1 62716243 XAVPUZCJCCNXIM-GFCCVEGCSA-N 314.341 1.180 30 40 DDEB C=CCCOCC(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1 58130428 NLPJDRXDTQEUDR-QGZVFWFLSA-N 318.417 1.596 30 40 DDEB COc1ccccc1NC(=O)C[C@@H]1S/C(=N\C2CC2)NC1=O 12995500 GOPFSDKRKIWKAE-LBPRGKRZSA-N 319.386 1.774 30 40 DDEB Cc1nn(CC(=O)Nc2cc(C(C)C)no2)c(=O)c(C#N)c1C 64025999 LCLRJAAYRZBKQA-UHFFFAOYSA-N 315.333 1.482 30 40 DDEB C[C@@H](CC#N)NC(=O)c1cccc(N2CCCS2(=O)=O)c1 64318343 USVHIOBSBHPJBE-NSHDSACASA-N 307.375 1.258 30 40 DDEB N#Cc1ccc(CN2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)cc1 17843409 XJLJHRNGKUIHNG-UHFFFAOYSA-N 322.368 1.205 30 40 DDEB C[C@@H](CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 66815945 TWNCDPHRCGMZLL-LBPRGKRZSA-N 312.373 1.196 30 40 DDEB O=S(=O)(/N=C(\O)c1cccc2c1OCCO2)N1CCCC1 67799859 KSIAHHQETHLBAI-UHFFFAOYSA-N 312.347 1.103 30 40 DDEB N#CCC[C@@H](C#N)CN1CCCN(C(=O)c2ccccn2)CC1 71825126 UXAGSBHNNQSXMO-HNNXBMFYSA-N 311.389 1.673 30 40 DDEB CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NCc2cccnc2)C1 97049671 NAOKORUFNUJYAB-UONOGXRCSA-N 302.378 1.930 30 40 DDEB CNC(=S)N/N=C\c1ccc(Br)c([N+](=O)[O-])c1 38349651 ZTTANYIROVPQHM-XGICHPGQSA-N 317.168 1.785 30 40 DDEB CCN(CC#N)S(=O)(=O)c1cc(NC(C)=O)ccc1OC 48264927 LJXPHBUHIXXVOP-UHFFFAOYSA-N 311.363 1.188 30 40 DDEB N#Cc1ccnc(OCC2CCN(C[C@H]3COCCO3)CC2)c1 1849909152 DFYPHQVOFYEUMP-INIZCTEOSA-N 317.389 1.459 30 40 DDEB C=CCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)Cc1ccc(F)cn1 1565544542 KNPXZJZICOMDEW-KGLIPLIRSA-N 303.337 1.151 30 40 DDEB Cc1n[nH]c(SCC(=O)Nc2ccccc2C#N)nc1=O 69328 WIMFDDONEYFNJM-UHFFFAOYSA-N 301.331 1.076 30 40 DDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)c(OC)c1 5831735 KGJAGDKTLRNIFP-CQSZACIVSA-N 321.329 1.332 30 40 DDEB CC1=C[C@@]2(C)[C@@H]([C@@H]3C(C)=C[C@@]2(C)C(=O)[C@@]3(C)O)[C@](C)(O)C1=O 4720708 WBZCZIHIHOEFJK-JYKFYBHNSA-N 304.386 1.805 30 40 DDEB CC[C@@](C)(CNc1nnc(C)c(C)c1C#N)N1CCOCC1 29620078 KNNYBWAVVSWTJQ-INIZCTEOSA-N 303.410 1.878 30 40 DDEB CCOc1ccccc1N/N=C1\C(=O)N(C(N)=S)N=C1C 100008677 JYBOEBUKHACPRA-WJDWOHSUSA-N 305.363 1.315 30 40 DDEB CCN(CCC#N)c1ccc(CNCCNC(C)=O)c(C)c1 8428718 GAGYHSDQHFXHJE-UHFFFAOYSA-N 302.422 1.961 30 40 DDEB C[C@H](C#N)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1 5689180 NSZBWIPUVHAVQO-SNVBAGLBSA-N 313.404 1.107 30 40 DDEB Cc1n[nH]c([C@H]2CN(c3ccc([N+](=O)[O-])c(C#N)c3)CCO2)n1 97145036 UDQXVPCCKSZMQF-CYBMUJFWSA-N 314.305 1.471 30 40 DDEB N#Cc1c2c(c(N)[nH]c1=O)[C@H](c1ccccc1)[C@H](C#N)C(N)=N2 78549995 JFHBAXVSCCONDE-GXSJLCMTSA-N 304.313 1.103 30 40 DDEB N#Cc1ccc(S(=O)(=O)N[C@@H]2CCO[C@]3(CCOC3)C2)cc1 95457694 FTHKVBKSWKCOLL-UKRRQHHQSA-N 322.386 1.175 30 40 DDEB COC(=O)C(C)(C)n1ncc(B2OC(C)(C)C(C)(C)O2)c1F 575441053 QJMIZYHBCOMYED-UHFFFAOYSA-N 312.150 1.230 30 40 DDEB N#Cc1cc2c(nc1N1CCN(c3ccncn3)CC1)CCCC2 1155124927 ORISGFVTYVIZTA-UHFFFAOYSA-N 320.400 1.949 30 40 DDEB CCOC(=O)[C@@H]1CCCN(CC(=O)N[C@@](C)(C#N)C2CC2)C1 7016402 BCVFPBMITPESDL-WBMJQRKESA-N 307.394 1.070 30 40 DDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C(C)C)C2CC2)CC1 91539077 VGSNDGPKRFIOHK-MRXNPFEDSA-N 306.454 1.552 30 40 DDEB N#Cc1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100339697 OAMIMFSANFVIFG-LETZMTNDSA-N 317.348 1.945 30 40 DDEB CC(C)CNC(=O)N1CCC[C@H](CC(=O)NC(C)(C)C#N)C1 76020845 DNBONCIFJIAUKY-CYBMUJFWSA-N 308.426 1.872 30 40 DDEB CN/C(N)=N/CCCCN1CCN(c2cccc(C)c2)CC1 72280342 DOXDSCWMBKUAMH-UHFFFAOYSA-N 303.454 1.431 30 40 DDEB CCCN(CC#N)C(=O)CNC(=O)c1c(F)cccc1Cl 97095765 VOVZRPKTEQEYAS-UHFFFAOYSA-N 311.744 1.971 30 40 DDEB CC(=O)c1cccc(NC(=O)Cn2ccc(C)c(C#N)c2=O)c1 97114948 YVKAFHKARQQHSQ-UHFFFAOYSA-N 309.325 1.870 30 40 DDEB CCN1C(=O)CS[C@@H]1c1cn(Cc2ccccc2C#N)nn1 216753815 FTMIKAXEXPISPF-OAHLLOKOSA-N 313.386 1.792 30 40 DDEB CN([C@@]1(C#N)CCOC1)S(=O)(=O)c1c(F)cccc1Cl 153647841 SDJIUYVBXFNPLA-GFCCVEGCSA-N 318.757 1.782 30 40 DDEB Cc1cnc(C(=O)N2CCC[C@H](Oc3cc(C#N)ccn3)C2)cn1 575606427 OSERZDQPCSAAPL-AWEZNQCLSA-N 323.356 1.735 30 40 DDEB O=C1C=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21 1691351 WJGBYJATUSRBNU-UHFFFAOYSA-N 313.334 1.928 30 40 DDEB COc1cc2c(cc1OC)/C(=C/C(=O)C1=COCCO1)NCC2 100781297 HVZMZBSBRZXKRX-LCYFTJDESA-N 317.341 1.648 30 40 DDEB biogenic C=CCn1cnnc1SCCNS(=O)(=O)c1ccccc1 52890228 KNNXJZUBIHMPCM-UHFFFAOYSA-N 324.431 1.535 30 40 DDEB N#Cc1c(CCCNc2nccc(C(F)(F)F)n2)n[nH]c1N 24054406 IVNDZOPCAJSSTA-UHFFFAOYSA-N 311.271 1.717 30 40 DDEB CCc1c(C)nc(/N=C(\N)Nc2ccccc2OC)[nH]c1=O 13658850 NXEIRCZJWZIMMR-UHFFFAOYSA-N 301.350 1.708 30 40 DDEB N#Cc1ncn(CC(=O)N[C@@H](c2ccccc2)c2nccs2)n1 65547589 MCEAVBASBHXFBF-AWEZNQCLSA-N 324.369 1.512 30 40 DDEB CCOC(=O)C(=O)[C@@H](C#N)c1nnc(-c2ccccc2)s1 6784748 QQSZNEJLMWMGCV-SNVBAGLBSA-N 301.327 1.944 30 40 DDEB NC(=O)c1ccccc1OCC#CCNC(=O)[C@H]1CC=CCC1 90743887 KXPIWWKWKMMFNN-AWEZNQCLSA-N 312.369 1.640 30 40 DDEB C[C@@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@H]1N1CCOCC1 76054589 VEMSITWWHXAAHH-HUUCEWRRSA-N 305.422 1.640 30 40 DDEB C=CCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 8476118 FEHHQUACPNWTMK-UHFFFAOYSA-N 324.402 1.396 30 40 DDEB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N 13676558 OYGWLRRBJCSNDB-ZDUSSCGKSA-N 303.362 1.762 30 40 DDEB C[C@@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1N)C1CC1 5118360 TZBDWMAAERMQLX-HNNXBMFYSA-N 321.764 1.887 30 40 DDEB C[C@H]1CN(CCOc2ccccc2C#N)CCN1C[C@@H](C)O 71864590 NQLMLVXRYWVBOH-LSDHHAIUSA-N 303.406 1.324 30 40 DDEB N#Cc1cccc(OCCNC[C@@H]2CCCN2c2cccnn2)c1 75128942 CDGSZBYQMNEBER-INIZCTEOSA-N 323.400 1.986 30 40 DDEB CO[C@@H](C)/C(N)=N/O[C@H](C)C(=O)NCc1ccccc1Cl 75092369 CPZLPOHUVPEXDQ-VHSXEESVSA-N 313.785 1.668 30 40 DDEB N#Cc1ccc(CN2CC[C@H](NCc3cncnc3)C2=O)cc1 192241610 UZPNSYUQZZSYRW-INIZCTEOSA-N 307.357 1.239 30 40 DDEB N#Cc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(F)c1 14258342 HRWNTXPALGYZEK-UHFFFAOYSA-N 319.317 1.597 30 40 DDEB N#CC1(NC(=O)CN2C(=O)c3ccccc3C2=O)CCCCC1 4957692 IDZSYNBHVFCVIU-UHFFFAOYSA-N 311.341 1.625 30 40 DDEB CSc1ncc(C#N)c(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)n1 1889061981 PZAMTMJGOOKXIZ-RYUDHWBXSA-N 315.446 1.991 30 40 DDEB COc1ccc(CC(=O)Nc2nc(C)ncc2C#N)c(OC)c1 40139026 RDDQHVRVGOSKKV-UHFFFAOYSA-N 312.329 1.855 30 40 DDEB N#Cc1ccccc1NC(=O)CSc1nc(N)cc(N)n1 2768911 XAQJTALJJLJSGX-UHFFFAOYSA-N 300.347 1.243 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccc(F)cc3)[C@]12C#N 102978720 IQIFVAFWCNUUBH-UBHSHLNASA-N 300.293 1.260 30 40 DDEB C[C@H](Sc1nc(N)cc(N)n1)C(=O)Nc1sccc1C#N 12538082 UBORPFWKVVHGQE-LURJTMIESA-N 320.403 1.693 30 40 DDEB Cc1ccc(/C=N/NC(=S)NCCCN2CCOCC2)o1 25139935 VNUKATLUOAPYNO-LFIBNONCSA-N 310.423 1.108 30 40 DDEB CCCc1cc(=O)[nH]c(N/N=C/c2ccc(C(=O)O)cc2)n1 3947094 QRJRHHJPRGGCRS-CXUHLZMHSA-N 300.318 1.867 30 40 DDEB COc1ccc(CN2C[C@@H](C(=O)N(C)CCC#N)CC2=O)cc1 69810735 NXAVPUYQTCMRSR-AWEZNQCLSA-N 315.373 1.416 30 40 DDEB N#Cc1ccc(OCC(=O)Nc2sccc2C(N)=O)cc1 5752500 TXEZQOAQEPNACK-UHFFFAOYSA-N 301.327 1.736 30 40 DDEB CCc1cccc2c(N3CCN(CCO)CC3)c(C#N)cnc12 69902486 MUCAFRWDGSWHSV-UHFFFAOYSA-N 310.401 1.783 30 40 DDEB Cc1noc(N)c1C(=O)OCC(=O)Nc1ccccc1C#N 7249671 VVGZRADFYADKJO-UHFFFAOYSA-N 300.274 1.232 30 40 DDEB N#CCn1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c2ccccc21 408590850 IKSFXRMZTKTTGL-KPKJPENVSA-N 324.296 1.142 30 40 DDEB C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1 408913157 SUPDLJCMVKJHSG-FMIVXFBMSA-N 302.355 1.508 30 40 DDEB COc1cc([C@H]2NC(=NC#N)NC(C)=C2C(C)=O)ccc1O 408730515 HDGXTZNMAITGLJ-CQSZACIVSA-N 300.318 1.335 30 40 DDEB N#CCN1CCN(C(=O)c2ccnc(OCC(F)F)c2)CC1 95442968 RUFAXWDTLZTQJM-UHFFFAOYSA-N 310.304 1.007 30 40 DDEB N=C(N/N=C\c1cc([N+](=O)[O-])c(Cl)cc1Cl)N[N+](=O)[O-] 408718112 KHAQLNKYJNCHPW-BASWHVEKSA-N 321.080 1.541 30 40 DDEB C=CCN1CC2=C(C1=O)[C@@H](c1cccc(F)c1)NC(=O)N2C 35590359 FETFTLUJURXGQD-CQSZACIVSA-N 301.321 1.804 30 40 DDEB CCOC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1 218069324 UAZWAIFURXDRDQ-KKUMJFAQSA-N 309.387 1.752 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)CN1CCc2ccc([N+](=O)[O-])cc21 97374262 MCDUMUCSUORNDG-LBPRGKRZSA-N 316.361 1.965 30 40 DDEB CNS(=O)(=O)C[C@@H]1CCCN1c1ccc(Cl)cc1C#N 96455857 FNXHDAGWEWHXGT-LBPRGKRZSA-N 313.810 1.730 30 40 DDEB C#CCn1ccc(CN(CC)S(=O)(=O)c2cccc(F)c2)n1 278794478 QVMQETVXAZRHQQ-UHFFFAOYSA-N 321.377 1.866 30 40 DDEB Cn1cc(/C=C2/CCc3cc(O)ccc3C2=O)c(=O)n(C)c1=O 96032908 MXFWTQZTBOEAJT-XFFZJAGNSA-N 312.325 1.002 30 40 DDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@H]1c1ccc([N+](=O)[O-])cc1 101152628 IHYMCHZCDWADPY-CNELAYHGSA-N 320.301 1.526 30 40 DDEB C[C@H]1C[C@@H]1C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 47460533 MGGGPQOHOMESHM-JQWIXIFHSA-N 300.362 1.728 30 40 DDEB N/C(=N\OCC(=O)N1CCC(c2ccccc2)=N1)c1ccccc1 22314888 CRFGVICZDISBNT-UHFFFAOYSA-N 322.368 1.960 30 40 DDEB N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCOC2)cc1Cl 44937392 FVBBDSXTRFDREA-VIFPVBQESA-N 300.767 1.526 30 40 DDEB Cc1cnn(C[C@@H](C)NCC(=O)Nc2sccc2C#N)c1 69585658 WOVNAIUNZPFCHF-LLVKDONJSA-N 303.391 1.742 30 40 DDEB C=CCN1C(=O)/C(=C\c2nc3ccccc3[nH]2)C(=O)N=C1S 6780774 YVUWTSKAWXAHQA-HJWRWDBZSA-N 312.354 1.787 30 40 DDEB Cc1nn(CC(=O)N2c3ccccc3C[C@H]2C)c(=O)c(C#N)c1C 7441692 VGRPGLLZGWTXKM-LLVKDONJSA-N 322.368 1.710 30 40 DDEB N#CCc1ccc(OCC(=O)N2CCN3CCCC[C@H]3C2)cc1 71839691 NUCAJDOQNFWCSA-INIZCTEOSA-N 313.401 1.828 30 40 DDEB N#Cc1cccc(CNS(=O)(=O)c2cc(Cl)cnc2N)c1 89774448 JZDLCOPFCBBGLU-UHFFFAOYSA-N 322.777 1.667 30 40 DDEB CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC3CC3)o2)o1 71287005 MUDQBQWMHHISPS-UHFFFAOYSA-N 322.346 1.631 30 40 DDEB CCOC(=O)/C(=C\c1ccccc1)C(=O)CCN1CCOCC1 31816683 QDCBAAMRZGQZTF-PEZBUJJGSA-N 317.385 1.925 30 40 DDEB CCOC(=O)c1cc(-c2cccc(OC)c2)nn(CC#N)c1=O 225964957 VLUMLUWNDBNDMD-UHFFFAOYSA-N 313.313 1.619 30 40 DDEB N#Cc1ccc(CN2CCN(C(=O)C3CC=CC3)CC2=O)cc1 96426599 GGAKEXPODBXDQG-UHFFFAOYSA-N 309.369 1.695 30 40 DDEB N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)c2ccccn2)CC1 252568985 VSPWVBFWIYUQQR-JOCQHMNTSA-N 323.356 1.863 30 40 DDEB CCn1cc(CN2CCCN(c3ccnc(C#N)c3)CC2)cn1 287385362 OUCLZLONCSWQTA-UHFFFAOYSA-N 310.405 1.882 30 40 DDEB N#Cc1cccc(C(=O)N2CC[C@H](N3C(=O)CSC3=O)C2)c1 238957776 YDEPYEZMXZPLJR-LBPRGKRZSA-N 315.354 1.468 30 40 DDEB N#Cc1c2c(c(N)[nH]c1=O)[C@@H](c1ccccc1)[C@H](C#N)C(N)=N2 78549988 JFHBAXVSCCONDE-ONGXEEELSA-N 304.313 1.103 30 40 DDEB C=CCNC(=O)CN(CC)S(=O)(=O)c1ccc(OC)cc1 6636596 GJEYBXQUQXRLOT-UHFFFAOYSA-N 312.391 1.008 30 40 DDEB C#CCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2)c1=O 1401490 LCEJCGXGBVTNLH-UHFFFAOYSA-N 301.367 1.931 30 40 DDEB C#CCN(CC#CC)C(=O)COc1nn(C)c2nc(C)cc(C)c12 75147819 UOKJSPMKOGTMQQ-UHFFFAOYSA-N 324.384 1.449 30 40 DDEB COc1cc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1O 13125360 XXOMQXXNTJEKPJ-CQSZACIVSA-N 300.318 1.870 30 40 DDEB biogenic C[C@@H]1C[C@H](N(C)CC(=O)N(CCC#N)CCC#N)CCN1C 76040362 QZENHWNAURTVAA-HUUCEWRRSA-N 305.426 1.057 30 40 DDEB C#CCNC(=O)N(C)C1CCN(c2cc(C)nc(C)n2)CC1 78602732 SPGDRNFEVBZVKW-UHFFFAOYSA-N 301.394 1.337 30 40 DDEB C=CCc1ccccc1OC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 78442046 SGBBMKLGQDHNTR-CQSZACIVSA-N 323.414 1.992 30 40 DDEB N#Cc1ccc(N2C[C@@H]3OCCN(C[C@@H]4CCCO4)[C@@H]3C2)cc1 96081718 BGLNWXMKRUKQJK-KSZLIROESA-N 313.401 1.627 30 40 DDEB Cc1ccn2c(=O)cc(CS(=O)(=O)CCCCC#N)nc2c1 58439399 CBNNGKVSVUZPJL-UHFFFAOYSA-N 319.386 1.612 30 40 DDEB Cc1c(B2OC(C)(C)C(C)(C)O2)ccc2c1cnn2CCO 221507419 XCCYNTYXBFWRSK-UHFFFAOYSA-N 302.183 1.636 30 40 DDEB CN(C(=O)C1CC(F)(F)C1)C1CN(c2nccnc2C#N)C1 1776009456 MYGUUHSVJMLPCY-UHFFFAOYSA-N 307.304 1.041 30 40 DDEB Cc1c([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc(C#N)n1C 5206431 XBGIHZHRDXXRNJ-OAHLLOKOSA-N 308.345 1.819 30 40 DDEB CC(=O)C1=C(C)N/C(=N/[N+](=O)[O-])N[C@H]1c1ccc2c(c1)OCO2 6654878 ZOWYRVHWNFMJCR-ZDUSSCGKSA-N 318.289 1.060 30 40 DDEB CCOCCC/N=C(/NCCCOC)NCC[C@@H](C)OC 75127792 KZEPPVGOZCRJPG-CQSZACIVSA-N 303.447 1.410 30 40 DDEB C[C@H](O)CN(CC(=O)NC1(C#N)CCCC1)c1ccccc1 58331730 IJILVAKQQSQPGO-AWEZNQCLSA-N 301.390 1.826 30 40 DDEB COc1ccc(Br)cc1/C=N/Nc1nncn1N 5350675 NOFJXRPIQIBXCM-WLRTZDKTSA-N 311.143 1.209 30 40 DDEB C=CCNC(=O)[C@@H](C)Sc1nnnn1-c1cccc(F)c1 18593397 STOJZVSMXOHYHB-SECBINFHSA-N 307.354 1.584 30 40 DDEB C=C(C)CN1CCC(NC(=O)N[C@H]2CCN3CCCC[C@H]23)CC1 71879896 FUNAHENVBKLILD-DLBZAZTESA-N 320.481 1.953 30 40 DDEB Cc1cc(C)n(C[C@H](C)C/N=C(/N)NCCc2ccccn2)n1 72272512 JBXFZRGUIRQRCK-CYBMUJFWSA-N 314.437 1.678 30 40 DDEB CN1CCN(c2ccncc2C#N)C[C@H]1c1nc(C2CC2)no1 551745661 ZASUTVDEQGUQHS-AWEZNQCLSA-N 310.361 1.707 30 40 DDEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1O 409355229 CBIXPSQDTVEYLM-UHFFFAOYSA-N 311.297 1.699 30 40 DDEB Cn1nc(C#N)c(I)c1C(F)(F)F 72339373 OQIJUMGETUNZPP-UHFFFAOYSA-N 301.009 1.915 30 40 DDEB CN1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O 5659775 LLNPSEYXFKMOKA-RXCRORICSA-N 317.344 1.862 30 40 DDEB CCOC(=O)[C@H](C#N)[C@](C#N)(C(=O)OCC)[C@@H]1CCCCC1=O 4481728 KQCUCXKRRZHPAB-BFQNTYOBSA-N 320.345 1.522 30 40 DDEB N#Cc1cccnc1N1CC(Cn2nc(C3CC3)ccc2=O)C1 585602846 BACWTQAYWVKTBV-UHFFFAOYSA-N 307.357 1.524 30 40 DDEB COc1cc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccco2)ccc1O 808110 PXFIZQLMDJLYNI-ZDUSSCGKSA-N 315.281 1.860 30 40 DDEB C[C@H](C#N)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 23642081 AYOGYCTUCDIIKH-CYBMUJFWSA-N 319.430 1.394 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccc(F)cc3)[C@@]12C#N 102978723 IQIFVAFWCNUUBH-FPMFFAJLSA-N 300.293 1.260 30 40 DDEB Cn1c(N2CCC[C@H]2C2CCCC2)c(C#N)c(=O)n(C)c1=O 54838585 DQJDPQWTRNIXDX-ZDUSSCGKSA-N 302.378 1.115 30 40 DDEB CN(CCCN/C(N)=N/C[C@@H]1CCCO1)Cc1ccccc1 58157802 UVHVKIWAOOWMCZ-INIZCTEOSA-N 304.438 1.592 30 40 DDEB Oc1cccc(C=NNc2ncc(F)c(N3CCOCC3)n2)c1 408730607 RUYABFBWWIEIEX-UHFFFAOYSA-N 317.324 1.604 30 40 DDEB Cc1cc(NC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)n(C)n1 66240872 VSMBPTIWOYCYBY-UHFFFAOYSA-N 321.344 1.620 30 40 DDEB C=CCNC(=O)NC(=O)CSc1nc2ccc(C)cc2[nH]1 5927746 LFOQUSZFCWWIGZ-UHFFFAOYSA-N 304.375 1.975 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C#N)C(=O)O 218080389 MQSJZEFYMXXJQY-YRGRVCCFSA-N 309.343 1.190 30 40 DDEB CC(C)c1nnc2n1C[C@@H](NC(=O)C1(C#N)CCCC1)CC2 97198596 GPMJWOZBSYUQSI-LBPRGKRZSA-N 301.394 1.916 30 40 DDEB C=CCC[C@H](O)CN1CCN(Cc2ccc(C#N)cc2)C(=O)C1 96473665 SXFBNYBYBDRPIQ-KRWDZBQOSA-N 313.401 1.530 30 40 DDEB N#Cc1ccc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 245226839 OAMIMFSANFVIFG-NQLMQOPMSA-N 317.348 1.945 30 40 DDEB COc1ccc(/C=C2\CN(CCCC(=O)O)C(=O)C2=O)cc1 1725290 OINKBONQZUNQFI-FMIVXFBMSA-N 303.314 1.355 30 40 DDEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)CC3(O)CCC3)[C@@H]2C1 1565554591 VKMSBGMEFYKUQK-ZNMIVQPWSA-N 309.406 1.500 30 40 DDEB Cc1ccc(-c2nnn(CC(=O)N[C@](C)(C#N)C(C)C)n2)cc1 11204815 CPAQUSPILXTIAG-MRXNPFEDSA-N 312.377 1.703 30 40 DDEB C=CCN(Cc1cccs1)Cc1cc(=O)n(C)c(=O)n1C 54116976 DGIPOQANBGJWMU-UHFFFAOYSA-N 305.403 1.334 30 40 DDEB CNc1nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)ncc1F 23382730 BWLYQRZSFBIOQQ-FZSIALSZSA-N 306.257 1.717 30 40 DDEB O=S(=O)(/N=C(\O)[C@H]1COCCO1)c1ccc(Cl)cc1F 49135755 SNQITPICCBXMKZ-SECBINFHSA-N 323.729 1.540 30 40 DDEB CC1(C)CC(=O)C2=C(C1)Nc1nc(N)nn1[C@@H]2c1ccncc1 18200596 YSZVRTHXNYZINB-CYBMUJFWSA-N 310.361 1.913 30 40 DDEB C[C@@H]1C[C@@H](C)CN(C[C@@H](C)NS(=O)(=O)CCCC#N)C1 96470359 OJIPSSBNVRHKET-MGPQQGTHSA-N 301.456 1.576 30 40 DDEB C=C(C)CN(CC)C(=O)[C@@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 72621321 CXQWTNUJHXFXJV-MCIONIFRSA-N 306.406 1.975 30 40 DDEB COCCN/C(=N/C[C@@H]1CCCO1)NCc1ccccc1O 95405062 UKPLIVQVMPKADV-AWEZNQCLSA-N 307.394 1.253 30 40 DDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1cccc(Cl)c1 55220698 PISFUCYYRBHJCB-IACUBPJLSA-N 314.732 1.529 30 40 DDEB Cc1nc(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)cs1 225798199 VRWGJMVHLIPOLU-JTQLQIEISA-N 315.358 1.407 30 40 DDEB Cc1nnc(N(C)CCCc2n[nH]c(N)c2C#N)c(C#N)c1C 43533444 ZUXVQNJPTRCRLI-UHFFFAOYSA-N 310.365 1.211 30 40 DDEB N#CC1(NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)CCC1 63476853 NRYYHQVHQAFIKY-UHFFFAOYSA-N 311.301 1.957 30 40 DDEB CC(=O)O[C@@]1(C#N)C[C@@H]2O[C@H]1[C@@H]1[C@@H]2N=NN1C(=O)OC(C)(C)C 5712084 PVBCASQFYFFREH-MZODFIPJSA-N 322.321 1.338 30 40 DDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)cc1)[C@@H]1C=C[C@@H]2C12CC2 100060326 UYOIMTPNXQSFGD-ACLZLYKJSA-N 308.337 1.923 30 40 DDEB COc1cc(/C=N/N2CCN(C)CC2)cc(OC)c1OC(C)=O 20835529 VXZDVPWXAUFHFY-GZTJUZNOSA-N 321.377 1.210 30 40 DDEB C[C@H]1C[C@H](C)/C(=N/N(C)C)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 104334252 GROLGEKMXLXQLA-BTTWQORNSA-N 323.437 1.390 30 40 DDEB C#CCNS(=O)(=O)c1cccc(C(=O)NC(C)(C)CC)c1 32904830 RZVJRKYLXZEFGJ-UHFFFAOYSA-N 308.403 1.517 30 40 DDEB C[C@@H](C#N)On1c(S[C@H](C)C#N)nc2ccccc2c1=O 529564 AEMHDWSJCHFJSF-VHSXEESVSA-N 300.343 1.741 30 40 DDEB COc1ccccc1OC/C(O)=N/S(=O)(=O)c1cccnc1 42323808 FIQDXLQHXDPPHH-UHFFFAOYSA-N 322.342 1.814 30 40 DDEB CC/N=C(/NC[C@@H]1CN(C)CCN1C)N1C[C@H]2CC=CC[C@@H]2C1 108355467 YKPDKOQUGLYCHA-BRWVUGGUSA-N 319.497 1.096 30 40 DDEB CCCn1cc(NS(=O)(=O)c2ccccc2C#N)ccc1=O 58366969 NOIZBUWTYYAOPO-UHFFFAOYSA-N 317.370 1.931 30 40 DDEB C=CCn1c(CCN2CCCCC2)nnc1SCC(N)=O 8251206 UZWBTYVRXSKMJO-UHFFFAOYSA-N 309.439 1.070 30 40 DDEB C#CCn1cc(CN(C)Cc2ccc([N+](=O)[O-])c(O)c2)cn1 92039368 OLLDWMSLWPGSPY-UHFFFAOYSA-N 300.318 1.762 30 40 DDEB C=C(C)CN(CC)C(=O)CN1CCC[C@H]1[C@@H]1CCCN1C(C)=O 69738110 PRIFQNVNHBYBSV-IRXDYDNUSA-N 321.465 1.886 30 40 DDEB C#CCOc1ccc(C(=O)NCC2CCN(CC#N)CC2)cc1 96449628 DQUNQFQCVCUGIR-UHFFFAOYSA-N 311.385 1.664 30 40 DDEB N#C[C@H]1COCCN1S(=O)(=O)Cc1ccc(F)cc1F 95466255 KHPCTPRRZXAHPD-NSHDSACASA-N 302.302 1.019 30 40 DDEB C[C@@H](OC[C@@H](O)Cn1cnc(C#N)n1)c1ccc(Cl)cc1 95974815 YXDYLJISTKGINP-MFKMUULPSA-N 306.753 1.942 30 40 DDEB CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C#N)C(=O)O)cc1 218386899 CXLBQDBPTAMHHR-GUTXKFCHSA-N 307.371 1.744 30 40 DDEB COC(=O)c1ncn(Cc2ccc(C#N)cc2Br)n1 97232475 OFJCZUPGVZWRED-UHFFFAOYSA-N 321.134 1.747 30 40 DDEB NC1=N/C(=N/c2cccc(S(N)(=O)=O)c2)c2ccccc21 13133025 VRAJSLJLQFFFQI-UHFFFAOYSA-N 300.343 1.131 30 40 DDEB COc1ccc(-c2c(C#N)c(N)nc3nc(O)[nH]c(=O)c23)cc1 14001437 MZKUELDXDCFUPJ-UHFFFAOYSA-N 309.285 1.153 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2 16675658 QGOQLNLJMZZGDZ-AVJVNPPOSA-N 324.336 1.946 30 40 DDEB N#Cc1ccc(N2CCC[C@H](C(=O)N3CCSCC3)C2)nc1 1889096208 FXWVTXDTTJDSAR-AWEZNQCLSA-N 316.430 1.745 30 40 DDEB Cc1cc(N(C)C)nc(N2CCN(c3cccnc3C#N)CC2)n1 1889108801 RRJAHWNCTKUJIN-UHFFFAOYSA-N 323.404 1.444 30 40 DDEB CC[C@H]1CN(C(=O)CCc2c(C)nn(CCC#N)c2C)CCO1 30850254 NBAIBLZJCGENRS-HNNXBMFYSA-N 318.421 1.984 30 40 DDEB C=CCCC(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1 4618619 COCXCYQBLRUXBS-UHFFFAOYSA-N 318.373 1.829 30 40 DDEB CCN(CCC#N)C(=O)CN1CCN(c2nc(C)cs2)CC1 52663008 FUYKOFXYAOZYOW-UHFFFAOYSA-N 321.450 1.336 30 40 DDEB CCN(Cc1ccc(C#N)cc1F)C(=O)Cn1ccccc1=O 47024938 FHUQKIIPTVNZAE-UHFFFAOYSA-N 313.332 1.908 30 40 DDEB C#CCNC(=O)N[C@H]1CCN(Cc2cnc(C)s2)C[C@@H]1C 108084901 SBTYNMPAIXVGOK-FZMZJTMJSA-N 306.435 1.594 30 40 DDEB N#Cc1ccccc1OCC(=O)NCc1ccc2c(c1)OCO2 3598082 YKRNAMXRRSPEAR-UHFFFAOYSA-N 310.309 1.982 30 40 DDEB C#CCCOc1ccc(CN2C[C@@H](C(N)=O)O[C@H](C)C2)cc1 92007262 UBIFYELARMPSNS-CJNGLKHVSA-N 302.374 1.163 30 40 DDEB CN1C(=O)C(=Cc2ccccc2OCC#N)C(=O)N(C)C1=S 4723874 JMINJNFWUHYMHU-UHFFFAOYSA-N 315.354 1.188 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)CN[C@H](CCO)C1CCCCC1 95466620 CEJJUNSLIYVFGE-GDBMZVCRSA-N 309.454 1.915 30 40 DDEB N#C[C@@H](NC(=O)CCNC(N)=O)c1ccc(Cl)c(Cl)c1 95461545 FMHDXJZQIJDGMT-SNVBAGLBSA-N 315.160 1.733 30 40 DDEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(CC)cc2)[C@@H]1S(C)(=O)=O 218334949 USVLZAOTLRBFIX-YCPHGPKFSA-N 321.398 1.832 30 40 DDEB Cc1cc(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)c(C)o1 225799860 PVLYPSOGWVLHCU-GFCCVEGCSA-N 312.329 1.852 30 40 DDEB C=CCNC(=O)c1ccc(NCCN(C)CC(F)(F)F)nc1 95395974 ZYCDSGMPDPOQHD-UHFFFAOYSA-N 316.327 1.903 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(C)cc2)[C@H]1S(C)(=O)=O 242687501 UJZAIRTZVLTVSJ-GZBFAFLISA-N 307.371 1.579 30 40 DDEB Cc1cc(C)n(-c2ccc(CN=C(N(C)C)N(C)C)cn2)n1 252488213 INPCKXMMKGWIBA-UHFFFAOYSA-N 300.410 1.863 30 40 DDEB COc1cc(/C=N/O)cc(Br)c1OCC(N)=O 6180851 CPAYBJHAXZYQRR-YIXHJXPBSA-N 303.112 1.130 30 40 DDEB COc1ccccc1NC(=O)/C(=C\N1CCNC1=S)C(C)=O 5601691 ZPGOLJGZNKRHLX-LUAWRHEFSA-N 319.386 1.297 30 40 DDEB N#CCCN(C(=O)Cn1cnc([N+](=O)[O-])c1)c1ccc(F)cc1 31804564 WKXGNDYYUAHWHD-UHFFFAOYSA-N 317.280 1.877 30 40 DDEB N#Cc1cccc(OCC(=O)NC(=O)NCc2ccccc2)c1 3328649 JYMHRSRDEIRBET-UHFFFAOYSA-N 309.325 1.963 30 40 DDEB Cc1nnc2n1CCN(C(=O)[C@H](C)Oc1ccccc1C#N)C2 69453153 SMWSQVSWKQWWNX-NSHDSACASA-N 311.345 1.268 30 40 DDEB N#Cc1cccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c1 6588874 NNTPDQNUVFDPCD-UHFFFAOYSA-N 301.327 1.458 30 40 DDEB N#Cc1cccnc1NC[C@@]1(N2CCOCC2)CCSC1 71844453 ZGUWOIPBTCINJL-HNNXBMFYSA-N 304.419 1.573 30 40 DDEB COc1ccc(CCN(CCC#N)CCN2CCOCC2)cc1 96971692 LTLGRXLZJQMWBD-UHFFFAOYSA-N 317.433 1.786 30 40 DDEB Cc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccncc3)C2=O)c1 408527345 MWECGVKXXVEKNM-AWEZNQCLSA-N 322.324 1.992 30 40 DDEB C=CCN1CCOC[C@]2(C1)CN(Cc1ccc(C)o1)CCO2 96049790 JMQKBPZZVKMKTQ-KRWDZBQOSA-N 306.406 1.677 30 40 DDEB COC(=O)Nc1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1C 1425327 UHNXXLDZSCCVIU-UHFFFAOYSA-N 314.301 1.600 30 40 DDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(F)c1 286132 IQBCPWHPIKNAQC-CYBMUJFWSA-N 307.277 1.283 30 40 DDEB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CCC#N 26719693 BVJJCURPEQGUCO-QGZVFWFLSA-N 323.400 1.876 30 40 DDEB CCOC(=O)C1=C(C)NC(=NC#N)N[C@H]1c1ccc([N+](=O)[O-])o1 408730833 JBJIZMSEDQZNDQ-NSHDSACASA-N 319.277 1.096 30 40 DDEB Cc1nc(C)n([C@H]2CCCN(C(=O)c3ccc(C#N)c(C)n3)C2)n1 72235406 BLECRSJNRLUCKS-HNNXBMFYSA-N 324.388 1.947 30 40 DDEB Cc1cn2nc(N[C@H]3CCN(c4ccc(C#N)cn4)C3)ccc2n1 569379816 RXITZJXZNJSMMM-AWEZNQCLSA-N 319.372 1.995 30 40 DDEB CC[C@@H](CN/C(=N/C)NCc1noc(C)n1)Oc1ccccc1 88828677 NMSZUEIAFLQGTO-ZDUSSCGKSA-N 317.393 1.901 30 40 DDEB C[C@](C#N)(NC(=O)CNc1cccc2c1OCCO2)C1CC1 55894012 MJNVFTPYYHKFJB-MRXNPFEDSA-N 301.346 1.678 30 40 DDEB C[C@@H](Cn1cccn1)/N=C(\O)N1CCN(Cc2ccco2)CC1 44969757 BTHBFQIGIPMPQP-AWEZNQCLSA-N 317.393 1.596 30 40 DDEB CCC(CC)NC(=O)COC(=O)COc1ccc(C#N)cc1 3319352 INCZASJPEFLBNM-UHFFFAOYSA-N 304.346 1.785 30 40 DDEB N#Cc1ccnc(N2CCN(CCCN3CCCC3=O)CC2)c1 71824696 DMHKMIMUQSJDQP-UHFFFAOYSA-N 313.405 1.088 30 40 DDEB CCS(=O)(=O)N(C)CC(=O)Nc1ccc(C2(C#N)CC2)cc1 225958265 GSQIVDSAPZVCSX-UHFFFAOYSA-N 321.402 1.462 30 40 DDEB Cc1cc2ncc(/C(O)=N/C[C@@H](C)c3nncn3C)c(C)n2n1 329268295 DQYQOMZLCVJDJL-SECBINFHSA-N 313.365 1.583 30 40 DDEB N#Cc1ccccc1NC(=O)C(=O)NCC[C@H](O)c1ccccc1 76625658 QETADKPNMWCZBE-INIZCTEOSA-N 323.352 1.737 30 40 DDEB Cc1nn(C)c(C)c1S(=O)(=O)N(C)c1ccc(C#N)cc1 61955334 QMZIFOSENROGTI-UHFFFAOYSA-N 304.375 1.734 30 40 DDEB C=C(Br)CSc1nnc(Cn2cncn2)o1 96455696 AIGZYGVUNSWPKW-UHFFFAOYSA-N 302.157 1.710 30 40 DDEB CS(=O)(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2C#N)C1 131366524 AKMHJSCGIZAURC-GFCCVEGCSA-N 313.810 1.730 30 40 DDEB Cc1ccc(C(=O)/C(Br)=C2/OC(=N)NC2=O)cc1 5543358 QZFLLCCAGAKBKN-NTMALXAHSA-N 309.119 1.865 30 40 DDEB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2sccc2C#N)C1 13790389 QPWFECBUFNQHAK-JTQLQIEISA-N 313.404 1.230 30 40 DDEB N#Cc1ccnc(N2CCO[C@H](C(=O)N3CCCCC3)C2)c1 1888846804 TXEVFNKUXWHSHM-AWEZNQCLSA-N 300.362 1.171 30 40 DDEB COC(=O)C1=C(C)N/C(=C/c2c(OC)cccc2OC)C1=O 4677663 SOJHLVFEUFMXES-DHZHZOJOSA-N 303.314 1.664 30 40 DDEB N#CC1(NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)CCCC1 104650235 YCEOIQYVBILAPG-TXEJJXNPSA-N 303.362 1.114 30 40 DDEB O=C1C=CC(=NOS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C1 3095586 BTRFLSDVBJKABB-UHFFFAOYSA-N 308.271 1.351 30 40 DDEB C=CCNC(=O)NC(=O)CN(C[C@H](O)CC)c1ccccc1 58315475 MABQJOPDENKDPR-CQSZACIVSA-N 305.378 1.276 30 40 DDEB C=CCCS(=O)(=O)N1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1 95986786 MPAIMFFVVXWRSZ-TZMCWYRMSA-N 312.435 1.368 30 40 DDEB C=CCN1CC2(CCN(C(=O)c3ccncc3)CC2)OCC1=O 96062144 HGHNWTBYVNRHMB-UHFFFAOYSA-N 315.373 1.101 30 40 DDEB Fc1cnc(N/N=C/c2cccnc2)nc1N1CCOCC1 4152241 WCEIMXYCVTYOEO-GIJQJNRQSA-N 302.313 1.293 30 40 DDEB C/N=C(\NC)NCc1ccc(OCCOc2ccccc2)nc1 161523316 SAHMMXFPVXZBIY-UHFFFAOYSA-N 314.389 1.834 30 40 DDEB CC1(C)OB(c2cnc(N[C@H]3CC[C@H](O)CC3)nc2)OC1(C)C 257351898 HTSGYQOZZFQORT-JOCQHMNTSA-N 319.214 1.491 30 40 DDEB N#Cc1ccnc(N2CC[C@@H](COc3ccc4nccn4n3)C2)n1 2087030047 VLQUBSYNBBRXCA-GFCCVEGCSA-N 321.344 1.296 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@@H]1c1cccs1 4626062 KPFIDEQPBSSMSM-CYBMUJFWSA-N 317.370 1.998 30 40 DDEB CCS[C@H]1C(C(=O)c2ccncc2)=C(CC(=O)O)C(=O)N1C 62716302 DDWXNFDFBLRLES-HNNXBMFYSA-N 320.370 1.587 30 40 DDEB C=CCN(C(=O)c1cc2ccccc2[nH]1)[C@@H]1CCS(=O)(=O)C1 58370516 JREZZBOMODSTJN-CYBMUJFWSA-N 318.398 1.983 30 40 DDEB Cc1cnn(C[C@H](C)NC[C@@H](O)COc2ccc(C#N)cc2)c1 69810338 VZTCECHRKCNKLD-GOEBONIOSA-N 314.389 1.481 30 40 DDEB Cc1cc([C@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)nc(C)n1 95455135 BBFCQHALHMAGNG-ZDUSSCGKSA-N 324.340 1.746 30 40 DDEB C#CC[C@@H](NC(=O)Cc1ccc(OC(F)(F)F)cc1)C(N)=O 89261428 GOOYDSJLVCZHJA-LLVKDONJSA-N 314.263 1.121 30 40 DDEB C=CCCn1cc(CNc2ncc(C(=O)OCC)c(C)n2)nn1 521398421 GPEDDGWLYQUBGZ-UHFFFAOYSA-N 316.365 1.741 30 40 DDEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CC 32501509 PUSMJIUTUAHOAX-CMPZMUMBSA-N 304.437 1.294 30 40 DDEB C=CCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccc(Cl)cc1 72241451 KLNLQTSGYIIZOG-KBPBESRZSA-N 308.765 1.541 30 40 DDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C=O 225639674 TVPRHHTXUTZCQW-MELADBBJSA-N 307.327 1.025 30 40 DDEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1c(C)cc(C)cc1C 100150376 NYVNCBDZSLPIID-ATVHPVEESA-N 303.391 1.841 30 40 DDEB COc1ccc2c(c1)OC[C@H](/C(O)=N/S(=O)(=O)C(C)C)C2 50206859 LOKGBWWAPGVCTL-LLVKDONJSA-N 313.375 1.941 30 40 DDEB Cc1nnc(N2CCN(Cc3ccccn3)CC2)c(C#N)c1C 40497100 ARNUNJFRULIHJJ-UHFFFAOYSA-N 308.389 1.682 30 40 DDEB COC(=O)c1cccc(NCC(=O)N[C@@](C)(C#N)C(C)C)c1 40473418 ALHGJYXYLBTCKQ-INIZCTEOSA-N 303.362 1.940 30 40 DDEB N#Cc1ccccc1OCC(=O)N[C@H]1CCCc2[nH]c(=O)ccc21 43055510 XRUCEXRDZJWIAP-HNNXBMFYSA-N 323.352 1.819 30 40 DDEB Cc1ccccc1-c1nnn(CC(=O)N[C@](C)(C#N)C(C)C)n1 5326852 UBVYFAPPAWKGAH-MRXNPFEDSA-N 312.377 1.703 30 40 DDEB Cc1n[nH]c(SCC(=O)Nc2sccc2C#N)nc1=O 6565166 YHJHFGBDYBESBG-UHFFFAOYSA-N 307.360 1.137 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCCC[C@@H]1C1OCCO1 69302160 HTDGFFQDVKLWMX-CJNGLKHVSA-N 309.410 1.268 30 40 DDEB C#CCOc1ccc(/C=C2\SC(NC(C)=O)=NC2=O)cc1 409026599 TYKXLZBMZNSXHM-LCYFTJDESA-N 300.339 1.805 30 40 DDEB N#Cc1cccc(CN[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2cccnc2)c1 77261937 GTJNUERTSZVKGK-BRSBDYLESA-N 309.369 1.321 30 40 DDEB biogenic,in-vitro Cc1c(/C(O)=N/S(=O)(=O)N2CCc3ccccc32)cnn1C 78556632 OMFFALLCOXHZIZ-UHFFFAOYSA-N 320.374 1.341 30 40 DDEB CC(=O)N1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1 83321034 KQTRSJGIZXLUJW-UHFFFAOYSA-N 311.403 1.959 30 40 DDEB CC[C@H](/C(=N/O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)CC 96524604 RHWHQJMOPFVIML-GXZRWPEMSA-N 300.336 1.986 30 40 DDEB C=CCN1C(=O)CCC[C@@]12CCCN(S(=O)(=O)C1CC1)C2 96050031 DOLRVDAXQWCEOF-HNNXBMFYSA-N 312.435 1.512 30 40 DDEB C[C@@H](NC(=O)Cn1cnnc1C#N)c1ccc2c(c1)CCCC2 53225060 FMMQKMRXUKJHOR-GFCCVEGCSA-N 309.373 1.906 30 40 DDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1 101305825 SOOLRIOVWBFRMT-ASTIVABDSA-N 324.427 1.616 30 40 DDEB N#Cc1ccc(CN2CCN(C(=O)N3CCOCC3)CC2)cc1 24251261 PPJFVDDIBIHAIP-UHFFFAOYSA-N 314.389 1.128 30 40 DDEB CNc1cc(N2CCC[C@H]2CNc2nccnc2C#N)ncn1 105789936 OFDFLHVKIZTEEN-NSHDSACASA-N 310.365 1.261 30 40 DDEB CC[C@](C)(NC(=O)[C@@H](C)Oc1ccccc1C#N)C(=O)OC 58192565 CHQBDIHOJPHNNC-BZNIZROVSA-N 304.346 1.783 30 40 DDEB Cc1cc(C(=O)NC2CCN(c3ncccc3C#N)CC2)on1 58192547 UHTPKNHPVBIJIN-UHFFFAOYSA-N 311.345 1.649 30 40 DDEB N#CC1(NC(=O)CSc2nc(N)cc(N)n2)CCCCCC1 12521611 LURZZTZPDULJGB-UHFFFAOYSA-N 320.422 1.466 30 40 DDEB COc1ccc(OC)c(/C=C2\S/C(=N/C(C)=O)NC2=O)c1 2306396 XAFNRBMATODCQQ-GHXNOFRVSA-N 306.343 1.810 30 40 DDEB C[C@]12CCC(=O)N1[C@H](C(=O)Nc1ccc(C#N)cc1)CS2 12923925 WXPPGQASFZFEFJ-WFASDCNBSA-N 301.371 1.951 30 40 DDEB C#CCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc1 65614729 PPTOWOCITYJYPI-CQSZACIVSA-N 316.382 1.664 30 40 DDEB C#CCOC(=O)CN1C(=O)N[C@@](CC)(c2ccccc2)C1=O 60708723 SHJCHMXSDWMKMC-INIZCTEOSA-N 300.314 1.020 30 40 DDEB CN(C)CC#CCNS(=O)(=O)c1cccc2cccnc12 75164369 RQYAWZSGUVGVCT-UHFFFAOYSA-N 303.387 1.078 30 40 DDEB COC(=O)C1(N(C)C(=O)c2cc(C#N)cn2C)CCCCC1 89362692 JEOFLAPZOYTYFI-UHFFFAOYSA-N 303.362 1.845 30 40 DDEB CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(C#N)cc2)C1 90567410 OOUIXNAPUAPLKN-UHFFFAOYSA-N 322.386 1.951 30 40 DDEB CN(CC(=O)N1CCC[C@@H](c2ccn[nH]2)C1)c1ccc(C#N)cn1 72282909 KGGXVZGLDFQKAX-CQSZACIVSA-N 324.388 1.519 30 40 DDEB C=CCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1cccs1 4538113 LNIWZECCMKMTIM-BVKVCPRXSA-N 316.429 1.943 30 40 DDEB COc1ccc(CN(C)C2CN(c3nccnc3C#N)C2)cc1 1775975815 OQOVKWNHAQOEEO-UHFFFAOYSA-N 309.373 1.677 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CNc1ccc(C(N)=O)c(F)c1 58406951 ZLMYGTATSBHPSF-OAHLLOKOSA-N 306.341 1.391 30 40 DDEB CCN1CCC[C@@H](CNC(=O)CN(C)c2ccc(C#N)cn2)C1 69471366 OFTATGUYVPFPKY-HNNXBMFYSA-N 315.421 1.238 30 40 DDEB CS(=O)(=O)Nc1ccc(C(=O)/C=C/c2csnn2)cc1 64307967 RFGUQWRMECNKMW-VOTSOKGWSA-N 309.372 1.806 30 40 DDEB C[C@H](NCC(=O)NC1(C#N)CCCCC1)[C@H](C)n1cccn1 69741377 LOERSPYZDIYQCU-KBPBESRZSA-N 303.410 1.765 30 40 DDEB N#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2n(c1=O)CCS2 5204405 QKZPJANCTHCSGQ-UHFFFAOYSA-N 300.299 1.796 30 40 DDEB COc1ccc(C(=O)OCC(=O)NC2(C#N)CCCC2)c(F)c1 6604828 MYBHPTJKOFWOLN-UHFFFAOYSA-N 320.320 1.944 30 40 DDEB C=CCn1c(SCCNS(C)(=O)=O)nc2ccccc21 71884059 XXOFWULVBUBZDQ-UHFFFAOYSA-N 311.432 1.864 30 40 DDEB CN(C)C(=O)CN1CCCN(Cc2cccc(C#N)c2)CC1 95349809 KTRNOIBRHUURNN-UHFFFAOYSA-N 300.406 1.154 30 40 DDEB Cc1cccc(S(=O)(=O)N[C@@H]2CCC[C@@]2(C)CO)c1C#N 95442330 MAUSHFDLKHMPIE-CABCVRRESA-N 308.403 1.696 30 40 DDEB Cc1cc(C(=O)N[C@H](C#N)C(C)(C)C)cc(S(N)(=O)=O)c1C 85440555 NELDFKRIDDNIAK-CYBMUJFWSA-N 323.418 1.619 30 40 DDEB CC[C@H](C#N)S(=O)(=O)N1CCN(Cc2ccccc2C)CC1 95975092 DPXTWSKJFZIVLW-MRXNPFEDSA-N 321.446 1.745 30 40 DDEB CCn1cc(C#N)c(=O)n(Cc2nc(C(C)(C)C)cs2)c1=O 89305573 AEYHZGAPCPDVGP-UHFFFAOYSA-N 318.402 1.704 30 40 DDEB COc1cncc(N2CCN(Cc3ccc(C#N)cc3)CC2)n1 96406655 AXGYWCFORMFEDU-UHFFFAOYSA-N 309.373 1.679 30 40 DDEB N#CCN1CCC(CNC(=O)Cc2cccc([N+](=O)[O-])c2)CC1 96449630 BRKFYHUUHUVXFY-UHFFFAOYSA-N 316.361 1.489 30 40 DDEB CC(C)OC(=O)N[C@@H](CC(=O)C[N+](=O)[O-])C(=O)OC(C)(C)C 255189094 NQFFOVHILAQMIE-JTQLQIEISA-N 318.326 1.067 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N1CC[C@H](C(=O)O)[C@@H](C)C1 276097369 IMUKTNHBHURXQL-AAEUAGOBSA-N 322.386 1.598 30 40 DDEB CC[C@@H]1[C@H](C(=O)O)CCN1S(=O)(=O)c1ccccc1C#N 287456498 IOQDVPWNOVAFHD-VXGBXAGGSA-N 308.359 1.432 30 40 DDEB C=CCNC(=O)CNS(=O)(=O)c1cc(Cl)ccc1Cl 6295774 LQWNHFANQVOJNJ-UHFFFAOYSA-N 323.201 1.574 30 40 DDEB C=CCNC(=O)CN1CCC[C@@H]1C(=O)Nc1ccc(OC)cc1 52714451 BAXYBIBSXRXEKP-OAHLLOKOSA-N 317.389 1.400 30 40 DDEB CC[C@@H](C#N)NC(=O)c1cccc(N2CCCS2(=O)=O)c1 58380275 TWMNYLGHWXNKAK-LBPRGKRZSA-N 307.375 1.258 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1cc(F)cc(F)c1 65624592 ULQNFZNNAQYJJQ-UHFFFAOYSA-N 304.318 1.516 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCN(c2ccccn2)CC1 7016471 PVCZWEBRUAONFO-KRWDZBQOSA-N 315.421 1.258 30 40 DDEB Cc1cnn(CCNC[C@@H](O)COc2ccc(C#N)cc2)c1 69976243 ADRXWARQVQDJNZ-OAHLLOKOSA-N 300.362 1.093 30 40 DDEB C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O 7652552 OCCZLGXJCJSJOY-INIZCTEOSA-N 312.329 1.217 30 40 DDEB CCc1noc([C@@H](C)N2CCN(c3ccc(C#N)cn3)CC2)n1 71821776 BXLZIVWPPFVPKV-GFCCVEGCSA-N 312.377 1.782 30 40 DDEB N#Cc1ccc(NC(=O)CCn2nnc3ccccc3c2=O)nc1 72271961 UGCBBDALSUBSGB-UHFFFAOYSA-N 320.312 1.087 30 40 DDEB CN(CCCc1n[nH]c(N)c1C#N)c1nc2ccccn2c1C#N 97082358 AYILWCYPVGAAMU-UHFFFAOYSA-N 320.360 1.452 30 40 DDEB COC(=O)c1ccc2[nH]cc(C(=O)Cn3ccnc3C#N)c2c1 97103010 FJKQQJZEHYQKRF-UHFFFAOYSA-N 308.297 1.906 30 40 DDEB CCS(=O)(=O)NCCNc1ccc(C#N)cc1C(F)(F)F 77960144 DQEGUNNLYHLDSZ-UHFFFAOYSA-N 321.324 1.928 30 40 DDEB CN1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)c2ccc(F)cc21 72857571 QSYTWAOKKCOZJW-KRWDZBQOSA-N 316.380 1.890 30 40 DDEB Cc1nc(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)cs1 225798180 VRWGJMVHLIPOLU-SNVBAGLBSA-N 315.358 1.407 30 40 DDEB C=CCCS(=O)(=O)NC[C@@](C)(O)c1ccc(F)cc1F 96483521 MNYAAQWFLNOUFN-CYBMUJFWSA-N 305.346 1.668 30 40 DDEB O=c1cn[nH]c(N/N=C/c2cc(Br)ccc2O)n1 4370232 BQXOGORSLSEDPX-UUILKARUSA-N 310.111 1.079 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)N1CCC(C(=O)O)CC1 13445616 HUMUENXVBIXFPD-UHFFFAOYSA-N 318.329 1.269 30 40 DDEB C=CCN1CCC[C@@]12CCCN(C(=O)c1cccn(C)c1=O)C2 1565554163 LDUVBHJCKSZYFX-GOSISDBHSA-N 315.417 1.642 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(Cl)c3)[C@@]12C#N 19857677 VOUJMRQCSXITDO-MRVWCRGKSA-N 316.748 1.775 30 40 DDEB N#Cc1cccc(C(=O)N2CC(N3C(=O)CSC3=O)C2)c1 206954629 VRHDVEIWBNKKPV-UHFFFAOYSA-N 301.327 1.078 30 40 DDEB CCc1nc(N2CCN(CCO)CC2)c(C#N)c2c1CCCC2 20590685 VEYVMDPVMMFVEY-UHFFFAOYSA-N 314.433 1.509 30 40 DDEB COc1c(C)cccc1C(=O)NC(=S)/N=C1/NCCS1 21596255 XIIFRTNESNXJIW-UHFFFAOYSA-N 309.416 1.711 30 40 DDEB N#CCCNC(=O)CN1CCCN(Cc2ccccc2)CC1 24244697 TXSVHTQFTNJEEY-UHFFFAOYSA-N 300.406 1.224 30 40 DDEB CC[C@H](C)NC(=O)[C@@H](C)NC(=O)NCC#Cc1ccccc1 68377187 GWZHXBRFFKWIMT-UONOGXRCSA-N 301.390 1.641 30 40 DDEB Cc1nc(CN2CCN(Cc3ccc(F)c(C#N)c3)CC2)n[nH]1 97034147 DBGHSHNNHIJXQF-UHFFFAOYSA-N 314.368 1.442 30 40 DDEB CC(C)c1n[nH]c([C@@H]2CN(CCn3cc(C#N)cn3)CCO2)n1 78892740 QWZUGTIWCBJPOV-ZDUSSCGKSA-N 315.381 1.070 30 40 DDEB Cc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2cccnc2)C1=O 408526587 FEBKLZWECIIPBG-CYBMUJFWSA-N 322.324 1.992 30 40 DDEB N#Cc1cncc(NCC(=O)N[C@@H]2CCOc3ccccc32)n1 569682741 FUAGZGZKMZFMTH-CYBMUJFWSA-N 309.329 1.400 30 40 DDEB COC(=O)C1=C(C)N/C(=C/c2ccc(C(=O)OC)cc2)C1=O 16606321 SLLCZSBOHQUVQP-XYOKQWHBSA-N 301.298 1.433 30 40 DDEB C/C(=N/NC(=S)N1C[C@H](C)O[C@H](C)C1)c1cccc[n+]1[O-] 17138760 IIIMNUKINVPAJI-RQGJETCHSA-N 308.407 1.028 30 40 DDEB CCOC(=O)C(=N\Nc1ccccc1)/C(C)=N\NC(N)=S 18178008 MWWUZDSDENCAHF-IVRZWDCSSA-N 307.379 1.227 30 40 DDEB Cc1cc(=O)[nH]c(SCC(=O)Nc2[nH]c(C)c(C)c2C#N)n1 15082922 DWJZBSICYFGDKU-UHFFFAOYSA-N 317.374 1.626 30 40 DDEB N#Cc1ccc(N2CCN([C@H](C(N)=O)c3ccccc3)CC2)nc1 40488119 GJATVIZXMAWKRF-KRWDZBQOSA-N 321.384 1.302 30 40 DDEB C=CCN[C@@H](CC(=O)Nc1cc(OC)ccc1OC)C(=O)O 6646199 JSUVQWZZLORCTH-LBPRGKRZSA-N 308.334 1.261 30 40 DDEB Cc1nn(C)c([C@H](C#N)c2cccs2)c1S(=O)(=O)N(C)C 1388474 QESIRPQXLIUGSC-SNVBAGLBSA-N 324.431 1.696 30 40 DDEB C#CCNC(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 58163740 SNCQUOYTPVRNMB-UHFFFAOYSA-N 324.384 1.197 30 40 DDEB COc1cccc(/C=N/c2cccc3c(=O)[nH][nH]c(=O)c23)c1O 13126879 MBGKJUFCKDORAQ-CAOOACKPSA-N 311.297 1.681 30 40 DDEB Cc1nn(Cc2c(F)cccc2[N+](=O)[O-])c(=O)c(C#N)c1C 69512010 TXIHZMNTFNAPFC-UHFFFAOYSA-N 302.265 1.827 30 40 DDEB CNC(=O)O/N=C(/C(N)=O)P(=O)(OC(C)C)OC(C)C 4481435 OOVFTEBHKLDRHN-LCYFTJDESA-N 309.259 1.184 30 40 DDEB COc1cc(OC)cc(C(=O)ON=C2CCN(C(C)=O)CC2)c1 408611491 SKHQWPOILVNSPP-UHFFFAOYSA-N 320.345 1.859 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)Cc1ccc(F)cc1 7514620 SPGNPSVPAOUBQF-MRXNPFEDSA-N 306.337 1.966 30 40 DDEB CC(=O)/C(=C\n1ccc(=O)[nH]c1=S)C(=O)Nc1ccccc1 1637435 WGINDPIBHKXBPE-FMIVXFBMSA-N 315.354 1.974 30 40 DDEB C=CCNC(=O)Cn1c(CO)cnc1SCc1ccccc1 9827535 NGBLIHZGDCDZCY-UHFFFAOYSA-N 317.414 1.970 30 40 DDEB O=CCCC1(CCOC(=O)c2ccc([N+](=O)[O-])cc2)OCCO1 1716916 XSKLSYMOCPQNLY-UHFFFAOYSA-N 323.301 1.864 30 40 DDEB C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)CC(=O)N2 4944171 BCZZTDKWUXMMRQ-NSHDSACASA-N 311.366 1.969 30 40 DDEB COC(=O)CCc1c(C)nc2c(c1C)c(=O)n(CCC#N)n2C 32815241 WZHUQYNPVZIQFZ-UHFFFAOYSA-N 316.361 1.371 30 40 DDEB C[C@@](C#N)(NC(=O)COc1cccc(S(C)(=O)=O)c1)C1CC1 42178853 QQXYVEXAAXEKKO-HNNXBMFYSA-N 322.386 1.277 30 40 DDEB C#Cc1cccc(N(CC(=O)NC)Cc2nc(C(C)C)no2)c1 58180429 WAWGLAFOUBKPLB-UHFFFAOYSA-N 312.373 1.927 30 40 DDEB O=C(O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C1CC1 12956231 DJQHWFRHUYWNAY-YBEGLDIGSA-N 319.317 1.719 30 40 DDEB N#Cc1cccc(C(=O)N2CCCN(c3cccnn3)CC2)c1 70004706 LCQZZDRBISHYDB-UHFFFAOYSA-N 307.357 1.701 30 40 DDEB CCCCCCCCCn1c(N)nc2c1c(=O)[nH]c(=O)n2C 8386389 RZQFJATXHYXBBT-UHFFFAOYSA-N 307.398 1.756 30 40 DDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccncc2)[C@@H]1SC 62716344 LCEPXJLYNFOAEM-HNNXBMFYSA-N 320.370 1.587 30 40 DDEB CCOC(=O)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 5937912 NJZOGXMFNBCXDH-UHFFFAOYSA-N 323.374 1.021 30 40 DDEB COCCNC(=O)N1CCC(Oc2ccc(C#N)cc2)CC1 78441787 SRHMIXVVPKZOLA-UHFFFAOYSA-N 303.362 1.757 30 40 DDEB C#CCCCCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)N1CCOCC1 190095438 YISVPXYEJLKAFU-HZPDHXFCSA-N 318.417 1.347 30 40 DDEB COC(CN1CCN([C@H](C)c2cccc(C#N)c2)CC1)OC 225452482 PDUHNYXIVIMXMV-CQSZACIVSA-N 303.406 1.856 30 40 DDEB N#Cc1ccc(CN2CCCN(CCCn3cncn3)CC2)cc1 32932833 WIEARKLEBOBZMP-UHFFFAOYSA-N 324.432 1.748 30 40 DDEB N#CCN1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 103882142 ROPJYDJUXZCMHK-UHFFFAOYSA-N 316.386 1.065 30 40 DDEB CCOC(=O)C(C(=O)OCC)C(C#N)(C#N)[C@@H]1CCCCC1=O 100253476 RAYSPJBZKYEUDJ-LLVKDONJSA-N 320.345 1.522 30 40 DDEB COc1cc(N2CCCC2)c(OC)cc1/C=N/NC(N)=S 409105956 LOKYXJBDORRKJJ-CXUHLZMHSA-N 308.407 1.471 30 40 DDEB Cc1c(CNC2CCN(C(=O)C3CC3)CC2)cc(C#N)n1C 58007725 NTJVXYGMZTUOMF-UHFFFAOYSA-N 300.406 1.696 30 40 DDEB CNC(=O)CN1CCC(Nc2c(F)cc(C#N)cc2F)CC1 58289420 USAZQRZAPHKIRT-UHFFFAOYSA-N 308.332 1.459 30 40 DDEB N#CCOC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3564682 DUBHENFKZNMEPZ-UHFFFAOYSA-N 322.386 1.932 30 40 DDEB N#Cc1ccccc1COC(=O)c1ccccc1-n1cnnn1 7006333 DDJZCTXZKWOVQP-UHFFFAOYSA-N 305.297 1.891 30 40 DDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCC(C)C 408707799 FCBAFZAFAZSBEN-UHFFFAOYSA-N 303.362 1.313 30 40 DDEB CN(CC(=O)N[C@@](C)(C#N)C1CC1)C[C@H](O)c1ccc(F)cc1 96408992 LYRDZFCIOAIPSI-RDJZCZTQSA-N 319.380 1.599 30 40 DDEB C#CCCN1CCN(C(=O)c2ccc(O)c([N+](=O)[O-])c2)CC1 97112675 UELQRQHBBJKJDY-UHFFFAOYSA-N 303.318 1.082 30 40 DDEB CN1CCC(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)CC1 95996863 OUCDIYPKXGRTSL-GXTWGEPZSA-N 308.426 1.429 30 40 DDEB Cc1ccc(S(=O)(=O)/N=C(\O)c2cnn(C)c2C)c(F)c1 96444355 LPKGXFKIMQQJEM-UHFFFAOYSA-N 311.338 1.870 30 40 DDEB CC#C[C@@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@H]1C)C1=CCCC1 5601265 UCTOEHTYBBRGKA-OWQGQXMQSA-N 303.402 1.877 30 40 DDEB COc1cnc(O[C@H]2CCN(c3nc(C)ccc3C#N)C2)nc1 2087127129 JNIVHQBRPDKAPI-ZDUSSCGKSA-N 311.345 1.718 30 40 DDEB CC(C)NC(=O)[C@@H](C)N1CCN(c2ccc(C#N)cc2)CC1 2086865062 FWCRAAOGKXQACM-CQSZACIVSA-N 300.406 1.593 30 40 DDEB N#Cc1cccc(C(=O)N2CC[C@@H](Oc3cnsn3)C2)c1 618256758 MIXCEDIHHJKETF-GFCCVEGCSA-N 300.343 1.703 30 40 DDEB COc1cc([C@H]2NC(=O)C(O)=C2C(=O)c2ccco2)ccc1O 808111 PXFIZQLMDJLYNI-CYBMUJFWSA-N 315.281 1.860 30 40 DDEB Cc1cc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)ccc1F 22195732 SIFYXIUKTDPIHY-UHFFFAOYSA-N 302.309 1.015 30 40 DDEB Cc1nnc(NC2CCN(c3ncccn3)CC2)c(C#N)c1C 58224081 CKMWJEXTNVDIAY-UHFFFAOYSA-N 309.377 1.836 30 40 DDEB C[C@H](Cn1cccn1)/N=C(\O)N1CCN(Cc2ccco2)CC1 44969760 BTHBFQIGIPMPQP-CQSZACIVSA-N 317.393 1.596 30 40 DDEB CCN1C[C@H](CN(C)CC(=O)NCCC#N)Oc2ccccc21 48262185 LHPHXZCXLAAFOL-AWEZNQCLSA-N 316.405 1.236 30 40 DDEB Cc1cnc(CN2CC[C@H](CNc3ccc(C#N)cn3)C2)cn1 65502534 OHXJSADBFYJFMA-OAHLLOKOSA-N 308.389 1.986 30 40 DDEB C=CCNC(=O)COC(=O)CCCOc1ccc(OC)cc1 7782251 BLVSVMYIXBQFGZ-UHFFFAOYSA-N 307.346 1.700 30 40 DDEB C=CCN(Cc1ccccc1F)Cc1cc(=O)n(C)c(=O)n1C 59834127 ZJMQLBCHCVDKRG-UHFFFAOYSA-N 317.364 1.411 30 40 DDEB Oc1cccc(/C=N\NC(=S)N[C@@H]2CN3CCC2CC3)c1 34869365 LYFOAKWCOZKQFD-SLVCOGOPSA-N 304.419 1.284 30 40 DDEB O=S(=O)(/N=C(\O)C[C@@H]1CCCO1)N1CCc2ccccc21 78556628 XUZHENGKTLTTNR-LBPRGKRZSA-N 310.375 1.820 30 40 DDEB N#Cc1ccc(OC2CN(C(=O)CC[C@@H]3CCOC3)C2)cc1 130663262 NGTAZJYTJYQCMQ-CQSZACIVSA-N 300.358 1.965 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)Cc3ccccn3)CC2)cn1 195567154 PWWUSAMKILLFIH-UHFFFAOYSA-N 307.357 1.240 30 40 DDEB N#Cc1ncn(Cc2nc3cc(Br)ccc3[nH]2)n1 97375668 FAOKKPZKPXJVMW-UHFFFAOYSA-N 303.123 1.837 30 40 DDEB CO[C@](C)(C(=O)N1CC(Oc2ccc(C#N)cc2)C1)C1CC1 1548426027 JYWJUVZUDGTKHC-KRWDZBQOSA-N 300.358 1.963 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)c3csc(C)n3)CC[C@@H]2C1 1565554489 SPOVKSLXFGOBQH-UKRRQHHQSA-N 321.446 1.800 30 40 DDEB C/C(=N/Nc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)O 36632803 LCRAMAULHLEZQN-SOFYXZRVSA-N 306.347 1.736 30 40 DDEB CC(=O)N1CCC(/C(O)=N/c2nc(C(F)(F)F)n[nH]2)CC1 36714146 HCWYCWZBDNLTCS-UHFFFAOYSA-N 305.260 1.670 30 40 DDEB C=CCNC(=O)[C@@H]1CCC(=O)N1[C@H]1OC(=O)c2ccccc21 4045353 SJYKCFKVRZZWIO-WFASDCNBSA-N 300.314 1.149 30 40 DDEB biogenic N#Cc1c2n(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CCC2 8224142 YLPXMZVCXZFNRN-UHFFFAOYSA-N 301.733 1.530 30 40 DDEB COc1ccc(S(=O)(=O)N2CCC(C#N)CC2)cc1OC 32214625 NSUZTOGOGFMYBE-UHFFFAOYSA-N 310.375 1.628 30 40 DDEB CS(=O)(=O)Nc1c(C#N)cnn1-c1ccc2ccccc2n1 12239263 WEQQFIPXDQHFLC-UHFFFAOYSA-N 313.342 1.664 30 40 DDEB N#Cc1ccc(OCC(=O)N2CCC[C@H](n3ccnc3)C2)cc1 69660313 VXTLYQADPKWXPT-HNNXBMFYSA-N 310.357 1.997 30 40 DDEB C=CCNc1nc(-c2c(N)n(CCC)c(=O)n(C)c2=O)cs1 14181871 BCMMVFBDYPTFLC-UHFFFAOYSA-N 321.406 1.261 30 40 DDEB COc1ccccc1CNc1ccc(S(N)(=O)=O)cc1C#N 71893804 OUUKKHKNZDHPCM-UHFFFAOYSA-N 317.370 1.826 30 40 DDEB C[C@H]1CN(C(=O)CN(CCC#N)Cc2ccccn2)C[C@@H](C)O1 79020221 YVGKTPQBMBMQQO-GASCZTMLSA-N 316.405 1.433 30 40 DDEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2C(N)=O 35183183 IXVDSSAYVHUGLJ-UHFFFAOYSA-N 316.401 1.978 30 40 DDEB CCOC(=O)[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1 218345940 JKZDKYUVIVDGCZ-SGMGOOAPSA-N 311.334 1.409 30 40 DDEB C[C@@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12 13974879 UJLAWZDWDVHWOW-DGCLKSJQSA-N 312.377 1.545 30 40 DDEB biogenic,in-vitro CCCn1[nH]cc/c1=N\C(=O)COc1ccc(C#N)cc1OC 193178898 KQJHFNGYRPTSBE-XDJHFCHBSA-N 314.345 1.613 30 40 DDEB C=CCO[C@@H]1C[C@H]2CN(Cc3cccnc3OC)CCN2C1 96183230 XWBPVEKQDBKFFY-JKSUJKDBSA-N 303.406 1.551 30 40 DDEB Cn1c(N2CCC[C@H]2c2cccs2)c(C#N)c(=O)n(C)c1=O 54359456 HQFUYCJAHWLZTH-NSHDSACASA-N 316.386 1.359 30 40 DDEB C=CCN1CCC[C@@]12CCCN(C(=O)Cc1nc(C)no1)C2 1565554426 QSTHYJUEXNNCQR-MRXNPFEDSA-N 304.394 1.564 30 40 DDEB CCOC(=O)C#C[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C 20113412 IMDTZDLYYBNJNS-GFCCVEGCSA-N 317.341 1.519 30 40 DDEB biogenic N#Cc1c(CN2CCN(c3ncccn3)CC2)cn2ccccc12 40480381 XKYIOWCSWPVVHT-UHFFFAOYSA-N 318.384 1.923 30 40 DDEB COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC(=O)O)c1 74335 BVGRQVWNLZHBCZ-AWEZNQCLSA-N 319.313 1.454 30 40 DDEB COCCCC(=O)N1CCN(c2cccc(F)c2C#N)CC1 52716730 OXEQUHJDQHJQQU-UHFFFAOYSA-N 305.353 1.773 30 40 DDEB Cc1cc(=O)[nH]c(/N=C(/N)NCCc2cn(C)c3ccccc23)n1 20423497 DSPQXAQCSNRVNR-UHFFFAOYSA-N 324.388 1.349 30 40 DDEB Cc1c(C(N)=O)sc2ncn(Cc3ccccc3C#N)c(=O)c12 5556169 OQKLITYMMUHSJM-UHFFFAOYSA-N 324.365 1.785 30 40 DDEB Cc1ncc2c(c1/C(N)=N/O)CN(C(=O)OC(C)(C)C)CC2 72233694 DAFBKJLBZROQGI-UHFFFAOYSA-N 306.366 1.778 30 40 DDEB CN1CCO[C@H](CN/C(=N/C2CC2)NCc2ccccc2F)C1 95397075 ILEYFWUCALXDEV-OAHLLOKOSA-N 320.412 1.354 30 40 DDEB Cc1cc(NCCNC(=O)C#Cc2ccccc2)n2ncnc2n1 89598867 PEBOJZHHNYRXEX-UHFFFAOYSA-N 320.356 1.013 30 40 DDEB CC[C@@H](C)[C@H](NCOC(C)(C)C)C(=O)ON1C(=O)CCC1=O 521806772 YXSKWCIIXFXRHH-MFKMUULPSA-N 314.382 1.371 30 40 DDEB Cc1nnc(CN2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)o1 1888854639 KCQCAKSWBXXWED-ZIAGYGMSSA-N 310.361 1.213 30 40 DDEB Cc1nnc(N2CCN(c3cc(C#N)ccn3)CC2)c(C#N)c1C 29522019 BYNAJRPXYCMHFQ-UHFFFAOYSA-N 319.372 1.558 30 40 DDEB C=CCNC(=O)CCc1ccc(S(=O)(=O)NCC(C)C)cc1 6326669 QDMDMSVFNHUUAZ-UHFFFAOYSA-N 324.446 1.856 30 40 DDEB C=CCn1c(S)nnc1CCc1n[nH]c(=S)n1CC=C 6614132 VOMBVZNYFCPMQY-UHFFFAOYSA-N 308.436 1.978 30 40 DDEB C[C@@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C(=O)N[C@@]1(O)[C@@H]2C 102718152 AZXRGFZUTBOBIM-XIEDXECPSA-N 320.352 1.418 30 40 DDEB N#C[C@H]1CN(C(=O)c2ccc(Br)s2)CCO1 106052919 RXKITNANIGUXDU-ZETCQYMHSA-N 301.165 1.875 30 40 DDEB CCS[C@@H]1C(C(=O)c2ccccn2)=C(CC(=O)O)C(=O)N1C 62716297 FKBPNTFUNVXEFG-OAHLLOKOSA-N 320.370 1.587 30 40 DDEB C[C@H](C(=O)N1CCCN(c2ncccc2C#N)CC1)n1ccnc1 55742961 XMDSDDHWAIQBKU-CQSZACIVSA-N 324.388 1.450 30 40 DDEB CCCCNC(=S)N/N=C/c1ccccc1OCC(=O)O 3288123 IGLKGBBBQJANPL-CXUHLZMHSA-N 309.391 1.748 30 40 DDEB C/C(=N\NC(=S)N1C[C@H](C)O[C@@H](C)C1)c1cccc[n+]1[O-] 27997439 IIIMNUKINVPAJI-QPYWVZODSA-N 308.407 1.028 30 40 DDEB C#CCN(CCC(=O)N(CC#N)CC#N)[C@@H]1CCc2ccccc21 58330240 KDJQFFZKUGJZTP-GOSISDBHSA-N 320.396 1.875 30 40 DDEB CC(C)CNC(=O)c1cccc(S(=O)(=O)NCCC#N)c1 12806490 JZCMABFIOCONEG-UHFFFAOYSA-N 309.391 1.264 30 40 DDEB N#Cc1ccc(S(=O)(=O)N[C@@H](CO)c2ccccc2)c(F)c1 96483440 RIJROPBXRWYQNR-AWEZNQCLSA-N 320.345 1.709 30 40 DDEB N#Cc1cc(S(=O)(=O)NC[C@@H](N)c2ccccc2)ccc1F 95350134 WXOQFTXLRWMBRB-OAHLLOKOSA-N 319.361 1.676 30 40 DDEB O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccccn1 90730880 QFCLYROMBGNEMG-UHFFFAOYSA-N 310.309 1.623 30 40 DDEB Cc1ccccc1C(=O)N[C@@H](/C(O)=N/S(C)(=O)=O)C(C)C 48479352 OLTZVZYELAWVMS-GFCCVEGCSA-N 312.391 1.666 30 40 DDEB C=CCN[C@@H](CC(=O)Nc1ccc(OC(F)F)cc1)C(=O)O 5258803 LGHLSEOJZZACQR-NSHDSACASA-N 314.288 1.845 30 40 DDEB CN([C@@H]1CCCN(c2ccc(C#N)cn2)C1)S(=O)(=O)C1CC1 2086889341 LXXYSRPMVKZWOM-CYBMUJFWSA-N 320.418 1.346 30 40 DDEB Cc1cc(-c2nnc(S)n2/N=C/c2ccc(O)cc2)[nH]n1 5456988 IBAMXAKKRKOUAM-VGOFMYFVSA-N 300.347 1.853 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(O)cc1 19923273 XZRSYQCFTDHLTR-HNNXBMFYSA-N 318.373 1.628 30 40 DDEB CNC(=O)NC(=O)[C@H](C)Sc1nc(C)c(C)c(C)c1C#N 7059448 NRTBVJFYRGGHKQ-JTQLQIEISA-N 306.391 1.815 30 40 DDEB C=CCNC(=O)C(=O)Nc1ccc(-c2nc(C3CC3)n[nH]2)cc1 72291000 DURXMBUASXOPMC-UHFFFAOYSA-N 311.345 1.590 30 40 DDEB C[C@@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1ccc(C#N)cc1 42324518 FYCQOLJBQYFTJY-YPMHNXCESA-N 321.402 1.353 30 40 DDEB CCOC(=O)[C@@](C#N)(Cc1cc(C)c(OC)c(C)c1)NC(C)=O 2036527 SCRLWRUITWYXSF-KRWDZBQOSA-N 318.373 1.816 30 40 DDEB COC(=O)N[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)F 3076310 BVMWPTOXORUIIK-GSVOUGTGSA-N 305.121 1.832 30 40 DDEB CC(C)CN1CC[C@@H](C(=O)N2CCN([C@H](C#N)C(C)C)CC2)C1 107590354 UUQZQTDTRGQMDX-IAGOWNOFSA-N 320.481 1.657 30 40 DDEB N#Cc1ccc(C(=O)Nc2cc(-n3cnnn3)ccc2F)cc1 47180659 XRYWCSIUIOUKOX-UHFFFAOYSA-N 308.276 1.925 30 40 DDEB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NO)C1=O 12583816 DGWIDTQNUUTJMK-MRXNPFEDSA-N 313.313 1.112 30 40 DDEB C=CCN1CCC(NC(=O)N(C)C[C@@H]2CCCC[C@H]2O)CC1 96499762 VGMZGRFACXBPKE-GOEBONIOSA-N 309.454 1.829 30 40 DDEB Cc1cc(C(=O)NCCNc2ncccc2C#N)c2[nH]ncc2c1 65553563 JLVFPBZLSRZWCL-UHFFFAOYSA-N 320.356 1.980 30 40 DDEB CCS[C@@H]1C(C(=O)c2ccco2)=C(CC(=O)O)C(=O)N1C 62716269 PLVKICLSSOXVTB-CQSZACIVSA-N 309.343 1.785 30 40 DDEB C[C@@H]1C[C@H](C/N=C(/N)N2CCOCC2)CN1Cc1ccccc1 136874236 ZZHSODUXLAWJEP-NVXWUHKLSA-N 316.449 1.544 30 40 DDEB CN(C)C[C@@H]1CCCCN1C(=O)CN(C)c1ccc(C#N)cn1 69922674 YMPQLKLFMSFEKJ-HNNXBMFYSA-N 315.421 1.332 30 40 DDEB N#Cc1ccnc(N2CCN(c3ccc(C4CC4)nn3)CC2)c1 1776009214 XPXNLTGCWFOTHL-UHFFFAOYSA-N 306.373 1.947 30 40 DDEB CCOc1ccc(CO/N=C/c2c(C)[nH]c(=O)[nH]c2=O)cc1 2281461 ODGKTTBIUGWDDN-LZYBPNLTSA-N 303.318 1.321 30 40 DDEB Cc1cnc(C)c(OC2CCN(c3nccc(C#N)n3)CC2)n1 2086951533 LAHLHRPVELTWHA-UHFFFAOYSA-N 310.361 1.803 30 40 DDEB N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@@H]1c1ccc(F)cc1 4558329 OIOOAVQFVLVWMP-RRFJBIMHSA-O 310.308 1.234 30 40 DDEB C=CCc1cc(C(=O)N2CCNC(=O)C2)cc(OC)c1OC 23420918 JQHQSLIXHHVHSN-UHFFFAOYSA-N 304.346 1.004 30 40 DDEB O=C1N[C@@H]2CCCC[C@H]2C(=O)N1OS(=O)(=O)c1ccccc1 1678873 DMZBCSVZDOQNJJ-VXGBXAGGSA-N 324.358 1.418 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)c1cccc(-c2noc(C3CC3)n2)c1 102708184 FAKWKAHZBIVHHO-GFCCVEGCSA-N 310.313 1.682 30 40 DDEB N#Cc1ccccc1OCC(=O)OCC(=O)NCC(F)(F)F 6322817 HSMOLVBLMMGJJL-UHFFFAOYSA-N 316.235 1.159 30 40 DDEB C#CCNC(=O)N[C@@H]1CCN(Cc2cnc(C)s2)C[C@H]1C 95400328 SBTYNMPAIXVGOK-BXUZGUMPSA-N 306.435 1.594 30 40 DDEB CC[P+](CC)(CC)CC(P(=O)(O)O)P(=O)(O)O 36618858 KHKXXIFAPCROHU-UHFFFAOYSA-O 307.180 1.745 30 40 DDEB CCOC(=O)[C@@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O 218345724 JKZDKYUVIVDGCZ-DYEKYZERSA-N 311.334 1.409 30 40 DDEB Cc1ccccc1C(=O)N[C@H](/C(O)=N/S(C)(=O)=O)C(C)C 48479351 OLTZVZYELAWVMS-LBPRGKRZSA-N 312.391 1.666 30 40 DDEB C[C@H](CO)N1CCN(c2ccc(Br)cc2C#N)CC1 96008450 FQMGQDDWVUQLRK-LLVKDONJSA-N 324.222 1.824 30 40 DDEB Cc1nc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)c1CC#N 13639811 AHOOVHQKNQLTSK-UHFFFAOYSA-N 323.400 1.467 30 40 DDEB Cc1cc(C#N)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1 41195098 DUZMWROSEMPNAS-UHFFFAOYSA-N 303.366 1.714 30 40 DDEB Cn1nccc1CNC(=O)C(F)(F)C(F)(F)C(F)(F)F 2778365 BOVSPNXMLYKCJV-UHFFFAOYSA-N 307.169 1.869 30 40 DDEB Cc1ccc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)cn1 22474266 SCJGEIXYDBRQLA-WBMJQRKESA-N 303.362 1.990 30 40 DDEB CC(C)NC(=O)[C@H](C#N)C(=O)CCc1nc(-c2ccoc2)no1 102738863 VPBWBAHQIIXBBG-LLVKDONJSA-N 316.317 1.496 30 40 DDEB N#C[C@H]1CN(C(=O)NCCCn2ccc3ccccc32)CCO1 106327401 DIQHTLPGFHYWIG-HNNXBMFYSA-N 312.373 1.965 30 40 DDEB O=C(C[n+]1cccc(/C=N/O)c1)Nc1ccc(C(=O)O)cc1 1812814 JPDJPAOZHVYXBW-LZYBPNLTSA-O 300.294 1.119 30 40 DDEB N#Cc1cccc(S(=O)(=O)NC[C@@H]2Cc3ccccc3O2)c1 26866566 KBCTUBFWHFIFCC-AWEZNQCLSA-N 314.366 1.840 30 40 DDEB COc1ccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1O 3582075 MJFBBCSMLFBFJO-SJDLMVEWSA-N 302.282 1.629 30 40 DDEB C=CCNC(=O)NC(=O)COC(=O)c1cn(C)c2ccccc12 6590660 CSEMHAXEBWLSEU-UHFFFAOYSA-N 315.329 1.347 30 40 DDEB Cc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccncc3)C2=O)cc1 408528253 UXWKQUCPWIZZHH-CQSZACIVSA-N 322.324 1.992 30 40 DDEB N#CC1(NC(=O)CN2CCCC[C@@H]2Cn2cncn2)CCCC1 69521394 GFLRYHLUVGUTMN-CQSZACIVSA-N 316.409 1.085 30 40 DDEB C=CC/N=C(/NCCCCOCCOC)NCc1ccco1 83911734 XEJJYAHEDHCNFD-UHFFFAOYSA-N 309.410 1.944 30 40 DDEB CC/N=C(\NCc1ccco1)NC[C@@H]1CCCN1CCOC 71804039 GDUMTBNBUPQSPD-AWEZNQCLSA-N 308.426 1.446 30 40 DDEB C=CCOc1cc(OC)ccc1C=C1C(=O)NC(=O)NC1=O 408816030 QRWZIHUWGHLPCY-UHFFFAOYSA-N 302.286 1.009 30 40 DDEB CSc1ncn(CC(=O)Nc2cccc(C)c2)c(=O)c1C#N 33268081 SFPSYTOXCAYCDY-UHFFFAOYSA-N 314.370 1.784 30 40 DDEB CCCCCCCCS[C@H]1O[C@H](OC)[C@@H](O)[C@H](O)[C@H]1O 390822293 BEHZYAWQGLKCRP-PDWCTOEPSA-N 308.440 1.492 30 40 DDEB N#Cc1cnc(SCC(=O)NCCc2cccs2)nc1N 8721368 FSLUGYCQYFCELR-UHFFFAOYSA-N 319.415 1.443 30 40 DDEB N#Cc1cn(CCc2cnn(-c3ccccc3)c2)c(=O)nc1O 48325427 HNRFVXNRICAJCI-UHFFFAOYSA-N 307.313 1.249 30 40 DDEB C=CCNC(=O)c1ccc(C)c(S(=O)(=O)N(CC)CC)c1 3419571 QULXAQQPCQDZGH-UHFFFAOYSA-N 310.419 1.941 30 40 DDEB O=S(=O)(/N=C(\O)c1ccc2c(c1)CCO2)c1cccnc1 48532554 HOPQVWFDADZBGL-UHFFFAOYSA-N 304.327 1.710 30 40 DDEB N#CCc1ccc(OCC(=O)N(CC(N)=O)C2CCCC2)cc1 65515263 QVFXCJZRGBZYEK-UHFFFAOYSA-N 315.373 1.388 30 40 DDEB O=C1CCCC2=C1[C@H](c1ccccc1)c1c([nH]c(=O)[nH]c1=O)N2 6864485 IGKKONCHUBQJJP-LBPRGKRZSA-N 309.325 1.628 30 40 DDEB CCC[C@@H](C)CS(=O)(=O)NCCNc1ncccc1C#N 71904691 QZHKWGVBDPDLFA-GFCCVEGCSA-N 310.423 1.721 30 40 DDEB CC(C)C[C@H](NC(=O)C#Cc1ccccc1)C(=O)Nc1cc[nH]n1 84295228 UXWGQQNRJHCXEF-HNNXBMFYSA-N 324.384 1.931 30 40 DDEB C[C@](C#N)(CCc1ccccc1)NC(=O)CCS(C)(=O)=O 95418099 USUYLNMEHYTAQA-OAHLLOKOSA-N 308.403 1.452 30 40 DDEB Cc1ccc(S(=O)(=O)/N=C(O)/N=c2\sccn2C)cc1 91302328 BMGYZSQSASXYTH-SEYXRHQNSA-N 311.388 1.599 30 40 DDEB COC(=O)[C@@H]1C(C)=CC(=O)[C@H](C(=O)OC)[C@@H]1c1ccccc1 5028780 GSANYMHTZKJLTH-KFWWJZLASA-N 302.326 1.878 30 40 DDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)Cc1ccccc1 8300612 RJCNYMNIWJNHFF-YESZJQIVSA-N 318.442 1.450 30 40 DDEB biogenic,in-vitro CCn1cc(C#N)c(=O)n(Cc2cccc3cccnc23)c1=O 10856286 AODRUVJGJDLRHF-UHFFFAOYSA-N 306.325 1.498 30 40 DDEB Cc1ccnc2nc(C(=O)OCCOc3ccc(C#N)cc3)nn12 12789697 WURXBSZEAYLSPM-UHFFFAOYSA-N 323.312 1.540 30 40 DDEB CC(=O)C1=C(c2ccccc2)N2CCS(=O)(=O)N=C2S1 7736511 VWPFUSLRUWZEMW-UHFFFAOYSA-N 308.384 1.692 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1ccco1 17910259 YRBOHENMKBMAAW-UHFFFAOYSA-N 313.357 1.748 30 40 DDEB COc1ccc(CN2C[C@@H](C(=O)N[C@H](C)CC#N)CC2=O)cc1 69563404 ZZYIZJFGAYFBTQ-OCCSQVGLSA-N 315.373 1.462 30 40 DDEB Cc1cc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)ccc1C#N 235830474 UPHWWVGNAXHQFL-LBPRGKRZSA-N 308.359 1.352 30 40 DDEB C#CCN(C(=O)CCc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 69922490 GITTZWBAOBPAEK-HNNXBMFYSA-N 323.389 1.407 30 40 DDEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)ccc1O 12348929 IPSONXBAALMNPO-AWEZNQCLSA-N 313.317 1.409 30 40 DDEB N#Cc1ccncc1N1CCC[C@@H](C(=O)N2CCSCC2)C1 1889096206 FMGLPOMRPMUVHE-CQSZACIVSA-N 316.430 1.745 30 40 DDEB C=CCNC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1 2932838 WOVSLTBKEVRDMY-UHFFFAOYSA-N 320.352 1.756 30 40 DDEB C=CCn1cnc2c(nnn2-c2ccc(OC)c(OC)c2)c1=O 4341882 LLWBYYKCFRGGAG-UHFFFAOYSA-N 313.317 1.180 30 40 DDEB C#CCN1C(=O)[C@@]2(CC(O)=Nc3[nH]ncc32)c2cc(C)ccc21 31810026 DPVOFVHAMGSGFI-KRWDZBQOSA-N 306.325 1.976 30 40 DDEB N#C[C@@H](C(=O)C[C@@H]1CCCO1)C(=O)NCCc1ccccc1 103504328 OICOILGEOPUZKK-GJZGRUSLSA-N 300.358 1.623 30 40 DDEB O=C(NCC#Cc1ccccc1)NC[C@H]1CN2CCC[C@H]2CO1 106838827 OCCACHOOMRIYIQ-IRXDYDNUSA-N 313.401 1.201 30 40 DDEB N#CCCN1C(=O)N[C@@]2(CCCN(Cc3ccccc3)C2)C1=O 58179272 IHLAWKNKYRXFAK-QGZVFWFLSA-N 312.373 1.487 30 40 DDEB CSc1nnc2n(/N=C/c3cc([N+](=O)[O-])ccc3O)cnn12 38321424 DUSLORHKFKDLQB-LFYBBSHMSA-N 319.306 1.144 30 40 DDEB C[C@H]1CCCCN1C/C(N)=N/OCC(=O)NCc1ccccc1 65552498 VSMQJADVFXHPFV-AWEZNQCLSA-N 318.421 1.466 30 40 DDEB COc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)cc1Cl 7613192 ISUYYFZPWGEWIC-UHFFFAOYSA-O 310.805 1.433 30 40 DDEB N#Cc1ccccc1N1CCN(CC(=O)NC2CCCC2)CC1 69348707 JPYGKTRZNVXCEW-UHFFFAOYSA-N 312.417 1.739 30 40 DDEB C#CCOc1cccc(NC(=O)C(=O)NCc2nccs2)c1 72273331 VKSKFXANVMDACA-UHFFFAOYSA-N 315.354 1.410 30 40 DDEB N#Cc1cccc(Cl)c1N1CCC(CS(N)(=O)=O)CC1 75051118 QAVXJXUAKASDMJ-UHFFFAOYSA-N 313.810 1.717 30 40 DDEB CN1CCN(c2c(N)cc(C#N)n2Cc2ccc(F)cc2)CC1 225869383 HMSZLGZTAWBOFD-UHFFFAOYSA-N 313.380 1.881 30 40 DDEB COCCN1CCN(CCOc2ccc(C#N)cc2)C[C@@H]1C 69976713 CUEZQHRRLWEUIO-HNNXBMFYSA-N 303.406 1.590 30 40 DDEB CN(C)C[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21 585095426 XNFAOSQHRXIRQM-INIZCTEOSA-N 309.373 1.513 30 40 DDEB O=S1(=O)N=C(N(CCO)/N=C/c2ccco2)c2ccccc21 84574 HLBLNCBFYZSKQP-XNTDXEJSSA-N 319.342 1.057 30 40 DDEB Cc1c(NN=C2C=CC(=O)C=C2)c(=O)n(-c2ccccc2)n1C 102132361 VELKJHSPUMESEV-UHFFFAOYSA-N 308.341 1.947 30 40 DDEB Cc1nnc(CN(C)[C@@H]2CCN(C[C@H](C#N)CCC#N)C2)n1C 89735945 ZJYTYMZGTDMTEY-LSDHHAIUSA-N 315.425 1.073 30 40 DDEB Cc1ccc(C(N)=O)cc1NCC(=O)NC1(C#N)CCCC1 58190973 YPGBINKTNNARFF-UHFFFAOYSA-N 300.362 1.458 30 40 DDEB CN1CCc2c(C#N)c(NCc3cccnc3)n3cnnc3c2C1 13686362 HUCNCJAMIRXGTH-UHFFFAOYSA-N 319.372 1.596 30 40 DDEB N#CCc1ccc(NC(=O)C(=O)NCc2ccccc2CO)cc1 69813804 VORIVFLEFYOIPE-UHFFFAOYSA-N 323.352 1.500 30 40 DDEB C=CCNC(=O)N1CCC(C(=O)Nc2ccccc2O)CC1 8748516 DAEMBFYVYQYSCN-UHFFFAOYSA-N 303.362 1.938 30 40 DDEB C[C@@H]1CC[C@@H](CO)CN1S(=O)(=O)c1cccc(F)c1C#N 95454463 IMIZBWHHVSNQRG-GHMZBOCLSA-N 312.366 1.479 30 40 DDEB Cc1nnc(S)n(/N=C/c2ccccc2OCC#N)c1=O 408819147 ZTELMDLXNRIKSG-OVCLIPMQSA-N 301.331 1.020 30 40 DDEB CNC(=O)[C@@H]1CCCN1CCC(=O)Nc1ccccc1C#N 67744693 FLHVDISMJHSAND-AWEZNQCLSA-N 300.362 1.097 30 40 DDEB CCN=c1cc(C)nc(N2CCN(c3ccnc(C#N)c3)CC2)[nH]1 2086884557 KDLURYDGLSSRKI-UHFFFAOYSA-N 323.404 1.232 30 40 DDEB CC1(C)C[C@H]1C(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1065996014 XZYKYMAUDCYPQE-ZNMIVQPWSA-N 310.401 1.894 30 40 DDEB CC(C)(C)C(OC(=O)OC[C@@H]1CO1)OC(=O)OC[C@@H]1CO1 1676719 GPXXQSSHJFFOBT-IUCAKERBSA-N 304.295 1.463 30 40 DDEB C=C1[C@H](C(=O)NCc2ccco2)[C@H]1C(=O)NCc1ccco1 3206498 LZVGUTPYIFFHQM-KBPBESRZSA-N 300.314 1.607 30 40 DDEB O=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1CCS 20534495 PLEVCKYBPXXESP-UHFFFAOYSA-N 315.280 1.388 30 40 DDEB CCOC(=O)[C@@H]1CCCN([C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)C1 32758238 WRCARBYSLSPLSS-VBQJREDUSA-N 323.437 1.704 30 40 DDEB C#CC(C)(C)OC(=O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 53224744 VSBGTVQMBMNZPL-KGLIPLIRSA-N 314.385 1.222 30 40 DDEB C=CCNC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 113956854 FKBIJLJUNMDPID-VIFPVBQESA-N 318.345 1.422 30 40 DDEB N#Cc1ccc(NCCS(=O)(=O)Cc2ccccc2)nc1 44975887 VFWHOEHTYLANCX-UHFFFAOYSA-N 301.371 1.980 30 40 DDEB COC(=O)C1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1 12793189 SMEVVQJELUBBEB-UHFFFAOYSA-N 322.386 1.273 30 40 DDEB O=S(=O)(/N=C(\O)[C@@H]1COCCO1)c1ccc(Cl)cc1F 49135754 SNQITPICCBXMKZ-VIFPVBQESA-N 323.729 1.540 30 40 DDEB Cn1cccc1/C=C/C(=O)OCC(=O)NC1(C#N)CCCCC1 7814150 DIKSZOXQYPHAER-BQYQJAHWSA-N 315.373 1.924 30 40 DDEB C=C(Br)CNC(=O)c1ccc(=O)n(CCC)n1 49281256 SWNSVBLHOQAKBK-UHFFFAOYSA-N 300.156 1.292 30 40 DDEB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)OCC#N 6447252 MSZGTRUMDFGJPJ-JTQLQIEISA-N 302.377 1.118 30 40 DDEB N#Cc1cccc(CNC[C@]2(N3CCOCC3)CCSC2)c1 71825252 KHMXFKZETJLFQD-QGZVFWFLSA-N 317.458 1.856 30 40 DDEB C[C@@](C#N)(NC(=O)CN1CCC[C@H](c2ccn[nH]2)C1)C1CC1 72270617 KULQCUQASSTBJL-LRDDRELGSA-N 301.394 1.398 30 40 DDEB N#CC1(NC(=O)CN2CCC(c3cn[nH]c3)CC2)CCCC1 97203041 GWGSAUPOIGUYPZ-UHFFFAOYSA-N 301.394 1.542 30 40 DDEB COc1ccc(-c2nc(Cn3nc(C)c(C#N)c3N)no2)cc1 79065149 QASPNTZITLPZBC-UHFFFAOYSA-N 310.317 1.752 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)NC[C@](C)(O)CCC(C)C)c1 77929727 BALXVNXBHUATFD-GOSISDBHSA-N 316.401 1.910 30 40 DDEB C/N=C(/NC)N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1 97227445 FCDMGWBTFOAMBE-JTQLQIEISA-N 316.327 1.959 30 40 DDEB C[C@H]1CN(C(=O)CC#N)[C@@]12CCCN(c1ncnc3[nH]ccc13)C2 117620325 YAGUGWDMCPHBFF-YVEFUNNKSA-N 324.388 1.689 30 40 DDEB C[C@@H]1CCC(=O)C=CC(=O)O[C@H](C)CCC(=O)C=CC(=O)O1 255259333 PJHRIHGUXQTQLU-VXGBXAGGSA-N 308.330 1.674 30 40 DDEB biogenic CN(C)c1ncnc2c1CCN(C(=O)C1(C#N)CCCC1)CC2 1565548524 DNBSNYJUXBBACW-UHFFFAOYSA-N 313.405 1.554 30 40 DDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2cnccn2)CC1 32827714 OGXGOILSPVYXAU-UHFFFAOYSA-N 324.344 1.176 30 40 DDEB C=CCNC(=S)N/N=C1/CCS(=O)(=O)c2ccccc21 33369773 KPYDBASVKCOTRB-PTNGSMBKSA-N 309.416 1.218 30 40 DDEB N#Cc1cnc(SCC(=O)c2ccc3c(c2)CCO3)nc1N 23106269 RPBGVKSPBGISSY-UHFFFAOYSA-N 312.354 1.840 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)NCc3ccoc3)CC2)c1 47087628 QHULLUASYZKTCE-UHFFFAOYSA-N 311.345 1.578 30 40 DDEB Cn1cc(/C=C2\CSC/C(=C/c3cnn(C)c3)C2=O)cn1 58245400 KHALELAUCQUZLO-YJGGCFATSA-N 300.387 1.937 30 40 DDEB N#Cc1cccc(OCCN2CCO[C@H](Cn3cccn3)C2)c1 69386759 XRZKDDSSQRSGDJ-KRWDZBQOSA-N 312.373 1.535 30 40 DDEB Cc1ccc(C(=O)N[C@H](/C(O)=N/S(C)(=O)=O)C(C)C)cc1 48479045 WLYXFUFHQARKCS-LBPRGKRZSA-N 312.391 1.666 30 40 DDEB C=CCOc1ccc(C(=O)N[C@@H](C)C(=O)NCCC)cc1OC 18149806 NHQHTBNUKMTGPG-LBPRGKRZSA-N 320.389 1.905 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)Cc1ccc(F)cc1 7514622 SPGNPSVPAOUBQF-INIZCTEOSA-N 306.337 1.966 30 40 DDEB CCn1cc(C#N)c(=O)n(CCO[C@H]2CCCC[C@H]2C)c1=O 71793101 GLEWNIFEWOMRHL-OCCSQVGLSA-N 305.378 1.497 30 40 DDEB Cc1n[nH]c(S[C@@H]2CCN(c3sccc3C#N)C2=O)n1 96459434 WEWVVJYPFZAICE-SECBINFHSA-N 305.388 1.944 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H]1CCCn2ncnc21 97013466 XDCNINORPAUQAD-GFCCVEGCSA-N 317.374 1.272 30 40 DDEB N#CCC(=O)NCc1nc(-c2ccc(Br)cc2)n[nH]1 97163790 OZUQQCAHJPEOPT-UHFFFAOYSA-N 320.150 1.764 30 40 DDEB Cc1ncccc1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225803523 AXWOQWXJOQHVRB-LBPRGKRZSA-N 309.329 1.345 30 40 DDEB N#CC(C#N)[C@@H](c1ccccc1F)[C@H](C(N)=O)[n+]1ccccc1 12375258 GQQNDZYHZZXSMY-JKSUJKDBSA-O 309.324 1.587 30 40 DDEB C=CCNC(=S)N/C=C1/C(=O)N(c2ccccc2)N=C1C 17223586 HLRNHGDWPDZGCH-JLHYYAGUSA-N 300.387 1.943 30 40 DDEB O=C1CC[C@]23C[C@H](C=CC=C12)n1c(=O)n(-c2ccccc2)c(=O)n13 1618134 REWBQGXKDPADRT-UGSOOPFHSA-N 321.336 1.300 30 40 DDEB C#CCOc1ccc(CCNC(=O)CCn2cc(C)cn2)cc1 65593133 FEOLTECTWBNJCN-UHFFFAOYSA-N 311.385 1.953 30 40 DDEB COC[C@@H](C)n1c(C)cc(C(=O)Cn2cnc(C#N)n2)c1C 14143461 LZEUJQNJBSYUET-LLVKDONJSA-N 301.350 1.658 30 40 DDEB CS(=O)(=O)NCCCNc1ccc(C#N)cc1C(F)(F)F 77911602 UNNJIMZMHBDFHA-UHFFFAOYSA-N 321.324 1.928 30 40 DDEB Cc1ccc2nc(NC3=NCN(CCS)CN3)nc(C)c2c1 19330914 AFFXZMGFLUZYKW-UHFFFAOYSA-N 316.434 1.765 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2CC(Oc3cccnc3)C2)cc1 238944138 WGNWGUGSAPELFJ-UHFFFAOYSA-N 315.354 1.405 30 40 DDEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)c2ccc(F)cc2)c1=O 31455744 QOAXQCXPOIDWMW-UHFFFAOYSA-N 313.288 1.239 30 40 DDEB CN(Cc1ccc(C#N)cc1)c1cc(N2CCC[C@@H]2CO)ncn1 75128477 ORLIYFKSYYTZHS-MRXNPFEDSA-N 323.400 1.946 30 40 DDEB Cc1cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)n[nH]1 54148702 MSICDJQLXGXEQY-UHFFFAOYSA-N 323.400 1.938 30 40 DDEB C/C(=N\Nc1nnc(C)c(=O)[nH]1)c1ccc(-n2ccnc2)cc1 6210934 DIXBRZYCQSPCBA-VCHYOVAHSA-N 309.333 1.495 30 40 DDEB N/C(=N\c1cccc(/N=C(\N)c2cccnc2)n1)c1cccnc1 19701976 SBVWWPOQVCMLMM-UHFFFAOYSA-N 317.356 1.946 30 40 DDEB CCCc1noc(CN2CCN(c3ccc(C#N)cn3)CC2)n1 71821775 CVHJPNFHZWDZMO-UHFFFAOYSA-N 312.377 1.611 30 40 DDEB C#CC[C@H](NC(=O)[C@H](O)c1cc(Cl)cc(Cl)c1)C(N)=O 97230384 KNEQPKCVNRVSQV-WDEREUQCSA-N 315.156 1.020 30 40 DDEB C=CCNC(=O)[C@@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O 113941319 FZYHXSDJDZRRLC-SNVBAGLBSA-N 316.810 1.797 30 40 DDEB C/N=C(\NCC(C)C)NC[C@H](O)c1cc(OC)ccc1OC 73267889 LZNSEBLFOSNWRH-AWEZNQCLSA-N 309.410 1.558 30 40 DDEB COC(=O)C1=C(C)N/C(=N\C#N)N[C@@H]1c1ccc(OC)cc1 72467769 KBNZAVAKXFJFBJ-CYBMUJFWSA-N 300.318 1.213 30 40 DDEB CN/C(=N\S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 2709152 HTZXCOOAVVQPNG-UHFFFAOYSA-N 319.342 1.950 30 40 DDEB C=CCN(CC=C)S(=O)(=O)c1ccc(CNC(C)=O)s1 23260681 ZFAMBKPWGPNYMX-UHFFFAOYSA-N 314.432 1.747 30 40 DDEB CN(Cc1ccco1)C(=O)CSc1ncc(C#N)c(N)n1 23274120 SLDLBMNYYVOWIH-UHFFFAOYSA-N 303.347 1.274 30 40 DDEB CC1=NN(C(N)=S)C(=O)[C@H]1[C@H](c1ccccc1)C(C#N)C#N 4399816 QGDSBAZTFOEGPW-CHWSQXEVSA-N 311.370 1.511 30 40 DDEB C/C(=N\N=C1/N[C@@H]2CS(=O)(=O)C[C@@H]2S1)c1ccccc1 4595329 UFAUHRGKGMEZTM-BGAHDCEISA-N 309.416 1.269 30 40 DDEB N#Cc1ccnc(SC[C@H]2CN=C(N3CCOCC3)S2)c1 69705497 FYDCXWDWKMGZFR-GFCCVEGCSA-N 320.443 1.849 30 40 DDEB CN1CCC(N(C)C[C@@H](O)COc2ccc(C#N)cc2)CC1 9912023 ZTUOZWIWQZZLOI-MRXNPFEDSA-N 303.406 1.324 30 40 DDEB C=CCOC[C@H]1CN(Cc2scnc2C)Cc2nnn(C)c21 306137433 QWFLLACMRIHGNM-GFCCVEGCSA-N 319.434 1.882 30 40 DDEB N#Cc1cc(N)ccc1NCCc1ccc(S(N)(=O)=O)cc1 408712855 XBQYEKMFRVGQIK-UHFFFAOYSA-N 316.386 1.442 30 40 DDEB COc1ccc(CC/N=C(\N)Nc2ncccc2[N+](=O)[O-])cc1 225241219 IJHQBPMGSWIWMD-UHFFFAOYSA-N 315.333 1.968 30 40 DDEB C=CCOC[C@@H]1CN(C(=O)c2ccnnc2)Cc2ccnn2C1 96189027 OSLKCJFZRFSFLH-CYBMUJFWSA-N 313.361 1.148 30 40 DDEB N=C(N/N=C\c1ccc(O)cc1)C(=N)N/N=C\c1ccc(O)cc1 104369776 WPZNUCNQTDZZEK-QJUDHZBZSA-N 324.344 1.600 30 40 DDEB N#CCOc1ccc2ccccc2c1C=C1C(=O)NC(=O)NC1=O 408926397 NFHNHAZPRZTLCB-UHFFFAOYSA-N 321.292 1.492 30 40 DDEB C=CCN(Cc1cccc(OC)c1OC)S(=O)(=O)N(C)C 6757535 CUWYCLVVYKDTGM-UHFFFAOYSA-N 314.407 1.498 30 40 DDEB COCCS(=O)(=O)/N=C(\O)[C@H]1C[C@H]1c1cccc(C#N)c1 83147682 LFOQFLFYRSFPFF-STQMWFEESA-N 308.359 1.594 30 40 DDEB O=C(NCC#Cc1ccc(C(F)(F)F)cc1)[C@H]1C[C@H]1C(=O)O 96479920 VXXVQUSIAAMAMG-NWDGAFQWSA-N 311.259 1.894 30 40 DDEB N#Cc1ccc(F)cc1CN1CCC(CS(N)(=O)=O)CC1 89992304 IXUXMVQUUDJWQG-UHFFFAOYSA-N 311.382 1.198 30 40 DDEB Cn1cc([C@H]2CN(c3ccc([N+](=O)[O-])c(C#N)c3)CCO2)cn1 97379162 QNIBHDKHEJISSC-OAHLLOKOSA-N 313.317 1.778 30 40 DDEB C=C(C)COCCNC(=O)N1CCC(O)(C(F)(F)F)CC1 96491936 PIKXIANFOBLMRI-UHFFFAOYSA-N 310.316 1.678 30 40 DDEB C=CCNC(=O)N[C@@H](C)c1ccc(N2CCN(C)CC2)cc1 56898587 AZFUFPMYCDNJBA-AWEZNQCLSA-N 302.422 1.985 30 40 DDEB CNC[C@H]1CCCN(S(=O)(=O)c2cc(C#N)ccc2C)C1 70430865 XJUSQDFXEBAWBZ-CQSZACIVSA-N 307.419 1.487 30 40 DDEB C#CCN(CC(F)(F)F)S(=O)(=O)c1cncc(Cl)c1 96484379 FRKSEUPYHHSROM-UHFFFAOYSA-N 312.700 1.921 30 40 DDEB CCOC(=O)COc1ccc(/C=N/n2c(C)nnc2S)cc1 6385666 HEHPMRNOGULCGU-OVCLIPMQSA-N 320.374 1.699 30 40 DDEB C[C@@H](C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)n1cncn1 27578593 YWOGDIHRDAEBTL-AWEZNQCLSA-N 324.388 1.055 30 40 DDEB N#Cc1ccc(CNC(=O)N2CCN(c3cnccn3)CC2)cc1 46043116 WINACOUTQSABSM-UHFFFAOYSA-N 322.372 1.380 30 40 DDEB COc1cccc(C2=C(C(=O)/C=C/N(C)C)N3C=CO[C@H]3N2)c1 100016125 HXESDKQQTOCBIV-OZSKJFCKSA-N 313.357 1.698 30 40 DDEB C=C(C)Cn1c(N2CCCC[C@H]2C)nc2c1c(=O)[nH]c(=O)n2C 527402 CVIXQJJDIFEYMV-LLVKDONJSA-N 317.393 1.378 30 40 DDEB C#CCN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O 12378675 VXOBUURJVCGZEA-XFFZJAGNSA-N 304.283 1.970 30 40 DDEB C=CCn1c(N2C[C@@H](C)C[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C 1255770 VMWZXFVDVOPTNV-QWRGUYRKSA-N 317.393 1.092 30 40 DDEB CC[C@H]1CN(Cc2cc(C#N)ccc2F)CCN1C[C@H](C)O 106906765 XZIUFPYWNSGKGJ-BBRMVZONSA-N 305.397 1.974 30 40 DDEB CCn1cc(C#N)c(=O)n(Cc2nc3ccccc3nc2C)c1=O 44894695 LJOFVLHGAJKCHI-UHFFFAOYSA-N 321.340 1.202 30 40 DDEB N#Cc1ccccc1OCC(=O)N1CCN(c2cnccn2)CC1 44895564 DAUYNGQYYANKEH-UHFFFAOYSA-N 323.356 1.076 30 40 DDEB CC(C)CNC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 3334336 ARMIQOGFKACXET-UHFFFAOYSA-N 317.345 1.468 30 40 DDEB CC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)[C@@H]2C[C@@H]2C)cc1 48491747 YAFZUUIKUWDDPQ-TVQRCGJNSA-N 310.375 1.624 30 40 DDEB Cc1noc(CC/C(O)=N/S(=O)(=O)Cc2ccccc2)n1 85981523 ADVZJJXPBNJJKI-UHFFFAOYSA-N 309.347 1.797 30 40 DDEB CN(C)C(=NCCCC(=O)N1CCc2ccccc2C1)N(C)C 195535130 PUDWLVJHWHWDJL-UHFFFAOYSA-N 316.449 1.831 30 40 DDEB C=CCN1CCN(C(=O)N2CCOCC2)Cc2cccnc21 96198901 QXGODNZZVMZGSN-UHFFFAOYSA-N 302.378 1.342 30 40 DDEB CN(C)C(=O)CN1CCC2(CC1)CN(CC#N)c1ccccc12 96078844 SUKOYTLRQFWVCC-UHFFFAOYSA-N 312.417 1.452 30 40 DDEB COc1ccccc1[C@@H]1[C@@H](C#N)C(=O)NC(=O)[C@H]1[n+]1ccccc1 248184673 GVAIGTJKDAOBME-BMFZPTHFSA-O 322.344 1.104 30 40 DDEB CO[C@]1(CNC(=O)C(=O)Nc2ccccc2C#N)CCSC1 96097721 KQWINVICHAQMJT-HNNXBMFYSA-N 319.386 1.135 30 40 DDEB Cn1nnc([C@H](O)C/N=C\c2ccc(Br)cc2)n1 5670097 KXINNRZUBJUMGV-YRVKEHPISA-N 310.155 1.125 30 40 DDEB C/C(=N\OCC(N)=O)c1ccc(S(=O)(=O)C2CCCC2)cc1 46487335 AXZJNWYYLJQGCP-GZTJUZNOSA-N 324.402 1.629 30 40 DDEB C/N=C1\S[C@@H](CC(=O)Nc2cccc(C(=O)O)c2)C(=O)N1C 12379018 BLYIEBDUBABEFW-PQJBRBTKSA-N 321.358 1.273 30 40 DDEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)NC(=O)[C@H]12 1642190 JVMNCBOYLZFJBX-IOSXPMGOSA-N 303.317 1.519 30 40 DDEB N#Cc1cnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(Cl)c1 68658375 MKDCFQDCFHNBPO-ZDUSSCGKSA-N 320.780 1.434 30 40 DDEB C=CCN1CC2=C(C1=O)[C@H](c1ccc(F)cc1)NC(=O)N2C 4345048 LSSWVNQJOMOPJX-AWEZNQCLSA-N 301.321 1.804 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1ccc(F)c(F)c1 69350360 KWBOAODQGIGLDR-UHFFFAOYSA-N 304.318 1.516 30 40 DDEB N#Cc1cccnc1NC[C@H]1CCN(Cc2nnnn2C2CC2)C1 65523355 HKCUUVNHGYYUOA-GFCCVEGCSA-N 324.392 1.209 30 40 DDEB CNC(=O)COc1ccc(C/N=C(/N)NCc2ccco2)cc1 71853294 DWFYOWWTWGQGIX-UHFFFAOYSA-N 316.361 1.009 30 40 DDEB CC/N=C(/NCCC1CCN(C(C)=O)CC1)NCC1(C)COC1 97021907 DSRLTQDRHYXMAS-UHFFFAOYSA-N 324.469 1.227 30 40 DDEB C=CCOc1cc(OC)ccc1C=C1C(=O)NC(=S)NC1=O 408871034 VDKTWIQJDXQQRZ-UHFFFAOYSA-N 318.354 1.174 30 40 DDEB C[C@H](C(=O)[C@@H](C#N)C(=O)Nc1ccccn1)N1CCCCCC1 123952881 ABKPNHQZTRHZCB-ZIAGYGMSSA-N 314.389 1.993 30 40 DDEB CCOC(=O)[C@H](C#N)[C@@]1(CC(C)=O)C(=O)Nc2ccccc21 39379264 MUDZVILCOKQVAP-LRDDRELGSA-N 300.314 1.558 30 40 DDEB CCn1nc(C)c(/C=C/C(=O)c2c(O)[nH]c(=O)sc2=O)c1C 36621289 PWXRVVSIRCXCPC-AATRIKPKSA-N 321.358 1.232 30 40 DDEB C/N=C(/NCCC1=CCOCC1)NCCc1ccn(C(C)C)n1 96484226 BTSGIMRJUAXQLV-UHFFFAOYSA-N 319.453 1.908 30 40 DDEB CSCc1nnc(SCC(=O)NC2(C#N)CCCC2)o1 49458763 JXKLWRSUNJNFSD-UHFFFAOYSA-N 312.420 1.977 30 40 DDEB CC(C)CN(C(=O)CSc1ncc(C#N)c(N)n1)C1CC1 53548588 AXUHCRSPRRBYHM-UHFFFAOYSA-N 305.407 1.670 30 40 DDEB CCOC(=O)NC(=O)/C(=N\Nc1ccc(Cl)cc1)C(C)=O 100326901 ODJAHYQAIZKWGM-BOPFTXTBSA-N 311.725 1.970 30 40 DDEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1 8300015 HAINWBHVXPCFIH-SOUVJXGZSA-N 306.431 1.861 30 40 DDEB biogenic,in-vitro C=CCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1ccccc1 9667521 SPIIJJOMOBPPHB-NJERVBSYSA-N 310.400 1.881 30 40 DDEB C#CCNC(=O)N(C)CCCOc1cccc(S(C)(=O)=O)c1 57776504 BTBIBYVMRCGZMC-UHFFFAOYSA-N 324.402 1.134 30 40 DDEB CCCS(=O)(=O)N1CCN(c2ccc(C#N)cc2F)CC1 58289824 RYGWPYOHSJVEFB-UHFFFAOYSA-N 311.382 1.559 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(C2CC2)n1C 6849782 YXDFNCQTJJUPGX-AWEZNQCLSA-N 307.423 1.839 30 40 DDEB COc1cncc(N2CCN(CC(C)(C)CCC#N)CC2)n1 93477560 IFUADOWIFBVRTD-UHFFFAOYSA-N 303.410 1.937 30 40 DDEB CCOCCC(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 72284717 JLIPPPYLIAKXOK-INIZCTEOSA-N 301.390 1.650 30 40 DDEB N#CCCN(CC1CC1)C(=O)[C@@H]1CCCN(C(=O)C2CC2)C1 89598084 KSFRCMRAGIZEHX-OAHLLOKOSA-N 303.406 1.787 30 40 DDEB C=CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OC 408701365 WTHXCHVDDNFHSC-UHFFFAOYSA-N 324.402 1.396 30 40 DDEB CC#C[C@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@H]1C)C1=CCCC1 5601247 UCTOEHTYBBRGKA-QANKJYHBSA-N 303.402 1.877 30 40 DDEB N#Cc1ccc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)cc1 1888875973 XGALIPBIEOQSDL-ZDUSSCGKSA-N 305.403 1.609 30 40 DDEB CSc1ncc(C#N)c(N2CC[C@H](C(=O)NC(C)(C)C)C2)n1 1889068110 PQHGIPIJQJRVGA-JTQLQIEISA-N 319.434 1.811 30 40 DDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2 8300764 QBHFAJCHODAAKW-KCQAQPDRSA-N 312.369 1.489 30 40 DDEB biogenic,in-vitro C[C@@H](CC#N)NC(=O)c1ccc2c(=O)n(C)c(S)nc2c1 104088198 YPYRTEFICMFGFB-QMMMGPOBSA-N 302.359 1.254 30 40 DDEB COCc1ccc(/C(O)=N/S(=O)(=O)c2cccnc2)cc1 42321679 QXBZSBATUPOWCG-UHFFFAOYSA-N 306.343 1.922 30 40 DDEB CN(C)Cc1nc2sc3c(c2c(=O)n1CC#N)CCCC3 56681411 FSNJSRRRTNDNDS-UHFFFAOYSA-N 302.403 1.922 30 40 DDEB NC(=O)c1ccc[n+](CC(=O)NCc2ccc(Cl)cc2)c1 1727015 PPNDSNFTAGETCU-UHFFFAOYSA-O 304.757 1.043 30 40 DDEB NC(=O)c1ccc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)c1 3591839 HRDPTEZRZHJZGJ-UHFFFAOYSA-O 322.291 1.313 30 40 DDEB CCCCCn1c(N/N=C(/C)CC)nc2c1c(=O)[nH]c(=O)n2C 4737275 GZBZXWILWAWGQS-ZDLGFXPLSA-N 320.397 1.811 30 40 DDEB C/N=C1/S/C(=C/c2cc(OC)c3c(c2)OCO3)C(=O)N1C 408929770 NWJXWJDUWOTYCF-ZDQSRFTLSA-N 306.343 1.956 30 40 DDEB CCc1noc(CN(C)[C@H](C(=O)OC)c2cccc(C#N)c2)n1 83170344 YUFJVUITIXTUCB-HNNXBMFYSA-N 314.345 1.850 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)NCc2cccc(OC)c2O)c1 77837706 UMLUAECKIRRSBT-UHFFFAOYSA-N 324.336 1.637 30 40 DDEB N#C[C@@]12C(N)=N[C@@]3(OCCS3)[C@]1(C#N)[C@H]2Cc1ccccc1 55246610 YIISYQKFFXJCTR-LCGIIJARSA-N 310.382 1.667 30 40 DDEB CO[C@@H]1[C@H]2C[C@@H]3CN(S(=O)(=O)CC4(C#N)CCCC4)[C@@H]1[C@H]3C2 329069666 NABOKLNEPMRNQV-XPABHHOTSA-N 324.446 1.755 30 40 DDEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc1 226157005 OAMIMFSANFVIFG-MIYOKWNFSA-N 317.348 1.945 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)N[C@@H]2C[C@@H](OCC)C2(C)C)c1 96416135 BXGULTXDJXVSOW-HUUCEWRRSA-N 314.385 1.926 30 40 DDEB C[C@H]1CN(C(C)(C)C/N=C(\N)NCc2ccco2)C[C@H](C)O1 65503103 SXLCTBVODLRAEE-STQMWFEESA-N 308.426 1.572 30 40 DDEB Cc1c(CN[C@@H]2CCCN(c3cccnn3)C2)cc(C#N)n1C 105905146 HEEHRKKLUIHJCT-OAHLLOKOSA-N 310.405 1.754 30 40 DDEB Cc1cccc2nc(CSc3ncc(C#N)c(N)n3)cc(=O)n12 6547527 PLTSPZSOUJOZJJ-UHFFFAOYSA-N 324.369 1.539 30 40 DDEB C/C(=N\NS(=O)(=O)c1ccc(N)cc1)c1ccccc1O 104326839 BQHQQDLJQRYXAE-MHWRWJLKSA-N 305.359 1.677 30 40 DDEB C#CCN1CCC(C(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)OC)CC1 102746733 ZYHAXGMKDOVHKI-JONQDZQNSA-N 318.417 1.036 30 40 DDEB C#CCNC(=O)CN(CC(=O)OC)Cc1ccc(Cl)cc1 52864235 ZEMWPTUWWFHAEZ-UHFFFAOYSA-N 308.765 1.064 30 40 DDEB C[C@@](C#N)(NC(=O)CNc1cccc2c1OCCO2)C1CC1 55894013 MJNVFTPYYHKFJB-INIZCTEOSA-N 301.346 1.678 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2CCCn3ncnc32)cc1Cl 69558146 WTGDJZVBKHHULF-UHFFFAOYSA-N 323.765 1.402 30 40 DDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1OC 92464018 YBGVKVCVUWQWHN-UHFFFAOYSA-N 319.766 1.610 30 40 DDEB CCCN1CNC(=Nc2nc(C)c3cccc(OC)c3n2)NC1 8997446 WYZZUUYSNLXTJH-UHFFFAOYSA-N 314.393 1.754 30 40 DDEB C[C@@H]1Cc2c(nc(Cl)c(C#N)c2C#N)C([N+](=O)[O-])([N+](=O)[O-])C1 19332917 WTAVRBKZKGUDNC-ZCFIWIBFSA-N 321.680 1.767 30 40 DDEB Cc1ccn(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])c(=O)c1C#N 97141174 FPYVXEGSMBSPME-UHFFFAOYSA-N 312.285 1.084 30 40 DDEB C[C@H]1CN(CCS(=O)(=O)c2cccc(C#N)c2)[C@H](C)CO1 95435859 HVLVNIZPEGIADP-OLZOCXBDSA-N 308.403 1.441 30 40 DDEB C=CCNC(=O)C1CCN(c2nnnn2-c2ccccc2)CC1 35312042 XRVWPJAXESEHIH-UHFFFAOYSA-N 312.377 1.181 30 40 DDEB C[C@@H](C#N)CNC(=O)c1ccc(CN2CCN(C)CC2)cc1 96427211 ISZMYCSCUWPPNL-AWEZNQCLSA-N 300.406 1.323 30 40 DDEB C=CCN1CCN(C)C2(CCN(C(=O)c3ccco3)CC2)C1=O 96050063 XGMPUAVCZMHJFR-UHFFFAOYSA-N 317.389 1.214 30 40 DDEB CN(C)c1nccc(N2CCN(c3cnccc3C#N)CC2)n1 94164301 ZYXAJFPNLBBOMV-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB C=CCNC(=S)N/N=C/c1ccc(OC)c(OC)c1OC 6181702 DXDJBEQCQDONJT-CXUHLZMHSA-N 309.391 1.696 30 40 DDEB COC(=O)/C(C(C)=O)=C(\OC(C)=O)c1ccc(OC)c(OC)c1 1608101 KJIVJFRJSQQQAE-PFONDFGASA-N 322.313 1.740 30 40 DDEB CC/N=C(/NCCC(=O)NC1CCCC1)NCc1ccco1 75127718 HPRSPWXFTSIMFQ-UHFFFAOYSA-N 306.410 1.784 30 40 DDEB C=CCN1C(=O)C(=O)N(Cc2cccc(OC(C)C)c2)C1=O 48235023 BLFBFKUKMDPITJ-UHFFFAOYSA-N 302.330 1.951 30 40 DDEB CN(C)C(=O)CCN1CC[C@@H](CNc2ncccc2C#N)C1 65474123 SUCXTXKZRSFUOE-ZDUSSCGKSA-N 301.394 1.165 30 40 DDEB CC[C@@](C)(NC(=O)COc1ccc(C#N)cc1OC)C(=O)OC 65586001 GRDRVJBQCXUGIE-MRXNPFEDSA-N 320.345 1.404 30 40 DDEB Cc1oc(CO)cc1C(=O)OCC(=O)Nc1sccc1C#N 9497513 RGHXSSGOSBZJQT-UHFFFAOYSA-N 320.326 1.809 30 40 DDEB CNc1cc(N2CCC[C@H]2CNc2ncccc2C#N)ncn1 71859436 LHIGGZIVEQCMAC-ZDUSSCGKSA-N 309.377 1.866 30 40 DDEB COc1c(Cl)cc(Cl)cc1/C=N/NC(=N)N[N+](=O)[O-] 408735750 WPAMCFVRDQFLSO-YIXHJXPBSA-N 306.109 1.642 30 40 DDEB N#Cc1cc(F)c(N2CCC[C@H]2C(=O)N2CCOCC2)c(F)c1 96453421 PGKVNTLUEUVIKL-AWEZNQCLSA-N 321.327 1.664 30 40 DDEB N#CCCN(C(=O)Cn1cnc(C#N)c1C#N)c1ccccc1F 97379823 HHBLHJDPJOVXJH-UHFFFAOYSA-N 322.303 1.712 30 40 DDEB C[C@@H](NC(=O)CCc1ccc(C#N)cc1)c1nnc2n1CCC2 44934585 GSQKIRCVWVVNPP-GFCCVEGCSA-N 309.373 1.906 30 40 DDEB C=CCO[C@H](C)C(=O)N1CCN(C[C@H](O)c2ccccc2)CC1 71863732 NBXVSJLBVIBLKK-WBVHZDCISA-N 318.417 1.455 30 40 DDEB COc1ccccc1[C@@H]1[C@H](C#N)C(=O)NC(=O)[C@@H]1[n+]1ccccc1 5017827 GVAIGTJKDAOBME-NUEKZKHPSA-O 322.344 1.104 30 40 DDEB C=CCN1CCO[C@H]2CN(C(=O)CN(C)C(C)C)CC[C@@H]2C1 1565547802 XRNVHDCPHOXQQJ-CVEARBPZSA-N 309.454 1.062 30 40 DDEB C=CCNC(=O)c1nc(COc2ccc3c(c2)OCO3)no1 20715255 PWVOKRQRWZIEFQ-UHFFFAOYSA-N 303.274 1.293 30 40 DDEB CN1N=C(C(=O)Nc2sc3c(c2C#N)CCC3)CCC1=O 57650243 TXBUXPSHHUGVJK-UHFFFAOYSA-N 302.359 1.655 30 40 DDEB C#Cc1cccc(NC(=O)CNC(=O)/C=C/c2cnn(C)c2)c1 58201783 SPPBQSPMRVDRJG-BQYQJAHWSA-N 308.341 1.170 30 40 DDEB C#CCOc1ccc(CCNC(=O)[C@H](C)OCCOCC)cc1 58393483 XIINTTJOZWOECL-HNNXBMFYSA-N 319.401 1.799 30 40 DDEB C=CCNC(=O)CSc1nc2ccccc2c(=O)n1CC 5018019 YMJIFOCBSTYJAO-UHFFFAOYSA-N 303.387 1.811 30 40 DDEB CCN(/N=C/c1cccc(Cl)c1)c1cc(=O)n(C)c(=O)[nH]1 4703198 CLFYVIYARCMMJY-CXUHLZMHSA-N 306.753 1.587 30 40 DDEB C#CC[C@H](NC(=O)[C@H](C)c1ccc(Br)cc1)C(N)=O 97032282 ZAZRWYXFEAQRKV-SKDRFNHKSA-N 323.190 1.546 30 40 DDEB N#CC1(C(=O)NCc2ccc(-c3nnn[nH]3)cc2)CCCCC1 71896255 DJURSUWUXDIZRC-UHFFFAOYSA-N 310.361 1.957 30 40 DDEB CN(CCOc1cccc(C#N)c1)c1ncnc2nc(N)ccc12 95976688 BSMKNHSLHMVVNS-UHFFFAOYSA-N 320.356 1.994 30 40 DDEB CC/N=C(/NC[C@@H]1CN(C)CCN1C)N1C[C@H]2CC=CC[C@H]2C1 88860379 YKPDKOQUGLYCHA-IXDOHACOSA-N 319.497 1.096 30 40 DDEB Cn1cc(-c2ccc(NC(=O)NCC3(C#N)CCC3)nn2)cn1 557116529 HTIRIKJMMMWLOX-UHFFFAOYSA-N 311.349 1.692 30 40 DDEB C=CCO[C@@H](C)C(=O)N1CCS(=O)(=O)C[C@H]1c1ccccc1 72288502 KADNDEKLNUWVNX-ZFWWWQNUSA-N 323.414 1.576 30 40 DDEB CC(=O)O[C@]1(C#N)C[C@@H]2O[C@H]1[C@@H]1[C@@H]2N=NN1C(=O)OC(C)(C)C 5664649 PVBCASQFYFFREH-KKSJPVRNSA-N 322.321 1.338 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@H]1c1ccc(C)cc1 19208984 HWGIDDIKIVEGIS-AWEZNQCLSA-N 303.314 1.754 30 40 DDEB CC(=O)OC[C@@H]1O[C@@H](c2ccccc2)C/C(=N/O)[C@H]1OC(C)=O 5518428 DANCIJGQPXXCDT-QKRZRHNYSA-N 321.329 1.842 30 40 DDEB CN(C)c1ccnc(N2CCN(c3ncccc3C#N)CC2)n1 301694704 PALUOCHBCWFRBY-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB N#Cc1ccc(CN2CCCN(C(=O)[C@H]3CCCO3)CC2)cc1 28690847 LBOKBKJCJCCBEC-QGZVFWFLSA-N 313.401 1.772 30 40 DDEB CN1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101318879 ITCAHTZWZGJDRC-DLUIAHABSA-N 310.400 1.027 30 40 DDEB CCOC(=O)CN(CC(C)C)S(=O)(=O)c1cccc(C#N)c1 41629699 ABSSMMQPDXGEQK-UHFFFAOYSA-N 324.402 1.768 30 40 DDEB Cc1cc(NC(=O)[C@@H](C)SC/C(O)=N/c2ncn[nH]2)no1 23142976 LIBGBLOBSNUDOD-SSDOTTSWSA-N 310.339 1.450 30 40 DDEB CN(C)C(=O)COc1cccc(C(=O)/C=C/c2csnn2)c1 58209317 PHAWHHLABGIJSA-VOTSOKGWSA-N 317.370 1.901 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)Cn1cccc(C(F)(F)F)c1=O 58223776 YGKRYDHIURDMIV-JTQLQIEISA-N 315.295 1.875 30 40 DDEB C=CCn1c(S[C@H]2CCOC2=O)nc2ccccc2c1=O 8282490 AFXQFQYNOJPBDS-LBPRGKRZSA-N 302.355 1.990 30 40 DDEB C=CCNS(=O)(=O)c1ccc(NC(=O)NCC(C)C)cc1 408584381 OYUWRDLGFZSBOE-UHFFFAOYSA-N 311.407 1.928 30 40 DDEB Cn1c(NCC2(c3ccccc3)CCC2)c(C#N)c(=O)n(C)c1=O 14303762 QZCQOYYALNYXOA-UHFFFAOYSA-N 324.384 1.489 30 40 DDEB CCNC(=S)N/N=C1/C(=O)N(CC(C)C)c2ccccc21 18159175 UMEGTHZEZILLKC-GHRIWEEISA-N 304.419 1.877 30 40 DDEB CC(C)[C@@H](NC(=O)C#Cc1ccccc1)C(=O)N1CCOCC1 84367988 OLLLTNJLNBCLPO-QGZVFWFLSA-N 314.385 1.038 30 40 DDEB C[C@@H]1CCCN(CCNc2ccc(S(N)(=O)=O)cc2C#N)C1 95407767 LIJXSPZORBUHHL-GFCCVEGCSA-N 322.434 1.349 30 40 DDEB C=CCN1CC[C@@H](Sc2ncc(C(=O)OCC)c(N)n2)C1=O 225570014 RHLINXUXSFLFIE-SNVBAGLBSA-N 322.390 1.115 30 40 DDEB COC(=O)[C@H](CSCc1ccc(F)c(C#N)c1)NC(C)=O 252489566 JTOKAHIHIDFCIU-ZDUSSCGKSA-N 310.350 1.608 30 40 DDEB N#Cc1ccc(N2C[C@@H]3OCCN(C[C@H]4CCCO4)[C@@H]3C2)cc1 253614229 BGLNWXMKRUKQJK-KURKYZTESA-N 313.401 1.627 30 40 DDEB O=C1C(c2ccccc2)=C(O)[C@@](O)(C(=O)c2ccccc2)[C@@H]1O 1549184260 NUYFXLHCULYYAG-MSOLQXFVSA-N 310.305 1.513 30 40 DDEB O=C(c1ccco1)N1CCN(/C=C/C(=O)C(F)(F)F)CC1 3230731 YAFPGPNICARCLZ-ONEGZZNKSA-N 302.252 1.683 30 40 DDEB N=C(N/N=C\c1ccc(O)cc1)C(=N)N/N=C/c1ccc(O)cc1 104369780 WPZNUCNQTDZZEK-KFSYKRRRSA-N 324.344 1.600 30 40 DDEB N#Cc1nc2c(C#N)c(N)n(Cc3ccc(F)cc3)c2nc1C#N 938947 HRIJUCDLARQZII-UHFFFAOYSA-N 317.287 1.816 30 40 DDEB C=CCSc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1 69529429 MSYZNDMIHMRZTA-LBPRGKRZSA-N 310.423 1.572 30 40 DDEB CC(C)C/N=C1/SCC(c2ccc(O)c(C(N)=O)c2)=NN1C 96924924 LWLLBQMPOBFHGB-BMRADRMJSA-N 320.418 1.886 30 40 DDEB N#Cc1ccc(F)c(CNC(=O)N[C@H]2CCCCNC2=O)c1 76066446 VDGUSGXAJLAVEW-ZDUSSCGKSA-N 304.325 1.165 30 40 DDEB C=CCOc1ccccc1C(=O)N1CCC[C@@H](S(C)(=O)=O)C1 95943057 XMZGEABVHIWSTB-CYBMUJFWSA-N 323.414 1.901 30 40 DDEB Cc1cc(N2CCCC2)nc(NCCN2CCOCC2)c1C#N 71283509 PRRSEOSWMNJPQQ-UHFFFAOYSA-N 315.421 1.606 30 40 DDEB N#Cc1ccc(CN2CCN(c3ccc(C#N)c(N)n3)CC2)cc1 567486636 PKJNHAAMOCPXJU-UHFFFAOYSA-N 318.384 1.729 30 40 DDEB C=CCN(CCO)C(=O)c1cn(-c2cccc(Cl)c2F)nn1 96494435 JVUHQXPESSHTBP-UHFFFAOYSA-N 324.743 1.680 30 40 DDEB COc1ccccc1OCC#CCNC(=O)[C@@H]1CCCN(C)C1 90610347 ULNNYRJQZLXAMC-OAHLLOKOSA-N 316.401 1.535 30 40 DDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(CC2CC2)CC1 55668596 XFSJUQBXQGWDTB-AWEZNQCLSA-N 313.401 1.880 30 40 DDEB CCNC(=S)N/N=C/c1cc([N+](=O)[O-])cc(OCC)c1O 5979470 YLYBOHULBODKHO-VGOFMYFVSA-N 312.351 1.517 30 40 DDEB C=CCNC(=O)[C@@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O 13715088 YEIRSCDQHSLQFH-CYBMUJFWSA-N 314.382 1.673 30 40 DDEB N#Cc1ccc(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1 6790040 CWTCFPKNDLTISQ-UHFFFAOYSA-N 322.303 1.990 30 40 DDEB C[C@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O 100096200 ZGJJMIGIWNLDBB-MAQMMGONSA-N 306.325 1.172 30 40 DDEB Cn1c(=O)c(C#N)cn(Cc2ccc(Cl)c(Cl)c2)c1=O 481051 HLRFJNSSHGIAMT-UHFFFAOYSA-N 310.140 1.774 30 40 DDEB Cc1nn(CC(=O)Nc2sccc2C#N)c(C)c1[N+](=O)[O-] 7391494 CWAXJWNVMIYCGP-UHFFFAOYSA-N 305.319 1.980 30 40 DDEB CCOC(=O)[C@@H]1[C@H](C(C)C)[C@]2(C#N)C(=N)O[C@]1(C)C2(C#N)C#N 102982808 ATIXZNRVXNYSEC-KFYUAXIPSA-N 314.345 1.761 30 40 DDEB C/N=C1/S[C@H](CC(=O)NCCc2ccccc2)C(=O)N1C 105789566 XEXUDGUZYYTKJO-IUDBQGPFSA-N 305.403 1.295 30 40 DDEB COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)c2ccc(F)cc2)c1 24830191 KLOVOZXEZRRXPJ-AWEZNQCLSA-N 316.288 1.379 30 40 DDEB CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C#N)c2)C1 58026272 XCHPMSYRIABKJX-ZDUSSCGKSA-N 321.402 1.558 30 40 DDEB CC[C@H]1CN(CCOc2cccc(C#N)c2)CCN1C[C@H](C)O 106841111 MOAOSJHPORIZHK-RDJZCZTQSA-N 317.433 1.714 30 40 DDEB CCOc1ccc(/C=N/N2C(=O)N[C@](C)(CC)C2=O)c(O)c1 3308369 WTFCMTGAYHCVJQ-INQNZLQJSA-N 305.334 1.845 30 40 DDEB CN(Cc1ccccc1)C(=O)CN/C(N)=N/Cc1ccco1 58064498 OLOFCMJWNWAQDR-UHFFFAOYSA-N 300.362 1.343 30 40 DDEB C=CCNC(=O)CN1CCCN(Cc2ccc(C#N)cc2)CC1 39935986 IRGQESCSXGDFMR-UHFFFAOYSA-N 312.417 1.368 30 40 DDEB Cc1cnn(CCC(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1 71819842 KXIAENTXJFHDNQ-UHFFFAOYSA-N 324.388 1.197 30 40 DDEB C/N=C(/NCCCOC)NCc1cccc(OCCOC)c1 95350532 JRFDBIPQIPIHBU-UHFFFAOYSA-N 309.410 1.413 30 40 DDEB C/N=C(/NCCCOCCOC)NCCOc1cccc(C)c1 95397535 YYMCEJWCDXNJGO-UHFFFAOYSA-N 323.437 1.592 30 40 DDEB Cn1cccc1C(=O)CN1CCN(c2cc(C#N)ccn2)CC1 95948933 CCHMKGUPXFFNHE-UHFFFAOYSA-N 309.373 1.297 30 40 DDEB Cc1nn(C)c(C)c1CN1CCN(C(=O)C(C)(C)C#N)CC1 89505844 ZHVUDFYUKPYDIH-UHFFFAOYSA-N 303.410 1.231 30 40 DDEB C=CCn1c(C)cc(C(=O)CN2C(=O)NC3(CCC3)C2=O)c1C 89575744 KFXFGWFUWYZBCP-UHFFFAOYSA-N 315.373 1.948 30 40 DDEB COC[C@](C)(CC(=O)OC)NCCOc1cccc(C#N)c1 75105694 IKJNQPNGBNVMGT-INIZCTEOSA-N 306.362 1.495 30 40 DDEB CCOC(=O)Cn1nnnc1/N=C/c1ccc(N(C)C)cc1 33840299 FYNKYGQHYLXVFT-OQLLNIDSSA-N 302.338 1.053 30 40 DDEB CC(=O)C1=C(C)N(N)C(=S)N[C@H]1c1ccc(N(C)C)cc1 408731701 PHOALDHIVMXUMV-AWEZNQCLSA-N 304.419 1.721 30 40 DDEB O=C(O)C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccc(Cl)cc1 95920177 MQQKZVDOTWVPQD-JTQLQIEISA-N 320.732 1.271 30 40 DDEB Cc1cccc(OC[C@@H](O)CNC(=O)C2(C#N)CCCC2)c1 96461811 KKBCJCORDMUKBF-AWEZNQCLSA-N 302.374 1.935 30 40 DDEB CCN(C)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OC 169810077 UIOAGVLPYZEDJY-UHFFFAOYSA-N 320.198 1.624 30 40 DDEB CC1=NN(CN2CCCCC2)C(=O)/C1=N\Nc1cccc(O)c1 13408168 BXBIXGYDLLECLL-SDXDJHTJSA-N 315.377 1.822 30 40 DDEB C[S+](C)c1c(O)[nH]c(=O)n(-c2cccc3ccccc23)c1=O 6469501 GLVMDQGXCIFDQR-UHFFFAOYSA-O 315.374 1.621 30 40 DDEB COc1ccc(C#N)cc1NC(=O)NCc1nnc2n1CCC2 50107639 QALMIVPUZWUGOY-UHFFFAOYSA-N 312.333 1.426 30 40 DDEB COC(=O)c1cc(C#N)c(=O)n(Cc2cn3ccccc3n2)c1 31807599 SAFYDDRQLUJPET-UHFFFAOYSA-N 308.297 1.203 30 40 DDEB C=C(C)Cn1c(N2CCCC[C@@H]2C)nc2c1c(=O)[nH]c(=O)n2C 527401 CVIXQJJDIFEYMV-NSHDSACASA-N 317.393 1.378 30 40 DDEB C/N=C1/S[C@H](CC(=O)Nc2ccc(F)cc2F)C(=O)N1C 105789262 AAYQZRDMHOADPE-OIRDJALBSA-N 313.329 1.853 30 40 DDEB CN(CCCOc1ccccc1)CCC(=O)N(CC#N)CC#N 65605652 MZXKIVUAPFRTSJ-UHFFFAOYSA-N 314.389 1.653 30 40 DDEB C=CCCC1(C)N2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3(C)C 19319776 XZYMJKMXLAOQGY-UHFFFAOYSA-N 324.381 1.371 30 40 DDEB COC(=O)CN(CC#N)Cc1cn(-c2ccc(Cl)cc2)nn1 89400890 OBOZXWGYKMKHKX-UHFFFAOYSA-N 319.752 1.419 30 40 DDEB Cc1ccn(CC(=O)N2CC[C@H](CNc3ccc(C#N)cn3)C2)n1 1060987446 OYQVLHLQILRGAX-OAHLLOKOSA-N 324.388 1.419 30 40 DDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1)OC 813429 KBWURDQGFNFVNA-AWEZNQCLSA-N 305.330 1.590 30 40 DDEB C=CCNC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1 6376456 VMEGXFMPXDBPJM-UHFFFAOYSA-N 312.391 1.054 30 40 DDEB CN(CCC#N)S(=O)(=O)NCc1cc(-c2ccccc2)on1 58194155 AYLKJKMNALOIKI-UHFFFAOYSA-N 320.374 1.521 30 40 DDEB C#CCCN1CCN(C(=O)c2ccc(OC)cc2OC)CC1 58393145 KWMCVHJEYVZYNR-UHFFFAOYSA-N 302.374 1.485 30 40 DDEB CS[C@H]1CS(=O)(=O)C/C1=N/OC(=O)Nc1ccccc1 12953154 XOTKIGFETNYHAA-HKLRHMNMSA-N 314.388 1.751 30 40 DDEB CCc1cccc(CC)c1NC(=O)C[n+]1cccc(C(N)=O)c1 3564407 XBJNPRDMMHISSS-UHFFFAOYSA-O 312.393 1.837 30 40 DDEB C[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccc2c(c1)CCCC2 14144070 JURSNOWLSNTEED-LBPRGKRZSA-N 309.373 1.906 30 40 DDEB C=C(Br)CN1CCN(C(=O)c2cnccn2)CC1 71185872 MVAAEJKULFHGQX-UHFFFAOYSA-N 311.183 1.143 30 40 DDEB N#Cc1c(N)sc2c1CCN(c1cc(-n3ccnc3)ncn1)C2 72293296 ATNJQQKCNCZZEC-UHFFFAOYSA-N 323.385 1.740 30 40 DDEB CN(CCC#N)S(=O)(=O)NCCc1c[nH]c2cc(F)ccc12 96453005 OJQRIFMESFGMLZ-UHFFFAOYSA-N 324.381 1.529 30 40 DDEB O=C1NC(=O)c2cc(-c3ccc(C=Nn4cnnc4)o3)ccc21 245227785 PRGYNMDSBGZCOQ-UHFFFAOYSA-N 307.269 1.304 30 40 DDEB COC(=O)[C@@H]1C(C)=CC(=O)[C@H](C(=O)OC)[C@H]1c1ccccc1 5028783 GSANYMHTZKJLTH-ILXRZTDVSA-N 302.326 1.878 30 40 DDEB C=CCN1C(=O)/C(=C/N[C@H]2CCC[C@@H](C)[C@H]2C)C(=O)NC1=S 5988207 RHJBEELGMSBUPV-QTZUMAHLSA-N 321.446 1.714 30 40 DDEB N#Cc1nccnc1N1CCC(CNC(=O)c2ccoc2)CC1 206604157 FBYSSKZLBKNEJN-UHFFFAOYSA-N 311.345 1.588 30 40 DDEB C[C@@H](NC(=O)CN1C(=O)CS/C1=C\C(=O)C(C)(C)C)C1CC1 46486143 NBGXLVBGPOPCJZ-CBQSTYFFSA-N 324.446 1.933 30 40 DDEB O=C(O)C[C@@H]1C(=O)N2CCSC2=C1C(=O)c1ccncc1 103594629 VYHIWFFQOPFYDH-VIFPVBQESA-N 304.327 1.156 30 40 DDEB N#Cc1c(Cn2nnn(-c3cccs3)c2=O)cn2ccccc12 58159318 PLJOQRNTXGQAPL-UHFFFAOYSA-N 322.353 1.663 30 40 DDEB CCO[C@@H]1C[C@@H]1/C(O)=N/S(=O)(=O)Cc1ccccc1C#N 69550146 DWSKIWNZVITAFA-QWHCGFSZSA-N 308.359 1.770 30 40 DDEB C=CCCOCC(=O)N1CCC(c2nnc3n2CCC3)CC1 65594055 CNMBCUCOFBPSMJ-UHFFFAOYSA-N 304.394 1.523 30 40 DDEB C=CCNC(=O)[C@H](NS(=O)(=O)c1ccc(C)c(C)c1)C(C)C 14158502 AIFCCKVBXMUKPD-OAHLLOKOSA-N 324.446 1.909 30 40 DDEB CCOCCC/N=C(/S)Nc1ccc(S(N)(=O)=O)cc1 8685080 YCESMTOYLZASOV-UHFFFAOYSA-N 317.436 1.458 30 40 DDEB CO/N=C/[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC 5914642 HTBJNJJEYXGXLW-LZUJDIRXSA-N 318.251 1.609 30 40 DDEB CCC[C@H](C)CS(=O)(=O)NCCNc1ncccc1C#N 71904692 QZHKWGVBDPDLFA-LBPRGKRZSA-N 310.423 1.721 30 40 DDEB C#CCNC(=O)CNC(=O)c1c[nH]nc1-c1cccc(Cl)c1 87222344 GKKDBAVELMBIHQ-UHFFFAOYSA-N 316.748 1.209 30 40 DDEB C#CC(C)(C)NC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 408910335 KBQDDVJIENJOHI-UHFFFAOYSA-N 322.430 1.597 30 40 DDEB COc1ccc(CCNC(=O)NCC#CCN2CCCC2)cc1 75164682 QDCJMTXGARBYQL-UHFFFAOYSA-N 315.417 1.636 30 40 DDEB N#Cc1ccc(S(=O)(=O)CCN2CC[C@@H](CCO)C2)cc1 81515377 DEVBKIXISIAZRU-AWEZNQCLSA-N 308.403 1.036 30 40 DDEB C=CCNC(=O)CN1CCC(O)(c2ccc(OC)cc2)CC1 4967539 DJMIXIMHZWOUAH-UHFFFAOYSA-N 304.390 1.281 30 40 DDEB C=CCCC(=O)N1CCC2(CCCN(CCOC)C2=O)CC1 108529724 ADTHDWFPWOHCTL-UHFFFAOYSA-N 308.422 1.830 30 40 DDEB COc1cc(OC)cc(/C(O)=N/S(=O)(=O)c2cccnc2)c1 42323095 MPBPTKGEULMALJ-UHFFFAOYSA-N 322.342 1.792 30 40 DDEB COc1c2c(cc3c1[C@@H](C#CC(C)(C)O)[N+](C)(C)CC3)OCO2 8879451 IJGOOJXBQTUMDB-CYBMUJFWSA-N 318.393 1.872 30 40 DDEB biogenic CCOC(=O)/C(=N\Nc1ccc(C(=O)OCC)cc1)C(C)=O 12410926 HXVZLMIWVJXPTC-LGMDPLHJSA-N 306.318 1.783 30 40 DDEB C[C@H](NC(=O)c1ccoc1)/C(O)=N/c1nc(C(F)(F)F)n[nH]1 44974619 XPRFVNMNJPXGAB-YFKPBYRVSA-N 317.227 1.823 30 40 DDEB N#Cc1ccc(N2CCC(NC(=O)c3cccnc3)CC2)nc1 58434890 DZXXDEYZSCNFFN-UHFFFAOYSA-N 307.357 1.747 30 40 DDEB N#Cc1cccc(S(=O)(=O)N2CCC[C@@H](C3OCCO3)C2)c1 69321475 KCHJTSKRSJNGBZ-CYBMUJFWSA-N 322.386 1.332 30 40 DDEB N#Cc1ccnc(N2CCC(O)(C(F)(F)F)CC2)c1[N+](=O)[O-] 89637633 GGGKUGASNWKPAC-UHFFFAOYSA-N 316.239 1.755 30 40 DDEB Cn1cc([C@@H]2CN(C(=O)c3sccc3C#N)CCO2)cn1 75107456 JCJGWIVFICNYJH-LBPRGKRZSA-N 302.359 1.567 30 40 DDEB COC(=O)C1=C(C)N/C(=N/C#N)N[C@@H]1c1ccccc1Cl 72467764 FXSJKOVJSJMXAR-GFCCVEGCSA-N 304.737 1.858 30 40 DDEB CCN(C(C)=O)c1cnc(/C=N\NC(N)=S)c2ccccc12 33493189 WUJQBTMYHQXKTJ-LSCVHKIXSA-N 315.402 1.775 30 40 DDEB C=CCOCc1cncc2c1CCN(C(=O)c1ccnnc1)C2 96189363 SXHVTUHTXQSGPU-UHFFFAOYSA-N 310.357 1.773 30 40 DDEB COc1ccc(S(=O)(=O)/N=C(\O)[C@@H](C)OC)c(OC)c1 48762025 LVEDQBIHKGOCJT-MRVPVSSYSA-N 303.336 1.384 30 40 DDEB CCOc1ccc(Br)cc1/C=N/n1nnnc1N 5336587 VWMIUHXEYVOMCK-AWNIVKPZSA-N 311.143 1.299 30 40 DDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(C)cc1 4387692 VHQBBDBRNQHWAV-CQSZACIVSA-N 311.345 2.000 30 40 DDEB Cc1noc([C@@H]2COCCN2Cc2cc(F)ccc2C#N)n1 97096318 URSXMIPATHURAH-AWEZNQCLSA-N 302.309 1.962 30 40 DDEB COc1cc(OC)cc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)c1 103502618 DSQSRXTYXAZWKF-CQSZACIVSA-N 302.330 1.649 30 40 DDEB O=C(Oc1ccccc1)ON1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O 102925504 MAOVAVRJJKWHAF-WYUUTHIRSA-N 301.254 1.055 30 40 DDEB N#Cc1ccc(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cc1 42304074 XRNGTEYNAAFUBA-UHFFFAOYSA-N 311.322 1.549 30 40 DDEB C[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C(=O)N[C@@]1(N)[C@@H]2C 102716864 OQDDBYZZDVFWSE-YULBDJFRSA-N 319.368 1.384 30 40 DDEB C=CCN(CC=C)C(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O 58171676 BOMLZINCZJRZRE-UHFFFAOYSA-N 324.384 1.883 30 40 DDEB N#Cc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1 3358342 ZNFSAINLMCIGQQ-UHFFFAOYSA-N 315.329 1.483 30 40 DDEB CC(C)N(CCC#N)C(=O)CCn1nnc2ccccc2c1=O 69416110 ADOKLFXTIAUIKD-UHFFFAOYSA-N 313.361 1.332 30 40 DDEB C#CCCCCNC(=O)N1CCN(C(=O)c2ccncc2)CC1 91865410 KTLCNHVUMOBYAB-UHFFFAOYSA-N 314.389 1.353 30 40 DDEB C#CCn1cc(CN(C)C(=O)c2ccc(O)c([N+](=O)[O-])c2)cn1 97112886 BVSIWTSKXQTASC-UHFFFAOYSA-N 314.301 1.402 30 40 DDEB C[C@H](N[C@H]1CCN(S(C)(=O)=O)C[C@H]1C)c1ccc(C#N)cc1 76057183 YBKNYUMIVUXZMD-WWGRRREGSA-N 321.446 1.879 30 40 DDEB C#CCOc1ccccc1CNC(=O)N[C@](C)(CO)C1CC1 95417181 CANHGDZTBHXTJD-QGZVFWFLSA-N 302.374 1.659 30 40 DDEB C=C[C@@H]1OCC[C@H]1C(=O)NCCNC(=O)c1ccc(F)cc1 521394671 PBVIKKVQLURPDR-KGLIPLIRSA-N 306.337 1.263 30 40 DDEB COc1cncc(O[C@@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)n1 225394248 BKSFYSCAMLUVHZ-CQSZACIVSA-N 324.340 1.650 30 40 DDEB C#CCNC(=O)NCC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 78714645 GMGHHXHIGJRKLS-ZDUSSCGKSA-N 309.410 1.956 30 40 DDEB Cc1ccc(N2C(=O)N(CC(=O)NCCC#N)C(=O)[C@@H]2C)cc1 31631032 YSVUBEGWMVFPQJ-LBPRGKRZSA-N 314.345 1.182 30 40 DDEB COC(=O)c1sccc1S(=O)(=O)N(C)C[C@H](C)C#N 32927634 FFSYVELDYSTNFA-MRVPVSSYSA-N 302.377 1.315 30 40 DDEB CCOCCCN/C(N)=N/Cc1ccc(N2CCCC2)nc1 69703798 DZLPFCQCGMBVJB-UHFFFAOYSA-N 305.426 1.513 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)c1csc(CCc2ccccc2)n1 102762585 UMHFQDUTEPUTKR-GFCCVEGCSA-N 313.382 1.997 30 40 DDEB CS(=O)(=O)CCN1CCCN(Cc2ccc(C#N)cc2)CC1 42684130 JWDWPHCLUUPXEJ-UHFFFAOYSA-N 321.446 1.111 30 40 DDEB CS(=O)(=O)c1sc(C(=O)c2ccccc2)c(N)c1C#N 1403792 OZORPCMDNSZNKM-UHFFFAOYSA-N 306.368 1.836 30 40 DDEB N#CC1(NS(=O)(=O)c2ccc3c(c2)OCO3)CCCCC1 57653032 FYTSYVYOPZPLKJ-UHFFFAOYSA-N 308.359 1.920 30 40 DDEB Cc1cc(C)n(Cc2cccc(C(=O)n3ncc(C#N)c3N)c2)n1 58281340 MUTMYSZNJBTRMQ-UHFFFAOYSA-N 320.356 1.887 30 40 DDEB C=C(Br)CNC(=O)NCCC(=O)NC1CCCC1 65593556 JHRQKFIDDXOLHR-UHFFFAOYSA-N 318.215 1.643 30 40 DDEB CCOC(=O)c1c(C)[nH]c(C(=O)Cn2cnc(C#N)n2)c1C 14143178 ZVYWEIZSWXZIEP-UHFFFAOYSA-N 301.306 1.154 30 40 DDEB C[C@H](CCc1ccccc1)Nc1c(C#N)c(=O)n(C)c(=O)n1C 14205869 NTQBVXDPVCZWKE-GFCCVEGCSA-N 312.373 1.389 30 40 DDEB CO/N=C/[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC 5914723 HTBJNJJEYXGXLW-GBYSLYJZSA-N 318.251 1.609 30 40 DDEB C=CCN1C(=O)C(=O)N(Cc2ccc(F)cc2C(=O)OC)C1=O 69978604 JIUWVFRJIDWKAP-UHFFFAOYSA-N 320.276 1.089 30 40 DDEB CCN(C)S(=O)(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 95999886 YIFHTUQLRIIQMT-HNNXBMFYSA-N 322.434 1.065 30 40 DDEB CCN1CCN(c2nn(-c3cccc(Cl)c3)nc2C#N)CC1 256048729 VTWYXQHBDSOURG-UHFFFAOYSA-N 316.796 1.934 30 40 DDEB C#CC(C)(C)OC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 263586559 VSBGTVQMBMNZPL-UONOGXRCSA-N 314.385 1.222 30 40 DDEB biogenic CN(CC#N)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1 83855785 PFZSHVSREVNUIZ-AWEZNQCLSA-N 311.341 1.603 30 40 DDEB C#CCNC(=O)C1CCN(c2nc(C)cc(OCC)n2)CC1 35315745 XHVBPJUJZUAKNG-UHFFFAOYSA-N 302.378 1.150 30 40 DDEB C=CCn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C 287549 YEQLEUCUAVYKSW-UHFFFAOYSA-N 317.393 1.000 30 40 DDEB C=CCN(CC=C)C(=O)CN[C@]1(CO)CCc2ccccc21 89893953 VFLIQLISGSZUMS-SFHVURJKSA-N 300.402 1.611 30 40 DDEB Cc1nnc(Nc2ccc(N3CCOCC3)nc2)c(C#N)c1C 44714638 VUILHQUVQVAQNO-UHFFFAOYSA-N 310.361 1.940 30 40 DDEB Cc1cc(NC(=O)c2cccc(-n3cnnn3)c2)n(CCC#N)n1 58227908 WVXDLDFDOGTHKV-UHFFFAOYSA-N 322.332 1.333 30 40 DDEB C#CCN1CCC[C@H]1C(=O)Nc1cnn(C[C@H]2CCCO2)c1 72270383 ZTCJXZALPHGIHP-CABCVRRESA-N 302.378 1.098 30 40 DDEB CN(CCC#N)c1ccc(CN2CCC[C@H](C(N)=O)C2)cc1 89340314 NFUMBRNKFGOHSY-HNNXBMFYSA-N 300.406 1.734 30 40 DDEB C#CCN1CCN(C(=O)CNc2ccccc2-n2cccn2)CC1 75105177 YWIOCSVIUNRUDR-UHFFFAOYSA-N 323.400 1.062 30 40 DDEB C#C[C@@H](COC)NC(=O)c1cc(C2CC2)nc2c1c(C)nn2C 521393966 IEIKODORYNFUOA-LBPRGKRZSA-N 312.373 1.532 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)NC[C@@](C)(O)[C@H](C)CC)c1 77845401 UQGUVOPBHOCKCQ-SJKOYZFVSA-N 302.374 1.520 30 40 DDEB CCOC(=O)/C(=N/Nc1ccc(Br)cc1)C(=O)C#N 1554503367 GZXNUJLLIKTLQO-LFIBNONCSA-N 324.134 1.873 30 40 DDEB CCOC(=O)[C@@H](C)C(C#N)(C(=O)OCC)[C@@H](C)C(=O)OCC 2167634 MAWRNFNRKPOONT-YWXMQNBFSA-N 313.350 1.458 30 40 DDEB Cc1cnc(C)c(OC2CCN(c3nccnc3C#N)CC2)n1 2087124842 XGMZXWPEYKYNDM-UHFFFAOYSA-N 310.361 1.803 30 40 DDEB Cc1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c(O)c1 30936122 VKFIYLMZXDTLJP-UHFFFAOYSA-N 322.368 1.930 30 40 DDEB COC(=O)N[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)F 3076311 BVMWPTOXORUIIK-VKHMYHEASA-N 305.121 1.832 30 40 DDEB N#Cc1ccc(CC(=O)N2CCC(Nc3cccnn3)CC2)cc1 69655315 XDRPJDNIPFTUDJ-UHFFFAOYSA-N 321.384 1.994 30 40 DDEB Cc1c(C(=O)N(CC#N)CC#N)nnn1-c1ccccc1Cl 69662055 XVPSXYWLMFXZPO-UHFFFAOYSA-N 314.736 1.718 30 40 DDEB COc1ccccc1[C@@H](C#N)NC(=O)c1cccc(C(N)=O)c1 68358004 WTHKVZURLRJJHR-CQSZACIVSA-N 309.325 1.789 30 40 DDEB N#Cc1cccc(NC(=O)Cn2nnc(-c3ccccc3)n2)c1 7777980 QNBOPMYRHIPCHI-UHFFFAOYSA-N 304.313 1.850 30 40 DDEB CN(C)c1ncnc2c1CN(CCOc1cccc(C#N)c1)CC2 97201963 PGPIINPYFILLNQ-UHFFFAOYSA-N 323.400 1.851 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)C1(C#N)C#N 218140022 NREXYFRLCSMCEL-QWHCGFSZSA-N 304.327 1.349 30 40 DDEB N#Cc1ccc(S(=O)(=O)N[C@@H](CO)c2ccccc2F)cc1 95433148 MJYDKMPFLUNWGE-HNNXBMFYSA-N 320.345 1.709 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@H]1S(=O)(=O)CC 252514728 CZARZIYGMIGFEG-UMVBOHGHSA-N 307.371 1.660 30 40 DDEB CCCn1nnnc1/N=C(\O)c1ccc(OC)c([N+](=O)[O-])c1 569449 KCTQULHBFCNFHA-UHFFFAOYSA-N 306.282 1.636 30 40 DDEB COc1ccccc1[C@H]1[C@H](C#N)C(=O)NC(=O)[C@@H]1[n+]1ccccc1 5017829 GVAIGTJKDAOBME-CWRNSKLLSA-O 322.344 1.104 30 40 DDEB CC(=O)O[C@@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@]31C)OC(=O)[C@@H]2C 13572727 NEIIKBWBBCJSQU-SMQWPSIUSA-N 306.358 1.897 30 40 DDEB biogenic,in-vitro C=CCN1CCOCC2(CCN(C(=O)c3cc[nH]n3)CC2)C1 1565551792 SCXITTPRBXVNSD-UHFFFAOYSA-N 304.394 1.150 30 40 DDEB Cc1oc(NC(=O)CN(C)CC(=O)NC(C)(C)C)c(C#N)c1C 40481529 LOTPJCZXNBERTQ-UHFFFAOYSA-N 320.393 1.553 30 40 DDEB O=C(/N=C1\NCCS1)[C@H]1CCCN1C(=O)C1CCCCC1 42195173 QLAOWHHIZHUFCT-GFCCVEGCSA-N 309.435 1.777 30 40 DDEB N#CCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 24167668 BCJJBPBWSMNHQV-UHFFFAOYSA-N 313.810 1.560 30 40 DDEB CCCN(C(=O)c1cccc(C#N)c1)[C@@H]1CCS(=O)(=O)C1 26007416 ZIXFMWYNIVSPLN-CQSZACIVSA-N 306.387 1.598 30 40 DDEB Cc1cc(NC(=O)COc2ccc(C#N)cc2)n(CCC#N)n1 58191224 VFDUAZJNRSKCRW-UHFFFAOYSA-N 309.329 1.994 30 40 DDEB N#Cc1ccccc1N1CCCN(C(=O)NCc2cc[nH]n2)CC1 44971590 SOUWTLIQQOCBDH-UHFFFAOYSA-N 324.388 1.703 30 40 DDEB CC(=O)N1CCN([C@@H](C)C(=O)Nc2ccccc2C#N)CC1 36391773 HJYGOPLRPKMCCP-LBPRGKRZSA-N 300.362 1.049 30 40 DDEB CN(C)/N=N/c1ccc(S(=O)(=O)/N=C2\NCCS2)cc1 8576107 CJKAQZHHWTYOJI-FYWRMAATSA-N 313.408 1.628 30 40 DDEB C=CCNC(=O)c1cccc(S(=O)(=O)N2CCSC2)c1 69661769 XNTIAGQVAOMKAI-UHFFFAOYSA-N 312.416 1.297 30 40 DDEB CCN(CC)CC#C[C@H](C)OC(=O)c1c(C)nn2cccnc12 89967869 JSLNEWDUYNQILV-ZDUSSCGKSA-N 314.389 1.928 30 40 DDEB CCN1CCN(Cc2ccccc2C/N=C(/N)N(C)C)CC1 72272458 SBNQMAUBUDBYDU-UHFFFAOYSA-N 303.454 1.200 30 40 DDEB Cn1cc([C@](C)(O)CNC(=O)Nc2ccc(F)cc2C#N)cn1 95409313 XMZATIWCRKFOTD-OAHLLOKOSA-N 317.324 1.460 30 40 DDEB Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N1CCN(C)CC1 169794667 RAQYEPYXBNXWMA-UHFFFAOYSA-N 317.242 1.441 30 40 DDEB in-vitro CC(C)/N=C(/N)N/C(N)=N/CCNc1cccc2cccnc12 1684793 IIIBZGFELGUCJM-UHFFFAOYSA-N 313.409 1.274 30 40 DDEB N#Cc1ccc(CN2CCO[C@H](C(=O)NC3CC3)C2)c(F)c1 1889091511 IRCLJTGLECMNDK-HNNXBMFYSA-N 303.337 1.177 30 40 DDEB N#Cc1ccccc1NC(=O)Cn1c(=O)cnc2ccccc21 7719413 DNTPEUZWRROYMM-UHFFFAOYSA-N 304.309 1.907 30 40 DDEB O=C(CCC(=O)N1CCc2sccc2C1)/N=C1/NCCS1 54851463 NJHVSMKTRJHQRF-UHFFFAOYSA-N 323.443 1.632 30 40 DDEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1O 3232457 SCOTVJNEFSXBSH-CAOOACKPSA-N 311.297 1.704 30 40 DDEB CC[C@@](C)(NC(=O)[C@H](C)Oc1ccccc1C#N)C(=O)OC 58192571 CHQBDIHOJPHNNC-MEDUHNTESA-N 304.346 1.783 30 40 DDEB COCCN(Cc1ccc(C#N)cc1)c1ncnc2c1cnn2C 63736979 VEDBBSXTQBYPAX-UHFFFAOYSA-N 322.372 1.888 30 40 DDEB Cc1cc(N2CC[C@@H](CNc3ccc(C#N)cn3)C2)nc(N)n1 65474140 VNZHJYGTQQOLJE-ZDUSSCGKSA-N 309.377 1.572 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1n[nH]c(=O)n1C1CC1 8504101 LBKROSVGTISSBS-XPTSAGLGSA-N 323.422 1.441 30 40 DDEB N#CCOc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409408499 YAJUWULEJXBXTP-DARAHFNDSA-N 321.336 1.730 30 40 DDEB CCOC/C(O)=N/S(=O)(=O)c1ccccc1C(=O)OC 84801126 ZVNKNKIBSNJCCD-UHFFFAOYSA-N 301.320 1.155 30 40 DDEB CC1=CC(=O)/C(=C\Nc2ccc(N(C)C)c(C(N)=O)c2)C(=O)O1 1547200788 FTZPNCLXOWUJGS-XYOKQWHBSA-N 315.329 1.177 30 40 DDEB C#CCOc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1 409351713 YMIYGBVAWNYWNJ-UHFFFAOYSA-N 319.320 1.996 30 40 DDEB CC[C@H](C(=O)N1CCN([C@H](C#N)C(C)C)CC1)N1CCCC1=O 81314799 PCDSCFKVOLBMON-HUUCEWRRSA-N 320.437 1.080 30 40 DDEB CN(C)c1ncccc1O[C@@H]1CCN(c2cnc(C#N)cn2)C1 225575035 BOGBQSZWYOLSQM-CYBMUJFWSA-N 310.361 1.467 30 40 DDEB C/N=C(/NC)NC1CCN(c2cc(OC)cc(OC)c2)CC1 96484086 NEBYSUCGTBALOK-UHFFFAOYSA-N 306.410 1.467 30 40 DDEB N#Cc1cc([N+](=O)[O-])cn(C[C@H](O)c2cccc(F)c2)c1=O 95416327 WDKCEDXPAFEWCC-ZDUSSCGKSA-N 303.249 1.501 30 40 DDEB COc1ccc(C#N)cc1NC(=O)NC[C@H](C)N1CCOCC1 50108224 WWAHYQIWAKDQAT-LBPRGKRZSA-N 318.377 1.409 30 40 DDEB C=CCSCC(=O)NC1CCN(C(=O)c2ccncc2)CC1 53352357 QZLWPXUGOUEFQH-UHFFFAOYSA-N 319.430 1.722 30 40 DDEB C[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C(=O)N[C@@]1(N)[C@H]2C 101009467 OQDDBYZZDVFWSE-QHEVRDBASA-N 319.368 1.384 30 40 DDEB C#CCCN1CCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2)CC1 58190605 ZBUSGSZLEQGLGO-HNNXBMFYSA-N 311.385 1.493 30 40 DDEB Cc1nn(CCC(=O)N2CCc3ccccc32)c(=O)c(C#N)c1C 12817423 RKSXCYLRYBHMAR-UHFFFAOYSA-N 322.368 1.711 30 40 DDEB CCN1C(=O)CS[C@@H]1c1cn(Cc2ccc(C#N)cc2)nn1 216754045 UPBYXZWXGFUZPO-OAHLLOKOSA-N 313.386 1.792 30 40 DDEB C=CC[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 135903769 PRUAJEBYYJKUEH-VRCFELQOSA-N 314.334 1.145 30 40 DDEB Cc1cc(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)ccc1C#N 235828531 UPHWWVGNAXHQFL-GFCCVEGCSA-N 308.359 1.352 30 40 DDEB CN(C)Cc1nn(C)c2c1CN(C(=O)c1ccc(C#N)cc1)C2 96259076 BPFOSJVYWXHQEU-UHFFFAOYSA-N 309.373 1.509 30 40 DDEB C=CCN1C(=O)C(=O)N(Cc2noc(-c3cccs3)n2)C1=O 69564067 SRNZVWNBEWDTOM-UHFFFAOYSA-N 318.314 1.275 30 40 DDEB Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C(C)C)c1C#N 350674 VKHLCMRNIVVZMP-UHFFFAOYSA-N 321.402 1.995 30 40 DDEB C/C(=N/N=C1\NC(=O)[C@H](CC(=O)O)S1)c1ccc(C)cc1 9189433 IVSAGKFBYKIPEQ-RCEBRVLHSA-N 305.359 1.781 30 40 DDEB C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(F)cc1F 54359339 QFOIVUSCRPPZQX-QMMMGPOBSA-N 320.299 1.407 30 40 DDEB CC[C@@H]1CN(Cc2cc(C#N)ccc2F)CCN1C[C@H](C)O 106906762 XZIUFPYWNSGKGJ-XJKSGUPXSA-N 305.397 1.974 30 40 DDEB Cc1c(CN[C@H]2CCCN(c3ncccn3)C2)cc(C#N)n1C 44973834 VYEUVNNXHCNFGD-HNNXBMFYSA-N 310.405 1.754 30 40 DDEB CCOC(=O)[C@H]1CCCN(C(=O)COc2ccc(C#N)cc2)C1 15614958 VUTYFVSFBMHXKV-AWEZNQCLSA-N 316.357 1.739 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2ccccc2N)C1=O 9009680 WAPMTQPLFMPJAI-FMIVXFBMSA-N 300.318 1.219 30 40 DDEB CCc1cc(CNC(=O)NCc2cc(C#N)ccc2F)[nH]n1 96440642 KFBAWUNPNQVOKL-UHFFFAOYSA-N 301.325 1.982 30 40 DDEB C/N=C(/N[C@H]1C[C@H]1C)N[C@@H]1CCN(C(=O)c2ccccc2)C1 97021995 LSNWBMMHBOPINR-YUELXQCFSA-N 300.406 1.475 30 40 DDEB Cc1sc(NC(=O)CN2C(=O)NC(C)(C)C2=O)c(C#N)c1C 32957713 HUQPDBONTNRLLO-UHFFFAOYSA-N 320.374 1.506 30 40 DDEB CC(C)NC(=O)[C@H](C#N)C(=O)c1cnn(Cc2ccccc2)c1 130723230 DVEOXGFDSAKOPO-OAHLLOKOSA-N 310.357 1.778 30 40 DDEB C=CCNC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1 223636998 QISFSVOWWJVEJA-UHFFFAOYSA-N 314.432 1.331 30 40 DDEB Cc1nc(C#N)c(C#N)n1Cc1nnc(-c2ccccc2)n1C 97102582 XQVCRYMHUCCCMO-UHFFFAOYSA-N 303.329 1.779 30 40 DDEB C=CCO[C@@H]1CN(C(=O)Cc2ccccn2)[C@@H]2CCCO[C@H]12 96042362 ZQPDIRLDTZMDEH-INMHGKMJSA-N 302.374 1.585 30 40 DDEB C[C@H]1CCN(c2cc(C(=O)Nc3nn(C)cc3C#N)ccn2)C1 331834474 YODWAFNPCJSGML-NSHDSACASA-N 310.361 1.785 30 40 DDEB N#Cc1nn(-c2cccc(C(F)(F)F)c2)nc1N1CCOCC1 256048975 XLHDBDBEDQPFFS-UHFFFAOYSA-N 323.278 1.994 30 40 DDEB CO[C@H](CNC(=O)C(=O)Nc1ccccc1C#N)c1ccco1 206866947 IZZBLUNIHHRFFX-CQSZACIVSA-N 313.313 1.594 30 40 DDEB C=CCN1C(=O)C[C@H](N2CCN(Cc3ccccc3)CC2)C1=O 101163533 DVCSTBIXRIGUML-INIZCTEOSA-N 313.401 1.118 30 40 DDEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)ccc1O 12348921 IPSONXBAALMNPO-CQSZACIVSA-N 313.317 1.409 30 40 DDEB C=CCNC(=O)c1ccc(NC(=O)N2CCC[C@@H](O)C2)cc1 48149194 RXYFXGPCXMMWGI-CQSZACIVSA-N 303.362 1.591 30 40 DDEB COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3cccnc3)C2=O)cc1 3579539 VGNZZXQCOXWTBE-HDZGYNCQSA-N 324.340 1.891 30 40 DDEB C=C(C)CN(CC)C(=O)CN1CCC[C@@H]1[C@@H]1CCCN1C(C)=O 69738109 PRIFQNVNHBYBSV-SJORKVTESA-N 321.465 1.886 30 40 DDEB CN(CC(=O)N1CCO[C@@H]2CCCC[C@@H]21)c1ccc(C#N)cn1 71827066 GLHUFKIJVYGVMH-LSDHHAIUSA-N 314.389 1.559 30 40 DDEB CCc1c(C)nc(/N=C(/N)Nc2ccc(OC)cc2)[nH]c1=O 19921539 QYNCFKXHLWTHIO-UHFFFAOYSA-N 301.350 1.708 30 40 DDEB CCn1nc(C)cc1C(=O)Nc1nc2n(c1C#N)CCS2 76017109 VUTIGJMGDNSFRF-UHFFFAOYSA-N 302.363 1.638 30 40 DDEB CS[C@H]1C(C(=O)c2cccnc2)=C(CC(=O)O)C(=O)N1C 62716236 BBMIJGDEQFXTFT-AWEZNQCLSA-N 306.343 1.197 30 40 DDEB CN/C(=N\Cc1ccc(Cl)c(C)c1)NCCN1CCOCC1 184016378 WQMCMEGFIVPHOF-UHFFFAOYSA-N 324.856 1.646 30 40 DDEB C#CCCN1CCN(C(=O)CCc2nc3c(C)cccc3[nH]2)CC1 96455623 ZVRNYCUBFYFEPU-UHFFFAOYSA-N 324.428 1.971 30 40 DDEB C=CCN1C(=O)CCC12CCC(NCc1cnn(C)c1)CC2 96075851 ZENORWGZECHYSH-UHFFFAOYSA-N 302.422 2.000 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O 242522169 IJYLUDTWXRDCBD-UMVBOHGHSA-N 323.370 1.279 30 40 DDEB C[C@H]1CC[C@H](C(N)=O)CN1C(=O)COc1ccc(CC#N)cc1 53310695 LKGBBBWJVIIARI-JSGCOSHPSA-N 315.373 1.244 30 40 DDEB O=S1(=O)CC[C@@H](COS(=O)(=O)c2ccc(Cl)cc2)C1 5344483 FGVSMWIOASXHGR-VIFPVBQESA-N 324.807 1.480 30 40 DDEB C=CCn1c(N/N=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4322366 WYSDTJNABNEXQY-LICLKQGHSA-N 324.344 1.055 30 40 DDEB Cc1nn(C(N)=S)c(O)c1[C@@H](c1ccccc1)C(C#N)C#N 100007264 VXKQOLSLWBQYHW-ZDUSSCGKSA-N 311.370 1.784 30 40 DDEB CC(=O)Nc1ccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1 28605399 CRUKFGFDBWHPKO-CDVVCGDMSA-N 313.309 1.873 30 40 DDEB C[C@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)cccc1C2=O 4983928 XUWPJKDMEZSVTP-FSVYGMKVSA-N 300.266 1.171 30 40 DDEB C#CCCN1CCC(NC(=O)Nc2ccc(OC)nc2)CC1 72305951 MQRVOXBTVJYEJU-UHFFFAOYSA-N 302.378 1.699 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1n[nH]c(=O)n1C1CC1 8504099 LBKROSVGTISSBS-OTYXRUKQSA-N 323.422 1.441 30 40 DDEB N#Cc1ncn(CC(=O)Nc2ccc(N3CCCCC3)nc2)n1 78654113 PATPGMFFHWVXOC-UHFFFAOYSA-N 311.349 1.174 30 40 DDEB Cc1cc(C#N)ccc1S(=O)(=O)NC[C@H]1CCN(C2CC2)C1 96427691 DHFPQRLACQXLQL-CQSZACIVSA-N 319.430 1.629 30 40 DDEB COc1ccc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])cc1OC 5447005 PZMHUXCYUBEWJZ-UBKPWBPPSA-N 318.293 1.430 30 40 DDEB NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1C1CCCCC1 138310 RFTUIWURNDGIQJ-UHFFFAOYSA-N 324.384 1.768 30 40 DDEB C=CCN1CCO[C@H]2CN(C(=O)c3cc(OC)no3)CC[C@@H]2C1 1565549005 LDYPLLGLQPPPLP-OCCSQVGLSA-N 321.377 1.032 30 40 DDEB NC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccccc1C(=O)O 100862964 XCOYWYJEOAJARJ-UYRXBGFRSA-N 323.312 1.472 30 40 DDEB CCOC(=O)[C@@H](C#N)[C@H](c1cccnc1)c1[nH]c(C)nc1O 125568 NNOKZEKOXJCBCU-RYUDHWBXSA-N 300.318 1.654 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)c1cnc(Cc2ccc(F)cc2)s1 100730470 FQBLZXSLFWTARS-LLVKDONJSA-N 317.345 1.941 30 40 DDEB N#Cc1ccc(N2CC[C@@H](N3CCCN(C4CC4)CC3)C2=O)cc1 71911896 YJGAEMWBYWNADO-GOSISDBHSA-N 324.428 1.834 30 40 DDEB Cc1cc(NC(=O)[C@H](C)SC/C(O)=N/c2ncn[nH]2)no1 23142979 LIBGBLOBSNUDOD-ZETCQYMHSA-N 310.339 1.450 30 40 DDEB CN(CC(N)=O)C(=O)c1cccc(OCc2ccccc2C#N)c1 62639839 CWRRQABFAIHZKV-UHFFFAOYSA-N 323.352 1.695 30 40 DDEB C=CCNC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 3600957 VOHIAWFJQVLYOB-KRWDZBQOSA-N 313.357 1.072 30 40 DDEB COC(=O)CCN(CC(=O)NCCC#N)Cc1ccccc1 63513025 SXHCQVFWKKHNQK-UHFFFAOYSA-N 303.362 1.082 30 40 DDEB CC(=O)Oc1ccccc1C=Nn1c(O)nc2ccccc2c1=O 409364869 WHLHIXFSFXUEMV-UHFFFAOYSA-N 323.308 1.910 30 40 DDEB CNC(=O)[C@H]1CN(c2cc(C#N)ccc2C(F)(F)F)CCO1 97163676 PJTFPGUSSPMKJS-GFCCVEGCSA-N 313.279 1.528 30 40 DDEB C[C@H](O)C[C@H]1COCCN1C(=O)NCC#Cc1ccccc1 97161943 JGBDXSFJXXYYBW-HOCLYGCPSA-N 302.374 1.219 30 40 DDEB CCn1ncc2c1CCC[C@@H]2N[C@H](C)C(=O)N(C)CCC#N 76046987 AFNKGTJTSGOJBU-OCCSQVGLSA-N 303.410 1.631 30 40 DDEB C/N=C(/N[C@H]1CCN(c2cc(OC)cc(OC)c2)C1)N(C)C 95964376 RPXMYYPMRZLDLM-LBPRGKRZSA-N 306.410 1.420 30 40 DDEB COc1cc([C@H]2N=C(N[N+](=O)[O-])NC(C)=C2C(C)=O)ccc1O 5977633 SKKMCBKIDIHSST-CYBMUJFWSA-N 320.305 1.045 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)c(O)c1 4305415 KSLXZVZLLJCENW-CATFXYOHSA-N 312.325 1.629 30 40 DDEB C#CCNC(=O)CN(C)Cc1ccc(OC(F)(F)F)cc1 40063145 RRFMWCCHQFWCRH-UHFFFAOYSA-N 300.280 1.766 30 40 DDEB Cc1cc(N2CC[C@H](CNc3ncccc3C#N)C2)nc(N)n1 65474168 KUEUXKZROBBOMX-GFCCVEGCSA-N 309.377 1.572 30 40 DDEB CC(C)N1C(=O)N[C@@]2(CCN(Cc3ccccc3C#N)C2)C1=O 84597405 PDFRVJHJPFSWMQ-QGZVFWFLSA-N 312.373 1.463 30 40 DDEB N#Cc1ccc(Sc2nnc(C(F)(F)F)n2N)c(N)c1 78406670 VUFWGFSBCROVMP-UHFFFAOYSA-N 300.269 1.616 30 40 DDEB N#Cc1ccccc1N1CCN(C(=O)C2(O)CCCCC2)CC1 86569462 YFDSENHBPHPGGE-UHFFFAOYSA-N 313.401 1.902 30 40 DDEB C[C@H](C(=O)O)[C@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O 4537275 ZPVDVGHNEAXSRS-JWVXARRXSA-N 317.370 1.994 30 40 DDEB N#CC1(NC(=O)CN2CCc3c(ncn3C3CC3)C2)CCCC1 69444129 MWNOZJRJIBMFGB-UHFFFAOYSA-N 313.405 1.529 30 40 DDEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/[C@H]1CCS(=O)(=O)C1 100300418 TXETXFGFFUSCGA-OGPJEXMGSA-N 319.386 1.283 30 40 DDEB C=CCN(CCC(=O)N(C)CC(=O)OC)Cc1cccs1 69626158 RWZJIXUNTCFCIT-UHFFFAOYSA-N 310.419 1.758 30 40 DDEB N#Cc1ccc(OCC(=O)NC[C@H]2COc3ccccc3O2)cc1 6839863 PEZXUJSUHFPJOG-HNNXBMFYSA-N 324.336 1.893 30 40 DDEB N#Cc1nccnc1N1CCN(c2cc(F)ccc2F)CC1 96455890 AYYPZSNIHZFJGZ-UHFFFAOYSA-N 301.300 1.953 30 40 DDEB CC[C@@H]1CN(S(=O)(=O)c2cccc(F)c2C#N)C[C@H](C)O1 96427978 DMTOOTJUFBUSCZ-WDEREUQCSA-N 312.366 1.885 30 40 DDEB N#Cc1cccc(NC(=O)NC[C@H]2CN3CCC[C@@H]3CO2)c1 71846749 CZKCOAGVEIEQOJ-CABCVRRESA-N 300.362 1.543 30 40 DDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@]1(N)C#N 218189812 MMULWJRLWHWYNQ-AXFHLTTASA-N 315.192 1.181 30 40 DDEB N#Cc1ccccc1CSCCNC(=O)CNC(=O)C1CC1 40087103 WISXBELBIHBGMP-UHFFFAOYSA-N 317.414 1.434 30 40 DDEB C=CCN1CCC[C@]12CCCN(C(=O)Cn1ccccc1=O)C2 1614932707 BOHQNDXAPPOWMP-SFHVURJKSA-N 315.417 1.491 30 40 DDEB N#C[C@H](C(=O)Cn1ccccc1=O)c1nnc2n1CCCCC2 41509594 WAHJURCLSCQGLC-GFCCVEGCSA-N 311.345 1.043 30 40 DDEB C=CCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 3293623 BMVBQKBFWKSFQJ-UHFFFAOYSA-N 323.809 1.707 30 40 DDEB C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 12776392 OPGPKKNAEPBBQR-UHFFFAOYSA-N 308.359 1.380 30 40 DDEB CN(C(=O)COC(=O)C1=COCCO1)C1(C#N)CCCCC1 4871337 PYUHRKQQGHYPRC-UHFFFAOYSA-N 308.334 1.103 30 40 DDEB C=CCCCN(C)S(=O)(=O)c1cccc(-c2nnnn2C)c1 76062357 PABYDRJPCGCFBF-UHFFFAOYSA-N 321.406 1.464 30 40 DDEB CCC(CC)CS(=O)(=O)NC(=O)c1ccc(C#N)c(C)n1 72281565 DPJDMWWUAOJXHC-UHFFFAOYSA-N 309.391 1.758 30 40 DDEB CC(C)(C)n1cc(C#N)cc1NC(=O)N[C@H]1CCCNC1=O 72230535 GBUYCVYIWCUDLM-NSHDSACASA-N 303.366 1.515 30 40 DDEB CCC[C@](C)(NC(=O)C#Cc1ccc2c(c1)OCO2)C(=O)OC 84739982 LEYWWKPSRUFECP-KRWDZBQOSA-N 317.341 1.615 30 40 DDEB CC(=O)NCCNC(=O)c1c(C)oc(-n2cccc2)c1C#N 39978473 XQMLJCDOCPVPJA-UHFFFAOYSA-N 300.318 1.116 30 40 DDEB CC[C@H](C)N(CC(=O)OC)S(=O)(=O)c1cccc(C)c1C#N 282708544 SSEYOJNFYDFCSY-LBPRGKRZSA-N 324.402 1.829 30 40 DDEB C=CCNC(=O)[C@H](C)N1CCC(NC(=O)CC2CCCC2)CC1 66877598 JAYNQJVVKPWHAJ-AWEZNQCLSA-N 321.465 1.838 30 40 DDEB C=CCNC(=S)N/N=C/c1c(O)c2ccccc2n(C)c1=O 16364013 GJEZVGOTAIBLDK-RQZCQDPDSA-N 316.386 1.228 30 40 DDEB C#CCNC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C 32678800 GPFZSWLAMNTNOW-CQSZACIVSA-N 308.403 1.047 30 40 DDEB CS(=O)(=O)Nc1ccc(CNc2ncccc2C#N)cc1 52315701 NIXGHROEMMZBSL-UHFFFAOYSA-N 302.359 1.937 30 40 DDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@H]1c1ccc(O)c(OC)c1 102805309 JIXIHUAQPBKNEP-KADHNRKRSA-N 321.329 1.332 30 40 DDEB CC/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O 102442981 MODHLXHFTSUXCP-GZTJUZNOSA-N 305.309 1.460 30 40 DDEB N/C(=N/Cc1ccc(CN2CCCCC2)cc1)N1CCOCC1 104158047 HEFGBEJPLDQAHQ-UHFFFAOYSA-N 316.449 1.819 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N1C[C@H]2CCCN2C[C@@H]1C 72285269 SYZZXNCAUVWDPZ-DZGCQCFKSA-N 319.430 1.724 30 40 DDEB Cc1[nH]ncc1S(=O)(=O)Nc1cc(N(C)C)ccc1C#N 95417501 VSULLPPAHORHND-UHFFFAOYSA-N 305.363 1.457 30 40 DDEB C=CCOc1ccc(C(=O)N[C@H]2CC[S@@](=O)C2)cc1OC 78963713 YTOLGNRLOWMFLJ-QKVFXAPYSA-N 309.387 1.511 30 40 DDEB Cc1cc(C(=O)N[C@@H](C#N)C(C)(C)C)cc(S(N)(=O)=O)c1C 85440553 NELDFKRIDDNIAK-ZDUSSCGKSA-N 323.418 1.619 30 40 DDEB O=C(COc1ccc(Cl)cc1)NCC#CCN1CCCC1 75164612 JSRNIKNJFDJUPP-UHFFFAOYSA-N 306.793 1.934 30 40 DDEB C#CCCN1CCN(S(=O)(=O)c2cn([C@@H](C)CC)cn2)CC1 96472520 JBKFRQDGCIQUJC-AWEZNQCLSA-N 324.450 1.184 30 40 DDEB COC(=O)N1CCC[C@H]1C(=O)OCCOc1ccc(C#N)cc1 71898406 DTPRATQJYCPSGE-AWEZNQCLSA-N 318.329 1.711 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1 30604223 BKITUSAEFITSLC-UHFFFAOYSA-N 322.372 1.516 30 40 DDEB COc1cccc(C2=C(C(=O)/C=C/N(C)C)N3C=CO[C@@H]3N2)c1 100016121 HXESDKQQTOCBIV-IWAYRVGRSA-N 313.357 1.698 30 40 DDEB N#Cc1ccc(CN2CCN(C(=O)[C@H]3CCCO3)CC2)c(F)c1 29599471 KVURITXRPGXBJR-MRXNPFEDSA-N 317.364 1.521 30 40 DDEB CCN1C(=O)C(=NNc2ccccc2C)C(=O)N(CC)C1=O 103462163 JFGVMGNUSFCYFE-UHFFFAOYSA-N 302.334 1.594 30 40 DDEB CC[C@]1(C)NC(=O)N(CC(=O)OCc2cccc(C#N)c2)C1=O 24165962 NPTBSZZURYNWDI-INIZCTEOSA-N 315.329 1.322 30 40 DDEB COCCN1CCC[C@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C1 69874372 BVQNKNWJSWLIPB-ZDUSSCGKSA-N 304.350 1.989 30 40 DDEB Cc1cc(OCC(=O)N2C[C@H](C)O[C@@H](C)C2)c(C#N)c(C)n1 84076929 SYFHZRBSBHXJLF-RYUDHWBXSA-N 303.362 1.585 30 40 DDEB CC/N=C(/NCc1cccc(NC(C)=O)c1)N[C@H](C)COC 73579727 LWWUBTZCZQLPCW-GFCCVEGCSA-N 306.410 1.735 30 40 DDEB CCCCCCC[C@H]1OC(=O)CC[C@@H](O)/C=C/[C@@H](O)[C@H]1O 67902508 NGMQJZCKXKTQID-QVVRUFOYSA-N 300.395 1.691 30 40 DDEB biogenic,in-vitro N#Cc1ccc(O[C@@H]2CN(C3CCC3)Cc3ccnn3C2)nc1 306123338 AKMJHVVLYFZNOD-MRXNPFEDSA-N 309.373 1.965 30 40 DDEB CO[C@@H]1CCC[C@H]1OC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 78985568 MZFBIGVAPKEGKY-HUUCEWRRSA-N 318.373 1.907 30 40 DDEB N#Cc1cc(N)ccc1Sc1nnc(C(F)(F)F)n1N 78406609 WAGMTQIMZFVBIV-UHFFFAOYSA-N 300.269 1.616 30 40 DDEB C[C@H]1CN(C[C@H]2CCCN2c2ccc(C#N)nn2)C[C@@H](C)O1 195570842 XTDACOAFDRCFFX-VNHYZAJKSA-N 301.394 1.426 30 40 DDEB C[C@@H](C#N)NS(=O)(=O)c1cc(Br)ccc1F 96484825 XEYBSMXBLCCNHB-LURJTMIESA-N 307.144 1.779 30 40 DDEB Cc1noc([C@H]2COCCN2Cc2cc(F)ccc2C#N)n1 97096319 URSXMIPATHURAH-CQSZACIVSA-N 302.309 1.962 30 40 DDEB Cc1ccc([N+](=O)[O-])cc1NCC(=O)N(CCC#N)CCC#N 75110893 BUFNAJICTROZDJ-UHFFFAOYSA-N 315.333 1.971 30 40 DDEB COc1ccc(OC)c(/C(C)=N/Nc2nc(C)cc(=O)[nH]2)c1 12571388 VCMIQNPONKXMEN-VCHYOVAHSA-N 302.334 1.932 30 40 DDEB C#Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(N)=O)c1 40489804 YBKFMXMPHUNLPA-INIZCTEOSA-N 307.353 1.886 30 40 DDEB COCC/N=C(/N)NCCCNc1ccc(C(F)(F)F)cn1 58159574 RWHXOLXDGMBWHA-UHFFFAOYSA-N 319.331 1.453 30 40 DDEB Cn1cnnc1SCC(=O)N(CCC#N)c1ccc(F)cc1 3523755 FNPVGERUDBTRPE-UHFFFAOYSA-N 319.365 1.993 30 40 DDEB Cc1nc(CN(C)[C@H]2CCN(C[C@H](C#N)CCC#N)C2)no1 78899616 GVOKZNKGZQWHCX-KBPBESRZSA-N 302.382 1.328 30 40 DDEB Cn1cc(C#N)cc1/C(O)=N/S(=O)(=O)C[C@H]1CCCCO1 83766387 LTHDQBZFPVVCEX-LLVKDONJSA-N 311.363 1.100 30 40 DDEB C[C@H](CC/N=C(/N)N1CCOCC1)N(C)Cc1ccccc1 97011038 WWBSUHHMKQIBQG-OAHLLOKOSA-N 304.438 1.544 30 40 DDEB N#Cc1ncn(CCCN2C(=O)c3ccccc3C2=O)c1C#N 97050351 RMBSFSKGSKPLKK-UHFFFAOYSA-N 305.297 1.313 30 40 DDEB CCOCCCN/C(=N/CCOC)NCc1cccc(OC)c1 84801261 CKFVIAWUUACMMZ-UHFFFAOYSA-N 323.437 1.803 30 40 DDEB CCC(CC)[C@@H]1CCN(/C(=N\C)NC[C@H]2CN(C)CCN2C)C1 88860062 YOTNPOKDAMKTKL-SJORKVTESA-N 323.529 1.566 30 40 DDEB CNC(=O)C/C(N)=N/OCc1ccc(Br)cc1F 75093879 GQXIZPHKWYAWEV-UHFFFAOYSA-N 318.146 1.513 30 40 DDEB NC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1Br 33645550 YQDVWNNMMVWAFB-NYYWCZLTSA-N 303.141 1.524 30 40 DDEB C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2C(=O)c1conc1C 248056450 YQHBUBVWVUOCRV-CFVMTHIKSA-N 306.362 1.805 30 40 DDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccnc(F)c1 585108428 IGGKHRTWWGODHE-CHWSQXEVSA-N 303.337 1.612 30 40 DDEB N#Cc1ccc(N2C[C@H]3CCN(c4cccc(C#N)n4)[C@H]3C2)nc1 1889102947 JTYWSYAKXIVARX-ZBFHGGJFSA-N 316.368 1.935 30 40 DDEB N#Cc1ccc(CN2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1 9980695 JKWLPENBAMCACI-QGZVFWFLSA-N 313.401 1.629 30 40 DDEB COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)ccc1OC(C)C 4370255 VCUPDMISGKRDFF-LZYBPNLTSA-N 317.349 1.715 30 40 DDEB C=CCN(CCC(C)C)c1c(N)n(CCCC)c(=O)[nH]c1=O 73394734 BWNAHZYSKDTUQY-UHFFFAOYSA-N 308.426 1.957 30 40 DDEB C[C@H](C(=O)[C@H](C#N)C(=O)Nc1ccccn1)N1CCCCCC1 123953291 ABKPNHQZTRHZCB-KGLIPLIRSA-N 314.389 1.993 30 40 DDEB C=CCN1CC[C@@]2(CCCN(C(=O)c3ccnn3C)C2)C1=O 96224077 OCJYKHCIIDROSL-MRXNPFEDSA-N 302.378 1.061 30 40 DDEB CC(=O)/N=C1\NC(=O)/C(=C\c2ccc(OCC(=O)O)cc2)S1 97454702 AUUDXZGTGOKNOH-IZZDOVSWSA-N 320.326 1.256 30 40 DDEB N#Cc1cccc(C(=O)N2CCN(c3cccnc3)C(=O)C2)c1 585150226 MCABOHYFHVHHOX-UHFFFAOYSA-N 306.325 1.442 30 40 DDEB Cc1ccccc1C(=O)N[C@H](C(=O)/N=C1/NCCS1)C(C)C 36724630 NGTFHLFXRSLWBS-ZDUSSCGKSA-N 319.430 1.968 30 40 DDEB N#Cc1ccc(/C=c2\s/c(=C\C(=O)c3ccco3)[nH]c2=O)cc1 105631177 QAAFXVQWRKSRKQ-SRKDFGFSSA-N 322.345 1.393 30 40 DDEB N#Cc1ccc(OCCn2c(-c3ccccn3)noc2=O)cc1 58295219 ZNCQHXUEMZVJDT-UHFFFAOYSA-N 308.297 1.849 30 40 DDEB CN(CCC#N)C(=O)CN1CCC[C@@H]1C(=O)Nc1ccccc1 58213770 UBIKMQOXXMXTNB-OAHLLOKOSA-N 314.389 1.462 30 40 DDEB N#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)cc1 49170812 WLMVFVVXEYKNEE-MRXNPFEDSA-N 311.385 1.937 30 40 DDEB C/N=C(/NCc1ccccc1N(C)CCOC)N[C@@H]1C[C@H]1C 95964948 GGEYDVMQKRVEEQ-UKRRQHHQSA-N 304.438 1.843 30 40 DDEB CCOC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc2c(c1)OCO2 218130187 KHXHUKHPWIFVJF-KKUMJFAQSA-N 323.370 1.472 30 40 DDEB 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(O)cc1O 222320286 SARFGFVEVQWMID-VEKNJGPFSA-N 324.336 1.485 30 40 DDEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)/C=C/c3cccs3)C[C@H]21 1565551941 UWPUIFFMVSXPQF-QAMKJQMISA-N 318.398 1.386 30 40 DDEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3C[C@@H]4[C@@H]2OC(=O)[C@@H]4C3)cc1 104104474 LOLNOBBQLBFAFD-RORMEEMCSA-N 308.355 1.650 30 40 DDEB C=CCOc1ccc(C(=O)N[C@@H]2CCN(C3CC3)C2=O)cc1 89894001 REFFQQSOOLWKTJ-OAHLLOKOSA-N 300.358 1.745 30 40 DDEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccncc1 96249941 PLRVCGWVEUYTOO-JYJNAYRXSA-N 302.374 1.904 30 40 DDEB CS(=O)(=O)[C@@H](CO)/C(=N/O)c1ccc(-c2ccccc2)cc1 96524635 BJMWMKIPWPBRJL-MWWIPNPYSA-N 319.382 1.937 30 40 DDEB CC(C)(C)OC(=O)N1CCC[C@H](CCOS(C)(=O)=O)C1 95085220 MJYUVRHPGHPPSV-LLVKDONJSA-N 307.412 2.000 30 40 DDEB CCN=c1cc(C)nc(N2CCN(c3ncccc3C#N)CC2)[nH]1 1888850391 ISGOKWUILAONEV-UHFFFAOYSA-N 323.404 1.232 30 40 DDEB CNCCCc1n[nH]c(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c1C#N 108140297 BQHIDFKXNGANER-SDDRHHMPSA-N 301.394 1.808 30 40 DDEB CC(C)(C#N)c1ccccc1CN1CCN(CCO)C(=O)C1 95425736 ZKPXUWFGTQJMAF-UHFFFAOYSA-N 301.390 1.124 30 40 DDEB CO[C@@H](C)/C(N)=N/OCC(=O)N(Cc1ccsc1)C1CC1 75092371 YEQUUKFQVYOKQZ-JTQLQIEISA-N 311.407 1.563 30 40 DDEB COC(=O)c1ccc(C)c(S(=O)(=O)N[C@H](C#N)C(C)(C)C)c1 79104470 JMBZRXFTUDQRKV-CYBMUJFWSA-N 324.402 1.998 30 40 DDEB N#CCSc1ccccc1C(=O)N[C@H]1CCS(=O)(=O)C1 40467971 YTAOIGHSRQBNDD-JTQLQIEISA-N 310.400 1.219 30 40 DDEB CC(C)(C#N)CCN1CCC(Oc2ccnc(C(N)=O)c2)CC1 96494249 HNXKYKCABXMBJF-UHFFFAOYSA-N 316.405 1.964 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O 252515490 KKMRIGFACIQRHE-YRGRVCCFSA-N 311.334 1.409 30 40 DDEB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC#N 52659102 SFKPQQXOAKUPAR-ZDUSSCGKSA-N 304.346 1.690 30 40 DDEB CC(C)(NCC(=O)NCCC#N)c1ccc2c(c1)OCCO2 69413671 KAQNORRIOJHMQO-UHFFFAOYSA-N 303.362 1.312 30 40 DDEB C[C@H]1CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C[C@@H](C)O1 201416344 CMHFGRRZFHAJKV-TXEJJXNPSA-N 319.214 1.389 30 40 DDEB NC(=S)N/N=C/c1cc2c(cc1Br)OCO2 1680336 NZLADUYHXBOARV-KGVSQERTSA-N 302.153 1.345 30 40 DDEB C=CCO[C@H](C)C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1 68756988 YVWJGNGPSXHJPP-NVXWUHKLSA-N 318.417 1.595 30 40 DDEB C=CCn1c(=O)c(C(=O)OCC)c(O)c2cnc(SC)nc21 100038991 MUEXBLMEJCDDCM-UHFFFAOYSA-N 321.358 1.582 30 40 DDEB Cc1ccc(N/N=C(/C(=O)N2CCOCC2)C(N)=S)cc1C 8508016 UINNDWQPFFTWJJ-QGOAFFKASA-N 320.418 1.216 30 40 DDEB COCCCN1CC(=O)C(c2nc3ccc(C)cc3[nH]2)=C1N 5182898 DATLDZXQXTYZRN-UHFFFAOYSA-N 300.362 1.420 30 40 DDEB Cc1c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cnn1C 6921772 HBVDLNXJUGQEOO-AWEZNQCLSA-N 312.377 1.978 30 40 DDEB C#CCNC(=O)N[C@@H](C)CN1CCN(c2ccccc2)CC1 96431267 RSOYURZMGNVCOR-HNNXBMFYSA-N 300.406 1.130 30 40 DDEB CC(=O)c1sc(NC(=O)CN2CCOCC2)c(C#N)c1C 409384442 BZLMFJCOQJOACN-UHFFFAOYSA-N 307.375 1.402 30 40 DDEB CC(=O)C1=C(C)N(N)C(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 408731888 QLBCAKSTVLZMJI-LBPRGKRZSA-N 306.347 1.563 30 40 DDEB O=[N+]([O-])c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)o1 84642 OPPZELVZNWYSLG-NTUHNPAUSA-N 320.286 1.260 30 40 DDEB C/N=C1/S[C@@H](CC(=O)Nc2ccc(OC)cc2)C(=O)N1C 100865930 WKRSXOWECODOSU-AKCBPTIMSA-N 307.375 1.583 30 40 DDEB O=C(O)c1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1 30826575 ROALKSJNIQNBCJ-GDNBJRDFSA-N 304.327 1.697 30 40 DDEB N#CC1(NC(=O)Cn2cnc3ccsc3c2=O)CCCCC1 40476718 ILUROKHNJKGSGO-UHFFFAOYSA-N 316.386 1.801 30 40 DDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)cc1 286105 UEGGVCYRFMHWJR-CQSZACIVSA-N 319.313 1.153 30 40 DDEB N#Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1Cl 40528008 VQYUSJKEZLJSPO-SNVBAGLBSA-N 300.767 1.669 30 40 DDEB N#CC1(C#N)[C@H]2C=C[C@H](C1(C#N)C#N)[C@@]13CC(=O)O[C@@H]1C=C[C@@H]23 104281139 DNSIQTIUPSHMFJ-ZJAHRSJLSA-N 302.293 1.357 30 40 DDEB Cn1ncc2c(=O)[nH]c(CN(CC#N)Cc3ccccc3)nc21 53611870 MQWIGWUVLFYERL-UHFFFAOYSA-N 308.345 1.182 30 40 DDEB C[C@@H]1CCCN(C(=O)C2CCN(c3cnc(C#N)cn3)CC2)C1 106464509 PKWZFQGQBDCZDX-CYBMUJFWSA-N 313.405 1.823 30 40 DDEB COCC[C@H]1CCOC12CN(C(=O)c1cccc(C#N)c1)C2 306129192 HWZMRQUMHIJWCK-HNNXBMFYSA-N 300.358 1.826 30 40 DDEB C#CCNC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(C(F)(F)F)cc1 70037547 CUABOJOZJGBPMV-TZMCWYRMSA-N 324.302 1.974 30 40 DDEB N#Cc1ccc(N2CCCN(Cc3noc(C4CC4)n3)CC2)nc1 69976579 WRWFMQMRADDRIG-UHFFFAOYSA-N 324.388 1.926 30 40 DDEB CN(CC(=O)N(Cc1ccccn1)C1CC1)c1ccc(C#N)cn1 67784186 VIXHUZICPFLJTJ-UHFFFAOYSA-N 321.384 1.976 30 40 DDEB Cn1cc([C@H]2CCCN2CC(=O)NC2(C#N)CCCC2)cn1 71797324 CKNOHCFVKJHNEK-CQSZACIVSA-N 301.394 1.510 30 40 DDEB N#CCC[C@@H](C#N)CN1CCO[C@H](CNc2cccnn2)C1 78899921 LETRESOXUZQMID-UONOGXRCSA-N 300.366 1.033 30 40 DDEB N#CCC[C@@H](C#N)CN1CCO[C@@H](CNc2cccnn2)C1 78899926 LETRESOXUZQMID-KBPBESRZSA-N 300.366 1.033 30 40 DDEB C[C@@H]1CN(CCS(=O)(=O)c2cccc(C#N)c2)[C@H](C)CO1 95435858 HVLVNIZPEGIADP-CHWSQXEVSA-N 308.403 1.441 30 40 DDEB C#CCN1CCN(C(=O)Nc2ccc(SCC)nc2)CC1 95981856 DGWMVBUNDAEMSL-UHFFFAOYSA-N 304.419 1.976 30 40 DDEB Cc1c(CNC[C@H]2CCO[C@@H]2c2cnn(C)c2)cc(C#N)n1C 89536577 ADZULIUONHHZSX-DYVFJYSZSA-N 313.405 1.806 30 40 DDEB CCc1nnc(S)n1/N=C/c1ccc(N2CCOCC2)o1 408857746 PRARISJCDHFFHH-NTEUORMPSA-N 307.379 1.441 30 40 DDEB C=CCN1C(=O)CCC[C@@]12CCCN(S(=O)(=O)CC)C2 96050030 QXZFNMQJQHVYCL-AWEZNQCLSA-N 300.424 1.369 30 40 DDEB CC1(C)OB(c2ccc(C(=O)NCCC#N)cc2)OC1(C)C 218518320 UKHWUDSILSYFKO-UHFFFAOYSA-N 300.167 1.629 30 40 DDEB CCOc1ccc(N(CCC#N)C(=O)Cn2cnc(C#N)n2)cc1 14143476 GHJXCHNFYZBSCU-UHFFFAOYSA-N 324.344 1.495 30 40 DDEB C=CCSCC(=O)Nc1cccc(CN2C(=O)CNC2=O)c1 52566932 MUUBKEMSTBSOII-UHFFFAOYSA-N 319.386 1.596 30 40 DDEB N#Cc1ccccc1NC(=O)CSc1n[nH]c(=O)n1C1CC1 3398000 ATEKFKSPJMIHAS-UHFFFAOYSA-N 315.358 1.509 30 40 DDEB COc1ccc(/N=C(\O)N2CCN(c3cnccn3)CC2)cn1 82113552 KYJOBAYVQMBQAZ-UHFFFAOYSA-N 314.349 1.248 30 40 DDEB C/N=C(/NCCOC)NCc1ccc(OC)c(OC(F)F)c1 84136311 NLYVKUCLQCQFQI-UHFFFAOYSA-N 317.336 1.608 30 40 DDEB CC[C@@H]1CN(Cc2ccc(C#N)cc2F)CCN1C[C@@H](C)O 72279734 JZOFKHMZNPCTKI-CZUORRHYSA-N 305.397 1.974 30 40 DDEB CCCNC(=O)CCN/C(=N/C1CC1)NCCc1ccccn1 84756441 GGPSMGGEDMIGCD-UHFFFAOYSA-N 317.437 1.238 30 40 DDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)[C@H]1C=C[C@H]2C1 408718948 CGGFGNONSUUQNI-PYMUTGJUSA-N 301.258 1.329 30 40 DDEB CC(C)(O)[C@@H]1CCCN1C[C@H](O)COc1ccccc1C#N 528424338 MBUJOSKWLIDVNC-HOCLYGCPSA-N 304.390 1.533 30 40 DDEB C=CCO[C@@H]1CN(C(=O)c2cccnc2OC)[C@@H]2CCCO[C@H]12 96042373 GHWMKLNTJIFBDI-KFWWJZLASA-N 318.373 1.665 30 40 DDEB CN(C)c1cc(CNS(=O)(=O)c2ccc(C#N)cc2)ccn1 40512756 KWXSDXMMAHPERR-UHFFFAOYSA-N 316.386 1.498 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)c1ccc(-c2nc(C3CC3)no2)cc1 102687495 JVFSKWSQKSNAOY-GFCCVEGCSA-N 310.313 1.682 30 40 DDEB N#Cc1ccc(N2CCCN(C(=O)CCn3cccn3)CC2)cc1 46847829 XEWWEQOVAHXYEF-UHFFFAOYSA-N 323.400 1.884 30 40 DDEB CCNC(=O)CN1CCN(c2cccc(Cl)c2C#N)CC1 69737037 KOSAYEFWNNPRDE-UHFFFAOYSA-N 306.797 1.470 30 40 DDEB COC(=O)Cn1c(S[C@@H](C)C#N)nc2ccccc2c1=O 7753911 YLZBTXWRYZBCMN-VIFPVBQESA-N 303.343 1.574 30 40 DDEB Cn1cc([C@](C)(O)CNc2ccc([N+](=O)[O-])c(C#N)c2)cn1 97144937 XHXVJCDBXVVVIB-CQSZACIVSA-N 301.306 1.520 30 40 DDEB C#CCOc1ccccc1OC(=O)C[C@@H]1CCS(=O)(=O)C1 78655594 MWYMJTWUXJWUBJ-LBPRGKRZSA-N 308.355 1.429 30 40 DDEB N#Cc1ccc([N+](=O)[O-])cc1N1CCN(c2ccc(N)nc2)CC1 95407599 ATLXSOVXNRCMAR-UHFFFAOYSA-N 324.344 1.770 30 40 DDEB C#CCOc1ccc(NC(=O)NCc2nncn2C2CC2)cc1 85586178 DZPADTGRSXJGTO-UHFFFAOYSA-N 311.345 1.947 30 40 DDEB C=CCN1CC[C@]2(CN(c3ncc(CC)cn3)C[C@H]2C)C1=O 96201680 ZHWCWGBEJCHLOK-CXAGYDPISA-N 300.406 1.900 30 40 DDEB CCOC(=O)CN(CCC#N)C(=O)c1ccc([N+](=O)[O-])cc1 255188113 IPFQBAJJAABEGL-UHFFFAOYSA-N 305.290 1.514 30 40 DDEB N#CCCn1cnc2c(cnn2-c2ccc([N+](=O)[O-])cc2)c1=O 28922562 CLZXDYFZBVBIKZ-UHFFFAOYSA-N 310.273 1.404 30 40 DDEB CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@H](O)c1ccc(C#N)cc1 2518286 ANKVSTYQCCCVHX-NEPJUHHUSA-N 306.318 1.570 30 40 DDEB C#CCOc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OCC)c1 4454606 RUDNKMFIKABKSZ-OAHLLOKOSA-N 314.341 1.890 30 40 DDEB C[C@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C(=O)N[C@@]1(O)[C@H]2C 101014836 AZXRGFZUTBOBIM-UXWSRIHESA-N 320.352 1.418 30 40 DDEB O=S(=O)(N=C1NCN(C2CCCC2)CN1)c1ccccc1 22607956 HUZGNCAVPSDWFM-UHFFFAOYSA-N 308.407 1.084 30 40 DDEB CC(=O)N1CCC(=NOC(=O)c2ccc([N+](=O)[O-])cc2)CC1 408613740 ZVKZQBPEUFJTME-UHFFFAOYSA-N 305.290 1.750 30 40 DDEB CCN1CCN([C@@H](C)CN/C(=N\C2CC2)NC(C)(C)C)CC1 69843447 POOMWDMKSNKZRP-AWEZNQCLSA-N 309.502 1.509 30 40 DDEB C=CCn1c(S[C@@H]2CCOC2=O)nc2ccccc2c1=O 8282489 AFXQFQYNOJPBDS-GFCCVEGCSA-N 302.355 1.990 30 40 DDEB COc1ccc(/C=N/Nn2cncn2)cc1COc1ccccn1 4817259 MVJIJUJNKZUNED-DJKKODMXSA-N 324.344 1.838 30 40 DDEB CS(=O)(=O)NC[C@H]1CCCN(c2cccc(F)c2C#N)C1 71186376 FTOVXHTXVFVWHP-LLVKDONJSA-N 311.382 1.463 30 40 DDEB N#CCCn1cc(CN2CCNC(=O)CC2)c(-c2ccccc2)n1 93101514 KCRZLJHEKBEXGO-UHFFFAOYSA-N 323.400 1.786 30 40 DDEB Cc1cc(-c2noc(CNC(=O)c3cccc(C#N)c3)n2)no1 225812827 SFNJNFOFXZKBFW-UHFFFAOYSA-N 309.285 1.835 30 40 DDEB C=CCO[C@@H]1CN(S(=O)(=O)c2cccnc2)[C@@H]2CCCO[C@H]12 96042369 PXQNKPXJJJRBLE-KFWWJZLASA-N 324.402 1.205 30 40 DDEB COc1ccc(/C(=N/NC(N)=S)c2ccccc2)c(O)c1 5720326 CSJCIQGSOWPUSO-SAPNQHFASA-N 301.371 1.986 30 40 DDEB N#Cc1ccc(N2CCO[C@H](C(=O)N3CCCCC3)C2)nc1 1888834339 JXAJRWFUSSZRAU-AWEZNQCLSA-N 300.362 1.171 30 40 DDEB C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(N)cc2)c2ccccc21 565364 KOAAYJMGRWRAEL-LJQANCHMSA-N 320.348 1.709 30 40 DDEB COc1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cn2)cc1 40505632 MPGJEWDIOIDQIV-LZYBPNLTSA-N 306.347 1.184 30 40 DDEB C=CCn1c2c(c(=O)[nH]c1=S)CN(C[C@H]1CCCO1)CN2 20567692 DDBWUOAUUJKZIO-SNVBAGLBSA-N 308.407 1.456 30 40 DDEB COc1ccc(C(=O)Oc2ccc(/C=N/N=C(N)N)cc2)cc1 59399018 HEEXVMCKUFXUBF-VXLYETTFSA-N 312.329 1.522 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)c1cnn(-c2ccccc2Cl)c1C 102759103 YPJRQIHWHRUQIF-SNVBAGLBSA-N 316.748 1.903 30 40 DDEB C[C@H](CN/C(=N/C[C@@H]1CCCO1)N1CCCC1)Cn1cccn1 89895880 HDIHUFMHPBOURY-CVEARBPZSA-N 319.453 1.740 30 40 DDEB CC(C)CNC(=O)N1CCC[C@@H](CC(=O)NC(C)(C)C#N)C1 76020847 DNBONCIFJIAUKY-ZDUSSCGKSA-N 308.426 1.872 30 40 DDEB N#Cc1cccc(/C=C/C(=O)NCCCCN2CCOCC2)c1 58317707 FZKDLEBUCMYLRN-VOTSOKGWSA-N 313.401 1.800 30 40 DDEB N#Cc1cccnc1N1CCc2ncnc(N3CCOCC3)c2C1 65513579 SQOHVBDOHRUTPP-UHFFFAOYSA-N 322.372 1.143 30 40 DDEB C#CCNC(=O)CCN/C(=N\C1CCCCC1)NCCCOC 72271909 CQKYJGRUOBHNLQ-UHFFFAOYSA-N 322.453 1.030 30 40 DDEB N#CCNC(=O)Cc1cc2c(cc1Br)OCCO2 97166098 HAOKAPADYYYWTB-UHFFFAOYSA-N 311.135 1.403 30 40 DDEB CCN(CCN1CCCS1(=O)=O)[C@@H](C)c1ccc(C#N)cc1 95431079 KHNPBNZCADLUPA-AWEZNQCLSA-N 321.446 1.977 30 40 DDEB CN/C(=N/CCCN(C)c1ccccc1)N1CCC(O)CC1 73908321 BSTISFMKDNZSPO-UHFFFAOYSA-N 304.438 1.545 30 40 DDEB Cc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccncc2)C1=O 408529025 ZOBSGQKVTCRPLF-ZDUSSCGKSA-N 322.324 1.992 30 40 DDEB Cc1nsc(N2CCCN(c3ccc(C#N)cn3)CC2)n1 78557891 LCPNKUIQZVVNFP-UHFFFAOYSA-N 300.391 1.830 30 40 DDEB C=CCN1CCOC[C@]2(C1)CN(Cc1cccs1)CCO2 96229403 VGQRQQUFWJXKKY-INIZCTEOSA-N 308.447 1.837 30 40 DDEB C=CCOC[C@@H]1C[C@H]2OCCN(C(=O)Cc3ccccn3)[C@@H]2C1 96250458 LDQWSOGVVFMVRA-USXIJHARSA-N 316.401 1.833 30 40 DDEB CN1CCN([C@H](C(=O)/N=C2/NCCS2)c2ccccc2)CC1 68512682 DSVXQCIDFCJUGY-AWEZNQCLSA-N 318.446 1.194 30 40 DDEB N#Cc1cccnc1NCC/N=C(\N)NCCc1ccccc1 72272474 OGTGJYFHGWZQRX-UHFFFAOYSA-N 308.389 1.512 30 40 DDEB Cc1csc(=O)n1CCS(=O)(=O)c1ccc(C#N)cc1 96450944 SZJRKSSPKAUCDK-UHFFFAOYSA-N 308.384 1.564 30 40 DDEB CCCN1CNC(=NS(=O)(=O)c2ccc(Cl)cc2)NC1 19959303 VJZYWYBAEAPGJH-UHFFFAOYSA-N 316.814 1.205 30 40 DDEB COc1ccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc1O 4136558 KAUNQAPUEHHKPK-LZYBPNLTSA-N 317.349 1.623 30 40 DDEB C=CCOc1ccc(CNCCNC[C@@H](C)O)cc1OCC 22075897 QUAHIYCWLDWQRO-CQSZACIVSA-N 308.422 1.710 30 40 DDEB CCOc1cc(/C=N/NC(=N)N)cc(Br)c1O 1410757 ANMGMPLPVUXCOF-LHHJGKSTSA-N 301.144 1.370 30 40 DDEB N#Cc1cccnc1NCCNC(=O)CN1CCc2ccccc21 57171937 GBJVTNNUASOHPF-UHFFFAOYSA-N 321.384 1.544 30 40 DDEB N#CC1(NC(=O)CN2CCCC[C@H]2Cn2cccn2)CCCC1 70021813 YFCZMYGTYXMYAG-HNNXBMFYSA-N 315.421 1.690 30 40 DDEB C=C(Br)CNC(=O)COc1ccc(C(N)=O)cc1 49450783 SVTSWHNSJFQHNB-UHFFFAOYSA-N 313.151 1.189 30 40 DDEB C=CCN1CC2=C(C1=O)[C@@H](c1ccc(OC)cc1)NC(=O)N2C 4144241 ACVNWPGRZSLGRC-OAHLLOKOSA-N 313.357 1.674 30 40 DDEB CCc1ccc(-c2nnn(CC(=O)NC3(C#N)CCCC3)n2)cc1 7041211 UKZQSZVBPXEIEX-UHFFFAOYSA-N 324.388 1.855 30 40 DDEB N#C[C@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)[C@H]1CCOC1 95399356 DMKDHOQREIEEIA-GWCFXTLKSA-N 315.308 1.065 30 40 DDEB N#Cc1nc(NC(=O)[C@H]2[C@H]3[C@@H]4C[C@@H]5[C@@H]6C[C@@H]([C@@H]3[C@@H]64)[C@@H]52)[nH]c1C#N 573150024 IMWRAFXXMDNBAQ-OTRDUBGWSA-N 305.341 1.486 30 40 DDEB C#Cc1cccc(N(C)C(=O)CS(=O)(=O)N(CC)CC)c1 81346909 UXQYSSQDTYKLCL-UHFFFAOYSA-N 308.403 1.302 30 40 DDEB N#Cc1ccc(S(=O)(=O)CCn2ccc([N+](=O)[O-])n2)cc1 163135674 MUXKOFGRBPKFRA-UHFFFAOYSA-N 306.303 1.137 30 40 DDEB CCCNC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)CC#N)cc1 9446981 INSOCBPXAWQYER-NSHDSACASA-N 316.361 1.183 30 40 DDEB Cc1nn(C)c(C)c1/C=C/C(=O)[C@H](C#N)C(=O)Nc1ccccn1 100871227 VALDTBDYGOXQQC-NPQIQWPPSA-N 323.356 1.793 30 40 DDEB CO[C@@H]1C[C@H](O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](C)O1 4994947 PNKAKHFURWYOSW-DOERSZECSA-N 316.375 1.211 30 40 DDEB CN(CC(=O)Nc1ccc(C#N)c(Cl)c1)S(C)(=O)=O 46131421 AJISLHOIVFWKRZ-UHFFFAOYSA-N 301.755 1.042 30 40 DDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C 101312121 RGVIGJYXPRYZRZ-ASTIVABDSA-N 324.427 1.616 30 40 DDEB 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(O)cc1O 100231914 SARFGFVEVQWMID-HNRFAWNKSA-N 324.336 1.485 30 40 DDEB C=CCN(CCC(=O)NC(=O)NC)Cc1ccc(OC)cc1 54272508 MVLXMLQQDRHOKM-UHFFFAOYSA-N 305.378 1.529 30 40 DDEB Cc1ccc(-c2cc3c(=O)n(C/C(N)=N/O)ccn3n2)c(C)c1 57352221 PENPZASMICXRTF-UHFFFAOYSA-N 311.345 1.526 30 40 DDEB COc1ccccc1N1C[C@H](C(=O)N(CC#N)C2CC2)CC1=O 58291035 NVMMXBWXEQRVAV-GFCCVEGCSA-N 313.357 1.563 30 40 DDEB C=CCNC(=O)CO/N=C/c1ccc(OC(F)F)c(OC)c1 3320102 GVMMLXKSFYVSIO-QGMBQPNBSA-N 314.288 1.949 30 40 DDEB N#Cc1cccnc1NCCNS(=O)(=O)c1ccccc1 12947216 JICPQNWWYARQFY-UHFFFAOYSA-N 302.359 1.344 30 40 DDEB Cc1nnc2n1CCN(C(=O)[C@@H](C)Oc1cccc(C#N)c1)C2 69451839 QLHHJGTUBOWEHY-LLVKDONJSA-N 311.345 1.268 30 40 DDEB O=C(NCC#CCN1CCOCC1)c1nc2ccccc2s1 75164871 UXCLSWHBJZELKI-UHFFFAOYSA-N 315.398 1.362 30 40 DDEB N#Cc1cc2c([nH]c1=O)CCN(C(=O)Cc1ccc(F)cc1)C2 225680797 NTSLCTVDDGBDEO-UHFFFAOYSA-N 311.316 1.513 30 40 DDEB C=CCNC(=O)N1C[C@@H]2Oc3cc(F)ccc3C(=O)N(C)[C@@H]2C1 514290197 VERVRONEEYMRIC-OCCSQVGLSA-N 319.336 1.239 30 40 DDEB biogenic,in-vitro C[C@H]1CCCN(/C(N)=N/CCS(=O)(=O)CC2CCC2)C1 97237650 KNOKPKLXBCWUFR-LBPRGKRZSA-N 301.456 1.248 30 40 DDEB CO[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)[C@H]1Cc1cnn(C)c1 96200208 RYPAPGCCFHLVDG-DLBZAZTESA-N 324.384 1.764 30 40 DDEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(O)c(OC)c2)C1=O 479379 GFEGEHRRUBDARE-UXBLZVDNSA-N 304.302 1.488 30 40 DDEB C[C@@H](OC(=O)c1nccnc1N)C(=O)Nc1ccccc1C#N 22405562 PZTGBKWQVXKEFZ-SECBINFHSA-N 311.301 1.114 30 40 DDEB C#CCN1CCCC[C@@H]1C(=O)NCc1ccccc1COC 42739608 YVYRTOXGSAVCBW-QGZVFWFLSA-N 300.402 1.937 30 40 DDEB CCOC(=O)Cc1nnc(Sc2ccc(C#N)cn2)n1C 12823733 XAJWIYKSTBREFR-UHFFFAOYSA-N 303.347 1.339 30 40 DDEB C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)O 4226872 AUJYBYKYNPGFMV-MRVPVSSYSA-N 301.327 1.874 30 40 DDEB CCN(CC)C(=O)[C@@H]1CSCN1C(=O)c1cccc(C#N)c1 71185835 JZTPWSOACHPXAY-AWEZNQCLSA-N 317.414 1.942 30 40 DDEB C/N=C(/N[C@H]1CCN(Cc2cc(OC)cc(OC)c2)C1)N(C)C 97021833 GIXKWEQWWHVYFK-AWEZNQCLSA-N 320.437 1.415 30 40 DDEB CC(C)N1C(=O)N[C@@]2(CCN(Cc3cccc(C#N)c3)C2)C1=O 84597399 HPBLTOOZOIBLLQ-QGZVFWFLSA-N 312.373 1.463 30 40 DDEB CCOC(=O)/C(=C/c1ccccc1)C(=O)CCN1CCOCC1 31816687 QDCBAAMRZGQZTF-JQIJEIRASA-N 317.385 1.925 30 40 DDEB C=CCN1C(=O)N/C(=C/c2ccc(OC)c(OC)c2OC)C1=O 409136246 SBBWDKGSALGQHL-PKNBQFBNSA-N 318.329 1.791 30 40 DDEB C=C(C)COCCNC(=O)N1CCN(c2cc(C)[nH]n2)CC1 189995455 YOJPXGYCRQCTHN-UHFFFAOYSA-N 307.398 1.142 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(C#N)COC 218142120 CYLGQACPMKXGTR-ZNMIVQPWSA-N 323.370 1.472 30 40 DDEB Cn1cc(C(=O)N2CCN(CC#N)CC2)c(-c2ccccc2)n1 89246948 RLXCNLPMTHGEBX-UHFFFAOYSA-N 309.373 1.368 30 40 DDEB CC(=O)ON/C(=C1/C=C(F)C=CC1=O)C1CCN(C(C)=O)CC1 196607468 IPBANGZKRRRVCZ-PEZBUJJGSA-N 322.336 1.559 30 40 DDEB Cc1oc(NC(=O)COC(=O)c2cnn(C)c2C)c(C#N)c1C 22285305 ALGZLUUWHMMJGU-UHFFFAOYSA-N 316.317 1.606 30 40 DDEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)CC3=CCCCC3)C[C@H]21 2055750858 FLRHDVMKOZOMIS-HUUCEWRRSA-N 304.390 1.501 30 40 DDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1O 101021623 GGDMZZQDJVHGNY-ICXKTMQBSA-N 312.325 1.542 30 40 DDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1 101305829 SOOLRIOVWBFRMT-GNSSOAERSA-N 324.427 1.616 30 40 DDEB C[C@@H](Cn1cccn1)NC[C@H](O)COc1ccc(C#N)cc1 69777885 KJLFKLMNYPFPHI-ZFWWWQNUSA-N 300.362 1.173 30 40 DDEB C[C@@H](OC(=O)c1nccnc1N)C(=O)Nc1ccc(C#N)cc1 5040486 HFRLOIDAIMYGIE-SECBINFHSA-N 311.301 1.114 30 40 DDEB COC(=O)CN1CCN(c2cc(C#N)c3ccccc3n2)CC1 96453340 VWXKUQBBMRCBED-UHFFFAOYSA-N 310.357 1.401 30 40 DDEB Cc1nnc2n1CCN(C(=O)c1cn(CC#N)c3ccccc13)C2 72279863 VWXRSFYLDFZTEX-UHFFFAOYSA-N 320.356 1.721 30 40 DDEB Cc1nc(C)n(C[C@@H]2CN(Cc3cccc(C#N)c3)CCO2)n1 72253435 UJYPXRJHFMNTLW-KRWDZBQOSA-N 311.389 1.668 30 40 DDEB COCCC/N=C(/NCCOC)NCc1ccc(F)c(F)c1 95405064 XOJVRJKCJOXOBX-UHFFFAOYSA-N 315.364 1.683 30 40 DDEB Cc1ccc(NS(=O)(=O)c2ccc(C#N)nc2)c(C(=O)O)c1 89611961 IYNPTVJPJIBZQJ-UHFFFAOYSA-N 317.326 1.761 30 40 DDEB Cc1csc(CN(C)c2ccc(S(N)(=O)=O)cc2C#N)n1 78291754 AQHQOCRBFPTGLU-UHFFFAOYSA-N 322.415 1.607 30 40 DDEB Nc1cccc(C#Cc2cccc(C#Cc3cccc(N)n3)n2)n1 31872573 XHFQAENVWRIDMF-UHFFFAOYSA-N 311.348 1.836 30 40 DDEB N#Cc1cccnc1N1CCC(CNC(=O)c2ccno2)CC1 70928993 SLOIBRDKDPNBHY-UHFFFAOYSA-N 311.345 1.588 30 40 DDEB C[C@@H]1CCC[C@@H]2O[C@@H]2C(=O)c2c(O)cc(O)cc2CC(=O)O1 31161545 BVDHPBILFRQGEC-CVKUXFQVSA-N 306.314 1.706 30 40 DDEB biogenic,in-vitro N#CC1(C(=O)N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)CCCC1 1565550058 NVPJUKRJMDCNIS-CABCVRRESA-N 303.406 1.392 30 40 DDEB C#CCn1c(=O)c2c(OCCC)c(CC)cnc2n(C)c1=O 9649502 WIAAMNWUOZOQAS-UHFFFAOYSA-N 301.346 1.080 30 40 DDEB N#Cc1cccc(S(=O)(=O)N2CCO[C@H]3CCCC[C@@H]32)c1 40554289 HUFWUUAIDRXDBY-GJZGRUSLSA-N 306.387 1.890 30 40 DDEB CCOC(=O)N[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 40539183 QHADEQZPNHUINH-CQSZACIVSA-N 301.346 1.909 30 40 DDEB C=Cc1ccc(S(=O)(=O)O[C@@H]2CCS(=O)(=O)C2)cc1 3156342 DAOVLFFUOGMZJV-LLVKDONJSA-N 302.373 1.222 30 40 DDEB N#Cc1c2c(c(=S)n(CCN3CCOCC3)c1N)CCCC2 20623256 OEDQEILVYFBNGX-UHFFFAOYSA-N 318.446 1.882 30 40 DDEB N#Cc1cccc(C(=O)OCc2cc(=O)n3ccccc3n2)c1 32747254 TXWXEUWESZGXGB-UHFFFAOYSA-N 305.293 1.923 30 40 DDEB C=CCC1([C@H](CC(C)=O)c2ccccc2)C(=O)NC(=O)NC1=O 59369445 CYIBRMKJYIOLFC-CYBMUJFWSA-N 314.341 1.678 30 40 DDEB Cn1nc(CC(=O)OC/C(O)=N/C2CC2)c2ccccc2c1=O 22496827 XYRSYNZWXLOVGL-UHFFFAOYSA-N 315.329 1.138 30 40 DDEB CN(CCNC(=O)C1(C#N)CCCC1)C(=O)C1(C#N)CCCC1 119361570 QAXAZDHQRYRTCS-UHFFFAOYSA-N 316.405 1.729 30 40 DDEB C=CCn1c(C)cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c1C 8573009 IFUCBGYOWALDOI-UHFFFAOYSA-N 318.402 1.931 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CSc1nc([C@@H]2CCCO2)n[nH]1 14066065 DOOWRQJAEJDHRX-HZMBPMFUSA-N 323.422 1.803 30 40 DDEB N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2 5321855 XLOGJOFBSDHENQ-UHFFFAOYSA-N 300.299 1.796 30 40 DDEB N#CCOC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 7566979 KYCCCCQKKQUXNL-SNVBAGLBSA-N 311.384 1.646 30 40 DDEB C#CCNC(=O)NCC[C@H]1CCCN(C(=O)OC(C)(C)C)C1 78714643 GMGHHXHIGJRKLS-CYBMUJFWSA-N 309.410 1.956 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@@H]1[C@H]1CCC[C@@H]1O 521398588 SANGSVGSBIMVTB-BMFZPTHFSA-N 317.345 1.833 30 40 DDEB Cn1cccc1/C(O)=N/S(=O)(=O)N1CCc2ccccc21 78556635 XDNLRKIYMZTROS-UHFFFAOYSA-N 305.359 1.637 30 40 DDEB C=CCNC(=O)[C@]1(Cc2cc([C@H]3CCOC3)no2)CCCNC1 72394753 PHKKBKBIEOYGDZ-GUYCJALGSA-N 319.405 1.393 30 40 DDEB CCc1nnc2n1C[C@@H](NC(=O)CCc1ccc(C#N)cc1)CC2 97198668 KDJZTUTXCWFFMQ-HNNXBMFYSA-N 323.400 1.776 30 40 DDEB N#CC1(C(=O)N2CCCN(c3cccnn3)CC2)CCCCC1 69975233 XYFVTIZTJYGSDA-UHFFFAOYSA-N 313.405 1.989 30 40 DDEB C=CCNC(=O)[C@H](C)Nc1ccc(NS(C)(=O)=O)c(C)c1 32771622 HFOKKQGOTKEUIH-NSHDSACASA-N 311.407 1.469 30 40 DDEB COc1cccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1 88946 QCKORMGUQHLBJR-MHWRWJLKSA-N 315.354 1.768 30 40 DDEB N#Cc1ccc(COC(=O)c2ccc(S(N)(=O)=O)cc2)cc1 3339931 OPHDVUMYOQLTKO-UHFFFAOYSA-N 316.338 1.563 30 40 DDEB C/N=C1\S[C@H](C(=O)Nc2ccc(C(=O)O)cc2)CC(=O)N1C 2728177 ZNGUCXGGRXOANK-PQJBRBTKSA-N 321.358 1.273 30 40 DDEB COc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)c(OC)c1OC 12571336 MAIOSNFIDURVCL-LZYBPNLTSA-N 318.333 1.550 30 40 DDEB COC(=O)c1ccc(F)cc1NCC(=O)N[C@@](C)(C#N)C1CC1 55860365 KKXHJRKKRHXRDF-INIZCTEOSA-N 319.336 1.833 30 40 DDEB NS(=O)(=O)c1ccc(N/N=C2/C[C@H]3CC=C[C@H]23)c([N+](=O)[O-])c1 35383884 UGJCDUHYPUFGBK-GYWFLFEGSA-N 322.346 1.606 30 40 DDEB C=CCCCN(C)C(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 108457397 CAWSZKJGFLRVAN-DDHJSBNISA-N 302.374 1.218 30 40 DDEB C#Cc1cccc(NC(=O)CNC(=O)c2ccc(N(C)C)nc2)c1 58201789 QDMNWOXUTPNKDD-UHFFFAOYSA-N 322.368 1.497 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 408718947 CGGFGNONSUUQNI-OLNKJPMGSA-N 301.258 1.329 30 40 DDEB C/N=C(/NCCc1cc(C)ccc1OC)NCc1ccnn1C 95397705 LDXHOVSLHDTHHO-UHFFFAOYSA-N 315.421 1.645 30 40 DDEB C=C(Cl)CS(=O)(=O)N1CCC(C(=O)N(CC)CC)CC1 195578774 AVXMAYLSHVDTNC-UHFFFAOYSA-N 322.858 1.649 30 40 DDEB C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1cccc(C#N)c1)CS2 7265421 JANRZZUIGKBFJP-SWLSCSKDSA-N 301.371 1.951 30 40 DDEB Cc1nnc(CN2C[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)o1 1888854635 KCQCAKSWBXXWED-KBPBESRZSA-N 310.361 1.213 30 40 DDEB C=CCN[C@H](CC(=O)Nc1ccc(OC(F)F)cc1)C(=O)O 5258805 LGHLSEOJZZACQR-LLVKDONJSA-N 314.288 1.845 30 40 DDEB Cc1c([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc(C#N)n1C 5206433 XBGIHZHRDXXRNJ-HNNXBMFYSA-N 308.345 1.819 30 40 DDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1 891614 BUAWQKGJEZVHBT-ZDUSSCGKSA-N 307.277 1.283 30 40 DDEB C=CCNC(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 7871947 DNYGKTRYZIQOAS-UHFFFAOYSA-N 304.318 1.033 30 40 DDEB CCOC(=O)[C@@H](C#N)[C@H](c1cccnc1)c1c(O)n[nH]c1C 547226 WLXUWOHHXPASMA-AAEUAGOBSA-N 300.318 1.654 30 40 DDEB C=CCOc1ccc(CN(C)[C@H](C)C(=O)N2CCNC2=O)cc1 24993357 XAMNTBCFCCAFDA-CYBMUJFWSA-N 317.389 1.624 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccncc1 12558157 GBRJCKWOYFWNNA-UHFFFAOYSA-N 310.357 1.507 30 40 DDEB CC(C)C[C@@H]1NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O 3487649 QWENYZBMVFNFBZ-ZDUSSCGKSA-N 314.345 1.463 30 40 DDEB C=CCNC(=O)CSc1nnc(Cc2ccccc2F)n1N 3519698 QDAHQDGAQWUUFH-UHFFFAOYSA-N 321.381 1.116 30 40 DDEB C#CCNC(=O)N(C)C1CCN(c2ncnc3ccccc23)CC1 69892987 AJOZHRLBPQMACQ-UHFFFAOYSA-N 323.400 1.873 30 40 DDEB C=CCNC(=O)[C@H](C)Sc1nnnn1-c1cccc(F)c1 18593399 STOJZVSMXOHYHB-VIFPVBQESA-N 307.354 1.584 30 40 DDEB C[C@H](C#N)CN(C)CC(=O)N1CCN(c2ccccc2)CC1 71824925 ZMWVPGCTWWYFQU-OAHLLOKOSA-N 300.406 1.427 30 40 DDEB N#Cc1ncn(Cc2cc(=O)n3cc(Cl)ccc3n2)c1C#N 97050377 UZQULDKDXDEKRU-UHFFFAOYSA-N 310.704 1.336 30 40 DDEB C[C@@H](CNC(=O)Nc1ccc(F)cc1C#N)N1CCOCC1 97473146 HCSAYCJQLXJCPX-NSHDSACASA-N 306.341 1.540 30 40 DDEB C=CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)C1CCCCC1 225401243 VYXKAJLRFVJXDC-LSDHHAIUSA-N 307.438 1.448 30 40 DDEB biogenic,in-vitro C=CCn1c(SC)ncc(S(=O)(=O)c2ccccc2)c1=O 80346013 CUWLFGYRYYUVJP-UHFFFAOYSA-N 322.411 1.984 30 40 DDEB N#CC1(C(=O)NCCC(=O)NCc2ccccn2)CCCCC1 97373357 KSEQYMKBRWBHCE-UHFFFAOYSA-N 314.389 1.678 30 40 DDEB C#CCNC(=O)N1CCN(C(=O)CCCc2ccccc2)CC1 69414159 ALPQWVQFRPFHDM-UHFFFAOYSA-N 313.401 1.496 30 40 DDEB CN([C@@H]1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 1888856850 MMQFAFOYNSYMEC-OAHLLOKOSA-N 319.430 1.557 30 40 DDEB C=CCn1c(=O)c(C(=O)NC)c(O)c2cc(OC)c(OC)cc21 100643312 ZXOHDFFOKFCYHC-UHFFFAOYSA-N 318.329 1.270 30 40 DDEB Cc1cc(C)c(C#N)c(S[C@@H](C(=O)NC(N)=O)C(C)C)n1 9366150 BXABEHPNQJVRFA-LLVKDONJSA-N 306.391 1.882 30 40 DDEB N#CC1(C(=O)N[C@H]2CC(=O)N(Cc3ccccc3)C2)CCCC1 71847714 VCULFBLXZOZIGF-HNNXBMFYSA-N 311.385 1.988 30 40 DDEB C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(C)C2=O)cc1OC 409188732 FVLQTHKJMXOBOB-YRNVUSSQSA-N 320.732 1.883 30 40 DDEB C[C@H]1CC[C@H](CO)CN1S(=O)(=O)c1cccc(F)c1C#N 95454462 IMIZBWHHVSNQRG-QWRGUYRKSA-N 312.366 1.479 30 40 DDEB CCc1ccc(C(=O)N[C@H](C#N)[C@H]2CCOC2)cc1[N+](=O)[O-] 95405825 CMFYGOINIIDQOJ-QWHCGFSZSA-N 303.318 1.816 30 40 DDEB CCOCCCN/C(=N/CCOC)NCc1cccnc1OC 78751784 DZQAHUBFDCINND-UHFFFAOYSA-N 324.425 1.198 30 40 DDEB COC[C@@](C)(C#N)NC(=O)Cc1c[nH]c2cccc(OC)c12 95995263 DRGOOMFENAPNJD-MRXNPFEDSA-N 301.346 1.764 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H]1CCCO1 32814926 NISHNRMTXOVUMD-GFCCVEGCSA-N 303.362 1.091 30 40 DDEB N#Cc1cc(N)ccc1N1CCN(C(=O)c2cccnc2)CC1 70462155 YHQJYVKBIJWCBT-UHFFFAOYSA-N 307.357 1.498 30 40 DDEB COc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)c(OC)c1 97940146 SONHBBALOAIAAR-XBXARRHUSA-N 305.286 1.324 30 40 DDEB C=C(C)COC(=O)CCCNC1=NS(=O)(=O)c2ccccc21 16660841 ZESNUVMTDGPSBX-UHFFFAOYSA-N 322.386 1.625 30 40 DDEB Oc1cccc(/C=N/NC(=S)N/N=C/c2cccc(O)c2)c1 1682585 WRLBBUOCAZZGJO-CZCYGEDCSA-N 314.370 1.930 30 40 DDEB CC(C)(C)c1nnc(N/N=C/c2ccccc2[N+](=O)[O-])[nH]c1=O 6186866 YJZOSIRZYYEDLV-OVCLIPMQSA-N 316.321 1.817 30 40 DDEB C=CCN1C(=O)CCC12CCC(NC(=O)c1ncn(C)n1)CC2 2055819401 GRMLLQGPXIHNSE-UHFFFAOYSA-N 317.393 1.035 30 40 DDEB CN(C)c1ccnc(N2CCN(Cc3ccc(C#N)cc3)CC2)n1 770444031 UMSGHOWQCQVTQY-UHFFFAOYSA-N 322.416 1.736 30 40 DDEB C=CCn1cnnc1SCCC(=O)NC(=O)NC1CCCC1 25579116 DBIJPEGDMNKVNE-UHFFFAOYSA-N 323.422 1.715 30 40 DDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC1CCCC1 408707476 BUUQTMHMMXFXOP-UHFFFAOYSA-N 315.373 1.600 30 40 DDEB CCC(=O)N1CC[C@@H](NC(=O)N[C@@H](C)c2cccc(C#N)c2)C1 89941572 QCMVZWYWRMNFSV-SWLSCSKDSA-N 314.389 1.929 30 40 DDEB C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 7667702 VUYGDKRRJFNIDY-UHFFFAOYSA-N 306.387 1.934 30 40 DDEB COCCCN/C(=N/[C@H](C)[C@H]1CCCO1)NCc1cccnc1 95350536 YZBXFEZFMJJCDO-GDBMZVCRSA-N 320.437 1.721 30 40 DDEB N#Cc1ccc(CNc2ccc(S(N)(=O)=O)cc2C#N)cc1 95409117 KDDVLTAPLKIMBV-UHFFFAOYSA-N 312.354 1.689 30 40 DDEB N#CCCN(CCC#N)C(=O)CN(CCO)c1cccc(F)c1 79065468 SOUQZRXLXRABAP-UHFFFAOYSA-N 318.352 1.280 30 40 DDEB CCOc1cc(/C=N/Nc2nnc(CC)n2N)cc(Cl)c1O 15081741 YKKBWMISAMXGRZ-FRKPEAEDSA-N 324.772 1.758 30 40 DDEB Cc1nn(C[C@@H](O)COCc2cccs2)c(=O)c(C#N)c1C 45821593 MJPHHIUWOUOXKX-GFCCVEGCSA-N 319.386 1.371 30 40 DDEB C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1 8223258 ZVUAJYBLOFJBHN-SECBINFHSA-N 302.783 1.309 30 40 DDEB Brc1ccc(/C=N\C23CN4CN(CN(C4)C2)C3)cc1 102786057 GUZDSVLRXCACQC-BNCCVWRVSA-N 321.222 1.426 30 40 DDEB NCCC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F 103711493 FSDHOPLHTUEUTL-UHFFFAOYSA-N 302.165 1.622 30 40 DDEB Cc1cc(CN(C)/C(O)=N/c2nc(-c3ccco3)n[nH]2)[nH]n1 48140002 ZJXIOIZSUDASDC-UHFFFAOYSA-N 301.310 1.774 30 40 DDEB C#CCNC(=O)[C@@H]1CCN(c2cccc(Br)c2)C1=O 48224014 YXILRJSWMPTKDV-LBPRGKRZSA-N 321.174 1.551 30 40 DDEB CCOc1ccccc1C(=O)NCC(=O)N(C)C[C@H](C)C#N 63747542 NMNPUSJFSHFOFZ-GFCCVEGCSA-N 303.362 1.433 30 40 DDEB CN(C)/C(N)=N/CCCN1CCN(c2cccc(Cl)c2)CC1 178570175 YTOSIRBQSAGZCL-UHFFFAOYSA-N 323.872 1.728 30 40 DDEB C=CCOc1ccccc1C(=O)N1CCC[C@H](S(C)(=O)=O)C1 95943058 XMZGEABVHIWSTB-ZDUSSCGKSA-N 323.414 1.901 30 40 DDEB COc1ccc(/C=N\NS(=O)(=O)c2ccc(N)cc2)cc1 31623490 PTMGWNBTVCITAX-YBEGLDIGSA-N 305.359 1.590 30 40 DDEB CS(=O)(=O)CCCN1CCN([C@H](C#N)c2ccccc2)CC1 88523727 MQZNLWIGQIXEJM-MRXNPFEDSA-N 321.446 1.304 30 40 DDEB C=CCN1CC2(CCN(Cc3ccncc3)CC2)OCC1=O 96062141 ZEGYJIDKXXJXRQ-UHFFFAOYSA-N 301.390 1.461 30 40 DDEB C[C@H](C#N)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 97371921 CVLSMUGXLHJIMH-LLVKDONJSA-N 311.382 1.480 30 40 DDEB CN([C@@H]1CCCN(c2cccc(C#N)n2)C1)S(=O)(=O)C1CC1 2086889375 PSQALMHTUMSJOX-CYBMUJFWSA-N 320.418 1.346 30 40 DDEB N#C[C@]12C(N)=N[C@]3(OCCS3)[C@]1(C#N)[C@@H]2Cc1ccccc1 103028014 YIISYQKFFXJCTR-BVUBDWEXSA-N 310.382 1.667 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)Cn1cccc(C(F)(F)F)c1=O 58223777 YGKRYDHIURDMIV-SNVBAGLBSA-N 315.295 1.875 30 40 DDEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1 12814107 WPTAAKYNVMRBAB-UHFFFAOYSA-N 306.387 1.224 30 40 DDEB C=CCNC(=O)NCc1cccc(C(=O)NC[C@@H]2CCCO2)c1 63315152 LXIRYRJGXAIVSL-HNNXBMFYSA-N 317.389 1.581 30 40 DDEB N/C(Cn1cncn1)=N\OC(=O)c1ccc(Cl)cc1Cl 13571649 UIXCRPZRFSCPIK-UHFFFAOYSA-N 314.132 1.714 30 40 DDEB COc1ccc(C(=O)O/N=C(\N)c2cnn3cccnc23)cc1 13644265 ZQBBMGCVMBXQSN-UHFFFAOYSA-N 311.301 1.215 30 40 DDEB C=CCN(CC(=O)O)C(=O)c1cc(Br)cn1CC 92462455 SQZDAIXRGMACGI-UHFFFAOYSA-N 315.167 1.983 30 40 DDEB C=CCn1c(=O)c2c(nc(CO)n2CCC)n(CCCC)c1=O 84750163 SBYGPVYQQSTLOU-UHFFFAOYSA-N 320.393 1.248 30 40 DDEB C=CC/N=C(/NCCc1noc(CC)n1)NCc1ccco1 95405738 PLTNYSUGIIEUHO-UHFFFAOYSA-N 303.366 1.689 30 40 DDEB N#Cc1cc(F)c(N2CCC(CS(N)(=O)=O)CC2)c(F)c1 75051059 JTTONVRKZGQBFW-UHFFFAOYSA-N 315.345 1.341 30 40 DDEB CC1=CC(=O)/C(=C\NCCc2nc(-c3ccco3)no2)C(=O)O1 1547200794 GAKHIWHXKCBQCD-CSKARUKUSA-N 315.285 1.375 30 40 DDEB O=S(=O)(C[C@H]1CCCCO1)/N=C(\O)CCCn1cccn1 78556614 CLGFZNVUOTTYPG-GFCCVEGCSA-N 315.395 1.519 30 40 DDEB CN(CC#N)C[C@H](O)COc1cc(F)cc(Br)c1 225488511 OXIPSQULZIZIEB-NSHDSACASA-N 317.158 1.783 30 40 DDEB C=CCOC[C@@H]1CN(C(=O)c2cnccn2)Cc2ccnn2C1 96189025 PHVHAVWIOBVUMS-CYBMUJFWSA-N 313.361 1.148 30 40 DDEB C#Cc1cccc(NCC(=O)N[C@@H](C(=O)NC)c2ccccc2)c1 95417941 TYLSPGAMWKOSTR-GOSISDBHSA-N 321.380 1.683 30 40 DDEB CCCCCCC[C@@H]1OC(=O)CC[C@H](O)C=C[C@H](O)[C@H]1O 585660643 NGMQJZCKXKTQID-ORIJERBGSA-N 300.395 1.691 30 40 DDEB biogenic,in-vitro O=S1(=O)C[C@H](/N=C/c2ccoc2)[C@@H](/N=C/c2ccoc2)C1 5906513 KLMRWHOPGISJKP-QJZGCGIZSA-N 306.343 1.576 30 40 DDEB CCn1c(=O)n(CC(=O)N[C@](C)(C#N)C(C)C)c2ccccc21 14117655 KYMVSSIKVGXSHB-QGZVFWFLSA-N 314.389 1.877 30 40 DDEB CCOC(=O)/C(=N/Nc1cc(C(=O)O)cc(C(=O)O)c1)C(C)=O 3173256 RCOCUHAILBBAEW-LFIBNONCSA-N 322.273 1.003 30 40 DDEB COc1ccc(CN2C[C@H](C(=O)N[C@@H](C)CC#N)CC2=O)cc1 69563395 ZZYIZJFGAYFBTQ-GXTWGEPZSA-N 315.373 1.462 30 40 DDEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc3c(c2)OCCO3)C(=O)O1 3581873 ZEVONAYHYJHSBU-WPTTZPOMSA-N 314.293 1.686 30 40 DDEB Cc1nn(CC(=O)NCCc2cccs2)c(=O)c(C#N)c1C 14233734 BBZXVGGHAUIPTK-UHFFFAOYSA-N 316.386 1.152 30 40 DDEB C=CCN1C(=O)N=C(O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O 19419583 IZVKFOMEOFXAJV-TWGQIWQCSA-N 317.257 1.789 30 40 DDEB C=C(C)CN1CCC(NC(=O)NC[C@@H](C)Cn2cccn2)CC1 71879760 WWDUYAHBSVWHOE-OAHLLOKOSA-N 319.453 1.859 30 40 DDEB C#CC[C@@H](NC(=O)[C@@H](O)c1cc(Cl)cc(Cl)c1)C(N)=O 97230389 KNEQPKCVNRVSQV-MNOVXSKESA-N 315.156 1.020 30 40 DDEB CCN(CCC1CCN(CC(=O)NCC#N)CC1)CC(C)C 95459573 ORCHXBQOJADYTE-UHFFFAOYSA-N 308.470 1.706 30 40 DDEB CC(C)n1cc(C#N)c(NC(=O)N[C@@H](C)c2cnn(C)c2)n1 95434535 BTRNMCFUBZDAHK-JTQLQIEISA-N 301.354 1.952 30 40 DDEB O=[N+]([O-])c1ccc(N/N=C\c2ccccc2S(=O)(=O)O)nc1 31560987 BHABYISZMMALPA-AUWJEWJLSA-N 322.302 1.683 30 40 DDEB C=CCN1CCOCC2(CCN(C(=O)C3CC(F)C3)CC2)C1 585102440 LNRSYLDLUQJJJB-UHFFFAOYSA-N 310.413 1.862 30 40 DDEB C=CCN1CC[C@@H]2CN(C(=O)c3ccnc(F)c3)C[C@H]2C1=O 585107868 XMRMLVDQUJOQFF-CHWSQXEVSA-N 303.337 1.327 30 40 DDEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@@H]([N+](=O)[O-])[C@H]2c1cccs1 100255110 GJDWWZRWWXBBOT-WPRPVWTQSA-N 322.346 1.548 30 40 DDEB C#CCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C 22761513 GPFZSWLAMNTNOW-AWEZNQCLSA-N 308.403 1.047 30 40 DDEB CN(C)C[C@@H](O)Cn1cc(Nc2cccc(F)c2C#N)cn1 70013117 OSYCXCXAFQRFBD-GFCCVEGCSA-N 303.341 1.560 30 40 DDEB CCOC(=O)[C@H]1CCCN(CC(=O)Nc2ccccc2C#N)C1 6154853 ONVOSJHJBKZBCM-AWEZNQCLSA-N 315.373 1.772 30 40 DDEB O=c1ccc(-c2cccs2)nn1C/C(O)=N/c1ncn[nH]1 95477341 FSODAEIIUHXZBC-UHFFFAOYSA-N 302.319 1.378 30 40 DDEB CC(C)[C@@H](C#N)NC(=O)[C@@H]1CN(Cc2ccccc2)CCO1 95400541 IUPDDMZBPOMUAC-CVEARBPZSA-N 301.390 1.552 30 40 DDEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1ccncn1)C2 96039688 WSFWLJBRPDXTKX-RDJZCZTQSA-N 317.389 1.691 30 40 DDEB CCCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 256106631 HICSQFRUQXWIGI-SEBNEYGDSA-N 322.467 1.270 30 40 DDEB C[C@H](OC(=O)C1=COCCO1)C(=O)Nc1ccccc1C#N 2639302 HJCLUWIYCSEZQA-JTQLQIEISA-N 302.286 1.317 30 40 DDEB Cc1ccc(-c2ccc(=O)n(CC(=O)NCCC#N)n2)s1 69520754 PADHYJDDTPQEAW-UHFFFAOYSA-N 302.359 1.310 30 40 DDEB Cc1nn(C)c(Cl)c1CNCCNc1ncccc1C#N 71825412 IODCFGYLNMVEIB-UHFFFAOYSA-N 304.785 1.850 30 40 DDEB COc1ccc(NC(=O)CO/N=C(/N)C(F)(F)F)cc1OC 89464648 VFJPRHJXTSPENG-UHFFFAOYSA-N 321.255 1.493 30 40 DDEB C=CCNC(=O)Cn1cc(COc2ccc(OC)cc2)nn1 227167773 GHSVMICTNCATCO-UHFFFAOYSA-N 302.334 1.168 30 40 DDEB CC(C)CS(=O)(=O)N1CCC(Nc2ccc(C#N)nc2)CC1 195551536 CVFTVCRVGUFCFY-UHFFFAOYSA-N 322.434 1.815 30 40 DDEB COC(=O)[C@]1(C)CCN(C(=O)NCC#Cc2ccccc2)C1 96471318 VYRGCEIIFHVQJQ-QGZVFWFLSA-N 300.358 1.633 30 40 DDEB Cc1noc([C@@H]2C[C@H](NC(=O)c3ccc(C#N)cc3)CN2C)n1 12530019 LTERQUODDAHNFD-KBPBESRZSA-N 311.345 1.425 30 40 DDEB biogenic,in-vitro C=CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cnn(C)c1C 20606470 PBQAKSUKGVUQJE-ZDUSSCGKSA-N 314.349 1.338 30 40 DDEB C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 4558710 QUXUYYNPANUCPL-CQSZACIVSA-N 322.430 1.698 30 40 DDEB C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(N)cc2)c2ccccc21 565363 KOAAYJMGRWRAEL-IBGZPJMESA-N 320.348 1.709 30 40 DDEB CNC(=O)c1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 24102365 NWRWFYNXERDWLE-UHFFFAOYSA-N 315.354 1.719 30 40 DDEB N#Cc1ccc(S(=O)(=O)Nc2ccccc2C(N)=O)cc1 6623265 VJDFEKZRFGONKW-UHFFFAOYSA-N 301.327 1.458 30 40 DDEB C[C@@H](OC(=O)c1cccc(C#N)c1)C(=O)NC(=O)NC(C)(C)C 7363216 VLIXIIDXACOLPB-SNVBAGLBSA-N 317.345 1.728 30 40 DDEB CC[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 9690530 KNKPHWBIPMQKDL-GFCCVEGCSA-N 312.373 1.561 30 40 DDEB N#Cc1cc(N2CCOC3(CCOCC3)C2)ccc1[N+](=O)[O-] 97145188 VIFCVCZXDHFZCX-UHFFFAOYSA-N 303.318 1.852 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)C(=O)O 218372098 XACIZAREDWJOIQ-DMDPSCGWSA-N 313.762 1.835 30 40 DDEB N#Cc1cccc(OCCN2C(=O)N[C@@]3(CCSC3)C2=O)c1 47350161 VPSNYBNIGAWXME-OAHLLOKOSA-N 317.370 1.365 30 40 DDEB CCN(CC)C(=O)c1cnccc1B1OC(C)(C)C(C)(C)O1 196221322 LEZXVYUDYOCPGO-UHFFFAOYSA-N 304.199 1.863 30 40 DDEB CC[C@@H](C(=O)N1CCN([C@@H](C#N)C(C)C)CC1)N1CCCC1=O 81314796 PCDSCFKVOLBMON-GJZGRUSLSA-N 320.437 1.080 30 40 DDEB C=CCOC[C@H]1CN(C(=O)c2ccnnc2)Cc2nccn2C1 96187846 VYKBZPBZABEXTL-CYBMUJFWSA-N 313.361 1.148 30 40 DDEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1 253562650 DNFXIOPMUOFFSM-VXCYWMLUSA-N 311.297 1.736 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)CCc3ccco3)CC2)c1 31080065 VLTXWFVSYNUVEB-UHFFFAOYSA-N 310.357 1.828 30 40 DDEB C=CCn1c(SCC(=O)NC2CC2)nc2ncccc2c1=O 31615157 OEODPRZAJUJIQT-UHFFFAOYSA-N 316.386 1.348 30 40 DDEB C#Cc1cccc(NC(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)c1 67562796 IMSNJIVIMQQOFZ-CQSZACIVSA-N 321.402 1.213 30 40 DDEB Nc1nnnn1/N=C/c1ccc(-c2ccc3c(c2)COC3=O)o1 316499 PWTTYQKDBVCNDK-OMCISZLKSA-N 310.273 1.068 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)N1C[C@H](C)[C@@H](N(C)C)C1 76056069 FTFFEVSHLPDAHG-JSGCOSHPSA-N 317.389 1.354 30 40 DDEB C=C(Cl)CN1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 105915283 PVABPVURXPEZBV-OAHLLOKOSA-N 301.862 1.466 30 40 DDEB C=CCN(CCc1ccccc1)C(=O)CCN1C(=O)CCC1=O 58313901 FMYAEYVSQGYCCA-UHFFFAOYSA-N 314.385 1.783 30 40 DDEB Cn1cc(C#N)cc1C(=O)N[C@H]1CCCN(c2ncccn2)C1 81030130 RKOQQWXCWQIEHF-ZDUSSCGKSA-N 310.361 1.086 30 40 DDEB CC[C@@H](O)CN1CCN(C(=O)Cc2ccc(C#N)cc2)CC1 70006315 WFNBFVOSTAHWBG-MRXNPFEDSA-N 301.390 1.016 30 40 DDEB O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)/N=C2/CCCN2)c1 5603705 PFTRWHWECUBZGP-UHFFFAOYSA-N 303.727 1.719 30 40 DDEB COCCN1C[C@@H](C(=O)[C@H](C#N)c2nc(C)cs2)CC1=O 71803526 FWCNDPJQMFDVML-QWRGUYRKSA-N 307.375 1.123 30 40 DDEB C[C@H]1CCc2ccccc2N1C(=O)Cn1cnc(C#N)c1C#N 97379959 WDFLQAKIUSMAPM-LBPRGKRZSA-N 305.341 1.994 30 40 DDEB C/N=C(/N[C@@H]1CCN(c2cc(OC)cc(OC)c2)C1)N(C)C 95964375 RPXMYYPMRZLDLM-GFCCVEGCSA-N 306.410 1.420 30 40 DDEB COc1ccnc(N2CC[C@H](CNc3ccc(C#N)cn3)C2)n1 65474080 QGNZIUSXHCETAT-CYBMUJFWSA-N 310.361 1.690 30 40 DDEB COc1ccc(S(=O)(=O)O/N=C2/C=CC(=O)C(C)=C2)cc1 5232191 HVRBNSJGAZBMJC-PTNGSMBKSA-N 307.327 1.842 30 40 DDEB N#Cc1cccc(OCCN2CCC(N3CCNC3=O)CC2)c1 52217743 GCCRIRCPFDUEKC-UHFFFAOYSA-N 314.389 1.427 30 40 DDEB CCN1C(=O)C(=NNc2cccc(C)c2)C(=O)N(CC)C1=O 103462153 DOVFPVMGOSKXPV-UHFFFAOYSA-N 302.334 1.594 30 40 DDEB CCOC(=O)/C(C(N)=O)=C(O)\C(O)=C/C(=O)c1ccc(F)cc1 102780933 KFRTUFUODACDJA-FREZGGHOSA-N 323.276 1.311 30 40 DDEB CC(=O)OCCc1c(C)nc2c(C#N)cnn2c1N1CCCC1 1386308 QUNFGSIRUIDBDG-UHFFFAOYSA-N 313.361 1.615 30 40 DDEB C[C@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1cccc(C#N)c1 106911732 VIQXKXXWVOMLFV-JSGCOSHPSA-N 305.403 1.415 30 40 DDEB C=CCO[C@@H](C)C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1 68756993 YVWJGNGPSXHJPP-RDJZCZTQSA-N 318.417 1.595 30 40 DDEB N#Cc1ccc(C(=O)OCc2nnnn2-c2ccccc2)cc1 17528418 IBFKYLZVLLJBEO-UHFFFAOYSA-N 305.297 1.891 30 40 DDEB CN(C)c1cc(N/N=C/c2ccc(O)cc2)nc(N(C)C)n1 4550767 NKUQTPQMVZGJDD-MHWRWJLKSA-N 300.366 1.760 30 40 DDEB CC(C)[C@H](Oc1ccccc1C#N)C(=O)NCCCC(N)=O 71819862 VVKOLXUDZYZXLJ-HNNXBMFYSA-N 303.362 1.343 30 40 DDEB CC(C)NC(=O)CCN1CC[C@@H](CNc2ncccc2C#N)C1 97200642 GXESMOFOGSPJTI-AWEZNQCLSA-N 315.421 1.602 30 40 DDEB COC(=O)[C@H]1C[C@@H](O)CN1Cc1ccccc1C(C)(C)C#N 185525067 VPIGPMYLUDBNKQ-UKRRQHHQSA-N 302.374 1.596 30 40 DDEB N#CC1(C(=O)NCC2CCN(C(=O)C(F)(F)F)CC2)CCC1 96444817 RAEACOKHLSYZBL-UHFFFAOYSA-N 317.311 1.597 30 40 DDEB C=CCN1CCOC[C@@]2(C1)CN(C(=O)c1ccsc1)CCO2 96229412 FOYRBAMYVPRGPV-MRXNPFEDSA-N 322.430 1.478 30 40 DDEB COc1cc(O)c(/C=N/N2C(=O)CSC2=S)c(OC)c1 1714156 RKUJHECGDVOPFM-WLRTZDKTSA-N 312.372 1.604 30 40 DDEB CN(C)c1ccc(N2CCN(c3cnccc3C#N)CC2)nn1 1889108583 YGDRVMRGJLBZJN-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB N#Cc1c(NC(=O)CN2CCC(O)CC2)sc2c1CCCC2 32664931 GILPXIYJHFOYOX-UHFFFAOYSA-N 319.430 1.894 30 40 DDEB Cc1nnc(N2CCC[C@@H](CN3CCOCC3)C2)c(C#N)c1C 69797652 HDQCZNZKOMSCIJ-HNNXBMFYSA-N 315.421 1.514 30 40 DDEB Nn1c(N/N=C/c2c[nH]c3ccccc23)nnc1C(F)(F)F 105688418 VZUCLXSLMBTWCV-NGYBGAFCSA-N 309.255 1.938 30 40 DDEB C[C@@H]1CCCC[C@@H]1NC(=O)NCCCc1n[nH]c(N)c1C#N 65393194 OGSRXWLGMQHFFJ-PWSUYJOCSA-N 304.398 1.674 30 40 DDEB CC[C@H](C(=O)N[C@H](C#N)c1ccccc1F)N1CCCC1=O 95991475 RLMOQKIUSJEUAA-ZIAGYGMSSA-N 303.337 1.908 30 40 DDEB CN(C)CC(C)(C)CNS(=O)(=O)c1ccc(F)cc1C#N 95939897 FVGQUZMHDUSWTI-UHFFFAOYSA-N 313.398 1.563 30 40 DDEB N#Cc1ncn(CC(=O)NCCc2c(F)cccc2F)c1C#N 97379986 OTTYRHSQQICFAQ-UHFFFAOYSA-N 315.283 1.264 30 40 DDEB CN(C)Cc1nn(C)c2c1CCN(C(=O)c1cccc(C#N)c1)C2 96255875 KEJBWMHURLOVAT-UHFFFAOYSA-N 323.400 1.552 30 40 DDEB C[C@H](CNC(=O)Nc1ccc(C#N)cc1)CN1CCCC1=O 57985530 BCCHYXCTAKWBRP-GFCCVEGCSA-N 300.362 1.938 30 40 DDEB CC(C)c1ncncc1C(=O)NCCNc1ncccc1C#N 65410405 DUUQQXJIEGWIMA-UHFFFAOYSA-N 310.361 1.709 30 40 DDEB C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(O)cc1O 5382168 BGPAMMOFBOBTOA-XNTDXEJSSA-N 306.343 1.800 30 40 DDEB N#Cc1ncccc1N1CCO[C@H](C(=O)N2CCCCC2)C1 2086848003 OBUXHXZCNFPQFD-HNNXBMFYSA-N 300.362 1.171 30 40 DDEB CN(C)c1cc[n+](CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 2063947 FCXGGNZYMMJMPG-UHFFFAOYSA-O 301.326 1.587 30 40 DDEB C=CCNC(=O)[C@@H](C#N)C(=O)[C@@H]1COc2cc(OC)ccc2C1 101257889 YTGLKJUBWXIDDW-JSGCOSHPSA-N 314.341 1.257 30 40 DDEB CC(C)CC(=O)N(O)[C@H]1CC(=O)N(Cc2ccccc2)C1=O 100758281 OTEYQRHFGDARPZ-ZDUSSCGKSA-N 304.346 1.578 30 40 DDEB biogenic COC(=O)/C=C1\SC(N/N=C/c2ccccc2OC)=NC1=O 508363 OOJXQKLWVNZMNH-PDAQCIJPSA-N 319.342 1.305 30 40 DDEB COCCN([C@H](C)C1CC1)S(=O)(=O)c1ccc(C#N)cc1 42267240 AEUGKFPCFMRECR-GFCCVEGCSA-N 308.403 1.994 30 40 DDEB CCCCNC(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1 23288262 KGPCUNVTMIRKMU-UHFFFAOYSA-N 314.433 1.592 30 40 DDEB COc1ccc(/C=N/OCC(=O)Nc2cc(C)on2)cc1OC 3176155 HQSGJHFWPCBVIO-LZYBPNLTSA-N 319.317 1.989 30 40 DDEB Cc1nnc(NC[C@H](C)N2C[C@@H](C)O[C@H](C)C2)c(C#N)c1C 44913887 AMIAPNNIFXMPOS-QJPTWQEYSA-N 303.410 1.875 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1 3535084 DIZLIZIIAILYSC-OAHLLOKOSA-N 319.317 1.806 30 40 DDEB N#CC1(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)CCCC1 7047812 XQSKBIWJJICOTO-UHFFFAOYSA-N 318.377 1.194 30 40 DDEB CC1CCN(C[C@H](O)CNc2ccc(C#N)cc2[N+](=O)[O-])CC1 67373234 BERGYPUQTFYZOM-CQSZACIVSA-N 318.377 1.971 30 40 DDEB Cn1cc(C#N)cc1C(=O)N1CCOC[C@H]1Cc1ccccc1 81551760 SHUQQBZBSRFNDR-MRXNPFEDSA-N 309.369 1.980 30 40 DDEB COCCN/C(=N/C1CC1)NC[C@@H](C)Cn1nc(C)cc1C 71804059 TXHJMOXHOQJHCV-GFCCVEGCSA-N 307.442 1.480 30 40 DDEB C=CCN(C1CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC 95459010 BHMGUGWQWNWTNI-UHFFFAOYSA-N 312.347 1.943 30 40 DDEB C#CC[C@H](Nc1nc(-c2ccccn2)nc2c1CCC2)C(N)=O 89261463 TYZHHBBTLCZJML-ZDUSSCGKSA-N 307.357 1.316 30 40 DDEB CN(/C(N)=N/CCN1CCN(c2ccc(F)cc2)CC1)C1CC1 225574349 RFCOZPAOCODDSW-UHFFFAOYSA-N 319.428 1.357 30 40 DDEB C=CCn1c([C@H](CO)NC(=O)c2ccccc2)n[nH]c1=S 85400203 BRBLQLWWQILUAL-NSHDSACASA-N 304.375 1.590 30 40 DDEB C=CCNC(=S)N/N=C1\C(=O)Nc2c(C)cc(Cl)cc21 95929483 IAWUGFPQAAOQKA-UHFFFAOYSA-N 308.794 1.955 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)Nc1c(C)nn(C)c1C 5505914 SWQLZWGAOUMLRG-UHFFFAOYSA-N 314.345 1.935 30 40 DDEB CCN=c1nc(N2CCN(c3cnccc3C#N)CC2)cc(C)[nH]1 1889116260 DSHZVTQBHNBHJW-UHFFFAOYSA-N 323.404 1.232 30 40 DDEB CS(=O)(=O)Nc1cccc(C#CCNC(=O)C2CCC2)c1 40113455 XPSZQFRYXWHSQV-UHFFFAOYSA-N 306.387 1.326 30 40 DDEB N#Cc1ccc(C(=O)OCc2nnnn2Cc2ccccc2)cc1 11150658 WIKLCOZXYIKELE-UHFFFAOYSA-N 319.324 1.950 30 40 DDEB CCCCCCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C 1596700 ASUFXOAHKNBRFQ-UHFFFAOYSA-N 322.409 1.710 30 40 DDEB C#CCNC(=O)CCNC(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1 69618805 VUGCHINDAWHYPL-KBPBESRZSA-N 304.777 1.699 30 40 DDEB N#Cc1ccccc1NC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100952363 URWYBSBZVOKTNR-KUDNYVPYSA-N 321.336 1.304 30 40 DDEB CC1=CC(=O)/C(=C\NC(=S)NCc2ccccc2)C(=O)O1 104300845 QIUCBRBJBFAMEU-FMIVXFBMSA-N 302.355 1.564 30 40 DDEB CN(C(=O)c1ccc(N2CCOCC2)nc1)C1(C#N)CCC1 58377616 IOXZLDLETQIGKS-UHFFFAOYSA-N 300.362 1.436 30 40 DDEB C=CCCO[C@@H](C)C(=O)N1CCC(c2nncn2CC)CC1 65614990 NLBYHBCHHIBLCN-ZDUSSCGKSA-N 306.410 1.985 30 40 DDEB CC(C)C[C@@H](C#N)NC(=O)CCN1C(=O)c2ccccc2C1=O 71186420 DQLBMZIUOKWSHI-LBPRGKRZSA-N 313.357 1.727 30 40 DDEB C[C@](C#N)(CCc1ccccc1)NS(=O)(=O)c1c[nH]cn1 95439299 PZUHHLXLPCHFHV-CQSZACIVSA-N 304.375 1.603 30 40 DDEB CCC(O)(CC)CN1CCN(Cc2ccc(C#N)cc2)C(=O)C1 95992508 APCJYKICVDSMPT-UHFFFAOYSA-N 315.417 1.754 30 40 DDEB C=CCNC(=O)CN(C)CCN1CCN(c2ccccc2)CC1 75143599 OFVOIJMHEGGVAJ-UHFFFAOYSA-N 316.449 1.043 30 40 DDEB CCOC(=O)[C@@H]1CCCN(CC(=O)N[C@](C)(C#N)C2CC2)C1 105701212 BCVFPBMITPESDL-MLGOLLRUSA-N 307.394 1.070 30 40 DDEB C[C@@H](C#N)OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 3343940 FYPUCXFMHBVSLA-NSHDSACASA-N 308.359 1.540 30 40 DDEB C=CCNC(=O)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C 12933300 LUDXRSXAGCINHO-CYBMUJFWSA-N 321.402 1.052 30 40 DDEB C/N=C1\S[C@H](CC(=O)Nc2cccc(OC)c2)C(=O)N1C 13452615 PDKJBPQQSOXFEE-PHIZWAGYSA-N 307.375 1.583 30 40 DDEB C=CCNC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1 8316750 TXFFXKWVZXEBET-UHFFFAOYSA-N 324.446 1.955 30 40 DDEB CCOC(=O)C1=C(COc2ccc(C#N)cc2)NC(=O)N[C@H]1C 6043635 JIUUKCBRGUPTRB-JTQLQIEISA-N 315.329 1.456 30 40 DDEB Cc1cc(C)n(-c2nnc(N/N=C/c3ccccc3O)nn2)n1 4452502 ROPJMHBVRKXDJE-OVCLIPMQSA-N 310.321 1.221 30 40 DDEB N#Cc1ccc(COC(=O)c2cnc3sccn3c2=O)cc1 6603571 CNXOZSKJLNEODU-UHFFFAOYSA-N 311.322 1.985 30 40 DDEB CC(=O)c1cccc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1 7441435 YDMXOABOVUJJPK-UHFFFAOYSA-N 324.340 1.573 30 40 DDEB N#CCc1cccc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)c1 75606320 WHCSRHZZPCSSIM-IRXDYDNUSA-N 313.401 1.424 30 40 DDEB CC(=O)N1CCC[C@H](COS(=O)(=O)c2ccc(C)cc2)C1 83321033 NUIDWGYDNHDJPL-AWEZNQCLSA-N 311.403 1.959 30 40 DDEB N#Cc1cccc(OC[C@@H]2CO[C@@H]3CN(c4ncccn4)C[C@H]23)c1 96216179 AMSGYVLWZOHCLC-DJIMGWMZSA-N 322.368 1.878 30 40 DDEB N#Cc1cccc(N[C@H]2CO[C@]3(CCN(c4cnccn4)C3)C2)n1 96219253 ZVULYJSJLPHGPR-RHSMWYFYSA-N 322.372 1.593 30 40 DDEB C=CCN1C(=O)COC2(CCN(Cc3nccs3)CC2)[C@@H]1C 96062239 SBGFTYAIPXZNEV-ZDUSSCGKSA-N 321.446 1.911 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)CCn1c(=O)oc2ccccc21 56409819 KENGDEQMLPCMLA-GFCCVEGCSA-N 301.346 1.993 30 40 DDEB C#CCNC(=O)NC1CCN(Cc2ccc(OC)c(F)c2)CC1 56443188 GINPFCDRJQDAOA-UHFFFAOYSA-N 319.380 1.731 30 40 DDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1O 1529454234 KJCWSBVANYKPGB-UHWXVYDFSA-N 308.337 1.779 30 40 DDEB CCOC(=O)c1sc(NC(=O)Cn2cnc(C#N)n2)cc1C 14144498 DXEKHYHVHAEPPI-UHFFFAOYSA-N 319.346 1.335 30 40 DDEB C/C(=N/NS(=O)(=O)c1ccc(N)cc1)c1ccccc1O 17148065 BQHQQDLJQRYXAE-YBEGLDIGSA-N 305.359 1.677 30 40 DDEB Cc1nc2c(c(N3CCN(c4ccc(C#N)cn4)CC3)n1)CCC2 1888853599 NUWURSWOYRDEAQ-UHFFFAOYSA-N 320.400 1.867 30 40 DDEB N#Cc1ccc(C(=O)NCc2ccnc(N3CCOCC3)c2)cc1 25290212 PZNPKCDGLBNLLH-UHFFFAOYSA-N 322.368 1.720 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCO[C@H](C)C1 36723536 BISXTCCFDQZVGP-GFCCVEGCSA-N 304.394 1.594 30 40 DDEB CCCn1c(SCC#N)nc2cc(S(N)(=O)=O)ccc21 6979163 RESJXBGENQBAMF-UHFFFAOYSA-N 310.404 1.709 30 40 DDEB N#Cc1ccc(C(=O)NCCS(=O)(=O)c2ccccc2)cc1 47385985 WNOWJNLHDOMWPI-UHFFFAOYSA-N 314.366 1.762 30 40 DDEB C=CCNc1cc(CS(C)(=O)=O)nc(-c2ccccn2)n1 3105619 MLVWWOQLFWNXDJ-UHFFFAOYSA-N 304.375 1.681 30 40 DDEB C[C@H](NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C1CC1 25595599 ZAJROJSMXALQLZ-NSHDSACASA-N 321.402 1.407 30 40 DDEB CC(C)(C)OC(=O)CN1CCCN(c2ncccc2C#N)CC1 58421672 FIKQMBYTWHYUAJ-UHFFFAOYSA-N 316.405 1.807 30 40 DDEB O=C(O)C[C@H]1SC(N/N=C/C=C/c2ccccc2)=NC1=O 8691570 MDTSDNQPTIRIRQ-MMRDTSDASA-N 303.343 1.748 30 40 DDEB C=CCN1C(=O)CCC[C@@]12CCCN(Cc1nccn1C)C2 96229993 PPSKWJDXGOPUBP-KRWDZBQOSA-N 302.422 1.953 30 40 DDEB COCc1ccc(/C(O)=N/S(=O)(=O)c2c(C)noc2C)o1 97465379 JBNASIBEMAKLPO-UHFFFAOYSA-N 314.319 1.724 30 40 DDEB C=CCN1CCC2(CCN(C(=O)c3cnccn3)CC2)C1=O 96157790 LBZMHCGNCDXBNN-UHFFFAOYSA-N 300.362 1.117 30 40 DDEB C=CCN1CCN(C)C2(CCN(Cc3ccncc3)CC2)C1=O 96050062 MBXFAHOBYGWJDY-UHFFFAOYSA-N 314.433 1.376 30 40 DDEB C=CCN1CCC[C@@]12CCCN(C(=O)Cn1ccccc1=O)C2 1565553682 BOHQNDXAPPOWMP-GOSISDBHSA-N 315.417 1.491 30 40 DDEB C=CCn1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1 10010764 CZPKPCYEDGFYJL-UHFFFAOYSA-N 308.685 1.673 30 40 DDEB CN(CCCN1C(=O)NC(C)(C)C1=O)Cc1ccc(C#N)cc1 52580703 GYNQZWZAVUHDHP-UHFFFAOYSA-N 314.389 1.711 30 40 DDEB C[C@@H](C#N)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 23642079 AYOGYCTUCDIIKH-ZDUSSCGKSA-N 319.430 1.394 30 40 DDEB N#CCC(=O)Nc1ccc(C(=O)NC2CCC(O)CC2)cc1 10027937 IFNCCHXBIXWFHJ-UHFFFAOYSA-N 301.346 1.572 30 40 DDEB CC(C)(C)c1cnc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)o1 48272481 FHXODWPOXWWUGE-UHFFFAOYSA-N 314.345 1.550 30 40 DDEB C#CCNC(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1 69779619 PRPGMWQTYULRJY-UHFFFAOYSA-N 323.755 1.580 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1ccccc1[N+](=O)[O-] 69352182 HMECDHJKXFWBLB-UHFFFAOYSA-N 313.335 1.146 30 40 DDEB COc1cc(Br)c(Cn2cnc(C#N)n2)cc1OC 14144064 ULOREWIZJMBZTK-UHFFFAOYSA-N 323.150 1.978 30 40 DDEB C=CCNC(=O)CCCC(=O)N1CCN(c2ccccn2)CC1 4721820 LQBHYLWDPVEHRU-UHFFFAOYSA-N 316.405 1.203 30 40 DDEB CCN(CCC#N)C(=O)CN1CCO[C@H](c2ccc(F)cc2)C1 76878641 STSXOAPUCCMNAD-INIZCTEOSA-N 319.380 1.961 30 40 DDEB C#CCNC(=O)N1CCCN(C(=O)Oc2ccccc2)CC1 75138368 PCHLFFBLMYFQQQ-UHFFFAOYSA-N 301.346 1.536 30 40 DDEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)C 217423013 BXUAMVRYESLHIF-UHFFFAOYSA-N 312.391 1.917 30 40 DDEB CC/N=C(/NCc1cccc(N(C)C)n1)NCC(C)(C)OC 225510282 GQAQUJDATWEROR-UHFFFAOYSA-N 307.442 1.628 30 40 DDEB CN1CCN(c2nc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 198087705 NKHYYFIRPIZBFB-UHFFFAOYSA-N 309.244 1.194 30 40 DDEB C=CCn1c2c(ccc1=O)C[C@@H](NC(=O)N1CCCC1)CC2 96189720 HNDBJNHKAONTLU-AWEZNQCLSA-N 301.390 1.697 30 40 DDEB Nc1nnnn1N=Cc1ccc(-c2ccc3c(c2)C(=O)OC3)o1 245238500 RQOSVOZYVRMRGV-UHFFFAOYSA-N 310.273 1.068 30 40 DDEB CCNC(=O)C[C@@H]1S/C(=N/N=C2CCCCCC2)NC1=O 6438676 NSGFCDGCTYPAQR-NSHDSACASA-N 310.423 1.810 30 40 DDEB CCOC(=O)/C=C(/C)NNc1nc(C)cc(COC)c1C#N 4455872 HVLMQZMBSRHAPO-XFFZJAGNSA-N 304.350 1.792 30 40 DDEB Oc1c(Br)cc(Cl)cc1/C=N/Nc1nn[nH]n1 6452811 FOCUJQMCNFHZRS-QDEBKDIKSA-N 317.534 1.767 30 40 DDEB C=CCCC(=O)N1CC[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1 108531265 XYMMEGQOZYEOHL-IRXDYDNUSA-N 315.417 1.850 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N1CCCC[C@@H]1[C@@H](C)N 70430950 LQLSRZRMHUISBD-TZMCWYRMSA-N 307.419 1.757 30 40 DDEB O=C(O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1 4598929 SSECXXKOQISENK-FRKPEAEDSA-N 316.273 1.899 30 40 DDEB CCO[C@@H]1C[C@H]1C(=O)N1CCCN(c2ncccc2C#N)CC1 71823401 PJJRBSFMQAGNIH-HUUCEWRRSA-N 314.389 1.417 30 40 DDEB COc1ccc(/C=N\N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1 28050452 IXAFTOCVNVDRDI-IXIHQHOXSA-N 307.331 1.091 30 40 DDEB C=CCCCn1cc(I)c(O)nc1=O 521395036 VEZAGTAAVILZRZ-UHFFFAOYSA-N 306.103 1.520 30 40 DDEB C[C@H](C/N=C(/O)[C@@H]1COCCN1CC1CCC1)c1nncn1C 329533427 XZYLHAAWLFCSAG-OCCSQVGLSA-N 321.425 1.376 30 40 DDEB C#CCN(Cc1nc(C(F)(F)F)cs1)S(=O)(=O)CC 194660250 YUFKJBQWTNTQQM-UHFFFAOYSA-N 312.338 1.947 30 40 DDEB C=CCOC[C@H]1c2nnn(C)c2CCN1C(=O)c1cscn1 96068719 KTUQUIWCFSJMLE-LBPRGKRZSA-N 319.390 1.214 30 40 DDEB CCN1CCN(c2nn(-c3ccccc3OC)nc2C#N)CC1 256047209 LDCGTDRCEQNRRC-UHFFFAOYSA-N 312.377 1.289 30 40 DDEB CC(C)c1n[nH]c([C@@H]2CN(C[C@@H](C#N)CCC#N)CCO2)n1 107323087 QNJXXWXPIYAACV-OLZOCXBDSA-N 302.382 1.745 30 40 DDEB C=CCN1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 11999706 AREHHMRUUCSVOJ-BDRBLRLSSA-N 316.448 1.316 30 40 DDEB Cn1nc(C2CCN(c3ccc(C#N)nc3)CC2)n(C2CC2)c1=O 1888854157 BMMJLWXKDAPIKA-UHFFFAOYSA-N 324.388 1.567 30 40 DDEB N#CCCN(N)S(=O)(=O)c1ccc(Br)cc1 1581942 WXTWGZYEMWMIAK-UHFFFAOYSA-N 304.169 1.227 30 40 DDEB Cc1cc(N2CCCN(c3ccccc3C#N)CC2)nc(N)n1 52189445 WWBSNQLTJDXQCO-UHFFFAOYSA-N 308.389 1.956 30 40 DDEB CCc1nnc(N/N=C/c2ccc(Br)cc2)n1N 111918053 NFALNQSLTVMSHP-VGOFMYFVSA-N 309.171 1.763 30 40 DDEB COc1ccccc1/C=N/OCn1nnc2ccccc2c1=O 3390965 CUNCWFAGNVUTKL-LICLKQGHSA-N 310.313 1.808 30 40 DDEB CCOC(=O)C/C(C)=N/Nc1snnc1C(=O)OCC 4478122 VYSOMJOTDNPZNR-KPKJPENVSA-N 300.340 1.456 30 40 DDEB N#CCN1CCC(CNC(=O)c2cc(F)c(O)c(F)c2)CC1 97140486 DZULBXSFCBXBPE-UHFFFAOYSA-N 309.316 1.636 30 40 DDEB C/N=C(\NCc1c(C)noc1C)N1CCN(CC(C)C)CC1 73944682 AJZHQBSDUXCCDW-UHFFFAOYSA-N 307.442 1.640 30 40 DDEB Cc1nc(C)c(F)c(N2CCN(c3cc(C#N)ccn3)CC2)n1 356653539 VBSZSTMGZMDQBP-UHFFFAOYSA-N 312.352 1.826 30 40 DDEB N#Cc1c(N)cc(N)nc1N1CCN(c2ccc(F)cc2)CC1 44018795 MSRYJEAUYNJQQI-UHFFFAOYSA-N 312.352 1.583 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 222247540 OEWFLNZAFXFIFF-AWPVMINDSA-N 315.285 1.719 30 40 DDEB N#Cc1ccccc1CN1CCCC[C@@H]1C(=O)N1CCOCC1 66892967 WJPYUYKPTQWFNJ-QGZVFWFLSA-N 313.401 1.772 30 40 DDEB Cc1nc(NC2=NCN(CCS)CN2)nc2ccccc12 19332433 SFZZEIZRUJUCKH-UHFFFAOYSA-N 302.407 1.456 30 40 DDEB CC(=O)ON1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O 189718 RNEFUACFWKFCSU-UHFFFAOYSA-N 300.226 1.822 30 40 DDEB C=CCNC(=O)C[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O 2966914 SOPWFGFVOHGYPS-NSHDSACASA-N 314.370 1.047 30 40 DDEB C=CCNC(=O)[C@H](C)N(C)Cc1ccc(C(=O)NC2CC2)cc1 32804172 YSPSIZJLZWDMND-ZDUSSCGKSA-N 315.417 1.701 30 40 DDEB C[C@@H]1CCCC[C@H]1NC(=O)CSc1ncc(C#N)c(N)n1 7046059 IPYFOFWJTGYPDX-MWLCHTKSSA-N 305.407 1.717 30 40 DDEB CCO[C@H]1C[C@@H]1C(=O)N1CCCN(c2ncccc2C#N)CC1 71823400 PJJRBSFMQAGNIH-GJZGRUSLSA-N 314.389 1.417 30 40 DDEB C=CC/N=C(/NCCOC)NCc1ccc(C(=O)N(C)C)cc1 71804060 NKDILPFFZLMYGZ-UHFFFAOYSA-N 318.421 1.256 30 40 DDEB CCCC/N=C(/NCCOC)NCc1cn2ccsc2n1 75583086 WZFXUAKNDSSUBL-UHFFFAOYSA-N 309.439 1.878 30 40 DDEB CN(C)C[C@H]1CN(Cc2ccccc2C#N)Cc2ccnn2C1 306133099 MBTLXAXTMMOCQG-HNNXBMFYSA-N 309.417 1.948 30 40 DDEB N#CCCN(CCC#N)CC(=O)Nc1ccc2c(c1)OCCO2 95409694 SDOHIIUDDCUZBE-UHFFFAOYSA-N 314.345 1.526 30 40 DDEB CC/N=C(/NCCCOCCOC)NCc1ccc(F)cc1 73546582 YASSRNFIBRYBGT-UHFFFAOYSA-N 311.401 1.934 30 40 DDEB CC/N=C(\NCCOC)NCc1ccc(OCC)c(OC)c1 95948111 LESBQPNGUVPSPV-UHFFFAOYSA-N 309.410 1.795 30 40 DDEB CN(C)C(=O)C1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 32779375 DMCWUJUXNALDCZ-UHFFFAOYSA-N 300.362 1.890 30 40 DDEB Cc1nc(C2(NS(=O)(=O)c3ccccc3C#N)CCC2)no1 32916495 ULMVIKHVVIOSAL-UHFFFAOYSA-N 318.358 1.607 30 40 DDEB CCOC(=O)N[C@@H]1CC[C@H]2[C@H](C=O)[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]2C1 113903975 UNAFPIMETYLLNQ-PIFWCUCSSA-N 323.389 1.914 30 40 DDEB CS(=O)(=O)Nc1cccc(C#CCNC(=O)c2ccco2)c1 48353804 JEKCUOHBBMKLRJ-UHFFFAOYSA-N 318.354 1.433 30 40 DDEB COC[C@H](C)N/C(=N/CCc1ccc(OC)cc1)NCCCO 89901579 RJCKHVNNALLEPP-AWEZNQCLSA-N 323.437 1.190 30 40 DDEB N#CCOc1ccccc1C=Nn1c(O)nc2ccccc2c1=O 409349219 SDAKTEXJCKHITC-UHFFFAOYSA-N 320.308 1.887 30 40 DDEB COc1cccc(C/N=C(\N)Nc2ncccc2[N+](=O)[O-])c1 225240292 YGQABATWBJHGPT-UHFFFAOYSA-N 301.306 1.925 30 40 DDEB C=CCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 225489177 AMCGMTHLSLHSTA-UHFFFAOYSA-N 324.387 1.255 30 40 DDEB Cc1nnc(N2CCc3ncnc(N(C)C)c3C2)c(C#N)c1C 97201979 FACGJCPTFNMZDX-UHFFFAOYSA-N 309.377 1.384 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O 242539002 JKZDKYUVIVDGCZ-YRGRVCCFSA-N 311.334 1.409 30 40 DDEB Cc1cc(=O)[nH]c(NN[C@@H](C#N)c2ccc([N+](=O)[O-])cc2)n1 16958265 PTBDVVMAPRZZJE-NSHDSACASA-N 300.278 1.168 30 40 DDEB COc1ccc(-c2cc3c(C#N)c(N)[nH]n3c(=O)c2C#N)cc1 6406185 CYJHKBZPEJBJNX-UHFFFAOYSA-N 305.297 1.629 30 40 DDEB C=CCNC(=O)CCCCn1c(=O)[nH]c2ccccc2c1=O 2952322 IPZBZHHVGYANEV-UHFFFAOYSA-N 301.346 1.162 30 40 DDEB O=S1(=O)CC[C@H](/N=C\c2cc(Br)ccc2O)C1 13758411 MHBZGMZGHYDSBA-MBGMWABPSA-N 318.192 1.761 30 40 DDEB O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1cccnc1 383298 FRCHNHOPBPYRRB-VXLYETTFSA-N 317.312 1.254 30 40 DDEB C=CCNC(=O)CSc1nnc(-c2cnn(CC)c2)n1CC 2792016 PGCPSLGFSBKABQ-UHFFFAOYSA-N 320.422 1.576 30 40 DDEB COc1cccc([C@H](C(C#N)C#N)[C@H]2C(=O)NN=C2C)c1OC 103769542 NXVXLRWAWVIGNJ-KBPBESRZSA-N 312.329 1.573 30 40 DDEB C=CCNC(=O)c1ccccc1NC(=O)/C=C/c1cnn(C)c1 58101794 AKBHMUJVDGQLAL-CMDGGOBGSA-N 310.357 1.988 30 40 DDEB Cc1cc(NC(=O)N2CCN(c3ccccc3C#N)CC2)n(C)n1 69532833 IAVGXJWHNDLBGJ-UHFFFAOYSA-N 324.388 1.954 30 40 DDEB C=CCNC(=O)CN1CCN(C(=O)c2cccn2C(C)C)CC1 97022903 ZCNMMPDWMSQVLS-UHFFFAOYSA-N 318.421 1.129 30 40 DDEB COCCn1nc(OCc2cccc(OC)c2)c(C#N)c1N 225838300 BCZOPOCHUZZIFV-UHFFFAOYSA-N 302.334 1.571 30 40 DDEB COc1cncc(N2CCN(c3cc(C)nc(C)c3C#N)CC2)n1 95430790 WMGBUUHNGXLCKP-UHFFFAOYSA-N 324.388 1.695 30 40 DDEB N#C[C@H]1COCCN1S(=O)(=O)c1cccc(Cl)c1F 96428488 CODLSQYQMPFSQR-QMMMGPOBSA-N 304.730 1.392 30 40 DDEB O=C(/N=C1/N=C(O)CN1)C1(c2ccc(Br)cc2)CC1 50222652 HIQHWEHAMKCDJM-UHFFFAOYSA-N 322.162 1.923 30 40 DDEB N#Cc1cccc(/C(O)=N/S(=O)(=O)C[C@H]2CCCCO2)c1 71892476 MKGKMTGXOACMFO-CYBMUJFWSA-N 308.359 1.762 30 40 DDEB COc1ccc(/C=N/NC(=S)NC(C)C)c(OC)c1OC 3272799 VROPFUYXUUHSJG-OVCLIPMQSA-N 311.407 1.919 30 40 DDEB C=CCO[C@@H]1C[C@@H]2CN(C(=O)Cc3ccc(F)cn3)CCN2C1 1565546625 BCAKVCQIISPMLR-HZPDHXFCSA-N 319.380 1.251 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)C3(C#N)CCCC3)CC[C@@H]2C1 1565552581 NVKABSFDDXVZMF-HZPDHXFCSA-N 317.433 1.806 30 40 DDEB CCNC(=O)NC1(C(=O)NCC#Cc2ccccc2)CCCC1 57195707 NWUXTRAVNCTOOA-UHFFFAOYSA-N 313.401 1.786 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)c1cnn(-c2ccccc2Cl)c1C 102759106 YPJRQIHWHRUQIF-JTQLQIEISA-N 316.748 1.903 30 40 DDEB Cc1nnc(SCc2ccccc2C#N)n1CC(=O)N(C)C 58161439 OGNNTSRMMURZCW-UHFFFAOYSA-N 315.402 1.839 30 40 DDEB Cc1ccc(C)c(S(=O)(=O)/N=C(\O)c2ccc(C)[nH]c2=O)c1 62674219 ITGHHBHVFHMBQE-UHFFFAOYSA-N 320.370 1.994 30 40 DDEB N#Cc1cccnc1N1CCCN(Cc2noc(C3CC3)n2)CC1 64632823 XAKLYBBDEQBBTI-UHFFFAOYSA-N 324.388 1.926 30 40 DDEB CCN(/N=C/c1ccccc1Cl)c1cc(=O)n(C)c(=O)[nH]1 4703197 VNSFYIHNDDQPMT-CXUHLZMHSA-N 306.753 1.587 30 40 DDEB C[C@@H](/N=C(/NCCS(C)(=O)=O)NC1CC1)c1ccccc1 84656430 QAPDFKVUFRBPDV-GFCCVEGCSA-N 309.435 1.490 30 40 DDEB CC(=O)Nc1ccc(OCC(=O)N[C@](C)(C#N)C2CC2)cc1 4349848 IQFQSOGULRBYSX-MRXNPFEDSA-N 301.346 1.832 30 40 DDEB C[C@@H]1C[C@@H](C/N=C(/N)N2CCOCC2)CN1Cc1ccccc1 136874293 ZZHSODUXLAWJEP-WBVHZDCISA-N 316.449 1.544 30 40 DDEB C=CCN1CCN(C)C2(CCN(Cc3ccccn3)CC2)C1=O 96230081 FHVYJLZDWRFFKN-UHFFFAOYSA-N 314.433 1.376 30 40 DDEB CNS(=O)(=O)[C@@H]1CCCN(c2c(Cl)cccc2C#N)C1 95403236 PEALZKZKUMNDHT-LLVKDONJSA-N 313.810 1.730 30 40 DDEB N#C[C@H]1COCCN1S(=O)(=O)c1ccc(F)cc1Cl 96428494 NWGXTFPUZQSUQN-VIFPVBQESA-N 304.730 1.392 30 40 DDEB CC1CCN(/C(N)=N/C[C@@H]2CCCN(c3ncccn3)C2)CC1 93882633 FMPKEUISGVCPCB-HNNXBMFYSA-N 316.453 1.740 30 40 DDEB COc1ccccc1[C@H](C#N)NC(=O)c1cccc(C(N)=O)c1 68358005 WTHKVZURLRJJHR-AWEZNQCLSA-N 309.325 1.789 30 40 DDEB COC[C@@H](C)S(=O)(=O)/N=C(\O)c1nccc2ccccc12 73839005 IOFGXTARPPZTQH-SNVBAGLBSA-N 308.359 1.904 30 40 DDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)cc1)[C@H]1C=C[C@@H]2C12CC2 4481007 UYOIMTPNXQSFGD-ZVWTZBBHSA-N 308.337 1.923 30 40 DDEB N#Cc1cc2c(N)c(C(=O)Nc3ccccn3)sc2nc1N 12360623 XUXOSALKAIHWQD-UHFFFAOYSA-N 310.342 1.980 30 40 DDEB NC(=S)N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21 100467949 CFXISAYTAYDGKB-JXAWBTAJSA-N 310.382 1.771 30 40 DDEB CN(Cc1cn2ccccc2c1C#N)[C@H]1CCS(=O)(=O)C1 40486087 YDSGLTOWDSHJAH-ZDUSSCGKSA-N 303.387 1.430 30 40 DDEB CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1ccc(C#N)cc1 24689809 YGWPPTHHVAZOFY-CQSZACIVSA-N 321.402 1.102 30 40 DDEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNCCCO 12867790 SHTWMNOBENSPNY-LMWURNKKSA-N 323.433 1.485 30 40 DDEB biogenic C=CCOc1ccc(NC(=O)C(=O)NCCCOCC)cc1 408709400 SCVKQOKEWVWLEP-UHFFFAOYSA-N 306.362 1.733 30 40 DDEB CC(=O)/C=C1\C(=O)Nc2ccccc2N=C1N1CCN(C)CC1 65748287 MJPUVQLOQVCMBU-QBFSEMIESA-N 312.373 1.432 30 40 DDEB in-vitro CCc1nnc2n1C[C@H](NC(=O)CCc1ccc(C#N)cc1)CC2 97198667 KDJZTUTXCWFFMQ-OAHLLOKOSA-N 323.400 1.776 30 40 DDEB N#Cc1ccc(S(=O)(=O)N[C@@H]2CCO[C@@]3(CCOC3)C2)cc1 95457696 FTHKVBKSWKCOLL-HIFRSBDPSA-N 322.386 1.175 30 40 DDEB CS(=O)(=O)CC1(CNc2ccc(C#N)cc2[N+](=O)[O-])CC1 75092897 HUWRSOAZHNJGMB-UHFFFAOYSA-N 309.347 1.703 30 40 DDEB Cc1nn(C)c(NCCOc2ccc(C#N)cc2)c1[N+](=O)[O-] 78403685 DWMCTEGHDASXHD-UHFFFAOYSA-N 301.306 1.999 30 40 DDEB COC(=O)[C@H](c1cccc(C#N)c1)N1CCN(CC(F)F)CC1 83169788 DVADMRSMWMFZDR-HNNXBMFYSA-N 323.343 1.655 30 40 DDEB Cc1cc(N2CCN(c3ccc(N)nc3)CC2)c(C#N)c(C)n1 96476260 VYLOSKDNECZRQL-UHFFFAOYSA-N 308.389 1.874 30 40 DDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(O)c1)OC 95101295 PSAMQTLGVRZLIX-AWEZNQCLSA-N 321.329 1.296 30 40 DDEB N#Cc1cnc(N2CCC(N3CCNC3=O)CC2)c(Cl)c1 69381697 ORDMYVJIJAJLDR-UHFFFAOYSA-N 305.769 1.601 30 40 DDEB CCCCCCCC[C@@H]1C(=O)O[C@@H](C(=O)O)[C@@]1(O)C(=O)O 253408808 YTGLTAKRHYYKCI-ISTVAULSSA-N 302.323 1.179 30 40 DDEB biogenic,in-vitro C=CCN1CCO[C@H]2CN(C(=O)CN(C)C(C)C)CC[C@H]2C1 1565547803 XRNVHDCPHOXQQJ-HOTGVXAUSA-N 309.454 1.062 30 40 DDEB COc1ccc(CC(=O)O/N=C(/N)c2ccc(C)n2C)cc1 4785072 LVMOIIWXXMDSJE-UHFFFAOYSA-N 301.346 1.748 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)[C@H]1CCCO1 40509076 PSYMFRVHJQFMMS-IUODEOHRSA-N 317.389 1.480 30 40 DDEB Cc1ccc(S(=O)(=O)O[C@@H]2CS(=O)(=O)C[C@H]2C)cc1 3156344 AGIBWTHPPUVYSZ-ZYHUDNBSSA-N 304.389 1.133 30 40 DDEB C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)COc1ccc(CC#N)cc1 53310696 LKGBBBWJVIIARI-TZMCWYRMSA-N 315.373 1.244 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O 104088490 SQFQLPFKHNGPMF-AGIUHOORSA-N 305.378 1.170 30 40 DDEB CCCCS(=O)(=O)/N=C(\O)c1ccc2c(c1)NC(=O)CO2 42343460 OZPOPWGHTVYVFN-UHFFFAOYSA-N 312.347 1.452 30 40 DDEB N#Cc1ccc(C(=O)N2CCCN(c3cccnn3)CC2)cc1 70039736 UKCMXHHQSDNYMM-UHFFFAOYSA-N 307.357 1.701 30 40 DDEB Cc1nnc(NC[C@@H]2CN(CC(C)C)CCO2)c(C#N)c1C 69485389 CBPQFZHTNLPCHH-CQSZACIVSA-N 303.410 1.734 30 40 DDEB N#Cc1ccc(CC(=O)N2CCCN(c3cccnn3)CC2)cc1 69930159 KIPKPILAQLBTRF-UHFFFAOYSA-N 321.384 1.630 30 40 DDEB C#CCNC(=O)c1ccc(NC[C@H](O)c2cccc(F)c2)nc1 96405767 OJLNWCLXYMSIED-HNNXBMFYSA-N 313.332 1.729 30 40 DDEB N#Cc1ccnc(N2CCN(Cc3nnc(C4CC4)o3)CC2)c1 71824695 IABFWLATERVZSG-UHFFFAOYSA-N 310.361 1.536 30 40 DDEB O=C(NCC#Cc1ccccc1)NC[C@H]1CN2CCC[C@@H]2CO1 71856603 OCCACHOOMRIYIQ-SJORKVTESA-N 313.401 1.201 30 40 DDEB N#Cc1ccnc(SCC(=O)NC(=O)NCC(F)(F)F)c1 77906384 GMPBNIMMQKJUDD-UHFFFAOYSA-N 318.280 1.433 30 40 DDEB C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1 409136435 RGNJQZVAWUIITP-XYOKQWHBSA-N 317.322 1.820 30 40 DDEB CO[C@H]1CCC[C@@H]1OC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 69666532 MZFBIGVAPKEGKY-GJZGRUSLSA-N 318.373 1.907 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1 218345869 JKZDKYUVIVDGCZ-OBJOEFQTSA-N 311.334 1.409 30 40 DDEB N#Cc1ccc(N2CCC(NS(=O)(=O)C3CC3)CC2)nc1 369674824 ZYTKZAXVTXSHAT-UHFFFAOYSA-N 306.391 1.004 30 40 DDEB Cc1cc(N2CCC(c3nc(N(C)C)n[nH]3)CC2)c(C#N)cn1 563019542 HQDANKOKFRMUSY-UHFFFAOYSA-N 311.393 1.830 30 40 DDEB CC(C)n1ncc2c1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1cccc(O)c1 100254923 GDMWFUMGGRDGLN-OLZOCXBDSA-N 316.317 1.899 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3cccc(Cl)c3)[C@]12C#N 103010436 VOUJMRQCSXITDO-XBFCOCLRSA-N 316.748 1.775 30 40 DDEB C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)COc1ccc(C#N)cc1 42761797 ZLCXSPSMOGVNLX-WCQYABFASA-N 301.346 1.049 30 40 DDEB Cc1nnc(NCc2ccc(S(N)(=O)=O)cc2)c(C#N)c1C 44711309 HRSKVTAMRHYAMI-UHFFFAOYSA-N 317.374 1.225 30 40 DDEB N#Cc1c(CN2CCO[C@@H](Cn3cccn3)C2)cn2ccccc12 69436484 BOVOTDNOQBJBBO-MRXNPFEDSA-N 321.384 1.908 30 40 DDEB Cc1ccc(C(=O)N[C@@H](/C(O)=N/S(C)(=O)=O)C(C)C)cc1 48479047 WLYXFUFHQARKCS-GFCCVEGCSA-N 312.391 1.666 30 40 DDEB N#Cc1csc(CN2CCCC[C@H]2C(=O)N2CCOCC2)c1 93014899 XDSPKILBDFVRCT-HNNXBMFYSA-N 319.430 1.833 30 40 DDEB C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1ccc(F)c(C#N)c1 72282347 SVVZUBHQAQDICI-DGCLKSJQSA-N 323.393 1.555 30 40 DDEB N#Cc1ccc(CN2CCN(C(=O)C3=CCCC3)CC2=O)cc1 95415418 HCHLSPBXWNUFSF-UHFFFAOYSA-N 309.369 1.839 30 40 DDEB CCOc1cncc(N(C)CCCc2n[nH]c(N)c2C#N)n1 95425644 XGINNHGDJWPLKS-UHFFFAOYSA-N 301.354 1.121 30 40 DDEB CC/N=C(/NCCC(=O)N(C)C)NCCc1ccc(OC)cc1 78808832 ITBYMMHJOYFXPC-UHFFFAOYSA-N 320.437 1.271 30 40 DDEB C=CCN1C(=O)N/C(=C/c2ccccc2OCC(=O)OC)C1=O 409144728 OTWNDVJZFJAUQV-FMIVXFBMSA-N 316.313 1.317 30 40 DDEB Cc1nc(C)c(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)s1 6366829 MVROLIHYXCLQJE-CQSZACIVSA-N 309.391 1.971 30 40 DDEB C=CCCS(=O)(=O)NC[C@](C)(O)c1ccc(F)cc1F 96483522 MNYAAQWFLNOUFN-ZDUSSCGKSA-N 305.346 1.668 30 40 DDEB CNC(=O)c1ccc(CN(C)c2nccc(C#N)c2[N+](=O)[O-])o1 96472203 NZAZXCBLFBTHPU-UHFFFAOYSA-N 315.289 1.450 30 40 DDEB C=CCOCc1nnn2c1CN(Cc1c(C)noc1C)CCC2 96256056 JXZQVZLSFXTYQR-UHFFFAOYSA-N 317.393 1.991 30 40 DDEB C=CCn1c2c(ccc1=O)CCN(C(=O)c1cccn1C)CC2 96196670 COWQJENJXSSCHJ-UHFFFAOYSA-N 311.385 1.614 30 40 DDEB CC(C)(C)CC(=O)NCC#CCOc1ccccc1C(N)=O 85558712 CWALMUWQQRWBLK-UHFFFAOYSA-N 302.374 1.720 30 40 DDEB CCN(CCC#N)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 16558965 WCULRGLWIBQXCM-UHFFFAOYSA-N 316.361 1.676 30 40 DDEB CN(/N=C/c1cccc(O)c1)C1=NS(=O)(=O)c2ccccc21 92121 VYFMPHOZUAFBIC-MHWRWJLKSA-N 315.354 1.807 30 40 DDEB CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]12 6018863 QONYNSMAVSRIRD-OHHJKGJQSA-N 304.342 1.961 30 40 DDEB biogenic COC(=O)c1cc([N+](=O)[O-])c(=O)n(Cc2ccc(C#N)cc2)c1 41744562 JYOCMGARMNIMBS-UHFFFAOYSA-N 313.269 1.463 30 40 DDEB COCCN1CCN(CCOc2cccc(C#N)c2)C[C@@H]1C 69740200 HYTTYECBMYRDBS-HNNXBMFYSA-N 303.406 1.590 30 40 DDEB C=CCNC(=O)CSc1nnnn1-c1ccccc1CC 5016319 KNZIFTAXVBYUID-UHFFFAOYSA-N 303.391 1.619 30 40 DDEB N#Cc1ccccc1S(=O)(=O)Oc1ccccc1C(N)=O 16094596 RCOYVFVSROQOSK-UHFFFAOYSA-N 302.311 1.425 30 40 DDEB N#Cc1cccc(COC(=O)c2ccccc2-n2cnnn2)c1 7814870 ALKPHTIGOQRMAS-UHFFFAOYSA-N 305.297 1.891 30 40 DDEB CCS(=O)(=O)CC/C(N)=N/OCCOc1ccccc1C 71907353 QSILJONWCAYEOX-UHFFFAOYSA-N 314.407 1.487 30 40 DDEB C[C@@H](CCS(C)(=O)=O)NC(=O)NCC#Cc1ccccc1 89895632 XDNFDWGIBQOADO-ZDUSSCGKSA-N 308.403 1.161 30 40 DDEB CCN1CCO[C@H](C(=O)N[C@@H](C#N)c2ccc(F)cc2F)C1 73426185 IRXMIKNJWXAMRT-KBPBESRZSA-N 309.316 1.366 30 40 DDEB CC[C@H](C(=O)N[C@@H](C#N)c1ccccc1F)N1CCCC1=O 95991473 RLMOQKIUSJEUAA-UONOGXRCSA-N 303.337 1.908 30 40 DDEB CC(=O)C1=C(C)N=C(N[N+](=O)[O-])N[C@H]1c1ccc(N(C)C)cc1 408730569 ICZAJWVYDVKINY-AWEZNQCLSA-N 317.349 1.397 30 40 DDEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O 218245764 UJZAIRTZVLTVSJ-IPYPFGDCSA-N 307.371 1.579 30 40 DDEB N#Cc1ccc(CN2CC[C@@H](NCc3cncnc3)C2=O)cc1 192241614 UZPNSYUQZZSYRW-MRXNPFEDSA-N 307.357 1.239 30 40 DDEB COc1ccccc1Sc1c(C#N)c(=O)n(C)c(=O)n1C 64115260 MXNVCKPHFBKTNA-UHFFFAOYSA-N 303.343 1.115 30 40 DDEB C[C@@H](N)[C@@H]1CCCCN1S(=O)(=O)Cc1cccc(C#N)c1 63194138 HMLXZYDZLBYESF-DOMZBBRYSA-N 307.419 1.590 30 40 DDEB Cc1cnn(C[C@H]2CCCN2CC(=O)N(C)C(C)(C)C#N)c1 72253321 JXUUXKMHNWFDOU-CQSZACIVSA-N 303.410 1.417 30 40 DDEB O=C1CCCC2=C1[C@H](c1ccc(C(=O)O)cc1)n1nnnc1N2 12348371 NMPWCTVONQXUHW-ZDUSSCGKSA-N 311.301 1.393 30 40 DDEB COc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)ccc1O 89755 XTEVUFCZQXKBNH-CAOOACKPSA-N 312.333 1.677 30 40 DDEB COc1ccc(C(=O)NCCCCCC(=O)C[N+](=O)[O-])cc1 103451459 RDPUIFYPUCKGQC-UHFFFAOYSA-N 308.334 1.831 30 40 DDEB N/C(=N/C[C@@H]1CCN(c2ccc(F)c(F)c2)C1)N1CCOCC1 104180887 GNOCWJLMJUNXRF-LBPRGKRZSA-N 324.375 1.438 30 40 DDEB CS[C@H](C)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 42829437 XBVSRXPEXCQGCX-CYBMUJFWSA-N 303.431 1.954 30 40 DDEB C=CCn1c(N2C[C@H](C)C[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C 1255769 VMWZXFVDVOPTNV-GHMZBOCLSA-N 317.393 1.092 30 40 DDEB CN(CCCc1n[nH]c(N)c1C#N)c1ncccc1C(=O)O 69153780 ZKFYBHDLYYEORT-UHFFFAOYSA-N 300.322 1.026 30 40 DDEB CC[N+]1(CC)CCOC(=O)[C@@]1(O)/C=C/c1ccccc1C#N 1814070 VNJDMDBJKNTXSG-FVNWOWOISA-N 301.366 1.673 30 40 DDEB O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)NC[C@H]1CCCO1 3301156 MIKZQZDHGDTRNE-WJHGTXIHSA-N 307.306 1.241 30 40 DDEB COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@H](C(=O)O)S2)cc1 13136324 GGGAIFBVFDAWTG-FNQVVVRFSA-N 321.358 1.482 30 40 DDEB C[C@H](N)[C@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 70173623 QUKGIGREXDAKEE-WFASDCNBSA-N 307.419 1.447 30 40 DDEB C=CCN1C(=O)N/C(=C/c2cc3c(cc2OC)OCO3)C1=O 4680700 DCHLMPKXWCWCKS-BJMVGYQFSA-N 302.286 1.503 30 40 DDEB NS(=O)(=O)c1ccc(N/N=C/c2ccc(C(=O)O)cc2)cc1 7007188 GKIWMUBVOBZTDJ-CXUHLZMHSA-N 319.342 1.478 30 40 DDEB O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1cccnc1)c1ccco1 8744060 PVXMIORZKFZDOI-CYBMUJFWSA-N 314.297 1.245 30 40 DDEB N#Cc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 7307781 USNFSLXASLUAMB-UHFFFAOYSA-N 316.338 1.765 30 40 DDEB C=CCN1CCC(NC(=O)N(C)C[C@H]2CCCC[C@@H]2O)CC1 96499761 VGMZGRFACXBPKE-ZBFHGGJFSA-N 309.454 1.829 30 40 DDEB C[C@H]1C[C@@H](N(C)CC(=O)N(CCC#N)CCC#N)CCN1C 76040368 QZENHWNAURTVAA-GJZGRUSLSA-N 305.426 1.057 30 40 DDEB C#CCNC(=O)c1ccc(N(C)Cc2ccc(C#N)cc2)nc1 79029405 NHTNSCJRYGAYTJ-UHFFFAOYSA-N 304.353 1.953 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C#N)COC 225636083 FQMHMJBKSPLINW-RRFJBIMHSA-N 309.387 1.752 30 40 DDEB C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)OC)cc2C1=O 14084603 WQLNWRCNCJBLKA-SECBINFHSA-N 317.297 1.187 30 40 DDEB CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 1776009186 AJCSUWGKNRMYLA-UHFFFAOYSA-N 323.385 1.678 30 40 DDEB COc1ccccc1CNC(=O)C(=O)Nc1ccccc1C#N 4583645 QPLSJCYEEXBWDO-UHFFFAOYSA-N 309.325 1.822 30 40 DDEB CCOc1ccccc1[C@H]1[C@@]2(C#N)C(N)=NC3(OCCO3)[C@]12C#N 100157881 GBJINCAZSNAIRT-CWRNSKLLSA-N 324.340 1.274 30 40 DDEB N#Cc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 100966955 LFHWCIXQNIXMAW-OKILXGFUSA-N 311.341 1.672 30 40 DDEB C=CCSC[C@@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2139284 TWYKPIVXXKBIHO-ZNMIVQPWSA-N 320.458 1.548 30 40 DDEB biogenic C#CCNC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 12533068 WBVDQPZGEAISFP-UHFFFAOYSA-N 303.337 1.493 30 40 DDEB N#Cc1cnn(C(=O)c2ccc(F)cc2Br)c1N 58343802 PJHSFPPTOCTTQH-UHFFFAOYSA-N 309.098 1.927 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCCN(c2ncccn2)CC1 69777694 KGMCXRILJYVKES-UHFFFAOYSA-N 324.344 1.973 30 40 DDEB C=CCc1c(O)nc(SCC(=O)N(C)CCCC)[nH]c1=O 13957183 LGSHOGSZXIYHAC-UHFFFAOYSA-N 311.407 1.555 30 40 DDEB CC(C)(C)[C@@H](CO)NS(=O)(=O)c1ccc(F)c(C#N)c1 97238169 RCOGOLNPPBAKKE-GFCCVEGCSA-N 300.355 1.383 30 40 DDEB C[C@H]1CN(CCCCNC(=O)c2ccc(C#N)cn2)C[C@@H](C)O1 85457322 IMTWJZPGBDNPCK-OKILXGFUSA-N 316.405 1.572 30 40 DDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CSc2ncc[nH]2)CC1 95984534 ILFNLFJXUXADPO-GFCCVEGCSA-N 307.423 1.194 30 40 DDEB N#Cc1ccc(CNc2cnn(CCN3CCOCC3)c2)cc1 95988517 FDXGVTXGRFJVNW-UHFFFAOYSA-N 311.389 1.699 30 40 DDEB C#CCN(Cc1csc([C@@H]2CCCO2)n1)S(C)(=O)=O 194640754 ICEHOUVIINIFCD-NSHDSACASA-N 300.405 1.389 30 40 DDEB C=CCN1CCC2(CCN(C(=O)c3cnc(C)cn3)CC2)C1=O 96157789 HHUKHSLIDBLFHN-UHFFFAOYSA-N 314.389 1.426 30 40 DDEB N#Cc1ccc(S(=O)(=O)NCCCN)cc1C(F)(F)F 97229293 URMQVKXQBXWSPJ-UHFFFAOYSA-N 307.297 1.204 30 40 DDEB C=CCN1CC2(CCN(C(=O)c3cccs3)CC2)OCC1=O 96062149 HACDNHDNEZRUCP-UHFFFAOYSA-N 320.414 1.768 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)[C@H]1S(=O)(=O)CC 242648774 RHAFMNRDZWGJTA-IIAWOOMASA-N 321.398 1.969 30 40 DDEB CC(=O)Nc1cn2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1 169810255 GSUDYXDJOWHVCJ-UHFFFAOYSA-N 301.155 1.592 30 40 DDEB CNC(=S)N/N=C/c1cc2c(cc1Br)OCO2 6179185 AVNUCJTXJWBKJN-YIXHJXPBSA-N 316.180 1.606 30 40 DDEB COC(=O)[C@@H]1C(=O)C=C(C)[C@@H](C(=O)OC)[C@H]1c1ccccc1 5028781 GSANYMHTZKJLTH-RBSFLKMASA-N 302.326 1.878 30 40 DDEB C[C@@H]1CCc2c(sc(NC(=O)C(=O)NCCCO)c2C#N)C1 20100205 JIYVTKGEYPMGPY-SECBINFHSA-N 321.402 1.182 30 40 DDEB CN/N=C(/Cc1occc(=O)c1O)C(=O)Nc1ccccc1C 6491512 VCJOLTSYSKCKCS-UNOMPAQXSA-N 315.329 1.410 30 40 DDEB C[C@H]1COCCN1C(=O)C1CCN(c2ccc(C#N)cn2)CC1 46255190 MTHDQCNRVJZPPP-ZDUSSCGKSA-N 314.389 1.417 30 40 DDEB N#CCCNC(=O)CN1CCC(C(=O)N2CCCCCC2)CC1 53136571 AUCMOXBDWPNAFD-UHFFFAOYSA-N 320.437 1.131 30 40 DDEB C/C(=N\N1CCOCC1)c1c(C)nc(-c2ccco2)[nH]c1=O 25043119 UDHAEYKXOXLYEB-WOJGMQOQSA-N 302.334 1.395 30 40 DDEB C/N=C1/S/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)C(=O)N1C 408929677 MMNBWTNRUPGMJO-NOQWHZBDSA-N 323.330 1.841 30 40 DDEB C=CCN1/C(=N\C(=O)CCCC)S[C@H]2CS(=O)(=O)C[C@@H]21 32504406 SMARLZILLCTOFS-HPQGGDDDSA-N 316.448 1.460 30 40 DDEB CN1CCc2ccc(C(=O)[C@H](C#N)C(=O)c3nccn3C)cc21 225574985 JIBOOYWDGOVTFX-ZDUSSCGKSA-N 308.341 1.618 30 40 DDEB O=C(NCC#Cc1ccccc1)N1CCCC2(C1)OCCO2 95453655 MJZBOLXQLWLDNX-UHFFFAOYSA-N 300.358 1.587 30 40 DDEB COC1CCN(CCS(=O)(=O)c2ccc(C#N)cc2)CC1 96448402 PDNXBEPJZYMFDE-UHFFFAOYSA-N 308.403 1.443 30 40 DDEB C=CCOC[C@H]1CN(C(=O)c2cccn2C)Cc2nccn2C1 96187841 VJZXHSVDQZALJN-CQSZACIVSA-N 314.389 1.696 30 40 DDEB Cc1ccn2c(=O)cc(Cn3nc(C)c(C)c(C#N)c3=O)nc2c1 31756505 JEPQPCOHVXILIK-UHFFFAOYSA-N 321.340 1.096 30 40 DDEB Cn1ncc2c1CCC[C@H]2NC(=O)COc1ccccc1C#N 31540346 FTFOISMGMJAABO-CQSZACIVSA-N 310.357 1.864 30 40 DDEB CCCC(=O)N1CCC[C@@H](C(=O)[C@@H](C#N)C(=O)NC(C)C)C1 102944137 KUZDEUBFBLPGSN-CHWSQXEVSA-N 307.394 1.259 30 40 DDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2ccccn2)CC1 48285605 DKMRBSAXXKDRJI-UHFFFAOYSA-N 323.356 1.781 30 40 DDEB CCOc1ccccc1C(=O)NCC(=O)N(C)C[C@@H](C)C#N 63974799 NMNPUSJFSHFOFZ-LBPRGKRZSA-N 303.362 1.433 30 40 DDEB N#C[C@@H](NC(=O)c1ccc(-n2cnnn2)cc1)c1ccccc1F 65535425 QCFNEAVITZVWKF-OAHLLOKOSA-N 322.303 1.796 30 40 DDEB C#CCN1CCC(C(=O)NCC[S@](=O)c2ccccc2)CC1 71893213 JJYNHIQDTKLGBJ-JOCHJYFZSA-N 318.442 1.256 30 40 DDEB CCn1nnc2cc(C(=O)N[C@@]3(C#N)CCSC3)ccc21 71957035 BEGSASLNCLIYJS-CQSZACIVSA-N 301.375 1.580 30 40 DDEB CCN1CCO[C@@H](C(=O)N[C@@H](C#N)c2cccc(Cl)c2)C1 78966049 MIVSGKJIPUJRCX-UONOGXRCSA-N 307.781 1.742 30 40 DDEB CO[C@@H]1CCN(C(=O)c2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1 96069859 UDTGBLMGCSVUDM-DLBZAZTESA-N 324.384 1.764 30 40 DDEB Cc1ccc(S(=O)(=O)N=C2NCN(C(C)(C)C)CN2)cc1 19959080 GCVHLQKXEHBMSE-UHFFFAOYSA-N 310.423 1.248 30 40 DDEB C=CCN1CCO[C@H]2CN(C(=O)C3CC(F)(F)C3)CC[C@@H]2C1 1565548984 KLGGUOYDAOBBQJ-OCCSQVGLSA-N 314.376 1.767 30 40 DDEB CC(=O)OCOC(=O)[C@H]1CC(C)(C)N(OC(C)=O)C1(C)C 2525824 JWXPRPIQBHMWSU-LLVKDONJSA-N 301.339 1.407 30 40 DDEB in-vitro CC(C)[C@](C)(C#N)NC(=O)CSc1nnc2ccccn12 2618247 MZRJLRDSPQGTMQ-AWEZNQCLSA-N 303.391 1.876 30 40 DDEB N#Cc1ccc(NCc2ccc(N3CCNC(=O)C3)cc2)nc1 42110594 JPYLFHONYXVMIQ-UHFFFAOYSA-N 307.357 1.502 30 40 DDEB Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3Cc2cccc(C#N)c2)cn1 107198721 NLNLNRNPMGZLDF-SJORKVTESA-N 321.384 1.672 30 40 DDEB C#CCOc1ccc(CCNC(=O)[C@H]2CC(=O)N(CC)C2)cc1 69381524 RJOKNVXISJDVCK-HNNXBMFYSA-N 314.385 1.226 30 40 DDEB N#Cc1cc(S(=O)(=O)N2CCN3CCC[C@@H]3C2)ccc1F 72277705 MCOKBMGSBFXMMM-GFCCVEGCSA-N 309.366 1.166 30 40 DDEB CC(=O)N1CC[C@H](CN(C)c2ccc([N+](=O)[O-])c(C#N)c2)C1 97145305 UKJAARFRFXUWSC-GFCCVEGCSA-N 302.334 1.771 30 40 DDEB CS(=O)(=O)N1CCC[C@@H](C(=O)OCc2cccc(C#N)c2)C1 75607136 WIGIJUIRAFTCSN-CQSZACIVSA-N 322.386 1.273 30 40 DDEB CN(C)c1ccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc1 6363926 DKUQKCMUESNMCB-LICLKQGHSA-N 314.393 1.974 30 40 DDEB CCc1nn(C)cc1CN/C(=N/C)NCc1nc(C2CC2)no1 195564468 CBITVICPBNOSCB-UHFFFAOYSA-N 317.397 1.108 30 40 DDEB C=CCOC[C@H]1c2c(ncn2C)CCN1Cc1nccn1C 96260285 FZTSSHIQBXCHAK-AWEZNQCLSA-N 301.394 1.456 30 40 DDEB COc1ccc(OC)c(/C=C/C(=O)ON2C(=O)CCC2=O)c1 97940138 LASDWQJVNZLHTD-FPYGCLRLSA-N 305.286 1.324 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1ccc(O)cc1)C31CC1 100060324 UYOIMTPNXQSFGD-GMGUHPFVSA-N 308.337 1.923 30 40 DDEB N#Cc1ccnc(N2CC[C@](F)(C(=O)Nc3cccnc3)C2)n1 2086861215 TZEYTJPNLAOZAN-OAHLLOKOSA-N 312.308 1.300 30 40 DDEB C#CCNC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O 32740755 UTHZCDOEHYLSDO-UHFFFAOYSA-N 301.733 1.557 30 40 DDEB CCOc1cc([C@@H]2NC(=S)N(N)C(C)=C2C(C)=O)ccc1O 107667747 HHQLLGPTUMJRAE-AWEZNQCLSA-N 321.402 1.759 30 40 DDEB COCc1cc(CC2(NCc3ccc(C#N)cc3)COC2)no1 67897956 XZHPOHRLJBFTTN-UHFFFAOYSA-N 313.357 1.794 30 40 DDEB biogenic,in-vitro Cc1cc([C@H](C#N)C(=O)[C@H]2CC(=O)N(CC3CC3)C2)nc(C)n1 75439613 RVONWSXESRNAAY-KBPBESRZSA-N 312.373 1.528 30 40 DDEB C#CCNC(=O)N[C@@H](CC)[C@H]1CN(Cc2ccccc2)CCO1 89942899 AGYDYSXYAKNXND-DLBZAZTESA-N 315.417 1.598 30 40 DDEB Cc1cc(C#N)ccc1S(=O)(=O)N[C@H](CO)c1ccccc1 96483442 MJYVYUAPZLJJQS-OAHLLOKOSA-N 316.382 1.879 30 40 DDEB COC1=CC(=O)C([C@H]2CC(=O)c3c(O)cc(O)cc3O2)=CC1=O 66166730 LALMIDHSHXJNPR-CYBMUJFWSA-N 316.265 1.040 30 40 DDEB CN1CCc2c(sc(NC(=O)CN3CCCC3)c2C#N)C1 408580873 FBWQASQYKNTXHC-UHFFFAOYSA-N 304.419 1.642 30 40 DDEB C=CCn1c(C)nnc1SCC(=O)Nc1nnc(CC)s1 12851313 DNCQFLFETFKVPE-UHFFFAOYSA-N 324.435 1.917 30 40 DDEB CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1sccc1C#N 13792849 XPHYWHALXIEHLI-JTQLQIEISA-N 313.404 1.372 30 40 DDEB CSc1ncc(C#N)c(N2CCC(C(=O)NC3CC3)CC2)n1 2086868924 CBSPVKHSCHTDBU-UHFFFAOYSA-N 317.418 1.565 30 40 DDEB C=CCn1c(SCCNC(C)=O)nnc1-c1ccncc1 7216477 WZYCLMDPSZQALF-UHFFFAOYSA-N 303.391 1.754 30 40 DDEB O=C(NC1CCCCC1)ON1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 103974241 FXKCSAUQSFLLLA-XRRVDJEJSA-N 304.346 1.767 30 40 DDEB CCOc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CO)ccc1O 549153 ODKCDTNDRATLEM-ZDUSSCGKSA-N 307.302 1.025 30 40 DDEB N#C[C@@H](C(=O)NCCc1ccccc1)C(=O)c1cc(C2CC2)[nH]n1 103504325 ULTNLOSLHXMFES-CQSZACIVSA-N 322.368 1.968 30 40 DDEB O=c1cc(/N=C/c2coc3ccc(O)cc3c2=O)[nH]c(=S)[nH]1 101302282 IBYONVOAKPEVSC-PJQLUOCWSA-N 315.310 1.995 30 40 DDEB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(C)[C@H](C)CC#N)C2=O 107047763 BZCOWGUBCPODNL-HWWQOWPSSA-N 320.393 1.248 30 40 DDEB C=CCN(CC(=O)NC(=O)NC1CC1)Cc1ccccc1F 56312497 YKIPHWWEHKDZHE-UHFFFAOYSA-N 305.353 1.802 30 40 DDEB CCOC(=O)C(=NNc1cccc([N+](=O)[O-])c1)C(=O)OCC 1994519 RVMQBEUTDYWOBS-UHFFFAOYSA-N 309.278 1.489 30 40 DDEB in-vitro N#Cc1cccc(OCCn2c(-c3ncccn3)noc2=O)c1 58290099 XAEOBNDOGRTJGR-UHFFFAOYSA-N 309.285 1.244 30 40 DDEB C/N=C(/NC)NCC(=O)Nc1ccc(Br)cc1C 58405046 RJVZLILWDWXTGF-UHFFFAOYSA-N 313.199 1.491 30 40 DDEB CC(C)N(CCC#N)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 69566636 GYSZGGOWIBCESB-UHFFFAOYSA-N 323.418 1.701 30 40 DDEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(N(C)CCO)cc2)C1=O 6387919 CMJVMCFYNGZGGN-PCJMVEANSA-N 318.377 1.170 30 40 DDEB N#Cc1ncn(CC(=O)N[C@H]2CCOc3ccccc32)c1C#N 97379799 OGGUVGMAKXCIGF-LBPRGKRZSA-N 307.313 1.266 30 40 DDEB N#C[C@H]1COCCN1C(=O)c1cccc(OC(F)(F)F)c1 95966911 WIBSSBYEJJGBNB-JTQLQIEISA-N 300.236 1.950 30 40 DDEB C=CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc2ccccc2c1 408551331 HIIXSNHHXULXLI-LBPRGKRZSA-N 318.398 1.809 30 40 DDEB CC(C)CN1CC[C@H](C/N=C(/O)N2CC[C@@](F)(CO)C2)C1 328694354 JYEIIKJJVZCJPW-HIFRSBDPSA-N 301.406 1.285 30 40 DDEB COCC(=O)N1CCC(NC(=O)Nc2ccc(C#N)cc2)CC1 40554054 DWPKYJXVJZJIRI-UHFFFAOYSA-N 316.361 1.317 30 40 DDEB CCNS(=O)(=O)[C@@H]1CCN(C/C=C/c2ccc(C#N)cc2)C1 97235481 FXMUPKWYIBYGBQ-QDLOVBKTSA-N 319.430 1.585 30 40 DDEB Cc1ccccc1C(=O)N[C@@H](C(=O)/N=C1/NCCS1)C(C)C 36724631 NGTFHLFXRSLWBS-CYBMUJFWSA-N 319.430 1.968 30 40 DDEB O=C1/C(=C/N2CCC3(CC2)OCCO3)Oc2cc(O)ccc21 12442606 RDYSLXCEXOQXSN-UVTDQMKNSA-N 303.314 1.648 30 40 DDEB CC(=O)/C(=C/N1CCNC1=S)C(=O)Nc1ccccc1C 1636487 HSTRONMSFNVXON-XFXZXTDPSA-N 303.387 1.597 30 40 DDEB COc1ccc(OC/C(O)=N/S(=O)(=O)c2cccnc2)cc1 42323799 IZTOIWRTMWQHPY-UHFFFAOYSA-N 322.342 1.814 30 40 DDEB C=CCNC(=O)NC(=O)CN(C)CCCOc1ccccc1 29852653 BVMZMNQVCGUADJ-UHFFFAOYSA-N 305.378 1.399 30 40 DDEB C=CCn1c(=O)c2ccccc2n(CC(=O)NCCCC)c1=O 51316013 FRUPHIQYYUNLPS-UHFFFAOYSA-N 315.373 1.266 30 40 DDEB CCOC(=O)C1=C(COc2ccc(C#N)cc2)NC(=O)N[C@@H]1C 6043624 JIUUKCBRGUPTRB-SNVBAGLBSA-N 315.329 1.456 30 40 DDEB CCNC(=O)[C@H](C)NC(=O)Nc1cc(C#N)cn1C(C)(C)C 65565226 WXTRKOCGTPTZHR-JTQLQIEISA-N 305.382 1.761 30 40 DDEB Cn1ccnc1CN1CCN(Cc2ccc(F)cc2C#N)CC1 65610713 ZSHSEMOOGYNASD-UHFFFAOYSA-N 313.380 1.749 30 40 DDEB C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NC1CCCC1 408709621 VJWLLYORAMLTAV-UHFFFAOYSA-N 315.373 1.600 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@@H]1c1cnn(C)c1 71797351 JJJJSEPVYZWIJK-GDBMZVCRSA-N 303.410 1.611 30 40 DDEB COc1ncccc1CNc1ncnc2c1cnn2CCC#N 97199852 UFDCXDAXJSSVHT-UHFFFAOYSA-N 309.333 1.756 30 40 DDEB CCC/N=C(/NCC(=O)N1CCc2ccccc2C1)NC1CC1 73510023 KKAHKYLNENFWIV-UHFFFAOYSA-N 314.433 1.679 30 40 DDEB O=C(c1ccco1)N1CCN(C/C(O)=N/c2nccs2)CC1 37079161 XIUBTSXVYZGLKL-UHFFFAOYSA-N 320.374 1.782 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)C(=O)Nc1ccc(N(C)C)cc1 189123982 OJXKPWLZQGVAIX-GFCCVEGCSA-N 302.378 1.699 30 40 DDEB COc1cccc([C@@H]2C[C@H](O)CN2C(=O)c2ccc(C#N)cn2)c1 558634400 ACKLZTMPCOWEGD-YOEHRIQHSA-N 323.352 1.910 30 40 DDEB COC[C@@H]1CCCN(CCS(=O)(=O)c2ccc(C#N)cc2)C1 81513415 AUWNKJKINCXKSE-OAHLLOKOSA-N 322.430 1.690 30 40 DDEB O=C(O)C[C@H]1SC(N/N=C2/CCCc3ccccc32)=NC1=O 100889254 TZKUZSJGLPOSLB-ZSAINHDTSA-N 317.370 1.789 30 40 DDEB C#CCN(CC(F)(F)F)S(=O)(=O)c1ncn(C)c1Cl 40555331 REPSCQDOXVFZDG-UHFFFAOYSA-N 315.704 1.260 30 40 DDEB C[C@H](Oc1ccccc1C#N)C(=O)N[C@H](C(N)=O)c1ccccc1 45889431 WRPQYFOWGOIWSB-LRDDRELGSA-N 323.352 1.668 30 40 DDEB C=CCNC(=O)[C@H](C)N1CCN(Cc2cccc(C)c2)CC1 27536140 BXQDZVZGICJZKE-INIZCTEOSA-N 301.434 1.803 30 40 DDEB CN1/C(=N/C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 8991177 AIFLFAXCGLFJEE-MVLFFRDUSA-N 316.448 1.294 30 40 DDEB C[C@@H](Nc1ccc(CC(=O)N(C)C)cc1)C(=O)N(C)CCC#N 71902510 UBMCFSDDUNVCHH-CYBMUJFWSA-N 316.405 1.490 30 40 DDEB C/N=C(/NCc1ccc(N2C[C@H](C)O[C@H](C)C2)nc1)NC(C)C 72283260 SXEJUIDCYRNAQL-OKILXGFUSA-N 319.453 1.769 30 40 DDEB C=C[C@@H](C)NC(=O)NCc1ccccc1CN1CC[C@H](O)C1 97081452 PYPDCHAWWZXLKI-CJNGLKHVSA-N 303.406 1.627 30 40 DDEB CN(CC(=O)NC[C@@H](O)c1ccsc1)c1ccc(C#N)cn1 79023038 CGQICMCUOIVEEC-CYBMUJFWSA-N 316.386 1.301 30 40 DDEB CCn1cc(C#N)c(=O)n(Cc2ccn(C3CCCC3)n2)c1=O 89305569 SSBRNZFNGNLCKF-UHFFFAOYSA-N 313.361 1.261 30 40 DDEB N#Cc1ncn(Cc2cc3c(cc2Br)OCCO3)n1 12971630 VUPAVHYMGALRMP-UHFFFAOYSA-N 321.134 1.732 30 40 DDEB C=CCNC(=O)c1ccc2c(=O)n(CCCCC)c(=O)[nH]c2c1 3906556 YEUNALOEDNLUGI-UHFFFAOYSA-N 315.373 1.796 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)COC(=O)c1cccc(CC#N)c1 51537009 XJKYCKYUAOKKNY-CYBMUJFWSA-N 313.357 1.918 30 40 DDEB CCCN(C(=O)Cc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 69534381 JDBJPJLGCKMDDA-OAHLLOKOSA-N 320.414 1.526 30 40 DDEB CS(=O)(=O)/N=C(\O)CCCn1nnc(-c2ccccc2)n1 71851855 MHTFSTQNEAJCGC-UHFFFAOYSA-N 309.351 1.036 30 40 DDEB C=CCOCc1ncn2c1CN(C(=O)c1ccnnc1)CCC2 96259956 VRQLLZMUKKVIDS-UHFFFAOYSA-N 313.361 1.422 30 40 DDEB N/N=C(C(=N/N)/C(C(F)(F)F)C(F)(F)F)\C(F)(F)F 100056371 LOQOYASUDDSUIA-ZRUCTRJUSA-N 304.116 1.919 30 40 DDEB CN([C@@H]1CCCN(c2cnccc2C#N)C1)S(=O)(=O)C1CC1 2086887051 UINQEEBUVIOWJS-CYBMUJFWSA-N 320.418 1.346 30 40 DDEB Cc1ncccc1C(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225803501 AXWOQWXJOQHVRB-GFCCVEGCSA-N 309.329 1.345 30 40 DDEB Cn1ncc2c1CCC[C@@H]2NC(=O)COc1ccccc1C#N 31540343 FTFOISMGMJAABO-AWEZNQCLSA-N 310.357 1.864 30 40 DDEB CCCN(C)c1ccc(C(=O)[C@@H](C#N)C(=O)NCCOC)cc1 101186689 HSVZZOCQQPCVKN-OAHLLOKOSA-N 317.389 1.618 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)c1cn(-c2ccc(Cl)cc2)nc1C 101372535 WSKNGZBGHCEIKO-LBPRGKRZSA-N 316.748 1.903 30 40 DDEB C=CCNC(=O)[C@H]1CCCN1c1nccc(C(F)(F)F)n1 32825073 CNVCPKAWCUCRSY-SECBINFHSA-N 300.284 1.766 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1NCCNC(=O)c1ccco1 24207828 WRWGQCJENHURPU-UHFFFAOYSA-N 300.274 1.901 30 40 DDEB C=C(C)CNC(=S)N/N=C/c1ccccc1OCC(=O)O 3321371 AITUOOIZKFEHRQ-LZYBPNLTSA-N 307.375 1.524 30 40 DDEB O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)n1nnnc1N2 18195736 NYOVLIUMZWLABV-ZDUSSCGKSA-N 312.289 1.603 30 40 DDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1 5272537 KSTPRUZYANBWIB-NLDVWJBCSA-N 324.427 1.616 30 40 DDEB COc1ccc(C(=O)OCC(=O)NC2(C#N)CCCC2)cc1F 6654607 MIXOOQVZDKKTKK-UHFFFAOYSA-N 320.320 1.944 30 40 DDEB N#C[C@H]1C(=O)Nc2ncnn2C12CCN(Cc1ccccc1)CC2 20673388 AKPGQLYPAPKIFF-AWEZNQCLSA-N 322.372 1.361 30 40 DDEB CN(C)C(=O)[C@H]1CCCN1C(=O)COc1ccccc1C#N 71814015 ULSPJFZEGOHFBI-CYBMUJFWSA-N 301.346 1.016 30 40 DDEB Cc1cc(C)nc(NS(=O)(=O)c2ccc(C#N)cc2F)n1 97114354 AHQPFTJQZSKHPD-UHFFFAOYSA-N 306.322 1.905 30 40 DDEB O=C(C#Cc1ccccc1)NCCCNC(=O)c1ccc(O)cc1 95427676 VNBWFHGVTGQIQD-UHFFFAOYSA-N 322.364 1.680 30 40 DDEB COCCC/N=C(/NCc1cccc(OC)c1O)N1CCCC1 95405075 KCWFUXPHLDEKCF-UHFFFAOYSA-N 321.421 1.979 30 40 DDEB CN(C)C[C@@H]1CN(Cc2cccc(C#N)c2)Cc2nccn2C1 96188209 VZVDQYLEKKBZMP-QGZVFWFLSA-N 309.417 1.948 30 40 DDEB Cc1noc(CCCN/C=C2/C(=O)Oc3ccccc3C2=O)n1 1547200859 LSSWJUJSIGSZJZ-FMIVXFBMSA-N 313.313 1.586 30 40 DDEB N#CC1(c2ccccc2)CCN(C[C@@H]2CCS(=O)(=O)C2)CC1 1849065381 YJKPJDPQKYHHIT-HNNXBMFYSA-N 318.442 1.978 30 40 DDEB Cc1cc([N+](=O)[O-])cc(/C=N/CCCN2CCOCC2)c1O 6233166 KGLZVKMUJQQTBI-LFIBNONCSA-N 307.350 1.750 30 40 DDEB COC(=O)CCN1CCN(Cc2ccc(C#N)s2)[C@H](C)C1 154773369 MLTMJSSWJYXTJG-GFCCVEGCSA-N 307.419 1.689 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3cccc(Cl)c3)[C@@]12C#N 19857679 VOUJMRQCSXITDO-IACUBPJLSA-N 316.748 1.775 30 40 DDEB C=CCn1c(S)nc(=O)c2c(C(=O)O)cc(C3CC3)nc21 20615918 FRYJNGKOTHTDOT-UHFFFAOYSA-N 303.343 1.842 30 40 DDEB N#Cc1cccc(C(=O)NCc2ccnc(N3CCOCC3)c2)c1 25289710 LMTRGSRISJXTEV-UHFFFAOYSA-N 322.368 1.720 30 40 DDEB CC1CCN(C(=O)[C@H](C)Sc2nc(N)cc(N)c2C#N)CC1 12567805 ZSJSKKUCRSIJHY-JTQLQIEISA-N 319.434 1.857 30 40 DDEB C=CCN(CC(N)=O)S(=O)(=O)c1ccccc1C(F)(F)F 3388540 IUAPPZWMLFVAAK-UHFFFAOYSA-N 322.308 1.367 30 40 DDEB N#Cc1cccc(C(=O)OCc2cc(=O)n3ccsc3n2)c1 3510213 NMLFKGCIRJCUGK-UHFFFAOYSA-N 311.322 1.985 30 40 DDEB N#Cc1ccc(OCCOc2ccc(-n3cnnn3)cc2)cc1 14352414 NTUFMTYPFSFXPX-UHFFFAOYSA-N 307.313 1.992 30 40 DDEB Cc1nc2n(c1C)CCN(CC(=O)N[C@](C)(C#N)C(C)C)C2 97201502 OKBSVJYSVGLVQO-MRXNPFEDSA-N 303.410 1.370 30 40 DDEB C[C@H]1C[C@H](N(C)CC(=O)N(CCC#N)CCC#N)CCN1C 76040365 QZENHWNAURTVAA-LSDHHAIUSA-N 305.426 1.057 30 40 DDEB N#C[C@H](c1ccccc1)[C@@H]1CCCN1CC(=O)N1CCNC1=O 72897999 OAGZJCMEGGCPRB-CABCVRRESA-N 312.373 1.310 30 40 DDEB C/C(=N/NC(N)=S)c1cc(Br)c([N+](=O)[O-])s1 72433960 RCQRKPAFQBTAEX-KMKOMSMNSA-N 323.197 1.976 30 40 DDEB CC[C@H](C)NC(=O)[C@@H](C)NC(=O)NCc1ccc(C#N)cc1F 78555860 HCQIPDFPBKIMKD-WDEREUQCSA-N 320.368 1.800 30 40 DDEB N#Cc1ccccc1OCCN(C1CC1)[C@@H]1CCS(=O)(=O)C1 96405356 QXTLUXARSKOCOU-OAHLLOKOSA-N 320.414 1.589 30 40 DDEB O=[N+]([O-])c1ccccc1S(=O)(=O)/N=C(\O)c1ccccn1 97337 SVWVHFFBQLSBPG-UHFFFAOYSA-N 307.287 1.683 30 40 DDEB N#Cc1cc2ccccc2nc1N1CCO[C@@H](C(=O)NC2CC2)C1 1889108809 UABIMNHECFREGV-MRXNPFEDSA-N 322.368 1.590 30 40 DDEB COC(=O)c1sc2nc(C(F)(F)F)c(C#N)c(=N)n2c1C 4126992 WNZKAXMMTLXLHU-UHFFFAOYSA-N 316.264 1.861 30 40 DDEB Cc1nnc(CN(C)[C@H]2CCN(C[C@H](C#N)CCC#N)C2)n1C 89735951 ZJYTYMZGTDMTEY-GJZGRUSLSA-N 315.425 1.073 30 40 DDEB C=CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(F)cc1 12438264 ATPSVJBDTQDPGG-OWBHPGMISA-N 314.363 1.632 30 40 DDEB C/N=C1\S[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C 102958570 ULDSGZCTGQDGQA-YAWLZAOSSA-N 322.346 1.483 30 40 DDEB COC(=O)C1=C(C(C)=O)[C@@H](c2ccc(F)c(C)c2)NC(=S)N1 102764946 HDWBLJWJEHICED-GFCCVEGCSA-N 322.361 1.669 30 40 DDEB C/N=C1/S[C@@H](CC(=O)Nc2cccc(OC)c2)C(=O)N1C 100865701 PDKJBPQQSOXFEE-AKCBPTIMSA-N 307.375 1.583 30 40 DDEB Cc1nn(CC(=O)NCCC2=CCCCC2)c(=O)c(C#N)c1C 12935043 BFXWQKIHZMPHGX-UHFFFAOYSA-N 314.389 1.739 30 40 DDEB C=C(Br)CN(CCC(=O)OC)C[C@H]1CCCO1 71908409 XVHLSXJYOHJNTF-LLVKDONJSA-N 306.200 1.939 30 40 DDEB C#CCN1CCCC[C@H]1C(=O)NCc1nc(-c2ccco2)n[nH]1 72275797 QBYQJVDYZVLQIL-LBPRGKRZSA-N 313.361 1.169 30 40 DDEB CN(CCc1ccncc1)c1ncnc2c1cnn2CCC#N 97199864 RQOSWMDKEFTNHA-UHFFFAOYSA-N 307.361 1.814 30 40 DDEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1C1CCNCC1 85432446 PBOPPPCBOWCDBZ-LBPRGKRZSA-N 310.357 1.877 30 40 DDEB N#Cc1cnn(C(=O)c2ccc(OCC(F)(F)F)cc2)c1N 57556225 LMYSZRDUEBTTIY-UHFFFAOYSA-N 310.235 1.967 30 40 DDEB C#CCNC(=O)c1ccccc1NC(=O)c1cc(N(C)C)ccn1 97166097 JYHVYTVLNYWEMV-UHFFFAOYSA-N 322.368 1.763 30 40 DDEB N#Cc1ccc(OCC(=O)NN2Cc3ccccc3C2=N)cc1 3291311 XPZWFGNMAPDQOU-UHFFFAOYSA-N 306.325 1.809 30 40 DDEB CCCC/N=C(/NCCc1ccccn1)N1CCC[C@H](O)C1 69617333 KDJGECFLAPWJOZ-INIZCTEOSA-N 304.438 1.827 30 40 DDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1 101305832 SOOLRIOVWBFRMT-QWBYSSASSA-N 324.427 1.616 30 40 DDEB CNS(=O)(=O)c1cccc(CNCc2cccc(C#N)c2)c1 66988833 BKBLGVWVWFJHIK-UHFFFAOYSA-N 315.398 1.756 30 40 DDEB CC(C)CCN/C(N)=N/Cc1ccccc1Cn1cncn1 69536089 HCPOERHZFNNZAN-UHFFFAOYSA-N 300.410 1.777 30 40 DDEB CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)C[C@@H](C)C#N 49982101 UPSATANNXRMKSW-LBPRGKRZSA-N 303.362 1.893 30 40 DDEB CC[C@@H](C)NC(=O)[C@H](C)NC(=O)NCC#Cc1ccccc1 65988554 GWZHXBRFFKWIMT-KGLIPLIRSA-N 301.390 1.641 30 40 DDEB Cn1ccnc1CN1CCCN(C(=O)c2cccc(C#N)c2)CC1 71863809 LZYNVVOXUFHPBE-UHFFFAOYSA-N 323.400 1.640 30 40 DDEB CC(C)(CCC#N)CNCCN1CCN(c2ncccn2)CC1 71921701 RJNBMGZQPCWZIO-UHFFFAOYSA-N 316.453 1.518 30 40 DDEB CCO[C@H]1C[C@H](N/C(=N\C)NCc2ncnn2C)C1(CC)CC 95974073 JFFVNGOPKWVADO-STQMWFEESA-N 322.457 1.464 30 40 DDEB COc1ncc(CS(=O)(=O)Cc2ccc(C#N)cc2)c(C)n1 542134353 MJEJUFFIGQXZGH-UHFFFAOYSA-N 317.370 1.780 30 40 DDEB CCOC(=O)c1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1 36627579 BMRBBDPTBYKOMM-UHFFFAOYSA-N 315.305 1.942 30 40 DDEB C=CCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccc(Cl)cc1 72241450 KLNLQTSGYIIZOG-KGLIPLIRSA-N 308.765 1.541 30 40 DDEB C[C@@H]1CCN(c2cc(C(=O)Nc3nn(C)cc3C#N)ccn2)C1 331834444 YODWAFNPCJSGML-LLVKDONJSA-N 310.361 1.785 30 40 DDEB CN(C)C(=NCc1ccccc1CN1CC[C@@H](O)C1)N(C)C 97237725 KEPQXVMFUGVWTA-MRXNPFEDSA-N 304.438 1.232 30 40 DDEB C/N=C(\NC)NCc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 69350353 FCUQAJNSWLKOGW-STQMWFEESA-N 318.421 1.231 30 40 DDEB N#Cc1ccc(CN2CCO[C@H](C(=O)N3CCCCC3)C2)cc1 1888900990 WQDITQBXUGHCIB-KRWDZBQOSA-N 313.401 1.772 30 40 DDEB C=CCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2 9738324 WXUBPWVZWYVRNY-UHFFFAOYSA-N 313.357 1.153 30 40 DDEB Cc1c(O)ccc2c1O/C(=C\N1CCC3(CC1)OCCO3)C2=O 12442425 OCRPMKMDNWXICB-UVTDQMKNSA-N 317.341 1.956 30 40 DDEB N#Cc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1 2650584 CGCAAFFSAJJWHY-UHFFFAOYSA-N 321.384 1.714 30 40 DDEB C/C(=N\[C@@](C)(CO)CCO)c1c(O)c2ccccc2n(C)c1=O 101156757 WEXGUEPSKYWINH-AUUUKSDWSA-N 318.373 1.187 30 40 DDEB COc1cc(/C=N/N2C(=O)CSC2=S)cc(OC)c1O 3248618 XFVYXSWIGSSHFD-WLRTZDKTSA-N 312.372 1.604 30 40 DDEB N#Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@]2(CCCNC2=O)C3)cc1 306133243 MGJXQRPHVIYJJQ-MPGHIAIKSA-N 309.369 1.832 30 40 DDEB C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1 3394191 NFQJOLXYVCEMTK-UHFFFAOYSA-N 320.164 1.612 30 40 DDEB COC(=O)C1=C(N)c2c(F)cccc2[C@@]1(C#N)c1cccn1C 4002557 CBKMMXIQQHIWAB-KRWDZBQOSA-N 311.316 1.830 30 40 DDEB C=CCNC(=O)CSc1nnnn1-c1cccc(Cl)c1 5016337 RBOZYZGRFUSUDK-UHFFFAOYSA-N 309.782 1.710 30 40 DDEB COC(=O)CCCN(C)C(=O)[C@H](C)Oc1cccc(C#N)c1 69896256 WANLRGNHQSZPFR-LBPRGKRZSA-N 304.346 1.737 30 40 DDEB CC[C@](C)(C#N)NC(=O)CN(C)S(=O)(=O)c1ccccc1 71185038 VLVHQROSGBUHGM-CQSZACIVSA-N 309.391 1.116 30 40 DDEB C#CCN(C[C@H](O)CN1CCOCC1)[C@@H]1CCc2ccccc21 96447038 QDKKZHFMMCJDRK-IEBWSBKVSA-N 314.429 1.302 30 40 DDEB CN(C)[C@@H](CNC(=O)CN1CCC(C#N)CC1)c1ccccc1 97141137 YADCKYIRKSLELB-KRWDZBQOSA-N 314.433 1.641 30 40 DDEB CCOc1ccc(-c2noc(CN(CCO)CCC#N)n2)cc1 76093296 VJCUCEIDFKMLDG-UHFFFAOYSA-N 316.361 1.843 30 40 DDEB CN1CCN(CC/C(=N\O)c2ccc3c(c2)OCCO3)CC1 41195316 QGHFSMKVLGJQHV-SAPNQHFASA-N 305.378 1.274 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)N[C@H]2C[C@@H](OCC)C2(C)C)c1 96416133 BXGULTXDJXVSOW-LSDHHAIUSA-N 314.385 1.926 30 40 DDEB N#Cc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 100966961 LFHWCIXQNIXMAW-KBPBESRZSA-N 311.341 1.672 30 40 DDEB CCOC(=O)c1csc([C@H](C#N)C(=O)Nc2cccnc2)n1 89984924 ZIFURIVUCYWTRT-SNVBAGLBSA-N 316.342 1.961 30 40 DDEB CC(C)(C#N)C(=O)N1CCN(CCOc2ccccc2)CC1 42106218 INAJOTPEBBUHAO-UHFFFAOYSA-N 301.390 1.759 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCSCC1 53802779 YQJGTQCHRHSYCT-UHFFFAOYSA-N 305.403 1.371 30 40 DDEB COCCN([C@H](C)C1CC1)S(=O)(=O)c1cccc(C#N)c1 42267234 HVYLHRVQDQAUSE-GFCCVEGCSA-N 308.403 1.994 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)Cn1nc(-c2ccccc2)ccc1=O 58223741 XNYDDCXCNWONLK-CQSZACIVSA-N 324.384 1.918 30 40 DDEB CN(C)C(=O)[C@@H]1CCCN(C(=O)CNc2ccc(C#N)cc2)C1 58308083 SCPDLVCNBKLBQR-CQSZACIVSA-N 314.389 1.297 30 40 DDEB COc1cccc(N/C(N)=N\c2nc(C)c(CC#N)c(=O)[nH]2)c1 20555599 WEPUFVFWNSPAJB-UHFFFAOYSA-N 312.333 1.211 30 40 DDEB C=CCc1ccc(OCC(=O)NC(C)(C)C(N)=O)c(OC)c1 71821893 QMUZVOCSSOSRBM-UHFFFAOYSA-N 306.362 1.183 30 40 DDEB CCOc1ccc(CC/N=C(/N)N[C@H](C)COC)cc1OCC 72272401 KKQGYZZVWNENCV-CYBMUJFWSA-N 323.437 1.966 30 40 DDEB CC[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H]1N1CCOCC1 84735667 HKXZSQJNXJNCQH-CABCVRRESA-N 305.422 1.640 30 40 DDEB CS(=O)(=O)CCOCCNc1c(Cl)cccc1C#N 78361990 IUPYUOVJTNJSNR-UHFFFAOYSA-N 302.783 1.685 30 40 DDEB C#CC[C@H](NC(=O)Cc1ccc(Br)cc1C)C(N)=O 96497115 PLLQCTKQRRNVGA-LBPRGKRZSA-N 323.190 1.293 30 40 DDEB C=CCOC[C@@H]1CN(Cc2cnn(C)c2)Cc2nccn2C1 96187830 XEDPVOKCJHFPCK-OAHLLOKOSA-N 301.394 1.451 30 40 DDEB COc1ccc(C(=O)O[C@H]2[C@@H]3O[C@@]34CO[C@H]3OCC[C@@H]2[C@H]34)cc1 5513611 HYXZGKILLWBDMB-ATZWAVOESA-N 318.325 1.381 30 40 DDEB O=C1O[C@H](CN2CCCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1 1684398 YENFAGOBPRLWCF-AZZDOICSSA-N 322.321 1.828 30 40 DDEB N#Cc1cnc(N2CCO[C@H](C(=O)N3CCCC3)C2)c(Cl)c1 1889096053 PTVBEDZNALTMMS-ZDUSSCGKSA-N 320.780 1.434 30 40 DDEB C=CCNC(=O)COC(=O)c1ccc(N2CCC(C)=N2)cc1 45902571 YAEYGQXBZXCLAY-UHFFFAOYSA-N 301.346 1.732 30 40 DDEB C=CCN(C(=O)COC(=O)c1c(C)noc1N)c1ccccc1 12904618 PMDKFZBZKMBMSG-UHFFFAOYSA-N 315.329 1.941 30 40 DDEB N#Cc1ccccc1NC(=O)Cn1nnc(-c2ccccc2)n1 5325932 FKNMMRZELYZUEY-UHFFFAOYSA-N 304.313 1.850 30 40 DDEB C[C@H]1CN(C[C@H](C#N)CCC#N)CCN1Cc1nccn1C 71876902 JDRBUEPHCPTOSP-GJZGRUSLSA-N 300.410 1.370 30 40 DDEB C=CCn1c(N)nnc1SC[C@H]1CC(C(=O)OC)=C(C)O1 95462929 ABIFKSWGZCNYGG-SECBINFHSA-N 310.379 1.374 30 40 DDEB C=CCO[C@@H]1CCN(S(=O)(=O)Cc2noc3ccccc23)C1 95940467 HSIUEOQJQSWESP-GFCCVEGCSA-N 322.386 1.935 30 40 DDEB C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cc2ccccc2o1 9949984 YIOKKDHGLPICMH-SNVBAGLBSA-N 324.340 1.875 30 40 DDEB CCc1nnnn1-c1ccccc1NC(=O)c1ccc(C#N)cn1 96412680 DXZZYRYPQUUBJU-UHFFFAOYSA-N 319.328 1.744 30 40 DDEB CN(C)C(=NC[C@@H](c1cccc(F)c1)N1CCOCC1)N(C)C 252490386 KSHBDFOODGXHDG-INIZCTEOSA-N 322.428 1.678 30 40 DDEB COCCN1CCN(CCOc2ccccc2C#N)C[C@H]1C 70020635 VYHISNWXDXEOPP-OAHLLOKOSA-N 303.406 1.590 30 40 DDEB O=S(=O)(/N=C/NS(=O)(=O)c1ccccc1)c1ccccc1 3108787 KZNDBMWRCPRANW-UHFFFAOYSA-N 324.383 1.382 30 40 DDEB C=CCSC(=O)[C@@H]1C(=O)NC(=O)[C@H](C#N)C12CCCCC2 4619405 SEJGOFFHGXWZTN-QWRGUYRKSA-N 306.387 1.795 30 40 DDEB CC[C@]1(C)NC(=O)N(/N=C/c2ccc(NC)c([N+](=O)[O-])c2)C1=O 33045789 IMCUSSVDBOEJKI-BRSWLGOBSA-N 319.321 1.691 30 40 DDEB Cc1nnc(NCc2ccnc(N3CCOCC3)c2)c(C#N)c1C 26717107 APQVUPHCUYMOMJ-UHFFFAOYSA-N 324.388 1.809 30 40 DDEB C[C@@H](CNC(=O)Nc1ccc(C#N)cc1)CN1CCCC1=O 57985522 BCCHYXCTAKWBRP-LBPRGKRZSA-N 300.362 1.938 30 40 DDEB C[C@@H]1C[C@H](N2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)C(=O)O1 12734051 WEKOTIWLMGRFIM-ABYOOWDOSA-N 313.313 1.029 30 40 DDEB CC(C)[C@@H](C#N)NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1 69737808 LNWJSSSEUIRSSU-CQSZACIVSA-N 321.402 1.405 30 40 DDEB Cn1cc([C@@H]2[C@H](C#N)[C@H](N)O[C@@H]3CC(C)(C)CC(=O)[C@@H]32)cn1 408717905 DOJAHBXGARYNGY-INMIOYRUSA-N 302.378 1.332 30 40 DDEB CC/N=C(/NCCOC)NCCN1CCc2sccc2C1 75583027 YWXFYNXFSPTNFZ-UHFFFAOYSA-N 310.467 1.308 30 40 DDEB Cc1cnn(C[C@@H]2CCCN2CC(=O)N[C@@](C)(C#N)C2CC2)c1 71875798 OXTGBXYEUOLZIN-RDJZCZTQSA-N 315.421 1.464 30 40 DDEB N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(F)cc1 4558331 OIOOAVQFVLVWMP-SOUVJXGZSA-O 310.308 1.234 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(O)cc1O)[C@@H]1C[C@H]31 222320139 SARFGFVEVQWMID-RUXXGYTKSA-N 324.336 1.485 30 40 DDEB CS(=O)(=O)CCCN1CCN([C@@H](C#N)c2ccccc2)CC1 88523726 MQZNLWIGQIXEJM-INIZCTEOSA-N 321.446 1.304 30 40 DDEB O=[N+]([O-])/C(c1c(Br)cccc1[N+](=O)[O-])=[N+](/[O-])O 97965986 AQKIKOCVNRZBNM-UHFFFAOYSA-N 306.028 1.280 30 40 DDEB C=CCN1CCOCC2(CCN(C(=O)c3cc[nH]c3)CC2)C1 1565550778 FRGJMUFCCMZCNK-UHFFFAOYSA-N 303.406 1.755 30 40 DDEB C=CCNC(=O)[C@H](C#N)C(=O)[C@@H]1COc2cc(OC)ccc2C1 101257884 YTGLKJUBWXIDDW-GXTWGEPZSA-N 314.341 1.257 30 40 DDEB C[C@@H]1CN/C(=C/C(=O)c2ccc(Br)cc2)C(=O)N1 386568 YTHXNNJEVHNHEK-JMUHATKESA-N 309.163 1.624 30 40 DDEB CC(C)N(C(=O)C12[C@H]3C4[C@H]1[C@@H]1C4(C#N)[C@@H]3C12C(=O)O)C(C)C 103011450 RNMJLDBYHNJYLB-MTDMAKDFSA-N 300.358 1.348 30 40 DDEB CCCC(=O)N1CCC[C@H](C(=O)[C@@H](C#N)C(=O)NC(C)C)C1 102944133 KUZDEUBFBLPGSN-QWHCGFSZSA-N 307.394 1.259 30 40 DDEB N#Cc1ccc(C(=O)NCc2ccc(N3CCOCC3)nc2)cc1 12171682 VOFDLEWBAFPHRE-UHFFFAOYSA-N 322.368 1.720 30 40 DDEB O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1cccnc1)c1ccco1 8744061 PVXMIORZKFZDOI-ZDUSSCGKSA-N 314.297 1.245 30 40 DDEB C/N=C(\NCCCN1CCOCC1)NCc1ccc(OC)cc1 75583277 JRKFMHQDCOXCET-UHFFFAOYSA-N 320.437 1.083 30 40 DDEB C=CCN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])C(=O)NC1=S 408960933 JRCGTGTXWRYCFV-CSKARUKUSA-N 317.326 1.408 30 40 DDEB CCN1C(=O)CS[C@H]1c1cn(Cc2cccc(C#N)c2)nn1 216753979 MJIRWLNNURFMAH-HNNXBMFYSA-N 313.386 1.792 30 40 DDEB CN1CCN(CC#N)C(=O)C12CCN(Cc1cccs1)CC2 96050082 QPWHLTKRNRINAU-UHFFFAOYSA-N 318.446 1.380 30 40 DDEB CSc1nc(C)nc(N/C=C(\C(C)=O)C(=O)C(F)(F)F)n1 100038663 ZSHYUMXPANGYRX-QPJJXVBHSA-N 320.296 1.918 30 40 DDEB COC(=O)[C@@H]1Cc2ncn(C)c2CN1C(=O)c1ccc(C#N)cc1 12530310 ISPRBRDKUUHJRZ-AWEZNQCLSA-N 324.340 1.032 30 40 DDEB biogenic,in-vitro Oc1cccc(/C=N/NC(=S)N[C@@H]2CN3CCC2CC3)c1 1657189 LYFOAKWCOZKQFD-BRYYZUPOSA-N 304.419 1.284 30 40 DDEB N#Cc1cccc(N2CCO[C@H](C(=O)N3CCCCC3)C2)n1 1888891008 VXSYTWDRWORPDK-AWEZNQCLSA-N 300.362 1.171 30 40 DDEB CCOC(=O)/C(C#N)=N\Nc1cc2c(cc1[N+](=O)[O-])OCCO2 15357011 DJCILPVBJGYEGA-SXGWCWSVSA-N 320.261 1.221 30 40 DDEB CCOc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1 100168599 PDTFYYAMXBIZON-VNQPRFMTSA-N 324.340 1.274 30 40 DDEB N#Cc1ccc(CNC(=O)N2CCN(c3ncccn3)CC2)cc1 46046911 AOJMAEDWFFFRJW-UHFFFAOYSA-N 322.372 1.380 30 40 DDEB CCOc1ccccc1[C@H]1[C@]2(C#N)C3(N=C(N)[C@@]12C#N)OCCO3 103010496 GBJINCAZSNAIRT-BMFZPTHFSA-N 324.340 1.274 30 40 DDEB CC[C@@](C)(NC(=O)[C@@H](C)Oc1ccccc1C#N)C(=O)OC 58192568 CHQBDIHOJPHNNC-BDJLRTHQSA-N 304.346 1.783 30 40 DDEB CC(C)[C@H](Oc1ccccc1C#N)C(=O)N1CC[C@H](C(N)=O)C1 65552570 AYSXOCXOVOKSNC-ZFWWWQNUSA-N 315.373 1.295 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccccc2N)C1=O 9089646 TWRNFQHPTWBDNB-ACCUITESSA-N 314.345 1.609 30 40 DDEB C=CCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)C(=O)NC1=S 408902348 HTZNALDFFZQDIB-DHZHZOJOSA-N 316.338 1.198 30 40 DDEB C=CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 225504273 HMOSIMKVHCQWHF-UHFFFAOYSA-N 306.387 1.450 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCO[C@@H](C)C1 36723538 BISXTCCFDQZVGP-LBPRGKRZSA-N 304.394 1.594 30 40 DDEB CC(/C=N\NC(=S)SCc1ccccc1)=N\NC(=N)N 8647794 LDEMRUZJXFCTQM-CZCKSJKESA-N 308.436 1.639 30 40 DDEB COCc1nn2c(=N)c(C#N)n[nH]c2c1-c1ccc(OC)cc1 102739977 QXBRMUZHSMPTMA-UHFFFAOYSA-N 310.317 1.231 30 40 DDEB O=C(/C=C/NCCN/C=C/C(=O)C(F)(F)F)C(F)(F)F 22922802 FTUKBCRYYFIJNY-ZPUQHVIOSA-N 304.190 1.456 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)c1nnn(-c2ccccc2Cl)c1C 102765844 FJKOEIXUNDYRLL-SECBINFHSA-N 317.736 1.298 30 40 DDEB C=CCc1ccc(OCC(=O)NC(C)(C)C(=O)O)c(OC)c1 96999748 HLBNUQISARWUKH-UHFFFAOYSA-N 307.346 1.782 30 40 DDEB C=C(C)CN1CCC(NC(=O)NC[C@H](C)Cn2cccn2)CC1 71879759 WWDUYAHBSVWHOE-HNNXBMFYSA-N 319.453 1.859 30 40 DDEB COC(=O)c1ccc(CN2CCN([C@@H](C#N)C(C)C)CC2)o1 71897203 NFFRBGOPOWGZHY-AWEZNQCLSA-N 305.378 1.732 30 40 DDEB CC(C)(C)[C@H](C#N)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 79072852 KJNUNLKQDCEKNV-ZDUSSCGKSA-N 321.402 1.788 30 40 DDEB Cc1nnc(NCCCN2C[C@H](C)O[C@@H](C)C2)c(C#N)c1C 24056092 QGFPZTNVEGLTBI-RYUDHWBXSA-N 303.410 1.876 30 40 DDEB C=CCCCN(C)C(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101195143 CAWSZKJGFLRVAN-NZBPQXDJSA-N 302.374 1.218 30 40 DDEB CCOc1ccc(N2C[C@H](C(=O)O[C@H](C)C#N)CC2=O)cc1 21249139 PHLUTWJSTUEOCN-VXGBXAGGSA-N 302.330 1.893 30 40 DDEB COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1 35066945 PQHVICJAWPEMJJ-UHFFFAOYSA-N 310.361 1.266 30 40 DDEB Cc1nnc(N[C@H]2CCCN(c3ncccn3)C2)c(C#N)c1C 48333785 QDCFCGHLCBDVJV-ZDUSSCGKSA-N 309.377 1.836 30 40 DDEB CC[C@@H]1CCc2c(sc(=O)n2CC(=O)N(C)CCC#N)C1 65515176 ZVDGLUKRDKTXMF-LLVKDONJSA-N 307.419 1.797 30 40 DDEB C[C@H]1CN(C)CC[C@@H]1N(C)C(=O)Nc1ccn(CCCC#N)n1 95966827 SLQLAGOZNCAIEM-KBPBESRZSA-N 318.425 1.991 30 40 DDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C#N)COC 225636117 FQMHMJBKSPLINW-SOUVJXGZSA-N 309.387 1.752 30 40 DDEB CNC(=NC[C@@H](c1cccc(Cl)c1)N1CCOCC1)NC 195529883 VVFZNHURQHSVSH-AWEZNQCLSA-N 310.829 1.508 30 40 DDEB COCCC/N=C(/NCCOC)NCc1ccc(N(C)C)cc1 89326547 RGARQRAQLCTANB-UHFFFAOYSA-N 322.453 1.471 30 40 DDEB COc1ccc(C(=O)O[C@@H]2[C@@H]3O[C@@]34CO[C@@H]3OCC[C@@H]2[C@H]34)cc1 5513613 HYXZGKILLWBDMB-UXOPVDJMSA-N 318.325 1.381 30 40 DDEB C=CCCC(=O)N1CCCN(c2ccc3nnc(C)n3n2)CC1 1775985841 BKOHVWBTRJNPOO-UHFFFAOYSA-N 314.393 1.438 30 40 DDEB C[S@@](=O)C[C@H](NC(=O)c1ccc(C#N)cn1)c1ccccc1 83990076 FNFVAIGMRZZVHH-NYHFZMIOSA-N 313.382 1.803 30 40 DDEB CCOC(=O)NC(=O)/C(=C\Nc1ccc(OC)cc1)C(C)=O 100219511 ACWMTWBOGJQKJI-LCYFTJDESA-N 306.318 1.853 30 40 DDEB COC[C@H](C)NC(=O)[C@@H](C#N)C(=O)c1cn(C)c2ccccc12 103503029 WFQQQCIPDIXSTH-AAEUAGOBSA-N 313.357 1.652 30 40 DDEB COC(=O)C[C@@H]1CCCCN1CC(=O)N[C@](C)(C#N)C1CC1 109047643 JQPJMUAMXIJTFP-XJKSGUPXSA-N 307.394 1.212 30 40 DDEB C=CCO[C@H](C)C(=O)N[C@@H](c1ccccc1)c1n[nH]c(C)n1 69972288 IDNZUHNTNNNXLQ-RISCZKNCSA-N 300.362 1.910 30 40 DDEB N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1cccs1 9053592 VMPXGRWLDORCSL-RBYQGDSNSA-N 301.418 1.231 30 40 DDEB CC(C)c1ccc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1 7862728 ZTXQSCQFUXVOCL-UHFFFAOYSA-N 309.369 2.000 30 40 DDEB N#CC1(NC(=O)CN2CCO[C@H](c3nccs3)C2)CCCC1 97203694 UZADSRSIKYFBQL-LBPRGKRZSA-N 320.418 1.469 30 40 DDEB CC(C)N1C(=O)N[C@]2(CCN(Cc3cccc(C#N)c3)C2)C1=O 84597398 HPBLTOOZOIBLLQ-KRWDZBQOSA-N 312.373 1.463 30 40 DDEB CCc1ccc2nc(NCCNC(=O)COC)c(C#N)cc2c1 35311098 QLPRUEIRSNSCOQ-UHFFFAOYSA-N 312.373 1.843 30 40 DDEB N#CCCN/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 2101227 PVLVGPYNFXDTGZ-MKMNVTDBSA-N 313.111 1.900 30 40 DDEB COc1cccc(NC(=O)[C@@H](C#N)C(=O)C[C@H]2CCCO2)c1 103503696 GKOBAULASSFOKW-KGLIPLIRSA-N 302.330 1.912 30 40 DDEB N#CCCN(CCC#N)C(=O)c1ccc(Cn2cncn2)cc1 58282008 IPLZPGCNQCLXPB-UHFFFAOYSA-N 308.345 1.596 30 40 DDEB C#CCOc1ccc(CCNS(=O)(=O)N2CCCC2)cc1 69705575 SVLQBDYWECLAQE-UHFFFAOYSA-N 308.403 1.171 30 40 DDEB O=c1[nH]cc(/N=C/c2cc(Cl)cc(Cl)c2O)c(=O)[nH]1 13118523 HMBQGXAQNZFODB-LZWSPWQCSA-N 300.101 1.826 30 40 DDEB N#CCSC/C(O)=N/S(=O)(=O)Cc1ccc(Cl)nc1 49515027 BGRGDGROSFJHGF-UHFFFAOYSA-N 319.795 1.778 30 40 DDEB COc1ccc(-c2nc(SCC(=O)O)[nH]c(=O)c2C#N)cc1 5130620 XJUUICMKWVLKCB-UHFFFAOYSA-N 317.326 1.494 30 40 DDEB CS(=O)(=O)c1cccc(C(=O)N(CC#N)C2CCCC2)c1 80212329 GYFVNJPWLHHTDP-UHFFFAOYSA-N 306.387 1.998 30 40 DDEB CC(=O)N1CCCN(C(=O)[C@@H](C)Oc2cccc(C#N)c2)CC1 71825467 GERTWFSCOYAQTL-CYBMUJFWSA-N 315.373 1.406 30 40 DDEB CC(C)(C)[C@@H](C#N)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 79072848 KJNUNLKQDCEKNV-CYBMUJFWSA-N 321.402 1.788 30 40 DDEB COC[C@H](C)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 79051446 FJJBJAXLCYYRGO-QMMMGPOBSA-N 322.308 1.890 30 40 DDEB Cc1cc(C#N)ccc1S(=O)(=O)N1CCOC[C@@H]1C1CC1 89781180 LAKOVUAWEAPXQN-CQSZACIVSA-N 306.387 1.666 30 40 DDEB Cc1cc(CN2CCN(C(=O)c3cccc(C#N)c3)CC2)no1 61545552 OPONONFZDKZQPB-UHFFFAOYSA-N 310.357 1.813 30 40 DDEB CC(C)(COCc1ccccc1)C(=O)N1CC(O)(CC#N)C1 252509154 YDKDBYGHTVRKRB-UHFFFAOYSA-N 302.374 1.716 30 40 DDEB CCOCCN1CCN(CCOc2ccccc2C#N)CC1 69700643 OULOFJBCOJZWEH-UHFFFAOYSA-N 303.406 1.591 30 40 DDEB Nc1nnnn1/N=C/c1cc(Cl)cc(Br)c1O 16383231 QBDDWEMXJVCHCW-KGVSQERTSA-N 317.534 1.259 30 40 DDEB CC1(C)COB2OCC(C)(C)COB(OC1)c1ccc2cc1 202558303 IBQFQDPPZFGKRP-UHFFFAOYSA-N 301.988 1.223 30 40 DDEB N#CCNC(=O)CN1CCCCC[C@@H]1C[C@H](O)c1ccccc1 79052004 AMATVOAFTZTLCY-SJORKVTESA-N 315.417 1.994 30 40 DDEB CCN(CC)C(=O)CN1CCCN(c2ncccc2C#N)CC1 46015413 YCCMXZOHVCMOOZ-UHFFFAOYSA-N 315.421 1.334 30 40 DDEB Cc1ccc(C(=O)N2CCN(c3ncccc3C#N)CC2)c(O)c1 23702693 ZOYPCUQDHUUGFM-UHFFFAOYSA-N 322.368 1.930 30 40 DDEB C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)NCc1cccs1 12534092 ZUEYRFLDVPHZGB-QMMMGPOBSA-N 319.415 1.789 30 40 DDEB C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1Cl 44893306 QTEJQPMICMSRLX-SECBINFHSA-N 318.764 1.782 30 40 DDEB Cc1nnc2n1CCN(CCC(=O)Nc1sccc1C#N)C2 69451677 NWHIDTXXVWGRKU-UHFFFAOYSA-N 316.390 1.364 30 40 DDEB N#CCc1ccc(OCC(=O)N2CCO[C@@H]3CCC[C@@H]32)cc1 71830068 QNIVHOYTTBJPKX-JKSUJKDBSA-N 300.358 1.911 30 40 DDEB C[C@@H](C(=O)N(C)CCC#N)N1CC[C@H](CN2CCCCC2)C1 83888307 RXCBKCLHBHJKCV-JKSUJKDBSA-N 306.454 1.555 30 40 DDEB CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NCc2cccnc2)C1 97049677 NAOKORUFNUJYAB-KGLIPLIRSA-N 302.378 1.930 30 40 DDEB COc1ccc(/C=N/NS(=O)(=O)c2ccc(N)cc2)cc1 1768693 PTMGWNBTVCITAX-MHWRWJLKSA-N 305.359 1.590 30 40 DDEB N#CCn1ccn(-c2ccc(Br)cc2F)c(=O)c1=O 22723465 WSGZSLXEMYIZIW-UHFFFAOYSA-N 324.109 1.424 30 40 DDEB CCN1C/C(=C/c2csnn2)C(=O)/C(=C/c2csnn2)C1 45745652 WSEQLQDJMCAISV-INWPEIIHSA-N 319.415 1.761 30 40 DDEB C[C@H](C(=O)Nc1ccc(C#N)cc1)N1C(=O)N(C)C(C)(C)C1=O 8150663 RRTWHTGCRXILJI-SNVBAGLBSA-N 314.345 1.558 30 40 DDEB N#Cc1ccc(OCCN2CCC(N3CCNC3=O)CC2)cc1 52216378 UUDWBCFURQOWHQ-UHFFFAOYSA-N 314.389 1.427 30 40 DDEB CCOC(=O)[C@H]1CCCN(CC(=O)NC2(C#N)CCCCC2)C1 32831191 SBEGORIQTUJZOY-AWEZNQCLSA-N 321.421 1.604 30 40 DDEB C=C(C)COC(=O)[C@@H]1[C@@H](C(=O)OCC(=C)C)[C@H]2C[C@@H]1[C@H]1O[C@H]21 100474560 JVQSWWZEHAXPGO-PMKSJIGOSA-N 306.358 1.875 30 40 DDEB N#Cc1ccc(OCCn2cc(-c3nnco3)ccc2=O)cc1 43241502 ADHXBRXJURBHMH-UHFFFAOYSA-N 308.297 1.849 30 40 DDEB CC[C@H]1CN(Cc2ccc(F)cc2C#N)CCN1C[C@H](C)O 106906968 WEWPCIMYFUJOKN-GUYCJALGSA-N 305.397 1.974 30 40 DDEB N#Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1Cl 3344048 OITNZZRDCGMZED-UHFFFAOYSA-N 308.754 1.643 30 40 DDEB O=C(C#Cc1ccccc1)N[C@H]1CCN(C(=O)C2CCCC2)C1 95417478 RPPNULATHOIFCU-KRWDZBQOSA-N 310.397 1.945 30 40 DDEB O=C1C[C@H](/C(O)=N/c2ncn[nH]2)CN1c1n[nH]c2ccccc12 95474450 FZGLOYIRPWXACU-QMMMGPOBSA-N 311.305 1.322 30 40 DDEB N#Cc1ccc(CNC[C@]2(N3CCOCC3)CCSC2)cc1 71825250 VUYOPGREERMVQL-QGZVFWFLSA-N 317.458 1.856 30 40 DDEB N#Cc1cc2c(nc1N1CCN(c3ccncn3)CC1)CCC2 1155125234 SJCJCMOOLCXQFO-UHFFFAOYSA-N 306.373 1.559 30 40 DDEB N#Cc1cccc(C(=O)N2CC[C@@H](N3C(=O)CSC3=O)C2)c1 238957775 YDEPYEZMXZPLJR-GFCCVEGCSA-N 315.354 1.468 30 40 DDEB CCCCn1c(=O)[nH]c(O)c(C(=O)/C=C/c2ccccc2)c1=O 16956947 QIHYXDMBBFYFFM-MDZDMXLPSA-N 314.341 1.938 30 40 DDEB CCOc1cccc(C(=O)[C@H](C#N)C(=O)N2CCSCC2)c1 101087062 FURBIJMTBNFXKY-AWEZNQCLSA-N 318.398 1.983 30 40 DDEB CCOC(=O)C1CCN(CC(=O)NC2(C#N)CCCCC2)CC1 32668171 IWLQMOFUNNYGMV-UHFFFAOYSA-N 321.421 1.604 30 40 DDEB N#Cc1cccc(S(=O)(=O)N2CCCC[C@H]2C2OCCO2)c1 60348852 KNWCWZZLUZQIIV-AWEZNQCLSA-N 322.386 1.474 30 40 DDEB COc1ccc(/C(O)=N/c2nnnn2C)cc1Br 514918 SZRXFQMDBOMRGQ-UHFFFAOYSA-N 312.127 1.618 30 40 DDEB Cc1nnc(N2CCC(c3nnc4n3CCC4)CC2)c(C#N)c1C 47253308 MRTBBAIVJFXZAU-UHFFFAOYSA-N 323.404 1.887 30 40 DDEB CNS(=O)(=O)Cc1cccc(CNc2ncccc2C#N)c1 58179808 QWAZLYZAUWGEGL-UHFFFAOYSA-N 316.386 1.615 30 40 DDEB N#CCOC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 3360118 NJHWBHMZDLWTBJ-UHFFFAOYSA-N 314.388 1.216 30 40 DDEB CCn1ccc(=O)nc1SCC(=O)N[C@](C)(C#N)C(C)C 58333013 JXOCJEBAOOSXOM-CQSZACIVSA-N 308.407 1.410 30 40 DDEB COc1ccc(S(=O)(=O)/N=C(\O)c2ccc(C)[nH]c2=O)cc1 62674853 MGCUNFXJUUVNEX-UHFFFAOYSA-N 322.342 1.385 30 40 DDEB CCC(=O)N1CC[C@H](NC(=O)N[C@H](C)c2cccc(C#N)c2)C1 89941573 QCMVZWYWRMNFSV-DOMZBBRYSA-N 314.389 1.929 30 40 DDEB N#Cc1cccc(OCC(=O)N2CC(=O)Nc3ccccc32)c1 6400917 UVKGTNYVDBXAHJ-UHFFFAOYSA-N 307.309 1.922 30 40 DDEB C=CCN1/C(=N/C(=O)CCC)S[C@H]2CS(=O)(=O)C[C@H]21 5575921 XMTQMOBJTDTIHE-FLNMKHRVSA-N 302.421 1.070 30 40 DDEB CC(=O)O/N=C(/C)C[C@@]1(OC(C)=O)C(=O)N(C)c2ccccc21 4833776 OMJJUQQEXFGERZ-IUPCOXQMSA-N 318.329 1.751 30 40 DDEB Cn1c(CNC(=O)COc2ccccc2C#N)n[nH]c1=S 66625967 DIUPHIOYAYBKEI-UHFFFAOYSA-N 303.347 1.045 30 40 DDEB CN(C(=O)CNC(=O)c1ccc2c(c1)CCC2)C1(C#N)CCC1 97095777 LWKZIKWEYXBXGI-UHFFFAOYSA-N 311.385 1.810 30 40 DDEB Cn1ccnc1N1CCN(c2c(F)cc(C#N)cc2F)CC1 75053067 WIOXCSCHSXOHQR-UHFFFAOYSA-N 303.316 1.897 30 40 DDEB C=CCOC[C@H]1CN(Cc2cnn(C)c2)Cc2nccn2C1 96187831 XEDPVOKCJHFPCK-HNNXBMFYSA-N 301.394 1.451 30 40 DDEB C[C@H]1CN(CCCNC(=O)c2ccc(C#N)cc2)C[C@@H](C)O1 12974533 JEJIIIDEIANBDQ-OKILXGFUSA-N 301.390 1.787 30 40 DDEB Cn1c(SCc2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O 58281386 USMODQUEGWPJJH-UHFFFAOYSA-N 321.789 1.901 30 40 DDEB N#Cc1ccc(OCCn2c(-c3cnccn3)noc2=O)cc1 58306706 ONVQFWACRUJICB-UHFFFAOYSA-N 309.285 1.244 30 40 DDEB COc1ccc(S(=O)(=O)/N=C(\O)c2cc(C3CC3)n[nH]2)cc1 48584760 ANAKKPWFCFSXPT-UHFFFAOYSA-N 321.358 1.989 30 40 DDEB Cc1nc(C)c(C(=O)OCC(=O)NC2(C#N)CCCC2)s1 5040652 OVOKQFFFGVYELY-UHFFFAOYSA-N 307.375 1.869 30 40 DDEB N#Cc1cnn(C(=O)[C@@H]2CCCN(C(=O)c3ccccc3)C2)c1N 66622392 IQFIHZKPFPIHGC-CYBMUJFWSA-N 323.356 1.530 30 40 DDEB C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)N1CCCCCC1 7204683 VJAUHOISCFVLJK-SNVBAGLBSA-N 305.407 1.814 30 40 DDEB O=C(C[C@H]1S/C(=N\Cc2ccccc2)NC1=O)NC1CC1 7715026 YLYHZGWQIFETDQ-GFCCVEGCSA-N 303.387 1.443 30 40 DDEB CCCNC(=O)[C@@H](C)NC(=O)c1ccc(NC(=O)CC#N)cc1 9446977 INSOCBPXAWQYER-LLVKDONJSA-N 316.361 1.183 30 40 DDEB C[C@@H](Oc1ccc(F)c(F)c1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 71904768 ZNXVCMZMUGTAEC-SSDOTTSWSA-N 317.255 1.837 30 40 DDEB C#CCN1C(=O)[C@]2(CC(O)=Nc3[nH]ncc32)c2cccc(C)c21 31808339 GKFKMCOCURGUQJ-QGZVFWFLSA-N 306.325 1.976 30 40 DDEB C#CCN(C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)Nc2ccccc2)O1 30879001 INUJBUFDZVKXIJ-ULQDDVLXSA-N 316.401 1.489 30 40 DDEB biogenic,in-vitro CCS(=O)(=O)[C@H]1CC[C@@](C=O)(NC(=O)OC(C)(C)C)C1 217952857 QJVTVLLWEUJMOL-GXFFZTMASA-N 305.396 1.436 30 40 DDEB N#Cc1ccc(S(=O)(=O)N[C@H](CO)c2ccccc2F)cc1 95433147 MJYDKMPFLUNWGE-OAHLLOKOSA-N 320.345 1.709 30 40 DDEB COC(=O)c1c[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12 390789072 DQZPLLLPKASHLR-UHFFFAOYSA-N 302.139 1.649 30 40 DDEB CN1CCO[C@H]2CN(c3ccc(Br)cc3C#N)C[C@@H]21 96008517 QPLRTCQSJVMUPN-KBPBESRZSA-N 322.206 1.840 30 40 DDEB CCOC(=O)c1[nH]c(C#CC(C)(C)O)c(C(=O)OCC)c1C 5333328 QFJCMYZSEFMRQK-UHFFFAOYSA-N 307.346 1.799 30 40 DDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)ccc1O 4524167 GGDMZZQDJVHGNY-MHVLLUOQSA-N 312.325 1.542 30 40 DDEB COCN1C(N)=C(C(=O)OC(C)(C)C)C2=CC(=O)C=C[C@]21C 1857071 QLDVNADAKYYLIL-MRXNPFEDSA-N 306.362 1.242 30 40 DDEB C=CCN1C(=O)/C(=C/N[C@H]2CCC[C@@H](C)[C@@H]2C)C(=O)NC1=S 105339578 RHJBEELGMSBUPV-RWFYNMOTSA-N 321.446 1.714 30 40 DDEB CC(C)(C#N)C(=O)OCC(=O)c1ccc2c(c1)CCC(=O)N2 32937785 GNZMKECLKBNHBP-UHFFFAOYSA-N 300.314 1.847 30 40 DDEB C[C@H]1CCc2c(sc(NC(=O)CNCCN(C)C)c2C#N)C1 22039612 RXBUCVNSYVNIQH-NSHDSACASA-N 320.462 1.834 30 40 DDEB COc1ccc(CN2CCN(CCC#N)CC2)c(OC)c1OC 22807539 LAUPRAIBMSDPNM-UHFFFAOYSA-N 319.405 1.744 30 40 DDEB C=CCN1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 20445497 WYMGFYJOVNXVQX-HPQGGDDDSA-N 316.448 1.316 30 40 DDEB CN1N=C(/C(O)=N/c2ncn(Cc3ccccc3)n2)CCC1=O 54114003 VIDZCJNDEDSDHA-UHFFFAOYSA-N 312.333 1.523 30 40 DDEB C=CCNC(=O)N1CCC[C@H](C(=O)Nc2ncccc2C)C1 56359428 BGKXQRBNMXNVRE-ZDUSSCGKSA-N 302.378 1.936 30 40 DDEB C[C@@H](C(=O)N1CCCN(c2ncccc2C#N)CC1)n1cccn1 56353009 UIHIRBBMYBEALB-AWEZNQCLSA-N 324.388 1.450 30 40 DDEB COC[C@H]1CCN(C)C2(C1)CN(C(=O)c1cccc(C#N)c1)C2 306136183 PLVNHLQKQDJLDW-HNNXBMFYSA-N 313.401 1.741 30 40 DDEB Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N[C@@H](C)C(C)C 48252301 AXMGNBMWKGAOPD-VIFPVBQESA-N 301.350 1.318 30 40 DDEB N#CC1(NC(=O)CN2CCCC[C@H]2Cn2cncn2)CCCC1 69521392 GFLRYHLUVGUTMN-AWEZNQCLSA-N 316.409 1.085 30 40 DDEB C=CCNC(=O)CN1CCN(CCc2ccc(CC)cc2)CC1 69968520 VXXKSMGCZSIKRU-UHFFFAOYSA-N 315.461 1.711 30 40 DDEB CC(C)OC(=O)NCCOC(=O)N(C)OC(=O)OC(C)C 4481551 XYXKGHKZCFHMCG-UHFFFAOYSA-N 306.315 1.666 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1ccc(C(C)=O)cc1 65624597 CQYXUVXMIGROQE-UHFFFAOYSA-N 310.375 1.440 30 40 DDEB Cc1ccc(N/C(N)=N/c2nc(C)c(CC#N)c(=O)[nH]2)c(C)c1 20555632 GSSUMYCWOXVZAY-UHFFFAOYSA-N 310.361 1.820 30 40 DDEB C=C(Br)COC(=O)c1cnc2sccn2c1=O 61403465 DIXASQZASMFVSB-UHFFFAOYSA-N 315.148 1.821 30 40 DDEB CC[C@H]1CN(c2nnc(C)c(C)c2C#N)CCN1C[C@H](C)O 106906105 QSORTSHQZKWJIH-FZMZJTMJSA-N 303.410 1.247 30 40 DDEB N#CC(C#N)[C@H](c1ccccc1F)[C@H](C(N)=O)[n+]1ccccc1 12375256 GQQNDZYHZZXSMY-HZPDHXFCSA-O 309.324 1.587 30 40 DDEB N/C(=N/[N+](=O)[O-])Nc1ccc(NC(=O)OC[C@@H]2CCCO2)cc1 4564940 UNWKPXBTYSLHJE-NSHDSACASA-N 323.309 1.332 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccc(Cl)cc3)[C@@]12C#N 103000735 CPZDYVHLGPNKQY-FPMFFAJLSA-N 316.748 1.775 30 40 DDEB CCC(CC)(NC(=O)Cc1cccc(OCC#N)c1)C(N)=O 89810086 FRKANAWAEKBLRY-UHFFFAOYSA-N 303.362 1.292 30 40 DDEB N#CCCn1ncc2c(Nc3ccc(CC(N)=O)cc3)ncnc21 65540466 DYRCHPVGWFKQOU-UHFFFAOYSA-N 321.344 1.511 30 40 DDEB Cc1ccc(-n2nnc(/C(O)=N/S(C)(=O)=O)c2C2CC2)cc1 71850158 FTLGWVYYNNESFB-UHFFFAOYSA-N 320.374 1.717 30 40 DDEB C[C@H]1CCC[C@@]1(C#N)NC(=O)CNC(=O)c1cc(F)cc(F)c1 97095731 AGGSMCXMDHKOQW-QFYYESIMSA-N 321.327 1.893 30 40 DDEB CC(C)(O)C#Cc1ccc(C(=O)N2CC[C@H](n3ccnc3)C2)o1 65532113 AUHNDGDXYJRGEI-ZDUSSCGKSA-N 313.357 1.686 30 40 DDEB C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1ccc(OC)cc1 72242107 ZKDYBJUKQRJDRY-ZBFHGGJFSA-N 302.374 1.907 30 40 DDEB Cc1cc(C#N)nc(NC(c2nccn2C)c2nccn2C)n1 528134359 XIZLVGCTNGBTGS-UHFFFAOYSA-N 308.349 1.325 30 40 DDEB Cc1nnc(N/N=C/c2c[nH]nc2-c2ccc(F)cc2)n1N 4171122 PWYAZAJWSUUKLW-REZTVBANSA-N 300.301 1.276 30 40 DDEB N/C(=N/CCS(=O)(=O)c1ccc(F)cc1)N1CCCCC1 153428794 PYYKQWWCAVJYKE-UHFFFAOYSA-N 313.398 1.400 30 40 DDEB CC(C)[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(F)cc1 12552004 KBKQTMQTGCMOPY-OAHLLOKOSA-N 301.325 1.802 30 40 DDEB CCOC(=O)C1=C(C)N/C(=C\c2ccccc2C(=O)O)C1=O 108085889 VMVZFXPFPFXRBX-WQLSENKSSA-N 301.298 1.735 30 40 DDEB CCN(CCN1CCCS1(=O)=O)[C@H](C)c1ccc(C#N)cc1 108124488 KHNPBNZCADLUPA-CQSZACIVSA-N 321.446 1.977 30 40 DDEB N#Cc1ccccc1NC(=O)C[C@H](NC[C@H]1CCCO1)C(=O)O 28232183 DAAQKOMFDRQDAT-OCCSQVGLSA-N 317.345 1.109 30 40 DDEB CCCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)n[nH]c1=O 6582706 NEWKMHKGANHFGG-CYBMUJFWSA-N 311.411 1.128 30 40 DDEB N#Cc1ccccc1-c1ccc(C=C2C(=O)NC(=O)NC2=O)o1 9234423 JLWXSJWGJFHPET-UHFFFAOYSA-N 307.265 1.568 30 40 DDEB CN(C)C[C@H](O)Cn1cc(Nc2cccc(F)c2C#N)cn1 70013112 OSYCXCXAFQRFBD-LBPRGKRZSA-N 303.341 1.560 30 40 DDEB Cc1nc(-c2cccc(C(=O)N[C@]3(C#N)CCSC3)c2)n[nH]1 78986219 OZSXGRQNCWAZLJ-HNNXBMFYSA-N 313.386 1.909 30 40 DDEB N#Cc1ccc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)nc1 97143686 DMDBYQXZCGNPAP-UHFFFAOYSA-N 318.340 1.711 30 40 DDEB C/N=C(/NCc1ccccc1N(C)CCOC)N[C@H]1C[C@@H]1C 95964947 GGEYDVMQKRVEEQ-ZFWWWQNUSA-N 304.438 1.843 30 40 DDEB N#Cc1ccc(CN2CCN(c3cnsn3)CC2)c(F)c1 1889108056 RTPBOJIOKUQLRG-UHFFFAOYSA-N 303.366 1.871 30 40 DDEB COC[C@H]1CN(C(=O)C2(C#N)CCCC2)Cc2cn(C)nc21 1565549030 NLEFCVSPSSIWEN-CYBMUJFWSA-N 302.378 1.576 30 40 DDEB C=CCNC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O 3461176 KYUOIDLOORUTIR-MRXNPFEDSA-N 301.346 1.064 30 40 DDEB N#Cc1ccc(N2CCC(C(=O)NC[C@H]3CCOC3)CC2)nc1 41370070 HGELNPJHFPICCR-CQSZACIVSA-N 314.389 1.322 30 40 DDEB COC(=O)[C@H](C(C)C)N1CCc2c(C)nc3c(C#N)cnn3c21 1396351 PRQKYKYLDGVEFJ-ZDUSSCGKSA-N 313.361 1.470 30 40 DDEB N#Cc1ccc(OCC(=O)N2CCN(c3ncccn3)CC2)cc1 3223266 JRALYZAZYHEVBL-UHFFFAOYSA-N 323.356 1.076 30 40 DDEB COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(C#N)cc1 7157050 OFKONNAGVCHTOM-AWEZNQCLSA-N 315.329 1.376 30 40 DDEB C/N=C(/NCCCc1ccccc1)NCCCn1cncn1 72283453 WGOQPAYANGHRRQ-UHFFFAOYSA-N 300.410 1.466 30 40 DDEB N#Cc1ncn(Cc2cn(-c3ccc(Cl)cc3)nn2)c1C#N 97235253 RTWNLZSCSYNQBQ-UHFFFAOYSA-N 309.720 1.909 30 40 DDEB CN1CCCC[C@@H]1/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 95946092 ZIRXOYIIGNUTHJ-CYBMUJFWSA-N 307.375 1.688 30 40 DDEB CCOC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O 218069261 UAZWAIFURXDRDQ-QLFBSQMISA-N 309.387 1.752 30 40 DDEB C=CCO[C@H]1CCN(C(=O)NC2CC2)[C@H]1Cc1cnn(C)c1 96200683 PWCZGOMXFRLMHO-GJZGRUSLSA-N 304.394 1.480 30 40 DDEB C=CCN1CC[C@@]2(CCCN(C(=O)c3cnn(C)c3)C2)C1=O 96224084 BBGQGXDVUUVGBP-MRXNPFEDSA-N 302.378 1.061 30 40 DDEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnnc1 96249979 ARZDFXRWDNFBKF-KKUMJFAQSA-N 303.362 1.299 30 40 DDEB C#CC[C@@H](NC(=O)CC1CCC(C(F)(F)F)CC1)C(N)=O 96008830 OEFSJEDLGPLHSZ-VQXHTEKXSA-N 304.312 1.739 30 40 DDEB CN1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O 5659782 LLNPSEYXFKMOKA-ZEVUXNIQSA-N 317.344 1.862 30 40 DDEB Cc1cn2nc(N3CCN(c4ccc(C#N)nc4)CC3)ccc2n1 1888890194 BKNYQKYYDGTEOG-UHFFFAOYSA-N 319.372 1.631 30 40 DDEB COC(=O)CCN(CC(=O)NC1(C#N)CCCCC1)CC(C)C 50031922 IPCLLJFXJKQWSR-UHFFFAOYSA-N 323.437 1.850 30 40 DDEB CN(C)S(=O)(=O)c1ccc(COc2ccccc2C#N)o1 40538634 AWHLKHVVEHYTQU-UHFFFAOYSA-N 306.343 1.981 30 40 DDEB N#Cc1ccc(S(=O)(=O)N(C[C@@H]2CCOC2)C2CC2)cc1 32469176 XSEZGVJDVSNVTN-ZDUSSCGKSA-N 306.387 1.748 30 40 DDEB N#Cc1ccc(NC(=O)N2CCN(c3cnccn3)CC2)cc1 24742639 JDQKBRVKEVGBHE-UHFFFAOYSA-N 308.345 1.702 30 40 DDEB N#CCC[C@H](C#N)CN1CCO[C@H](CNc2cccnn2)C1 107142866 LETRESOXUZQMID-ZIAGYGMSSA-N 300.366 1.033 30 40 DDEB CCC[C@@H]1NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O 8734068 JKFFXOFVYZHUHI-LBPRGKRZSA-N 300.318 1.217 30 40 DDEB N#Cc1ccc(OCC(=O)NCc2cn3ccccc3n2)cc1 7798993 BBEQNNVKZBCBON-UHFFFAOYSA-N 306.325 1.901 30 40 DDEB N#CC1(CS(=O)(=O)N2CC[C@H](Oc3cccnc3)C2)CC1 97144653 IGNFYTFNORJWJB-ZDUSSCGKSA-N 307.375 1.168 30 40 DDEB CO[C@H](C)/C(N)=N/O[C@@H]1CCCN(c2ccc(F)cc2C)C1=O 78991509 YBKGVDAVNFTAHR-BXUZGUMPSA-N 323.368 1.953 30 40 DDEB Cc1ccc(-c2nnc(S(=O)(=O)CCCC#N)n2C)cc1 125150452 HQLTUAHYQSHBCK-UHFFFAOYSA-N 304.375 1.868 30 40 DDEB CN(C)C(=O)CN/C(=N\C1CCCC1)N[C@H]1CCCSC1 195563352 VWKQMEYCZHFEDW-ZDUSSCGKSA-N 312.483 1.448 30 40 DDEB CS(=O)(=O)[C@H](CO)/C(=N/O)c1ccc(Cl)cc1Cl 96524658 SZGWZNZZRUJWBG-YPJZTRPGSA-N 312.174 1.577 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N1CC[C@H](C(=O)O)[C@H](C)C1 276097378 IMUKTNHBHURXQL-YPMHNXCESA-N 322.386 1.598 30 40 DDEB CC(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/NC(N)=S)cc1 13739339 AXTGXTTUJJFSFZ-UHFFFAOYSA-O 322.439 1.004 30 40 DDEB CCN(CC)S(=O)(=O)c1cccc(NN=C(C#N)C#N)c1 4194527 XSIFMLZAQGKETI-UHFFFAOYSA-N 305.363 1.532 30 40 DDEB O=C(NC1CCCCC1)ON1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 103974254 FXKCSAUQSFLLLA-LFSVMHDDSA-N 304.346 1.767 30 40 DDEB N#Cc1cn[nH]c1NC(=O)C(=O)NCc1ccccc1Cl 12323742 AQYJJSXNXHPAKS-UHFFFAOYSA-N 303.709 1.190 30 40 DDEB C=CCNC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)CC 20448858 WDIQOPQZCWGYSL-NSHDSACASA-N 308.403 1.703 30 40 DDEB CSCC[C@H]1NC(=O)N(Cc2ccc(C#N)cc2F)C1=O 11291414 ZNMHZWYSWAKYAK-GFCCVEGCSA-N 307.350 1.871 30 40 DDEB Cc1ccn2c(=O)cc(CSc3ncc(C#N)c(N)n3)nc2c1 15346165 SHTQQKAMFIXWBS-UHFFFAOYSA-N 324.369 1.539 30 40 DDEB CCOC(=O)CN1CCCN(c2nnc(C)c(C)c2C#N)CC1 71792435 IYDPLOKJIKZSRZ-UHFFFAOYSA-N 317.393 1.040 30 40 DDEB CC(C)(C)OC(=O)NCC/N=C(/N)NCCc1ccccn1 71847227 SKPVYXBYSHPFEQ-UHFFFAOYSA-N 307.398 1.053 30 40 DDEB CCN(CCOc1cccc(S(C)(=O)=O)c1)C[C@H](C)C#N 71915641 AFLGOSGMLLONBQ-CYBMUJFWSA-N 310.419 1.950 30 40 DDEB C=CCN(C(=O)c1ncoc1C(C)C)[C@@H]1CCS(=O)(=O)C1 76017935 LZPLAMHLKNEZQM-LLVKDONJSA-N 312.391 1.613 30 40 DDEB Oc1ccc(C=NNc2ncc(F)c(N3CCOCC3)n2)cc1 408731141 XWLOJKFELBOBPQ-UHFFFAOYSA-N 317.324 1.604 30 40 DDEB Cn1cc([C@H]2[C@@H]3C(=O)CC(C)(C)C[C@H]3O[C@@H](N)[C@H]2C#N)cn1 408717906 DOJAHBXGARYNGY-URWOTSEESA-N 302.378 1.332 30 40 DDEB CCOC(=O)C/C(N)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16682256 CLIFCKYNTAEPMI-UHFFFAOYSA-N 311.254 1.140 30 40 DDEB CC1(C)OB(c2cnc3c(ccn3S(C)(=O)=O)c2)OC1(C)C 169992363 JYRHKKPLWNTIDL-UHFFFAOYSA-N 322.195 1.143 30 40 DDEB N/C(=N\N=C\c1ccccc1Br)c1nonc1N 5583356 IDFVEYYEXVVUPT-LHHJGKSTSA-N 309.127 1.154 30 40 DDEB C=CCO[C@H]1C[C@@H]2CN(C(=O)Cc3ccc(F)cn3)CCN2C1 1565546623 BCAKVCQIISPMLR-CVEARBPZSA-N 319.380 1.251 30 40 DDEB N#Cc1ccc(N2CCC[C@H](C(=O)N3CCSCC3)C2)cn1 2086854673 SHJNPVCDQIQHCZ-ZDUSSCGKSA-N 316.430 1.745 30 40 DDEB COCc1cc(C)n(CC(=O)n2nc(C)cc2C)c(=O)c1C#N 202683 KHHZDFFQHGVGLI-UHFFFAOYSA-N 314.345 1.329 30 40 DDEB COCc1nn2c(=N)c(C#N)n[nH]c2c1-c1cccc(Cl)c1 102748977 YXUOJQQBJSXIGA-UHFFFAOYSA-N 314.736 1.875 30 40 DDEB N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccc([N+](=O)[O-])cc1 25338092 VKHIRQYZJJLKJE-UHFFFAOYSA-N 310.273 1.247 30 40 DDEB Cc1ccc(O)c(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)c1 58425682 QRGGXBRERVQYDX-UHFFFAOYSA-N 322.368 1.930 30 40 DDEB N#Cc1ccnc(N2CCN(Cc3nc(C4CC4)no3)CC2)c1 13015456 NBFADXYRQWBXLK-UHFFFAOYSA-N 310.361 1.536 30 40 DDEB COc1ccc(/C=N/Nc2cn[nH]c(=O)c2Br)cc1 4342145 KBFXWPMAHSIFSF-MKMNVTDBSA-N 323.150 1.987 30 40 DDEB C=CCSc1nnc(NC(=O)[C@H]2CCS(=O)(=O)C2)s1 14671082 VJHXBOYRFJEOCX-ZETCQYMHSA-N 319.433 1.189 30 40 DDEB N#CCOc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 409353051 GBLGUBHAIFKEMZ-UHFFFAOYSA-N 320.308 1.887 30 40 DDEB CCn1cc(C#N)c(=O)n(Cc2ccn(-c3ccccc3)n2)c1=O 83843353 RHOMAPGDSIQGPV-UHFFFAOYSA-N 321.340 1.136 30 40 DDEB CC(C)(C)c1n[nH]c([C@@H]2CN(C(=O)C3(C#N)CCC3)CCO2)n1 76046239 XJABPKDXNWDBAO-NSHDSACASA-N 317.393 1.696 30 40 DDEB CC[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H]1N1CCOCC1 84735669 HKXZSQJNXJNCQH-HUUCEWRRSA-N 305.422 1.640 30 40 DDEB CC/N=C(/NC[C@@H]1CN(C)CCN1C)N[C@@H]1CCC[C@H](CC)C1 88858684 DWNSBXPCIHNCLX-GVDBMIGSSA-N 323.529 1.756 30 40 DDEB C/N=C(\NCCCCC1CCCC1)NC[C@H]1CN(C)CCN1C 88828925 DSVLLLZLGVRUDR-KRWDZBQOSA-N 323.529 1.758 30 40 DDEB COc1nc(SC)ncc1/C=C1/SCCN1C(=O)CC#N 225240931 ODGUDJPAYRLQGH-YRNVUSSQSA-N 322.415 1.995 30 40 DDEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1cnccn1)C2 96056913 JADHODHCMRWONL-RDJZCZTQSA-N 317.389 1.691 30 40 DDEB COc1cc(N2CCN(Cc3ccc(C#N)cc3)CC2)ncn1 184069774 JHIUQBUDPCIXDX-UHFFFAOYSA-N 309.373 1.679 30 40 DDEB CC(C)CCC[C@H](C)N/C(N)=N/Cc1nnc2n1CCOC2 252497212 QBOYRUGIJSTEQP-LBPRGKRZSA-N 308.430 1.427 30 40 DDEB C[C@](C#N)(NC(=O)CN1CCN(c2ccccc2)CC1)C1CC1 57286386 MJJLRDDBXCOTKQ-GOSISDBHSA-N 312.417 1.617 30 40 DDEB CN(C)c1ccnc(N2CCN(c3cc(C#N)ccn3)CC2)n1 770447940 PGKJCLUXRVOACE-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB 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(O)c(O)c1 1529454303 WYPWCKVIAKBKPA-VSMQZUKCSA-N 324.336 1.485 30 40 DDEB Cc1nc(N)[nH]c(=O)c1CCC/N=C/c1ccc([N+](=O)[O-])cc1 17039727 UOVUOHYVOJFUED-RQZCQDPDSA-N 315.333 1.620 30 40 DDEB Cc1ccc(N2C(=O)N(CC(=O)NCCC#N)C(=O)[C@H]2C)cc1 31631034 YSVUBEGWMVFPQJ-GFCCVEGCSA-N 314.345 1.182 30 40 DDEB CCN1CCN(C2=NC(=O)[C@H](C#N)C3(CCC(C)CC3)N2)CC1 20636668 MGTYTDNIVKAXJV-UUCFBXCCSA-N 317.437 1.198 30 40 DDEB N#CC1(NC(=O)Cn2cccc([N+](=O)[O-])c2=O)CCCCCC1 58342528 FCWNPRICMQCQSP-UHFFFAOYSA-N 318.333 1.489 30 40 DDEB COC(=O)C(OC)(OC)[C@H](c1ccccc1)[C@H](C#N)C(=O)O 4568216 HXXWQAUMSYFMIN-NWDGAFQWSA-N 307.302 1.157 30 40 DDEB N#CCOC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 8734822 XWBKXCZGMGEISY-UHFFFAOYSA-N 314.750 1.461 30 40 DDEB CCN1CCN(CCC(=O)N[C@@H](C#N)C2CCCCC2)CC1 96451394 QJEDSRNDFVBQHK-INIZCTEOSA-N 306.454 1.603 30 40 DDEB CC[C@H]1CN(Cc2cc(C#N)ccc2F)CCN1C[C@@H](C)O 72279737 XZIUFPYWNSGKGJ-CJNGLKHVSA-N 305.397 1.974 30 40 DDEB Cc1ccc(S(=O)(=O)N/N=C2\N=C(N)c3ccccc32)cc1 70503733 FCNZCRWIFWDPNX-UHFFFAOYSA-N 314.370 1.354 30 40 DDEB N#Cc1cnn2cc(CNCCOc3cccc(F)c3)cnc12 69442781 WMETVZNZPGMLQT-UHFFFAOYSA-N 311.320 1.909 30 40 DDEB CCOc1ccc(S(=O)(=O)NCC#CCN2CCCC2)cc1 75164707 JPBPKFXTMBRILF-UHFFFAOYSA-N 322.430 1.463 30 40 DDEB COC(=O)[C@H](C#N)[C@](C#N)(C(=O)OC)[C@@H]1CCCCCCC1=O 85409300 LHCMXSTVBVFKTQ-BFQNTYOBSA-N 320.345 1.522 30 40 DDEB Nc1nnnn1/N=C\c1ccc(-c2ccc3c(c2)C(=O)OC3)o1 188953 RQOSVOZYVRMRGV-SOFYXZRVSA-N 310.273 1.068 30 40 DDEB CC(=O)OCCOCNC(=S)N/N=C(/C)c1cccs1 17213800 ZQFUDXPIYKTFGW-ZROIWOOFSA-N 315.420 1.473 30 40 DDEB COC(=O)CS[C@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 217552535 GTNBQEDWSXZCLD-ZDUSSCGKSA-N 304.371 1.679 30 40 DDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2ccco2)CC1 40512065 JTMIQBVXBAUNEM-UHFFFAOYSA-N 312.329 1.979 30 40 DDEB C=CCc1cc(/C=N/Nc2nnc(C)n2N)cc(OC)c1O 4747142 OHMWNXCONXLAGC-LZYBPNLTSA-N 302.338 1.189 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)Cn1nc(-c2cccs2)oc1=O 8718557 SNQOELSCHLLOGS-CQSZACIVSA-N 320.374 1.619 30 40 DDEB CC1CCC(C#N)(N(C)C(=O)CSc2nncn2C)CC1 9365643 CYXXIJMDKMCHTK-UHFFFAOYSA-N 307.423 1.838 30 40 DDEB N#Cc1c(N2CCN(C[C@@H]3CCOC3)CC2)nc2ccccn12 96501126 PCYCHLKUNVCRNI-AWEZNQCLSA-N 311.389 1.364 30 40 DDEB CCc1nnc2n1C[C@H](CNc1nnc(C)c(C)c1C#N)CC2 72276451 KKPVUCVSRMJXEM-LBPRGKRZSA-N 311.393 1.794 30 40 DDEB CC/N=C(/NCCCOC)NC[C@H](CO)Cc1ccccc1 95350529 KSTOFFKVQXRXAD-MRXNPFEDSA-N 307.438 1.429 30 40 DDEB C[C@@H](C(=O)N1CCCCC1)N1CCN(C(=O)C(C)(C)C#N)CC1 78975859 FYEDHJQLNWCGES-AWEZNQCLSA-N 320.437 1.081 30 40 DDEB CN(C)c1ccc(/C=N\NS(=O)(=O)c2ccc(N)cc2)cc1 31623492 BBUGGGJQFCNGAA-BOPFTXTBSA-N 318.402 1.647 30 40 DDEB CS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1ccc(Br)cc1 218199352 LISVXFLUUCMKNR-OUAUKWLOSA-N 303.177 1.775 30 40 DDEB CCOC(=O)CN(CC(=O)Nc1cccc(C#N)c1)C(C)C 49980810 UDZSQMSTOVQXEL-UHFFFAOYSA-N 303.362 1.770 30 40 DDEB CCn1ncc(C#N)c1NS(=O)(=O)c1cccc(C#N)c1 195573276 GCYRPCZHSBDLQD-UHFFFAOYSA-N 301.331 1.447 30 40 DDEB C[C@@H](CC#N)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 53606777 MKJGWMFXZSAGEE-ZDUSSCGKSA-N 310.405 1.632 30 40 DDEB C=C(C)CN(CC)C(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N 154711738 HCGAXOOKCZBVTB-UHFFFAOYSA-N 317.393 1.873 30 40 DDEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)CN(C)C(C)C)[C@H]2C1 1565554832 GSLUYMRDEPZJNT-JYJNAYRXSA-N 310.438 1.535 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)c3csc(C)n3)CC[C@H]2C1 1565554487 SPOVKSLXFGOBQH-DZGCQCFKSA-N 321.446 1.800 30 40 DDEB Cc1cc(NC(=O)C(=O)Nc2ccc(OCC#N)cc2)no1 40145074 IZZWGFBPRPADSG-UHFFFAOYSA-N 300.274 1.463 30 40 DDEB CN(C(=O)CN(CC(N)=O)C1CCCC1)C1(C#N)CCCCC1 52826355 HOQRQMCTCTZZMP-UHFFFAOYSA-N 320.437 1.401 30 40 DDEB CCCCCCC[C@@H]1OC(=O)CC[C@H](O)/C=C/[C@H](O)[C@@H]1O 106611463 NGMQJZCKXKTQID-BNJWQFSVSA-N 300.395 1.691 30 40 DDEB biogenic,in-vitro N#Cc1ccc(NCCCN2CCN(c3ncccn3)CC2)nc1 23888349 GHOOPGBXMVBXAM-UHFFFAOYSA-N 323.404 1.367 30 40 DDEB CCOc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1 2207809 WVIICWILKCVGKW-UXYFDLPDSA-N 321.358 1.482 30 40 DDEB C/C(=N\OCc1nc2c3cnn(C)c3ncn2n1)c1ccccc1 5025336 USHUWRUMLPHENC-SRZZPIQSSA-N 321.344 1.952 30 40 DDEB COc1ccc(OCC(=O)O/N=C(\N)c2ccccc2)cc1 4691207 VFLKBULCQCZANM-UHFFFAOYSA-N 300.314 1.938 30 40 DDEB Cc1cc(-c2nnc(S)n2/N=C/c2cccc(O)c2)[nH]n1 4727805 WKGQDBABIBUEHE-VGOFMYFVSA-N 300.347 1.853 30 40 DDEB O=C(C#Cc1ccccc1)NCC(=O)N1CCc2ccccc21 80614893 JNMQLTPQNCNIDB-UHFFFAOYSA-N 304.349 1.744 30 40 DDEB C=CCc1ccc(OCC(=O)NCC(=O)NC(C)C)c(OC)c1 9690873 IXIBORNVLKRMEV-UHFFFAOYSA-N 320.389 1.443 30 40 DDEB C#CCNC(=O)CNc1ccccc1N1CCC(CO)CC1 97015363 JXYVAGVDSZKGGZ-UHFFFAOYSA-N 301.390 1.057 30 40 DDEB C#CC[C@@H](NC(=O)[C@H](O)c1cc(Cl)cc(Cl)c1)C(N)=O 97230386 KNEQPKCVNRVSQV-GHMZBOCLSA-N 315.156 1.020 30 40 DDEB C#CCN(C[C@@H]1CCCO1)C(=O)Nc1ccn(CCOC)n1 89420289 BUXNNLAWGVZXNW-ZDUSSCGKSA-N 306.366 1.176 30 40 DDEB Cc1c(CNC[C@@H]2CCO[C@H]2c2cnn(C)c2)cc(C#N)n1C 89536579 ADZULIUONHHZSX-SUMWQHHRSA-N 313.405 1.806 30 40 DDEB 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(O)c1 409088697 XLJNABGWYZWURQ-QXBYOOTQSA-N 308.337 1.779 30 40 DDEB Cc1n[nH]c(/N=C(\O)CNC(=O)c2c(F)cccc2Cl)n1 77989097 DVINWJKCPBJCKP-UHFFFAOYSA-N 311.704 1.924 30 40 DDEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 95915236 VSWNJJOOHCPGKU-RFAVTROOSA-N 324.427 1.698 30 40 DDEB CNS(=O)(=O)c1cccc(CNc2ccc(C#N)cn2)c1 40520173 ZSJJXPVMPBJYKV-UHFFFAOYSA-N 302.359 1.473 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)N1CCN(C)C[C@@H]1C 89938032 CFKNRNAFKKXZDG-LBPRGKRZSA-N 303.362 1.108 30 40 DDEB CCc1nnc(CN2CC[C@@H](CNc3ccc(C#N)cn3)C2)o1 65514425 BBEAWNORQIPGJK-ZDUSSCGKSA-N 312.377 1.833 30 40 DDEB N#Cc1ccccc1OCC(=O)Nc1sccc1C(N)=O 6881282 RTQDQRPTSHWBHG-UHFFFAOYSA-N 301.327 1.736 30 40 DDEB CN(C)C(=NCc1ccc(S(=O)(=O)NC2CC2)cc1)N(C)C 97001306 ROLAHKAAMHMBGS-UHFFFAOYSA-N 324.450 1.107 30 40 DDEB Cn1cc(S(=O)(=O)N[C@](C)(C#N)C(C)(C)C)nc1Cl 95466321 YKPCCHHQAZXPNV-LLVKDONJSA-N 304.803 1.680 30 40 DDEB Cc1cc(C#N)ccc1S(=O)(=O)N1CCOC[C@H]1C1CC1 89781181 LAKOVUAWEAPXQN-AWEZNQCLSA-N 306.387 1.666 30 40 DDEB N#Cc1ccccc1NC(=O)C(=O)NCC[C@@H](O)c1ccccc1 76625657 QETADKPNMWCZBE-MRXNPFEDSA-N 323.352 1.737 30 40 DDEB C=C(Cl)CS(=O)(=O)N(C)Cc1cnc(N(C)C)nc1 195578851 NVLQYUCBBQLUHW-UHFFFAOYSA-N 304.803 1.057 30 40 DDEB N#Cc1cccnc1NCCNc1ccc2nnc(C3CC3)n2n1 84357947 HARQBJZSNRJHGJ-UHFFFAOYSA-N 320.360 1.792 30 40 DDEB CC1=C/C(=N\OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O 5482545 CUHVZYPVSKUBRQ-UVTDQMKNSA-N 322.298 1.741 30 40 DDEB CCCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 256106630 HICSQFRUQXWIGI-QTVXIADOSA-N 322.467 1.270 30 40 DDEB COc1ccc(Cn2c(=O)c3cccnc3n(CC#N)c2=O)cc1 6805127 UEGOIXGAGDTSKC-UHFFFAOYSA-N 322.324 1.139 30 40 DDEB Cc1ccc(Nc2nc(N)nc(Cn3cnc(C#N)n3)n2)cc1 12515537 HHZNWMCMFSHEAX-UHFFFAOYSA-N 307.321 1.017 30 40 DDEB NS(=O)(=O)c1ccc(N/N=C2/C[C@@H]3CC=C[C@@H]23)c([N+](=O)[O-])c1 35418448 UGJCDUHYPUFGBK-CCUQEWCSSA-N 322.346 1.606 30 40 DDEB N#Cc1ccc(CN2CCN(CCCCC(N)=O)CC2)cc1 58203139 CIPLLEUPJGOUCT-UHFFFAOYSA-N 300.406 1.331 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)C[C@H]3CCCO3)CC2)nc1 65541985 IPXPERVSJDDSKW-CQSZACIVSA-N 300.362 1.171 30 40 DDEB N#Cc1c(SCCN2CCCC2)sc2c(=O)[nH]c(O)nc12 19200280 KGTIIUMGVYZGBW-UHFFFAOYSA-N 322.415 1.750 30 40 DDEB C#CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)cc1 26951366 FXXHWEGOZLSHKL-UHFFFAOYSA-N 313.361 1.808 30 40 DDEB C/N=C(/NCCCc1nc(C)no1)NCc1ccc(F)cc1 84286674 DXWUUZPLVKPPQY-UHFFFAOYSA-N 305.357 1.815 30 40 DDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)N[C@H](C)CC 408709876 YRRZJHMPWIVNOF-LLVKDONJSA-N 303.362 1.456 30 40 DDEB COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C=C(C)O[C@@H]3O 1618623 KBYFQSOWBFNZAW-HNNXBMFYSA-N 304.254 1.389 30 40 DDEB biogenic C1CC[C@@H](C/N=C(/NCc2nc(C3CC3)no2)NC2CC2)OC1 195564378 SBELTAREWUCCGW-ZDUSSCGKSA-N 319.409 1.714 30 40 DDEB CN(C)c1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc1 15944746 FJNVTAFNQUCSGW-GZTJUZNOSA-N 318.402 1.846 30 40 DDEB N/C(C[n+]1ccccc1)=N\S(=O)(=O)c1ccc(Cl)cc1 19851756 YYKZFHVIRFZWOA-UHFFFAOYSA-N 310.786 1.374 30 40 DDEB C=CCN1CCO[C@H]2CCN(C(=O)c3ccc(C)nc3)CC[C@H]21 2055746403 XRXAONPSEXVCHW-SJORKVTESA-N 315.417 1.881 30 40 DDEB CCOC(=O)NC(=O)/C(=N/Nc1cccc(OC)c1)C(C)=O 100219644 IQLCTARDFAMVJU-SFQUDFHCSA-N 307.306 1.325 30 40 DDEB CCN(CC)C[C@@H](O)CNC1=CC(=O)c2ccccc2C1=O 101415462 MNHOCGZPHZVFFA-LBPRGKRZSA-N 302.374 1.242 30 40 DDEB CN(C)c1ccc(CNC(=O)COc2cccc(C#N)c2)cn1 52619501 SAALRDFABYJYKR-UHFFFAOYSA-N 310.357 1.714 30 40 DDEB N#Cc1ncn(Cc2cc(=O)n3c4c(sc3n2)CCCC4)n1 21914657 BGWKLJCEAJTGKV-UHFFFAOYSA-N 312.358 1.146 30 40 DDEB C[C@H](CC#N)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 53606780 MKJGWMFXZSAGEE-CYBMUJFWSA-N 310.405 1.632 30 40 DDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1 101312514 KSTPRUZYANBWIB-QWBYSSASSA-N 324.427 1.616 30 40 DDEB N#C[C@]12C(N)=N[C@]3(OCCS3)[C@@]1(C#N)[C@@H]2Cc1ccccc1 103028011 YIISYQKFFXJCTR-OEAJRASXSA-N 310.382 1.667 30 40 DDEB N#Cc1cn(CCCN2CCc3ccccc3C2)c(=O)nc1O 48325426 VUCZRSLYXGVPPC-UHFFFAOYSA-N 310.357 1.269 30 40 DDEB CCOC(=O)NCCC(=O)[C@@H](C#N)c1nc2ccccc2[nH]1 48813423 UBWXTYZNDWXAAF-SNVBAGLBSA-N 300.318 1.875 30 40 DDEB O=C1CCCC2=C1[C@@H](c1ccccn1)c1c([nH]c(=O)[nH]c1=O)N2 18199401 MFMLQVJXWUCRMQ-GFCCVEGCSA-N 310.313 1.023 30 40 DDEB CC(C)CN1CCO[C@H](COC(=O)c2cc(C#N)cn2C)C1 84544283 GFRVHBQXIURNEI-AWEZNQCLSA-N 305.378 1.410 30 40 DDEB C=CCNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(Cl)cc1 225949902 NELQLUJBHJHYPX-LBPRGKRZSA-N 316.810 1.623 30 40 DDEB CCCCCCCCCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C 97949462 OJHMOMJSADMFHE-UHFFFAOYSA-N 322.413 1.460 30 40 DDEB CCN=c1nc(N2CCN(Cc3ccc(C#N)cc3)CC2)cc[nH]1 1889122728 RLLPUNQLFHSZGS-UHFFFAOYSA-N 322.416 1.524 30 40 DDEB O=C(N[C@H](C(=O)NO)[C@H](NO)c1ccccc1)c1ccccc1 4522196 AFFHPTMDJNPBLI-KGLIPLIRSA-N 315.329 1.011 30 40 DDEB C/N=C1/S[C@@H](CC(=O)NCCc2ccccc2)C(=O)N1C 105789563 XEXUDGUZYYTKJO-VVLLMFOMSA-N 305.403 1.295 30 40 DDEB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1ccc(C#N)cc1 24689806 YGWPPTHHVAZOFY-AWEZNQCLSA-N 321.402 1.102 30 40 DDEB CC(=O)Nc1ccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1 28605398 CRUKFGFDBWHPKO-WHWKNOJMSA-N 313.309 1.873 30 40 DDEB C=CCNC(=O)[C@@H](C)Sc1nnnn1-c1cccc(C)c1 16766935 HRXWLJYUDHRYPN-LLVKDONJSA-N 303.391 1.754 30 40 DDEB C[C@H](NC(N)=O)C(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1 66397160 DZCNBDLZCZCDEJ-GWCFXTLKSA-N 302.378 1.722 30 40 DDEB O=C1NC(=S)N=C(O)/C1=N\Nc1cccc(C(F)(F)F)c1 5818914 PTXLSSQHJUJSKB-UHFFFAOYSA-N 316.264 1.845 30 40 DDEB SCCN1CN(n2cnnc2)c2nc3ccccc3n2C1 20637280 LEGOUVGROOWYAN-UHFFFAOYSA-N 301.379 1.058 30 40 DDEB C#CCN1CCN(S(=O)(=O)c2c(F)cccc2Cl)CC1 97147225 ZFPVYGYUMNSYPX-UHFFFAOYSA-N 316.785 1.419 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@@H]1[C@H]1CCC[C@H]1O 521398589 SANGSVGSBIMVTB-FVQBIDKESA-N 317.345 1.833 30 40 DDEB C=CCN1CCOC[C@@]2(C1)CN(Cc1cccnc1)CCO2 96049797 IHQLDOFPXVVKHF-QGZVFWFLSA-N 303.406 1.171 30 40 DDEB Cc1c(/N=C/c2no[n+]([O-])c2C)c(=O)n(-c2ccccc2)n1C 3111948 AJIYBWCAPTVMSP-CXUHLZMHSA-N 313.317 1.165 30 40 DDEB N#Cc1ccc(N2C[C@H]3CN(c4ncccc4C#N)C[C@H]3C2)cn1 2086968259 BIHPVUQEQLZPAL-GASCZTMLSA-N 316.368 1.793 30 40 DDEB N#Cc1ccccc1NC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100952366 URWYBSBZVOKTNR-GREKMHCPSA-N 321.336 1.304 30 40 DDEB CC(=O)N1CCN(CCC(=O)Nc2ccc(C#N)cc2)CC1 20261079 VBDRIPRUMHEAMI-UHFFFAOYSA-N 300.362 1.051 30 40 DDEB Cc1cc2cc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)ccc2[nH]1 31653497 CZCJVVPPNNNPGV-UHFFFAOYSA-N 309.329 1.489 30 40 DDEB CS[C@@H](C)C(=O)[C@@H](C#N)C(=O)Nc1ccc2c(c1)OCCO2 100819231 XIMFQXJTFWSOBF-GXSJLCMTSA-N 320.370 1.857 30 40 DDEB C#CCOc1ccccc1OC(=O)C1CCN(C(C)=O)CC1 78655612 BAFQXTRWJKCMAL-UHFFFAOYSA-N 301.342 1.863 30 40 DDEB Cc1cccc(C(=O)[C@@H](C#N)C(=O)NC[C@H]2CCCO2)c1C 103502316 JHEUDYLHWXMPRO-UKRRQHHQSA-N 300.358 1.921 30 40 DDEB CN1CCN(C(C)(C)CNc2ccc([N+](=O)[O-])cc2C#N)CC1 24203139 NMMBXCQCFGXSQY-UHFFFAOYSA-N 317.393 1.904 30 40 DDEB C/N=C1\S/C(=C/c2cc3c(cc2OC)OCO3)C(=O)N1C 4472317 OKTXLKFDFRIYMU-NVLYXGKMSA-N 306.343 1.956 30 40 DDEB Cc1cc(N/N=C/c2ccccc2O)nc(N2CCOCC2)n1 4812753 BAMUUQRCURHGEE-GZTJUZNOSA-N 313.361 1.773 30 40 DDEB C#CCOc1ccc(F)cc1NC(=O)N[C@@H](C)Cn1cncn1 76081699 YHAPLMOLBHWNRW-NSHDSACASA-N 317.324 1.639 30 40 DDEB COCc1nn2c(N)c(C#N)nnc2c1-c1ccccc1OC 20636160 WEVBQJBMADLNIR-UHFFFAOYSA-N 310.317 1.400 30 40 DDEB COC1CCN(CCNC(=O)NCc2cccc(C#N)c2)CC1 89409622 VZMVIJPVABYLJA-UHFFFAOYSA-N 316.405 1.468 30 40 DDEB N#Cc1ccc(CN2CCN(c3nccnc3C#N)CC2=O)cc1 78399881 JBHFTFPXMVQACN-UHFFFAOYSA-N 318.340 1.069 30 40 DDEB C/C(Cl)=C\CN1C(=O)/C(=N\NC(N)=S)c2ccccc21 4832581 SXUNVNKOZIRDDB-JCBYOESDSA-N 308.794 1.713 30 40 DDEB N#Cc1cc2cc3c(cc2nc1SCC(N)=O)OCCO3 4857692 BSHKAUOCLNVRNE-UHFFFAOYSA-N 301.327 1.455 30 40 DDEB C[C@](C#N)(NC(=O)COc1cccc(S(C)(=O)=O)c1)C1CC1 42178852 QQXYVEXAAXEKKO-OAHLLOKOSA-N 322.386 1.277 30 40 DDEB C#CCN1C(=O)S/C(=C\c2ccc(OCC(N)=O)cc2)C1=O 1146136 PGEMEARGKBGCAX-WQLSENKSSA-N 316.338 1.220 30 40 DDEB O=S(=O)(N/N=C\c1cccc(O)c1O)c1ccc(F)cc1 17032078 SAKZBOLPJYCBMS-NVNXTCNLSA-N 310.306 1.549 30 40 DDEB CC(C)[C@H](CNCc1ccc(C#N)cc1)N1CCN(C)CC1 48711062 GDAJTTFFXKKVCU-SFHVURJKSA-N 300.450 1.920 30 40 DDEB COC(=O)[C@@H](CC[S+](C)C)N1C(=O)c2ccccc2C1=O 4114133 AGDUIOYZZFWGMW-GFCCVEGCSA-N 308.379 1.092 30 40 DDEB N#Cc1ccccc1/C=C/C(=O)N1CCC[C@H](N2CCNC2=O)C1 64373194 JJNQRVYASRACOZ-WAVCKPEOSA-N 324.384 1.588 30 40 DDEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 6430354 GYJMCDMWVCLDPA-LLVKDONJSA-N 302.330 1.113 30 40 DDEB Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C#N)c2)n1 4864480 GRULDRUANYZOLW-UHFFFAOYSA-N 300.343 1.681 30 40 DDEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)O1 19309278 KSCGIEFVSSOWMY-TXTHVTMNSA-N 300.266 1.644 30 40 DDEB N#Cc1cccc(OCCNC[C@H]2CCCN2c2cccnn2)c1 75128954 CDGSZBYQMNEBER-MRXNPFEDSA-N 323.400 1.986 30 40 DDEB N#C[C@]12C=C[C@@H]1[C@H]1C=C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n21 45070680 NSULHBDHVWVZNM-VWPFQQQWSA-N 304.309 1.162 30 40 DDEB Cc1cnc(C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cn1 225487728 UAZUHPBDRVXQDQ-LBPRGKRZSA-N 324.344 1.130 30 40 DDEB CN1CCC(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 200998196 UUPDXVPALBXDQH-UHFFFAOYSA-N 318.226 1.854 30 40 DDEB Cc1ccc([C@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 4180912 BRCBDFVVQDFCLW-OWCLPIDISA-O 306.345 1.404 30 40 DDEB CC(C)C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)C 32929484 QLYZWSJRKMYYRB-AWEZNQCLSA-N 323.418 1.339 30 40 DDEB Cc1c(N2CCN(c3ncccn3)CC2)cc(C#N)cc1[N+](=O)[O-] 42109476 IZSJFYGXUHRSSY-UHFFFAOYSA-N 324.344 1.892 30 40 DDEB COCCN([C@@H](C)C1CC1)S(=O)(=O)c1ccc(C#N)cc1 42267237 AEUGKFPCFMRECR-LBPRGKRZSA-N 308.403 1.994 30 40 DDEB N#Cc1cc([N+](=O)[O-])cn(CCCOCC(F)(F)F)c1=O 71916320 DKQONWMUFDKPNZ-UHFFFAOYSA-N 305.212 1.597 30 40 DDEB CC(=O)c1ccc(N/N=C(\C(=O)N2CCCC2)C(N)=S)cc1 4477726 SNWIOFAGZDVWLG-AQTBWJFISA-N 318.402 1.566 30 40 DDEB C[C@H](C#N)CNS(=O)(=O)c1cnn(-c2ccccc2F)c1 96451071 KCVLXCVJMMWISE-SNVBAGLBSA-N 308.338 1.449 30 40 DDEB Cc1cccc(-c2nnc(Cn3c(N)nc(C#N)c3C#N)o2)c1 95990815 GVYQYGNWTDXOKS-UHFFFAOYSA-N 305.301 1.615 30 40 DDEB CCCN/C(N)=N/CCNC(=O)c1ccc(C(F)(F)F)cc1 75127876 NDDUTYXPQPKOIA-UHFFFAOYSA-N 316.327 1.750 30 40 DDEB C=CCOC[C@@H]1CN(C(=O)C[C@@H]2C=CCC2)Cc2nnn(C)c21 96198556 HZBCIFHFOKYPJH-KGLIPLIRSA-N 316.405 1.800 30 40 DDEB C#CCN(CCCNS(C)(=O)=O)[C@H]1CCc2ccccc21 58265275 IOZRKYLHBWCLAW-INIZCTEOSA-N 306.431 1.548 30 40 DDEB CCN1CCC[C@H]1CNS(=O)(=O)c1ccc(C#N)cc1F 162186071 RHRIVSUCYWUJAA-LBPRGKRZSA-N 311.382 1.460 30 40 DDEB C=CCNC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2 27636864 OOGDPLYZZPANLB-UHFFFAOYSA-N 322.430 1.536 30 40 DDEB CC(C)NC(=O)[C@@H](C)N1CCN(Cc2cccc(C#N)c2)CC1 2087044002 PGNODLRRNWRSGS-OAHLLOKOSA-N 314.433 1.589 30 40 DDEB CC(C)CN(CC(N)=O)CC(=O)NC1(C#N)CCCCCC1 46061405 OLDDOFLRFHYBMW-UHFFFAOYSA-N 308.426 1.162 30 40 DDEB C=CCc1ccccc1OC[C@@H](O)CN1CCN(CC)CC1 22461752 DIJXJKVMOJRROR-KRWDZBQOSA-N 304.434 1.792 30 40 DDEB CSCC[C@@H]1NC(=O)N(Cc2ccc(C#N)cc2F)C1=O 11291419 ZNMHZWYSWAKYAK-LBPRGKRZSA-N 307.350 1.871 30 40 DDEB N#Cc1ccc(OCCN2C(=O)N[C@@]3(CCSC3)C2=O)cc1 3428933 ZZDBJWXUIXOURS-OAHLLOKOSA-N 317.370 1.365 30 40 DDEB Cc1oc(CO)cc1C(=O)OCC(=O)Nc1ccccc1C#N 9454459 NECHTPHRHYEJHH-UHFFFAOYSA-N 314.297 1.748 30 40 DDEB C[C@H]1CN(C[C@H](C#N)CCC#N)CCN1c1ccc2nncn2n1 71876898 WRTQLROEMNIEEM-KBPBESRZSA-N 324.392 1.078 30 40 DDEB COC(=O)c1ccc(NCC(=O)N(CCC#N)CCC#N)cc1 96969283 IKLXGZRLYBBVPH-UHFFFAOYSA-N 314.345 1.541 30 40 DDEB N#Cc1c[nH]c(C(=O)N2CCC[C@@H]2C(=O)NCc2ccco2)c1 72312164 VNGNJUASVGDPEJ-CQSZACIVSA-N 312.329 1.400 30 40 DDEB CS(=O)(=O)/N=C(\O)c1ccc(Cl)c(S(C)(=O)=O)c1 95351148 INQFOXDAHYIXFX-UHFFFAOYSA-N 311.768 1.008 30 40 DDEB CC[C@@H](C#N)S(=O)(=O)N(CCN(C)C)C1CCCCC1 95439787 VWSRCLHKBSPHQD-AWEZNQCLSA-N 301.456 1.815 30 40 DDEB CCOC(=O)c1cncn(Cc2cc(F)ccc2C#N)c1=O 95990931 NPAPPZCEACBOCH-UHFFFAOYSA-N 301.277 1.479 30 40 DDEB O=C1CN=C(N/N=C/c2ccc(-c3ccc(F)cc3F)o2)N1 408975137 IDHHJBLNLCHWKB-NGYBGAFCSA-N 304.256 1.634 30 40 DDEB COCc1cc(C)n(Cc2ccc(C(=O)OC)o2)c(=O)c1C#N 408602073 AEBZHQVFAOTIFV-UHFFFAOYSA-N 316.313 1.603 30 40 DDEB COc1cncc(N2CCN(c3ccc(F)cc3C#N)CC2)n1 78264691 QMHPVQYJLDYTIN-UHFFFAOYSA-N 313.336 1.823 30 40 DDEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1 226156981 OAMIMFSANFVIFG-NSNKKBEPSA-N 317.348 1.945 30 40 DDEB CC[C@H](/C(=N/O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)CC 96524598 JCHQKPIIXCKJAZ-GXZRWPEMSA-N 300.336 1.986 30 40 DDEB Cc1cc(=O)[nH]c(NN[C@@H](C#N)c2cccc([N+](=O)[O-])c2)n1 16958266 CGYXMHLQQIDFEK-NSHDSACASA-N 300.278 1.168 30 40 DDEB CN(C)CCC(=O)C(=Cc1ccc(O)cc1)C(=O)CCN(C)C 1579204 MZIXAUGYHJEFFF-UHFFFAOYSA-N 318.417 1.817 30 40 DDEB Cc1noc(CN2CCN(c3oc(C4CC4)nc3C#N)CC2)n1 96689440 BHVDYPPRMLZREM-UHFFFAOYSA-N 314.349 1.437 30 40 DDEB C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 4558709 QUXUYYNPANUCPL-AWEZNQCLSA-N 322.430 1.698 30 40 DDEB C=CCN(Cc1ccc(OC)cc1)CN1C(=O)C(=O)N(C)C1=O 54570632 KSSBGGUBDXETOR-UHFFFAOYSA-N 317.345 1.061 30 40 DDEB CC(=O)N1N=C(N)/C(=N\Nc2cc(Cl)ccc2Cl)C1=O 5830594 WOLXIOMGCRFYJP-CXUHLZMHSA-N 314.132 1.422 30 40 DDEB Cc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1C 20181026 JPPLVHHHJNQVRH-UHFFFAOYSA-N 307.419 1.523 30 40 DDEB O=c1nc(N/N=C/c2ccc(O)cc2)[nH]nc1Cc1ccccc1 9058858 ZMGLNJYTAUZVGD-WOJGMQOQSA-N 321.340 1.907 30 40 DDEB C[C@@H](C#N)CNC(=O)[C@@H](c1cccc(F)c1)N1CCOCC1 96426477 HPYKZKCMRTVLMW-SWLSCSKDSA-N 305.353 1.475 30 40 DDEB C#CCN1CCN(C(=O)c2cccc(C(=O)NCCC)c2)CC1 96420829 ONBCZXGBPAVMJS-UHFFFAOYSA-N 313.401 1.217 30 40 DDEB C=C(C)CSCCC(=O)N1CCN(c2ncccn2)CC1 78991025 ZZGLIMDYVIKIQP-UHFFFAOYSA-N 306.435 1.825 30 40 DDEB CN(C)[C@H]1CCCN(C(=O)NCCOc2ccc(C#N)cc2)C1 74736871 XNKQCUBEXCQLFG-HNNXBMFYSA-N 316.405 1.673 30 40 DDEB C=CCOC[C@H]1CC[C@H]2[C@H](CCN2C(=O)c2cc(C)on2)O1 96064772 HFOBVJSQYGTABI-SNPRPXQTSA-N 306.362 1.948 30 40 DDEB C[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C[C@@H]1O 97054365 APYKRQINBKVIAB-SKDRFNHKSA-N 314.794 1.603 30 40 DDEB C=CC[N+](C)(C)CCNC(=O)c1c(O)[nH]c2ccccc2c1=O 5800302 SFOKIPNMVHDZPU-UHFFFAOYSA-O 316.381 1.226 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3F)[C@]12C#N 100198911 OUIFFTFHCOJGQE-BNOWGMLFSA-N 300.293 1.260 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)[C@H]1CCCO1 40509074 PSYMFRVHJQFMMS-SWLSCSKDSA-N 317.389 1.480 30 40 DDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(F)cc1 1891068 LBXIRZVEMSQJBM-CYBMUJFWSA-N 315.308 1.830 30 40 DDEB C[C@H]1[C@@H]2C[C@H]([C@H](S(=O)(=O)N3CCOCC3)/C2=N\O)C1(C)C 102922908 JTMDMGQYQGJKGV-NOBVTYGUSA-N 316.423 1.159 30 40 DDEB O=C1NC(=O)C(=NNc2cc(Cl)ccc2Cl)C(=O)N1 4179704 DXHHYRGHSYZRPX-UHFFFAOYSA-N 301.089 1.127 30 40 DDEB C=CCCO[C@H](C)C(=O)N1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 78900734 XMBPQZAPJOKWDJ-NEPJUHHUSA-N 320.393 1.196 30 40 DDEB COC[C@@H](C)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 79051454 FJJBJAXLCYYRGO-MRVPVSSYSA-N 322.308 1.890 30 40 DDEB CCn1cc(C#N)c(=O)n(CCCc2cccc(F)c2)c1=O 95994650 NRMXZMPJAOFMEK-UHFFFAOYSA-N 301.321 1.673 30 40 DDEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O 409137702 YIJWJGLXUXXWJS-YRNVUSSQSA-N 318.329 1.791 30 40 DDEB C[C@H]1[C@H](C)S(=O)(=O)CCN1C(=O)NCC#Cc1ccccc1 77341826 NIHHUVXFMXHMQA-KBPBESRZSA-N 320.414 1.255 30 40 DDEB CCOc1cc(C#N)cc(N)c1OCC(=O)N1CCCCC1 223703784 DHQJIPFXIGVFDW-UHFFFAOYSA-N 303.362 1.930 30 40 DDEB N#Cc1cccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1 47647527 CKQSKYJWLUOQHB-HNNXBMFYSA-N 313.357 1.022 30 40 DDEB CN(C)[C@@H](C/N=C(/N)NCCc1ccccn1)c1ccco1 69617338 JDRIRPXYCPHXMK-AWEZNQCLSA-N 301.394 1.424 30 40 DDEB N#Cc1cccc(CN2CCC[C@@H](NS(=O)(=O)C3CC3)C2)c1 1889124967 NWKXLFDPFNEZJR-OAHLLOKOSA-N 319.430 1.604 30 40 DDEB O=C(O)C[C@@H]1SC(/N=C/c2ccc(Cl)cc2)=NNC1=O 31935 RDVQFSSCCOYZOC-RGEMTFFCSA-N 311.750 1.736 30 40 DDEB C=CCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C 191458 WPPDGGCJCGKTDE-UHFFFAOYSA-N 308.407 1.748 30 40 DDEB Cc1c(C(=O)O[C@H]2CCN(c3ccc(C#N)cc3)C2=O)cnn1C 21615996 BZJUWFYHPQXJFA-HNNXBMFYSA-N 324.340 1.563 30 40 DDEB COC(=O)C[C@H]1CCCCN1CC(=O)N[C@@](C)(C#N)C1CC1 53616060 JQPJMUAMXIJTFP-CJNGLKHVSA-N 307.394 1.212 30 40 DDEB Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1-c1nccs1 14143718 YQVFLPNSNIKDDQ-UHFFFAOYSA-N 312.358 1.897 30 40 DDEB CCN1C(=O)/C(=N\N=C2/NC(=O)CS2)c2cc(C)ccc21 18204196 OSNIXGOJJQKZEL-VBKFSLOCSA-N 302.359 1.285 30 40 DDEB Cc1cc[n+]2cc(-c3ccc(/C=N\N=C(N)N)cc3)n(C)c2c1 31960830 QZVUVCKNAPAQIZ-JMIUGGIZSA-N 307.381 1.347 30 40 DDEB Cc1ccc(C)n1CC(=O)OCC(=O)N[C@](C)(C#N)C1CC1 61754041 LDSWLQFZIVCFEE-MRXNPFEDSA-N 303.362 1.457 30 40 DDEB C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1ccc(OC)cc1 72242109 ZKDYBJUKQRJDRY-HOCLYGCPSA-N 302.374 1.907 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)c1ccn(-c2ccccc2Cl)n1 103732473 DCISZIZJEVKFNB-SECBINFHSA-N 302.721 1.594 30 40 DDEB C#CCN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 50507741 UJJQKDCOWADRHN-UHFFFAOYSA-N 304.390 1.463 30 40 DDEB N#C[C@H](C(=O)C[C@H]1CCCO1)C(=O)NCCc1ccccc1 103504335 OICOILGEOPUZKK-HUUCEWRRSA-N 300.358 1.623 30 40 DDEB CCCN(CC(=O)OCC)S(=O)(=O)c1ccccc1C#N 38021446 OAWBQHJVDMZQPR-UHFFFAOYSA-N 310.375 1.522 30 40 DDEB CC(C)[C@H](NC(=O)Cc1ccccc1)/C(O)=N/S(C)(=O)=O 48479344 GHDXZNGWRXTGAZ-ZDUSSCGKSA-N 312.391 1.286 30 40 DDEB Cc1cnc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)cn1 3534153 FSZIVQGSRFXUOS-LLVKDONJSA-N 310.313 1.841 30 40 DDEB COc1ccc2nc(N/N=C3\C(=O)NC(=O)N=C3O)sc2c1 6093163 QMXUMVADIVIZSS-UHFFFAOYSA-N 319.302 1.279 30 40 DDEB CN(CC(=O)N(CCC#N)Cc1ccco1)c1ccc(C#N)cn1 69598731 FQMPSOOXUNOMMS-UHFFFAOYSA-N 323.356 1.925 30 40 DDEB N#Cc1cc(C#N)c(SCC(=O)NCc2ccccn2)nc1N 69812181 GKHFTBMYKZPZQI-UHFFFAOYSA-N 324.369 1.211 30 40 DDEB N#Cc1ccc(C(F)(F)F)nc1N[C@H]1CCCN(C(N)=O)C1 96011321 OIWMWUOUIIXNBQ-VIFPVBQESA-N 313.283 1.927 30 40 DDEB C#Cc1cccc(N(C(=O)CN(C)S(C)(=O)=O)C(C)C)c1 77293539 VIGUNRDGOMWQGS-UHFFFAOYSA-N 308.403 1.301 30 40 DDEB N#C[C@@H](NC(=O)CNC(=O)c1ccccc1)c1ccccc1F 96409502 IVOSRTMUHRREKI-OAHLLOKOSA-N 311.316 1.937 30 40 DDEB N#Cc1ccc(C(=O)NCCOc2ccc(Cl)cn2)nc1 89794190 QQVJGROUWLNWOB-UHFFFAOYSA-N 302.721 1.810 30 40 DDEB Cc1cc(C)n(/N=C\c2cc([N+](=O)[O-])ccc2O)c(=O)c1C#N 36024669 DPGFSXLWCNPJMP-IUXPMGMMSA-N 312.285 1.833 30 40 DDEB N#Cc1cccnc1N(CC(=O)N1CCCC1)C[C@H]1CCCO1 96483191 LQRRNIDNGRRMJF-OAHLLOKOSA-N 314.389 1.561 30 40 DDEB N#Cc1cccnc1OC1CCN(C(=O)Cn2cccn2)CC1 96119298 PCOUCSPEOHFFQD-UHFFFAOYSA-N 311.345 1.220 30 40 DDEB CCO[C@H]1C[C@H](O)C12CCN(C(=O)C#Cc1ccccc1)CC2 96446820 FPTISEUQPOOIDS-IRXDYDNUSA-N 313.397 1.817 30 40 DDEB CCOC(=O)C1=C(NC23CC4CC(CC(C4)C2)C3)OCC1=O 5809235 ASXZYORNSASMOA-UHFFFAOYSA-N 305.374 1.919 30 40 DDEB Cc1cc(=O)[nH]c(N/N=C/c2ccc(N3CCOCC3)cc2)n1 12555283 OXVSPBNYFHEIGE-GZTJUZNOSA-N 313.361 1.361 30 40 DDEB COC(=O)CC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 202755559 QVIAYYLAYQVTPW-UHFFFAOYSA-N 305.139 1.127 30 40 DDEB Cn1cc(CN2CCC[C@H](COc3cc(C#N)ccn3)C2)cn1 1776009223 XSUVXLWONQOWKV-HNNXBMFYSA-N 311.389 1.978 30 40 DDEB C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OC 8394321 FKMUGKVWBNAQIW-MRXNPFEDSA-N 300.314 1.325 30 40 DDEB COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)c(OC)c1 6855311 ABBNPNJRKHDXAP-AWEZNQCLSA-N 316.313 1.512 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc2ccccn12 2618246 MZRJLRDSPQGTMQ-CQSZACIVSA-N 303.391 1.876 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(F)c1 69416485 XBQJIJSDTXRVBB-HNNXBMFYSA-N 303.337 1.525 30 40 DDEB C[C@@H]1CCC[C@@H](NC(=O)NCCCc2n[nH]c(N)c2C#N)C1 65611304 OUMPAYIOOTYZBW-GHMZBOCLSA-N 304.398 1.674 30 40 DDEB N#Cc1cccnc1N1CC[C@H](Nc2ccc3nccn3n2)C1 548021011 DGRKVIWPQDQUIL-ZDUSSCGKSA-N 305.345 1.687 30 40 DDEB CC(=O)/C(=N/N[C@H]1CC=C(Cl)C=C1Cl)N1CCOCC1 96191878 HAFBULOKYUPVSF-PAXVZKIFSA-N 318.204 1.828 30 40 DDEB N#CCCN(CCC#N)C(=O)CCn1cnc2ccccc2c1=O 58328647 LKVNMZAKJYGWCZ-UHFFFAOYSA-N 323.356 1.443 30 40 DDEB C[C@@H]1CCC[C@@]1(C#N)NC(=O)CNC(=O)c1cc(F)cc(F)c1 97095730 AGGSMCXMDHKOQW-HWPZZCPQSA-N 321.327 1.893 30 40 DDEB C#CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Cl 5006492 SDBXYTMNLBAMIS-UHFFFAOYSA-N 304.689 1.101 30 40 DDEB Cc1nc(C2CC2)cc(N2CCN(c3nccc(C#N)n3)CC2)n1 1888842924 HEZQDLGOYOYAGM-UHFFFAOYSA-N 321.388 1.651 30 40 DDEB CN(C)c1cc(NC2CCN(c3cc(C#N)ccn3)CC2)ncn1 1888849449 RURDKZONUCGMTI-UHFFFAOYSA-N 323.404 1.890 30 40 DDEB C=CCc1ccc(OCC(=O)N2CCC[C@H](O)C2)c(OC)c1 32721968 NVOWYPOBUFONSP-AWEZNQCLSA-N 305.374 1.786 30 40 DDEB CC(C)(C)OC(=O)NC[C@H]1CCCCN1CC(=O)NCCC#N 58368125 SKFZAAMELZBYBT-CYBMUJFWSA-N 324.425 1.395 30 40 DDEB Cc1nc2n(n1)C[C@@H](NCc1cn3ccccc3c1C#N)CC2 69966807 YBGMOQDXBRSHIB-AWEZNQCLSA-N 306.373 1.816 30 40 DDEB C#CCNC(=O)N[C@H]1CCN(c2ccccc2OC(F)F)C1 96408728 PWHNBXHAMSUMFU-NSHDSACASA-N 309.316 1.799 30 40 DDEB C[C@H](Oc1ccc(F)c(F)c1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 71904767 ZNXVCMZMUGTAEC-ZETCQYMHSA-N 317.255 1.837 30 40 DDEB C=CCSC(=O)[C@H]1C(=O)NC(=O)[C@@H](C#N)C12CCCCC2 4619410 SEJGOFFHGXWZTN-GHMZBOCLSA-N 306.387 1.795 30 40 DDEB Cc1ccc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)nn1 225425640 VKDSOZVEPRAYNP-HNNXBMFYSA-N 308.341 1.950 30 40 DDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)Cc2cccs2)C1 225799576 RVCSDTJPZYUKLL-LLVKDONJSA-N 314.370 1.632 30 40 DDEB CCN1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1 44937166 IEXNIUKWNHBEPV-UHFFFAOYSA-N 313.810 1.538 30 40 DDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 95915237 VSWNJJOOHCPGKU-GHMKZFAXSA-N 324.427 1.698 30 40 DDEB CCCN(CC(=O)O)S(=O)(=O)Cc1cc(C#N)ccc1F 362248413 CQAGAKCGJRIEFU-UHFFFAOYSA-N 314.338 1.324 30 40 DDEB C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)COc1ccccc1C#N 53358007 VGLRTXLHDKPDTM-WCQYABFASA-N 301.346 1.049 30 40 DDEB N#Cc1ncn(CC(=O)N[C@H](c2ccccc2)c2nccs2)n1 65547591 MCEAVBASBHXFBF-CQSZACIVSA-N 324.369 1.512 30 40 DDEB C#CCOc1ccc(CN2CC[C@H](S(=O)(=O)NCC)C2)cc1 97051672 MKXABMZALUWVRP-INIZCTEOSA-N 322.430 1.212 30 40 DDEB C=CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)Cc1ccc(F)cn1 1565544541 KNPXZJZICOMDEW-KBPBESRZSA-N 303.337 1.151 30 40 DDEB C#CCNC(=O)CNC(=O)[C@@H](Oc1ccccc1)c1ccccc1 50664417 DEQYOCLOVQSCMT-SFHVURJKSA-N 322.364 1.672 30 40 DDEB C#CCNC(=O)c1ccccc1NCC(=O)N1CCC[C@@H](C)C1 40554259 JOGKYDTZHPCIBP-CQSZACIVSA-N 313.401 1.720 30 40 DDEB COc1ccc(S(=O)(=O)/N=C(\O)c2cnn(C)c2C)cc1C 58280354 USHMDLURNHELAW-UHFFFAOYSA-N 323.374 1.739 30 40 DDEB Cc1ccc(NC(=O)Cn2c(N)nc(C#N)c2C#N)c(Cl)c1 12734211 DGMAUAJCKKUVRS-UHFFFAOYSA-N 314.736 1.809 30 40 DDEB CC1(C)CC(=O)C(C2(O)C(=O)c3ccccc3C2=O)=C(O)C1 18142271 AAFVPAPFMRJEIN-UHFFFAOYSA-N 300.310 1.998 30 40 DDEB Cc1nnc(N(C)C[C@H]2CCCN2c2cccnn2)c(C#N)c1C 69950513 OMJYTEBPBYKKDH-CQSZACIVSA-N 323.404 1.860 30 40 DDEB N#Cc1ccc(COC(=O)c2cccc(-n3cnnn3)c2)cc1 9744572 AYJFVUUPOQGAFY-UHFFFAOYSA-N 305.297 1.891 30 40 DDEB N#CCc1cccc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)c1 75606321 WHCSRHZZPCSSIM-IAGOWNOFSA-N 313.401 1.424 30 40 DDEB C#CCN(C(=O)c1ccc(N)c([N+](=O)[O-])c1)c1nccs1 78972498 HPDUCECRXROFPU-UHFFFAOYSA-N 302.315 1.914 30 40 DDEB CC1=C(C(=O)OCCC#N)CC(C(=O)OCCC#N)=C(C)N1 33700721 HGHFSOCXXPAIGS-UHFFFAOYSA-N 303.318 1.441 30 40 DDEB CCc1nn(C)c(CC)c1S(=O)(=O)Nc1ccc(C#N)cn1 96487619 HHJCZTSFWDVZKP-UHFFFAOYSA-N 319.390 1.612 30 40 DDEB C=CCO[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1 71186212 LMIBBJXWJXMPBZ-NSHDSACASA-N 324.402 1.657 30 40 DDEB CC/N=C(\NC[C@@H]1CN(C)CCN1C)N[C@H]1CCC[C@@H](CC)C1 88858678 DWNSBXPCIHNCLX-IXDOHACOSA-N 323.529 1.756 30 40 DDEB COC(=O)COc1cc(Br)c(/C=N/O)cc1OC 6229629 BVLHZDZLYCOPEA-WLRTZDKTSA-N 318.123 1.818 30 40 DDEB Cc1cc(N(C)C)nc(N2CCN(c3ccc(C#N)cn3)CC2)n1 1888843754 DHTKEBZXPPHYLM-UHFFFAOYSA-N 323.404 1.444 30 40 DDEB C#CCNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)NC1CCCCC1 100752697 GOBIOJJBCPFDPC-QEJZJMRPSA-N 303.406 1.631 30 40 DDEB C[C@@H](N)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F 103711480 ZRKPJHQGJFVBDR-GSVOUGTGSA-N 302.165 1.621 30 40 DDEB CNC(=O)Cn1cc(C#N)c(=O)c2cc(Br)ccc21 69652826 GOAFHYTZVPCSAF-UHFFFAOYSA-N 320.146 1.382 30 40 DDEB Cc1cn2c(n1)CC[C@@H](NC(=O)[C@H](C)Oc1ccccc1C#N)C2 65474253 ZWWIUWCQPJGQKU-DZGCQCFKSA-N 324.384 1.962 30 40 DDEB C[C@H]1CCCC[C@H]1NC(=O)CSc1ncc(C#N)c(N)n1 7046061 IPYFOFWJTGYPDX-GXSJLCMTSA-N 305.407 1.717 30 40 DDEB N#C[C@@H](c1ccccc1)[C@@H]1CCCN1CC(=O)N1CCNC1=O 72898000 OAGZJCMEGGCPRB-GJZGRUSLSA-N 312.373 1.310 30 40 DDEB NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1 408995905 FPPTWJNYRGEKON-OQLLNIDSSA-N 307.379 1.752 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1 218066843 IJYLUDTWXRDCBD-YDHLFZDLSA-N 323.370 1.279 30 40 DDEB N#CCOc1ccccc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101021677 HGIGDPGBUWXVOJ-HFIMFFCGSA-N 321.336 1.730 30 40 DDEB CC1(C)Cc2nc(NCCN3CCOCC3)c(C#N)cc2CO1 20841586 VYIOKQMROPCYDK-UHFFFAOYSA-N 316.405 1.549 30 40 DDEB C#CCNC(=O)c1ccc(F)cc1I 32488739 GTWWEHBHXOOPJT-UHFFFAOYSA-N 303.074 1.793 30 40 DDEB COc1ccc(-c2nnc(SCC#CCO)o2)cc1OC 2438235 DWANYJXONMZOGV-UHFFFAOYSA-N 306.343 1.842 30 40 DDEB COC(=O)N(C)C/C(O)=N/S(=O)(=O)c1ccc(C)cc1 48422843 KZBACKIPMAGSTM-UHFFFAOYSA-N 300.336 1.338 30 40 DDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cccc(F)c1 4786631 WRHHBSDVLFXQHD-CYBMUJFWSA-N 315.308 1.830 30 40 DDEB CC(C)(C)OC(=O)/N=C(\NCCCO)NC(=O)OC(C)(C)C 19045088 IISOFCFTBQYREO-UHFFFAOYSA-N 317.386 1.774 30 40 DDEB in-vitro N#CCCN(C(=O)[C@H]1C[C@H]1[N+](=O)[O-])c1ccc2c(c1)OCCO2 71900179 QWYVANHJFWXDHV-NWDGAFQWSA-N 317.301 1.370 30 40 DDEB CC[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H]1N1CCOCC1 84735668 HKXZSQJNXJNCQH-GJZGRUSLSA-N 305.422 1.640 30 40 DDEB C=CCNC(=O)c1ccc(N[C@@H]2CC(=O)N(C(C)(C)C)C2)nc1 89643065 GHOSGIFHUUUYJJ-CYBMUJFWSA-N 316.405 1.809 30 40 DDEB CS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(Br)cc1 225642481 LISVXFLUUCMKNR-GMTAPVOTSA-N 303.177 1.775 30 40 DDEB N#Cc1cnn(C(=O)c2cc(F)ccc2Br)c1N 69383159 ZICLCMYCGNJFDD-UHFFFAOYSA-N 309.098 1.927 30 40 DDEB C=CCn1c(N)nnc1SC[C@@H]1CC(C(=O)OC)=C(C)O1 95462930 ABIFKSWGZCNYGG-VIFPVBQESA-N 310.379 1.374 30 40 DDEB N#Cc1cnc(N2CCO[C@H](C(=O)NC3CC3)C2)c(Cl)c1 1889070502 PGPPPEFXWUKXAC-LBPRGKRZSA-N 306.753 1.090 30 40 DDEB N#Cc1ccc(S(=O)(=O)NCCN2CCCCCC2=O)cc1 32443864 HOWVVEKCKJZFLB-UHFFFAOYSA-N 321.402 1.239 30 40 DDEB CCOC(=O)c1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1 4264127 CIGHWOZPHIHJBQ-UHFFFAOYSA-N 315.305 1.942 30 40 DDEB Cc1nn(-c2ccccc2)c(O)c1/C=N/[C@@H]1CCS(=O)(=O)C1 101331036 OOXZCRKZPWJGQW-GFQQVXNGSA-N 319.386 1.492 30 40 DDEB COC(=O)C(C)(C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 58174168 SAYZJCSOABBDKG-UHFFFAOYSA-N 316.766 1.442 30 40 DDEB C=CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)N(C)C 4295275 MKYMWQPQTPTYKF-UHFFFAOYSA-N 314.407 1.498 30 40 DDEB CC(C)[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 14270530 PMPDLVAZWFZZAK-CQSZACIVSA-N 312.373 1.765 30 40 DDEB C#CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 72299917 MADHWMKHXYHHKP-NSHDSACASA-N 313.400 1.325 30 40 DDEB C=CCN(Cc1ccc(Cl)nc1)[C@@H]1CCS(=O)(=O)C1 72629679 OUMAEDSVWRXMQR-GFCCVEGCSA-N 300.811 1.910 30 40 DDEB O=C(C#Cc1ccccc1)N[C@@H]1CCN(C(=O)C2CCCC2)C1 95417477 RPPNULATHOIFCU-QGZVFWFLSA-N 310.397 1.945 30 40 DDEB CCOCCC/N=C(/NC[C@H]1CCCO1)N[C@@H](C)COC 73579206 XODFHSVWJICIFC-UONOGXRCSA-N 301.431 1.162 30 40 DDEB Cc1ccc(Br)cc1S(=O)(=O)N(C)CC#N 95939321 YLKSFKIGSBJTJV-UHFFFAOYSA-N 303.181 1.902 30 40 DDEB N#Cc1ccc(CN2CCC[C@@H](NS(=O)(=O)C3CC3)C2)cc1 1889124953 FFYFARKBXPQLRQ-OAHLLOKOSA-N 319.430 1.604 30 40 DDEB N#Cc1ccnc(OCC2CCN([C@@H]3CCCNC3=O)CC2)c1 1849458799 RRWLEZQHOIBFBB-OAHLLOKOSA-N 314.389 1.323 30 40 DDEB COC(=O)CCN1CCN(c2oc(C3CC3)nc2C#N)CC1 29228339 QBKKJDCQAZCGSP-UHFFFAOYSA-N 304.350 1.109 30 40 DDEB BrC12CC3C[C@H](C1)C(=NNc1nnn[nH]1)[C@H](C3)C2 100387269 ILJKSMXXLBSGCP-YFHNAJJPSA-N 311.187 1.941 30 40 DDEB C[C@H]1[C@@]2(O)C[C@@H](c3ccccc3)C(C#N)(C#N)[C@]1(C#N)C(=O)N2 102717076 CDQRUXMHJJPZRU-DTJGQCLQSA-N 306.325 1.172 30 40 DDEB Oc1ccccc1/C=N/c1nnnn1/N=C/c1ccccc1O 17857604 KPMFUDYDUAHONY-CZCYGEDCSA-N 308.301 1.717 30 40 DDEB N#Cc1cn(-c2ccc(Oc3cnccn3)cc2)c(=O)nc1O 48279919 RJFCCCPPCTUSML-UHFFFAOYSA-N 307.269 1.392 30 40 DDEB COc1cc(C(=O)O)ccc1OCC(=O)N[C@](C)(C#N)C(C)C 13419862 MZCGPTBOATZEEO-MRXNPFEDSA-N 320.345 1.827 30 40 DDEB C=C(Br)CN1CCN(C(=O)CN2CCCC2)CC1 65587770 HSNYNJHJXOMHKG-UHFFFAOYSA-N 316.243 1.135 30 40 DDEB C=CCNC(=S)Nc1ccccc1C(=O)N1CCOCC1 14569125 ZKZPTOSXDSHNBI-UHFFFAOYSA-N 305.403 1.631 30 40 DDEB COCCCN(CCOC)C(=O)Nc1ccn(CCC#N)n1 71912177 ROSZSFCXBSVBLS-UHFFFAOYSA-N 309.370 1.314 30 40 DDEB COc1ccc(/C=N\Nc2cn[nH]c(=O)c2Cl)c(OC)c1 95663283 SJTKCHOHVWCUJV-UUASQNMZSA-N 308.725 1.887 30 40 DDEB CCN([C@@H](C)CC(=O)O)S(=O)(=O)c1cc(C#N)ccc1C 70430407 ILGYGGICQWPWGB-NSHDSACASA-N 310.375 1.741 30 40 DDEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)ccc1O 4524166 GGDMZZQDJVHGNY-CATFXYOHSA-N 312.325 1.542 30 40 DDEB C=CCN1CCO[C@H]2CN(C(=O)C3(C#N)CCCC3)CC[C@H]2C1 1565552580 NVKABSFDDXVZMF-HOTGVXAUSA-N 317.433 1.806 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(N(C)C)cc1 545942 CWJHBCZAMNXFAF-CQSZACIVSA-N 304.346 1.029 30 40 DDEB NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccncc2)cc1 100056430 KDKLSPOKZBAWBV-JXMROGBWSA-N 303.343 1.538 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2CCO[C@@H]3CCCC[C@@H]32)cc1 40554292 TYCNWUVDVNXRRG-LSDHHAIUSA-N 306.387 1.890 30 40 DDEB C=CCN[C@H](CC(=O)Nc1cc(OC)ccc1OC)C(=O)O 6646200 JSUVQWZZLORCTH-GFCCVEGCSA-N 308.334 1.261 30 40 DDEB C=CCNC(=O)CCNC(=O)c1ccc(Br)cc1 8316638 OGDBNQQLGHMVGU-UHFFFAOYSA-N 311.179 1.871 30 40 DDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1cccnc1)CCO2 107720824 PLZMGJGIPUDESJ-RBSFLKMASA-N 324.402 1.205 30 40 DDEB C=CCNC(=O)NC(=O)Cn1c(=O)n(CCC)c2ccccc21 9451838 DCWPZKBEVYOCDT-UHFFFAOYSA-N 316.361 1.225 30 40 DDEB COC(=O)c1sc2nc(C)n(/N=C/N(C)C)c(=O)c2c1C 101455880 ZVJZGNFEGRQVTG-MKMNVTDBSA-N 308.363 1.214 30 40 DDEB COC(=O)[C@@H](C(C)C)N1CCc2c(C)nc3c(C#N)cnn3c21 1396353 PRQKYKYLDGVEFJ-CYBMUJFWSA-N 313.361 1.470 30 40 DDEB Cc1cc(C)n(Cc2nnnn2-c2ccccc2)c(=O)c1C#N 69150511 XFNXWWMKZWMGBL-UHFFFAOYSA-N 306.329 1.361 30 40 DDEB CN(C)CCN1CC(=O)C(c2nc3ccccc3s2)=C1N 3281779 PCSQSBPYSASLTO-UHFFFAOYSA-N 302.403 1.370 30 40 DDEB N#Cc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1 3389343 YBPRLYCXFFBFLZ-UHFFFAOYSA-N 315.358 1.509 30 40 DDEB C=CCNc1nc(N)c([N+](=O)[O-])c(N2C[C@H](C)O[C@H](C)C2)n1 13776353 UADHNWWGTAQMAC-DTORHVGOSA-N 308.342 1.179 30 40 DDEB N/C(=N\OC(=O)COc1ccccc1)c1cccc([N+](=O)[O-])c1 5484707 BZOWPZWPDFNNKE-UHFFFAOYSA-N 315.285 1.837 30 40 DDEB N#Cc1ccccc1NC(=O)CCN1CCC(n2cncn2)CC1 69847767 GPKVVLHJFOFUAT-UHFFFAOYSA-N 324.388 1.815 30 40 DDEB C#CCNC(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1 18353449 RNQHCSLJZYAGAY-UHFFFAOYSA-N 311.341 1.395 30 40 DDEB Cc1cc(=O)n(C)cc1NC(=O)[C@H](C)Oc1ccc(C#N)cc1 72309983 ATBUPNWQUJGXPZ-LBPRGKRZSA-N 311.341 1.971 30 40 DDEB N#Cc1nc(N)n(CC(=O)Nc2ccc(F)cc2F)c1C#N 95349200 HULYKMPVGULPFJ-UHFFFAOYSA-N 302.244 1.126 30 40 DDEB N#Cc1ccc(N2CCC[C@@H](CS(N)(=O)=O)C2)cc1Cl 75051269 YAWSWMZDNQROBI-SNVBAGLBSA-N 313.810 1.717 30 40 DDEB C=CCCC(=O)N1CCN(c2nc(O)c(F)c(C3CC3)n2)CC1 1888853922 XAILSIQUWBUYDU-UHFFFAOYSA-N 320.368 1.814 30 40 DDEB COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@@H](C)[C@@H]1O 6200005 OEGMNTPJRJBUIK-LEJLMFORSA-N 304.298 1.245 30 40 DDEB C[C@@H](Sc1nc(N)cc(N)n1)C(=O)Nc1sccc1C#N 12538080 UBORPFWKVVHGQE-ZCFIWIBFSA-N 320.403 1.693 30 40 DDEB C[C@@H](C#N)CN(C)C(=O)/C=C/c1ccc(OCC(N)=O)cc1 58295678 SCGIYZDKZSUHPS-ZCRIDZFUSA-N 301.346 1.182 30 40 DDEB O=C(NCC#Cc1ccccc1)[C@@H]1CCCN(c2cnccn2)C1 44917637 YMPLEIDKEUZMKW-QGZVFWFLSA-N 320.396 1.861 30 40 DDEB C#CCOc1ccc(N(C)CCCC(=O)NC(=O)NC)cc1 71888400 NWQSNDHOJXOFRU-UHFFFAOYSA-N 303.362 1.371 30 40 DDEB C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1 9950265 YROFTZJXIQLBEB-UHFFFAOYSA-N 321.383 1.307 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)N2CCC[C@H]2Cn2ccnc2)c1 195574217 DPQIGTVKLJUUGC-INIZCTEOSA-N 322.368 1.494 30 40 DDEB COC(=O)[C@H]1CN(Cc2cn3ccccc3c2C#N)C[C@@H](C)O1 96470147 BTTWPGANGRSDAF-MLGOLLRUSA-N 313.357 1.573 30 40 DDEB C[C@H]1CCCN(/C(N)=N/C[C@H]2CCCN(c3ncccn3)C2)C1 93887800 RAFDEZKGQYCKBW-LSDHHAIUSA-N 316.453 1.740 30 40 DDEB Cc1cccc(N(CCC#N)CCOCCS(C)(=O)=O)c1 255187033 AWCACYGMFGXAEW-UHFFFAOYSA-N 310.419 1.776 30 40 DDEB COc1cc([C@@H]2N=C(N[N+](=O)[O-])NC(C)=C2C(C)=O)ccc1O 5977608 SKKMCBKIDIHSST-ZDUSSCGKSA-N 320.305 1.045 30 40 DDEB COCCCS(=O)(=O)N1CCN(c2ccc(C#N)cc2)CC1 154882792 WQMZTBFZKUSBSP-UHFFFAOYSA-N 323.418 1.047 30 40 DDEB Cn1nc(C2CCN(c3ccc(C#N)cn3)CC2)n(C2CC2)c1=O 1888853336 GRECHDUEUJVXDE-UHFFFAOYSA-N 324.388 1.567 30 40 DDEB O=P(O)(O)[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)F 8016328 VCDTZELUHOABQI-UWTATZPHSA-N 312.049 1.654 30 40 DDEB C=CCNC(=O)CN1CCC(Oc2nc(C)cnc2C)CC1 2087045496 SASQHMWKOMMUKC-UHFFFAOYSA-N 304.394 1.239 30 40 DDEB N#Cc1cn(C2CC2)c(=O)n(C[C@H](O)c2ccc(F)cc2)c1=O 31560531 LMLRSFDKTWICDY-AWEZNQCLSA-N 315.304 1.089 30 40 DDEB C[C@H]1COCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1 40528122 AJHABDQQZPMJLW-VIFPVBQESA-N 300.767 1.621 30 40 DDEB N#CCc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(N)c1C#N 4583565 UNEBMYQNOVSSKG-UHFFFAOYSA-N 313.233 1.209 30 40 DDEB CCCn1c(SCC(=O)Nc2ccccc2C#N)n[nH]c1=O 6888270 WIYHLAPXCNHORY-UHFFFAOYSA-N 317.374 1.584 30 40 DDEB CS(=O)(=O)NCCCSCc1ccc(F)cc1C#N 77412128 AQMIANRXSKIFHM-UHFFFAOYSA-N 302.396 1.870 30 40 DDEB COC(=O)N1CCC(CNC(=O)c2cccc(C#N)c2)CC1 43982075 WEHXRNSCICNJCY-UHFFFAOYSA-N 301.346 1.766 30 40 DDEB C=C(C)Cn1c(N/N=C(\C)CC)nc2c1c(=O)[nH]c(=O)n2C 266889 PIAGZCXEBJRDPT-RQZCQDPDSA-N 304.354 1.197 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(Oc2ccc(C#N)cn2)cc1 101080267 RPTYBCDAWDFMBV-AWEZNQCLSA-N 320.308 1.814 30 40 DDEB CC(C)(C)C(OC(=O)OC[C@H]1CO1)OC(=O)OC[C@H]1CO1 1676716 GPXXQSSHJFFOBT-RKDXNWHRSA-N 304.295 1.463 30 40 DDEB N#Cc1cccc(S(=O)(=O)NCCN2CCCCCC2=O)c1 32443865 AZIMDDGFPNVMIE-UHFFFAOYSA-N 321.402 1.239 30 40 DDEB C/N=C1/S/C(=C\c2cc(OC)c(O)c(OC)c2)C(=O)N1C 59105220 MFOHEEPGNIZGJK-VSQWQBDDSA-N 308.359 1.941 30 40 DDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1 8300597 QXWVUENFYAZUPK-SOUVJXGZSA-N 304.415 1.309 30 40 DDEB biogenic,in-vitro C[C@H](C(=O)Nc1ccc(F)cc1Cl)[N+]12CCN(CC1)CC2 12546244 KNVNQBLEQAECRO-LLVKDONJSA-O 312.796 1.952 30 40 DDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1 101312510 KSTPRUZYANBWIB-ASTIVABDSA-N 324.427 1.616 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1nc2ncccn2n1 10074108 ZJPPOCVXJICPJZ-HZMBPMFUSA-N 318.406 1.659 30 40 DDEB CNC(=S)N/N=C/c1c(O)ccc2cc([N+](=O)[O-])ccc12 5879383 MCFDGTAKGKVZEB-VIZOYTHASA-N 304.331 1.881 30 40 DDEB Cc1nc(CN2CCC[C@H](N(C)c3ncccc3C#N)C2)no1 71859515 WAYNWPYQIUOBNH-AWEZNQCLSA-N 312.377 1.746 30 40 DDEB C/N=C(/NCC(F)F)N1CC[C@@H](N(C)C(=O)OC(C)(C)C)C1 97021532 BDEQIHGXIROTPL-SNVBAGLBSA-N 320.384 1.768 30 40 DDEB Cn1ccnc1N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 72293267 LJTFJEPEBVJKBT-UHFFFAOYSA-N 312.333 1.527 30 40 DDEB C[C@]1(C(=O)O)CCCN1S(=O)(=O)c1cccc(F)c1C#N 79482590 TULDNZMRXCKZMK-CYBMUJFWSA-N 312.322 1.325 30 40 DDEB CCOCCC/N=C(/NCCCCOC)NC[C@H]1CCCO1 75138377 VCNUERCILUBVIN-OAHLLOKOSA-N 315.458 1.554 30 40 DDEB C=CCSC(=O)[C@H]1C(=O)NC(=O)[C@H](C#N)C12CCCCC2 4619406 SEJGOFFHGXWZTN-WDEREUQCSA-N 306.387 1.795 30 40 DDEB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)C(=O)O 218371707 ZEBIXMOSITZGEQ-NTZNESFSSA-N 313.762 1.835 30 40 DDEB C=CCOC[C@]12CCCO[C@@H]1CCN(S(=O)(=O)CC)C2 96056935 DUARLIJWMANCMA-ZIAGYGMSSA-N 303.424 1.410 30 40 DDEB CN(C)Cc1cnc2n1CCN(C(=O)C1(C#N)CCCC1)CC2 1565542602 QMHGGABLGKJBQU-UHFFFAOYSA-N 315.421 1.413 30 40 DDEB CC(C)Oc1ccc(S(=O)(=O)Nc2nn(C)cc2C#N)cc1 91018844 PAGNXIGSRVRIPS-UHFFFAOYSA-N 320.374 1.880 30 40 DDEB N#CCc1ccc(OC[C@@H](O)CN2CCCC[C@H]2CCO)cc1 103272064 QRSDHIYNDDRQCH-IRXDYDNUSA-N 318.417 1.729 30 40 DDEB Oc1ccccc1/C=N\N=C/N/N=C\N/N=C\c1ccccc1O 104103415 XZKZYEGOUIVVOQ-XFQWXJFMSA-N 324.344 1.617 30 40 DDEB CN(CCCc1n[nH]c(N)c1C#N)c1ncnc2ccccc12 24340050 HYDOIAQNNUVHII-UHFFFAOYSA-N 307.361 1.876 30 40 DDEB C[C@H](O)CN1CCN(CCOc2cccc(C#N)c2)C[C@H]1C 106840984 XDRGMPHTRPASAJ-CABCVRRESA-N 303.406 1.324 30 40 DDEB CC(=O)N1CCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)CC1 36382181 DFOXLRSUYMANKR-UHFFFAOYSA-N 320.780 1.314 30 40 DDEB C=CCNC(=O)[C@H](C)N1CCCN(c2ccccc2C#N)CC1 48364059 SZLKUGADXDUALA-HNNXBMFYSA-N 312.417 1.761 30 40 DDEB N#C[C@@H](C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1ccccn1 49456377 FFYNCTWNHALECI-GXTWGEPZSA-N 309.325 1.900 30 40 DDEB CCc1ccc(N/C(N)=N/c2nc(C)c(CC#N)c(=O)[nH]2)cc1 20503612 KYMQSDLHAJVVPQ-UHFFFAOYSA-N 310.361 1.765 30 40 DDEB CN(CC(=O)Nc1c(O)cccc1F)c1ccc(C#N)cn1 83857613 MJGCGDUPQFJJAI-UHFFFAOYSA-N 300.293 1.873 30 40 DDEB C=C[C@H](C)NC(=O)c1cc(S(N)(=O)=O)cc(Cl)c1F 97020904 FHSOGZPNPCQHAF-LURJTMIESA-N 306.746 1.431 30 40 DDEB CCOc1ncc(C(=O)N[C@@H](C#N)[C@H]2CCOC2)cc1Cl 95395672 SAMNFCUFHRJLIP-CABZTGNLSA-N 309.753 1.792 30 40 DDEB CC(C)CCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 32836265 QZZSWFUFZYUEDO-UHFFFAOYSA-N 321.446 1.911 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H]1CCCO1 32814923 NISHNRMTXOVUMD-LBPRGKRZSA-N 303.362 1.091 30 40 DDEB CCCCS(=O)(=O)NCC#CCOc1ccccc1OC 90610431 PKAQZUNWHHJLJM-UHFFFAOYSA-N 311.403 1.797 30 40 DDEB CCSc1ccccc1C(=O)NCC#CCN1CCOCC1 75164863 UDPXDPKPJXPEBK-UHFFFAOYSA-N 318.442 1.864 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCCO)[C@H]1c1ccc([N+](=O)[O-])cc1 18038124 UAWKJTPTJPWSJQ-ZDUSSCGKSA-N 320.301 1.262 30 40 DDEB COc1ccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)n2N)cc1 4531338 PYPNPPKQTLRKJR-RQZCQDPDSA-N 316.365 1.104 30 40 DDEB C/C(=N\N=C\c1cccs1)c1nnn(-c2nonc2N)c1C 51470 YJMXBXONJBQIGI-MKFXEVHTSA-N 316.350 1.446 30 40 DDEB C=CCn1c(N2C[C@@H](C)C[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C 12338908 VMWZXFVDVOPTNV-PHIMTYICSA-N 317.393 1.092 30 40 DDEB O=S(=O)(/N=C(\O)[C@@H]1COCCO1)c1cccc(Cl)c1 48496377 ABZJCGVOXHOZTB-JTQLQIEISA-N 305.739 1.401 30 40 DDEB CN(C(=O)CN1CCn2ccnc2C1)C1(C#N)CCCCC1 97201049 WCNGWTGPMVTBFI-UHFFFAOYSA-N 301.394 1.384 30 40 DDEB C=CCNC(=O)CCCN(c1ccccc1F)S(C)(=O)=O 113966020 NKMFGUNNCDJMLH-UHFFFAOYSA-N 314.382 1.674 30 40 DDEB Cn1cc([C@H]2[C@@H]3C(=O)CC(C)(C)C[C@@H]3O[C@@H](N)[C@H]2C#N)cn1 408717907 DOJAHBXGARYNGY-VNUKXSOBSA-N 302.378 1.332 30 40 DDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccncc2)[C@H]1SC 62716343 LCEPXJLYNFOAEM-OAHLLOKOSA-N 320.370 1.587 30 40 DDEB C=CCOc1ccccc1CNC(=O)N[C@H]1CC[S@@](=O)C1 531886996 YJIGPBHETRKMBF-YEJXKQKISA-N 308.403 1.572 30 40 DDEB N#CCSc1ccccc1C(=O)N[C@@H]1CCS(=O)(=O)C1 40467969 YTAOIGHSRQBNDD-SNVBAGLBSA-N 310.400 1.219 30 40 DDEB CCCCN(C(=O)c1cc(C#N)cn1C)[C@H]1CCS(=O)(=O)C1 75106954 WEOBDKMYUFVYFU-ZDUSSCGKSA-N 323.418 1.326 30 40 DDEB CN(C)C[C@@H]1CN(/N=C\C=C\c2ccc([N+](=O)[O-])o2)C(=O)O1 17313415 XXUAJSMVGSPMCV-SUJSKKBNSA-N 308.294 1.569 30 40 DDEB O=C(O)[C@@H]1CS[C@@H](c2ccccc2O)N1C(=O)CCS 5138969 BSHDUMDXSRLRBI-CABZTGNLSA-N 313.400 1.739 30 40 DDEB Cc1nc2ccc(I)cn2c1/C=N/N 5581276 WFIWCHDUWYXZAC-UUILKARUSA-N 300.103 1.540 30 40 DDEB CC1=NN(C(N)=S)C(=O)[C@@H]1[C@@H](c1ccccc1)C(C#N)C#N 100006156 QGDSBAZTFOEGPW-STQMWFEESA-N 311.370 1.511 30 40 DDEB CNC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O 91664 YZONVVFJHCLCDX-UHFFFAOYSA-N 304.309 1.899 30 40 DDEB O=C[C@@]12[C@@H]3[C@@H]4[C@H]5[C@@H]6[C@H](CC[C@H]36)O[C@H]1[C@@H]5[C@@H]1[C@@H]3CC[C@H](O)[C@H]3[C@@H]2[C@H]41 104287101 UGZDBBQRNAWFTH-LSCWMHOSSA-N 312.409 1.734 30 40 DDEB N#Cc1cccc(NC(=O)NC[C@H]2CN3CCC[C@H]3CO2)c1 106834648 CZKCOAGVEIEQOJ-GJZGRUSLSA-N 300.362 1.543 30 40 DDEB N#Cc1ncoc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 27562438 BXDQYYULQFLXPF-UHFFFAOYSA-N 312.329 1.597 30 40 DDEB C#CCOc1ccc(CCNC(=O)CCOCCOC)cc1 58370262 BHJUVHNIGWKDEJ-UHFFFAOYSA-N 305.374 1.410 30 40 DDEB N#Cc1cccc(Cn2c(=O)c(F)cn([C@@H]3CCCO3)c2=O)c1 13016669 OJPHNFAIEKPSNU-AWEZNQCLSA-N 315.304 1.378 30 40 DDEB C#CCOc1ccc(N(C)CC(=O)NCc2ccccn2)cc1 71888399 FMPFSVQRFPAYFE-UHFFFAOYSA-N 309.369 1.846 30 40 DDEB CN1CCN(c2ccncc2C#N)C[C@@H]1c1nc(C2CC2)no1 551745665 ZASUTVDEQGUQHS-CQSZACIVSA-N 310.361 1.707 30 40 DDEB COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c2n1 310008697 JGFTURZKVLHEED-UHFFFAOYSA-N 302.139 1.649 30 40 DDEB COCCN(CCCOc1ccc(C#N)cc1)CC(=O)N(C)C 51922419 ASRKLLMXOOSVBE-UHFFFAOYSA-N 319.405 1.364 30 40 DDEB C=CCn1c2cc(C)oc2c2cnn(CC(=O)N(C)C)c(=O)c21 12145130 UBBAFQMMOATEAP-UHFFFAOYSA-N 314.345 1.527 30 40 DDEB CCNC(=O)C[C@@H]1S/C(=N/c2ccc(OC)cc2)N(C)C1=O 12412039 YUEAJCVOURXNPL-FUYOWACXSA-N 321.402 1.783 30 40 DDEB Cc1ccc2nc(Cn3nc(C)c(C)c(C#N)c3=O)cc(=O)n2c1 25078214 DKOCKEKIPMRUCK-UHFFFAOYSA-N 321.340 1.096 30 40 DDEB CCOC(=O)c1cs/c(=N/N=C/c2ccc(O)cc2O)n1C 1415337 OEHKQKWBYPTVMV-AEQQXRABSA-N 321.358 1.609 30 40 DDEB CS(=O)(=O)NC1CC2(CCN(Cc3cccc(C#N)c3)C2)C1 108525340 DKQQJXRELAZBGF-UHFFFAOYSA-N 319.430 1.462 30 40 DDEB CN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1 58223785 YGGAJYWRVGSFPI-CYBMUJFWSA-N 321.402 1.047 30 40 DDEB N#CCc1ccc(OC[C@@H](O)CN2CCc3cncnc3C2)cc1 71876871 NDICVLOZBQJKKY-INIZCTEOSA-N 324.384 1.341 30 40 DDEB CCn1nc2c(cc1=O)CN(CCOc1cccc(C#N)c1)CC2 78618947 QIBUMTLHZSQGQD-UHFFFAOYSA-N 324.384 1.572 30 40 DDEB CCCN(C)S(=O)(=O)/N=C(\O)c1ccc(NC(N)=O)cc1 79101512 KRKYXNNVLYMADI-UHFFFAOYSA-N 314.367 1.068 30 40 DDEB O=c1c2cnc3nc(-c4ccncc4)nn3c2ccn1CCS 20674498 IONIPQOCWFPDND-UHFFFAOYSA-N 324.369 1.431 30 40 DDEB C=CCN(C)S(=O)(=O)c1ccc(NCC(=O)NC2CC2)cc1 55863576 CTPQAQHYKKDECV-UHFFFAOYSA-N 323.418 1.184 30 40 DDEB Cc1c(CNC[C@H]2CCO[C@H]2c2cnn(C)c2)cc(C#N)n1C 89536581 ADZULIUONHHZSX-CXAGYDPISA-N 313.405 1.806 30 40 DDEB CCc1c(C)nc(C)nc1N1CCN(c2nccc(C#N)n2)CC1 1888855795 KVFUMKBTDJJSRO-UHFFFAOYSA-N 323.404 1.644 30 40 DDEB CC(C)NC(=O)[C@H](C)N1CCN(Cc2cccc(C#N)c2)CC1 2087044001 PGNODLRRNWRSGS-HNNXBMFYSA-N 314.433 1.589 30 40 DDEB CCc1cc(N2CCN(c3ccc(C#N)cn3)CC2)nc(C)n1 180429866 XZEDKZGTYHCOBQ-UHFFFAOYSA-N 308.389 1.941 30 40 DDEB N#CC1(NC(=O)CSc2nnc(N)s2)CCCCCC1 32906879 VLCUUTFXNIOBPK-UHFFFAOYSA-N 311.436 1.945 30 40 DDEB C[C@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1ccc(F)c(C#N)c1 106911688 SVVZUBHQAQDICI-AAEUAGOBSA-N 323.393 1.555 30 40 DDEB NS(=O)(=O)c1ccc(CCN/C=C/C(=O)C(F)(F)F)cc1 4397360 IFOMBSGOXYNNJI-SOFGYWHQSA-N 322.308 1.111 30 40 DDEB CN(C)c1nc(N)nc(CSCc2ccc(C#N)cc2)n1 14140321 XPBHVRHSVTVGLS-UHFFFAOYSA-N 300.391 1.825 30 40 DDEB N#Cc1ccc(OCCn2cc([N+](=O)[O-])cc(C#N)c2=O)cc1 19229776 VHQCLGSESBJLJH-UHFFFAOYSA-N 310.269 1.579 30 40 DDEB O=C(NCC#Cc1ccccc1)NC[C@@H]1CN2CCC[C@@H]2CO1 71856602 OCCACHOOMRIYIQ-IAGOWNOFSA-N 313.401 1.201 30 40 DDEB CC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 68836749 JFIPFTLWIWSYKN-UHFFFAOYSA-N 302.334 1.771 30 40 DDEB CCN(CCC#N)C(=O)CN1CCO[C@@H](c2ccc(F)cc2)C1 76878644 STSXOAPUCCMNAD-MRXNPFEDSA-N 319.380 1.961 30 40 DDEB C[C@](CO)(NCC(=O)N[C@@](C)(C#N)C1CC1)C1CCCCC1 77656924 ZWJKMXJNEJDHDD-DLBZAZTESA-N 307.438 1.716 30 40 DDEB C#CCOc1ccccc1CN(C)C(=O)c1cc(C(N)=O)c[nH]1 95407931 LPDVGUFYCCLMKK-UHFFFAOYSA-N 311.341 1.398 30 40 DDEB C[C@@H]1CN(CCCCNC(=O)c2ccc(C#N)cn2)C[C@@H](C)O1 85457324 IMTWJZPGBDNPCK-ZIAGYGMSSA-N 316.405 1.572 30 40 DDEB C[C@@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O 1559602 ZCJHPTKRISJQTN-JGVFFNPUSA-N 302.282 1.720 30 40 DDEB biogenic,in-man N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccc(Cl)cc1 55226596 HHDQFQIBVZOABA-IACUBPJLSA-N 314.732 1.529 30 40 DDEB CCN(CC)CC#C[C@H](C)OC(=O)c1ccc2c(c1)nnn2C 96482977 JJMOCCYAMREGIQ-ZDUSSCGKSA-N 314.389 1.859 30 40 DDEB CC(C)CCC[C@@H](C)N/C(N)=N/Cc1nnc2n1CCOC2 252497211 QBOYRUGIJSTEQP-GFCCVEGCSA-N 308.430 1.427 30 40 DDEB Cn1ccnc1C(=O)[C@@H](C#N)C(=O)Cc1cccc([N+](=O)[O-])c1 153320363 ZMYOBPPBYSTIFJ-LBPRGKRZSA-N 312.285 1.463 30 40 DDEB CN([C@H]1CCCN(c2cccc(C#N)n2)C1)S(=O)(=O)C1CC1 2086889376 PSQALMHTUMSJOX-ZDUSSCGKSA-N 320.418 1.346 30 40 DDEB C#CCN1CCCC[C@@H]1C(=O)N1CCC[C@H](n2ccnc2)C1 72254970 DRQCACKDDGQURP-JKSUJKDBSA-N 300.406 1.534 30 40 DDEB CCOC(=O)C(C)(C(=O)OCC)c1ccc(C#N)c(C#N)c1 2500937 AELMKLUCWHXDJC-UHFFFAOYSA-N 300.314 1.814 30 40 DDEB CCc1nnc(CN2CC[C@H](CNc3ncccc3C#N)C2)o1 65496610 SBQXHKMMCQCQCZ-GFCCVEGCSA-N 312.377 1.833 30 40 DDEB Cc1cccc(S(=O)(=O)NCC(C)(C)C[C@@H](C)O)c1C#N 96502225 AVVKAWGPZPKIRF-GFCCVEGCSA-N 310.419 1.942 30 40 DDEB COCc1n[nH]c(/N=C(\O)CCc2nc3ncccc3[nH]2)n1 72402883 DNQCJWUQPHUJSE-UHFFFAOYSA-N 301.310 1.443 30 40 DDEB C#CCN1CCN(C(=O)[C@H]2SCCc3sccc32)CC1 89261723 BKLWMMFYUIWRQQ-AWEZNQCLSA-N 306.456 1.856 30 40 DDEB CCOc1cccc(S(=O)(=O)Nc2c(C#N)cnn2CC)c1 225707304 FHNAQPJUHZQRJR-UHFFFAOYSA-N 320.374 1.974 30 40 DDEB CN(C)c1ccc(/C=N/NC(N)=S)cc1Br 5328753 YKXODWVJFFPRJX-AWNIVKPZSA-N 301.213 1.682 30 40 DDEB CC1(C)OC(=O)C([C@@H](c2ccco2)[C@@H](C#N)C(N)=O)=C(O)O1 53531 UEOVPWFVXBIOMM-VXNVDRBHSA-N 306.274 1.067 30 40 DDEB COc1ncccc1CNS(=O)(=O)c1ccccc1C#N 28041534 ZFKBOJIYRLJONJ-UHFFFAOYSA-N 303.343 1.440 30 40 DDEB N#Cc1cn(-c2cccc(OCc3cccnc3)c2)c(=O)nc1O 48279973 ZKGWEZLHPGLSGM-UHFFFAOYSA-N 320.308 1.784 30 40 DDEB N#CC1(NC(=O)COC(=O)c2ccc(O)cc2O)CCCCC1 6080957 JXPPNYXSMJLBAO-UHFFFAOYSA-N 318.329 1.597 30 40 DDEB CC1(C)CC(=O)C2=C(C1)Nc1nc(N)nn1[C@@H]2c1cccnc1 18199808 DJMJCFPXNVURNF-CYBMUJFWSA-N 310.361 1.913 30 40 DDEB C[C@H](CS(C)(=O)=O)N(C(=O)c1cccc(C#N)c1)C1CC1 71904485 ZQOPYQQNHJFFIF-LLVKDONJSA-N 306.387 1.596 30 40 DDEB C[C@H](/N=C(/NCCS(C)(=O)=O)NC1CC1)c1ccccc1 84656429 QAPDFKVUFRBPDV-LBPRGKRZSA-N 309.435 1.490 30 40 DDEB Cc1noc(CCCNC(=O)NCc2cc(C#N)ccc2F)n1 78941111 SVLCGBGEJXCYCY-UHFFFAOYSA-N 317.324 1.821 30 40 DDEB CCOC(=O)[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(CC)cc1 218335169 USVLZAOTLRBFIX-OFQRWUPVSA-N 321.398 1.832 30 40 DDEB CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)ON1C(=O)CCC1=O 70670188 KNRQTSDFSULWJG-CQSZACIVSA-N 318.329 1.048 30 40 DDEB biogenic COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2c1NC(=O)C2 199821166 AQMNAUWZWICZIX-UHFFFAOYSA-N 317.150 1.267 30 40 DDEB CN1CCN(c2ccc3ccc(C(=O)NCCC#N)cn23)CC1 96038371 RYVHWOFGUPCVMP-UHFFFAOYSA-N 311.389 1.335 30 40 DDEB C=CCN1C(=O)CCC[C@]12CCCN(Cc1nccn1C)C2 96229992 PPSKWJDXGOPUBP-QGZVFWFLSA-N 302.422 1.953 30 40 DDEB N#Cc1ccc(NCC(=O)N2CC[C@@H](c3cc(O)n[nH]3)C2)cc1 585140395 CXBZHLRENGGIGB-GFCCVEGCSA-N 311.345 1.415 30 40 DDEB CC[C@@H](C)n1ncc2c(C(=O)[C@@H](C#N)C(=O)NC)cc(C)nc21 100684204 NXBNKPUYVJPCMU-ZYHUDNBSSA-N 313.361 1.779 30 40 DDEB N#CC1(C#N)[C@H]2C=C[C@H](C2)N1OC(=O)c1ccc([N+](=O)[O-])cc1 5664051 PFCLUDNXHHIWTA-WCQYABFASA-N 310.269 1.713 30 40 DDEB C/C(=C/C(=O)ONC(=O)c1ccc([N+](=O)[O-])cc1)NC(C)C 16575392 JBUBYYFKLFNNQC-NTMALXAHSA-N 307.306 1.685 30 40 DDEB COc1ccc2c(c1)CCC[C@H]2C/N=C(/N)N1CCOCC1 164310325 LMBSBMQTSNVDAE-AWEZNQCLSA-N 303.406 1.762 30 40 DDEB COC(=O)C1=C(C(C)=O)[C@@H](c2ccccc2F)N2NN=NC2=N1 1075877 KYMJCFIHMOBBJD-GFCCVEGCSA-N 317.280 1.440 30 40 DDEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccnc1 183822 FUPIXWKXEKNCSC-GFCCVEGCSA-N 300.314 1.546 30 40 DDEB C=CCNC(=O)CN1C(=O)[C@H](C)N(c2ccc(Cl)cc2)C1=O 21270083 TZMCOQOPSNZBNN-JTQLQIEISA-N 321.764 1.799 30 40 DDEB O=C(NC1CCCCC1)ON1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 103974250 FXKCSAUQSFLLLA-NIFPGPBJSA-N 304.346 1.767 30 40 DDEB O=C(CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)C[N+](=O)[O-] 103451501 NYHFFSCCQSLCKA-UHFFFAOYSA-N 323.305 1.731 30 40 DDEB N#Cc1c(F)cccc1NCCNC(=O)NC[C@@H]1CCCO1 42864179 KWXIQQVSTGRGSG-NSHDSACASA-N 306.341 1.587 30 40 DDEB C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)NCCC#N 27365213 XBWIGNWUNFPDJE-CYBMUJFWSA-N 312.377 1.290 30 40 DDEB C=CCn1c(=O)c2c(nc3n(CC(C)C)c(C)cn23)n(C)c1=O 10233382 LHPNEYOWHFTQKR-UHFFFAOYSA-N 315.377 1.300 30 40 DDEB O=C(O)COc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cn1 408909659 HYFGCCLYZMLZON-APSNUPSMSA-N 316.273 1.899 30 40 DDEB O=S(=O)(/N=C(\O)[C@@H]1COc2ccccc21)c1cccnc1 71905006 ZOVPFQBUEXBISQ-GFCCVEGCSA-N 304.327 1.903 30 40 DDEB N#CCCN(CCN1CCOCC1)Cc1ccccc1[N+](=O)[O-] 78686572 XTYZVVVOBZKDBS-UHFFFAOYSA-N 318.377 1.643 30 40 DDEB CC(C)OCCOC[C@@H](O)CN(C)Cc1ccccc1C#N 78601914 QYQBJHDFPZHCBW-KRWDZBQOSA-N 306.406 1.793 30 40 DDEB N#CCC(=O)N1N=C(c2ccc(F)cc2)C[C@]1(O)C(F)(F)F 408563928 SGFATHFMBCFBSB-LBPRGKRZSA-N 315.226 1.927 30 40 DDEB C[C@@H]1CCCN(/C(N)=N/CCS(=O)(=O)CC2CCC2)C1 97237648 KNOKPKLXBCWUFR-GFCCVEGCSA-N 301.456 1.248 30 40 DDEB COc1ccc([C@H]2[C@H]([n+]3ccccc3)C(=O)NC(=O)[C@H]2C#N)cc1 239287375 CRBTYCHNJPGQIV-XHSDSOJGSA-O 322.344 1.104 30 40 DDEB CSCC[C@@H](NC=C1C(=O)c2ccccc2C1=O)C(=O)O 17971477 QZPVZVJGUGTTTE-GFCCVEGCSA-N 305.355 1.745 30 40 DDEB N#Cc1cn([C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)nc1O 585090166 LDWBGYPEMXIARV-CYBMUJFWSA-N 324.296 1.170 30 40 DDEB OCCN(CC#CC1(O)c2ccccc2-c2ccccc21)CCO 4480689 JHZZRDFQCJGYRX-UHFFFAOYSA-N 323.392 1.193 30 40 DDEB C=CCOc1ccc(C(=O)N[C@H]2CCN(C3CC3)C2=O)cc1 89894002 REFFQQSOOLWKTJ-HNNXBMFYSA-N 300.358 1.745 30 40 DDEB C=CCNC(=O)COC(=O)c1cc(Br)ccc1N 9221418 IYYSIKHIHJJUCO-UHFFFAOYSA-N 313.151 1.490 30 40 DDEB C#CCNC(=O)CNC(=O)NCC1(c2ccc(F)cc2)CCC1 70014419 LTDBIJPWXBWHOO-UHFFFAOYSA-N 317.364 1.296 30 40 DDEB C=CCN1CCC(NC(=O)NCC(C)(C)[C@@H](O)C(C)C)CC1 95436902 KUAZCWMSYZAOHL-HNNXBMFYSA-N 311.470 1.979 30 40 DDEB CC(=O)c1sc(NC(=O)CSc2nc[nH]n2)c(C#N)c1C 409115735 KCJXPJPQZXJAIL-UHFFFAOYSA-N 321.387 1.980 30 40 DDEB N#Cc1cccnc1N1CCC(CNS(=O)(=O)C2CC2)CC1 70922298 IJLCDAMRGIDHKU-UHFFFAOYSA-N 320.418 1.251 30 40 DDEB CO[C@H]1C/C(=N/OC(C)=O)[C@H]2O[C@H](c3ccccc3)OC[C@@H]2O1 5573620 BGAFCJCUJAHMLP-HYPAZHSFSA-N 321.329 1.781 30 40 DDEB Cn1nnnc1SCC(=O)N(CCC#N)c1ccc(F)cc1 3530185 UIHRWEMYJACQTO-UHFFFAOYSA-N 320.353 1.388 30 40 DDEB CCOC(=O)CN(CC(C)C)S(=O)(=O)c1ccc(C#N)cc1 41629696 JEUSEZLUFHQLAA-UHFFFAOYSA-N 324.402 1.768 30 40 DDEB Cc1nnc(N2CCC[C@H](CN3CCOCC3)C2)c(C#N)c1C 69797651 HDQCZNZKOMSCIJ-OAHLLOKOSA-N 315.421 1.514 30 40 DDEB C=CCO[C@@H](C)C(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O 69125568 HPFALFGYLLPIBP-VTWZXRTESA-N 309.366 1.109 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1 408719257 KKGHCLDKMLVMFA-CBELSXBGSA-N 311.297 1.736 30 40 DDEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1 7141118 OCXUZSZIAJTGGO-UHFFFAOYSA-N 323.308 1.453 30 40 DDEB N#Cc1cc(N2CC[C@@](O)(C(F)(F)F)C2)ccc1[N+](=O)[O-] 97144928 OSAFBEKOHSXFPR-NSHDSACASA-N 301.224 1.970 30 40 DDEB C[C@@]1(C2CCN(c3cccc(F)c3C#N)CC2)NC(=O)NC1=O 72312271 GAOSBIFUUKUHCO-INIZCTEOSA-N 316.336 1.512 30 40 DDEB N#CC1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)CCC1 84351164 PJFQRIHOMYTXJM-UHFFFAOYSA-N 315.738 1.973 30 40 DDEB N/C(=N/OCC(=O)NCc1ccc(Cl)cc1)[C@H]1CCOC1 75106478 ITODFAQRACKRLN-NSHDSACASA-N 311.769 1.282 30 40 DDEB CC(C)CCn1c(=O)c2ccccc2n2c(=O)n(CC#N)nc12 64860440 HVDGRMAVRJIMSO-UHFFFAOYSA-N 311.345 1.381 30 40 DDEB C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1 49336032 CEGQXNSQBUSXTP-GFCCVEGCSA-N 315.416 1.050 30 40 DDEB N/C(=N/Cc1ccnc(O[C@@H]2CCOC2)c1)N1CCCCCC1 97230346 KVEJIZUIVFMZID-OAHLLOKOSA-N 318.421 1.940 30 40 DDEB C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)c1csnn1)C2 96230004 RQGSJJJNWYVUBZ-HNNXBMFYSA-N 320.418 1.711 30 40 DDEB N#CC(C#N)[C@@H](c1ccccc1F)[C@@H](C(N)=O)[n+]1ccccc1 12375257 GQQNDZYHZZXSMY-HOTGVXAUSA-O 309.324 1.587 30 40 DDEB C[C@@H](C(=O)O)[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O 4537281 ZPVDVGHNEAXSRS-IKVQXMTKSA-N 317.370 1.994 30 40 DDEB C=CCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20097945 WIIGZGBCFWVMHG-UHFFFAOYSA-N 319.430 1.593 30 40 DDEB C=CCNS(=O)(=O)c1ccc(C(=O)NCc2ccoc2)cc1 32926518 ZMYHWHLGJXEOAB-UHFFFAOYSA-N 320.370 1.674 30 40 DDEB N#Cc1ccc(CNC[C@@H]([C@H]2CCOC2)N2CCOCC2)cc1 48711051 GCQVDPNCDPMPRP-ROUUACIJSA-N 315.417 1.385 30 40 DDEB C=CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OCC 4093718 QKAABMWXPUWYIW-UHFFFAOYSA-N 316.313 1.400 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)[C@@H]3C[C@H]3c3ccco3)CC2)nc1 71835036 SNKMDINTBZJVOY-HUUCEWRRSA-N 322.368 1.999 30 40 DDEB CSCC/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCO2 83990622 HIDXNCBBYBWLCW-UHFFFAOYSA-N 317.388 1.856 30 40 DDEB CC(=O)C1=C(C)N=C(N[N+](=O)[O-])N[C@@H]1c1cccc([N+](=O)[O-])c1 408732760 YKRBQKYTDADQEH-GFCCVEGCSA-N 319.277 1.239 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)CN1CCC[C@H](N2CCCC2)C1 77315879 OQASWNIAKYPRDG-HOTGVXAUSA-N 306.454 1.555 30 40 DDEB COc1ccccc1[C@H](C)N(C)C(=O)Cn1cnc(C#N)c1C#N 195565556 FZRMWLZUKQFMGB-LBPRGKRZSA-N 323.356 1.855 30 40 DDEB CCN1CCN(/C(O)=N/S(=O)(=O)c2ccc(C)cc2)CC1 19596924 VKFJFOULTDDKLW-UHFFFAOYSA-N 311.407 1.235 30 40 DDEB C=CCNC(=O)COC(=O)c1ccc(OCC)c(OCC)c1 3316577 FMNLQPHHLCFMLL-UHFFFAOYSA-N 307.346 1.943 30 40 DDEB N#Cc1ccc(N2C[C@@H]3[C@H](CCN3c3cccc(C#N)n3)C2)nc1 1889102944 JTYWSYAKXIVARX-GDBMZVCRSA-N 316.368 1.935 30 40 DDEB N#[N+]CC(=O)c1cc(C(=O)C[N+]#N)c([N+](=O)[O-])cc1[N+](=O)[O-] 4265904 GUGFYYQZPPKVIO-UHFFFAOYSA-N 306.194 1.575 30 40 DDEB Cc1csc(N2CCN(CC(=O)N(C)CCC#N)C[C@H]2C)n1 106775738 DYRMJGQQXNIKJC-CYBMUJFWSA-N 321.450 1.334 30 40 DDEB CCOC(=O)[C@H]1CCCN(C(=O)COc2ccccc2C#N)C1 28452812 POZDSXJOAQCGMO-AWEZNQCLSA-N 316.357 1.739 30 40 DDEB N#Cc1cccc(CNC(=O)NCCNC(=O)c2cccnc2)c1 61915103 FYPJZSPFBQYHBV-UHFFFAOYSA-N 323.356 1.182 30 40 DDEB CCCN(CC(=O)NCCC#N)C[C@@H]1COc2ccccc2O1 26664797 HSIQGJKPGIVKSL-CQSZACIVSA-N 317.389 1.568 30 40 DDEB Cc1ccc(C)c(S(=O)(=O)N2CCN(CCC#N)CC2)c1 20181028 QNUAFPPVKSEUMG-UHFFFAOYSA-N 307.419 1.523 30 40 DDEB N#C[C@H]1CN(C(=O)CCc2cnn(-c3ccccc3)c2)CCO1 69703217 AFOPDQPFHZESGM-INIZCTEOSA-N 310.357 1.556 30 40 DDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN[C@@H](C)C(C)(C)C)CC1 91620634 HSUGPGVZQRDVBC-LSDHHAIUSA-N 308.470 1.703 30 40 DDEB CC(C)NC(=O)CN(C)[C@H](C)C(=O)Nc1ccccc1C#N 7923699 BNWAIQNFPXIIIH-GFCCVEGCSA-N 302.378 1.342 30 40 DDEB CCCCN1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1 22607972 HOFOYRHLLRVASQ-UHFFFAOYSA-N 314.386 1.080 30 40 DDEB CN(CC(=O)N1CCN2CCCC[C@@H]2C1)c1ccc(C#N)cn1 71839704 SOJYLGJBORLMCU-OAHLLOKOSA-N 313.405 1.086 30 40 DDEB N/C(=N\CCCn1nc2ccccn2c1=O)NC1CCCCC1 71847250 VSUCGXIHSBOMAX-UHFFFAOYSA-N 316.409 1.123 30 40 DDEB CCOCCC/N=C(/NCCCOC)NCC[C@H](C)OC 75127795 KZEPPVGOZCRJPG-AWEZNQCLSA-N 303.447 1.410 30 40 DDEB CC(C)(O)[C@H]1CCCN1C[C@@H](O)COc1ccccc1C#N 528424334 MBUJOSKWLIDVNC-GDBMZVCRSA-N 304.390 1.533 30 40 DDEB Cc1cc(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)no1 225483425 YCHLFUBIYQWYID-LLVKDONJSA-N 313.317 1.328 30 40 DDEB C=CCN1C[C@H](NC(C)=O)[C@@H](c2ccccc2)[C@@H]1C(=O)OCC 254286837 DPNKZOZPEKJZQJ-GVDBMIGSSA-N 316.401 1.708 30 40 DDEB Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3OC(=O)[C@@H]4C[C@H]2C[C@H]34)cc1 5048746 LOLNOBBQLBFAFD-WJUUCBRBSA-N 308.355 1.650 30 40 DDEB CCCNC(=O)CN1CCC(Nc2ccc(C#N)cn2)CC1 29622472 IJPYEMLCXONEKL-UHFFFAOYSA-N 301.394 1.356 30 40 DDEB C=CCNC(=O)CN(c1ccccc1Cl)S(C)(=O)=O 6175040 ZYLSHKRDIMUTNZ-UHFFFAOYSA-N 302.783 1.408 30 40 DDEB C=CCNC(=O)CCc1ccc(S(=O)(=O)NC(C)C)cc1 6327827 DMZMNJQJBPLFCK-UHFFFAOYSA-N 310.419 1.608 30 40 DDEB C#CCNC(=O)N1CCN([C@H](C)c2cccc(OC)c2)CC1 69705804 DWLOZKCLZOXDDS-CQSZACIVSA-N 301.390 1.717 30 40 DDEB C#CCNC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2 22762113 VIVQGZNDWHCTEM-UHFFFAOYSA-N 311.341 1.611 30 40 DDEB Cc1cc2c(cc1C=NN1C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C1=O)OCO2 409408142 PPIAFKFPALITPU-KUDNYVPYSA-N 324.336 1.865 30 40 DDEB N#CCCN1CCC[C@H](NS(=O)(=O)c2cccc(F)c2)C1 69520344 XFEHMHNZVSQQIL-ZDUSSCGKSA-N 311.382 1.482 30 40 DDEB CCc1nc(CN2CCCN(c3ncccc3C#N)CC2)no1 67461124 RQHWCODFMJDQQM-UHFFFAOYSA-N 312.377 1.611 30 40 DDEB Cc1ccc(CN(C(=O)Cn2cnc(C#N)c2C#N)C2CC2)o1 126112845 OWMWKZHDOZSPPU-UHFFFAOYSA-N 309.329 1.719 30 40 DDEB CCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC#N 13510699 CACKGGZWBHLNKF-UHFFFAOYSA-N 318.381 1.329 30 40 DDEB Fc1cnc(N/N=C/c2ccccn2)nc1N1CCOCC1 8569912 JMENRRPGZMLQFF-GIJQJNRQSA-N 302.313 1.293 30 40 DDEB N#Cc1ccnc(N2CCN(Cc3nnsc3Cl)CC2)c1 29447013 HJADVZDTNJRTCB-UHFFFAOYSA-N 320.809 1.780 30 40 DDEB N#CCN(CC#N)C(=O)CCC(=O)c1ccc2c(c1)OCCO2 69454194 AAPQYIBGXPUKQZ-UHFFFAOYSA-N 313.313 1.296 30 40 DDEB C[C@H](Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(C#N)cc1 5193999 VXYUQYWUTAFTAU-QMMMGPOBSA-N 314.374 1.632 30 40 DDEB C#CCN1CCN(C(=O)NCc2cnc(CC(C)C)s2)CC1 89908487 RNSXFSFESDQWHI-UHFFFAOYSA-N 320.462 1.802 30 40 DDEB C#CCOc1ccc(Br)cc1/C=N/NC(N)=S 408820490 WOIOGUZWFGLUDZ-VGOFMYFVSA-N 312.192 1.628 30 40 DDEB O=C1C=C2OC[C@H]3c4cc5c(cc4O[C@H]3[C@@]2(O)CC1)OCO5 28875634 IFWVGNKYQITBOH-AMKSKSKJSA-N 302.282 1.268 30 40 DDEB biogenic,in-vitro N#Cc1ncn(CC(=O)c2ccc3c(c2)CCC(=O)N3)c1C#N 97379807 OCVIOLAVWFKIHS-UHFFFAOYSA-N 305.297 1.394 30 40 DDEB N#CCn1cc(NC(=O)C(=O)Nc2cccc(Cl)c2)cn1 95461243 JDXPQIAWDDWMHZ-UHFFFAOYSA-N 303.709 1.637 30 40 DDEB CCNC(=O)N[C@H]1CN(c2cccc(F)c2C#N)C[C@@H]1OC 79031293 DZURGVUMOIMVRN-JSGCOSHPSA-N 306.341 1.220 30 40 DDEB COc1cccc([C@H]2C[C@@H](O)CN2C(=O)c2ccc(C#N)cn2)c1 558634398 ACKLZTMPCOWEGD-RHSMWYFYSA-N 323.352 1.910 30 40 DDEB COc1ccc(O[C@H]2CCN(C(=O)c3cccc(C#N)c3)C2)nn1 225436884 HDYJMJQRDJLQQT-AWEZNQCLSA-N 324.340 1.650 30 40 DDEB C=CCN1CCOC[C@@]2(C1)CN(Cc1ccsc1)CCO2 96049783 BRSACVVMRUYPLV-MRXNPFEDSA-N 308.447 1.837 30 40 DDEB N#Cc1cccc(N[C@H]2CO[C@@]3(CCN(c4cnccn4)C3)C2)n1 96219258 ZVULYJSJLPHGPR-PBHICJAKSA-N 322.372 1.593 30 40 DDEB N#Cc1cc(NC[C@H](O)CN2CCOCC2)nc2ccccc12 96482669 COEABQPUOITWFA-AWEZNQCLSA-N 312.373 1.211 30 40 DDEB C=CCNC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 96344250 GGMSCZHKZJNSKI-SECBINFHSA-N 302.309 1.357 30 40 DDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1ccc(C)nc1)CCO2 107125135 YROHCXYJDGJFPR-OAGGEKHMSA-N 302.374 1.965 30 40 DDEB O=C1C=CC(=O)C2=C1C1C3=C(C(=O)C=CC3=O)C2c2ccccc21 1572964 FRPOVLNICRIZNA-UHFFFAOYSA-N 314.296 1.890 30 40 DDEB Cc1nnc(S[C@@H](C)C(=O)Nc2ccccc2C#N)nc1O 24754721 TVYKTOYJRFVJDX-VIFPVBQESA-N 315.358 1.877 30 40 DDEB C=CCNC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1 113958645 CMRDIXYRJXNCCC-UHFFFAOYSA-N 308.403 1.528 30 40 DDEB N#Cc1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)c1=O 2438032 LZWKFLBGFCLWMD-GFCCVEGCSA-N 322.324 1.060 30 40 DDEB COC[C@@H](C)n1cc(C(=O)c2ccccc2O)cc(C#N)c1=O 14139415 KFFSBNXMMOSBST-LLVKDONJSA-N 312.325 1.864 30 40 DDEB C#CC[C@H](NC(=O)c1ccc(-c2ccc(C)o2)s1)C(N)=O 97081431 VIQFVSKLWHCZSX-JTQLQIEISA-N 302.355 1.924 30 40 DDEB C=CCNC(=O)c1nn(-c2cccnc2)c2ccccc2c1=O 72332545 RBOQGSJFFAGSTQ-UHFFFAOYSA-N 306.325 1.697 30 40 DDEB CCC(CC)[C@H]1CCN(/C(=N\C)NC[C@@H]2CN(C)CCN2C)C1 88860059 YOTNPOKDAMKTKL-DLBZAZTESA-N 323.529 1.566 30 40 DDEB O=S(=O)(O)CC/N=C/c1cccc(Br)c1O 20813586 SZDWLBMWPBWOTP-IZZDOVSWSA-N 308.153 1.461 30 40 DDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccccn2)[C@@H]1SC 62716340 BSWIQNLHIWTUOO-HNNXBMFYSA-N 320.370 1.587 30 40 DDEB Cc1cc(C)nc([C@@H](C#N)C(=O)CN2CCCCCC2=O)n1 78442051 ASNASGZHEWUGAU-ZDUSSCGKSA-N 300.362 1.672 30 40 DDEB COC(=O)c1ccc(CSc2nc(C)c(C#N)c(N)n2)o1 225891251 GYWNHJJNZIXXGP-UHFFFAOYSA-N 304.331 1.911 30 40 DDEB COc1cccc(C[C@H](C)/N=C(/O)N2CCNC(=O)[C@@H]2C)c1 330695553 DEHZPMPGNXTMNI-RYUDHWBXSA-N 305.378 1.361 30 40 DDEB N#Cc1cccc(N[C@@H]2CO[C@@]3(CCN(c4cnccn4)C3)C2)n1 96219260 ZVULYJSJLPHGPR-YOEHRIQHSA-N 322.372 1.593 30 40 DDEB N#CCN1CCC(CNC(=O)c2[nH]nc3c2CCCC3)CC1 96449632 OAXHZNWFMUSOSD-UHFFFAOYSA-N 301.394 1.254 30 40 DDEB C[C@H](CN1CCN(c2ccccc2)CC1)NC(=O)C(C)(C)C#N 96422424 GFQCZEATKRQZCI-OAHLLOKOSA-N 314.433 1.863 30 40 DDEB C=CCN1C(=O)/C(=C/N[C@H]2CCC[C@H](C)[C@H]2C)C(=O)NC1=S 5988237 RHJBEELGMSBUPV-ODGHMLBWSA-N 321.446 1.714 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(F)cc3)[C@]12C#N 100198909 IQIFVAFWCNUUBH-YUTCNCBUSA-N 300.293 1.260 30 40 DDEB CN(Cc1ccc(C#N)cc1)C1CN(c2ccc3nncn3n2)C1 585592742 PZKKSCHIZYGWBD-UHFFFAOYSA-N 319.372 1.317 30 40 DDEB C[C@H](CNS(=O)(=O)c1ccc(C#N)cc1)CN1CCCC1=O 58197214 PJYLVLUIXCVIAE-GFCCVEGCSA-N 321.402 1.095 30 40 DDEB C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccc(O)cc1O 17066375 IKBBNQASZMRSQT-SXGWCWSVSA-N 324.333 1.939 30 40 DDEB C/C(=N\N=C1/N[C@@H]2CS(=O)(=O)C[C@H]2S1)c1ccccc1 4595331 UFAUHRGKGMEZTM-ZOPJJOQRSA-N 309.416 1.269 30 40 DDEB Cc1nn(-c2ccccc2)c(C)c1/C=N/Nc1nc(=O)c(C)n[nH]1 8834366 HBQXMUNGSYNXNM-RQZCQDPDSA-N 323.360 1.722 30 40 DDEB CCS(=O)(=O)NCCNc1cc(C#N)c2ccccc2n1 72290368 WHAAFTHTWZRXFP-UHFFFAOYSA-N 304.375 1.458 30 40 DDEB CCN(Cc1ccccn1)C(=O)NCCNc1ncccc1C#N 84434152 ATISWKFSDBEQOF-UHFFFAOYSA-N 324.388 1.992 30 40 DDEB C#CCN/C(=N\C1CC1)N(C)CCOc1ccc(OC)cc1 78813545 PETFGVJZRXNREV-UHFFFAOYSA-N 301.390 1.747 30 40 DDEB Cc1cc(C)n(CN2C(=O)c3ccccc3C2=O)c(=O)c1C#N 408600044 SBLKMFPWUIZGNW-UHFFFAOYSA-N 307.309 1.591 30 40 DDEB C/N=C1/S[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C 4492390 ZLKFZHYLGOZPNM-SJHSGFPMSA-N 321.358 1.273 30 40 DDEB C#CCOc1cccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 250631084 CZHONAXCSQKUDW-PEWVUKFTSA-N 320.348 1.840 30 40 DDEB CCOC[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O 252515479 KHXHUKHPWIFVJF-RRFJBIMHSA-N 323.370 1.472 30 40 DDEB O=C1C=CC(=NOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C=C1 3123197 SMKNOCFLFSSLQK-UHFFFAOYSA-N 317.213 1.711 30 40 DDEB C=CCSc1nc(C(C)C)nc2c1c(=O)n(C)c(=O)n2C 4139016 JFWMTNPXEFMMPV-UHFFFAOYSA-N 306.391 1.429 30 40 DDEB CO[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H](C)O1 4991337 BUNJOGJAVQTICZ-CABNGKKXSA-N 316.375 1.211 30 40 DDEB C=CCn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 10104540 UDYPAYYKQOLTMA-UHFFFAOYSA-N 315.377 1.170 30 40 DDEB O=S1(=O)CC[C@@H](/N=C\c2cc(Br)ccc2O)C1 102613674 MHBZGMZGHYDSBA-YRVKEHPISA-N 318.192 1.761 30 40 DDEB C[C@H](C#N)CN(C)[C@H](C)C(=O)N1CCN(c2ccccc2)CC1 106830468 FHQYUDWGYMEQOF-HZPDHXFCSA-N 314.433 1.815 30 40 DDEB C#CCNC(=O)C1=NN(c2ccc(C)c(Cl)c2)C(=O)CC1 44894055 WYBVDKUTAFVBTB-UHFFFAOYSA-N 303.749 1.881 30 40 DDEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCCC[C@@H]1C(=O)O 72280273 BYVCHBJBNKBQON-DGCLKSJQSA-N 302.330 1.791 30 40 DDEB CN([C@@]1(C#N)CCOC1)S(=O)(=O)c1ccc(Cl)s1 95944064 BEZUZYJHZSQIQM-SNVBAGLBSA-N 306.796 1.705 30 40 DDEB C#CCN1CCN(CCCS(=O)(=O)c2ccc(C)cc2)CC1 89268688 ODBABYRLRYDPMB-UHFFFAOYSA-N 320.458 1.410 30 40 DDEB N#Cc1c(F)cccc1N1CCC[C@@H]1C(=O)N1CCOCC1 79052416 PNCSHCUMAFOAAO-OAHLLOKOSA-N 303.337 1.525 30 40 DDEB N#Cc1ccc(C(=O)NCCCc2cnc3ncnn3c2)cc1 225641380 WHRQLCFFXCPNGE-UHFFFAOYSA-N 306.329 1.359 30 40 DDEB CC(C)[C@@H](C#N)N1CCN(C(=O)Cc2ccc(O)cc2)CC1 95416883 IOGQVWLZLHGNJU-MRXNPFEDSA-N 301.390 1.627 30 40 DDEB CN(C)/C(N)=N/CCS(=O)(=O)c1ccc(C(C)(C)C)cc1 252494296 NRINUWBMECEETQ-UHFFFAOYSA-N 311.451 1.634 30 40 DDEB O=C1NC(=S)N=C(O)/C1=N\Nc1ccc(OC(F)F)cc1 6017154 VEFIQUJWXJQDNO-UHFFFAOYSA-N 314.273 1.427 30 40 DDEB N#Cc1ccc(OCC(=O)N2CCN(c3cnccn3)CC2)cc1 11086695 FSEXPRWHZGMRRA-UHFFFAOYSA-N 323.356 1.076 30 40 DDEB CCc1nnc(N/N=C\c2cc(Cl)c(O)c(OC)c2)n1N 59116455 NZRZSJZQGYNLCZ-UUASQNMZSA-N 310.745 1.368 30 40 DDEB C=CCNC(=O)C(=O)c1cccn1-c1ccsc1C(=O)OC 4050389 VSFCCJLQPAKHNU-UHFFFAOYSA-N 318.354 1.810 30 40 DDEB CN(CC(=O)N1CCC[C@@H]1Cn1cccn1)c1ccc(C#N)cn1 71866629 QEOLZMVCIVMCIM-OAHLLOKOSA-N 324.388 1.277 30 40 DDEB C=CC/N=C(\NCCCOC)NCc1ccc(OC)c(OC)c1 75583306 USDVOFHODFZIIQ-UHFFFAOYSA-N 321.421 1.962 30 40 DDEB C#CCN1CCN(C[C@@H](O)COc2cc(C)ccc2Cl)CC1 97373578 UFECWUVEZNSOIT-OAHLLOKOSA-N 322.836 1.639 30 40 DDEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccnnc1)C2 96039640 ADSGCXOHBUNGIC-WBVHZDCISA-N 317.389 1.691 30 40 DDEB N#Cc1c(F)cccc1NCCNC(=O)c1cccc[n+]1[O-] 53469366 XUUSAHCWAZJQCE-UHFFFAOYSA-N 300.293 1.173 30 40 DDEB CCN1CCN(c2ccc(C/N=C(/N)NC(C)C)cn2)CC1 69982789 PEWCHJJJACDBFN-UHFFFAOYSA-N 304.442 1.036 30 40 DDEB N#Cc1ccnc(OCC2CCN([C@H]3CCCNC3=O)CC2)c1 1849458797 RRWLEZQHOIBFBB-HNNXBMFYSA-N 314.389 1.323 30 40 DDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(OC)c1 18066050 ICKDBUYPBMABJL-CQSZACIVSA-N 305.330 1.626 30 40 DDEB CCOC(=O)[C@@H](C#N)[C@@H](c1cccnc1)c1c(O)n[nH]c1C 547224 WLXUWOHHXPASMA-WCQYABFASA-N 300.318 1.654 30 40 DDEB Cc1ccc(S(=O)(=O)O[C@@H]2CS(=O)(=O)C[C@@H]2C)cc1 3156346 AGIBWTHPPUVYSZ-CMPLNLGQSA-N 304.389 1.133 30 40 DDEB C[C@@]1(c2ccco2)NC(=O)N(NC(=O)c2cccc(C#N)c2)C1=O 21552949 PJTFUXDGABOTFB-INIZCTEOSA-N 324.296 1.263 30 40 DDEB N#Cc1cccnc1SCC(=O)Nc1ccccc1C(N)=O 54360570 BCXWCHGPNSRHMP-UHFFFAOYSA-N 312.354 1.783 30 40 DDEB COc1cccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 3029860 YSAZEMNUFDQYFO-UHFFFAOYSA-N 311.341 1.984 30 40 DDEB COC(=O)C1=C(C(C)=O)[C@@H](c2ccc(C)cc2)Nc2nnnn21 1417445 GIKNHHNRVGAPIM-GFCCVEGCSA-N 313.317 1.121 30 40 DDEB Cn1ccc(CN2CCCN(c3ncccc3C#N)CC2)cc1=O 71824890 HDTQWXUOYMLMSO-UHFFFAOYSA-N 323.400 1.364 30 40 DDEB C=CCNC(=O)[C@@H](C)N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 71912062 IGLTZBDCDPZOHQ-NEPJUHHUSA-N 319.365 1.167 30 40 DDEB N#C[C@H](c1ccccc1)N1CCN(C(=O)c2cncc(O)c2)CC1 97143486 TYNKKYHKHSFSJT-QGZVFWFLSA-N 322.368 1.810 30 40 DDEB CC[C@H](CO)N1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 97144989 FSCRKLJYTPOECW-CYBMUJFWSA-N 304.350 1.359 30 40 DDEB N#Cc1ccc(C(=O)NCC(=O)Nc2cccc3[nH]cnc23)cc1 78939473 UCDLCBJCFJZCLW-UHFFFAOYSA-N 319.324 1.803 30 40 DDEB C=CCOC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1 22014997 RRDGPPKUMBLVOD-SNVBAGLBSA-N 314.338 1.315 30 40 DDEB C=CCNS(=O)(=O)c1cc(C)c2c(c1)C(C)(C)C(=O)N2C 71195979 OTKPXSVYJCLTDG-UHFFFAOYSA-N 308.403 1.713 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C=O 225639648 TVPRHHTXUTZCQW-BFHYXJOUSA-N 307.327 1.025 30 40 DDEB CC(C)NC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1 96183588 LPZFWCRWRJGSEL-YESZJQIVSA-N 313.401 1.815 30 40 DDEB COC(=O)C[C@@H]1CCCCN1CC(=O)NC1(C#N)CCCC1 54394773 DYSSTDUREAOVBY-ZDUSSCGKSA-N 307.394 1.357 30 40 DDEB CC(C)NC(=O)[C@@H](C#N)C(=O)c1cnn(-c2ccc(F)cc2)n1 101215784 FCNYXAAMACBYDU-LBPRGKRZSA-N 315.308 1.253 30 40 DDEB N#C[C@@H]1CN(C(=O)NCCCn2ccc3ccccc32)CCO1 106327399 DIQHTLPGFHYWIG-OAHLLOKOSA-N 312.373 1.965 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC[C@H]1CCCO1 23183206 XTCMMNQOIWCSOH-CYBMUJFWSA-N 317.389 1.481 30 40 DDEB C=C(C)CN1CC[C@H](N(Cc2nnc(C3CC3)n2C)C(C)=O)C1 89914041 WVCLBJICKPDBCP-HNNXBMFYSA-N 317.437 1.691 30 40 DDEB Cc1noc([C@@H](C)N2CCN(C[C@@H](C#N)CCC#N)CC2)n1 69871985 GZDZACWPGZYSKW-TZMCWYRMSA-N 302.382 1.500 30 40 DDEB C[C@](C#N)(NC(=O)COc1ccc(-c2nnco2)cc1)C1CC1 6177958 OQTRMBXHIDUXJG-MRXNPFEDSA-N 312.329 1.924 30 40 DDEB C[C@@H](O)C[C@H]1COCCN1C(=O)NCC#Cc1ccccc1 97161944 JGBDXSFJXXYYBW-ZBFHGGJFSA-N 302.374 1.219 30 40 DDEB C[C@@H]1Cc2cc(S(=O)(=O)N(C)CC#N)cc(Cl)c2O1 95939304 VZQNTBHTCJXMFT-MRVPVSSYSA-N 300.767 1.807 30 40 DDEB C=CC/N=C(/NCCN(C)C1CC1)N(C)Cc1cnn(C)c1 89755695 FQBHCDDJWZAEJN-UHFFFAOYSA-N 304.442 1.078 30 40 DDEB C=C(Cl)CS(=O)(=O)NC1(C(=O)NCC2CC2)CCCC1 195578813 FGOFRYVGYCGALR-UHFFFAOYSA-N 320.842 1.497 30 40 DDEB N#C[C@H](C(=O)c1ccc(Br)o1)C(=O)N1CCCC1 100871121 HJASXRARZCYMBF-MRVPVSSYSA-N 311.135 1.987 30 40 DDEB N#Cc1ccc(S(=O)(=O)N(CCN)Cc2ccccc2)cc1 191928710 PDQCOHNQSHGEHH-UHFFFAOYSA-N 315.398 1.708 30 40 DDEB C=CCn1cc(CN2CCn3c(CO)nnc3C2)c2ccccc21 12344277 FZRXQZHTTHGEHW-UHFFFAOYSA-N 323.400 1.927 30 40 DDEB C/C(=N\Nc1cc(N2CCOCC2)ncn1)c1ccc(O)cc1 19228481 BWFBNAGPPJNPNJ-XDHOZWIPSA-N 313.361 1.855 30 40 DDEB CO[C@]1(C)[C@H](O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)[C@@H]1O 31156855 BYGXUUOADNRIED-IXDOHACOSA-N 322.357 1.371 30 40 DDEB biogenic,in-vitro CN(C)CCN(C[C@H]1CCCO1)C(=O)c1cccc(C#N)c1 69382091 PYDGBHJRFLWWLA-MRXNPFEDSA-N 301.390 1.741 30 40 DDEB CCCCCCCCN(CCOCCO)CCOCCO 100071524 BBLLNWPZRQWZSP-UHFFFAOYSA-N 305.459 1.667 30 40 DDEB CN/C(=N\CCCN1CCOCC1)NCc1ccccc1F 72271904 FLRYVRBDBMIFBJ-UHFFFAOYSA-N 308.401 1.213 30 40 DDEB CC(C)c1nc([C@@H]2CCCN2CC(=O)N(C)CCC#N)no1 75581735 LMLIYKGIXFHQEF-LBPRGKRZSA-N 305.382 1.702 30 40 DDEB CCNC(=NCCCN1C(=O)COc2ccccc21)NCC 97212636 PDMOBRQOROONQA-UHFFFAOYSA-N 304.394 1.377 30 40 DDEB N#CCS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 27664291 XELOQMJNRVPTOX-UHFFFAOYSA-N 308.344 1.088 30 40 DDEB CC1=C(C)C[C@@H](C(=O)NS(=O)(=O)c2cncc(C#N)c2)CC1 408496117 GHKUZEXECGAWTO-ZDUSSCGKSA-N 319.386 1.895 30 40 DDEB O=c1[nH]ncc(N/N=C\c2ccc(O)c([N+](=O)[O-])c2)c1Cl 85902806 WUVOGTSGMTVCGA-PQMHYQBVSA-N 309.669 1.483 30 40 DDEB N#Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2F)nc1 97376625 CJNITVWVVVEKEW-CYBMUJFWSA-N 317.295 1.565 30 40 DDEB CNC(=O)C[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21 585095147 FHKDSVBSEYCIAS-HNNXBMFYSA-N 323.356 1.088 30 40 DDEB CC(=O)N1CCN(c2ncc(Br)cc2C#N)CC1 217266006 NLXWLIODGIROKT-UHFFFAOYSA-N 309.167 1.384 30 40 DDEB CC(=O)O[C@@]1(C#N)C[C@@H]2O[C@H]1[C@H]1N=NN(C(=O)OC(C)(C)C)[C@H]21 5712085 IELUVYFANJILHH-GRZGAGJTSA-N 322.321 1.338 30 40 DDEB C=CCN1CCOCC2(CCN(C(=O)CC3(O)CCC3)CC2)C1 2056214954 MMXZIYYGMUNYJD-UHFFFAOYSA-N 322.449 1.419 30 40 DDEB CN(C)c1ncccc1CNS(=O)(=O)c1ccc(C#N)cc1 32437929 QLSPEXMWAZYNRX-UHFFFAOYSA-N 316.386 1.498 30 40 DDEB CCN1C(=O)/C(=N/N2C(=O)CSC2=S)c2ccccc21 33406662 OAIPYZBOCRVOHL-SDNWHVSQSA-N 305.384 1.618 30 40 DDEB CN1C(=O)C(=Cc2cn(CC#N)c3ccccc23)C(=O)N(C)C1=O 4123205 SUARZUOPOCWFDG-UHFFFAOYSA-N 322.324 1.599 30 40 DDEB C=CCN(CC1CCCCC1)C(=O)CN(C)S(C)(=O)=O 71899790 JZOKEBXJEGZMQU-UHFFFAOYSA-N 302.440 1.473 30 40 DDEB C#CCNC(=O)c1ncc(Br)cc1Br 97115890 BBWCNPIMFOWWRI-UHFFFAOYSA-N 317.968 1.970 30 40 DDEB C=CCN(Cc1nnc(C2CC2)n1C)S(=O)(=O)C(C)(C)C 95939566 FVMDKCJWXMUHNE-UHFFFAOYSA-N 312.439 1.809 30 40 DDEB N/C(Cc1cccc(Br)c1)=N/O[C@@H]1CCNC1=O 95971792 MRAVHZYZSLOJBT-SNVBAGLBSA-N 312.167 1.169 30 40 DDEB CN(C)C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)Cc2nccn2C1 96188261 YOYRSSAMGLFVKM-HNNXBMFYSA-N 323.400 1.589 30 40 DDEB COc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N1CCOCC1 585656242 DKOXWIYINRODLM-UHFFFAOYSA-N 320.198 1.226 30 40 DDEB C/C(=N\CCN1CCOCC1)c1cc2ccccc2oc1=O 19203369 OTZKWMKLZISFDQ-QGOAFFKASA-N 300.358 1.934 30 40 DDEB C=CCNC(=O)N1C[C@H]2CCC[C@]2(COc2ncc(F)cn2)C1 1888870122 YDTKMQWXYYULHN-MLGOLLRUSA-N 320.368 1.992 30 40 DDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C)cc1)OC 813439 LYTRZNJNRYYYMK-HNNXBMFYSA-N 319.357 1.898 30 40 DDEB CCS(=O)(=O)N1CCN(C(=O)Nc2cccc(C#N)c2)CC1 52135421 JHLPQSYARJZLGF-UHFFFAOYSA-N 322.390 1.057 30 40 DDEB C=CCNC(=O)CCc1ccc(S(=O)(=O)NCCC)cc1 6880227 LAHODBDINGQVLB-UHFFFAOYSA-N 310.419 1.610 30 40 DDEB N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 100037885 QGJUIPDUBHWZPV-WBPGIGPISA-N 315.417 1.158 30 40 DDEB fda COc1cc2c(cc1NC(=O)C[N+]1(C)CCOCC1)O[C@H](C)C2 1752001 DAQXPURFULEAOM-GFCCVEGCSA-O 321.397 1.434 30 40 DDEB N#Cc1ccc(OCC(=O)OCC(=O)NCc2ccccc2)cc1 3240234 IWRCKXMSYHZYSI-UHFFFAOYSA-N 324.336 1.797 30 40 DDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 48343716 ANHJDMKHAHUQLX-ZDUSSCGKSA-N 316.361 1.251 30 40 DDEB CCCCOc1ccc(/C=N/Nc2cn[nH]c(=O)n2)cc1OC 4370234 GQTLZARZEKDVKJ-CXUHLZMHSA-N 317.349 1.798 30 40 DDEB N#Cc1cc(S(N)(=O)=O)ccc1NCCc1cccs1 71893811 RIRWSYWPMMNDTF-UHFFFAOYSA-N 307.400 1.922 30 40 DDEB Cc1cc([C@@H]2CCCN(CC(=O)NC3(C#N)CCCC3)C2)n[nH]1 84110918 LILXDMRTJHGSMF-CQSZACIVSA-N 315.421 1.850 30 40 DDEB CC/N=C(/NCCCOCC1CC1)NCCc1ccccn1 72283448 FPXZJQGBSPODOM-UHFFFAOYSA-N 304.438 1.996 30 40 DDEB CSc1nc2n(n1)[C@H](c1ccnn1C)C1=C(CCCC1=O)N2 20607185 IYQUXMLESSDVJE-GFCCVEGCSA-N 316.390 1.756 30 40 DDEB COc1ccc(/C=N/n2c(C)nnc2SCC(N)=O)cc1 27526141 DUPPLVOLZUFEOF-VIZOYTHASA-N 305.363 1.055 30 40 DDEB Cc1cc(N2CCC[C@@H](S(=O)(=O)N(C)C)C2)c(C#N)cn1 521395864 KLODMLZKIGBRBL-CYBMUJFWSA-N 308.407 1.122 30 40 DDEB N/C(=N/Cc1ccc(Br)s1)N1CCOCC1 225547296 YUVJHJQJEWDIIM-UHFFFAOYSA-N 304.213 1.658 30 40 DDEB C=CCN1C(=O)CCC12CCN(C(=O)c1cnn(C)c1)CC2 96228082 LOLBVPDNRJZEMB-UHFFFAOYSA-N 302.378 1.203 30 40 DDEB N#CCCCn1nnc([C@@H](NC(=O)c2ccccc2)C2CC2)n1 96410938 IQUUMBFLDKFWJD-AWEZNQCLSA-N 310.361 1.858 30 40 DDEB CCCCCCCCCS[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 584578386 HICSQFRUQXWIGI-RMEBNNNOSA-N 322.467 1.270 30 40 DDEB Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NS(C)(=O)=O 404913918 OOJFIWYTQYSCPH-UHFFFAOYSA-N 311.212 1.666 30 40 DDEB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)Cn1cc(C#N)ccc1=O 521395021 QMZBNLZJIISLDP-YPMHNXCESA-N 316.361 1.124 30 40 DDEB CSc1ncc(C#N)c(N2CCC[C@H](NC(=O)C3CC3)C2)n1 1889071933 YBANKIRISROEAP-LBPRGKRZSA-N 317.418 1.565 30 40 DDEB CN(c1ccnc(C2CC2)n1)C1CN(c2nccnc2C#N)C1 1776008748 OSFKRPADQXIWHT-UHFFFAOYSA-N 307.361 1.341 30 40 DDEB O=C(NC1CCCCC1)ON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 103974246 FXKCSAUQSFLLLA-UKJIMTQDSA-N 304.346 1.767 30 40 DDEB Cc1nc(C/C(N)=N/OCc2ccc(C(N)=O)cc2)cs1 54390982 WNCXKVNYBXTUTB-UHFFFAOYSA-N 304.375 1.582 30 40 DDEB CCO[C@H]1C[C@H]1/C(O)=N/S(=O)(=O)Cc1ccccc1C#N 69550158 DWSKIWNZVITAFA-OLZOCXBDSA-N 308.359 1.770 30 40 DDEB C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1ccc(C#N)cc1)CS2 12923922 WXPPGQASFZFEFJ-SWLSCSKDSA-N 301.371 1.951 30 40 DDEB Cn1cc(CN2CCCN(C(=O)c3cccc(C#N)c3)CC2)cn1 69630580 IXTUVXHAZXCWOC-UHFFFAOYSA-N 323.400 1.640 30 40 DDEB CCN(CC)c1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1 3946835 CUTXRCVLFVYWNF-MHWRWJLKSA-N 300.366 1.766 30 40 DDEB COc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(OC)c1 18173042 GNZNPBWUFBDQNO-UHFFFAOYSA-N 301.302 1.576 30 40 DDEB N/C(CS(=O)(=O)c1ccccc1)=N\OC(=O)c1cccs1 6241463 ZVUUGHJMSAXFOO-UHFFFAOYSA-N 324.383 1.651 30 40 DDEB C=CCn1c(SCC(=O)N2CCNC2=O)nc2ccccc21 4492776 CDRKWFJBWNOQTH-UHFFFAOYSA-N 316.386 1.866 30 40 DDEB CCn1ncc2c1CCC[C@H]2N[C@@H](C)C(=O)N(C)CCC#N 76046980 AFNKGTJTSGOJBU-GXTWGEPZSA-N 303.410 1.631 30 40 DDEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1cncc(C)c1 96041339 CMVIHUDROZKOIL-JYJNAYRXSA-N 302.374 1.965 30 40 DDEB NC(=O)COc1ccc(/C=N/Cc2ccc(C(=O)O)cc2)cc1 165489337 HWKYFTZKHODCCN-VXLYETTFSA-N 312.325 1.868 30 40 DDEB CC(=O)/N=C(/C)C[C@]1(OC(C)=O)C(=O)N(C)c2ccccc21 381048 JVQQYQPAGTWRNQ-FNTDYBJHSA-N 302.330 1.819 30 40 DDEB CCCCCCCC[C@@H]1C(=O)O[C@H](C(=O)O)[C@]1(O)C(=O)O 253408812 YTGLTAKRHYYKCI-RULNRJAQSA-N 302.323 1.179 30 40 DDEB biogenic,in-vitro CCS[C@H]1C(C(=O)c2ccccn2)=C(CC(=O)O)C(=O)N1C 62716298 FKBPNTFUNVXEFG-HNNXBMFYSA-N 320.370 1.587 30 40 DDEB CC(=O)N[C@@H](CC(=O)/N=C1/N=C(O)CN1)c1ccc(Cl)cc1 58161339 CSASAOVPCYGWFT-NSHDSACASA-N 322.752 1.350 30 40 DDEB C=CCN/C(=N\[C@@H](C)c1ccccc1)NCCNS(C)(=O)=O 78751821 LLWHMJXUEDLBLR-ZDUSSCGKSA-N 324.450 1.018 30 40 DDEB C[C@@H]1CN(C(=O)CN(CCC#N)Cc2ccccn2)C[C@@H](C)O1 79020229 YVGKTPQBMBMQQO-HUUCEWRRSA-N 316.405 1.433 30 40 DDEB CCOC(=O)NCCC(=O)[C@H](C#N)c1nc2ccccc2[nH]1 48813424 UBWXTYZNDWXAAF-JTQLQIEISA-N 300.318 1.875 30 40 DDEB CCN(C[C@H](C)C(=O)OC)S(=O)(=O)c1cccc(C#N)c1 65493859 LCCHECJIHYZFRE-NSHDSACASA-N 310.375 1.378 30 40 DDEB Cc1ccccc1-c1nnn(CC(=O)N[C@@](C)(C#N)C(C)C)n1 5326851 UBVYFAPPAWKGAH-INIZCTEOSA-N 312.377 1.703 30 40 DDEB COc1cc(/C=N/[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 16742623 MTUALHLSMGIVBV-UXYFDLPDSA-N 313.375 1.318 30 40 DDEB Cc1nc(/N=C(\O)CNC(=O)c2cc(F)cc(F)c2)n(C)n1 97375934 IXUPHLWNTJTWNU-UHFFFAOYSA-N 309.276 1.420 30 40 DDEB Cc1ccc(N(C)S(=O)(=O)c2cc(C#N)ccc2C)nn1 194976910 WVNBRHPPHGLQAC-UHFFFAOYSA-N 302.359 1.790 30 40 DDEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(O)c1 12484644 JQSGFXOKFQECAT-AWEZNQCLSA-N 305.330 1.713 30 40 DDEB COc1cccc(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)c1 42304056 MMHNHRQLVNGMNJ-UHFFFAOYSA-N 316.338 1.686 30 40 DDEB CC[C@H]1C(=O)NCCN1Cc1nnc(-c2ccc(C#N)cc2)o1 75751519 VZEKZFPXIZVEIZ-ZDUSSCGKSA-N 311.345 1.319 30 40 DDEB CC(C)N(C(=O)C12[C@@H]3C4[C@@H]1[C@@H]1C4(C#N)[C@@H]3C12C(=O)O)C(C)C 103011443 RNMJLDBYHNJYLB-OROUYZJTSA-N 300.358 1.348 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)CCNS(=O)(=O)c1ccccc1 58393967 ALGHUXIRAHWJBS-CYBMUJFWSA-N 323.418 1.363 30 40 DDEB N#Cc1cnn2c(C(=O)O)cc(-c3ccc4c(c3)OCO4)nc12 36615734 RPIMVFIFEXJCOR-UHFFFAOYSA-N 308.253 1.695 30 40 DDEB N#Cc1c(Cl)nsc1NCCC(=O)N1CCOCC1 48555273 SHHYTHANNUYXIU-UHFFFAOYSA-N 300.771 1.329 30 40 DDEB NS(=O)(=O)Cc1ccc(NC(=O)C#Cc2ccccc2)cc1 80289215 LXZGCFISIYEWHY-UHFFFAOYSA-N 314.366 1.465 30 40 DDEB O=C1C[C@H](/C(O)=N/c2ncn[nH]2)CN1Cc1ccc(F)cc1 31809413 RDYGNXUOYLTQIR-JTQLQIEISA-N 303.297 1.581 30 40 DDEB C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1ccc(OC)cc1 72242106 ZKDYBJUKQRJDRY-GDBMZVCRSA-N 302.374 1.907 30 40 DDEB N#Cc1ncn(CC(=O)N2CC[C@]3(CCc4ccccc4O3)C2)n1 562343652 GIGNJERMSSRIAO-QGZVFWFLSA-N 323.356 1.146 30 40 DDEB CNC(=O)N1CCN(N=C/C=C\c2ccc([N+](=O)[O-])o2)C1=O 299888306 DRQWDMBSZHZAGN-XLNBGNRJSA-N 307.266 1.264 30 40 DDEB N#Cc1ccsc1NC(=O)CN1CCC[C@@H]1Cn1cccn1 69741759 FUWPVDDBNFZZKT-CYBMUJFWSA-N 315.402 1.919 30 40 DDEB COc1ccc(CNC(=O)NCC#CCN2CCCC2)cc1 75164687 TXLWGDPEAQCSGB-UHFFFAOYSA-N 301.390 1.594 30 40 DDEB CCNC(=S)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O 6205745 BHIKKQASRJJMRW-WLRTZDKTSA-N 302.743 1.772 30 40 DDEB N#Cc1ccc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@H]3C2)nc1 2086964117 MEBHOJZHZGFVRW-HZPDHXFCSA-N 316.368 1.793 30 40 DDEB COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)O)c1 34955 CDSRCLKNDCXPDM-ZDUSSCGKSA-N 305.286 1.064 30 40 DDEB C/N=C1/S[C@H](C(=O)Nc2cccc(C(=O)O)c2)CC(=O)N1C 18087931 VKSLNIKNVAIGTN-SJHSGFPMSA-N 321.358 1.273 30 40 DDEB N#C[C@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 4631433 SYOKIDBDQMKNDQ-AUPQCFOMSA-N 303.406 1.174 30 40 DDEB in-man CC(=O)/N=C(/C)C[C@@]1(OC(C)=O)C(=O)N(C)c2ccccc21 4907038 JVQQYQPAGTWRNQ-IUPCOXQMSA-N 302.330 1.819 30 40 DDEB C=CCNC(=O)[C@@H](C)N(C)Cc1ccc(C(=O)NC2CC2)cc1 32804171 YSPSIZJLZWDMND-CYBMUJFWSA-N 315.417 1.701 30 40 DDEB Cn1c(N[C@H]2CCCc3ccccc32)c(C#N)c(=O)n(C)c1=O 44893268 YALSPADPJGPODQ-AWEZNQCLSA-N 310.357 1.445 30 40 DDEB N#CCCCCS(=O)(=O)NCc1ccc(-n2cccn2)cc1 65521548 ZMVVJTMEVHSILQ-UHFFFAOYSA-N 318.402 1.986 30 40 DDEB C/C(=N/CCO)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O 5318123 WOEDNBQSZVHFKK-DHDCSXOGSA-N 304.306 1.184 30 40 DDEB CCS[C@H]1C(C(=O)c2cccnc2)=C(CC(=O)O)C(=O)N1C 62716300 ODORYRXNNLMBGR-HNNXBMFYSA-N 320.370 1.587 30 40 DDEB C#CC[C@@H](NC(=O)[C@@H](C)c1ccc(Br)cc1)C(N)=O 97032283 ZAZRWYXFEAQRKV-JOYOIKCWSA-N 323.190 1.546 30 40 DDEB COc1cccc(F)c1C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O 96429866 VCDVRRBJQQHPCP-BQYQJAHWSA-N 318.304 1.128 30 40 DDEB N#Cc1ccc(NCC(=O)N2CC[C@H](c3cc(O)n[nH]3)C2)cc1 585140396 CXBZHLRENGGIGB-LBPRGKRZSA-N 311.345 1.415 30 40 DDEB C#CCN(CC(=O)N[C@@](C)(C#N)C1CC1)Cc1cccc(C)n1 76089910 DVSSDLIZPHNJRS-SFHVURJKSA-N 310.401 1.634 30 40 DDEB N#Cc1ccccc1OCC(=O)N1CCC2(CC1)OCCO2 24995084 YPSXNTODJNPWMR-UHFFFAOYSA-N 302.330 1.303 30 40 DDEB CNC(=O)NC(=O)CCSc1nc2c(c(C)c1C#N)CCC2 58369864 JFIGUHNRCWFEBT-UHFFFAOYSA-N 318.402 1.688 30 40 DDEB Cn1ccnc1CN1CCCN(C(=O)c2ccc(C#N)cc2)CC1 69951567 YDPRGZYBBTVNGE-UHFFFAOYSA-N 323.400 1.640 30 40 DDEB C[C@H]1CN(C(=O)Cc2noc(C3(C#N)CCCC3)n2)CCO1 95450939 GBQBKTOMXMOLSM-NSHDSACASA-N 304.350 1.195 30 40 DDEB C=CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OCC)cc1 408588214 CYDNPGDSNUBGDR-NSHDSACASA-N 312.391 1.054 30 40 DDEB C#CCCN1CCN(C(=O)c2ccccc2-n2ccnn2)CC1 97372629 IDGJBXJUUASJDQ-UHFFFAOYSA-N 309.373 1.048 30 40 DDEB Cc1cc(C)c(C#N)c(N2CCO[C@H](C(=O)N3CCCC3)C2)n1 1889096262 PSVSHLHCLOZVIR-HNNXBMFYSA-N 314.389 1.398 30 40 DDEB C=CCn1nc(Oc2nc(NCC)nc(NCC)n2)ccc1=O 27679512 HMYVHBASVDMZEG-UHFFFAOYSA-N 317.353 1.270 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)N1CCN(C(C)C)CC1 47446720 WVIRMLFFDQSEHC-UHFFFAOYSA-N 317.389 1.498 30 40 DDEB Cc1c(CO/N=C(/N)CN2CCOCC2)cccc1[N+](=O)[O-] 78639892 QOHLOOBLXFRHTI-UHFFFAOYSA-N 308.338 1.024 30 40 DDEB C=CCO[C@@H](C)C(=O)N[C@H](c1ccccc1)c1n[nH]c(C)n1 69972291 IDNZUHNTNNNXLQ-SMDDNHRTSA-N 300.362 1.910 30 40 DDEB Cc1nnc(N/N=C/c2cc(C)n(CC(C)C)c2C)[nH]c1=O 6210859 RUUSAROVRSJTMX-FRKPEAEDSA-N 302.382 1.994 30 40 DDEB c1ccc(CN/C(=N\C2CC2)NCCN2CCOCC2)cc1 95350504 TTYZHSUCDAVVSV-UHFFFAOYSA-N 302.422 1.216 30 40 DDEB CC(C)S(=O)(=O)CCN(C)c1ccc([N+](=O)[O-])c(C#N)c1 95944358 CGNNZHSUHNJCIK-UHFFFAOYSA-N 311.363 1.726 30 40 DDEB CCOC(=O)C(=O)/C(=C/c1ccc(OC)cc1)C(=O)OCC 44018829 GLEFFBRKLPMZFG-RAXLEYEMSA-N 306.314 1.774 30 40 DDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1 40116214 MGPSBPIAKKOJQX-UHFFFAOYSA-N 301.324 1.587 30 40 DDEB N#CC1(C(=O)N2C[C@H]3CCN(Cc4cccnc4)C(=O)[C@@H]3C2)CC1 96082013 ZYCIPKIJDFXILP-HUUCEWRRSA-N 324.384 1.192 30 40 DDEB N#CC1(C(=O)N2C[C@H]3C(=O)N(Cc4cccnc4)CC[C@H]3C2)CC1 96082014 ZYCIPKIJDFXILP-LSDHHAIUSA-N 324.384 1.192 30 40 DDEB C[C@@]1(C(=O)NC(=S)/N=C2/NCCS2)CC1(Cl)Cl 5783362 KUVZJCAWDNYXBZ-QMMMGPOBSA-N 312.247 1.664 30 40 DDEB CCN1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 101314871 JOKLLMAZSZIUCK-KIXLWSODSA-N 304.437 1.149 30 40 DDEB CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(Cl)cc1 101683283 JTIYCQPAQPWHHP-QBFSEMIESA-N 318.807 1.980 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CN2CCCC2)cc1 58343339 RXQVBVGNPLKFIH-OAHLLOKOSA-N 319.430 1.807 30 40 DDEB CC[C@]1(C)NC(=O)N(/N=C/c2ccc(NC(C)=O)cc2)C1=O 3527547 ZFNDYNGHHCTTQP-WNLSXJKCSA-N 302.334 1.699 30 40 DDEB CCOC(=O)NC(=O)/C(=N\Nc1ccc(F)cc1F)C(C)=O 13395185 GSLVVRBEBZFAOE-WQRHYEAKSA-N 313.260 1.594 30 40 DDEB N#Cc1ncn(CC(=O)N2CCS[C@H]2c2ccccc2F)n1 14144342 SRSUPGQZKNGEAJ-AWEZNQCLSA-N 317.349 1.563 30 40 DDEB COc1cc(/C=C/C(=O)O[C@@H]2CCOC2=O)ccc1OCC#N 8040297 QTQJGNCTAWIHAP-MASHWEEQSA-N 317.297 1.469 30 40 DDEB C[S@@](=O)C[C@@H](NC(=O)c1ccc(C#N)cn1)c1ccccc1 83990084 FNFVAIGMRZZVHH-QRQCRPRQSA-N 313.382 1.803 30 40 DDEB CC[C@@H]1CN(Cc2ccc(F)cc2C#N)CCN1C[C@@H](C)O 72279819 WEWPCIMYFUJOKN-CXAGYDPISA-N 305.397 1.974 30 40 DDEB N#Cc1ncn(C[C@H](O)COc2cc(Cl)ccc2Cl)n1 95974811 FPDQMHSDXQCAAH-VIFPVBQESA-N 313.144 1.896 30 40 DDEB CCOC(=O)[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217996044 HWZBNKSKORMJGQ-WCQYABFASA-N 313.762 1.959 30 40 DDEB Cc1nonc1Cn1cc(C#N)c(I)n1 521395105 JEPPIZZJFAXZFG-UHFFFAOYSA-N 315.074 1.099 30 40 DDEB CC(C)(C)[S@](=O)CCNC(=O)NCc1cccc(C#N)c1 96408758 DBYLNDUDJXWOFD-NRFANRHFSA-N 307.419 1.905 30 40 DDEB N#Cc1nccnc1N1C[C@H]2[C@@H](C1)OCCN2Cc1ccccc1 96469752 OQPAMLSYGFXFAJ-DLBZAZTESA-N 321.384 1.438 30 40 DDEB C=CCN1CC[C@]2(CN(C(=O)CC3(O)CCC3)C[C@H]2C)C1=O 1614935136 PMFNIVYSHRNXGJ-CXAGYDPISA-N 306.406 1.175 30 40 DDEB C/N=C1/S[C@@H](CC(=O)Nc2ccccc2OC)C(=O)N1C 100865905 BQLMIXRGGPNMEV-AKCBPTIMSA-N 307.375 1.583 30 40 DDEB Cc1cccc(OCC(=O)N2CCN(CCC#N)CC2)c1C 30155278 DSSHJFSFOCMWCF-UHFFFAOYSA-N 301.390 1.740 30 40 DDEB COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1CCC(=O)O 4993162 BRTLFKFCMIXWEJ-AWEZNQCLSA-N 319.313 1.454 30 40 DDEB CCOC(=O)c1ccc(S(=O)(=O)N(C)C[C@@H](C)C#N)cc1 32927628 KVPSCCCGELLHHS-NSHDSACASA-N 310.375 1.643 30 40 DDEB C[C@H](C#N)On1c(S[C@H](C)C#N)nc2ccccc2c1=O 529565 AEMHDWSJCHFJSF-NXEZZACHSA-N 300.343 1.741 30 40 DDEB N#Cc1ccc(F)c(CNC(=O)N[C@@H]2CCCCNC2=O)c1 76066443 VDGUSGXAJLAVEW-CYBMUJFWSA-N 304.325 1.165 30 40 DDEB CC(C)N1CC[C@H](CNC(=O)CN(C)c2ccc(C#N)cn2)C1 69452139 BLGMUPSPKMBQCJ-OAHLLOKOSA-N 315.421 1.236 30 40 DDEB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCC#N)cc1 6104149 CUVMNMFWGAUHSG-GFCCVEGCSA-N 322.386 1.930 30 40 DDEB CC1CCN(C(=O)CO/N=C(/N)c2ccc(N(C)C)cc2)CC1 79863468 MKOOGMKHBFAZSV-UHFFFAOYSA-N 318.421 1.648 30 40 DDEB C/N=C(/NCc1noc(C)n1)N(C)CCOc1ccccc1C 88924892 NZPKXWWDQUSUSQ-UHFFFAOYSA-N 317.393 1.773 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)NCCCc2nc(C)no2)c1 77837539 RCVPENZKJKTJSJ-UHFFFAOYSA-N 312.329 1.047 30 40 DDEB COc1cc(/C=N\N2C(=O)CSC2=S)cc(OC)c1O 96686828 XFVYXSWIGSSHFD-ACAGNQJTSA-N 312.372 1.604 30 40 DDEB C=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccccc1 96184348 QHPIRXWQNLTBPM-JKSUJKDBSA-N 306.431 1.851 30 40 DDEB C[C@H]1C[C@@](O)(C#C[C@@]2(O)C[C@@H](C)N(C)C[C@@H]2C)[C@H](C)CN1C 248164524 ZBZQUXUOLGJMQY-XFZGEKFBSA-N 308.466 1.172 30 40 DDEB C[N+](C)=C1C=CC(S(=O)(=O)/N=C(\O)OC(C)(C)C)C=C1 201791089 TWDNCYPSCVKUHU-UHFFFAOYSA-O 301.388 1.253 30 40 DDEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(NC)c([N+](=O)[O-])c2)C1=O 33045787 IMCUSSVDBOEJKI-UVYNJXETSA-N 319.321 1.691 30 40 DDEB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1C 56352 ARDLXJPTRUMTTH-UHFFFAOYSA-N 313.313 1.598 30 40 DDEB COc1ccc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc1O 147745 YBTMKSHPUXZTGN-CQSZACIVSA-N 300.318 1.870 30 40 DDEB N/C(=N\OCc1ccc(Cl)cc1Cl)c1nonc1N 4712822 ZBDHBQPNHRATMX-UHFFFAOYSA-N 302.121 1.796 30 40 DDEB C[C@@H](C#N)Sc1nc2ccccc2c(=O)n1O[C@H](C)C#N 529563 AEMHDWSJCHFJSF-ZJUUUORDSA-N 300.343 1.741 30 40 DDEB N#Cc1ccsc1NC(=O)CN1CCCC[C@H]1C1OCCO1 69310269 GRDWCXYGQSPPAW-LBPRGKRZSA-N 321.402 1.786 30 40 DDEB C[C@@H](C#N)CN(C)CC(=O)N1CCN(c2ccccc2)CC1 71824926 ZMWVPGCTWWYFQU-HNNXBMFYSA-N 300.406 1.427 30 40 DDEB CC(C)n1cc(C#N)c(NC(=O)N[C@H](C)c2cnn(C)c2)n1 95434536 BTRNMCFUBZDAHK-SNVBAGLBSA-N 301.354 1.952 30 40 DDEB C/C(=N\NS(=O)(=O)c1ccccc1)c1cc(O)ccc1O 409118361 QDUGSMIWINCQNS-XNTDXEJSSA-N 306.343 1.800 30 40 DDEB C/N=C(/NC)N[C@@H]1CCN(c2ccc(Br)cc2)C1 95351508 MWHNLRXTFMWETE-LLVKDONJSA-N 311.227 1.823 30 40 DDEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(C(N)=O)cc1 100149712 VSHKFMHCCUOBJQ-HMMYKYKNSA-N 321.340 1.976 30 40 DDEB C=CCNC(=S)Nc1cc(OC)c(OC)cc1C(=O)OC 2296378 UVTGJLITIZISPJ-UHFFFAOYSA-N 310.375 1.963 30 40 DDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@@H]1c1ccc(O)c(OC)c1 102805304 JIXIHUAQPBKNEP-SSUFTNFISA-N 321.329 1.332 30 40 DDEB C=CCNC(=O)CN1CCN([C@@H](C)c2cccc(OC)c2)CC1 69702218 OPIGJMCFMUDECK-HNNXBMFYSA-N 317.433 1.676 30 40 DDEB CCc1nnsc1C(=O)NCCNc1ccc(C#N)cn1 24931890 FUMUSVLUWDRKJY-UHFFFAOYSA-N 302.363 1.209 30 40 DDEB N#Cc1nc(NC(=O)c2cnn(-c3ccccc3)c2)[nH]c1C#N 12544332 NFHYWLJMMNONJB-UHFFFAOYSA-N 303.285 1.591 30 40 DDEB CCOC(=O)CNC(=O)CSc1nc(C)cc(C)c1C#N 1762729 OOFNCUIRIHHTQK-UHFFFAOYSA-N 307.375 1.342 30 40 DDEB N#Cc1c(C[n+]2ccccc2)cc(=O)n2c1[nH]c1ccccc12 3318621 XEKXTSRRIUKABS-UHFFFAOYSA-O 301.329 1.988 30 40 DDEB COC(=O)N(C)C/C(O)=N/S(=O)(=O)c1ccc(C)c(C)c1 48474632 UDRFBWZVTIQLOD-UHFFFAOYSA-N 314.363 1.647 30 40 DDEB CC(C)(C)NC(=O)CN1CCCN(c2ccc(C#N)cn2)CC1 13006328 KEXGDQTYWVDYFJ-UHFFFAOYSA-N 315.421 1.380 30 40 DDEB N#Cc1ccc(NC(=O)NCCN2CCOCC2)cc1Cl 69383363 MYPYLDKTEHPFSC-UHFFFAOYSA-N 308.769 1.665 30 40 DDEB C[C@@H](C#N)CN(C)C(=O)[C@H]1CN(Cc2ccccc2)CCO1 84638216 ASZILQGNQLIAMU-GOEBONIOSA-N 301.390 1.505 30 40 DDEB C/N=C(/NCc1ccccc1N(C)CCOC)N[C@H]1C[C@H]1C 95964946 GGEYDVMQKRVEEQ-HIFRSBDPSA-N 304.438 1.843 30 40 DDEB C#CCN1C(=O)[C@]2(CC(O)=Nc3[nH]ncc32)c2cc(C)ccc21 31810031 DPVOFVHAMGSGFI-QGZVFWFLSA-N 306.325 1.976 30 40 DDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)Cc2ccccc2)C1 225799389 UXJGATNSQPWEEZ-AWEZNQCLSA-N 308.341 1.571 30 40 DDEB CNC(=S)NN=Cc1cc2c(cc1Br)OCO2 254622910 AVNUCJTXJWBKJN-UHFFFAOYSA-N 316.180 1.606 30 40 DDEB N#Cc1cc(F)ccc1S(=O)(=O)N[C@@H]1CCCn2ncnc21 97020735 TXEJJLABXPRPNY-LLVKDONJSA-N 321.337 1.102 30 40 DDEB C=C(C)C(=O)N1C[C@@H]2OCCN(Cc3cccc(C)n3)[C@H]2C1 2056224029 NXNCAGBCBAVHSE-HOTGVXAUSA-N 301.390 1.378 30 40 DDEB Cc1ccc(C(=O)[C@H](C#N)C(=O)CCN2C(=O)CCC2=O)s1 102763768 YGOPOXVJFQKENS-SNVBAGLBSA-N 318.354 1.487 30 40 DDEB O=C1CCCC2=C1[C@@H](c1ccc(C(=O)O)cc1)n1nnnc1N2 12348364 NMPWCTVONQXUHW-CYBMUJFWSA-N 311.301 1.393 30 40 DDEB C#CC(C)(C)OC(=O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 100746871 VSBGTVQMBMNZPL-ZIAGYGMSSA-N 314.385 1.222 30 40 DDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1ccncc1)N2 105627757 LNWCYGSEHSRNAE-PKNBQFBNSA-N 312.329 1.001 30 40 DDEB N#Cc1c(CCCNC(=O)Nc2cccc(F)c2)n[nH]c1N 43155789 HFQASPBFNAWEPB-UHFFFAOYSA-N 302.313 1.757 30 40 DDEB C=CCn1c(SC/C=C/C)nc2c1c(=O)n(C)c(=O)n2C 12647495 BINGORLFRGEZMC-FNORWQNLSA-N 306.391 1.288 30 40 DDEB C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1Cl 44893304 QTEJQPMICMSRLX-VIFPVBQESA-N 318.764 1.782 30 40 DDEB N=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)N[N+](=O)[O-] 4156822 GKJHPPGDMROSDM-VGOFMYFVSA-N 318.249 1.494 30 40 DDEB N#Cc1ccc(OCC(=O)N2CCC[C@@H](n3ccnc3)C2)cc1 69660317 VXTLYQADPKWXPT-OAHLLOKOSA-N 310.357 1.997 30 40 DDEB COc1ccc(C(=O)O/N=C(\N)c2ccncc2)c(OC)c1 4318655 RPDSUWSGSLZOTD-UHFFFAOYSA-N 301.302 1.576 30 40 DDEB Cn1ccc(CN2CC[C@H](CNc3ccc(C#N)cn3)C2)cc1=O 65475353 INFGASZGRTUBCU-MRXNPFEDSA-N 323.400 1.586 30 40 DDEB CCOC(=O)[C@@H](C)CNS(=O)(=O)CC1(C#N)CCCC1 95467506 IFRXVOXOGJFAGP-NSHDSACASA-N 302.396 1.189 30 40 DDEB N#C[C@@H]1COCCN1S(=O)(=O)Cc1ccc(F)cc1F 95466256 KHPCTPRRZXAHPD-LLVKDONJSA-N 302.302 1.019 30 40 DDEB C=CCN1CC2=C(C1=O)[C@H](c1cccc(F)c1)NC(=O)N2C 35590357 FETFTLUJURXGQD-AWEZNQCLSA-N 301.321 1.804 30 40 DDEB N#Cc1c(N)n(CCNC(=O)C2CC2)c2nc3ccccc3nc12 3261084 SHVREQVCHRNZHA-UHFFFAOYSA-N 320.356 1.565 30 40 DDEB C[C@H](NC(=O)Cn1c(N)nc(C#N)c1C#N)[C@H]1C[C@H]2CC[C@H]1C2 108059486 TVNZPDJKLBKYJR-FIQHERPVSA-N 312.377 1.150 30 40 DDEB C[C@H]1CN(C(=O)NCCCCC#N)CCN1CC(F)(F)F 89939190 WCQWWQSZOOFSHI-NSHDSACASA-N 306.332 1.958 30 40 DDEB CNC(=O)NC(=O)CCN(Cc1ccc(C#N)cc1)C(C)C 58304823 SLPWUKYTTJKJCL-UHFFFAOYSA-N 302.378 1.614 30 40 DDEB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C#N)c2)C1 12734649 QGFXKXBJUKTVNK-LBPRGKRZSA-N 307.375 1.168 30 40 DDEB O=S(=O)(/N=C(\O)[C@H]1COCCO1)c1cccc(Cl)c1 48496380 ABZJCGVOXHOZTB-SNVBAGLBSA-N 305.739 1.401 30 40 DDEB CN(C)CCN1CCC(CNCc2cccc(C#N)c2)CC1 78552957 OXMWKFVACWSZPA-UHFFFAOYSA-N 300.450 1.921 30 40 DDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc(Cl)c(C#N)c1 547910205 YRKLILRPNSJOEP-UHFFFAOYSA-N 314.750 1.473 30 40 DDEB CCS[C@@H]1C(C(=O)c2ccncc2)=C(CC(=O)O)C(=O)N1C 62716301 DDWXNFDFBLRLES-OAHLLOKOSA-N 320.370 1.587 30 40 DDEB N#Cc1cccc(CN2C[C@@H]3OCCN(c4cnccn4)[C@@H]3C2)c1 96248891 KDDYANGRHYTPQB-SJORKVTESA-N 321.384 1.438 30 40 DDEB CCNC(=O)COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1 71853617 FBMWDBWEFBPHMT-RMKNXTFCSA-N 313.357 1.831 30 40 DDEB CC(=O)N1CCCN(CC(=O)Nc2oc(C)c(C)c2C#N)CC1 21329737 ZXKRHSQYKJXJBE-UHFFFAOYSA-N 318.377 1.261 30 40 DDEB COCc1cc(C)n(CC(=O)NC2CCCCC2)c(=O)c1C#N 810874 UGYDNOQKAALCMN-UHFFFAOYSA-N 317.389 1.624 30 40 DDEB C=CCN(CC(=O)NCC(C)C)S(=O)(=O)c1ccc(C)cc1 12984354 OJXQERPDSJJPEX-UHFFFAOYSA-N 324.446 1.944 30 40 DDEB COc1ccccc1/C=N/Nc1nnc(C(C)(C)C)c(=O)[nH]1 27525736 ILFNSYUIDGIZHK-CXUHLZMHSA-N 301.350 1.917 30 40 DDEB Cc1cnn(C[C@H]2CN(c3nnc(C)c(C)c3C#N)CCO2)c1 69454108 UVSRPWAINOJZSW-CQSZACIVSA-N 312.377 1.375 30 40 DDEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)NC(=O)[C@@H]12 408973471 BAUBMWOSZAZKIG-JZFKGDSASA-N 317.344 1.693 30 40 DDEB C[C@H](NC[C@H](O)COc1ccc(C#N)cc1)[C@@H](C)n1cccn1 69966539 HLMJRHHCGBOFDG-LZWOXQAQSA-N 314.389 1.734 30 40 DDEB Cc1nc(C)n([C@H]2CCCN(C(=O)c3ccc(C#N)cn3)C2)n1 72271471 IFBGWTBICJQVSC-AWEZNQCLSA-N 310.361 1.639 30 40 DDEB C#CCCCOC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1 71913747 OZEOAWANAWKUBO-ZFWWWQNUSA-N 303.362 1.286 30 40 DDEB Cc1ccc(Br)c(S(=O)(=O)N(C)CC#N)c1 95466248 GJGYHTIDIINFNF-UHFFFAOYSA-N 303.181 1.902 30 40 DDEB C[C@](C#N)(NC(=O)CN[C@](C)(CO)C1CCCCC1)C1CC1 77656927 ZWJKMXJNEJDHDD-IAGOWNOFSA-N 307.438 1.716 30 40 DDEB C[C@H]1CC[C@H](CO)CN1CCS(=O)(=O)c1cccc(C#N)c1 95436522 FRVFQLZZVHCJQZ-ZFWWWQNUSA-N 322.430 1.425 30 40 DDEB O=C(O)CCCN1C/C(=C\c2ccc(Cl)cc2)C(=O)C1=O 1725286 IHMJGJHSVALKTR-DHZHZOJOSA-N 307.733 2.000 30 40 DDEB COC(=O)CCN1CCN(Cc2ccc(C#N)s2)[C@@H](C)C1 154773484 MLTMJSSWJYXTJG-LBPRGKRZSA-N 307.419 1.689 30 40 DDEB NC(=S)N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21 100883721 WWHVNEYGTDCYTJ-LGMDPLHJSA-N 317.418 1.014 30 40 DDEB CC(C)CNC(=O)[C@H](C#N)C(=O)c1cccc(-n2cccn2)c1 101167565 WCTMSZXANYKMGL-OAHLLOKOSA-N 310.357 1.967 30 40 DDEB C[C@@H](C(=O)N1CCCN(c2ncccc2C#N)CC1)n1ccnc1 55742958 XMDSDDHWAIQBKU-AWEZNQCLSA-N 324.388 1.450 30 40 DDEB C#CCNC(=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1 58168753 YZMYARIDSAVQHY-UHFFFAOYSA-N 319.792 1.370 30 40 DDEB Cc1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)no1 16490397 FQHBJQSIHPLFAN-UHFFFAOYSA-N 300.318 1.731 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCCC[C@@H]1C1OCCO1 69302159 HTDGFFQDVKLWMX-CZUORRHYSA-N 309.410 1.268 30 40 DDEB CCOc1cccnc1C(=O)N1CCN([C@@H](C#N)C(C)C)CC1 96451230 WBBYMUUBESFCNK-AWEZNQCLSA-N 316.405 1.786 30 40 DDEB CC(C)(CO)N1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 72289209 SSMRNOADSOCGKQ-UHFFFAOYSA-N 304.350 1.359 30 40 DDEB Cc1cc(N2CCC[C@H](S(=O)(=O)N(C)C)C2)c(C#N)cn1 521395865 KLODMLZKIGBRBL-ZDUSSCGKSA-N 308.407 1.122 30 40 DDEB CC/N=C(/NC[C@H]1CCC[C@H]1O)N(C)CCC1CCOCC1 195546218 ASTQPXXXVKYQIC-HZPDHXFCSA-N 311.470 1.861 30 40 DDEB Cc1c(N2CCC[C@@H]2C(=O)N(C)C)cc(C#N)cc1[N+](=O)[O-] 96453303 SLOOGBZPKUFWEK-GFCCVEGCSA-N 302.334 1.832 30 40 DDEB CN(C)CC(CN(C)C)C(=O)/C=C/c1ccc2c(c1)OCO2 1582570 AKSYZSURTYBMGJ-FNORWQNLSA-N 304.390 1.737 30 40 DDEB NS(=O)(=O)c1ccc(N/N=C/c2cccc(O)c2O)cc1 7653717 CQOLBAAOLAYDEM-OVCLIPMQSA-N 307.331 1.191 30 40 DDEB COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1 7882736 JFFXIQNWXSQQLG-GFCCVEGCSA-N 321.402 1.558 30 40 DDEB N#Cc1c(F)cccc1N1CCC[C@@H](C(=O)N2CCOCC2)C1 22138526 XWNIZSDOCYAEPX-CYBMUJFWSA-N 317.364 1.773 30 40 DDEB CCCCn1c(=O)nc(O)c2c(C(C)C)c(C#N)c(N)nc21 24632328 DKQLCZYIZVNVKZ-UHFFFAOYSA-N 301.350 1.874 30 40 DDEB CC(C)(C)C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 58289862 LRGBOVBXBDUXRP-QGZVFWFLSA-N 313.357 1.940 30 40 DDEB CS(=O)(=O)c1ccc(C(=O)N(CCC#N)CCC#N)cc1 58299183 ONTYGIPFRILCEU-UHFFFAOYSA-N 305.359 1.360 30 40 DDEB N[C@H](CC(F)(F)C(F)(F)OC(F)(F)C(F)F)C(=O)O 68591442 DSRXPNKBCLZSBW-UWTATZPHSA-N 305.121 1.891 30 40 DDEB C=CCNC(=O)NC(=O)CSc1nnc(NC2CC2)s1 12805954 HAJAOZQZTYYGGF-UHFFFAOYSA-N 313.408 1.216 30 40 DDEB COCC(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1 69625939 KTIIGMIGNLMLJI-GFCCVEGCSA-N 305.359 1.045 30 40 DDEB Cc1noc([C@H](C)N2CCN(C[C@H](C#N)CCC#N)CC2)n1 69871981 GZDZACWPGZYSKW-JSGCOSHPSA-N 302.382 1.500 30 40 DDEB O=C(O)C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccc(Cl)cc1 62716248 MQQKZVDOTWVPQD-SNVBAGLBSA-N 320.732 1.271 30 40 DDEB CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(c2ccc(C)c(C#N)n2)C1 516323278 NMVHOCRZTVNECQ-ZFWWWQNUSA-N 314.389 1.478 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2 169690721 QGOQLNLJMZZGDZ-KZFCUYGLSA-N 324.336 1.946 30 40 DDEB N#Cc1ccnc(N2CC[C@@H](COc3ccc(C4CC4)nn3)C2)n1 1888844510 BYYIEENAALSDFE-GFCCVEGCSA-N 322.372 1.921 30 40 DDEB Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1 1888853871 MSPXUNRQJKMGCD-UHFFFAOYSA-N 307.357 1.618 30 40 DDEB N#Cc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)nc1 40480136 ZDOJNONNKPJKQI-UHFFFAOYSA-N 300.362 1.028 30 40 DDEB CN(Cc1ccc(C#N)cc1)c1cc(N2CCC[C@H]2CO)ncn1 106929006 ORLIYFKSYYTZHS-INIZCTEOSA-N 323.400 1.946 30 40 DDEB Cc1nnc(NC[C@H](C)N2C[C@H](C)O[C@H](C)C2)c(C#N)c1C 44913879 AMIAPNNIFXMPOS-SDDRHHMPSA-N 303.410 1.875 30 40 DDEB CC1(C)CC(=O)C(=CN2C(=O)c3cccc(N)c3C2=O)C(=O)C1 28979228 OTPPREAGGJKNCS-UHFFFAOYSA-N 312.325 1.707 30 40 DDEB C[C@H](N)[C@@H]1CCCCN1S(=O)(=O)Cc1cccc(C#N)c1 63194137 HMLXZYDZLBYESF-WFASDCNBSA-N 307.419 1.590 30 40 DDEB CCOc1ccc(N/N=C(/C(=O)N2CCCC2)C(N)=S)cc1 8478490 RGOOQRNKUBFSAS-QGOAFFKASA-N 320.418 1.762 30 40 DDEB Cc1cc(C)n([C@H](C)CC(=O)OCCn2ncc(C#N)c2N)n1 65563302 BMVZAQXVPGNJNW-GFCCVEGCSA-N 316.365 1.345 30 40 DDEB C#CCNC(=O)COC(=O)Cc1csc(-c2cccs2)n1 7397906 YSGLUIMQKBVLGZ-UHFFFAOYSA-N 320.395 1.707 30 40 DDEB C[C@H](Sc1nnc(N)s1)C(=O)NC1(C#N)CCCCC1 7535934 VEZRFQZAFWJKPF-QMMMGPOBSA-N 311.436 1.944 30 40 DDEB Cc1nn(CC(=O)Nc2ccnn2C(C)C)c(=O)c(C#N)c1C 31846620 ZUQLCPQDDIVINT-UHFFFAOYSA-N 314.349 1.148 30 40 DDEB CNC(=O)c1ccc(=O)n(CC#Cc2ccc(Cl)cc2)c1 85251205 WYLJOVBRBCRDDN-UHFFFAOYSA-N 300.745 1.913 30 40 DDEB CN(C)C(=O)[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21 575405207 GWDMCDWODKDYIE-OAHLLOKOSA-N 323.356 1.040 30 40 DDEB NS(=O)(=O)c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 17837196 JNUHGVFRAOYYBP-LZYBPNLTSA-N 304.327 1.813 30 40 DDEB C=CCOC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2ccnn2C1 2055713181 AOKQGERPFUCSJZ-GFCCVEGCSA-N 311.407 1.010 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(C(=O)O)cc2)C1=O 4806988 PNPZLCOVVCPTEW-FLIBITNWSA-N 300.270 1.033 30 40 DDEB Cc1cc(F)cc2c(N3CCO[C@@H](C(N)=O)C3)c(C#N)cnc12 76063346 DHUQSHFVOJTSNK-CYBMUJFWSA-N 314.320 1.245 30 40 DDEB N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCOCC3)c2c1 36365562 NGQSFUFBPQMACN-HNNXBMFYSA-N 315.329 1.528 30 40 DDEB C/N=C(\NC)NCc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 69350354 FCUQAJNSWLKOGW-CHWSQXEVSA-N 318.421 1.231 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1ccccc1Cl 69417595 MOBKMLCVAVOMMA-UHFFFAOYSA-N 302.783 1.891 30 40 DDEB C=CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N=C1O 6780781 FLHSHMFMLZHDRX-FLIBITNWSA-N 301.258 1.447 30 40 DDEB N#C[C@H]1COCCN1S(=O)(=O)c1ccc2ccccc2c1 96428490 IYFCNZGIJICZDB-AWEZNQCLSA-N 302.355 1.753 30 40 DDEB COC(=O)[C@H]1CCN(Cc2ccc(C#N)cc2)[C@H](C(=O)OC)C1 95468483 JYUIQWIJIHGQDG-GJZGRUSLSA-N 316.357 1.485 30 40 DDEB Cc1nnc(NC[C@@H](C(C)C)N2CCOCC2)c(C#N)c1C 24056169 UDDZOEYLPOASEG-HNNXBMFYSA-N 303.410 1.734 30 40 DDEB N#CCOc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409403241 HGIGDPGBUWXVOJ-GVAFMPQTSA-N 321.336 1.730 30 40 DDEB CC(=O)Oc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1 409358440 UCJGLXQKOHXLLR-UHFFFAOYSA-N 323.308 1.910 30 40 DDEB CCOC(=O)c1cc(-c2ccc(F)cc2)nn(CC#N)c1=O 225965480 GMRQMGUJRKITBZ-UHFFFAOYSA-N 301.277 1.750 30 40 DDEB C[C@@H](CNC(=O)/C=C/c1cccc(C#N)c1)N1CCN(C)CC1 71907650 YFTORWUWSNWKNP-LFAOLKIESA-N 312.417 1.324 30 40 DDEB C=CCn1c2cc(C)oc2c2cnn([C@H](C)C(N)=O)c(=O)c21 12145132 SRPOYJQGSXNDTK-SECBINFHSA-N 300.318 1.485 30 40 DDEB N#Cc1cccc(COC(=O)Cn2nnc3ccccc3c2=O)c1 16275231 GZBOBJIFBAXHTK-UHFFFAOYSA-N 320.308 1.407 30 40 DDEB N#Cc1ccnc(N2CCC[C@H](C(=O)N3CCSCC3)C2)n1 1888844551 GVXJGDHSBUJHNP-LBPRGKRZSA-N 317.418 1.140 30 40 DDEB COc1ccc(CN(CCC#N)[C@H]2CCS(=O)(=O)C2)cc1 27648808 AWRMZLGCLPAIRH-AWEZNQCLSA-N 308.403 1.598 30 40 DDEB CC(C)OCCN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 25603120 BQGMZQBHBWJLRX-INIZCTEOSA-N 301.346 1.750 30 40 DDEB COc1cccc(/C=N/N2C(=O)NC3(CCCCC3)C2=O)c1O 3307798 ZDMPPVGPSSPPHL-LICLKQGHSA-N 317.345 1.989 30 40 DDEB COCC(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 48287843 ZCGZKNKMXQJHQY-UHFFFAOYSA-N 318.333 1.198 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nc([C@H]2CCCO2)n[nH]1 14066072 DOOWRQJAEJDHRX-QMTHXVAHSA-N 323.422 1.803 30 40 DDEB C=CCN1C(=O)C(=O)N(Cc2ccc(SC)c(OC)c2)C1=O 68042954 YKTMXLOHTCWNLE-UHFFFAOYSA-N 320.370 1.894 30 40 DDEB N/C(=N/C[C@@H](c1cccnc1)N1CCCC1)N1CCSCC1 195543998 WTGFAKDSALAKTR-HNNXBMFYSA-N 319.478 1.582 30 40 DDEB COc1ccnc(N2CCN(c3nc(C)ccc3C#N)CC2)c1 161204869 RFRJTGAGMCOCJT-UHFFFAOYSA-N 309.373 1.992 30 40 DDEB CCOC(=O)/C(C(C)=O)=C(\OC(C)=O)c1ccncc1C(=O)O 1650248 HYIGPYWWKXQDPG-SEYXRHQNSA-N 321.285 1.206 30 40 DDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)NC2CCCC2)C1 225803989 VJVWCZPBTWGZPW-GFCCVEGCSA-N 301.350 1.454 30 40 DDEB Cc1cc(C)n(-c2nncn2/N=C/c2cccc([N+](=O)[O-])c2)n1 32690 GQQRXTCRVDZPMQ-LZYBPNLTSA-N 311.305 1.871 30 40 DDEB C#CCSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12 2298137903 SZCONIVCWGBWDS-UHFFFAOYSA-N 300.318 1.745 30 40 DDEB COC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc(C#N)cc1 7246292 HIJKKMJHWQAANI-CYBMUJFWSA-N 310.375 1.424 30 40 DDEB Cn1cc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)cn1 2797996 DBKGNFLQBVVWLK-OMCISZLKSA-N 312.333 1.427 30 40 DDEB C=CCNC(=O)N1CCN(C(=O)c2ccc(F)cc2F)CC1 69451745 OCFZAUWDHBOYBZ-UHFFFAOYSA-N 309.316 1.618 30 40 DDEB N#CCCn1ncc2c(NCCNc3cnccn3)ncnc21 65519825 NIPFPAQBEZQQPY-UHFFFAOYSA-N 309.337 1.054 30 40 DDEB N#Cc1ccc(CN2CCCN(C(=O)[C@@H]3CCOC3)CC2)cc1 71834626 WXFOUOWNEKFQKF-QGZVFWFLSA-N 313.401 1.629 30 40 DDEB N/C(=N/O[C@@H]1CCN(C2CCOCC2)C1=O)c1ccc(F)cc1 75092280 MNCXXXKVRSVIGT-CQSZACIVSA-N 321.352 1.243 30 40 DDEB CC(C)n1ccc(CNC(=O)C(=O)Nc2cccc(C#N)c2)n1 96416123 BQFMLVXZBISDRG-UHFFFAOYSA-N 311.345 1.591 30 40 DDEB CCOC1CCN(CCS(=O)(=O)c2cccc(C#N)c2)CC1 95435860 BPOPXQXELLMFSI-UHFFFAOYSA-N 322.430 1.833 30 40 DDEB N/C(=N/CCC1CCN(CC(F)(F)F)CC1)N1CCOCC1 252481117 CHXDOQJTBYWQKV-UHFFFAOYSA-N 322.375 1.298 30 40 DDEB Cn1ccnc1N1CCC(NC(=O)c2ccc(C#N)cn2)CC1 514705283 VZWJSIMUBITLFA-UHFFFAOYSA-N 310.361 1.086 30 40 DDEB COc1cccc([C@@H]2CC(=O)C=C(NN3CCOCC3)C2)c1 117887 QDTNKSOCHLXVCE-AWEZNQCLSA-N 302.374 1.862 30 40 DDEB COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)c2ccc(F)cc2)c1 24830189 KLOVOZXEZRRXPJ-CQSZACIVSA-N 316.288 1.379 30 40 DDEB COC(=O)c1cc(F)ccc1Cn1nc(C)c(C)c(C#N)c1=O 69513257 NZIKKTFAHFLMBQ-UHFFFAOYSA-N 315.304 1.706 30 40 DDEB CCN(CC(=O)NC(C)C)S(=O)(=O)c1ccc(C#N)cc1 7215677 IGNCRFVJTGJWJB-UHFFFAOYSA-N 309.391 1.093 30 40 DDEB Cc1nc([C@@H]2CCCN(C(=O)c3ccc(C#N)c(C)n3)C2)no1 72231843 IKWMIGRYPKZDBM-CYBMUJFWSA-N 311.345 1.973 30 40 DDEB CC(C)(C)n1cc(C#N)cc1NC(=O)N[C@@H]1CCCNC1=O 72230534 GBUYCVYIWCUDLM-LLVKDONJSA-N 303.366 1.515 30 40 DDEB N#CCOc1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)cc1 409349549 UGMVFEIJUSAOGM-ZZXKWVIFSA-N 314.257 1.869 30 40 DDEB COC(=O)C1=C(C)N/C(=N/C#N)N[C@H]1c1ccccc1Cl 72467763 FXSJKOVJSJMXAR-LBPRGKRZSA-N 304.737 1.858 30 40 DDEB CN(CC#CCNC(=O)c1ccc[nH]c1=O)Cc1ccccc1 85470605 WZLUQDIBCXUGNS-UHFFFAOYSA-N 309.369 1.240 30 40 DDEB CCN1CCN(c2cc3c(cc2F)c(=O)c(C#N)cn3C)CC1 85346163 WUNZWKJGAFEMLE-UHFFFAOYSA-N 314.364 1.691 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)c1ccn(-c2ccccc2Cl)n1 103732470 DCISZIZJEVKFNB-VIFPVBQESA-N 302.721 1.594 30 40 DDEB N#Cc1ccc(N2C[C@H]3CN(c4ncncc4F)C[C@H]3C2)nc1 1888853980 LUQJVNVVEOOVNA-BETUJISGSA-N 310.336 1.455 30 40 DDEB COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC(=O)O)c1 74344 BVGRQVWNLZHBCZ-CQSZACIVSA-N 319.313 1.454 30 40 DDEB C#CCN1CC(=O)[C@@H](COC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)C1=O 100044659 PDLIOIZKOBGIGZ-NFAWXSAZSA-N 317.385 1.429 30 40 DDEB O=C(O)CNC(=O)c1ccc(C#CC2(O)CCCCC2)cc1 1442703 RNHOOOPAENUSSY-UHFFFAOYSA-N 301.342 1.548 30 40 DDEB COc1c(CNCCNc2ncccc2C#N)c(C)nn1C 58405194 ZXEFPBXXHMWELS-UHFFFAOYSA-N 300.366 1.206 30 40 DDEB CC[C@H](CC#N)NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1 521396444 YZNZGMGUOUJABZ-CYBMUJFWSA-N 324.425 1.348 30 40 DDEB CCN1CCC(CNC(=O)COc2ccc(C#N)cc2)CC1 57000300 NCHQJIDDLWBENC-UHFFFAOYSA-N 301.390 1.785 30 40 DDEB CC(C)N1C(=O)CN(CN(C)Cc2ccc(C#N)cc2)C1=O 69454403 YSQFVUGZQSDYGQ-UHFFFAOYSA-N 300.362 1.620 30 40 DDEB CCOCCNc1nc2ccccc2nc1[C@@H](C#N)C(=O)OC 52405577 VRFFMCVEDNIGNU-LLVKDONJSA-N 314.345 1.858 30 40 DDEB CCN(CC)C(=O)CCCNS(=O)(=O)c1ccccc1C#N 32937653 GYHMFWBZAIYFPC-UHFFFAOYSA-N 323.418 1.485 30 40 DDEB N#CC1(C#N)[C@H]2C=C[C@@H](C2)N1OC(=O)c1ccc([N+](=O)[O-])cc1 104213029 PFCLUDNXHHIWTA-AAEUAGOBSA-N 310.269 1.713 30 40 DDEB Cn1c(O)c(C(=O)/C=C/c2ccc(Cl)cc2)c(=O)n(C)c1=O 5100089 DENGWYSXXRIKED-VMPITWQZSA-N 320.732 1.339 30 40 DDEB N#Cc1cccnc1NC[C@@H]1CCN(CCN2CCCC2=O)C1 65477983 NCYZGRUMNCSYHZ-AWEZNQCLSA-N 313.405 1.309 30 40 DDEB COc1ccc(C)cc1N1C[C@H](/C(O)=N/c2ncn[nH]2)CC1=O 26263007 REWALQRHGJXQTL-SNVBAGLBSA-N 315.333 1.763 30 40 DDEB N#Cc1cc(N2CCO[C@H]([C@@H]3CCCO3)C2)ccc1[N+](=O)[O-] 97145082 GNQDXTSJGCYFEY-GJZGRUSLSA-N 303.318 1.851 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(C#N)COC 218081104 FQMHMJBKSPLINW-KFWWJZLASA-N 309.387 1.752 30 40 DDEB CCOC[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O 218069180 UAZWAIFURXDRDQ-ILXRZTDVSA-N 309.387 1.752 30 40 DDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCC(=O)N1CCCCC1 45850074 ZKOVDCKDUUCCFQ-CYBMUJFWSA-N 315.373 1.454 30 40 DDEB Cc1nnc2ccc(N3CC(N(C)c4cccc(C#N)n4)C3)nn12 1565520664 CEMPPQDYOMRHTM-UHFFFAOYSA-N 320.360 1.024 30 40 DDEB CN(C)c1nccc(N2CCN(c3ncccc3C#N)CC2)n1 301333954 CEOOICKDXLSFAL-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB C#CCNC(=O)CNC(=O)[C@H](Oc1ccccc1)c1ccccc1 50664415 DEQYOCLOVQSCMT-GOSISDBHSA-N 322.364 1.672 30 40 DDEB N=C(N/N=C/c1ccc(-c2ccc(F)cc2F)o1)N[N+](=O)[O-] 6862928 AMJDNOHWLKVWHV-OMCISZLKSA-N 309.232 1.864 30 40 DDEB COc1ccc(/C(=N\N)C2=NNC3(CCCCC3)NN2)cc1 104201432 ZEORTANFSFEFDE-GHRIWEEISA-N 302.382 1.029 30 40 DDEB Cn1c(NCc2ccc(Cl)s2)c(C#N)c(=O)n(C)c1=O 26727337 SYVJRLMSOVDLQK-UHFFFAOYSA-N 310.766 1.283 30 40 DDEB CCOc1ccc(N/N=C(\C#N)C(=O)NC[C@@H]2CCCO2)cc1 27061616 LYZWUVGKOFDVGE-SPPQWUQUSA-N 316.361 1.672 30 40 DDEB Oc1ccc(/C=N/NC(=S)N/N=C/c2ccc(O)cc2)cc1 17576504 UHYBPVHQQAQPBP-CZCYGEDCSA-N 314.370 1.930 30 40 DDEB C=CCn1c(=O)c2c(nc3n(CCC)c(C)c(C)n23)n(C)c1=O 4314422 FBQGCMDTSDSSBE-UHFFFAOYSA-N 315.377 1.362 30 40 DDEB O=C1NC(=S)NC(=O)C1=NNc1ccc(-c2ccccc2)cc1 5687437 RYHIUCFOHVBNKU-UHFFFAOYSA-N 324.365 1.652 30 40 DDEB Cc1[nH]nc(C(=O)N[C@H](C#N)c2ccc(F)cc2F)c1[N+](=O)[O-] 68402630 DMUSPSFQYDJVGJ-SNVBAGLBSA-N 321.243 1.899 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCN(C)c2ccccc2C1 69090781 WBOCMULXBNYHSR-SFHVURJKSA-N 314.433 1.993 30 40 DDEB N#Cc1cc(Cl)ccc1NC(=O)c1nccnc1C(=O)O 31814604 VEWMVXJNEIGFDR-UHFFFAOYSA-N 302.677 1.952 30 40 DDEB CCS(=O)(=O)[C@@H]1CC[C@](C=O)(NC(=O)OC(C)(C)C)C1 217952607 QJVTVLLWEUJMOL-MFKMUULPSA-N 305.396 1.436 30 40 DDEB CCC[C@H](C)CS(=O)(=O)/N=C(\O)c1ccn(C)c(=O)c1 79029196 ZJLNYYFRBRSKHK-JTQLQIEISA-N 300.380 1.456 30 40 DDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1/N=C/c1ccncc1 13689486 YRSSRQMKCKXQAB-AWQFTUOYSA-N 318.340 1.504 30 40 DDEB NC(=S)N/N=C/Cc1nnnn1-c1ccc2ccccc2c1 6244340 LMFXQNVUNQBYFD-LZYBPNLTSA-N 311.374 1.177 30 40 DDEB COc1nc(N)c(S(=O)(=O)c2ccc(F)cc2)cc1C#N 20366055 DQRORYLFNUASPO-UHFFFAOYSA-N 307.306 1.516 30 40 DDEB N#Cc1ccc(NC(=O)N2CCC[C@H](CNC(N)=O)C2)cc1 40554322 WMGYGXRHWSFJFO-GFCCVEGCSA-N 301.350 1.470 30 40 DDEB COc1ccc(CSc2nn(CCC#N)c(=O)[nH]c2=O)cc1 1584621 QCQVUVJILFWIRJ-UHFFFAOYSA-N 318.358 1.146 30 40 DDEB N#Cc1ccc(OCC(=O)N2N=CC[C@@]2(O)C(F)(F)F)cc1 5505059 CEGIMUOMVSMCGN-GFCCVEGCSA-N 313.235 1.406 30 40 DDEB O=C(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(=O)O 95697026 PXMYQUXWTLQKLL-UHFFFAOYSA-N 322.060 1.560 30 40 DDEB in-vitro C#CCN1CCN(C(=O)NC[C@@H]2CCOc3ccccc32)CC1 89897210 YRZYHRLWEIQWTH-HNNXBMFYSA-N 313.401 1.513 30 40 DDEB CS(=O)(=O)N[C@H]1CCCN(c2cc(Cl)ccc2C#N)C1 131427250 PMYRZCZGLADFJB-LBPRGKRZSA-N 313.810 1.730 30 40 DDEB CC[C@H](C)NC(=O)[C@H](C)NC(=O)NCC#Cc1ccccc1 68377188 GWZHXBRFFKWIMT-KBPBESRZSA-N 301.390 1.641 30 40 DDEB C=CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cnn(C)c1C 20606469 PBQAKSUKGVUQJE-CYBMUJFWSA-N 314.349 1.338 30 40 DDEB CCCC[C@H](C(=O)O)[n+]1ccc(CCS(=O)(=O)O)cc1 3155263 FNTHWJVWHSZXNU-GFCCVEGCSA-O 302.372 1.220 30 40 DDEB C#CCNC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 32744534 LDRVJGZLJWFMOU-LLVKDONJSA-N 309.412 1.329 30 40 DDEB COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@@H](C)[C@H]1O 6200017 OEGMNTPJRJBUIK-SLQXFBPESA-N 304.298 1.245 30 40 DDEB Oc1ccccc1/C=N\c1nnnn1/N=C/c1ccccc1O 100931837 KPMFUDYDUAHONY-ZAGBYUSBSA-N 308.301 1.717 30 40 DDEB C=C1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C(=O)O[C@H]2[C@@H]2[C@H]1C[C@H]1O[C@]21C 104154565 CZIGIXZHIBZWBA-RJCFDSGOSA-N 306.358 1.849 30 40 DDEB C=CCOc1ccc(C(=O)N[C@H](C)C(=O)NCCC)cc1OC 18149805 NHQHTBNUKMTGPG-GFCCVEGCSA-N 320.389 1.905 30 40 DDEB CCOC(=O)N1CCC(NC(=O)c2ccc(C#N)cc2)CC1 14229285 WAFWLWWPLCKLII-UHFFFAOYSA-N 301.346 1.909 30 40 DDEB C=CCN1C(=S)NN[C@]1(O)c1cccc(Br)c1 67321219 MPULVMRQTIIFMB-LLVKDONJSA-N 314.208 1.432 30 40 DDEB Cc1cccc(S(=O)(=O)N[C@@H]2CCCn3ncnc32)c1C#N 97020732 AUXQQSFDYYNHGV-GFCCVEGCSA-N 317.374 1.272 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)COC 225639908 CYLGQACPMKXGTR-RRFJBIMHSA-N 323.370 1.472 30 40 DDEB C=CCNC(=O)NC(=O)COc1ccc(C(=O)OCC)cc1 5044647 JJINTBKVQHLGOJ-UHFFFAOYSA-N 306.318 1.254 30 40 DDEB CC(C)[C@@H](Cn1ccnn1)NS(=O)(=O)c1ccccc1C#N 575616180 KCABQXYDMSJSIS-CYBMUJFWSA-N 319.390 1.153 30 40 DDEB CCOC(=O)C1CCN(C(=O)COc2ccccc2C#N)CC1 3288918 ZPNHLCQOWIKYDB-UHFFFAOYSA-N 316.357 1.739 30 40 DDEB CCN1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 101314870 JOKLLMAZSZIUCK-HIOKXDGESA-N 304.437 1.149 30 40 DDEB CCOC(=O)[C@H](C#N)[C@@](C#N)(C(=O)OCC)[C@@H]1CCCCC1=O 4481731 KQCUCXKRRZHPAB-WQGACYEGSA-N 320.345 1.522 30 40 DDEB N#C[C@H](NC(=O)c1csc(-c2ccc(F)cc2)n1)C(N)=O 96012147 CYDAFXISZREGHH-VIFPVBQESA-N 304.306 1.056 30 40 DDEB N#Cc1ccc(NC(=O)c2cn(Cc3cccs3)nn2)nc1 74729792 WNNLKSYGIABHLF-UHFFFAOYSA-N 310.342 1.907 30 40 DDEB C=CCOc1ccc(NC(=O)[C@@]23C[C@@H]2CN(C)S3(=O)=O)cc1 225947521 PWYFQYDDACDWKJ-IAQYHMDHSA-N 322.386 1.224 30 40 DDEB N#Cc1c(N2CCN(C[C@H]3CCOC3)CC2)nc2ccccn12 96501127 PCYCHLKUNVCRNI-CQSZACIVSA-N 311.389 1.364 30 40 DDEB N#C[C@@H](C(=O)c1ccccc1)C(=O)[C@@H]1CC(=O)N(CC2CC2)C1 100827964 VICXGEKRTLYUMN-CABCVRRESA-N 310.353 1.837 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3cccc(Cl)c3)[C@@]12C#N 103010439 VOUJMRQCSXITDO-KWCYVHTRSA-N 316.748 1.775 30 40 DDEB C#CCN(CCC(=O)N1CCOCC1)Cc1cccc(C)n1 76144031 RMSYLXXOKKQEMV-UHFFFAOYSA-N 301.390 1.074 30 40 DDEB N#C[C@@H](C1CCCCC1)N1CCN(C(=O)c2cnsn2)CC1 57235457 LRARLQWKFREMJU-AWEZNQCLSA-N 319.434 1.768 30 40 DDEB N#Cc1ccc(S(=O)(=O)N[C@@H](C(N)=O)c2ccccc2)cc1 10044297 KITZYRSAWGRXPG-CQSZACIVSA-N 315.354 1.063 30 40 DDEB COc1ccccc1N1C[C@@H](C(=O)N(CC#N)C2CC2)CC1=O 58291036 NVMMXBWXEQRVAV-LBPRGKRZSA-N 313.357 1.563 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCC(c2cc[nH]n2)CC1 58265331 PUMSSPWEPQYGDS-INIZCTEOSA-N 303.410 1.644 30 40 DDEB CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2ccccc2C#N)C1 6154614 ONVOSJHJBKZBCM-CQSZACIVSA-N 315.373 1.772 30 40 DDEB Cc1nnc([C@@H](C)N2CCCN(c3ncccc3C#N)CC2)o1 65493423 KLMRSUUFMXSQFP-GFCCVEGCSA-N 312.377 1.918 30 40 DDEB COCCn1nc(C)c(CNC(=O)C2(C#N)CCCC2)c1C 69849191 BTXDGVPUNDGBIS-UHFFFAOYSA-N 304.394 1.847 30 40 DDEB CN(C(=O)c1ncn(-c2ccccc2)n1)c1ncccc1C#N 97085628 XLACQPNAVQVVIF-UHFFFAOYSA-N 304.313 1.811 30 40 DDEB COc1ccccc1-n1ccn2c(SCC#N)nnc2c1=O 46046987 YFJDVQYPMIHWDD-UHFFFAOYSA-N 313.342 1.504 30 40 DDEB CCN(CC)C(=O)c1ncccc1B1OC(C)(C)C(C)(C)O1 196221146 JMSDFWQJHBYAQI-UHFFFAOYSA-N 304.199 1.863 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(O)c(O)c1 1529454300 WYPWCKVIAKBKPA-RGUXRJHKSA-N 324.336 1.485 30 40 DDEB N#CC1(c2ccccc2)CCN(C[C@H]2CCS(=O)(=O)C2)CC1 1849065382 YJKPJDPQKYHHIT-OAHLLOKOSA-N 318.442 1.978 30 40 DDEB N/C(=N\S(=O)(=O)c1ccccc1F)NCCc1ccccc1 13116730 VDFPBQFMBWJQQP-UHFFFAOYSA-N 321.377 1.661 30 40 DDEB [O-][n+]1cccc(/C(Cl)=N\OC[C@H](O)CN2CCCCC2)c1 31561767 SGEIEGAXKLMUIZ-ZPTIMJQQSA-N 313.785 1.084 30 40 DDEB investigational COC[C@H](C)NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 40488871 JBERNDAAEQAYBT-LBPRGKRZSA-N 302.378 1.321 30 40 DDEB Cc1ccc2ncn(CC(=O)N[C@@](C)(C#N)C(C)C)c(=O)c2c1 40543348 MDLNNMSJLJTJGR-KRWDZBQOSA-N 312.373 1.759 30 40 DDEB N#C[C@H](C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccn1 2641577 OXEJRFULCOMAIJ-XQQFMLRXSA-N 311.341 1.433 30 40 DDEB Cc1nc(CN2CCN(c3snc(Cl)c3C#N)CC2)no1 78251591 DAPHQCOXZDZZQA-UHFFFAOYSA-N 324.797 1.682 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)CCc1ccccc1OC(F)(F)F 67619614 ONCWWOUNPDWPFZ-SNVBAGLBSA-N 314.263 1.973 30 40 DDEB Cc1cc(-c2nnc(S)n2/N=C/c2ccccc2O)[nH]n1 5459418 YMIKFEQGQCZEHL-VGOFMYFVSA-N 300.347 1.853 30 40 DDEB Cc1cc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)no1 19852727 WHDBOYRLECUXAI-UHFFFAOYSA-N 314.330 1.434 30 40 DDEB C[C@@H]1CN(C(=O)CCNCc2cccc(C#N)c2)C[C@@H](C)O1 71837104 WJUYKWNTYXWHOF-ZIAGYGMSSA-N 301.390 1.674 30 40 DDEB CS(=O)(=O)/N=C(\O)c1nnn(-c2cccc(F)c2)c1C1CC1 71850159 QBCFZCRLFZZIQS-UHFFFAOYSA-N 324.337 1.548 30 40 DDEB N#Cc1ccccc1N1CCN(c2nc(N)nc3[nH]cnc23)CC1 95939871 RKKOOTLMDJNCJV-UHFFFAOYSA-N 320.360 1.133 30 40 DDEB N#Cc1csc(CN2CC[C@@H](Nc3ccc4nccn4n3)C2)c1 548349483 JFGMHSNLWODGTA-CYBMUJFWSA-N 324.413 2.349 30 40 DDEB N#Cc1cc2c(nc1SCc1cc(=O)[nH]c(=O)[nH]1)CCCC2 5331267 KABJAJWRPBFWKS-UHFFFAOYSA-N 314.370 1.501 30 40 DDEB C=CCOc1ccc(/C=C2\NC(=O)N(CC(=O)O)C2=O)cc1 75374258 NXJNKPZRFHEVQX-WQLSENKSSA-N 302.286 1.229 30 40 DDEB COc1ccccc1/C(O)=N/S(=O)(=O)c1c(C)noc1C 48490072 ZRAWDHCXFAANPY-UHFFFAOYSA-N 310.331 1.994 30 40 DDEB COc1cccc(-n2cnnc2SCC(=O)NCCC#N)c1 5895100 SYPCTEBXQQSOEB-UHFFFAOYSA-N 317.374 1.398 30 40 DDEB COc1ccc(/C=C2/CN(CCCC(=O)O)C(=O)C2=O)cc1 16954570 OINKBONQZUNQFI-XFXZXTDPSA-N 303.314 1.355 30 40 DDEB O=C(C[n+]1ccc(-c2cc[n+](CC(=O)C3CC3)cc2)cc1)C1CC1 2190312 CGFMQQHWIZXGJN-UHFFFAOYSA-N 322.408 1.887 30 40 DDEB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2sccc2C#N)C1 13790387 QPWFECBUFNQHAK-SNVBAGLBSA-N 313.404 1.230 30 40 DDEB CS(=O)(=O)OCCCCCCCCOS(C)(=O)=O 1720520 ZMIHCVPWXMOTIF-UHFFFAOYSA-N 302.414 1.279 30 40 DDEB CCN1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101314847 WAACFZLSKQBQFZ-RFAVTROOSA-N 324.427 1.417 30 40 DDEB Cc1cccc(C(=O)[C@H](C#N)C(=O)NC[C@H]2CCCO2)c1C 103502319 JHEUDYLHWXMPRO-HIFRSBDPSA-N 300.358 1.921 30 40 DDEB CCOC(=O)/C(=N/Nc1ccccc1Cl)N1CCOCC1 3167484 BLSAJVLPKYUHMY-LGMDPLHJSA-N 311.769 1.961 30 40 DDEB N=C1/C(=N\Nc2ccc(C(=O)O)cc2)C(N)=NN1c1ccccc1 25174048 QOPOFAUWJKHBME-RQBDYEQRSA-N 322.328 1.922 30 40 DDEB C[C@@H](OC(=O)c1cccc(C#N)c1)C(=O)NC(=O)NC1CC1 12904041 AWRGDWTUPYNMLH-SECBINFHSA-N 301.302 1.092 30 40 DDEB COC(=O)C1=C(C)NC(=O)[C@H]1/C=N/OCc1ccccc1F 5296295 JFJDMRSFOKBPJY-MIUNIBSDSA-N 306.293 1.521 30 40 DDEB C[C@H](NC(=O)CSc1ncc(C#N)c(N)n1)c1ccco1 7695692 XCILZBWMQDBUHG-QMMMGPOBSA-N 303.347 1.493 30 40 DDEB N#CCN(Cc1ccccc1)S(=O)(=O)C[C@@H]1CCCCO1 68897109 DBIWTUWLCUWYIF-HNNXBMFYSA-N 308.403 1.911 30 40 DDEB O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)/N=C/c2ccccc2O)cc1 8995852 UHOLCZYARRVRMM-QGLQCQMHSA-N 316.313 1.814 30 40 DDEB CCN(CC)[C@H](C/N=C(/N)N1CCOCC1)c1ccsc1 97001274 TUACJLAPJLTVMU-CQSZACIVSA-N 310.467 1.778 30 40 DDEB CN(C)c1nccc(N2CCc3c(sc(N)c3C#N)C2)n1 77486982 XZSGUYWXBMLWHZ-UHFFFAOYSA-N 300.391 1.621 30 40 DDEB CC(C)Cn1ccnc1CNC(=O)NC1CCN(CC#N)CC1 95404602 NMRKBJPUPVZBBJ-UHFFFAOYSA-N 318.425 1.326 30 40 DDEB Cn1cc([C@H]2CN(C(=O)c3sccc3C#N)CCO2)cn1 75107457 JCJGWIVFICNYJH-GFCCVEGCSA-N 302.359 1.567 30 40 DDEB CS(=O)(=O)[C@@H](CO)/C(=N/O)c1ccc(Br)cc1 96524631 CXYROBRMZPNUIX-QTLFRQQHSA-N 322.180 1.033 30 40 DDEB C=C(Cl)CN1CCN(c2cc(N3CCOCC3)ncn2)CC1 96415758 LVKUSRZMQMAKGP-UHFFFAOYSA-N 323.828 1.188 30 40 DDEB C=CCNC(=O)CCCn1cc(COc2ccccc2)nn1 252492444 MMLGYHQGWZMVAP-UHFFFAOYSA-N 300.362 1.940 30 40 DDEB C=CC[C@@H]1N(CC(=O)N2CCN(C(C)=O)CC2)CCCC1(C)C 390835808 YVMHJUHZWYHVLR-INIZCTEOSA-N 321.465 1.744 30 40 DDEB N/C(=N/OCc1c(Cl)cccc1Cl)c1nonc1N 4565124 NKCVBCDYQPQNNR-UHFFFAOYSA-N 302.121 1.796 30 40 DDEB COc1cc(Cn2cnc(C#N)n2)c(OC)cc1Br 21914596 ISSWUFNIMFQRSF-UHFFFAOYSA-N 323.150 1.978 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(Cl)c3)[C@]12C#N 100157827 VOUJMRQCSXITDO-BNOWGMLFSA-N 316.748 1.775 30 40 DDEB Cn1cc(C[C@H]2CC(=O)N(Cc3ccccc3C#N)C2=O)cn1 102703637 VUWOCFWVRBEZGW-HNNXBMFYSA-N 308.341 1.410 30 40 DDEB CN1CCc2c(C#N)c(NCc3ccncc3)n3cnnc3c2C1 20714046 WCPONACUTVHUPO-UHFFFAOYSA-N 319.372 1.596 30 40 DDEB N/C(=N/C[C@H]1CCN(c2ccc(F)c(F)c2)C1)N1CCOCC1 104180884 GNOCWJLMJUNXRF-GFCCVEGCSA-N 324.375 1.438 30 40 DDEB Cc1cc(C)n(CCCNS(=O)(=O)c2cccc(C#N)c2)n1 33047729 IDUNXXWUBRLGFJ-UHFFFAOYSA-N 318.402 1.740 30 40 DDEB C=C(C)CN(CC)C(=O)CNc1cc(-n2cnnn2)ccc1C 55855867 QJXJRDAOELOVET-UHFFFAOYSA-N 314.393 1.807 30 40 DDEB Cc1cnn(C[C@@H](C)NC[C@H](O)COc2ccc(C#N)cc2)c1 69810333 VZTCECHRKCNKLD-ZBFHGGJFSA-N 314.389 1.481 30 40 DDEB N#Cc1ccc(NC(=O)COCC(=O)N2CCCCC2)cc1 4699651 URTXMBVXMTWYMQ-UHFFFAOYSA-N 301.346 1.526 30 40 DDEB C#CC[C@H](C)NC(=O)Nc1ccc(F)cc1CS(C)(=O)=O 97014781 OJXCKILBYGGEHC-JTQLQIEISA-N 312.366 1.904 30 40 DDEB N#Cc1cc(F)ccc1NC(=O)NCc1nncn1C1CC1 84344017 WYKCCEFSPBADRR-UHFFFAOYSA-N 300.297 1.945 30 40 DDEB CS[C@@H]1C(C(=O)c2ccc(F)cc2)=C(CC(=O)O)C(=O)N1C 62716209 QJBNOJWFZYNIAU-OAHLLOKOSA-N 323.345 1.941 30 40 DDEB Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1CC#N 42111198 SRSMQOZDGIKDON-UHFFFAOYSA-N 300.318 1.062 30 40 DDEB Cc1onc(CC(=O)N2CCOC[C@@H]2c2ccccc2)c1C#N 611528597 LDUCGGRHGTWWKT-MRXNPFEDSA-N 311.341 1.997 30 40 DDEB N#Cc1ccc(NCCN2CCC(CO)CC2)c([N+](=O)[O-])c1 68764342 BXXHFOSFESVDTN-UHFFFAOYSA-N 304.350 1.583 30 40 DDEB COC(=O)CC(/C=C/c1c(C)noc1O)=C1/C(=O)ON=C1C 5159278 UOKQIAIOBGFMTL-OWZSENBOSA-N 306.274 1.494 30 40 DDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cccs1)N2 105627745 WKNOJAJXKSJDKK-CSKARUKUSA-N 317.370 1.668 30 40 DDEB O=C(O)C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccccc1Cl 62716246 VTTPOPBEPDDMKW-SECBINFHSA-N 320.732 1.271 30 40 DDEB C#CCN(Cc1ccc(C)cc1)C(=O)CCCCNC(N)=O 64471252 VFJHCWFNNKDAGS-UHFFFAOYSA-N 301.390 1.795 30 40 DDEB N#Cc1cccc(NC(=O)CN2CCN(C(=O)C3CC3)CC2)c1 14111406 SEGXIXBHDJYKGI-UHFFFAOYSA-N 312.373 1.051 30 40 DDEB Cc1ocnc1CNC(=O)N1CC(Oc2ccc(C#N)cc2)C1 97142064 HWKWXQWXPCOOHH-UHFFFAOYSA-N 312.329 1.828 30 40 DDEB N#Cc1cccnc1NCCNC(=O)C(F)(F)C1(O)CCC1 95449136 XROSXNPXQZMATP-UHFFFAOYSA-N 310.304 1.032 30 40 DDEB CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)o1 408726369 BIOIXSIGWMIADD-DXLWOAFFSA-N 313.357 1.877 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4C=C[C@@H](O4)[C@H]3C2)cc1F 428191324 WAXQGPYIFHINNK-DDHJSBNISA-N 320.345 1.271 30 40 DDEB C=C(Br)CNC(=O)c1ccnc(-n2ccnc2)c1 49296881 LGTKVAYXIKKLTQ-UHFFFAOYSA-N 307.151 1.906 30 40 DDEB C=C(CO)[C@@H]1CC[C@@H](C(=O)O)[C@]12Oc1ccc(O)cc1C2=O 1549184076 AUTTVRRIMYDHJY-MQIPJXDCSA-N 304.298 1.365 30 40 DDEB N#CC(=O)C(=NNc1cccc(Br)c1)C(=O)C#N 1554503426 JVRLZBYSKXTFTQ-UHFFFAOYSA-N 305.091 1.402 30 40 DDEB CCOc1cc(/C=N/O)ccc1OCC(=O)N1CCOCC1 226364116 FROCCIAWLIPWOU-MHWRWJLKSA-N 308.334 1.131 30 40 DDEB Cc1cc(C)n(/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)c1C(N)=O 59007 OQBQQVQZKAFBMP-CAOOACKPSA-N 314.301 1.354 30 40 DDEB C/C(=N/N=C1\N[C@@H]2CS(=O)(=O)C[C@@H]2S1)c1ccccc1 6211368 UFAUHRGKGMEZTM-OGJMLENDSA-N 309.416 1.269 30 40 DDEB N#CCOc1cccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1 107578545 PJGBFRQFBJPGIS-SNAWJCMRSA-N 314.257 1.044 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)c1cnn(-c2ccccc2Cl)c1 103726876 QIZMOTKOYHZWSN-JTQLQIEISA-N 302.721 1.594 30 40 DDEB N#CCCN(Cc1ccco1)C(=O)c1cccc(-n2cnnn2)c1 58224918 LIZIHXAAKMTZDG-UHFFFAOYSA-N 322.328 1.811 30 40 DDEB Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1S(N)(=O)=O 8010156 LHBCOSHNTVGBSQ-UHFFFAOYSA-N 315.354 1.766 30 40 DDEB CN1/C(=C\c2ccncc2)C(=O)c2ccccc2S1(=O)=O 9422727 BWBVDQGRTOSRRX-RAXLEYEMSA-N 300.339 1.940 30 40 DDEB CC(C)(CCC#N)CN1CCN(C(=O)N2CCOCC2)CC1 96489555 HRAJKLHEZOJPPF-UHFFFAOYSA-N 308.426 1.386 30 40 DDEB C#CCOc1cccc(NC(=O)CS(=O)(=O)CC(C)C)c1 71888130 HCPFPLCQMVDAAS-UHFFFAOYSA-N 309.387 1.708 30 40 DDEB CN1CCC(C#N)(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 71882363 HKGIQMRYWFGJBS-AATRIKPKSA-N 314.345 1.712 30 40 DDEB C=C(C)CN1CC[C@@H](N(Cc2noc(C3CC3)n2)C(C)=O)C1 84670800 BAMUBTSEARKXJC-CQSZACIVSA-N 304.394 1.946 30 40 DDEB N#Cc1nccnc1N1CCn2c(nnc2-c2ccccc2)C1 95404379 RFYVDYGDLBPANV-UHFFFAOYSA-N 303.329 1.627 30 40 DDEB C=C(C)C[C@@H](C)C(=O)NCCN1CCN(c2ncccn2)CC1 185206571 WDSMVNXDHIJLSE-OAHLLOKOSA-N 317.437 1.317 30 40 DDEB CC/N=C(/NC[C@@H]1CCC[C@@H]1O)N(C)CCC1CCOCC1 195546215 ASTQPXXXVKYQIC-HOTGVXAUSA-N 311.470 1.861 30 40 DDEB CN(C)c1cc(C/N=C(/N)N2CCOCC2)c2ccccc2n1 225455830 UHZHHHJQMZEDSB-UHFFFAOYSA-N 313.405 1.448 30 40 DDEB CN(CCOc1ccc(C#N)cc1)C[C@@H]1CCS(=O)(=O)C1 96419658 GZMIFKLLFVDCDE-AWEZNQCLSA-N 308.403 1.304 30 40 DDEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)C1CCOCC1)C2 96050036 ZCESQXHDLJFHBH-GOSISDBHSA-N 320.433 1.973 30 40 DDEB COC(=O)[C@@H]1CN(Cc2cn3ccccc3c2C#N)C[C@@H](C)O1 96470152 BTTWPGANGRSDAF-WBMJQRKESA-N 313.357 1.573 30 40 DDEB C=CCNC(=O)NC(=O)CSCCOc1ccc(OC)cc1 50249979 KUDNFXNHGDWJFG-UHFFFAOYSA-N 324.402 1.819 30 40 DDEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccoc2)cc1 17031515 AGVIJIMTWTYQHS-RIYZIHGNSA-N 307.331 1.550 30 40 DDEB C=C(Cl)Cn1c(=O)oc2cc(S(=O)(=O)N(C)C)ccc21 69741234 CXBGRGOLMKDUMS-UHFFFAOYSA-N 316.766 1.597 30 40 DDEB O=c1[nH]c2ccccc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1 524909 HAIQOIPZBFWWEG-CXUHLZMHSA-N 310.269 1.480 30 40 DDEB Cc1csc([C@@H](C#N)C(=O)CCn2cc([N+](=O)[O-])cn2)n1 76020405 KFVKRLZJZRYADR-JTQLQIEISA-N 305.319 1.823 30 40 DDEB CCOC(=O)C(=N/Nc1ccc(C)cc1)/C(C)=N\NC(N)=S 104125045 VURUMBSAHMRPHB-CUIZHSSCSA-N 321.406 1.535 30 40 DDEB CSC(=S)N/N=C/c1c(O)c2ccccc2n(C)c1=O 104830888 USCPDNCXQLLSSJ-VGOFMYFVSA-N 307.400 1.816 30 40 DDEB CC(C)(C)NC(=O)CN1CCN(c2cccc(F)c2C#N)CC1 12542483 AFNPAZSSSDKKJM-UHFFFAOYSA-N 318.396 1.734 30 40 DDEB COc1ccc(-n2ccc(C(=O)n3ncc(C#N)c3N)n2)cc1 57557003 XYASNKKRVCMNBK-UHFFFAOYSA-N 308.301 1.220 30 40 DDEB N#Cc1ccc(NC(=O)COC(=O)c2cnccn2)cc1Cl 3395902 UUUQFTOXNTWXTH-UHFFFAOYSA-N 316.704 1.797 30 40 DDEB C=CCOC[C@H]1C[C@@H]2OCCN(C(=O)c3cccn3C)[C@H]2C1 96250455 IBZQUFQIWDOGSI-KBMXLJTQSA-N 304.390 1.847 30 40 DDEB CC[C@@H]1[C@@H](C(=O)O)CCN1S(=O)(=O)c1ccccc1C#N 287456492 IOQDVPWNOVAFHD-NWDGAFQWSA-N 308.359 1.432 30 40 DDEB Cc1ccc(C[C@H](C)NS(=O)(=O)N(C)CCC#N)c(C)c1 66581600 LWYAAVLLIDUIEQ-AWEZNQCLSA-N 309.435 1.914 30 40 DDEB CCN1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 101315010 CCHHKFAHLNWTBD-CGWHOVSOSA-N 304.437 1.149 30 40 DDEB C=CCNC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1C 8316744 NYKDGVAQXQLYRN-UHFFFAOYSA-N 310.419 1.941 30 40 DDEB N/C(=N/CCCCc1ccc([N+](=O)[O-])cc1)N1CCOCC1 97227339 BYSPEOYQGWAJSC-UHFFFAOYSA-N 306.366 1.564 30 40 DDEB COC[C@@]1(C)NC(=O)N(CC#Cc2ccc(Cl)cc2)C1=O 96455636 MGIMBZWHSWUNNM-OAHLLOKOSA-N 306.749 1.648 30 40 DDEB N#CCCCCS(=O)(=O)Cc1nnnn1-c1ccccc1 58171930 JFSIUUKADGWZBR-UHFFFAOYSA-N 305.363 1.271 30 40 DDEB COC(=O)CN(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 202760430 BRUXNMCRTJPVHH-UHFFFAOYSA-N 305.183 1.595 30 40 DDEB N#Cc1c2c(c(N)[nH]c1=O)[C@H](c1ccccc1)[C@@H](C#N)C(N)=N2 78549985 JFHBAXVSCCONDE-MWLCHTKSSA-N 304.313 1.103 30 40 DDEB COC(=O)[C@@H](C#N)[C@](C#N)(C(=O)OC)[C@@H]1CCCCCC1=O 85409314 YXDVCPLEVGUDPU-UEKVPHQBSA-N 306.318 1.132 30 40 DDEB C[C@@H]1CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C[C@@H](C)O1 203965240 CMHFGRRZFHAJKV-VXGBXAGGSA-N 319.214 1.389 30 40 DDEB Cn1c(N2CCC(C#N)(c3ccccc3)CC2)cc(=O)n(C)c1=O 2086866028 IXHLGVRGKJHDSS-UHFFFAOYSA-N 324.384 1.146 30 40 DDEB Cc1cc(N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)ncn1 585611539 QVFPMTINXZXUBS-GASCZTMLSA-N 306.373 1.624 30 40 DDEB N#CC1(NC(=O)CN2CCC(N3CCCCC3)CC2)CCCC1 52004748 ZVHVOIQUILOKEB-UHFFFAOYSA-N 318.465 1.889 30 40 DDEB N#Cc1ccc(N2CCC(C(=O)NC3=NCCS3)CC2)nc1 12776272 UKVUHFPPBWEAQA-UHFFFAOYSA-N 315.402 1.389 30 40 DDEB CCOC(=O)NCC/C(O)=N/S(=O)(=O)c1ccc(C)cc1 48422738 GOQIPIXPGHACDK-UHFFFAOYSA-N 314.363 1.776 30 40 DDEB N#CCOc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1 409343179 CZGGYGLQIKFWTA-UHFFFAOYSA-N 320.308 1.887 30 40 DDEB COC(=O)c1cncc(/C(O)=N/c2nc(-c3ccccn3)n[nH]2)c1 95453109 AEHUZFSVQYLLBD-UHFFFAOYSA-N 324.300 1.685 30 40 DDEB COc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc(OC)c1 28911400 IFNMSQASYDHTHS-APHBUQMISA-N 316.309 1.932 30 40 DDEB NC(=O)COc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1 32016227 NVYIZNZSRBGHOV-NTEUORMPSA-N 322.320 1.769 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(=O)(=O)CC 218316390 RHAFMNRDZWGJTA-IJEWVQPXSA-N 321.398 1.969 30 40 DDEB C=CCO[C@H]1CCN(CC(=O)N(C)C)[C@H]1Cc1cccnc1 96069936 LMKVWHLDDRSUDE-HOTGVXAUSA-N 303.406 1.358 30 40 DDEB CCOC(=O)/C(=N\Nc1ccccc1)Sc1nncn1C 5592070 WINUAYAISCBIEB-LFIBNONCSA-N 305.363 1.896 30 40 DDEB COc1c2c(c(OC)c3c1OCO3)S(=O)(=O)O[C@@H](C)C2 96336855 IDHDPJPIANJIGN-LURJTMIESA-N 302.304 1.082 30 40 DDEB Cc1ccc(Cn2c(=O)c3cccnc3n(CC#N)c2=O)cc1 5055069 LCMYMKPCNLGQMR-UHFFFAOYSA-N 306.325 1.439 30 40 DDEB COC(=O)CS[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 217552448 GTNBQEDWSXZCLD-CYBMUJFWSA-N 304.371 1.679 30 40 DDEB O=C1CC[C@@]23C[C@H](C=CC=C12)n1c(=O)n(-c2ccccc2)c(=O)n13 1618136 REWBQGXKDPADRT-SCLBCKFNSA-N 321.336 1.300 30 40 DDEB COc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 71279927 UMEJMNXUMKNKMV-UHFFFAOYSA-N 303.362 1.650 30 40 DDEB CS(=O)(=O)N1CCCN(Cc2cc(C#N)ccc2F)CC1 24926095 QDQCCLOIUMXSCW-UHFFFAOYSA-N 311.382 1.165 30 40 DDEB N#Cc1ccc(COC(=O)Cn2nnc(-c3ccccc3)n2)cc1 3306587 BGGLOYYWNQHZCS-UHFFFAOYSA-N 319.324 1.955 30 40 DDEB C=CCSc1nnc(N2CCOCC2)n1C[C@H]1CCCO1 69529431 MSYZNDMIHMRZTA-GFCCVEGCSA-N 310.423 1.572 30 40 DDEB COc1ccccc1N1CCN(C(=O)C[n+]2ccccc2)CC1 35291289 BEIVFGZHJCLCRV-UHFFFAOYSA-N 312.393 1.332 30 40 DDEB C=CCOc1ccccc1C(=O)N[C@H]1CCc2nnnn2CC1 567622343 JCIWFLGZBGVUCH-LBPRGKRZSA-N 313.361 1.373 30 40 DDEB C=CCN(Cc1cccs1)S(=O)(=O)N1CCO[C@@H](C)C1 96427653 XSMCNKQMVCMUKT-LBPRGKRZSA-N 316.448 1.702 30 40 DDEB Cc1cnc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cn1 30936680 GIPQMJYCJBXRSR-UHFFFAOYSA-N 308.345 1.014 30 40 DDEB N#CCc1ccc(OC[C@H](O)CN2CCCC[C@@H]2CCO)cc1 8132659 QRSDHIYNDDRQCH-IAGOWNOFSA-N 318.417 1.729 30 40 DDEB N#Cc1ncn(CC(=O)N(Cc2ccco2)c2ccccc2)n1 69390451 NNLIUBKWGCRIKD-UHFFFAOYSA-N 307.313 1.976 30 40 DDEB C=CCNC(=O)NC(=O)COc1ccc2ccc(=O)oc2c1 3518157 VOTIGMQYNUOXKE-UHFFFAOYSA-N 302.286 1.184 30 40 DDEB C[C@@H](CCc1ccccc1)Nc1c(C#N)c(=O)n(C)c(=O)n1C 14205868 NTQBVXDPVCZWKE-LBPRGKRZSA-N 312.373 1.389 30 40 DDEB COc1ccc(CCN2CCN(C(=O)C(C)(C)C#N)CC2)cc1 71836595 KXTAMIBQTAXKHI-UHFFFAOYSA-N 315.417 1.932 30 40 DDEB C=CCc1cc(C(=O)N[C@H]2CNC(=O)C2)cc(OC)c1OC 95996749 XZKVLCOTRJMVPI-GFCCVEGCSA-N 304.346 1.051 30 40 DDEB Cc1nn(CC(=O)NCc2cccc(Cl)c2)c(N)c1C#N 79065166 RJYBGCHOTCOUDJ-UHFFFAOYSA-N 303.753 1.615 30 40 DDEB C=CCN1C(=O)/C(=C\c2cccc(OC)c2O)C(=O)NC1=S 408903740 YCOFGVMRDOTJTQ-NTMALXAHSA-N 318.354 1.214 30 40 DDEB O=c1[nH]nc(N/N=C\c2ccccc2)n1/N=C/c1ccccc1 31728862 PCIMBJDKKMXNCX-MJZABRMRSA-N 306.329 1.900 30 40 DDEB C=C(Br)CNC(=O)c1cc([N+](=O)[O-])ccc1N 195566535 LQNRXBZFRLEZON-UHFFFAOYSA-N 300.112 1.815 30 40 DDEB Cc1cnn(CCC(=O)N2CCN(c3ccc(C#N)cn3)CC2)c1 71820652 COBZSKNXTOIMHI-UHFFFAOYSA-N 324.388 1.197 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1ccc(OC)c(C)c1 69416809 LQENBGSRNIDFNQ-UHFFFAOYSA-N 312.391 1.554 30 40 DDEB C#CCNC(=O)CN1CCC(CN(C)Cc2ccccc2)CC1 60377458 FPONHIXKZWMUGC-UHFFFAOYSA-N 313.445 1.580 30 40 DDEB C#CCN(CC(=O)N1C[C@H](C)O[C@H](C)C1)Cc1cccc(C)n1 76144191 KMVOITNCCNUKBI-IYBDPMFKSA-N 315.417 1.461 30 40 DDEB N#CC1(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)CCCC1 104650229 YCEOIQYVBILAPG-VXGBXAGGSA-N 303.362 1.114 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)NC(=O)NC1CCCC1 3374690 DLZDJTMOSIYJIL-UHFFFAOYSA-N 317.345 1.714 30 40 DDEB COCCOc1ccccc1CN/C(N)=N/C[C@H]1CCCO1 58405074 SSGKKEAKGGBIPY-CQSZACIVSA-N 307.394 1.295 30 40 DDEB C=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(c1)CC(=O)N2 48332921 MWWOITQQNRCKHK-UHFFFAOYSA-N 316.357 1.763 30 40 DDEB C/N=C1\S[C@H](CC(=O)Nc2ccc(OC)cc2)C(=O)N1C 13452637 WKRSXOWECODOSU-PHIZWAGYSA-N 307.375 1.583 30 40 DDEB C[C@H](CNC(=O)c1ccc(-n2ncc(C#N)c2N)cc1)N(C)C 66240396 YGQIIFCIALURSO-LLVKDONJSA-N 312.377 1.006 30 40 DDEB COCCCN1CNC(=Nc2nc(C)c3ccccc3n2)NC1 19330361 OFACVRCJRNLVSM-UHFFFAOYSA-N 314.393 1.372 30 40 DDEB C/C(=N\NC(=S)NC[C@H]1CCCO1)c1ccc2c(c1)OCO2 8285936 FFNHTARTRGTYHT-YXHQGMJNSA-N 321.402 1.782 30 40 DDEB N#CCCN(CC(=O)NC[C@H]1COc2ccccc2O1)C1CC1 72273187 ZZVXUZLNJGMOES-AWEZNQCLSA-N 315.373 1.321 30 40 DDEB N#Cc1ccc(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)cc1 225800606 KAKWZAMPYIGMHF-AWEZNQCLSA-N 319.324 1.513 30 40 DDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]1(N)C#N 252515674 MMULWJRLWHWYNQ-GMTAPVOTSA-N 315.192 1.181 30 40 DDEB N#Cc1cc2ccccc2nc1N1CCO[C@H](C(=O)NC2CC2)C1 1889108808 UABIMNHECFREGV-INIZCTEOSA-N 322.368 1.590 30 40 DDEB C#CCN1CCN(Cn2c(=O)oc3cc(Cl)ccc32)CC1 29436572 LTTDNCLCLNNPTR-UHFFFAOYSA-N 305.765 1.456 30 40 DDEB Cc1cc(C)nc(N2C[C@H]3CN(c4ncccc4C#N)C[C@@H]3C2)n1 2086850303 QSDNOVDDZNHOJF-HZPDHXFCSA-N 320.400 1.933 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc2c(c1)nc(C(F)(F)F)n2C 102708181 RZERQZSXWSXCST-QMMMGPOBSA-N 324.262 1.661 30 40 DDEB CC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)[C@H]2C[C@@H]2C)cc1 48491745 YAFZUUIKUWDDPQ-ZANVPECISA-N 310.375 1.624 30 40 DDEB Cn1c(NCCc2c[nH]c3ccccc23)c(C#N)c(=O)n(C)c1=O 12906374 DKNVZDSBLRHPLC-UHFFFAOYSA-N 323.356 1.092 30 40 DDEB N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1 5812981 URRZEAKQDXXUKK-UHFFFAOYSA-N 311.297 1.907 30 40 DDEB Cc1cccc(N/C(N)=N/C[C@H]2CN3CCCC[C@@H]3CO2)c1 90064944 WFDWGPBSHUBWIZ-CVEARBPZSA-N 302.422 1.975 30 40 DDEB N#C[C@@H]1COCCN1S(=O)(=O)Cc1ccc(F)c(Cl)c1 95439748 LLHCOBWRRDWTLK-SNVBAGLBSA-N 318.757 1.533 30 40 DDEB COCCN/C(=N/C[C@H]1CCCO1)NCc1ccccc1O 95405063 UKPLIVQVMPKADV-CQSZACIVSA-N 307.394 1.253 30 40 DDEB C[C@@](C#N)(NC(=O)CN1CCO[C@H](c2nccs2)C1)C1CC1 97203734 NPSGOFTTYMAWLP-WFASDCNBSA-N 320.418 1.325 30 40 DDEB C=CCn1cnc2sc(C(=O)OCCOC)c(C)c2c1=O 1971296 CJOUBTDNLRNESA-UHFFFAOYSA-N 308.359 1.756 30 40 DDEB C=CCNC(=O)Cn1cnc2c(cnn2-c2ccc(C)cc2)c1=O 3329577 RAMZLXFZECDKRI-UHFFFAOYSA-N 323.356 1.193 30 40 DDEB CN(C)/C=N/c1nc2cc[nH]c2c(=O)n1COC(=O)C(C)(C)C 65748473 TXSDMMQNNZXCGH-CAOOACKPSA-N 319.365 1.493 30 40 DDEB in-vitro C#CCNC(=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1 66149335 BRHLLNOQCBVWBH-UHFFFAOYSA-N 323.755 1.580 30 40 DDEB O=C(O)CCCCCN/C=C1\C(=O)Oc2ccccc2C1=O 19878129 OLSQMNPFQKHWQF-BENRWUELSA-N 303.314 1.907 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)[C@H]3C[C@H]3c3ccco3)CC2)nc1 71835034 SNKMDINTBZJVOY-CABCVRRESA-N 322.368 1.999 30 40 DDEB CO[C@@H]1[C@H]2C[C@@H]3CN(S(=O)(=O)CC4(C#N)CCCC4)[C@H]1[C@H]3C2 329069658 NABOKLNEPMRNQV-AIEDFZFUSA-N 324.446 1.755 30 40 DDEB C=CCNC(=O)C(=O)Nc1ccc(Br)cc1F 42645875 ORVONAFNAKQFFQ-UHFFFAOYSA-N 301.115 1.829 30 40 DDEB N#C[C@@H](C(=O)NC1CCCC1)C(=O)c1cccc(-c2ncn[nH]2)c1 225470133 DDHGEPUPVKYJGZ-CQSZACIVSA-N 323.356 1.853 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@@H]1c1ccccc1F 52553 FJVUVFPCFMLITB-CYBMUJFWSA-N 307.277 1.585 30 40 DDEB O=C[C@@]12[C@@H]3[C@@H]4[C@H]5[C@@H]6[C@H](CC[C@H]36)O[C@H]1[C@@H]5[C@@H]1[C@@H]3CC[C@@H](O)[C@H]3[C@@H]2[C@H]41 104287105 UGZDBBQRNAWFTH-ZTDIRNAQSA-N 312.409 1.734 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)C[C@@H]3CCCO3)CC2)c1 47074917 KCSVZEVHTRZRNW-AWEZNQCLSA-N 300.362 1.171 30 40 DDEB C[C@@](C#N)(NC(=O)CNc1ccc(Cl)cc1C(N)=O)C1CC1 58175195 MXWVWDLUHZMXSE-HNNXBMFYSA-N 320.780 1.659 30 40 DDEB N#Cc1ccccc1OCCn1cc(-c2nnco2)ccc1=O 58168997 AOBWTZYODZLZMY-UHFFFAOYSA-N 308.297 1.849 30 40 DDEB C=CCc1cc(C(=O)N[C@@H](C)C(=O)NCC)cc(OC)c1OC 58378135 HRVWMWYVRNMLBA-NSHDSACASA-N 320.389 1.687 30 40 DDEB N#CCCNC(=O)CN1CCN(C(=O)CC2CCCCC2)CC1 58341013 PGWLJDXQBFFKJD-UHFFFAOYSA-N 320.437 1.131 30 40 DDEB Cc1cc(N2CCCCC2)nc(N(CCO)CCO)c1C#N 71279536 CJXURBWBLRGJGV-UHFFFAOYSA-N 304.394 1.043 30 40 DDEB Cc1cn2c(n1)CC[C@H](NC(=O)CN(C)c1ccc(C#N)cn1)C2 72279185 LNBKTGNTZLRQKW-AWEZNQCLSA-N 324.388 1.026 30 40 DDEB CC1=CC(=O)/C(=C\Nc2cccc(-c3nnn(C)n3)c2)C(=O)O1 1547201103 WKEQLKIIKMADDO-XYOKQWHBSA-N 311.301 1.203 30 40 DDEB COc1ccc(/C=N\Nc2nc3c(=O)[nH]cnc3[nH]2)cc1OC 35188407 AJVKTLOAWPRDCB-FMQZQXMHSA-N 314.305 1.109 30 40 DDEB C[C@H](Sc1nnnn1CCN(C)C)c1cccc(C#N)c1 225500110 UUDBJJRQACBERL-NSHDSACASA-N 302.407 1.960 30 40 DDEB C#Cc1cccc(NCC(=O)N[C@H](C(=O)NC)c2ccccc2)c1 95417942 TYLSPGAMWKOSTR-SFHVURJKSA-N 321.380 1.683 30 40 DDEB C#CC[C@H](NC(=O)c1cc(C)cc(C)c1Br)C(N)=O 97377786 YEVIPYOQXMNSPU-NSHDSACASA-N 323.190 1.673 30 40 DDEB C#CCn1cc(CN(C)C(=O)c2ccc([N+](=O)[O-])cc2O)cn1 97097760 SIEKSGRJACYQDZ-UHFFFAOYSA-N 314.301 1.402 30 40 DDEB C=CCN(Cc1cccc2c1OCCO2)[C@@H]1CCS(=O)(=O)C1 66559591 OFROYKRANAGODB-CQSZACIVSA-N 323.414 1.633 30 40 DDEB C=CCO[C@@H](C)C(=O)NCCc1nc2c(F)cccc2n1C 71893437 WRPXQMBGMIMWMA-NSHDSACASA-N 305.353 1.962 30 40 DDEB C#CCOc1cccc(CN2CCc3nc(C)[nH]c(=O)c3CC2)c1 19286445 IMFGRNIGEFQNFM-UHFFFAOYSA-N 323.396 1.691 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C2OCCO2)cc1 60348853 BMHJQHAXMYVLHU-CQSZACIVSA-N 322.386 1.474 30 40 DDEB COc1ccccc1NC(=O)C(=O)[C@@H](C#N)CC(C)(C)C=O 1631017 XNUNYRGHHQDACP-LLVKDONJSA-N 302.330 1.958 30 40 DDEB Cn1ncc2c1ncn1nc(CO/N=C/c3ccccc3)nc21 2420039 QCMFOUJVMNJUMZ-CNHKJKLMSA-N 307.317 1.562 30 40 DDEB CCN(/N=C/c1ccc(N(C)C)cc1)c1cc(=O)n(C)c(=O)[nH]1 4042991 CUIWXBUJDNKDRW-GZTJUZNOSA-N 315.377 1.000 30 40 DDEB C[C@@H]1C[C@H](N2CC[C@H](CNc3ncccc3C#N)C2)C(=O)O1 65513004 GEZOSLDVJDYXMH-BZPMIXESSA-N 300.362 1.391 30 40 DDEB C=CCN(CC(=O)O)S(=O)(=O)c1cc(Cl)ccc1C 92464024 CUHQYTKARQJIJT-UHFFFAOYSA-N 303.767 1.910 30 40 DDEB COC[C@H]1CCCN(CCS(=O)(=O)c2ccc(C#N)cc2)C1 81513416 AUWNKJKINCXKSE-HNNXBMFYSA-N 322.430 1.690 30 40 DDEB C[C@]12CCC(=O)N1[C@@H](C(=O)NC1(C#N)CCCCC1)CS2 96995432 IQRSIRNQMFQVHI-RISCZKNCSA-N 307.419 1.783 30 40 DDEB C#Cc1cccc(NC(=O)N2CCN(S(=O)(=O)CC)CC2)c1 71856963 YASHCEIHHRSECJ-UHFFFAOYSA-N 321.402 1.167 30 40 DDEB C=CC[C@@H](C)[C@H](C)N1CCN(CC(=O)N2CCOCC2)CC1 97084256 JJGGTQDZNRWCHA-CVEARBPZSA-N 309.454 1.064 30 40 DDEB C#Cc1cc(F)c(NC(=O)N(C)CC(C)(CO)CO)c(F)c1 95984881 RITLFEWTDWAMTO-UHFFFAOYSA-N 312.316 1.401 30 40 DDEB CCS(=O)(=O)C[C@H](C)N(C)C(=O)COc1ccccc1C#N 79042242 PQQDZHYGZKZNRI-LBPRGKRZSA-N 324.402 1.219 30 40 DDEB N#Cc1cccc(OCCN2C(=O)N[C@]3(CCSC3)C2=O)c1 47350159 VPSNYBNIGAWXME-HNNXBMFYSA-N 317.370 1.365 30 40 DDEB COC(C)(C)CNS(=O)(=O)c1ccc(C#N)cc1Cl 96001985 PYVFFHZRHQKTLG-UHFFFAOYSA-N 302.783 1.915 30 40 DDEB CN(C)c1nccc(N2CCN(c3ccnc(C#N)c3)CC2)n1 342362572 BRSRWKKUNKYKHU-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB N#Cc1ccccc1N1CCCN(C(=O)c2ccc(=O)[nH]c2)CC1 46848441 IFWSODNGPPYXCP-UHFFFAOYSA-N 322.368 1.599 30 40 DDEB O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)/N=C/c2ccccc2O)cc1 100467025 UHOLCZYARRVRMM-KJJQJCSKSA-N 316.313 1.814 30 40 DDEB CCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1 19790592 ZQANQZLXKMYHOU-UHFFFAOYSA-N 318.446 1.684 30 40 DDEB COc1ccc(CCNC(=O)CO/N=C(\N)COC(C)C)cc1 63460420 FVGPGKWARTUWEC-UHFFFAOYSA-N 323.393 1.068 30 40 DDEB O=C(N[C@H]1C/C(=N/O)c2cc3c(cc21)OCO3)C(F)(F)F 6240104 VZPDHWQSJUAYNW-QCOSWEINSA-N 302.208 1.717 30 40 DDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1 92463837 SQVBAHGOLXCEMU-UHFFFAOYSA-N 303.311 1.096 30 40 DDEB C=CCN(CCS(=O)(=O)CCC(N)=O)Cc1cccs1 19540596 HSPXRLCHCPNMGK-UHFFFAOYSA-N 316.448 1.026 30 40 DDEB N#CCc1ccc(OCC(=O)N2CCO[C@H]3CCC[C@@H]32)cc1 71830067 QNIVHOYTTBJPKX-HOTGVXAUSA-N 300.358 1.911 30 40 DDEB CN(C)C(=NCCNc1nccc(C(F)(F)F)n1)N(C)C 97012190 PYDGNEWCPYTHPA-UHFFFAOYSA-N 304.320 1.387 30 40 DDEB Cc1cccc(S(=O)(=O)N[C@H]2CCCn3ncnc32)c1C#N 97020733 AUXQQSFDYYNHGV-LBPRGKRZSA-N 317.374 1.272 30 40 DDEB Cc1nc(CN(C)[C@@H]2CCN(C[C@H](C#N)CCC#N)C2)no1 78899615 GVOKZNKGZQWHCX-UONOGXRCSA-N 302.382 1.328 30 40 DDEB C/N=C1/S/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1C 408929541 KSXQNDQTTKYUQO-KYUUQUQASA-N 307.375 1.648 30 40 DDEB NC(=S)N/N=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 4181086 VLBPUEZVYOLBRT-OQLLNIDSSA-N 307.379 1.752 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C(=O)O 218371952 XACIZAREDWJOIQ-NQBHXWOUSA-N 313.762 1.835 30 40 DDEB COc1cccc(CC(=O)N2CCN([C@H](C)CC#N)CC2)c1 71832814 DEWFKHOGSXIZBE-CQSZACIVSA-N 301.390 1.684 30 40 DDEB NC(=S)N/N=C/c1ncccc1OCc1cccc(N)c1 5580665 SVUREEUWZXLPNM-QGMBQPNBSA-N 301.375 1.410 30 40 DDEB C[C@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@]1(O)NC2=O 1087502 ZGJJMIGIWNLDBB-BYMSMCERSA-N 306.325 1.172 30 40 DDEB O=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(Cl)cc1 3176798 ZDGKAPBBFJVVCE-UHFFFAOYSA-O 319.768 1.233 30 40 DDEB CC[C@@H]1CN(c2nnc(C)c(C)c2C#N)CCN1C[C@H](C)O 106906103 QSORTSHQZKWJIH-SMDDNHRTSA-N 303.410 1.247 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CN(C[C@@H](C)O)c1ccccc1 58333141 QOVQTAMYTSHGSW-PBHICJAKSA-N 303.406 1.928 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 58406349 SQFQLPFKHNGPMF-RWMBFGLXSA-N 305.378 1.170 30 40 DDEB C[C@H](C(=O)N[C@H](C#N)[C@@H]1CCOC1)N1CCc2ccccc2C1 95398830 LXESZRAGCFGLRX-KBRIMQKVSA-N 313.401 1.478 30 40 DDEB CC[C@@H](C(=O)N[C@H](C#N)c1ccccc1F)N1CCCC1=O 95991474 RLMOQKIUSJEUAA-KGLIPLIRSA-N 303.337 1.908 30 40 DDEB CCN1CCO[C@H](C(=O)N[C@@H](C#N)c2cccc(Cl)c2)C1 78966044 MIVSGKJIPUJRCX-KBPBESRZSA-N 307.781 1.742 30 40 DDEB C/N=C1/S/C(=C\c2ccc(OCC(=O)OC)cc2)C(=O)N1C 408848175 QNVSJXNYJRPJRU-BAOZAAMPSA-N 320.370 1.770 30 40 DDEB C[C@@H]1CN(C[C@@H]2CCCN2c2ccc(C#N)nn2)C[C@@H](C)O1 160492398 XTDACOAFDRCFFX-NFAWXSAZSA-N 301.394 1.426 30 40 DDEB C[C@@H](S)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 4775702 AENCNASUMGVVEB-ANLVUFKYSA-N 301.280 1.686 30 40 DDEB N#Cc1cccc(C(=O)Nc2ccc(N3CCNC(=O)C3)cc2)c1 32912876 NXGLNSQUNOZFKK-UHFFFAOYSA-N 320.352 1.747 30 40 DDEB N#CC1(C#N)[C@H]2C=C[C@H](C1(C#N)C#N)[C@@]13CC(=O)O[C@H]1C=C[C@@H]23 104281136 DNSIQTIUPSHMFJ-QLLRCSDMSA-N 302.293 1.357 30 40 DDEB C=CCCC(=O)N1CCC[C@@]2(CC1)CCN(CCOC)C2=O 108530389 FHMZLGDWLQWZPF-QGZVFWFLSA-N 308.422 1.830 30 40 DDEB Cc1c(-n2cnc(C#N)n2)nn2c(C(F)(F)F)nnc2c1C 92583696 QCXBDMDUFZJSCW-UHFFFAOYSA-N 308.227 1.212 30 40 DDEB CCNC(=O)CN/C(=N\[C@@H](C)[C@H]1CCCO1)NC1CCCC1 69657805 BDXNRJYYZUHSNL-GXTWGEPZSA-N 310.442 1.168 30 40 DDEB N#CC1(C(=O)NC[C@H](O)COc2ccc(F)cc2)CCCC1 89793245 OVAFVSXAJQZTKO-ZDUSSCGKSA-N 306.337 1.766 30 40 DDEB C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)Cn1cc(C#N)ccc1=O 521395018 QMZBNLZJIISLDP-AAEUAGOBSA-N 316.361 1.124 30 40 DDEB CCn1ccnc1C(O)=Nc1ccnn1[C@H]1CCS(=O)(=O)C1 329901326 OMSQCGCGSWSIPV-JTQLQIEISA-N 323.378 1.095 30 40 DDEB C=CCN1C(=O)COC2(CCN(C(=O)c3ccc[nH]3)CC2)[C@H]1C 96070254 CXPYQRIKLWKCSG-CYBMUJFWSA-N 317.389 1.423 30 40 DDEB N#Cc1ccccc1CN1CC(F)(F)C[C@@]2(CCNC2=O)C1 585093201 JBKWAHJQEHIJRP-HNNXBMFYSA-N 305.328 1.906 30 40 DDEB N#CCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 5604145 AYSYRARTRIUBEB-SFQUDFHCSA-N 315.354 1.901 30 40 DDEB CSc1ncc(C#N)c(N2CCC[C@@H](NC(=O)C3CC3)C2)n1 1889071932 YBANKIRISROEAP-GFCCVEGCSA-N 317.418 1.565 30 40 DDEB CCOc1cc(C#N)ccc1OCC(=O)NC(C)(C)C(=O)OC 23152167 HETKRNPGVRBNOA-UHFFFAOYSA-N 320.345 1.404 30 40 DDEB O=C(CNC(=O)NCc1ccco1)NCC#Cc1ccccc1 56329137 QLSMFJXHBJJHQG-UHFFFAOYSA-N 311.341 1.247 30 40 DDEB Cc1nc(SCC#N)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 9722355 HWXOGPOIJYGXKD-UHFFFAOYSA-N 319.390 1.070 30 40 DDEB CC(C)[C@@H](C#N)N1CCN(Cc2ncn(-c3ccccc3)n2)CC1 95987419 HQEKZESUSIGPSP-QGZVFWFLSA-N 324.432 1.933 30 40 DDEB C=CCNS(=O)(=O)c1ccc(OCC(=O)OC)c(CC)c1 226744233 JLNWDTUMGFBROV-UHFFFAOYSA-N 313.375 1.265 30 40 DDEB NC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCCCC1 98087435 FPPTWJNYRGEKON-DHDCSXOGSA-N 307.379 1.752 30 40 DDEB CCOC(=O)C(=N/Nc1ccc(C)cc1)/C(C)=N/NC(N)=S 16951995 VURUMBSAHMRPHB-VKXALQBDSA-N 321.406 1.535 30 40 DDEB Cc1nnc(N(C)CC2CCN(C[C@@H](C)O)CC2)c(C#N)c1C 69665876 SIPIKBSQRHQFBK-GFCCVEGCSA-N 317.437 1.494 30 40 DDEB CNC(=O)C1(NS(=O)(=O)c2ccc(C#N)cc2)CCCCC1 56128843 AGZYZFVIKQCUNV-UHFFFAOYSA-N 321.402 1.285 30 40 DDEB CC[C@H]1CCc2c(sc(=O)n2CC(=O)N(C)CCC#N)C1 65515178 ZVDGLUKRDKTXMF-NSHDSACASA-N 307.419 1.797 30 40 DDEB Cc1cc(C(=O)N[C@H](C#N)[C@H]2CCOC2)nn1-c1ccccc1 69451883 WQUTVRUFQXTJAK-XJKSGUPXSA-N 310.357 1.839 30 40 DDEB Cn1cc([C@@](C)(O)CNc2ccc([N+](=O)[O-])c(C#N)c2)cn1 97144939 XHXVJCDBXVVVIB-AWEZNQCLSA-N 301.306 1.520 30 40 DDEB N#CCn1nc2c(cc1=O)CN(C(=O)OCc1ccccc1)CC2 84539403 FTMFMDDZDDDFDO-UHFFFAOYSA-N 324.340 1.462 30 40 DDEB C[C@H](C#N)NS(=O)(=O)c1c(F)cccc1Br 95439288 DREDGWXNXMXYND-ZCFIWIBFSA-N 307.144 1.779 30 40 DDEB Cc1ccc(S(=O)(=O)/N=C(/CCC(=O)O)CC(=O)O)cc1 98073688 NYWKCIIVUGUQOX-UVTDQMKNSA-N 313.331 1.464 30 40 DDEB C=CCNS(=O)(=O)c1cc(-c2nc(C)no2)ccc1OC 227153886 HEENTQBTPBLBJL-UHFFFAOYSA-N 309.347 1.518 30 40 DDEB Cn1cc(/C=C2\CCc3sccc3C2=O)c(=O)n(C)c1=O 96403344 ULVZMPHTYJISDZ-VQHVLOKHSA-N 302.355 1.358 30 40 DDEB C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)C1CCOCC1)C2 96050035 ZCESQXHDLJFHBH-SFHVURJKSA-N 320.433 1.973 30 40 DDEB C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C[C@@](C)(O)[C@@H]1CC[C@H](C)[C@@H]21 5742610 OJKCRFRTPJLEBQ-SRHCDUOGSA-N 308.374 1.833 30 40 DDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)Cc2ccsc2)C1 225802369 NIAYNURJOXIXBN-GFCCVEGCSA-N 314.370 1.632 30 40 DDEB Cc1nc(OCCN2CCOCC2)c(C#N)c2c1CCCC2 20676327 DZAOEUSFAPNNIL-UHFFFAOYSA-N 301.390 1.852 30 40 DDEB N#CCCNC(=O)CN1CCC([C@@H](O)c2ccccc2)CC1 29479861 GLCZWFBIBNURGL-KRWDZBQOSA-N 301.390 1.462 30 40 DDEB N#CCOc1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)cc1 25181902 ZQVRIFQXGAGTRM-UHFFFAOYSA-N 320.312 1.817 30 40 DDEB C=CCNC(=O)NC(=O)CN1CCSC[C@H]1c1ccccc1 72286227 XNZOFUYPPJFLOA-AWEZNQCLSA-N 319.430 1.788 30 40 DDEB C=CC/N=C(/NCCCOC)NCc1nnc2n1CCCCC2 78751934 NGLKPKNGMWCXIA-UHFFFAOYSA-N 320.441 1.262 30 40 DDEB C[C@H](O)[C@H]1CN(c2ncc(Br)cc2C#N)CCO1 518724219 NFUZTFCJYZVUFY-GZMMTYOYSA-N 312.167 1.302 30 40 DDEB C=CCN(CC=C)S(=O)(=O)c1cnn(-c2ccccn2)c1 72239019 QFHGUGIRROJJCT-UHFFFAOYSA-N 304.375 1.630 30 40 DDEB C=CCOC[C@@H]1CN(Cc2nccn2C)Cc2ccnn2C1 96189010 FSWHLKQQTSBMHR-CQSZACIVSA-N 301.394 1.451 30 40 DDEB C/N=C(/NCc1nc(C)cs1)N[C@H]1CCN(C(=O)C(C)C)C1 97229934 ALFVXTQOEQXRFZ-LBPRGKRZSA-N 323.466 1.373 30 40 DDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)/N=c1/[nH]nc(-c2ccoc2)[nH]1 68116991 WVMSZYSPXWFXJK-JTQLQIEISA-N 323.312 1.764 30 40 DDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C 5156935 RGVIGJYXPRYZRZ-JAZJYCRLSA-N 324.427 1.616 30 40 DDEB CCc1ccc([C@@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 40024818 CPXWLVKIDHFOHC-LLVKDONJSA-N 312.373 1.691 30 40 DDEB Cc1cc(CN2CCN(c3nnc(C)c(C)c3C#N)CC2)on1 29430975 AGEKHVYSTBQMDK-UHFFFAOYSA-N 312.377 1.584 30 40 DDEB Cc1nn(CCN2C(=O)c3ccccc3C2=O)c(=O)c(C#N)c1C 7441411 CKKCNZORFBKRNL-UHFFFAOYSA-N 322.324 1.028 30 40 DDEB CN(C)S(=O)(=O)c1cc(C(=O)OCC#N)ccc1Cl 8394745 UVRLWPYMLJTQLH-UHFFFAOYSA-N 302.739 1.271 30 40 DDEB CCOc1ncccc1CNS(=O)(=O)c1ccc(C#N)cc1 28041861 VJDWBVZXCYEJHI-UHFFFAOYSA-N 317.370 1.830 30 40 DDEB Cc1cnn([C@@H](C)[C@H](C)NCC(=O)NC2(C#N)CCCC2)c1 69778781 JJRNUMKMIWMLFW-KBPBESRZSA-N 303.410 1.683 30 40 DDEB N#CCCn1ncc2c(NCCNc3ncccn3)ncnc21 65519991 FLTVFYPXBSXHAY-UHFFFAOYSA-N 309.337 1.054 30 40 DDEB C=CCNC(=O)c1ccc(NC[C@@H](C)N2CCOC[C@@H]2C)nc1 110588691 HVEKIRQIEOEMNP-KGLIPLIRSA-N 318.421 1.519 30 40 DDEB C[C@H](O)C[C@@H]1COCCN1C(=O)NCC#Cc1ccccc1 97161941 JGBDXSFJXXYYBW-GOEBONIOSA-N 302.374 1.219 30 40 DDEB N#Cc1cnn(CCNC(=O)[C@H]2SCCc3sccc32)c1 96431094 KITQLGCMONSBBR-ZDUSSCGKSA-N 318.427 1.963 30 40 DDEB C=CCO[C@H]1CN(S(=O)(=O)c2cccnc2)[C@@H]2CCCO[C@H]12 96187049 PXQNKPXJJJRBLE-ILXRZTDVSA-N 324.402 1.205 30 40 DDEB Cc1cc(CNC(=O)c2cc(C#N)c[nH]2)ccc1S(C)(=O)=O 96467901 ZXLTZJZTASLNIB-UHFFFAOYSA-N 317.370 1.528 30 40 DDEB COC(=O)[C@H](C#N)[C@@](C#N)(C(=O)OC)[C@H]1CCCCCCC1=O 247830912 LHCMXSTVBVFKTQ-MKBNYLNASA-N 320.345 1.522 30 40 DDEB Cc1sc(NC(=O)CSc2n[nH]c(N)n2)c(C#N)c1C 12692015 OXCUVJKFSGXLHZ-UHFFFAOYSA-N 308.392 1.668 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(F)c3)[C@@]12C#N 19857686 UJXFATCZGXBJMK-MRVWCRGKSA-N 300.293 1.260 30 40 DDEB CN1C(=O)C(/C(N)=N\OCCOC(C)(C)C)=C(N)C12CCCC2 50957211 ZLYWZFPSUBRGIO-UHFFFAOYSA-N 324.425 1.088 30 40 DDEB CCN1CCC(CNC(=O)CNc2ccc(C#N)cc2)CC1 58393625 UMDWLMHHJWPTHK-UHFFFAOYSA-N 300.406 1.818 30 40 DDEB CCOCCN1CCN(CC(=O)Nc2sccc2C#N)CC1 69627350 GTXXXKMOFZLHPA-UHFFFAOYSA-N 322.434 1.212 30 40 DDEB N#CCNC(=O)c1ccc(I)c(F)c1 69948033 AAXUTSDNWZIEEA-UHFFFAOYSA-N 304.062 1.684 30 40 DDEB C[C@H](Nc1ccc(CC(=O)N(C)C)cc1)C(=O)N(C)CCC#N 71902509 UBMCFSDDUNVCHH-ZDUSSCGKSA-N 316.405 1.490 30 40 DDEB COC(=O)[C@@H](O)C1CCN(Cc2ccc(F)cc2C#N)CC1 95432440 NSRBLCUDODYOEK-HNNXBMFYSA-N 306.337 1.443 30 40 DDEB Cn1nc(C(F)(F)F)c(I)c1C#N 72339372 IERYCFCLZHXMHH-UHFFFAOYSA-N 301.009 1.915 30 40 DDEB CO[C@H]1CCC[C@H]1OC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 78985563 MZFBIGVAPKEGKY-LSDHHAIUSA-N 318.373 1.907 30 40 DDEB O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccc(O)cc2)c1 5751068 VEZQDTVEYMLZAJ-NTEUORMPSA-N 321.314 1.613 30 40 DDEB N#Cc1cccc(C(=O)NCC2CCN([C@H]3CCOC3)CC2)c1 575606600 KQFJFMAGVZNWDH-KRWDZBQOSA-N 313.401 1.789 30 40 DDEB COC(=O)C[C@H]1CC2=C(C(=O)c3c(O)cccc3C2=O)[C@H](C)O1 14612144 FMEUWIKCSICJBO-DTWKUNHWSA-N 316.309 1.808 30 40 DDEB biogenic C=CCNC(=O)CN1CCN(c2nc3ccccc3s2)CC1 22015693 IPAPYYOMUFCKAU-UHFFFAOYSA-N 316.430 1.721 30 40 DDEB CC(=O)C1=C(c2ccc(F)cc2)N(C(C)=O)n2cnnc2S1 1432467 QJHZFXIBTIECHW-UHFFFAOYSA-N 318.333 1.965 30 40 DDEB COc1cccc([C@H](C#N)NC(=O)CN(C)C(C)C)c1OC 70037237 NTZNIIFMSAQVCV-ZDUSSCGKSA-N 305.378 1.725 30 40 DDEB CC(C)CNS(=O)(=O)c1ccc(C(=O)N(C)CCC#N)cc1 69452506 NQMZFXBIHNJTES-UHFFFAOYSA-N 323.418 1.607 30 40 DDEB N#Cc1ccc(NC(=O)COC(=O)[C@H]2CCCO2)cc1Cl 7033814 VCLBVELXESIFQF-GFCCVEGCSA-N 308.721 1.872 30 40 DDEB COc1ccc(CN2CCN(CC#N)CC2)c(Cl)c1OC 92936525 QHMBSBYJQDABCL-UHFFFAOYSA-N 309.797 1.998 30 40 DDEB Cc1cn2c(n1)CC[C@@H](NC(=O)CN(C)c1ccc(C#N)cn1)C2 72279186 LNBKTGNTZLRQKW-CQSZACIVSA-N 324.388 1.026 30 40 DDEB N#Cc1cccc(CNC[C@@]2(N3CCOCC3)CCSC2)c1 71825253 KHMXFKZETJLFQD-KRWDZBQOSA-N 317.458 1.856 30 40 DDEB CCO[C@H]1C[C@H]1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 71804255 GLBYAPZKUDWDBM-KGLIPLIRSA-N 300.362 1.027 30 40 DDEB CC[S@](=O)CCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 75612336 ZHNICFUPBHKDOJ-GOSISDBHSA-N 320.823 1.259 30 40 DDEB O=C1NN=C(C(F)(F)F)/C1=N/Nc1cccc([N+](=O)[O-])c1 13408033 HWYPJWGJGYCWBT-UHFFFAOYSA-N 301.184 1.411 30 40 DDEB biogenic C#CCN(C)Cc1nc(C2(O)CCN(CC3CC3)CC2)cs1 225470138 GVFPLCPTQXBOOS-UHFFFAOYSA-N 319.474 1.902 30 40 DDEB biogenic,in-vitro N#Cc1cnn(CCNC(=O)[C@H]2SCCc3ccccc32)c1 96431095 GXYCJADTOFEWKQ-HNNXBMFYSA-N 312.398 1.902 30 40 DDEB Cc1cc(OCC2CCN(c3nccnc3C#N)CC2)ncn1 1565520893 ZTEFFAJHPNBGOF-UHFFFAOYSA-N 310.361 1.742 30 40 DDEB CN(CC(C)(CO)CO)c1ccc(Br)cc1C#N 195558304 DQIHXQPPAQZIFR-UHFFFAOYSA-N 313.195 1.748 30 40 DDEB CC(=O)/C(=C/N1CC(=O)NC1=S)C(=O)Nc1ccccc1C 1636497 KLWZXERNIZKRGE-XFFZJAGNSA-N 317.370 1.123 30 40 DDEB Cc1ccc(C(=O)N2CCCN(c3ncccc3C#N)CC2)n1C 55742480 LFWRKVBYROBAOY-UHFFFAOYSA-N 323.400 1.953 30 40 DDEB O=C(Oc1ccccc1)ON1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1 102925508 MAOVAVRJJKWHAF-DDHJBXDOSA-N 301.254 1.055 30 40 DDEB C=CCN1C(=O)N=C(O)/C(=C(/C)NN2CCCCCC2)C1=O 17249152 UCOOZBBFZNVGSB-VAWYXSNFSA-N 306.366 1.746 30 40 DDEB C=CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)Cc1cccs1 65415473 HMYDMLHKWMGQQB-UHFFFAOYSA-N 315.402 1.906 30 40 DDEB N#Cc1cnc(S[C@H]2CCN(c3ccccc3)C2=O)nc1N 68044375 VRNJIMXRONDVSW-LBPRGKRZSA-N 311.370 1.828 30 40 DDEB C=CC[C@@H](C)[C@@H](C)N1CCN(CC(=O)N2CCOCC2)CC1 97084254 JJGGTQDZNRWCHA-HZPDHXFCSA-N 309.454 1.064 30 40 DDEB CC[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 9690529 KNKPHWBIPMQKDL-LBPRGKRZSA-N 312.373 1.561 30 40 DDEB CNS(=O)(=O)Cc1cccc(CNc2cnccc2C#N)c1 95455622 VDWCAPFAMDXDSC-UHFFFAOYSA-N 316.386 1.615 30 40 DDEB C=C(C)CN(CC)C(=O)CN(C)CCN(C)C1CCN(C)CC1 95446690 XNTDCPKVXACWBI-UHFFFAOYSA-N 324.513 1.369 30 40 DDEB C#CCn1cc(CN(C)[C@H]2CCc3ccccc3NC2=O)cn1 225399228 SXJARAJMQFWHHU-KRWDZBQOSA-N 308.385 1.902 30 40 DDEB CNC(=O)C[C@H]1CN(Cc2ccccc2C#N)Cc2ccnn21 585111636 DVFWOCQAEFJRQT-INIZCTEOSA-N 309.373 1.448 30 40 DDEB NC(=O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1 5898939 NFIPZKYMTTVDHW-REZTVBANSA-N 315.289 1.300 30 40 DDEB N#Cc1ccc([C@H]2SCC(=O)N2CCN2CCOCC2)cc1 19898648 NNPKEPNQLWLXPF-MRXNPFEDSA-N 317.414 1.464 30 40 DDEB N#CC1(NC(=O)Cn2nc(C3CC3)ccc2=O)CCCCC1 575618574 DGTNLJBMCQTHMD-UHFFFAOYSA-N 300.362 1.463 30 40 DDEB CN(C)c1cccc(CNC(=O)CN(C)c2ccc(C#N)cn2)c1 69434041 XWKGYPSMWUXNNQ-UHFFFAOYSA-N 323.400 1.772 30 40 DDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1 101312512 KSTPRUZYANBWIB-GNSSOAERSA-N 324.427 1.616 30 40 DDEB CCCCCCCN(CCO)Cc1nc2c(cnn2C)c(=O)[nH]1 103606571 RVMIKFXNRIGOHQ-UHFFFAOYSA-N 321.425 1.421 30 40 DDEB C=CCc1cc(/C=C2\NC(=S)NC2=O)cc(OCC)c1O 100222987 ZMWRPMNQOWZZKT-XFFZJAGNSA-N 304.371 1.865 30 40 DDEB C=CCNC(=O)[C@@H](C)N(C)CCc1ccc(OC)c(OC)c1 36397378 SSRBZZQLPVSEMG-CYBMUJFWSA-N 306.406 1.869 30 40 DDEB N#CCSc1nc2nccnc2c(=O)n1Cc1ccccc1 6818529 LOLJKLGKDUNOKM-UHFFFAOYSA-N 309.354 1.850 30 40 DDEB N#Cc1ccc(N2CCC[C@H]2C(=O)N2CCSCC2)nc1 66818233 OOPWPVQYYOIPMV-ZDUSSCGKSA-N 302.403 1.497 30 40 DDEB C[C@@]1(c2ccc(OC(F)(F)F)cc2)NC(=O)N(CC#N)C1=O 71186294 HJJJKJCAMISHAT-LBPRGKRZSA-N 313.235 1.876 30 40 DDEB C#CCN1CCN(C(=O)CN(C#N)c2cc(C)ccc2F)CC1 96455731 VICJDOGQIZCONI-UHFFFAOYSA-N 314.364 1.199 30 40 DDEB C#CCN(CC#C)C(=O)c1c[nH]c(C)c(Br)c1=O 96500659 CLFBRUHGTRGRBH-UHFFFAOYSA-N 307.147 1.154 30 40 DDEB CC(=O)c1cccc(OC[C@H](O)CN(CCC#N)CCC#N)c1 32682405 NPSYIKCTVKDAMF-MRXNPFEDSA-N 315.373 1.758 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)NC[C@@H]2CCCC[C@H]2O)c1 77939764 VBXXEAPAPWLIQZ-DZGCQCFKSA-N 300.358 1.274 30 40 DDEB CC[C@H]1[C@H](C(=O)O)CCN1S(=O)(=O)c1ccccc1C#N 287456489 IOQDVPWNOVAFHD-NEPJUHHUSA-N 308.359 1.432 30 40 DDEB O=S1(=O)C[C@@H](/N=C/c2ccc(Br)cc2)[C@@H](O)C1 5893882 DMNDQFYFQOPYNG-FOSWRRAVSA-N 318.192 1.026 30 40 DDEB Cc1ncnc(N2C[C@H]3CN(c4cccc(C#N)n4)C[C@@H]3C2)c1C 1889078078 GAIQMWKISDEGPN-HUUCEWRRSA-N 320.400 1.933 30 40 DDEB CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)Cc1ccc(C#N)cc1 1614937151 HFSSQOBHZVRXMQ-ZMSDIMECSA-N 300.358 1.506 30 40 DDEB COc1cncc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)n1 225394291 BKSFYSCAMLUVHZ-AWEZNQCLSA-N 324.340 1.650 30 40 DDEB C[C@@H](C#N)On1c(S[C@@H](C)C#N)nc2ccccc2c1=O 529562 AEMHDWSJCHFJSF-UWVGGRQHSA-N 300.343 1.741 30 40 DDEB CO[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2 84001750 DFJAIEKHAKUCRH-VIFPVBQESA-N 315.347 1.528 30 40 DDEB CCOC(=O)[C@H]1[C@H](C(C)C)[C@]2(C#N)C(=N)O[C@]1(C)C2(C#N)C#N 102982812 ATIXZNRVXNYSEC-FJXFWJLJSA-N 314.345 1.761 30 40 DDEB C=CCNC(=O)NC(=O)CN(CC)Cc1cccc([N+](=O)[O-])c1 48041154 LBPPRMHNJUHKSR-UHFFFAOYSA-N 320.349 1.429 30 40 DDEB C#CCN(C(=O)c1sccc1CC)[C@H]1CCS(=O)(=O)C1 78499376 YUGOWAYXPLKNIS-LBPRGKRZSA-N 311.428 1.573 30 40 DDEB Cc1cccc(S(=O)(=O)/N=C(\O)[C@H]2CCN(C)C(=O)C2)c1 48511854 PDVFAOPBSPBRDO-NSHDSACASA-N 310.375 1.509 30 40 DDEB C/C(=N\OCC(=O)NCC(C)C)c1ccc2c(c1)OCCO2 6598141 GWOIWEITTHIXMC-LDADJPATSA-N 306.362 1.971 30 40 DDEB Oc1ccccc1/C=N/Nc1nc2ccccc2n2nnnc12 4648807 SSNSIZYOHQFRQW-CXUHLZMHSA-N 305.301 1.824 30 40 DDEB C[C@]1(C(=O)NC(=S)/N=C2\NCCS2)CC1(Cl)Cl 5783360 KUVZJCAWDNYXBZ-MRVPVSSYSA-N 312.247 1.664 30 40 DDEB C=CCN/C(=N/CCCOCC)NC[C@@H]1CCN(C(C)C)C1 69514303 BGNDBSUVARRAJD-INIZCTEOSA-N 310.486 1.865 30 40 DDEB CC(C)CCNC(=O)COCC(=O)Nc1ccc(C#N)cc1 19823521 YDKSPPJYOHNKFJ-UHFFFAOYSA-N 303.362 1.676 30 40 DDEB Cc1cc(C)n(C[C@@H](C)C/N=C(/N)NCCc2ccccn2)n1 72272511 JBXFZRGUIRQRCK-ZDUSSCGKSA-N 314.437 1.678 30 40 DDEB C#CCNC(=O)NCc1ccc(COC2CCOCC2)cc1 95433470 HBYXQMUDIXWACP-UHFFFAOYSA-N 302.374 1.815 30 40 DDEB C=CCN1CCC(NC(=O)NCC(C)(C)[C@H](O)C(C)C)CC1 95436903 KUAZCWMSYZAOHL-OAHLLOKOSA-N 311.470 1.979 30 40 DDEB N#CCCN(CC1CCC1)S(=O)(=O)CCc1ccccn1 95959509 IYOOHSKCZBVUSE-UHFFFAOYSA-N 307.419 1.970 30 40 DDEB C=CCN1/C(=N\C(=O)[C@H](C)CC)S[C@H]2CS(=O)(=O)C[C@@H]21 32504421 WTYVRUOYXSDSLS-FCXWAQPUSA-N 316.448 1.316 30 40 DDEB COc1ccccc1[C@@H](C)N(C)C(=O)Cn1cnc(C#N)c1C#N 195565555 FZRMWLZUKQFMGB-GFCCVEGCSA-N 323.356 1.855 30 40 DDEB CC/N=C(/NC[C@@H]1CCCN1CC)N1CCC(OCC)CC1 195536630 XEPFJQRVVCXJRH-HNNXBMFYSA-N 310.486 1.937 30 40 DDEB CC[C@H](C)NC(=O)N1CCc2c(COCC#N)nn(C)c2C1 96259894 NUEZHSPTIKKJMU-NSHDSACASA-N 305.382 1.326 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(C#N)C(=O)O 252517056 ZEBIXMOSITZGEQ-LOWVWBTDSA-N 313.762 1.835 30 40 DDEB N#Cc1ccc(Cl)cc1NC(=O)Cn1cnc([N+](=O)[O-])c1 24828831 KYPGXCJQXNFYTF-UHFFFAOYSA-N 305.681 1.955 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3cccc(Cl)c3)[C@]12C#N 100157829 VOUJMRQCSXITDO-YUTCNCBUSA-N 316.748 1.775 30 40 DDEB Cn1c(COc2ccc(C#N)cc2Cl)cc(=O)n(C)c1=O 40479327 AQAWINQUSQJGIV-UHFFFAOYSA-N 305.721 1.188 30 40 DDEB Cc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1 2581681 VBADXWNYRPZYSR-GIJQJNRQSA-N 310.361 1.774 30 40 DDEB CCCCN/C(N)=N/CCc1ccc(OC)c(OC)c1OC 70020586 JMDZQPIPJUQQGN-UHFFFAOYSA-N 309.410 1.959 30 40 DDEB COCCNC(=S)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 3283960 GFWOHGPDKYXDPG-VGOFMYFVSA-N 316.770 1.693 30 40 DDEB C#CCCOc1ccc(CN2C[C@@H](C)O[C@@H](C(N)=O)C2)cc1 92007261 UBIFYELARMPSNS-CZUORRHYSA-N 302.374 1.163 30 40 DDEB C[C@@H](NS(=O)(=O)CCCCC#N)C(=O)NC1CCCC1 68899866 DVXIGSBMEITWET-LLVKDONJSA-N 301.412 1.047 30 40 DDEB CC(C)CNC(=O)[C@H]1CSCN1C(=O)c1cccc(C#N)c1 71185551 HZEYJCGEZDMBLD-CQSZACIVSA-N 317.414 1.846 30 40 DDEB Cc1cnn(C[C@@H]2CCCN2CC(=O)N(C)C(C)(C)C#N)c1 72253320 JXUUXKMHNWFDOU-AWEZNQCLSA-N 303.410 1.417 30 40 DDEB N/C(=N/CC1(c2ccccc2)CCOCC1)NC[C@H]1CCCO1 95393745 ZDLPYNBJRZPIRU-MRXNPFEDSA-N 317.433 1.818 30 40 DDEB CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)C(=O)O 218371843 ZEBIXMOSITZGEQ-GMXVVIOVSA-N 313.762 1.835 30 40 DDEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O 218066684 IJYLUDTWXRDCBD-IPYPFGDCSA-N 323.370 1.279 30 40 DDEB C=CCC(=O)N1C[C@@H](OCc2ccncc2)[C@H]2OCCC[C@H]21 96065956 LDFSFOFRPNBPJF-INMHGKMJSA-N 302.374 1.933 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)CC[C@H]3CCCO3)CC2)c1 46332005 IQFMSYVFCFPWFF-OAHLLOKOSA-N 314.389 1.561 30 40 DDEB N/C(=N/[N+](=O)[O-])Nc1ccc(NC(=O)OC[C@H]2CCCO2)cc1 4564941 UNWKPXBTYSLHJE-LLVKDONJSA-N 323.309 1.332 30 40 DDEB CCOC(=O)[C@@H](C#N)[C@@H](c1cccnc1)c1[nH]c(C)nc1O 125541 NNOKZEKOXJCBCU-NWDGAFQWSA-N 300.318 1.654 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCOC(C)(C)C1 71843095 FYQRTTWCHFONKW-UHFFFAOYSA-N 318.421 1.984 30 40 DDEB C#CCNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 21903293 JYLAECCOXGWWDF-UHFFFAOYSA-N 306.387 1.224 30 40 DDEB C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1CC=N2 103526189 YFAWZABOWRPSKL-YPMHNXCESA-N 312.377 1.322 30 40 DDEB N#Cc1cccc(OCC(=O)N2CCN(c3cnccn3)CC2)c1 44908605 BOWQKYOHLHOUBX-UHFFFAOYSA-N 323.356 1.076 30 40 DDEB C#CCN(Cc1ccc(C)cc1)C(=O)Cc1c(C)nc(C)[nH]c1=O 58331271 GSJDXCIPRMFANJ-UHFFFAOYSA-N 323.396 1.900 30 40 DDEB C=CCN1C(=O)C(=O)N(Cc2nc3ccccc3s2)C1=O 6552749 AXOQICVMQUGUJA-UHFFFAOYSA-N 301.327 1.773 30 40 DDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN[C@H](C)C(C)(C)C)CC1 91620640 HSUGPGVZQRDVBC-CABCVRRESA-N 308.470 1.703 30 40 DDEB CNc1cc(N2CCC[C@@H]2CNc2ccc(C#N)cn2)ncn1 71859441 RQRFHKQBDPTUCS-CYBMUJFWSA-N 309.377 1.866 30 40 DDEB C=CCCO[C@H](C)C(=O)N1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1 78900744 XMBPQZAPJOKWDJ-VXGBXAGGSA-N 320.393 1.196 30 40 DDEB C=CCNS(=O)(=O)c1ccc(C)c(C(=O)NCC(C)C)c1 408581889 AZNWTYSRSCXJCV-UHFFFAOYSA-N 310.419 1.845 30 40 DDEB CN1CCC[C@H](N2CCN(c3ccc(F)cc3C#N)CC2)C1 78262929 HUZUEDKCBSNISQ-INIZCTEOSA-N 302.397 1.914 30 40 DDEB C#CCCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCOCC1 190095407 YISVPXYEJLKAFU-CVEARBPZSA-N 318.417 1.347 30 40 DDEB C=CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1F 225402022 VPSJUGFVTCXCBI-LSDHHAIUSA-N 319.380 1.379 30 40 DDEB biogenic,in-vitro C[S@@](=O)c1ccc(/C(O)=N/S(=O)(=O)c2cccnc2)cc1 42321918 QQWWNCSPIGPUKV-FQEVSTJZSA-N 324.383 1.513 30 40 DDEB CC(C)[C@@H](Nc1cccc(F)c1C#N)C(=O)N1CCOCC1 79109226 XWZUQMQRYFSLEZ-OAHLLOKOSA-N 305.353 1.993 30 40 DDEB COc1ccc(N2C[C@@H](NC(=O)N(C)CCC#N)CC2=O)cc1 4479557 JGHXHTPDFJCVCS-LBPRGKRZSA-N 316.361 1.356 30 40 DDEB Cc1ccnc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@H]3C2)n1 2086861142 MMWAGPZLOBYWRX-GJZGRUSLSA-N 306.373 1.624 30 40 DDEB N#Cc1cccc(C(=O)NC[C@@H]2CCCN2c2ncccn2)c1 585150510 WOCUFQDQNYXYII-HNNXBMFYSA-N 307.357 1.747 30 40 DDEB O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)/N=C/c2ccccc2O)cc1 8995853 UHOLCZYARRVRMM-JIQCAUBZSA-N 316.313 1.814 30 40 DDEB C=CCCC(=O)N1CCC[C@]2(CC1)CCN(CCOC)C2=O 108530390 FHMZLGDWLQWZPF-KRWDZBQOSA-N 308.422 1.830 30 40 DDEB C[C@H]1CN(C)CC[C@H]1N(C)C(=O)Nc1ccn(CCCC#N)n1 108111113 SLQLAGOZNCAIEM-UONOGXRCSA-N 318.425 1.991 30 40 DDEB N#Cc1c(CCCNC(=O)N[C@H]2CCc3ccccc32)n[nH]c1N 48261033 VHPNIVCEQAHGSN-AWEZNQCLSA-N 324.388 1.783 30 40 DDEB COCCN1CCN(CCOc2ccc(C#N)cc2)C[C@H]1C 69976709 CUEZQHRRLWEUIO-OAHLLOKOSA-N 303.406 1.590 30 40 DDEB CC(=O)/C(=N/O)Sc1nnc2c3ccccc3n(C)c2n1 4676242 JQAGPTPHYAOUTK-ATVHPVEESA-N 301.331 1.985 30 40 DDEB N#CCCN(CC(=O)NC[C@@H]1COc2ccccc2O1)C1CC1 72273188 ZZVXUZLNJGMOES-CQSZACIVSA-N 315.373 1.321 30 40 DDEB C=CCN1CCC(NS(=O)(=O)Cc2cccc(C#N)c2)CC1 71888418 RBJRDXJTNWLWKY-UHFFFAOYSA-N 319.430 1.628 30 40 DDEB Cc1cc([C@@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)nc(C)n1 95455134 BBFCQHALHMAGNG-CYBMUJFWSA-N 324.340 1.746 30 40 DDEB CCCN/C(=N\C1CC1)NC[C@@H]1CCN(CC(F)(F)F)C1 73502478 ABSPNAKRMCIMBP-NSHDSACASA-N 306.376 1.978 30 40 DDEB C[C@@H]1CCCN(/C(N)=N/CCCNC(=O)c2cccc(O)c2)C1 75127936 GRYUWJMGAGIOAL-CYBMUJFWSA-N 318.421 1.559 30 40 DDEB C=CCN1CC2(CCN(Cc3ccc(C)o3)CC2)OCC1=O 96201366 KLZQQANRNQHZTF-UHFFFAOYSA-N 304.390 1.967 30 40 DDEB Cc1cnc(C(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)cn1 74673880 FEXOWWAUJOUVHM-INIZCTEOSA-N 321.384 1.635 30 40 DDEB N#Cc1ccc(N2C[C@H]3CN(c4ncccc4C#N)C[C@@H]3C2)nc1 2086964116 MEBHOJZHZGFVRW-HOTGVXAUSA-N 316.368 1.793 30 40 DDEB CN1CNC2=C(c3ccccc3)C(C#N)(C#N)C(C#N)(C#N)C2=N1 500458 HTYQEHIXFDHTJL-UHFFFAOYSA-N 313.324 1.327 30 40 DDEB N#Cc1cccnc1N1CCC(C(=O)N2CCOCC2)CC1 46229211 SGJURRPRVFJNOP-UHFFFAOYSA-N 300.362 1.028 30 40 DDEB Cc1cnn(C2CN(CC(=O)N(C)C3(C#N)CCCCC3)C2)c1 75605415 HEZUEJWSIGDWMZ-UHFFFAOYSA-N 315.421 1.733 30 40 DDEB C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)COc1ccc(CC#N)cc1 53310698 LKGBBBWJVIIARI-GXTWGEPZSA-N 315.373 1.244 30 40 DDEB CC1(C)CC2=C(S[C@@H]3C=CC=C[C@@H]3N2)C(=O)[C@H]1C(=O)C(N)=O 102980103 KHDAVCNMONWVAD-GDPRMGEGSA-N 318.398 1.067 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)CCn1c(=O)oc2ccccc21 56409817 KENGDEQMLPCMLA-LBPRGKRZSA-N 301.346 1.993 30 40 DDEB C[C@@H]1[C@@H]2C[C@H]([C@H](S(=O)(=O)N3CCOCC3)/C2=N\O)C1(C)C 102922906 JTMDMGQYQGJKGV-FPCNHXCMSA-N 316.423 1.159 30 40 DDEB N#C[C@]12C=C[C@@H]1[C@@H]1C=C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n21 101045704 NSULHBDHVWVZNM-XJIUQZFPSA-N 304.309 1.162 30 40 DDEB N#Cc1cccc(NC(=O)N[C@H](Cc2ccccc2)C(N)=O)c1 58140382 BJRNMGGIZGBELV-OAHLLOKOSA-N 308.341 1.776 30 40 DDEB C/C(=N\NC(N)=S)c1cc2cc([N+](=O)[O-])ccc2oc1=O 17248286 WQCUEUQBFUJXHM-MKMNVTDBSA-N 306.303 1.258 30 40 DDEB C[C@@H](c1ccccc1)N1CCN(C(=O)Cn2cnc(C#N)n2)CC1 14144041 HGLIRHLWFRVNMR-AWEZNQCLSA-N 324.388 1.055 30 40 DDEB C#Cc1cccc(N(CC)Cc2nc(CS(C)(=O)=O)no2)c1 72606383 AJVBIEUDHVYKSW-UHFFFAOYSA-N 319.386 1.622 30 40 DDEB O=S(=O)(CCCF)/N=C(\O)c1cnc([C@@H]2CCCO2)s1 89979630 LJSLADYYXZOIGV-QMMMGPOBSA-N 322.383 1.989 30 40 DDEB C[C@@H]1CN(C(=O)c2ccnnc2)CC[C@@H]1Nc1ccc(C#N)nn1 1063798807 ATZPSVLASSAAGH-RISCZKNCSA-N 323.360 1.101 30 40 DDEB CN(C)C(=NC[C@H]1CC(=O)N(Cc2ccccc2)C1)N(C)C 195546360 PWCGFXPOPAIMJC-OAHLLOKOSA-N 302.422 1.514 30 40 DDEB CN(Cc1ccccc1)C(=O)CC/N=C(/N)N1CCCCC1 97212339 IIUAJCNODBVFFY-UHFFFAOYSA-N 302.422 1.836 30 40 DDEB CC(=O)N[C@H](CSc1ccc(C#N)cc1[N+](=O)[O-])C(=O)O 16321000 UZGBHPWPCMPAPW-SECBINFHSA-N 309.303 1.148 30 40 DDEB O=C1Nc2ccccc2/C1=N/NC=C1C(=O)c2ccccc2C1=O 16524281 WJXNLHHIMAZYPZ-UHFFFAOYSA-N 317.304 1.896 30 40 DDEB N#Cc1ncccc1N1CCC[C@H](C(=O)N2CCSCC2)C1 2086856612 GBMVWBSATSGUHQ-ZDUSSCGKSA-N 316.430 1.745 30 40 DDEB N#Cc1ccnc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@H]3C2)n1 2086860224 DMHRBPHXAIJMQM-KBPBESRZSA-N 317.356 1.188 30 40 DDEB Cc1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)n(C)n1 40504929 JXQIOEFYZUXLBW-UHFFFAOYSA-N 313.361 1.477 30 40 DDEB C=CCn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O 3015600 YEELQZJSQQCJCH-UHFFFAOYSA-N 323.356 1.234 30 40 DDEB C/N=C(/NCCCOCC1CC1)NCCc1nc(C)cs1 76016555 UEXCMWILEJNZBS-UHFFFAOYSA-N 310.467 1.976 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3F)[C@]12C#N 103021587 OUIFFTFHCOJGQE-UBHSHLNASA-N 300.293 1.260 30 40 DDEB N#CCOC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 3336618 LKRZGOFEWASTHD-UHFFFAOYSA-N 317.370 1.863 30 40 DDEB Cc1ccsc1/C=N/NC(=S)N[C@@H]1CCS(=O)(=O)C1 27026917 OMCCYYHSPQOXQS-TZZQWBKVSA-N 317.461 1.042 30 40 DDEB N#CCCN(CCC#N)C(=O)COCCOc1ccccc1 58344045 VMTMCYFNHJBJDC-UHFFFAOYSA-N 301.346 1.738 30 40 DDEB N#Cc1ccccc1OCCN[C@H]1CCCN(c2cccnn2)C1 69923516 ZYPDOOVHXBBMQR-INIZCTEOSA-N 323.400 1.986 30 40 DDEB N#Cc1ccc(N2CCC[C@H](NC(=O)c3cc[nH]n3)C2)c(F)c1 68531174 VNIUSDYYYFXOIC-LBPRGKRZSA-N 313.336 1.819 30 40 DDEB N#Cc1ccc(C(F)(F)F)nc1N[C@@H]1CCCN(C(N)=O)C1 96011320 OIWMWUOUIIXNBQ-SECBINFHSA-N 313.283 1.927 30 40 DDEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N[C@@H](C(N)=O)c1ccccc1 71825472 ANNKFJNPBKJMHH-MLGOLLRUSA-N 323.352 1.668 30 40 DDEB C#Cc1cccc(NCc2cnc(N3CCN(C)CC3)nc2)c1 97146794 KVWGCEUDHOGTOX-UHFFFAOYSA-N 307.401 1.822 30 40 DDEB CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1cccc(C#N)c1 84736364 ORZPQVANFSDRSL-CVEARBPZSA-N 321.446 1.708 30 40 DDEB CO[C@H](C)/C(N)=N/O[C@@H](C)C(=O)NCc1ccccc1Cl 75092368 CPZLPOHUVPEXDQ-ZJUUUORDSA-N 313.785 1.668 30 40 DDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)/N=C1\NC(=O)NC1(C)C 75108933 KOHNOXSZZDGJNO-SECBINFHSA-N 300.318 1.342 30 40 DDEB N#Cc1ccccc1COc1cccc(C(=O)Nc2nnn[nH]2)c1 60380436 YGRCVVKHRNZBRC-UHFFFAOYSA-N 320.312 1.903 30 40 DDEB N#Cc1c2c(cn(Cc3ncnn3-c3ccccc3)c1=O)CCC2 252502826 UUEGHRBXAPDNRT-UHFFFAOYSA-N 317.352 1.838 30 40 DDEB COCOc1cc(OCOC)cc(B2OC(C)(C)C(C)(C)O2)c1 383701184 LFESADNDYAYOCR-UHFFFAOYSA-N 324.182 1.951 30 40 DDEB Cc1nc(-c2ccc(Cl)cc2)n(CC#N)c(=O)c1CCO 952874627 QCMBVNATFXIWTD-UHFFFAOYSA-N 303.749 1.931 30 40 DDEB C=CCN1CCO[C@H]2CN(C(=O)CCc3ccc[nH]3)CC[C@H]2C1 1565550671 DQURBIFSFPKRMG-RDJZCZTQSA-N 317.433 1.683 30 40 DDEB CCOc1cccc(C(=O)[C@@H](C#N)C(=O)N2CCSCC2)c1 101087061 FURBIJMTBNFXKY-CQSZACIVSA-N 318.398 1.983 30 40 DDEB NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1 59488759 TVWBBESLSVGIOP-OQLLNIDSSA-N 320.330 1.688 30 40 DDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1 5141362 SOOLRIOVWBFRMT-NLDVWJBCSA-N 324.427 1.616 30 40 DDEB CC[C@@H](C)NC(=O)CCN/C(=N\C)NCCCOCC(C)C 95397716 AXPJTTAQAOXFDH-CQSZACIVSA-N 314.474 1.519 30 40 DDEB Cc1cccc(S(=O)(=O)N[C@H]2CCC[C@]2(C)CO)c1C#N 95442333 MAUSHFDLKHMPIE-LSDHHAIUSA-N 308.403 1.696 30 40 DDEB CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccccc1 218020359 CZARZIYGMIGFEG-KCQAQPDRSA-N 307.371 1.660 30 40 DDEB C[C@H]1c2ccccc2CN1/C(O)=N/CCN1CCCS1(=O)=O 329429856 HCWXIDROUZCMNJ-LBPRGKRZSA-N 323.418 1.513 30 40 DDEB C=CCN1CC[C@]2(CN(C(=O)CC3(OC)CCC3)C[C@H]2C)C1=O 1614937997 WCTZCYLQCCDVMP-RDTXWAMCSA-N 320.433 1.829 30 40 DDEB N#Cc1ccnc(N2C[C@@H]3CN(c4ncccc4F)C[C@H]3C2)n1 2086860241 HLYANKZSKZDUCN-RYUDHWBXSA-N 310.336 1.455 30 40 DDEB C=CCn1nc2c(=O)n(-c3ccc(F)c(Cl)c3)ccn2c1=O 2298071720 JWEFUFBOKPRLOI-UHFFFAOYSA-N 320.711 1.625 30 40 DDEB Cn1c(NC[C@H]2CCCc3ccccc32)c(C#N)c(=O)n(C)c1=O 29526231 PBUYMRTXRHNBFW-CYBMUJFWSA-N 324.384 1.488 30 40 DDEB C=CCOc1ccc([C@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1 4944793 NWBVWABCCSAOHH-LLVKDONJSA-N 312.329 1.391 30 40 DDEB C#CCN(CC(=O)NC(=O)NCC=C)[C@@H]1CCc2ccccc21 52845784 YDXCCYJBIJKJAK-MRXNPFEDSA-N 311.385 1.621 30 40 DDEB C=CCNC(=S)Nc1cc(C(=O)OC)cc(C(=O)OC)c1 3203468 TVGDTMQZOTWHOO-UHFFFAOYSA-N 308.359 1.732 30 40 DDEB COc1cc([N+](=O)[O-])ccc1S(=O)(=O)OCC(F)(F)F 71847947 AWTJTORQHVHMOQ-UHFFFAOYSA-N 315.225 1.871 30 40 DDEB N#Cc1cccc(OCCNCC2CCN(CCO)CC2)c1 71870954 GPYUXWQYLSSYFF-UHFFFAOYSA-N 303.406 1.231 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)NCCCn1ccnc1C 71908352 RKOMGJFDRCFVHJ-UHFFFAOYSA-N 318.402 1.740 30 40 DDEB CN(C)c1nc(CON=C2CCC3(CC2)OCCO3)ns1 89736409 GQTIJXGULZORTE-UHFFFAOYSA-N 312.395 1.794 30 40 DDEB CCO[C@@H]1C[C@H](O)C12CCN(C(=O)C1(C#N)CCCC1)CC2 89986267 IMHYZIWCNPHQSW-UONOGXRCSA-N 306.406 1.849 30 40 DDEB N#Cc1cc2cc3c(cc2nc1NCCNC(=O)C1CC1)OCO3 35311318 PCJKZMRDHOFJDJ-UHFFFAOYSA-N 324.340 1.773 30 40 DDEB C[C@@H]1COCCN1/C(O)=N/CCc1nn(C)c2ccccc12 330097076 YECTXUUFOZRGNP-GFCCVEGCSA-N 302.378 1.751 30 40 DDEB N#Cc1cc([N+](=O)[O-])cn(Cc2ncn(-c3ccccc3)n2)c1=O 95457501 PCVLEXHRRLFGQR-UHFFFAOYSA-N 322.284 1.257 30 40 DDEB CN(C)C(=NC[C@H](c1cccc(F)c1)N1CCOCC1)N(C)C 252490387 KSHBDFOODGXHDG-MRXNPFEDSA-N 322.428 1.678 30 40 DDEB C[C@H]1[C@@]2(O)C[C@H](c3ccccc3)C(C#N)(C#N)[C@]1(C#N)C(=O)N2 5066010 CDQRUXMHJJPZRU-AQMVCYDESA-N 306.325 1.172 30 40 DDEB C=CCN1CC[C@]2(CN(C(=O)CN(C)C(C)C)C[C@H]2C)C1=O 1614935800 UMKBQIFVUMSGFR-RHSMWYFYSA-N 307.438 1.210 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3cccc(F)c3)[C@@]12C#N 19857688 UJXFATCZGXBJMK-IACUBPJLSA-N 300.293 1.260 30 40 DDEB N#Cc1ccc(NC(=O)Cn2nc3n(c2=O)CCCCC3)cc1 24769146 QQLOUKQXJPGQNN-UHFFFAOYSA-N 311.345 1.282 30 40 DDEB C=CCNC(=O)c1nn(-c2ccc(OCC)cc2)nc1CO 20869381 VZKDSZBBTQTIOU-UHFFFAOYSA-N 302.334 1.074 30 40 DDEB C=CCN1C(=O)C(=O)N(CC(=O)c2cc(C)ccc2OC)C1=O 58300513 LNSBHSYUYUZFQD-UHFFFAOYSA-N 316.313 1.163 30 40 DDEB Cc1cc(N2CC[C@H](CNc3ccc(C#N)cn3)C2)nc(N)n1 65474139 VNZHJYGTQQOLJE-CYBMUJFWSA-N 309.377 1.572 30 40 DDEB C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nc2ccccc21 4485653 OQAPETBVZMTMDC-SECBINFHSA-N 304.375 1.898 30 40 DDEB Cc1cc(C(=O)N2CCCN(c3ncccc3C#N)CC2)n(C)n1 65514642 VRSOPIQOLONTKD-UHFFFAOYSA-N 324.388 1.348 30 40 DDEB O=C1CCCC2=C1[C@@H](c1ccncc1)c1c([nH]c(=O)[nH]c1=O)N2 6817081 HQWAMNZUNACKLJ-LLVKDONJSA-N 310.313 1.023 30 40 DDEB N#Cc1cnc(SCC(=O)NCc2ccc(F)cc2)nc1N 7045743 JVHYRYMQJOZXPW-UHFFFAOYSA-N 317.349 1.478 30 40 DDEB COc1ccc(Cn2cnc(NC(=O)c3c[nH]c(C#N)c3)n2)cc1 97048405 ODXNRYKNUCBFPV-UHFFFAOYSA-N 322.328 1.787 30 40 DDEB Cc1cc([C@@H](C#N)C(=O)[C@H]2CC(=O)N(CC3CC3)C2)nc(C)n1 75439602 RVONWSXESRNAAY-UONOGXRCSA-N 312.373 1.528 30 40 DDEB C[C@H](Nc1ccc2c(c1)n(C)c(=O)n2C)C(=O)N(C)CCC#N 79030230 QKZFZNMHESDFOX-NSHDSACASA-N 315.377 1.049 30 40 DDEB C#CC(C)(C)OC[C@H](O)C[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1 226072013 UKUDAKQJQSYFTD-MRXNPFEDSA-N 321.397 1.961 30 40 DDEB C=CCNC(=O)CCn1cnc2c([nH]c3ccc(F)cc32)c1=O 23126097 DZEHCIUHINLJOH-UHFFFAOYSA-N 314.320 1.709 30 40 DDEB CN(/N=C/c1cccnc1)C1=NS(=O)(=O)c2ccccc21 84616 BEJXPVNCHOTKDK-MHWRWJLKSA-N 300.343 1.496 30 40 DDEB C=CCN(Cc1ccccc1)Cc1nc2c(cnn2C)c(=O)[nH]1 52827588 FOFYCSFJJJDOJQ-UHFFFAOYSA-N 309.373 1.845 30 40 DDEB CCN(CC)C(=O)N1CCN(c2nnc(C)c(C)c2C#N)CC1 42100000 IFIWUUORQRMMIV-UHFFFAOYSA-N 316.409 1.549 30 40 DDEB CN1CCN(/N=C2/C(=O)Nc3ccc(Br)cc32)CC1 25326321 SYNUJZIZSJYUPZ-UHFFFAOYSA-N 323.194 1.353 30 40 DDEB O=C(OCC#Cc1ccccc1)c1cccc(-n2cnnn2)c1 47896037 YEGVAWKARQIHDF-UHFFFAOYSA-N 304.309 1.871 30 40 DDEB C=CCNC(=O)c1ccccc1NC(=O)CCC(=O)OCC 4815477 FPOFFGWUNOLXBY-UHFFFAOYSA-N 304.346 1.884 30 40 DDEB C[C@@H](NC(=O)C1(C#N)CCCC1)c1nnnn1-c1ccccc1 79361262 RGGVUPHEOVALPH-GFCCVEGCSA-N 310.361 1.923 30 40 DDEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 222247595 OEWFLNZAFXFIFF-SFUODUQYSA-N 315.285 1.719 30 40 DDEB CC(C)Oc1cccc(N2CCN(c3nccc(C#N)n3)CC2)n1 2298048644 NYXSXFGQQDABEN-UHFFFAOYSA-N 324.388 1.857 30 40 DDEB CNC[C@@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 40598062 RGHUUIAQTRFWMO-HNNXBMFYSA-N 307.419 1.319 30 40 DDEB CN(/N=C/c1ccncc1)C1=NS(=O)(=O)c2ccccc21 181105 KWCSDJJCMRBRLF-MHWRWJLKSA-N 300.343 1.496 30 40 DDEB Cn1c(NC[C@@H]2CCCc3ccccc32)c(C#N)c(=O)n(C)c1=O 29526230 PBUYMRTXRHNBFW-ZDUSSCGKSA-N 324.384 1.488 30 40 DDEB N#Cc1c(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)n(N)c1N 3042611 PFCQAMQFLRKSDP-UHFFFAOYSA-N 320.139 1.861 30 40 DDEB NC(=S)N/N=C/c1ccc(Br)c([N+](=O)[O-])c1 59186074 BIWOPCPQEZZPPL-NYYWCZLTSA-N 303.141 1.524 30 40 DDEB C=CCOc1ccc(CN(C)Cc2nc(N)nc(N)n2)cc1 34867914 MQJDUTDIEKKGGV-UHFFFAOYSA-N 300.366 1.233 30 40 DDEB Cc1c(NCC(=O)N[C@](C)(C#N)C2CC2)cccc1C(N)=O 55839486 BYJDPYKUCMFGNI-MRXNPFEDSA-N 300.362 1.314 30 40 DDEB CN(CCCN/C(N)=N/C[C@H]1CCCO1)Cc1ccccc1 58157804 UVHVKIWAOOWMCZ-MRXNPFEDSA-N 304.438 1.592 30 40 DDEB N#Cc1cnn(-c2ccc(C(=O)NCC(F)(F)F)cc2)c1N 58423806 LTUVWZBQGSGTQJ-UHFFFAOYSA-N 309.251 1.618 30 40 DDEB CCc1noc([C@@H](C)N2CCN(C[C@H](C#N)CCC#N)CC2)n1 69897579 FCMJNGRCRYBNJU-KGLIPLIRSA-N 316.409 1.754 30 40 DDEB CN(C)C(=O)CCN1CC[C@H](CNc2ncccc2C#N)C1 65474122 SUCXTXKZRSFUOE-CYBMUJFWSA-N 301.394 1.165 30 40 DDEB CNS(=O)(=O)Cc1ccc(CNc2ccc(C#N)cn2)cc1 65537721 VIUBQUKPAZBVHK-UHFFFAOYSA-N 316.386 1.615 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(Cl)cc3)[C@]12C#N 5558216 CPZDYVHLGPNKQY-XBFCOCLRSA-N 316.748 1.775 30 40 DDEB CCCN1CCN([C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1 25637714 JAKRITAQSOYNHP-CQSZACIVSA-N 300.406 1.913 30 40 DDEB N#Cc1c(NC(=O)NC[C@@H]2CCCO2)sc2c1CCNC2 69325072 AWEFCMLECUZVCY-VIFPVBQESA-N 306.391 1.566 30 40 DDEB C[C@H]([C@H]1Cc2ccccc2O1)N(C)S(=O)(=O)CC1(C#N)CC1 97144682 AXKKGQSXXKHUMW-IUODEOHRSA-N 320.414 1.944 30 40 DDEB C[C@@H](C#N)NS(=O)(=O)c1cc(F)ccc1Br 95439277 PUELWFDPWMHIFE-LURJTMIESA-N 307.144 1.779 30 40 DDEB C[C@@H]1C[C@H]2CCCC[C@@H]2N1c1c(C#N)c(=O)n(C)c(=O)n1C 95402793 VIUAEFTXDLTWPU-WZRBSPASSA-N 302.378 1.113 30 40 DDEB C=C(C)COCCNC(=O)N1CCCN(c2ccccn2)CC1 95940541 NXZWMMGOFXXWNL-UHFFFAOYSA-N 318.421 1.896 30 40 DDEB CCOC(=O)[C@@](O)(O/N=C(/N)c1ccccc1)C(F)(F)F 4474600 ACOJUUAZNZBSGD-LLVKDONJSA-N 306.240 1.138 30 40 DDEB CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1 1889109353 XDGVRWXHVFRSEW-UHFFFAOYSA-N 322.416 1.736 30 40 DDEB C=CC/N=C(\NCCC(=O)NC(C)C)NCc1nc(C)cs1 75583537 DPVPLQYDBJORML-UHFFFAOYSA-N 323.466 1.587 30 40 DDEB NS(=O)(=O)c1ccc(N/C=C\C(=O)c2cccnc2)cc1 100929410 XYYKUBRBZKIEEL-CLFYSBASSA-N 303.343 1.538 30 40 DDEB C[C@@H](C(=O)Nc1ccc(F)cc1Cl)[N+]12CCN(CC1)CC2 12546243 KNVNQBLEQAECRO-NSHDSACASA-O 312.796 1.952 30 40 DDEB Cc1nn(C)c(C)c1C(=O)NCCNc1cccc(F)c1C#N 58402639 PXUFBPJRACQEKN-UHFFFAOYSA-N 315.352 1.890 30 40 DDEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 4083983 HRMOBNNFWZHTNJ-CQSZACIVSA-N 316.313 1.772 30 40 DDEB C[C@@H](NC(=O)Nc1cccc(C#N)c1)C(=O)N1CCSCC1 65565310 MBBUKHXLCADOHR-LLVKDONJSA-N 318.402 1.644 30 40 DDEB C#CCN1C(=O)[C@](O)(CC(=O)c2c(C)n[nH]c2C)c2ccccc21 4554876 SVRLKDBKJUJOBD-SFHVURJKSA-N 323.352 1.467 30 40 DDEB C=CCN1C(=O)/C(=C/c2ccc(N(C)C)o2)C(O)=NC1=S 39127203 MBGBHGKHWQIMQK-CSKARUKUSA-N 305.359 1.999 30 40 DDEB COc1ccc(-c2nc(OC)n(C)c(=O)c2C#N)cc1OC 226761317 YQGHQNXRPXWQKR-UHFFFAOYSA-N 301.302 1.345 30 40 DDEB CO[C@H]1CCN(C(=O)c2ccc(C#N)cc2)[C@H]1Cc1cnn(C)c1 96200614 RYPAPGCCFHLVDG-IRXDYDNUSA-N 324.384 1.764 30 40 DDEB CNS(=O)(=O)[C@H]1CCCN(c2c(Cl)cccc2C#N)C1 95403237 PEALZKZKUMNDHT-NSHDSACASA-N 313.810 1.730 30 40 DDEB C#CCn1cc(C(=O)OCC)c(=O)c2cc(OC)c(F)cc21 1888930319 MKDWJPROBLYKLB-UHFFFAOYSA-N 303.289 1.959 30 40 DDEB CO[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H](C)O1 4991339 BUNJOGJAVQTICZ-ZZVYKPCYSA-N 316.375 1.211 30 40 DDEB CCn1c(C)[n+](CCCCS(=O)(=O)O)c2cc(C#N)ccc21 22112464 CJXVYGTUXIGXPN-UHFFFAOYSA-O 322.410 1.797 30 40 DDEB C/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)c1ccco1 57991434 PMZLASJKDHTBGM-UHFFFAOYSA-N 306.387 1.990 30 40 DDEB CCOc1ccc(-n2c(C)cc(C)c(/C(N)=N/O)c2=O)cc1 13721971 CEOWYYFCXCWPAG-UHFFFAOYSA-N 301.346 1.948 30 40 DDEB C#CCNC(=O)N[C@H](C)CN1CCN(c2ccccc2)CC1 96431268 RSOYURZMGNVCOR-OAHLLOKOSA-N 300.406 1.130 30 40 DDEB N#Cc1ccc(Cn2cnc([N+](=O)[O-])n2)c(Br)c1 97046755 KUGQBLCNERABNG-UHFFFAOYSA-N 308.095 1.869 30 40 DDEB N/C(=N/Cc1cccnc1)N1CCN(c2ccc(F)cc2)CC1 97212326 HQGOAHURKXTKKL-UHFFFAOYSA-N 313.380 1.858 30 40 DDEB O=C(O)C[C@H]1C(=O)N2CCCNC2=C1C(=O)c1ccc(F)cc1 62710989 UOZHJMZOLZTJKI-LLVKDONJSA-N 318.304 1.146 30 40 DDEB CCOC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1 218069414 UAZWAIFURXDRDQ-SOUVJXGZSA-N 309.387 1.752 30 40 DDEB CN(C)c1ncccc1O[C@H]1CCN(c2cnc(C#N)cn2)C1 225574999 BOGBQSZWYOLSQM-ZDUSSCGKSA-N 310.361 1.467 30 40 DDEB C=C(Br)CNC(=O)Cc1ccc(-n2cnnn2)cc1 49280701 OTSTZGXQFYLZPS-UHFFFAOYSA-N 322.166 1.230 30 40 DDEB COc1ccc(S(=O)(=O)O/N=C2/C=CC(=O)C=C2C)cc1 3076219 CZBDYTNPULUARL-PFONDFGASA-N 307.327 1.842 30 40 DDEB N#CC(=O)C(=NNc1ccccc1Br)C(=O)C#N 1554503417 IZJKJDAQHLVDRA-UHFFFAOYSA-N 305.091 1.402 30 40 DDEB CN(C)CCC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1 204794469 NBBFJFGODVLPNA-UHFFFAOYSA-N 319.214 1.271 30 40 DDEB N/C(=N\[N+](=O)[O-])N/N=C\c1ccc(-c2cccc(C(=O)O)c2)o1 5568539 OPZGIXTZPAPLMY-CHHVJCJISA-N 317.261 1.075 30 40 DDEB NS(=O)(=O)c1ccc(N/C(S)=N/C[C@H]2CCCO2)cc1 8685077 YQHOVIAAPILGBY-SNVBAGLBSA-N 315.420 1.211 30 40 DDEB CC/C(=N\c1cccc(F)c1)c1c(O)n(C)c(=O)n(C)c1=O 102442952 YAXBBZSUDSXEIY-GZTJUZNOSA-N 305.309 1.460 30 40 DDEB CS(=O)(=O)c1ccc(N/N=C2/C(=O)Nc3ccccc32)cc1 47437280 INWKJLREHYWIMK-UHFFFAOYSA-N 315.354 1.858 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)C3(C#N)CCCC3)CC2)c1 24470804 SLMDIDGMJDOOHE-UHFFFAOYSA-N 309.373 1.686 30 40 DDEB Cc1cc(C)cc(OCC(=O)N2CCN(CCC#N)CC2)c1 78527158 ILMJEQBVNNTKLI-UHFFFAOYSA-N 301.390 1.740 30 40 DDEB O=S(=O)(/N=C(\O)CCOCC(F)(F)F)c1cccnc1 48532897 DUHLMFAHTAKMML-UHFFFAOYSA-N 312.269 1.696 30 40 DDEB C[C@H]1CN(C(=O)CNC(=O)c2ccc(C#N)cc2)CC(C)(C)O1 71185233 PSNVXAXIHPNMSE-LBPRGKRZSA-N 315.373 1.314 30 40 DDEB CCS(=O)(=O)c1cccc(CC(=O)N[C@H](C#N)C2CC2)c1 97377789 HYWXAXFRJUMQRB-CQSZACIVSA-N 306.387 1.441 30 40 DDEB N#C[C@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)[C@@H]1CCOC1 95399354 DMKDHOQREIEEIA-MFKMUULPSA-N 315.308 1.065 30 40 DDEB C[C@@](C#N)(CCc1ccccc1)NS(=O)(=O)c1c[nH]cn1 95439300 PZUHHLXLPCHFHV-AWEZNQCLSA-N 304.375 1.603 30 40 DDEB CCNC(=S)N/N=C/c1cccn1-c1ccc(C(=O)O)cc1 33783062 SHGGMLHCRZFWPM-LICLKQGHSA-N 316.386 1.993 30 40 DDEB O=C(/C=C/c1ccc2c(c1)OCO2)NCC#CCN1CCCC1 75164609 UYXMWZKNTBQYDH-SOFGYWHQSA-N 312.369 1.644 30 40 DDEB N#Cc1ccc(CN2CC[C@H](NC(=O)c3ccccn3)C2=O)cc1 192133944 QAZKHDCXZWTPQD-INIZCTEOSA-N 320.352 1.484 30 40 DDEB COC(=O)CC/C(=N\Nc1ccc(C)cc1[N+](=O)[O-])C(=O)OC 16291375 MBUAYILNWIEYMN-LFIBNONCSA-N 323.305 1.797 30 40 DDEB N#Cc1ccsc1NC(=O)CN1CCCC[C@@H]1C1OCCO1 69310266 GRDWCXYGQSPPAW-GFCCVEGCSA-N 321.402 1.786 30 40 DDEB C[C@H](NC[C@@H](O)COc1ccc(C#N)cc1)[C@H](C)n1cccn1 106790371 HLMJRHHCGBOFDG-OFQRWUPVSA-N 314.389 1.734 30 40 DDEB N#Cc1c(NC(=O)N2CCN(CCO)CC2)sc2c1CCC2 20573078 YCTNRWKPYFNCML-UHFFFAOYSA-N 320.418 1.250 30 40 DDEB C[C@H](C#N)CN(C)C(=O)[C@H]1CCCCN1C(=O)c1ccco1 58307017 QNHIAQTUCOOTGM-CHWSQXEVSA-N 303.362 1.892 30 40 DDEB CCn1cc(C#N)c(=O)n(Cc2cc(-c3ccco3)on2)c1=O 10855435 NBRIEDGZCLEMTG-UHFFFAOYSA-N 312.285 1.198 30 40 DDEB Cn1cc(S(=O)(=O)/N=C(\O)c2ccc(Cl)cc2F)cn1 48519986 IDPWMZVPTXEHJK-UHFFFAOYSA-N 317.729 1.906 30 40 DDEB COc1cc(C#N)ccc1OCn1nnc2ccccc2c1=O 14095713 SMWLPGOCPBDSJE-UHFFFAOYSA-N 308.297 1.708 30 40 DDEB N#Cc1ccc(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cc1 77897587 SDNOTIFULKMEFS-UHFFFAOYSA-N 321.262 1.825 30 40 DDEB C#CCNC(=O)c1ccc(NC[C@@H](O)c2cccc(F)c2)nc1 96405768 OJLNWCLXYMSIED-OAHLLOKOSA-N 313.332 1.729 30 40 DDEB CCc1noc([C@H](C)N2CCN(c3ccc(C#N)cn3)CC2)n1 71821777 BXLZIVWPPFVPKV-LBPRGKRZSA-N 312.377 1.782 30 40 DDEB N#Cc1ccc(N2CCN(C[C@H](O)c3ccccc3)CC2)nc1 60481155 BNPYYKXWZCADMQ-KRWDZBQOSA-N 308.385 1.809 30 40 DDEB COC[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O 218129698 ZAAOVXCKPQAKPW-RDBSUJKOSA-N 309.343 1.082 30 40 DDEB C=CCN1CCN(C(=O)c2ccnnc2)Cc2ccc(C)nc21 96199058 LYKHNIQOKKKTRQ-UHFFFAOYSA-N 309.373 1.828 30 40 DDEB COCCNc1nc(N2CCCC2)c2c(c1C#N)CCN(C)C2 13815447 OQXBWFYHXTZWJM-UHFFFAOYSA-N 315.421 1.600 30 40 DDEB COC(=O)C1=C(C)N/C(=C/c2cccc(C(=O)OC)c2)C1=O 16606343 WHGLAKNQEDTSRG-XYOKQWHBSA-N 301.298 1.433 30 40 DDEB N#Cc1ccc(F)c(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)c1 25075025 VCVSACGOUDVTJV-INIZCTEOSA-N 317.364 1.521 30 40 DDEB C=CCN1CCO[C@H]2CCN(C(=O)c3ccc(C)nc3)CC[C@@H]21 2055746402 XRXAONPSEXVCHW-IRXDYDNUSA-N 315.417 1.881 30 40 DDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1cccc(Cl)c1 100157834 PISFUCYYRBHJCB-FPMFFAJLSA-N 314.732 1.529 30 40 DDEB CN(CCCc1n[nH]c(N)c1C#N)c1ccc([N+](=O)[O-])cn1 21673577 RKWBOMCVQJMQPC-UHFFFAOYSA-N 301.310 1.236 30 40 DDEB C[C@@H]1C[C@H](N2CCN(c3cccc(F)c3C#N)CC2)C(=O)O1 42133585 SYCLWMKQLYYBGK-ABAIWWIYSA-N 303.337 1.523 30 40 DDEB CN(CCCNC(=O)/C=N/O)CCCN(C)Cc1ccccc1 33940523 VAIQALKWINMUNB-XMHGGMMESA-N 320.437 1.407 30 40 DDEB CC/N=C(/NC[C@@H]1CCN(C)C1)NC[C@H]1CCO[C@@H]1C(C)(C)C 108094246 XGPJHZGXKOFDBB-XHSDSOJGSA-N 324.513 1.944 30 40 DDEB COC[C@@H](C)N1CCN(C(=O)Nc2cccc(C#N)c2)CC1 69843461 CVWBQYXWAOHWJE-CYBMUJFWSA-N 302.378 1.743 30 40 DDEB CC(C)(C)n1cc(C#N)cc1NC(=O)CN1CSCC1=O 71887964 ZGAMZYADTDBYDX-UHFFFAOYSA-N 306.391 1.586 30 40 DDEB N#CC1(NC(=O)c2cc(I)c[nH]2)CC1 72291698 HPUHGYXMEXKFQF-UHFFFAOYSA-N 301.087 1.405 30 40 DDEB Cc1c(CN2CCN(Cc3cccnc3)CC2)cc(C#N)n1C 97375349 NEBJBFVBXRJAMZ-UHFFFAOYSA-N 309.417 1.918 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)CC3(O)CCC3)CC[C@H]2C1 1565549444 XCELFBNWCJEPEG-LSDHHAIUSA-N 308.422 1.027 30 40 DDEB N/C(=N\OCc1cccc(Br)c1)c1nonc1N 4565318 QLOJFPOHLAMDRC-UHFFFAOYSA-N 312.127 1.251 30 40 DDEB C=CCN/C(=N\C1CCCCC1)NCCC(=O)NCCOC 75583186 CXGSHNCRRMDSTP-UHFFFAOYSA-N 310.442 1.193 30 40 DDEB COc1ccc(/C(N)=N/OCC(=O)N2CCCCCC2)cc1 47538660 SSSCRSVWRRTJLF-UHFFFAOYSA-N 305.378 1.735 30 40 DDEB CS(=O)(=O)CCCN1CCN(c2ccccc2C#N)CC1 78489046 SEUZSTBGFRMBBQ-UHFFFAOYSA-N 307.419 1.115 30 40 DDEB COc1cc(C(=O)/C=C/c2cnn(C)c2)ccc1S(C)(=O)=O 57789778 WDEZCFDIRMGMIL-GQCTYLIASA-N 320.370 1.728 30 40 DDEB O=c1[nH]ncc(N/N=C\c2ccc(O)cc2)c1Br 96300399 KHTSZDXCZSIILI-ACAGNQJTSA-N 309.123 1.684 30 40 DDEB CCOc1ncccc1NC(=O)CN(C)c1ccc(C#N)cn1 60553967 IJCGRVDQRASQFU-UHFFFAOYSA-N 311.345 1.822 30 40 DDEB CC(C)NC(=O)[C@@H](C#N)C(=O)c1cnn(Cc2ccccc2)c1 130723007 DVEOXGFDSAKOPO-HNNXBMFYSA-N 310.357 1.778 30 40 DDEB CC[C@H](CO)N1CCN(C(=O)Nc2ccc(F)cc2C#N)CC1 85619465 MPCMUENUJBXXMP-CQSZACIVSA-N 320.368 1.618 30 40 DDEB C=CCN1C(=O)CC[C@]12CCCN(C(=O)c1ccnn1C)CC2 96071939 ILVALUBKJKVVCZ-KRWDZBQOSA-N 316.405 1.593 30 40 DDEB CCOC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O 252516546 UAZWAIFURXDRDQ-RBSFLKMASA-N 309.387 1.752 30 40 DDEB CNC(=O)C[C@@H]1CN(Cc2ccccc2C#N)Cc2ccnn21 585111642 DVFWOCQAEFJRQT-MRXNPFEDSA-N 309.373 1.448 30 40 DDEB CC(=O)O[C@]1(C#N)C[C@@H]2O[C@H]1[C@H]1N=NN(C(=O)OC(C)(C)C)[C@H]21 5664651 IELUVYFANJILHH-JVWRJRKNSA-N 322.321 1.338 30 40 DDEB COc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)c(F)c1 5088703 XCZJMZKEFJQMRZ-INIZCTEOSA-N 320.320 1.800 30 40 DDEB COc1cc(C(=O)O)ccc1OCC(=O)N[C@@](C)(C#N)C(C)C 13419861 MZCGPTBOATZEEO-INIZCTEOSA-N 320.345 1.827 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(Cn2cc(Cl)cn2)o1 101112078 VKHZHJSETDGNAY-JTQLQIEISA-N 306.709 1.246 30 40 DDEB CN1CCN(CCCCNC(=O)c2cccc(C#N)c2)CC1 41363003 YVFDOTCFQXGKGZ-UHFFFAOYSA-N 300.406 1.316 30 40 DDEB CCN(CC)c1ccc(/C=N\C23CN4CN(CN(C4)C2)C3)cc1 104065668 FDLOZBJWVSGPCV-OCKHKDLRSA-N 313.449 1.510 30 40 DDEB N#Cc1sc2nc(CCc3ccccc3)c(C#N)c(=O)n2c1N 2181243 LHEWDQZOAOUOKQ-UHFFFAOYSA-N 321.365 1.867 30 40 DDEB C=CCNC(=O)CSc1nnnn1-c1ccc(C)cc1C 4487957 XOCRUQCZPZFGRY-UHFFFAOYSA-N 303.391 1.673 30 40 DDEB COC[C@H](C)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 65554739 FYFWDEMAOHKXJD-LBPRGKRZSA-N 304.350 1.623 30 40 DDEB N#Cc1ccc(OCCOc2cccc(-n3cnnn3)c2)cc1 14733991 DAQPWIJHXBIAFL-UHFFFAOYSA-N 307.313 1.992 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CCCn2ncnc21 97013467 XDCNINORPAUQAD-LBPRGKRZSA-N 317.374 1.272 30 40 DDEB C[C@]1(CO)CCC[C@H]1NS(=O)(=O)c1cccc(F)c1C#N 95442326 LIRDCGRAXXNMFV-ZIAGYGMSSA-N 312.366 1.527 30 40 DDEB c1cn(CCN/C(=N/C[C@@H]2CCCO2)NC2CCCC2)cn1 73459816 FLRBNTBETJSSEJ-HNNXBMFYSA-N 305.426 1.540 30 40 DDEB C=CCNS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)O)c1 217569687 AAYBHXSXCJZMGE-UHFFFAOYSA-N 324.402 1.839 30 40 DDEB CCCCN/C(O)=N/S(=O)(=O)c1cccc(C(=O)OC)c1 40116162 HZRYZHQMBWWICH-UHFFFAOYSA-N 314.363 1.466 30 40 DDEB O/C(=N/Cc1nc[nH]n1)[C@H]1CC(c2c(F)cccc2F)=NO1 330033254 YHSJIZFICQUBTA-SNVBAGLBSA-N 307.260 1.733 30 40 DDEB N#Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3c2ncccn2)cc1 96184833 CGLZSTDMKKMPTE-CVEARBPZSA-N 319.368 1.842 30 40 DDEB C=CCn1c2c(ccc1=O)C[C@@H](NC(=O)[C@@H]1CCCO1)CC2 96189718 KYDSYOPVXROMHM-ZFWWWQNUSA-N 302.374 1.187 30 40 DDEB Cc1cc(C(=O)N2C[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)no1 1888860462 KQWGADWEOYXFBX-ZIAGYGMSSA-N 323.356 1.458 30 40 DDEB C=CCNC(=O)[C@H](C#N)C(=O)[C@H]1COc2cc(OC)ccc2C1 101257882 YTGLKJUBWXIDDW-TZMCWYRMSA-N 314.341 1.257 30 40 DDEB C=CCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C 32774387 SWMKNUHKYIHAQJ-JTQLQIEISA-N 303.387 1.716 30 40 DDEB CN(C(=O)CCNS(=O)(=O)c1ccccc1)C1(C#N)CCC1 58282063 JHLBWXPVPCSUGG-UHFFFAOYSA-N 321.402 1.260 30 40 DDEB CN1CCc2c(C#N)c(NC[C@@H]3CCCO3)n3cnnc3c2C1 13689220 XRMDOTRLSSGWPY-NSHDSACASA-N 312.377 1.180 30 40 DDEB CC(C)NC(=O)N1CCC[C@H](C(=O)N(C)C2(C#N)CCC2)C1 65495754 NPFCAUOVRPYWQZ-ZDUSSCGKSA-N 306.410 1.721 30 40 DDEB Cc1nn(CC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(=O)c(C#N)c1C 7384358 ICLHGTKHMCXCAQ-JRPNMDOOSA-N 316.405 1.673 30 40 DDEB COC[C@@](C)(C#N)NC(=O)c1ccc(Br)cc1O 92602402 JOCLYPURIZFQKM-GFCCVEGCSA-N 313.151 1.813 30 40 DDEB O=C(/N=C1/NCCS1)[C@@H]1CCCN1C(=O)Cc1cccs1 55126881 INNFGZMDTHQQCY-NSHDSACASA-N 323.443 1.501 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(O)c(O)c1)[C@@H]1C[C@@H]31 1529454296 WYPWCKVIAKBKPA-ARBWTMIQSA-N 324.336 1.485 30 40 DDEB COCCNC(=S)N/N=C/c1cccc(Br)c1 5119904 UAOZWXYDINABEC-RIYZIHGNSA-N 316.224 1.894 30 40 DDEB COCCN(Cc1ccccc1)S(=O)(=O)N(C)CCC#N 40501544 FLXZZYPMVREZFV-UHFFFAOYSA-N 311.407 1.225 30 40 DDEB COC(=O)C[C@H]1C=C[C@@H](OC)[C@@]2(C)C(=O)C(OC)=CC(=O)[C@@H]12 6442429 ZVIXZWVDYMJGBD-VYUPESLNSA-N 308.330 1.055 30 40 DDEB CNC(=S)N/N=C/c1cccn1-c1cccc([N+](=O)[O-])c1 1005416 FSOQXGVUHZVKLW-OQLLNIDSSA-N 303.347 1.813 30 40 DDEB COC(=O)c1sccc1S(=O)(=O)/N=C(\O)COC(C)C 49135133 VBMIGJHPQROHLU-UHFFFAOYSA-N 321.376 1.605 30 40 DDEB COc1ccc(-n2nc(C#N)n[n+]2-c2ccc(OC)cc2)cc1 71255646 VDGUGMSATCHLRI-UHFFFAOYSA-N 308.321 1.433 30 40 DDEB C[C@@H](OC(=O)C1=COCCO1)C(=O)NC1(C#N)CCCCC1 7783751 UMPUGWSLGKVANK-LLVKDONJSA-N 308.334 1.149 30 40 DDEB N#CCc1nccn1C[C@@H](O)COc1cccc([N+](=O)[O-])c1 95438677 ONGNIDXFZYTDRZ-GFCCVEGCSA-N 302.290 1.297 30 40 DDEB C[C@H]1CC[C@H](C(N)=O)CN1C(=O)COc1ccc(C#N)cc1 42761791 ZLCXSPSMOGVNLX-AAEUAGOBSA-N 301.346 1.049 30 40 DDEB C[C@H]1CN(C(=O)CC#N)[C@]12CCCN(c1ncnc3[nH]ccc13)C2 117620331 YAGUGWDMCPHBFF-SJCJKPOMSA-N 324.388 1.689 30 40 DDEB N#Cc1ccc(N2C[C@@H]3[C@H](CCN3c3cccnc3C#N)C2)nc1 1889108882 HHCXOPMYIKGWAD-RHSMWYFYSA-N 316.368 1.935 30 40 DDEB C=CCn1c(C)cn2c3c(=O)n(CCC)c(=O)n(C)c3nc12 4251013 OGYYJVYFWKBJMW-UHFFFAOYSA-N 301.350 1.054 30 40 DDEB COCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 40497570 YEIAARAZUPCJKB-UHFFFAOYSA-N 316.317 1.101 30 40 DDEB CC(C)CCN1CNC(=NS(=O)(=O)c2ccccc2)NC1 22607936 LJKYVKHPQKFOGC-UHFFFAOYSA-N 310.423 1.187 30 40 DDEB CCCCNC(=S)N/C=C1/C(=O)Nc2ccccc2C1=O 104305959 UFGKIHGPLLFQNH-PKNBQFBNSA-N 303.387 1.970 30 40 DDEB Cc1nc(S[C@@H](C)C(=O)N2CCNC2=O)c(C#N)c(C)c1C 7188650 OUKOUBGBVVGONG-NSHDSACASA-N 318.402 1.911 30 40 DDEB N#Cc1cccnc1N1CCCN(Cn2cc(Cl)cn2)CC1 71833143 HLYZXSDANKXEPD-UHFFFAOYSA-N 316.796 1.973 30 40 DDEB Cc1ccc(S(=O)(=O)N/N=C\c2ccc(O)c(O)c2)cc1 32561922 DCAGCMSPOLNBKQ-DHDCSXOGSA-N 306.343 1.719 30 40 DDEB C/N=C(/NCCC(F)(F)F)NC[C@H]1CN(CC(C)C)CCO1 195534757 QGWJOQXSHZEQBA-LBPRGKRZSA-N 324.391 1.461 30 40 DDEB Cc1ccsc1/C=N/NC(=S)NCCN1CCOCC1 20823310 HZZWOIBCGKUOFL-XNTDXEJSSA-N 312.464 1.187 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CN(C[C@H](C)O)c1ccccc1 106182773 QOVQTAMYTSHGSW-YOEHRIQHSA-N 303.406 1.928 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)cc1O 2068497 OTACDJQEZJJVOX-RHCPNTKTSA-N 312.325 1.629 30 40 DDEB C#CCCN1CCN(C(=O)c2ccn(-c3ccccc3)n2)CC1 58378038 IIUOKKKWOMDDNT-UHFFFAOYSA-N 308.385 1.653 30 40 DDEB N#Cc1csc(CN2CCN(C(=O)CN3CCCC3)CC2)c1 93047157 VUWRHSVYLWCWEP-UHFFFAOYSA-N 318.446 1.360 30 40 DDEB Cc1cc(C(=O)N[C@H](C#N)[C@@H]2CCOC2)nn1-c1ccccc1 69451879 WQUTVRUFQXTJAK-CZUORRHYSA-N 310.357 1.839 30 40 DDEB CCNS(=O)(=O)c1ccc(F)c(C(=O)N(C)CCC#N)c1 69625809 ZXEBVSKGDQFDDW-UHFFFAOYSA-N 313.354 1.110 30 40 DDEB C=CCNC(=O)COC(=O)c1cc(C2CC2)nc2onc(C)c12 97134615 FCPVCRNWSVFAIJ-UHFFFAOYSA-N 315.329 1.868 30 40 DDEB CC(C)N1C(=O)N[C@]2(CCN(Cc3ccccc3C#N)C2)C1=O 84597404 PDFRVJHJPFSWMQ-KRWDZBQOSA-N 312.373 1.463 30 40 DDEB C[C@H](C#N)CN(C)C(=O)[C@H]1CN(Cc2ccccc2)CCO1 84638215 ASZILQGNQLIAMU-GDBMZVCRSA-N 301.390 1.505 30 40 DDEB N#C[C@]1(N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 218499731 SBITZZNBYJZZLP-HRCADAONSA-N 316.357 1.986 30 40 DDEB CCOc1cccc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)n1 96501834 JEZJKSFUYZZZAI-UHFFFAOYSA-N 300.274 1.470 30 40 DDEB C=CCNC(=S)NCCCCCCNC(=S)NCC=C 5631241 HVULDNHWDPPDGQ-UHFFFAOYSA-N 314.524 1.847 30 40 DDEB CC1=CC(=O)C=C/C1=N\S(=O)(=O)c1cccc([N+](=O)[O-])c1 15357178 FJMPYFOTHZWUAR-BUHFOSPRSA-N 306.299 1.810 30 40 DDEB Cc1nnc(CN2CCC(COc3cc(C#N)ccn3)CC2)o1 1848637813 JQHAPQIEYLGIHD-UHFFFAOYSA-N 313.361 1.936 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)NCc3ccco3)CC2)c1 40493449 VJQQRYDCMQKVOU-UHFFFAOYSA-N 311.345 1.578 30 40 DDEB COCCOc1ccc(CNC(=O)c2ccc(C#N)cc2)cn1 48392033 IAWXJRWILXUFRP-UHFFFAOYSA-N 311.341 1.908 30 40 DDEB Cc1cnn([C@H](C)[C@H](C)NCC(=O)NC2(C#N)CCCC2)c1 69778782 JJRNUMKMIWMLFW-UONOGXRCSA-N 303.410 1.683 30 40 DDEB CCc1noc([C@H](C)N2CCN(C[C@H](C#N)CCC#N)CC2)n1 69897581 FCMJNGRCRYBNJU-KBPBESRZSA-N 316.409 1.754 30 40 DDEB N#Cc1ccccc1OCCN[C@@H]1CCCN(c2cccnn2)C1 69923512 ZYPDOOVHXBBMQR-MRXNPFEDSA-N 323.400 1.986 30 40 DDEB C[C@@H]1CCC[C@H](NC(=O)NCCCc2n[nH]c(N)c2C#N)C1 65611300 OUMPAYIOOTYZBW-MNOVXSKESA-N 304.398 1.674 30 40 DDEB C/C(NC(=O)C(C)C)=C1\C(=O)c2ccccc2S(=O)(=O)N1C 9303949 JHIHIEANFDVPNH-RAXLEYEMSA-N 322.386 1.507 30 40 DDEB N#CCC(=O)N1N=C(c2ccc(F)cc2)C[C@@]1(O)C(F)(F)F 408563925 SGFATHFMBCFBSB-GFCCVEGCSA-N 315.226 1.927 30 40 DDEB CC(C)CC[C@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C 84510284 SSUOHUVULGPSTH-CYBMUJFWSA-N 318.421 1.751 30 40 DDEB C=C(Cl)CS(=O)(=O)N1CCC[C@H](c2nc(C)no2)C1 95993344 URXQYURVVORWQI-JTQLQIEISA-N 305.787 1.640 30 40 DDEB Cc1cc(O)cc(=O)n1CC(=O)Nc1ccc(F)c(C#N)c1 89583270 KAXCSDMOZUUVCQ-UHFFFAOYSA-N 301.277 1.512 30 40 DDEB N#C[C@]1(N)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccccc1 242649335 SBITZZNBYJZZLP-OAGGEKHMSA-N 316.357 1.986 30 40 DDEB COCc1cc(C)nc(OCC(=O)n2nc(C)cc2C)c1C#N 5739901 UIYPLJHRKAEJGG-UHFFFAOYSA-N 314.345 1.941 30 40 DDEB Cc1c(C(=O)N(C)C)sc(NC(=O)c2cnn(C)c2)c1C#N 2778300 LLNISOBSXGHIPY-UHFFFAOYSA-N 317.374 1.616 30 40 DDEB Cc1cccn2c(=O)c3cc(C#N)c(=O)n(CC(C)C)c3nc12 6809477 GMMGFPOHEDNBMH-UHFFFAOYSA-N 308.341 1.846 30 40 DDEB C[C@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@H]1N1CCOCC1 76054594 VEMSITWWHXAAHH-LSDHHAIUSA-N 305.422 1.640 30 40 DDEB CSc1nc(C2CC2)cc(C(=O)O[C@@H](C)C(N)=O)c1C#N 10711611 ILQSRYNKZOLWBO-ZETCQYMHSA-N 305.359 1.583 30 40 DDEB C#Cc1cccc(N(CC(=O)NC)C(=O)CCOCC(C)C)c1 63829757 MBETYDZWCMSTJI-UHFFFAOYSA-N 316.401 1.810 30 40 DDEB C#Cc1cccc(N(CC(=O)NC)Cc2noc(C3CC3)n2)c1 68971257 UEPLHJJGXSQCEG-UHFFFAOYSA-N 310.357 1.681 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1ccc(Cl)s1 69351723 RGAYOHJXDJVNGI-UHFFFAOYSA-N 308.812 1.952 30 40 DDEB C=CCNC(=O)c1c(O)c2cc(OC)c(OC)cc2[nH]c1=O 9334800 SSUHMCAHUSIKDZ-UHFFFAOYSA-N 304.302 1.167 30 40 DDEB biogenic C[C@@H]1CCC[C@]1(C#N)NC(=O)CNC(=O)c1cc(F)cc(F)c1 97095732 AGGSMCXMDHKOQW-QLJPJBMISA-N 321.327 1.893 30 40 DDEB CC/N=C(/NCCN1CCC(OC)CC1)NCc1ccccc1 97021578 CJLYIWKWPOQTOE-UHFFFAOYSA-N 318.465 1.853 30 40 DDEB CNC(=O)[C@@H]1CN(c2cc(C#N)ccc2C(F)(F)F)CCO1 97163675 PJTFPGUSSPMKJS-LBPRGKRZSA-N 313.279 1.528 30 40 DDEB Cc1cc(C)c(C#N)c(N2CCC[C@@H](NS(C)(=O)=O)C2)n1 97103063 FAMCUJXTZGLUEN-GFCCVEGCSA-N 308.407 1.088 30 40 DDEB C=CCNC(=O)c1nc(COc2ccc(C(=O)OC)cc2)no1 32102568 BZJSDDYXTGQRLK-UHFFFAOYSA-N 317.301 1.351 30 40 DDEB C=CCN1CCOC[C@@]2(C1)CN(Cc1cccs1)CCO2 96229402 VGQRQQUFWJXKKY-MRXNPFEDSA-N 308.447 1.837 30 40 DDEB N#Cc1ccnc(N2CC[C@H](COc3cc4c(nn3)CCC4)C2)n1 1888863646 IWDCYUJXWSWUJH-LBPRGKRZSA-N 322.372 1.532 30 40 DDEB CC(=O)C1=C(c2cccs2)N(C(C)=O)n2cnnc2S1 4753507 WHJQNIDYNJHRFP-UHFFFAOYSA-N 306.372 1.888 30 40 DDEB C[C@H]1CN(S(=O)(=O)N(C)Cc2cccc(C#N)c2)C[C@H](C)O1 40504605 DEKNJSGHHFCCIS-STQMWFEESA-N 323.418 1.344 30 40 DDEB CC1(C)CC(=O)C2=C(C1)NCN(CCCN1CCOCC1)C2 20533163 OROMQESHLCFQPN-UHFFFAOYSA-N 307.438 1.215 30 40 DDEB C#CCNC(=O)COC(=O)CCc1ccc(-c2ccccc2)[nH]1 52244996 CDFKVYCOTBZRPI-UHFFFAOYSA-N 310.353 1.907 30 40 DDEB CC1=C[C@@]2(C)[C@@H]([C@@H]3C(C)=C[C@@]2(C)C(=O)[C@]3(C)O)[C@](C)(O)C1=O 4720710 WBZCZIHIHOEFJK-SFJXKPJUSA-N 304.386 1.805 30 40 DDEB C#CCCOC(=O)c1cc(C)c(C)c(S(=O)(=O)N(C)C)c1 52746494 IOUCKYXSOQHJPF-UHFFFAOYSA-N 309.387 1.734 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(S(N)(=O)=O)cc1 8703021 IRNSRZRVALOVAR-UHFFFAOYSA-N 318.314 1.857 30 40 DDEB CS[C@H](C)C(=O)N1CCCN(c2ncccc2C#N)CC1 55742070 XBLSKSBTPLEPEM-GFCCVEGCSA-N 304.419 1.743 30 40 DDEB Cc1cnn(CC(=O)N2CCCN(c3ncccc3C#N)CC2)c1 56998878 DMSDNSLKGMJCCL-UHFFFAOYSA-N 324.388 1.197 30 40 DDEB CCN(/N=C/c1ccc(Cl)cc1)c1cc(=O)n(C)c(=O)[nH]1 18272262 OSHPWVBGYYZDQD-CXUHLZMHSA-N 306.753 1.587 30 40 DDEB Cc1ccc(C(=O)N(C)C2(C#N)CCC2)cc1NS(C)(=O)=O 65475524 RILBIBQOGFSVDQ-UHFFFAOYSA-N 321.402 1.885 30 40 DDEB COc1cc(/C=N/NS(C)(=O)=O)cc(Br)c1O 408868707 PSVAMCUTTVPFEM-VZUCSPMQSA-N 323.168 1.046 30 40 DDEB C=CCNC(=O)[C@@H](C)N1CCN(c2ccccc2OC)CC1 15545388 FXHXXIDXRBETNV-CQSZACIVSA-N 303.406 1.508 30 40 DDEB C=CCNC(=O)CN(Cc1cccc(O)c1)C1CCC(O)CC1 69561669 XDJWQZJXWRMWCE-UHFFFAOYSA-N 318.417 1.800 30 40 DDEB CN(C(=O)c1cnn(-c2ccc(F)cc2)n1)c1ncccc1C#N 97085596 KMEGSXRYGLMKRE-UHFFFAOYSA-N 322.303 1.950 30 40 DDEB CCOCCCN/C(N)=N/CCNC(=O)CC1CCCCC1 72272563 XUIBXOFJEPVZAF-UHFFFAOYSA-N 312.458 1.404 30 40 DDEB CCO[C@H]1C[C@@H](N/C(=N\C)NCc2ncnn2C)C1(CC)CC 95974072 JFFVNGOPKWVADO-OLZOCXBDSA-N 322.457 1.464 30 40 DDEB N#CCOc1ccc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])cc1 409360834 QFPRAPFPKTZDQA-ZZXKWVIFSA-N 314.257 1.869 30 40 DDEB C[C@@H]1CN(C(=O)NCCCCC#N)CCN1CC(F)(F)F 89939187 WCQWWQSZOOFSHI-LLVKDONJSA-N 306.332 1.958 30 40 DDEB COc1cc(CN(C)C(=O)C2(C#N)CC2)cc(OC)c1OC 225991911 DQPVUNGNBDQPBU-UHFFFAOYSA-N 304.346 1.975 30 40 DDEB CC(C)NC(=O)CCN1CC[C@H](CNc2ncccc2C#N)C1 97200641 GXESMOFOGSPJTI-CQSZACIVSA-N 315.421 1.602 30 40 DDEB CCn1c(=O)c(/C=N/CC(OC)OC)c(O)c2ccccc21 8203224 WFMKSDRJEYCXDY-RQZCQDPDSA-N 304.346 1.765 30 40 DDEB CCOC(=O)[C@](O)(O/N=C(/N)c1ccccc1)C(F)(F)F 4474601 ACOJUUAZNZBSGD-NSHDSACASA-N 306.240 1.138 30 40 DDEB C#CCOc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)c1 4476166 GEDXNYFUBDQLJM-CQSZACIVSA-N 300.314 1.500 30 40 DDEB C=CCN1C(=O)/C(=C/N[C@H]2CCC[C@H](C)[C@@H]2C)C(=O)NC1=S 105339572 RHJBEELGMSBUPV-MXMUKZBDSA-N 321.446 1.714 30 40 DDEB N#Cc1c(F)cccc1NCCc1ccc(S(N)(=O)=O)cc1 26226987 GTHWXQZWIJYOAY-UHFFFAOYSA-N 319.361 1.999 30 40 DDEB N#Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(N)=O)c1 26676318 XTFMJBZZWQOOMP-HNNXBMFYSA-N 308.341 1.776 30 40 DDEB N#CCc1cccc(/C(O)=N/S(=O)(=O)c2cccnc2)c1 48533196 VMTOJCJFTQEQPR-UHFFFAOYSA-N 301.327 1.841 30 40 DDEB Cn1cc(C(=O)OCC(=O)Nc2c(C#N)oc3ccccc23)cn1 14702616 IUKQIKHPLAGEFV-UHFFFAOYSA-N 324.296 1.833 30 40 DDEB CC(C)(C)n1cc(C#N)cc1NC(=O)NC[C@H]1CCC(=O)N1 75139223 CRVGNLMYGTWGMI-LLVKDONJSA-N 303.366 1.515 30 40 DDEB C=CCn1c([C@@H](CO)NC(=O)c2ccccc2)n[nH]c1=S 85400202 BRBLQLWWQILUAL-LLVKDONJSA-N 304.375 1.590 30 40 DDEB C=CCN1CC[C@@]2(CCCN(C(=O)c3conc3C)C2)C1=O 96224141 GRPUZRGIYJWXRS-MRXNPFEDSA-N 303.362 1.624 30 40 DDEB CC1(C)OB(c2cnc(NC3CCOCC3)nc2)OC1(C)C 1888967209 IXRVEIHKWWJZSK-UHFFFAOYSA-N 305.187 1.367 30 40 DDEB N#Cc1ccccc1NC(=O)C(=O)NCc1ccc2c(c1)OCO2 4583631 JYVVKNJDTGSMJS-UHFFFAOYSA-N 323.308 1.542 30 40 DDEB Cc1cc(C)n(CC(=O)N2CCN(c3cc(C#N)ccn3)CC2)n1 43483150 YWBHKYLCUODVPY-UHFFFAOYSA-N 324.388 1.115 30 40 DDEB NC[C@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F 100236497 WPLTWMWZVNYQDD-BYPYZUCNSA-N 305.165 1.494 30 40 DDEB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)/N=C1\NCCS1)(C3)C2 69482816 XIIAEOTZPTZUGM-RJAIZQQDSA-N 321.446 1.681 30 40 DDEB C=CCNC(=O)NC(=O)COC(=O)c1ccc2ccccc2n1 3510795 XKPJQSXGDPBKCV-UHFFFAOYSA-N 313.313 1.403 30 40 DDEB N#Cc1ccc(NC(=O)COCC(=O)NCc2ccco2)cc1 4699909 UAIZFKWEEHVXSG-UHFFFAOYSA-N 313.313 1.423 30 40 DDEB Cn1cc(C#N)cc1C(=O)N1CCOC[C@@H]1Cc1ccccc1 81551759 SHUQQBZBSRFNDR-INIZCTEOSA-N 309.369 1.980 30 40 DDEB C#CCNC(=O)c1ccc(=O)n(Cc2c(C)nc3ccccn23)c1 95401593 GECKRQGERZOTEJ-UHFFFAOYSA-N 320.352 1.216 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)c3ccccn3)CC[C@@H]2C1 96082351 SJEVHJXDTRGSLL-GDBMZVCRSA-N 301.390 1.431 30 40 DDEB N#CC1(NS(=O)(=O)c2cc(F)ccc2Br)CC1 96484832 CDOHMGUCHUXCAW-UHFFFAOYSA-N 319.155 1.923 30 40 DDEB C[C@H](C(=O)Nc1ccccc1C#N)N(C)CC(=O)NC1CC1 7926175 DBTAFNAFIPEEBH-LLVKDONJSA-N 300.362 1.096 30 40 DDEB C#CCN1CCN(C(=O)c2ccnc(O[C@@H](C)CC)c2)CC1 96495071 KPORTXVZHXRPBG-AWEZNQCLSA-N 301.390 1.650 30 40 DDEB CC[C@H]1CN(Cc2ccc(C#N)cc2F)CCN1C[C@H](C)O 106906761 JZOFKHMZNPCTKI-BBRMVZONSA-N 305.397 1.974 30 40 DDEB CN1C(=O)NC2(CCN(CC#Cc3ccc(F)cc3)CC2)C1=O 90005804 SRGPKWPHQYVXEP-UHFFFAOYSA-N 315.348 1.193 30 40 DDEB Cc1nn(CC(=O)N2c3ccccc3C[C@@H]2C)c(=O)c(C#N)c1C 7441689 VGRPGLLZGWTXKM-NSHDSACASA-N 322.368 1.710 30 40 DDEB CN(C)c1nc(N)nc(CSCc2ccc(C#N)cc2F)n1 9937993 JWVUNHUVXCRILQ-UHFFFAOYSA-N 318.381 1.964 30 40 DDEB N#CCCN1CCN([C@@H](C(=O)O)c2c[nH]c3ccccc23)CC1 20745404 UDKYOMXEVWOOIU-MRXNPFEDSA-N 312.373 1.825 30 40 DDEB C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)O)cc2)C1=O 409124632 BUDBIXWINJUBGO-XYOKQWHBSA-N 302.286 1.229 30 40 DDEB CCOC(=O)c1nn(-c2ccccc2OC)c(=O)c(C#N)c1C 223044913 KAVIFHBQMKQUKK-UHFFFAOYSA-N 313.313 1.598 30 40 DDEB CCNc1ncc(/C(O)=N/Cc2nc3cccnc3[nH]2)s1 330032508 ONUMKARULKMIPR-UHFFFAOYSA-N 302.363 2.351 30 40 DDEB Cc1cc(N2CCN(c3ccc(C#N)cn3)CC2)n2ncnc2n1 58228719 NYRGQGZKJBOEID-UHFFFAOYSA-N 320.360 1.026 30 40 DDEB O=C1O[C@@H](CN2CCCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1 1684400 YENFAGOBPRLWCF-AAWHYMEISA-N 322.321 1.828 30 40 DDEB N/C(=N/CCc1nccn1Cc1ccccc1)N1CCOCC1 252490385 KSHBDCFVHDNQHB-UHFFFAOYSA-N 313.405 1.121 30 40 DDEB C=CCN1CC[C@]2(CN(C(=O)c3csnn3)C[C@H]2C)C1=O 1614935890 XISQCMJAOKOHNZ-QMTHXVAHSA-N 306.391 1.035 30 40 DDEB C=CCNC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 3906860 FBHYSQNTNGPARF-UHFFFAOYSA-N 321.336 1.595 30 40 DDEB C#Cc1cccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 32900720 YUICJYYXYJLYEB-GJZGRUSLSA-N 310.353 1.782 30 40 DDEB COc1ccccc1N(CCC#N)C[C@@]1(O)CCCN(C)C1 57279839 CHLAWWRFTNYIBI-QGZVFWFLSA-N 303.406 1.872 30 40 DDEB C=CCNC(=O)CSc1nnc(-c2ccn(CC)n2)n1CC 2793512 COKQZOWXSWOLFP-UHFFFAOYSA-N 320.422 1.576 30 40 DDEB N#Cc1ccc(OCC(=O)[C@H](C#N)C(=O)Nc2ccccn2)cc1 104055651 SQEXLMRAWPHOIT-AWEZNQCLSA-N 320.308 1.680 30 40 DDEB Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccccc1C(=O)O 4678248 CFYKLJDWNMWEKH-CAOOACKPSA-N 316.386 1.959 30 40 DDEB C=CCOc1ccc(NC(=O)C(=O)NCCCN(C)C)cc1 408709261 QZDGKSPQUDDLRZ-UHFFFAOYSA-N 305.378 1.258 30 40 DDEB Cc1[nH]c(=O)c(C(=O)N[C@H](C#N)C2CC2)cc1Br 97102448 RXKOTBGVDYJLCS-SNVBAGLBSA-N 310.151 1.478 30 40 DDEB C=CCNC(=O)[C@H](C)N1CC[C@@H](CNc2cccc(C)n2)C1 97200895 FPKVDLVFDDUPPD-GJZGRUSLSA-N 302.422 1.815 30 40 DDEB N#CCN1CCC(CNS(=O)(=O)CCc2ccccc2)CC1 79108269 QQPNATKUWHQXRP-UHFFFAOYSA-N 321.446 1.384 30 40 DDEB N#CCc1ccc(OCCNC2(C(N)=O)CCCCC2)cc1 88545472 HNHPKNLLPLRKFN-UHFFFAOYSA-N 301.390 1.909 30 40 DDEB CCOc1cc(C#N)ccc1OCC(=O)Nc1cnn(C)c1 25307600 VKLJOIJENLTAEQ-UHFFFAOYSA-N 300.318 1.708 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C=C[C@@H](O4)[C@H]3C2)cc1F 428191320 WAXQGPYIFHINNK-AYRXBEOTSA-N 320.345 1.271 30 40 DDEB Cc1n[nH]cc1CNC(=O)N1CCN(c2ccccc2C#N)CC1 263856767 STOVALACXFNRHO-UHFFFAOYSA-N 324.388 1.622 30 40 DDEB C=CCOC(=O)[C@]1(O)c2ccccc2NC(=S)N1CC=C 5600994 NCRGUWPPEZSKIO-OAHLLOKOSA-N 304.371 1.759 30 40 DDEB C=CCNC(=O)C(=O)NCCc1ccc2c(c1)CCCN2C 13006750 AEGPNVOCZBPXOF-UHFFFAOYSA-N 301.390 1.030 30 40 DDEB O=C1N=C(O)/C(=N/Nc2ccc(Cl)c(C(=O)O)c2)C(=O)N1 16385323 AHLIZQBLIXYXJW-UHFFFAOYSA-N 310.653 1.012 30 40 DDEB COc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(C)cc(=O)[nH]2)c1O 32511724 URNSOTGUHGZHQU-MKMNVTDBSA-N 319.277 1.147 30 40 DDEB C[C@H]1[C@]2(O)C[C@@H](c3ccccc3)C(C#N)(C#N)[C@]1(C#N)C(=O)N2 102717079 CDQRUXMHJJPZRU-NYUZSIGZSA-N 306.325 1.172 30 40 DDEB COc1ccc(C(=O)[C@H](C#N)C(=O)N2CCCC2)cc1OC 103502642 RKLFCCTUUSOMMK-LBPRGKRZSA-N 302.330 1.649 30 40 DDEB C[C@H](C(=O)NC1CC1)N1CCN(Cc2ccccc2C#N)CC1 22591112 MZCDXNZKIIVIPL-CQSZACIVSA-N 312.417 1.343 30 40 DDEB COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2c(C#N)cnn12 20605737 ZLOCAARPHLSMNQ-UHFFFAOYSA-N 322.280 1.783 30 40 DDEB N#Cc1c(Cl)cccc1N1CCN(CC(=O)NC2CC2)CC1 57381154 LTIJVLIKABBNKU-UHFFFAOYSA-N 318.808 1.612 30 40 DDEB COc1ccc(Cl)cc1NC(=O)[C@@H](C)[N+]12CCN(CC1)CC2 13131011 SNLBDXJYTNMKJG-GFCCVEGCSA-O 324.832 1.822 30 40 DDEB Cc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccncc2)C1=O 408529023 ZOBSGQKVTCRPLF-CYBMUJFWSA-N 322.324 1.992 30 40 DDEB CC(=O)C1=C(C)N(N)C(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1 408731887 QLBCAKSTVLZMJI-GFCCVEGCSA-N 306.347 1.563 30 40 DDEB N#Cc1ccc(CNc2ncccc2S(N)(=O)=O)c(F)c1 81005986 CDZDLAIEZSVQMK-UHFFFAOYSA-N 306.322 1.352 30 40 DDEB Cn1cc(NS(=O)(=O)c2ccc(C#N)cc2)cc(Cl)c1=O 89749951 OJZMARZFRMRTIA-UHFFFAOYSA-N 323.761 1.711 30 40 DDEB CCOC(=O)c1nnc2c(C#N)c(-c3ccccc3)nn2c1N 5672817 ALLBQSNDBXHITK-UHFFFAOYSA-N 308.301 1.422 30 40 DDEB C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1 1888843065 QKXTWISXJUTOCJ-UHFFFAOYSA-N 313.445 1.581 30 40 DDEB C=CCn1c(CNc2ccccc2)nnc1SCC(N)=O 998160 PHVOJVUUVAHJCJ-UHFFFAOYSA-N 303.391 1.654 30 40 DDEB C=CCNC(=O)c1ccc(N(C)Cc2cccc(C(N)=O)c2)nc1 75610879 GLLWVZIBAQHYFT-UHFFFAOYSA-N 324.384 1.733 30 40 DDEB CN(CCC#N)C(=O)CN1CCO[C@@H](c2ccc(F)cc2)C1 23057527 PZPBZZCPOSYTCR-OAHLLOKOSA-N 305.353 1.571 30 40 DDEB Cc1nnc(NC[C@H](O)COc2ccc(F)cc2)c(C#N)c1C 57149347 BKFJOSPPSJLREX-ZDUSSCGKSA-N 316.336 1.956 30 40 DDEB Cn1cc(C(=O)[C@H](C#N)c2nnc(-c3ccccc3)n2C)cn1 58265796 VEDKUGKEJAZCDI-ZDUSSCGKSA-N 306.329 1.706 30 40 DDEB C=CCc1cc(C(=O)N[C@H](C)C(=O)NCC)cc(OC)c1OC 58378134 HRVWMWYVRNMLBA-LLVKDONJSA-N 320.389 1.687 30 40 DDEB Cc1nnc([C@H](C)N2CCCN(c3ncccc3C#N)CC2)o1 65493425 KLMRSUUFMXSQFP-LBPRGKRZSA-N 312.377 1.918 30 40 DDEB COCc1cc(C)n(Cc2ccc(C(=O)O)cc2)c(=O)c1C#N 408606842 RGCXRFKUJSBLQN-UHFFFAOYSA-N 312.325 1.921 30 40 DDEB CS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc(Br)cc1 218199196 LISVXFLUUCMKNR-GARJFASQSA-N 303.177 1.775 30 40 DDEB C[C@@H]1OCC[C@]1(C)N/C(O)=N/[C@@H]1CCCN(c2ncccn2)C1 329764476 VTJPPEKYCZVIFC-ZENOOKHLSA-N 319.409 1.517 30 40 DDEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cc(C)nn1CC 96042050 KFFVSXAUUGDAAX-CWRNSKLLSA-N 319.405 1.786 30 40 DDEB CCN(c1ccc(O)cc1)S(=O)(=O)c1ccc(C#N)nc1 193346614 LSPBEWNGBXQUQJ-UHFFFAOYSA-N 303.343 1.874 30 40 DDEB O=C1CN/C(=N/N=C/c2c[nH]nc2-c2ccc(F)cc2)S1 5687366 VGXNCULCCHXRCF-UBKPWBPPSA-N 303.322 1.769 30 40 DDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)C2CCC2)CC1 32827711 CEQHPTBTLALFSI-UHFFFAOYSA-N 300.362 1.872 30 40 DDEB O=C(/N=C1\NCCS1)[C@H]1CCCN1C(=O)Cc1cccs1 55126879 INNFGZMDTHQQCY-LLVKDONJSA-N 323.443 1.501 30 40 DDEB C[C@H](NC(=O)Cn1c(N)nc(C#N)c1C#N)[C@@H]1C[C@H]2CC[C@H]1C2 108059479 TVNZPDJKLBKYJR-BJDJZHNGSA-N 312.377 1.150 30 40 DDEB CCN(Cc1ccc(C#N)cc1F)Cn1cnc(C(=O)OC)n1 58281208 ZQTNHYJHCGQINH-UHFFFAOYSA-N 317.324 1.555 30 40 DDEB C=CCNC(=O)c1nc(COc2ccccc2NC(C)=O)no1 36360171 PXQYZFCAKXYAPL-UHFFFAOYSA-N 316.317 1.523 30 40 DDEB C=C(C)CN/C(N)=N/CCN1CCN(c2ccccc2)CC1 69978056 QYWGHPNZMDRYQI-UHFFFAOYSA-N 301.438 1.289 30 40 DDEB CN1C(=O)C(=[N+]=[N-])/C(=N/N=C/c2ccc(Cl)cc2)N(C)C1=O 4862868 RYXNYBDFWBHCKF-VBQYLHGJSA-N 318.724 1.267 30 40 DDEB C#CCNC(=O)Cn1nc(-c2ccccc2)c2c(C)onc2c1=O 69414788 LYATYIIVOGCJQY-UHFFFAOYSA-N 322.324 1.109 30 40 DDEB COc1cc(C#N)ccc1OCCn1c(=O)oc2cccnc21 83923654 WCACKGHCWPWXMM-UHFFFAOYSA-N 311.297 1.949 30 40 DDEB CCOC(=O)Cn1cc(/C=N/NC(N)=S)c2ccccc21 409383866 MLRAFZUCZLPDJO-FRKPEAEDSA-N 304.375 1.372 30 40 DDEB N#Cc1c(F)cccc1N1CCN(c2ccc3nncn3n2)CC1 69814573 NABPYWHBKKVAIR-UHFFFAOYSA-N 323.335 1.462 30 40 DDEB CCN=c1nc(N2CCN(c3ccc(C#N)cn3)CC2)cc(C)[nH]1 1888850305 BCGVSKVZOSXJCE-UHFFFAOYSA-N 323.404 1.232 30 40 DDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1OC 5831701 DYWGMTRFOZQPPE-AWEZNQCLSA-N 305.330 1.626 30 40 DDEB biogenic CCn1nc(C)c(-c2cc(C(=O)OC)n3ncc(C#N)c3n2)c1C 20605743 PESNIXRJSMQIML-UHFFFAOYSA-N 324.344 1.888 30 40 DDEB CSCC[C@H](NC(=O)c1ccco1)/C(O)=N/c1ncn[nH]1 23141538 VHHOTKZRMGIESK-QMMMGPOBSA-N 309.351 1.537 30 40 DDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C1 105508830 DNFXIOPMUOFFSM-QUUMWKKASA-N 311.297 1.736 30 40 DDEB Cn1ncc2c(N3CCc4c(sc(N)c4C#N)C3)ncnc21 12486751 XFEPVWISZTYLTN-UHFFFAOYSA-N 311.374 1.441 30 40 DDEB O=C1CC[C@]23C[C@@H](C=CC=C12)n1c(=O)n(-c2ccccc2)c(=O)n13 102915736 REWBQGXKDPADRT-ACJLOTCBSA-N 321.336 1.300 30 40 DDEB C[C@H]1CN(C(=O)CCNC(=O)C2(C#N)CCCC2)C[C@@H](C)O1 58282424 DRNUGLFHXWKFSI-BETUJISGSA-N 307.394 1.212 30 40 DDEB O=C(O)c1ccc(/C=N/N2C(=O)NC3(CCCCC3)C2=O)cc1 3527435 AAYGZWAPGSZKLR-LICLKQGHSA-N 315.329 1.973 30 40 DDEB C#CC(CC)(CC)NC(=O)Cn1cnc2cc(F)ccc2c1=O 14120511 YSVWKLNDVCGHTP-UHFFFAOYSA-N 315.348 1.844 30 40 DDEB COc1cc(C2C(C#N)(C#N)C2(C#N)C#N)cc([N+](=O)[O-])c1OC 15081062 RTRMVOHNWWKEIG-UHFFFAOYSA-N 323.268 1.776 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)CCc1ccc(OC(F)(F)F)cc1 67619586 HUFYYNNNECXYFE-NSHDSACASA-N 314.263 1.973 30 40 DDEB C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O 9535269 PLVPVKPTZRPOJY-AWEZNQCLSA-N 318.358 1.279 30 40 DDEB C=CCNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988424 OHWRDFRDKBEAIO-AWEZNQCLSA-N 324.402 1.214 30 40 DDEB N#CCCn1ccc(NC(=O)c2cccc(-n3ccnn3)c2)n1 95439546 VJWFAFUBYKZAKU-UHFFFAOYSA-N 307.317 1.630 30 40 DDEB N#Cc1ccnc(N2CCN(Cc3ccco3)CC2)c1[N+](=O)[O-] 95414803 JOFWSOAUDWQSIE-UHFFFAOYSA-N 313.317 1.777 30 40 DDEB CCOC(=O)N1CCC(NC(=O)c2cccc(C#N)c2)CC1 24064505 OLMBKTUYUVXQAJ-UHFFFAOYSA-N 301.346 1.909 30 40 DDEB C=CCC[C@@H](O)CN1CCN(C2(C(N)=O)CCCCC2)CC1 96473621 VMVJKXDUSBHICZ-OAHLLOKOSA-N 309.454 1.119 30 40 DDEB N#Cc1cc(N2CCC[C@@H](CCC(N)=O)C2)ccc1[N+](=O)[O-] 97379581 GPJLZWZJDFYESQ-NSHDSACASA-N 302.334 1.948 30 40 DDEB C[C@H](C(=O)O)[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O 4537278 ZPVDVGHNEAXSRS-CVZYGBAPSA-N 317.370 1.994 30 40 DDEB C=CCOc1ccc(-c2nnn(CC(=O)O)n2)cc1OCC 4770251 OGDPTMFLNBQYIP-UHFFFAOYSA-N 304.306 1.388 30 40 DDEB N#Cc1ccc(N2CCC(C(=O)N3CCSCC3)CC2)cn1 2298036504 CTUISIZZTCGFNW-UHFFFAOYSA-N 316.430 1.745 30 40 DDEB CC[C@@H]1CN(c2nnc(C)c(C)c2C#N)CCN1CCOC 69741084 DEVLEKCNDPKTRS-CQSZACIVSA-N 303.410 1.512 30 40 DDEB Cc1cc(CN2CCN(c3nnc(C)c(C)c3C#N)CC2)no1 44713800 XPMGKQYZSMAIAN-UHFFFAOYSA-N 312.377 1.584 30 40 DDEB C#CCCCOC(=O)c1ccc(N2CCCS2(=O)=O)cc1 58171604 JIYCNGRZWSEPSC-UHFFFAOYSA-N 307.371 1.797 30 40 DDEB CC(C)CN(C(=O)c1cccc(C#N)c1)[C@H]1CCS(=O)(=O)C1 44867743 GIQOELBCQQZAMR-HNNXBMFYSA-N 320.414 1.844 30 40 DDEB C=CCC1(C(=O)OC)SC(C(=O)OC)=C(C(=O)OC)S1 24494826 BFHBZHXFYPPURN-UHFFFAOYSA-N 318.372 1.469 30 40 DDEB CN(CCC#N)C(=O)COC(=O)c1cnc(Cl)c(Cl)c1 6643101 SWRWSHMBRUGDNQ-UHFFFAOYSA-N 316.144 1.917 30 40 DDEB N#Cc1ccc(Cn2nnc3cc4c(cc3c2=O)OCCO4)cc1 32647313 CLUHXCYADYIDON-UHFFFAOYSA-N 320.308 1.483 30 40 DDEB NC(N)=N/N=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 199413925 AXXQAOURONWYGV-FMQZQXMHSA-N 306.709 1.906 30 40 DDEB C=CCOC[C@H]1CN(C(=O)c2ccc[nH]2)Cc2ccnn2C1 96189034 PXMHVYYCYMMPPP-ZDUSSCGKSA-N 300.362 1.686 30 40 DDEB C[C@@H](Sc1nc(N)cc(N)n1)C(=O)Nc1ccccc1C#N 8488061 YKFRLBLKXXBNIN-MRVPVSSYSA-N 314.374 1.632 30 40 DDEB Cc1nnc(NC[C@@H](C)N2C[C@H](C)O[C@H](C)C2)c(C#N)c1C 44913876 AMIAPNNIFXMPOS-UTUOFQBUSA-N 303.410 1.875 30 40 DDEB N#Cc1c2n(c(=O)n(CCOc3ccccc3F)c1=O)CCC2 8224196 DDAUWDDQRNJZBA-UHFFFAOYSA-N 315.304 1.046 30 40 DDEB CN(CC(=O)N1CCC[C@@H](n2cccn2)C1)c1ccc(C#N)cn1 69351395 GCOHJIFEDXIRDZ-OAHLLOKOSA-N 324.388 1.450 30 40 DDEB Cc1cnn(C[C@@H](C)NCC(=O)Nc2oc(C)c(C)c2C#N)c1 69632816 TUOMZSCAJDNTKM-LLVKDONJSA-N 315.377 1.890 30 40 DDEB CC(=O)NCC(=O)N[C@H](C#N)c1cc(Cl)cc(Cl)c1 87338149 FYUXNJGHHDXJRZ-LLVKDONJSA-N 300.145 1.810 30 40 DDEB Cc1sc2nc(CCC(=O)N(C)CCC#N)[nH]c(=O)c2c1C 71185100 RGOTYHGJUUVYEW-UHFFFAOYSA-N 318.402 1.906 30 40 DDEB CC(C)(C)[C@@H](C#N)NC(=O)CNC(=O)c1cc(F)cc(F)c1 97162757 MSJIWQRTRRBCSX-GFCCVEGCSA-N 309.316 1.749 30 40 DDEB CCOCCC/N=C(/NCC[C@H](C)OC)NCc1ccccn1 75127741 PHCAFFVQZCXOOV-HNNXBMFYSA-N 322.453 1.968 30 40 DDEB C=CCNC(=O)c1ccc(N[C@H]2CC(=O)N(C(C)(C)C)C2)nc1 89643066 GHOSGIFHUUUYJJ-ZDUSSCGKSA-N 316.405 1.809 30 40 DDEB CCc1nc([C@@H]2CCCN2CC(=O)NC2(C#N)CCCC2)no1 75573240 DDXWUYDSEZREGC-LBPRGKRZSA-N 317.393 1.721 30 40 DDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)N[C@@H](C)CC 408709877 YRRZJHMPWIVNOF-NSHDSACASA-N 303.362 1.456 30 40 DDEB CC(=O)C1=C(C)N(N)C(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1 408732356 VBEHXSJJNDYTND-GFCCVEGCSA-N 306.347 1.563 30 40 DDEB CC(C)(C)OC(=O)NC/C(N)=N/OC(=O)c1ccc(C#N)cc1 95921852 IBYLJVXXONJFNO-UHFFFAOYSA-N 318.333 1.512 30 40 DDEB C=CCN1/C(=N/C(=O)CCC)S[C@@H]2CS(=O)(=O)C[C@@H]21 13136647 XMTQMOBJTDTIHE-HEAIAJATSA-N 302.421 1.070 30 40 DDEB Cn1cc(CN2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]32)cn1 1889078554 YHMNPWOSQKMPDR-HZPDHXFCSA-N 308.389 1.397 30 40 DDEB C/C(=N/N=C1\N[C@@H]2CS(=O)(=O)C[C@H]2S1)c1ccccc1 6211370 UFAUHRGKGMEZTM-OCTNGBJJSA-N 309.416 1.269 30 40 DDEB CCCCNC(=O)[C@@H](C#N)C(=O)CN1CCCCCCC1=O 102765848 UXRZQNQCVDKGME-ZDUSSCGKSA-N 307.394 1.404 30 40 DDEB Cc1noc(C)c1C(=O)OCC(=O)NC1(C#N)CCCCC1 5197834 VLVDLJALMJRLJC-UHFFFAOYSA-N 305.334 1.791 30 40 DDEB CC(C)[C@@H](Oc1ccccc1C#N)C(=O)N1CC[C@H](C(N)=O)C1 65552571 AYSXOCXOVOKSNC-DZGCQCFKSA-N 315.373 1.295 30 40 DDEB C[C@]1(C2CC2)NC(=O)N(CC(=O)Oc2cccc(C#N)c2)C1=O 69347701 YSQKOHQZBVGHAF-MRXNPFEDSA-N 313.313 1.184 30 40 DDEB CC1CCN(CC(=O)NCCOc2ccc(CC#N)cc2)CC1 95416953 CJORQQGQKMMQOB-UHFFFAOYSA-N 315.417 1.980 30 40 DDEB COc1ccnc(N2CC[C@@H](CNc3ncccc3C#N)C2)n1 65474073 OVJZXHWFCHRSQL-LBPRGKRZSA-N 310.361 1.690 30 40 DDEB Cc1cc(C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)no1 225483455 YCHLFUBIYQWYID-NSHDSACASA-N 313.317 1.328 30 40 DDEB CCCN1CCN(CCC(=O)Nc2ccccc2C#N)CC1 20261155 CCWNIHJHFYLKEH-UHFFFAOYSA-N 300.406 1.914 30 40 DDEB Cc1cc(CN2C[C@@H]3CN(c4ncccc4C#N)C[C@H]3C2)no1 2086934477 VIMSWPRLYWNHMT-HUUCEWRRSA-N 309.373 1.818 30 40 DDEB Cc1noc(CN2CCN(c3cccc(F)c3C#N)CC2)n1 29859225 BLQDEIMRZPRTTC-UHFFFAOYSA-N 301.325 1.711 30 40 DDEB C=CCNC(=O)CSc1nc(O)c(CCC(C)C)c(=O)[nH]1 8964385 FEIIMIXMVSXUBW-UHFFFAOYSA-N 311.407 1.458 30 40 DDEB CC/N=C(\NCc1sccc1C)NC[C@@H]1CN(C)CCN1C 97014051 BPTJUPAEPGKHJN-CQSZACIVSA-N 323.510 1.357 30 40 DDEB C[C@@H]([C@@H](C)NCC(=O)NC1(C#N)CCCCC1)n1cccn1 69741378 LOERSPYZDIYQCU-KGLIPLIRSA-N 303.410 1.765 30 40 DDEB N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)C2CC2)cc1 65593763 BBWBAHVPGXIDAS-ZDUSSCGKSA-N 301.371 1.808 30 40 DDEB Cc1cc(C)n([C@@H](C)CC(=O)OCCn2ncc(C#N)c2N)n1 65563300 BMVZAQXVPGNJNW-LBPRGKRZSA-N 316.365 1.345 30 40 DDEB CC1(C)Cc2c(sc(NC(=O)NCCCO)c2C#N)CO1 6757915 KDQXZJGXHQJKGV-UHFFFAOYSA-N 309.391 1.975 30 40 DDEB COCCS(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1c1cccc(C#N)c1 83147679 LFOQFLFYRSFPFF-CHWSQXEVSA-N 308.359 1.594 30 40 DDEB Cc1ccsc1CNC(=O)Cn1ccc(C)c(C#N)c1=O 97114924 PSPZXTGDGSWHKY-UHFFFAOYSA-N 301.371 1.715 30 40 DDEB CC(C)CCO[C@H](C)/C(O)=N/S(=O)(=O)c1cnn(C)c1 78442038 MIKGKGWHCALWCB-SNVBAGLBSA-N 303.384 1.517 30 40 DDEB O=C(NCC#CCN1CCc2ccccc2C1)c1ccc(=O)[nH]c1 75164970 ITGJZZDILQTCGU-UHFFFAOYSA-N 321.380 1.166 30 40 DDEB O/C(=N\c1ncn[nH]1)[C@H](c1cccc(F)c1)N1CCOCC1 96436033 VDUHTARDHLIJGB-LBPRGKRZSA-N 305.313 1.605 30 40 DDEB C=CCN1CC2(CCN(C(=O)c3ccoc3C)CC2)OCC1=O 96201375 QNGZXDPACZEZNI-UHFFFAOYSA-N 318.373 1.608 30 40 DDEB Cn1cc(C#N)c(NC(=O)CCc2nc(-c3ccco3)no2)n1 72310511 FYHSUVMMKVTYEI-UHFFFAOYSA-N 312.289 1.506 30 40 DDEB C=CCn1c2cc(C)oc2c2cnn([C@@H](C)C(N)=O)c(=O)c21 12145131 SRPOYJQGSXNDTK-VIFPVBQESA-N 300.318 1.485 30 40 DDEB O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccccc2O)cc1 1595778 MQXGHVHSBRPWAY-NTEUORMPSA-N 321.314 1.613 30 40 DDEB Cc1ccc(NC(=O)CN(C)CC(=O)N(C)CCC#N)cc1 30541593 GZQUHLFSICEZGN-UHFFFAOYSA-N 302.378 1.237 30 40 DDEB CCCNC(=O)CN1CCC(Nc2ncccc2C#N)CC1 29622431 RHVABOFESZTMAP-UHFFFAOYSA-N 301.394 1.356 30 40 DDEB CCN(CC)c1ccc(C(=O)[C@H](C#N)C(=O)N2CCCC2)cn1 102293979 ZGFNLDOAIZONQG-AWEZNQCLSA-N 314.389 1.873 30 40 DDEB C#CCN(Cc1ccco1)C(=O)Nc1cccnc1-n1cncn1 66670068 HMRFZMMWEQURCS-UHFFFAOYSA-N 322.328 1.923 30 40 DDEB C=CCN1C(=O)CS/C1=N/S(=O)(=O)c1ccc(C)cc1 27692781 UTWQXLHSSIFUKS-BUHFOSPRSA-N 310.400 1.801 30 40 DDEB C[C@H]1C[C@@H](N2CCN(c3cccc(F)c3C#N)CC2)C(=O)O1 42133588 SYCLWMKQLYYBGK-XHDPSFHLSA-N 303.337 1.523 30 40 DDEB Cn1cc(S(=O)(=O)/N=C(\O)c2cccc3c2ccn3C)cn1 77940635 WPBDNDGALJSKTR-UHFFFAOYSA-N 318.358 1.605 30 40 DDEB CO[C@@]1(/C(O)=N/C2CCN(c3nccn3C)CC2)CCOC1 328780952 UQNCULKIJKBUOY-HNNXBMFYSA-N 308.382 1.151 30 40 DDEB CCCCS(=O)(=O)NCC#CCN(C)Cc1ccccc1 85470666 OSSSFZRFTVARMJ-UHFFFAOYSA-N 308.447 1.841 30 40 DDEB COC(=O)CN1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O 205766917 QXICOHGUXQZADC-IZZDOVSWSA-N 302.311 1.768 30 40 DDEB N#Cc1ccccc1NC(=O)C[C@H](NCc1ccco1)C(=O)O 4484320 LPJIGBHOMXMUQX-AWEZNQCLSA-N 313.313 1.723 30 40 DDEB CCn1cc(NC(=O)[C@@H](C)n2cc([N+](=O)[O-])c(C)n2)c(C#N)n1 2797595 URPQFESFTBOTAO-SECBINFHSA-N 317.309 1.388 30 40 DDEB 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(O)cc1O 100231909 SARFGFVEVQWMID-YSHAVDKXSA-N 324.336 1.485 30 40 DDEB COCCCNC(=O)[C@H](C#N)C(=O)c1ccc2c(c1)CCC2 103502827 FDEBIAUQWVCFPF-OAHLLOKOSA-N 300.358 1.650 30 40 DDEB CS(=O)(=O)N1CCC(C(=O)OCc2ccccc2C#N)CC1 9987010 FJGOXMLASQUJHH-UHFFFAOYSA-N 322.386 1.273 30 40 DDEB CNC(=O)[C@@H]1CN(c2ccc(Br)cc2C#N)CCO1 97083967 WJSMZLRDXGBTHG-LBPRGKRZSA-N 324.178 1.272 30 40 DDEB COc1cc(/C=N/Nc2cn[nH]c(=O)n2)ccc1OC(C)C 3947299 XNDNPCYGZJPENK-VIZOYTHASA-N 303.322 1.407 30 40 DDEB Cc1csc(C2=C(N)N(/N=C/c3ccc(O)cc3)CC2=O)n1 13693118 ORIAQRIUHONGFX-UBKPWBPPSA-N 314.370 1.703 30 40 DDEB Cc1ccc2nc(C3=C(N)N(C[C@H]4CCCO4)CC3=O)[nH]c2c1 5182881 DJMKNTJAXOOCIF-LLVKDONJSA-N 312.373 1.562 30 40 DDEB O=C1Nc2ccccc2/C1=N/NC(=S)NCc1ccco1 6231291 LHGCKSVRMMXHKH-UHFFFAOYSA-N 300.343 1.600 30 40 DDEB C=CCc1c(O)nc(SCC(=O)Nc2ccccc2)[nH]c1=O 13957190 CPJMVGZQJFAMBY-UHFFFAOYSA-N 317.370 1.935 30 40 DDEB N/C(CS(=O)(=O)c1ccc(Cl)cc1)=N\OC(=O)C1CC1 5253607 LHASHNXDORHBRZ-UHFFFAOYSA-N 316.766 1.339 30 40 DDEB O=C1CCCC2=C1[C@@H](c1ccccc1)c1c([nH]c(=O)[nH]c1=O)N2 6864535 IGKKONCHUBQJJP-GFCCVEGCSA-N 309.325 1.628 30 40 DDEB N#Cc1ccccc1Cn1nnc(-c2ccc(C(N)=O)cc2)n1 7875711 LQWVUPSTVBURET-UHFFFAOYSA-N 304.313 1.359 30 40 DDEB CCN(CC)S(=O)(=O)c1ccc([C@H](C#N)C(=O)C2CC2)nc1 71892433 XHPOCAPJLONYAU-ZDUSSCGKSA-N 321.402 1.698 30 40 DDEB CC(C)[C@H](NC(=O)C#Cc1ccccc1)C(=O)N1CCOCC1 84367986 OLLLTNJLNBCLPO-KRWDZBQOSA-N 314.385 1.038 30 40 DDEB CCN(CC)S(=O)(=O)/N=C(\O)c1cccc(C(=O)OC)c1 78984780 GNBPZVFZCFOSEO-UHFFFAOYSA-N 314.363 1.364 30 40 DDEB N#Cc1ccnc(N2CCN(CC(=O)N3CCCCC3)CC2)c1 29444258 GIDNUTMHRPDNAQ-UHFFFAOYSA-N 313.405 1.088 30 40 DDEB C=CCN1CCN(c2ccncc2S(=O)(=O)NC(C)C)CC1 481474 BXCBFKAZEFTVFZ-UHFFFAOYSA-N 324.450 1.076 30 40 DDEB N#Cc1ccccc1N1CCCN(C(=O)c2ccc[nH]c2=O)CC1 47138215 VAUZHPFCPLVYRW-UHFFFAOYSA-N 322.368 1.599 30 40 DDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CC[C@H](C(N)=O)C1 53892671 BIDAFBMCDMZCNH-NSHDSACASA-N 312.329 1.198 30 40 DDEB CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O 77286434 MZUBOXLGCNTCGH-LBPRGKRZSA-N 300.399 1.962 30 40 DDEB in-vitro N#Cc1nccnc1N1CCC(OC[C@H]2CCCCO2)CC1 79021967 HJAAXRVQXANJMZ-CQSZACIVSA-N 302.378 1.903 30 40 DDEB N#Cc1ccc(CN2CCN(c3ccc4nncn4n3)CC2)cc1 48366793 CLEIGNPTWZNPIH-UHFFFAOYSA-N 319.372 1.318 30 40 DDEB N#Cc1ccc(OCCN2CCN(c3cnccn3)CC2)cc1 48346117 MUDMNIURVJMZQT-UHFFFAOYSA-N 309.373 1.549 30 40 DDEB O=C1NC2=C(C(=O)CCC2)[C@@H](c2ccc3c(c2)OCCO3)N1 5257583 MYTKYNQFTLSOQO-OAHLLOKOSA-N 300.314 1.819 30 40 DDEB N#CCC[C@@H](C#N)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 15239319 MTIPNNONZVHPLW-YVEFUNNKSA-N 324.340 1.660 30 40 DDEB C#CCNC(=O)[C@@H](CCSC)NC(=O)c1ccccc1OC 8132436 MROIWZJFKNOORT-CYBMUJFWSA-N 320.414 1.296 30 40 DDEB C#CC[C@H](NC(=O)c1ccccc1OC(F)(F)F)C(N)=O 97033587 PLMFIDATTNGVHG-VIFPVBQESA-N 300.236 1.192 30 40 DDEB Cn1cc(C#N)cc1C(=O)N1CCc2c(sc(N)c2C#N)C1 95424191 IABYKBVMCGUDDC-UHFFFAOYSA-N 311.370 1.611 30 40 DDEB N#CC1(NC(=O)c2ccncc2I)CC1 95447342 AWRBKFSVXMTCIN-UHFFFAOYSA-N 313.098 1.472 30 40 DDEB CCCOc1ccc(CN/C(=N/CCOC)NCCOC)cn1 95405739 RERQOPMCGZKFFX-UHFFFAOYSA-N 324.425 1.198 30 40 DDEB CCCOc1c(OC)cc(/C=N\Nc2nnn[nH]2)cc1[N+](=O)[O-] 33760064 VKTNZCANDSVLDS-QPEQYQDCSA-N 321.297 1.351 30 40 DDEB CC(=O)N1CCN(CCNc2ncc(C#N)cc2Cl)CC1 69442811 STWYQBUPDKMDQP-UHFFFAOYSA-N 307.785 1.183 30 40 DDEB NC(=O)COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1 15145063 DVKNCUYXSDPYHD-DJKKODMXSA-N 323.308 1.181 30 40 DDEB CO[C@@H]1CCN(C(=O)C2(C#N)CCCC2)[C@H]1Cc1cnn(C)c1 1614928347 CIGSQVMQFNIVAP-LSDHHAIUSA-N 316.405 1.662 30 40 DDEB COc1cc(N/C(N)=N/c2nc(=O)c(C)c(C)[nH]2)cc(OC)c1 20503563 HQMUTKOQOZYNHL-UHFFFAOYSA-N 317.349 1.462 30 40 DDEB N#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1cn2ccccc2n1 100828135 BZUWSBGGJSWMQP-LLVKDONJSA-N 305.297 1.690 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)/C=C/c1cc(Br)cs1 101372583 AQWVVRJAQARBFC-HPOULIHZSA-N 313.176 1.979 30 40 DDEB C=CCNC(=O)CCC(=O)N1CCN(c2ccc(F)cc2)CC1 4676260 JKPHVZMOUAANEX-UHFFFAOYSA-N 319.380 1.557 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)c1csc(-c2ccccc2OC)n1 104055492 IEKRUQHRSKYZKX-SNVBAGLBSA-N 315.354 1.887 30 40 DDEB COC(=O)c1ccc(S(=O)(=O)N[C@H](C)CC#N)c(Cl)c1 58377598 AQDXGLIDOCXYRV-MRVPVSSYSA-N 316.766 1.707 30 40 DDEB CCN(CC)CC/N=C(/N)NCc1ccc(OC)c(OC)c1 69738859 BKUXNZZMINDUJV-UHFFFAOYSA-N 308.426 1.450 30 40 DDEB CN(C)c1ccc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])cc1 5446929 GJYYSHHSAYYVKZ-REZTVBANSA-N 301.310 1.479 30 40 DDEB N#Cc1cccnc1N1CCCN(Cc2nnc(C3CC3)o2)CC1 71824869 UOTXGTJFICXSQH-UHFFFAOYSA-N 324.388 1.926 30 40 DDEB Cc1nc(C(=O)NCc2n[nH]c(=S)n2C2CC2)ccc1C#N 78719104 DEBSQTFFJIPJKX-UHFFFAOYSA-N 314.374 1.781 30 40 DDEB CN(C)C(=O)CN/C(=N/C1CCCC1)N1CC[C@H](C2CC2)C1 195563385 MRJJKAWTQSEGPF-AWEZNQCLSA-N 306.454 1.695 30 40 DDEB C=CCOc1ccccc1CNC(=O)N[C@@H]1CC[S@@](=O)C1 531886995 YJIGPBHETRKMBF-LRTDBIEQSA-N 308.403 1.572 30 40 DDEB Cc1[nH]nc(NS(=O)(=O)c2cccc3cnccc23)c1C#N 96502829 JEMPTOBBUVVRHX-UHFFFAOYSA-N 313.342 1.939 30 40 DDEB C=CCNC(=O)CN(C)S(=O)(=O)c1ccc(OCC)cc1 16691811 NSSBZMWNHXFMSB-UHFFFAOYSA-N 312.391 1.008 30 40 DDEB N#Cc1ccc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@H]3C2)cn1 2086968261 BIHPVUQEQLZPAL-HUUCEWRRSA-N 316.368 1.793 30 40 DDEB Cn1cc(/C=C/C(=O)c2ccc(NS(C)(=O)=O)cc2)cn1 71892662 XGYUSFSPUZUIIM-FPYGCLRLSA-N 305.359 1.688 30 40 DDEB Cn1nc(C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1=O 3449150 CIGKESMOBDDCKM-UHFFFAOYSA-N 314.370 1.845 30 40 DDEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(OC)cc2OC)C1=O 409148323 YKPWHLSBDKWRQY-YRNVUSSQSA-N 318.329 1.791 30 40 DDEB N#Cc1ccc(N2CCC[C@H](C(=O)N3CCOCC3)C2)cn1 301596985 SPZSLYAYNQQSLN-ZDUSSCGKSA-N 300.362 1.028 30 40 DDEB CN(C[C@H](O)CN1CCOCC1)c1cc(Cl)ccc1C#N 81015898 LNVMSWCBYOERPX-AWEZNQCLSA-N 309.797 1.341 30 40 DDEB C=CCOc1ccc(NC(=O)C(=O)NC[C@@H]2CCCO2)cc1 408707444 BDLZCCAWIQRMMP-AWEZNQCLSA-N 304.346 1.485 30 40 DDEB C=CCNC(=O)c1ccc(NC[C@H](C)N2CCOC[C@H]2C)nc1 79031405 HVEKIRQIEOEMNP-UONOGXRCSA-N 318.421 1.519 30 40 DDEB C=CCNC(=O)[C@@]1(Cc2cc([C@H]3CCOC3)no2)CCCNC1 72394754 PHKKBKBIEOYGDZ-SUMWQHHRSA-N 319.405 1.393 30 40 DDEB C=CCN1C(=O)C(=O)N(CC#Cc2ccc(Cl)cc2)C1=O 85249408 HUEMWLDWOAHNCY-UHFFFAOYSA-N 302.717 1.668 30 40 DDEB N#Cc1cccc(Cl)c1N1CCO[C@H](Cn2cncn2)C1 610280280 UFVYBOFWLVRAPD-LBPRGKRZSA-N 303.753 1.709 30 40 DDEB C[C@@H]1CCC[C@H]2O[C@H]2C(=O)c2c(O)cc(O)cc2CC(=O)O1 100061683 BVDHPBILFRQGEC-JVAXNHSRSA-N 306.314 1.706 30 40 DDEB biogenic,in-vitro COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3F)[C@@]12C#N 19875100 OUIFFTFHCOJGQE-IACUBPJLSA-N 300.293 1.260 30 40 DDEB Cc1ccc([C@@H]2[C@@H](C#N)C(=O)NC(=O)[C@H]2[n+]2ccccc2)cc1 101229634 BRCBDFVVQDFCLW-OAGGEKHMSA-O 306.345 1.404 30 40 DDEB CN(C)/C=C1\CN(C(=O)OC(C)(C)C)C/C(=C\N(C)C)C1=O 101736527 YONUVQXSSMOBLX-QHKWOANTSA-N 309.410 1.697 30 40 DDEB COc1ccc(Cl)cc1NC(=O)C[N+]12CCN(CC1)CC2 13129756 KBFLBXFWTYGNCB-UHFFFAOYSA-O 310.805 1.433 30 40 DDEB Cc1c([C@@H](C)NC[C@H](O)COc2ccc(C#N)cc2)cnn1C 65554442 PJLGDLDCPMMEPL-DOMZBBRYSA-N 314.389 1.691 30 40 DDEB N#Cc1ccsc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O 9641540 HGJSRZFITUKIPN-UHFFFAOYSA-N 318.358 1.423 30 40 DDEB COc1cccc([C@@H]2C[C@@H](O)CN2C(=O)c2ccc(C#N)cn2)c1 558634397 ACKLZTMPCOWEGD-PBHICJAKSA-N 323.352 1.910 30 40 DDEB CC[C@@H](C)NC(=O)[C@H](C)NC(=O)NCc1ccc(C#N)cc1F 78555861 HCQIPDFPBKIMKD-MNOVXSKESA-N 320.368 1.800 30 40 DDEB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)ON1C(=O)CCC1=O 70670187 KNRQTSDFSULWJG-AWEZNQCLSA-N 318.329 1.048 30 40 DDEB biogenic N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2cccs2)C1 225799710 MOYXYWAUUXNANQ-SNVBAGLBSA-N 300.343 1.703 30 40 DDEB Cc1cc(C#N)cc(NCCCCN2C[C@@H](C)O[C@H](C)C2)n1 585707120 ZXJKSZBPDNBYDL-HUUCEWRRSA-N 302.422 2.563 30 40 DDEB NC(=O)C(=NNc1ccc(Cl)c(C(F)(F)F)c1)C(N)=O 4477574 PYDFMKNZAWOZJQ-UHFFFAOYSA-N 308.647 1.097 30 40 DDEB COc1ccc(Cl)cc1NCCC(=O)N1CCOC[C@H]1C#N 76042321 PCUYEFYJUFPXEU-GFCCVEGCSA-N 323.780 1.902 30 40 DDEB C=CCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O 3600520 JZQPTIDSVHEILO-HNNXBMFYSA-N 321.764 1.409 30 40 DDEB N#Cc1cc2c(nc1SCC(=O)NCC(=O)O)CCCC2 8382661 SEVLJHBMIOCXHG-UHFFFAOYSA-N 305.359 1.125 30 40 DDEB COC(=O)CN(CC#N)C(=O)c1cccc(C(F)(F)F)c1 96414474 PCSLNUIVMJKLIQ-UHFFFAOYSA-N 300.236 1.844 30 40 DDEB Cc1cc(N2CCO[C@H](C)C2)nc(N2CCO[C@H](C)C2)c1C#N 96429106 RFBQSOAHCBWCNW-ZIAGYGMSSA-N 316.405 1.712 30 40 DDEB Cn1cc([C@H]2[C@H]3C(=O)CC(C)(C)C[C@@H]3O[C@@H](N)[C@H]2C#N)cn1 408717908 DOJAHBXGARYNGY-XKNKYKOPSA-N 302.378 1.332 30 40 DDEB CCN(C[C@H]1CCOC1)S(=O)(=O)c1ccc(C#N)cc1C 77387778 JBXOYPHYBQQXNR-CQSZACIVSA-N 308.403 1.914 30 40 DDEB N#CC1(NC(=O)CSc2nnnn2C2CCCC2)CCCC1 8388630 SMHOTABRBAUOLY-UHFFFAOYSA-N 320.422 1.833 30 40 DDEB CCN(CC)c1cc(C)c(C#N)c(NCCN2CCOCC2)n1 71280409 IVTXPTBFFAQJIK-UHFFFAOYSA-N 317.437 1.852 30 40 DDEB CC(C)N/C(=N\C[C@@H]1CCCCO1)NCc1nc(C2CC2)no1 195564387 DPIDLJVZYFKLRV-ZDUSSCGKSA-N 321.425 1.960 30 40 DDEB CN(C)C(=O)CC1CCN(/C(O)=N/CC[C@@H]2CCOC2)CC1 329654338 LTTJYIQYZFKDQL-CQSZACIVSA-N 311.426 1.517 30 40 DDEB CCOC(=O)C1=C(C)N/C(=C/c2ccc3c(c2)OCO3)C1=O 112439 BYGURZZFHWVLGS-IZZDOVSWSA-N 301.298 1.766 30 40 DDEB C=CCN1C(=O)/C(=C/N[C@@H]2CCC[C@@H](C)[C@H]2C)C(=O)NC1=S 20463404 RHJBEELGMSBUPV-WKNNPZMSSA-N 321.446 1.714 30 40 DDEB O=C1CCCC2=C1[C@@H](c1ccc(C(=O)O)cc1)n1ncnc1N2 18195696 HOIXIQWANOTLLD-CQSZACIVSA-N 310.313 1.998 30 40 DDEB C#CCCCC/N=C1\NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN12 97014409 ZJZNTTWMTNMBLS-CQSZACIVSA-N 320.437 1.670 30 40 DDEB C[C@@H]1CCC[C@H](NC(=O)NCCCc2n[nH]c(N)c2C#N)[C@@H]1C 48253435 HDXJAWVMJIAWTR-WZRBSPASSA-N 318.425 1.920 30 40 DDEB C[C@@H](N)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 70173622 QUKGIGREXDAKEE-IUODEOHRSA-N 307.419 1.447 30 40 DDEB Cn1nc(C(=O)N[C@@H](C#N)c2ccc(Cl)cc2)ccc1=O 95389595 XOMPPBDXVFXBSN-LBPRGKRZSA-N 302.721 1.428 30 40 DDEB CCOC(=O)c1cc(-c2ccc(OC)cc2)nn(CC#N)c1=O 225964570 FFHCZXNVXGIXDK-UHFFFAOYSA-N 313.313 1.619 30 40 DDEB CCCNC(=O)CN1CCC(Nc2cc(C#N)ccn2)CC1 283518764 KCMXGMOYVNYIGO-UHFFFAOYSA-N 301.394 1.356 30 40 DDEB C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C[C@@](C)(O)[C@H]1CC[C@@H](C)[C@H]12 5742611 OJKCRFRTPJLEBQ-ASJVLKKASA-N 308.374 1.833 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(O)c(O)c1 169332489 KSLXZVZLLJCENW-IDQHOZNCSA-N 312.325 1.629 30 40 DDEB CCOc1cc(N(CC)CC)ccc1/C=N/n1nnnc1N 5311738 AASCIYAKVYJMCT-MHWRWJLKSA-N 303.370 1.382 30 40 DDEB CC(C)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 21839087 RJRUKWTYYQWHKF-UHFFFAOYSA-N 310.375 1.691 30 40 DDEB C#CCCCOC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 52745918 GWYQNZXXFUNVKP-UHFFFAOYSA-N 300.274 1.746 30 40 DDEB N#Cc1ccc(NC(=O)N2CCC[C@@H](N3CCNC3=O)C2)cc1 58030730 BTBAHVROHOXGSX-CQSZACIVSA-N 313.361 1.580 30 40 DDEB COCCNC(=O)CN(C)Cc1cn2ccccc2c1C#N 58151601 SQHUAAOSFZMTSV-UHFFFAOYSA-N 300.362 1.005 30 40 DDEB N#Cc1ccsc1NC(=O)CCN1CCC(C(N)=O)CC1 12791430 LBQGEWRTFFRAKS-UHFFFAOYSA-N 306.391 1.146 30 40 DDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(C(=O)O)CC1 13167463 XQPHVPCZZYKYMI-NSHDSACASA-N 302.330 1.649 30 40 DDEB C=CCO[C@@H](C)C(=O)N1CCN(c2cccc(F)c2C#N)CC1 65592152 QUIVPYKOEOMUCY-ZDUSSCGKSA-N 317.364 1.937 30 40 DDEB CCn1cc(C#N)c(=O)n(CCO[C@@H]2CCCC[C@@H]2C)c1=O 71793098 GLEWNIFEWOMRHL-GXTWGEPZSA-N 305.378 1.497 30 40 DDEB CC/N=C(/NC[C@@H]1CN(Cc2ccccc2)CCO1)N(C)C 95959595 MJGOGJQPHJKFFQ-MRXNPFEDSA-N 304.438 1.415 30 40 DDEB C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)cccc1C2=O 4983929 XUWPJKDMEZSVTP-XMBDNQPKSA-N 300.266 1.171 30 40 DDEB biogenic,in-vitro C=CCO[C@H]1CCN(Cc2cnn(C)c2)[C@H]1Cc1cnn(C)c1 96200670 KWNGWPJWYFTDQS-IRXDYDNUSA-N 315.421 1.542 30 40 DDEB CCN1CCN(c2nn(-c3ccc(Cl)cc3)nc2C#N)CC1 256048848 WQEMGTLZLDCJJZ-UHFFFAOYSA-N 316.796 1.934 30 40 DDEB C=CCNC(=O)[C@H]1C=CCN1S(=O)(=O)c1ccc(F)cc1 12115053 PVQWMRJEGCRRKX-CYBMUJFWSA-N 310.350 1.057 30 40 DDEB C=CCc1cc(C(=O)NCCCN2CCOCC2)ccc1OC 14401134 CJQKUMQXTHHKJY-UHFFFAOYSA-N 318.417 1.876 30 40 DDEB C=C1CCC(NS(=O)(=O)c2ccc(OC)c(C(N)=O)c2)CC1 618257228 SFZJJPUQMRNJON-UHFFFAOYSA-N 324.402 1.571 30 40 DDEB CC(C)CNC(=O)[C@@H](C#N)C(=O)c1cccc(-n2ccnn2)c1 101796016 YCIGWSQBETYXCO-AWEZNQCLSA-N 311.345 1.362 30 40 DDEB C=CCOc1ccccc1C(=O)NCCCN1CCOCC1 47699188 LAAISNONLJGVML-UHFFFAOYSA-N 304.390 1.704 30 40 DDEB C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1ccc(F)c(C#N)c1 72282348 SVVZUBHQAQDICI-WCQYABFASA-N 323.393 1.555 30 40 DDEB C[C@@H]1CN(Cc2ccccc2C#N)CCN1Cc1nccn1C 69598876 SMIHVYWQLSDUNU-OAHLLOKOSA-N 309.417 1.998 30 40 DDEB Cc1cccc(S(=O)(=O)NCC(C)(C)C[C@H](C)O)c1C#N 96502226 AVVKAWGPZPKIRF-LBPRGKRZSA-N 310.419 1.942 30 40 DDEB CCN(CCC#N)S(=O)(=O)c1ccc(C)c(NC(C)=O)c1 78822709 PGTHHQGPRJXSHG-UHFFFAOYSA-N 309.391 1.878 30 40 DDEB CCOC[C@H]1CN(C(=O)NCc2ccc(C#N)c(F)c2)CCO1 527996110 OHFFEIYHFWNWTL-CQSZACIVSA-N 321.352 1.644 30 40 DDEB Cc1cc(F)cc(S(=O)(=O)NCCn2cc(C#N)cn2)c1 96446627 ZGGPVMMUTUCCJE-UHFFFAOYSA-N 308.338 1.181 30 40 DDEB C[C@@H]1CN(CCOc2ccc(C#N)cc2)C[C@@H]1N1CCOCC1 177273589 NEKRUBZXDMHRFW-QAPCUYQASA-N 315.417 1.590 30 40 DDEB O=C(NCc1ccccc1)c1nnn(/N=C/c2ccccc2)c1O 6061272 IUEUAGSAKLYEOS-XDHOZWIPSA-N 321.340 1.796 30 40 DDEB C=CCNC(=O)CN1CCCc2ccc(S(C)(=O)=O)cc21 65534704 ISWBNGDIMXKRGN-UHFFFAOYSA-N 308.403 1.145 30 40 DDEB COC(=O)CCCNC(=O)COc1ccc(C#N)cc1Cl 7857845 NJFBNHGXVGKWGJ-UHFFFAOYSA-N 310.737 1.660 30 40 DDEB C#CCN1CCN(C(=O)c2ccnc(O[C@H](C)CC)c2)CC1 96495069 KPORTXVZHXRPBG-CQSZACIVSA-N 301.390 1.650 30 40 DDEB C#CCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1OC 409351413 UHGHEGPPYONOFI-OVCLIPMQSA-N 320.395 1.901 30 40 DDEB CCOC(=O)[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1 218343853 KKMRIGFACIQRHE-SGMGOOAPSA-N 311.334 1.409 30 40 DDEB COC(=O)[C@H](CNc1nccnc1C#N)Cc1ccc(O)cc1 69773949 HMNIHSIQCCKCSR-LBPRGKRZSA-N 312.329 1.498 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(O)cc1O 169617486 OTACDJQEZJJVOX-RGQDODGJSA-N 312.325 1.629 30 40 DDEB N#CCc1ccc(NC(=O)CNc2ccccc2C(N)=O)cc1 10847624 QCNSPWMQPNLNAR-UHFFFAOYSA-N 308.341 1.902 30 40 DDEB C[C@H]1Cc2c(nc(Cl)c(C#N)c2C#N)C([N+](=O)[O-])([N+](=O)[O-])C1 19332921 WTAVRBKZKGUDNC-LURJTMIESA-N 321.680 1.767 30 40 DDEB C#CCNC(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1 40476594 JQKKHPMERQAGAO-UHFFFAOYSA-N 300.745 1.913 30 40 DDEB C=CCn1nnc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)n1 10010762 VSMMETMVVYOUHJ-UHFFFAOYSA-N 304.266 1.028 30 40 DDEB COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)[C@H](C)OC 48761509 LUIBKTCQKRULHT-QMMMGPOBSA-N 301.320 1.153 30 40 DDEB COCCN1C(=O)CC[C@H](C(=O)O)[C@@H]1c1ccc(C#N)cc1 69567549 TVCBKGQESUOXMJ-ZFWWWQNUSA-N 302.330 1.569 30 40 DDEB N#Cc1ccc(NC(=O)Cn2cnc3ccccc3c2=O)nc1 72271964 CKWKJYJKWHZGOO-UHFFFAOYSA-N 305.297 1.302 30 40 DDEB C=CCN1C(=O)N/C(=C/c2c(OC)cc(OC)cc2OC)C1=O 409124121 GWAAYBWEMWDHTO-FMIVXFBMSA-N 318.329 1.791 30 40 DDEB CS(=O)(=O)/N=C(\O)[C@H]1CC(=O)N(C2CCCCCC2)C1 78611888 FCOIIZZJIXRHAL-JTQLQIEISA-N 302.396 1.474 30 40 DDEB C=CCOCc1ncn2c1CN(C(=O)[C@@H]1CCOC1)CCC2 96259954 BCZZZTWSRRDUQS-CYBMUJFWSA-N 305.378 1.355 30 40 DDEB C=CCO[C@@H]1CCN(CC(=O)N(C)C)[C@H]1Cc1cccnc1 96069841 LMKVWHLDDRSUDE-JKSUJKDBSA-N 303.406 1.358 30 40 DDEB COC(=O)[C@H](C#N)[C@@](C#N)(C(=O)OC)[C@H]1CCCCCC1=O 247869254 YXDVCPLEVGUDPU-PGUXBMHVSA-N 306.318 1.132 30 40 DDEB CCON=C(/C=C\[C@@H](C)[N+](=O)[O-])CNC(=O)c1cccnc1 299888254 BSMGQVOYPQZEOC-CYJJXJONSA-N 306.322 1.425 30 40 DDEB C[C@H]1CCCN(CCNc2ccc(S(N)(=O)=O)cc2C#N)C1 95407768 LIJXSPZORBUHHL-LBPRGKRZSA-N 322.434 1.349 30 40 DDEB COC(=O)c1cccc(-c2ccc(/C=N/NC(N)=S)o2)c1 6228921 MTKCWQKVXWROMX-LZYBPNLTSA-N 303.343 1.900 30 40 DDEB Cc1cnc(N(C)[C@H]2CCCN(c3nccc(C#N)n3)C2)nc1 1888856569 WWNLWYQQRFSFBE-AWEZNQCLSA-N 309.377 1.552 30 40 DDEB CO/N=C/NC(=O)CNc1ncc(C(F)(F)F)cc1Cl 20218717 MFSHQHMDXZVCSN-UHFFFAOYSA-N 310.663 1.872 30 40 DDEB CCc1noc([C@H](C)N2CCN(C[C@@H](C#N)CCC#N)CC2)n1 69897585 FCMJNGRCRYBNJU-UONOGXRCSA-N 316.409 1.754 30 40 DDEB CN1CCN([C@H](/C(O)=N/c2ncn[nH]2)c2ccccc2)CC1 69595739 WJQCDGFKHKUEQZ-ZDUSSCGKSA-N 300.366 1.381 30 40 DDEB C/C(=N\CCO)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O 18276073 PCJJBDNHKANUQC-CXUHLZMHSA-N 316.386 1.885 30 40 DDEB C[C@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1cccc(C#N)c1 72300551 NNMKPNOIKJIZSD-WFASDCNBSA-N 307.419 1.318 30 40 DDEB COc1ccc(CN[C@@H]2CCN(C(C)=O)C[C@H]2C)cc1C#N 89937460 JLLBIDQMRXAIGU-MLGOLLRUSA-N 301.390 1.913 30 40 DDEB N#CCCN(CCC#N)C(=O)CN1CCC[C@H](c2ccn[nH]2)C1 65588992 VJQJHDWSPVIGHN-AWEZNQCLSA-N 314.393 1.245 30 40 DDEB CCOC(=O)C/C(=N\Nc1ccccc1[N+](=O)[O-])C(=O)OCC 16682258 HSZIZVUFFCXJCI-LFIBNONCSA-N 323.305 1.879 30 40 DDEB CCOC(CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1)OCC 169983691 ZYQZMJPUJNOXLE-UHFFFAOYSA-N 324.230 1.972 30 40 DDEB C#CCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 10028973 PPHPWJNYUHMINB-UHFFFAOYSA-N 317.348 1.808 30 40 DDEB C=CCn1nc2c(=O)n(-c3ccc(C)c(Cl)c3)ccn2c1=O 2298071691 QADPYWWRGSKZDX-UHFFFAOYSA-N 316.748 1.795 30 40 DDEB C=CCc1ccc(OCC(=O)NCc2nncn2C)c(OC)c1 40504726 ARHWICNLLYHXRV-UHFFFAOYSA-N 316.361 1.247 30 40 DDEB C[C@H]1CN/C(=C/C(=O)c2ccc(Br)cc2)C(=O)N1 386566 YTHXNNJEVHNHEK-KIFNTFBYSA-N 309.163 1.624 30 40 DDEB C#CCOc1ccc([C@H]2CC(=O)Nc3ncnn32)cc1Cl 6360335 FYMYUESCHARHPO-LLVKDONJSA-N 302.721 1.875 30 40 DDEB N#Cc1cnn(-c2ccc(NC(=O)c3ccccn3)cc2)c1N 41831004 YZRDEHLQGGCWMO-UHFFFAOYSA-N 304.313 1.973 30 40 DDEB C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C#N)c1 72282408 VIQXKXXWVOMLFV-GXTWGEPZSA-N 305.403 1.415 30 40 DDEB C/C(C[C@H]1C[C@H](COCCC(C)C)OC1=O)=N\NC(N)=S 8755195 DHJWXOMBAMDTBA-AWOYWQDDSA-N 315.439 1.580 30 40 DDEB CCOCCCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21 5152776 QQLJBIZHUPHUAB-UHFFFAOYSA-N 324.340 1.308 30 40 DDEB CC[C@](C)(NC(=O)COc1ccc(C#N)cc1OC)C(=O)OC 65585996 GRDRVJBQCXUGIE-INIZCTEOSA-N 320.345 1.404 30 40 DDEB C=C(Cl)Cn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O 65603885 DGUYKSCGVLJUKY-UHFFFAOYSA-N 319.670 1.867 30 40 DDEB C/C(=N\N=C1\N[C@H]2CS(=O)(=O)C[C@H]2S1)c1ccccc1 4898399 UFAUHRGKGMEZTM-FIZWVAMCSA-N 309.416 1.269 30 40 DDEB N#Cc1ccc(OCCN2CCN(c3ncccn3)CC2)cc1 16483404 OJEJWIMLUDUFRK-UHFFFAOYSA-N 309.373 1.549 30 40 DDEB CCS(=O)(=O)C[C@@H](C)NC(=O)/C=C/c1cccc(C#N)c1 79094580 OWYLFCUVUUKXAC-ABZNLYFFSA-N 306.387 1.511 30 40 DDEB Cn1cc(N2C[C@@H](C(=O)Nc3cccc(C#N)c3)CC2=O)cn1 96192243 USSQOKGDFJXNAI-LBPRGKRZSA-N 309.329 1.283 30 40 DDEB CNC(=O)[C@H]1CC(=O)N/C(=N\N=C(/C)c2ccc(F)cc2)S1 16136757 BPBDECLSJLFPER-SUDUWZNWSA-N 322.365 1.273 30 40 DDEB C[C@@H]1COc2c(CC#N)c(F)cc3c(=O)c(C(=O)O)cn1c23 26893143 QUJCKRUSTOSCPX-SSDOTTSWSA-N 302.261 1.858 30 40 DDEB Cn1cc(/N=C/c2ccccc2O)c(C(=O)N2CCOCC2)n1 100671686 LAOYSLOOQUPITM-LICLKQGHSA-N 314.345 1.349 30 40 DDEB CCOC(=O)C(C)(C)N(C)CC(=O)N(C)C1(C#N)CCCCC1 69848965 GHGHLJGIPKDMOY-UHFFFAOYSA-N 323.437 1.945 30 40 DDEB C/C(=N\NC(=S)NC1CC1)c1ccc(S(C)(=O)=O)cc1 23087501 FRMDEORMOANLDL-OQLLNIDSSA-N 311.432 1.441 30 40 DDEB N#Cc1cn(CCc2ccc(-n3cccn3)cc2)c(=O)nc1O 48229427 YBGKFIGAVLKILW-UHFFFAOYSA-N 307.313 1.249 30 40 DDEB Cc1ccc(-c2n[nH]c(/N=C(\O)c3ccc(=O)n(C)n3)n2)s1 58267503 RJIYGHRDMBIQRW-UHFFFAOYSA-N 316.346 1.572 30 40 DDEB Cc1ccccc1-c1noc(=O)n1CC(=O)N(C)CCC#N 58377584 CTKJGVAYPQCXSU-UHFFFAOYSA-N 300.318 1.184 30 40 DDEB N#Cc1cc(F)ccc1S(=O)(=O)NCC(=O)c1cccs1 97147277 MVLYATQSKYJLAC-UHFFFAOYSA-N 324.358 1.920 30 40 DDEB Cc1c(CNC[C@@H]2CCO[C@@H]2c2cnn(C)c2)cc(C#N)n1C 89536576 ADZULIUONHHZSX-GUYCJALGSA-N 313.405 1.806 30 40 DDEB Cc1nc(C(=O)N2CCCN(c3ncccn3)CC2)ccc1C#N 79000141 NGDYJJSYTBLEDF-UHFFFAOYSA-N 322.372 1.404 30 40 DDEB N#Cc1cccnc1N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 95433681 JTKZFOJVJPXMOY-LBPRGKRZSA-N 310.317 1.947 30 40 DDEB CNc1cc(N2CCC[C@@H]2CNc2cc(C#N)ccn2)ncn1 283707767 DLCBGLLPOMXZRC-CYBMUJFWSA-N 309.377 1.866 30 40 DDEB C=CCN(C(=O)c1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 58341536 MPPDWZBZWHNMCH-AWEZNQCLSA-N 304.371 1.374 30 40 DDEB CCN/C(=N/CCCN1CCOCC1)NCCc1cccs1 78751907 NUNYVTVGTMFRKI-UHFFFAOYSA-N 324.494 1.568 30 40 DDEB O=C1Nc2ccccc2/C1=N\n1c(S)nnc1C(F)(F)F 4293345 SGVHLHQZOOXFJO-UHFFFAOYSA-N 313.264 1.790 30 40 DDEB C[C@H]1C[C@@](O)(C#C[C@@]2(O)C[C@@H](C)N(C)C[C@@H]2C)[C@@H](C)CN1C 15319763 ZBZQUXUOLGJMQY-ZCVDQKGDSA-N 308.466 1.172 30 40 DDEB Cc1ccn(CCCn2ccc(C)c(C#N)c2=O)c(=O)c1C#N 97094709 UBKHCAMHIPFSMX-UHFFFAOYSA-N 308.341 1.461 30 40 DDEB C=CCNC(=O)NC(=O)CN(C)Cc1ccccc1[N+](=O)[O-] 26346839 QIGUFGUDWZSHPG-UHFFFAOYSA-N 306.322 1.038 30 40 DDEB C[C@H]1[C@@H]2C[C@H]([C@H](S(=O)(=O)N3CCOCC3)/C2=N/O)C1(C)C 100314912 JTMDMGQYQGJKGV-AZDWHIGDSA-N 316.423 1.159 30 40 DDEB C#Cc1cccc(NC(=O)CNC(=O)CC[C@H]2CCCO2)c1 57993935 KKLANMKLBTYLIA-OAHLLOKOSA-N 300.358 1.682 30 40 DDEB CN(C)C(=O)[C@H]1CCCN1CC(=O)Nc1ccccc1C#N 27565621 WMUWUARACJIMRX-CQSZACIVSA-N 300.362 1.049 30 40 DDEB COC(=O)[C@@H]1C[C@H](C(=O)OC)CCN1Cc1ccc(C#N)cc1 95468482 JYUIQWIJIHGQDG-CABCVRRESA-N 316.357 1.485 30 40 DDEB CCOc1ccccc1N/N=C1/C(=O)N(C(N)=S)N=C1C 18276399 JYBOEBUKHACPRA-LFIBNONCSA-N 305.363 1.315 30 40 DDEB CCOCCCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 6651004 PXFGNIVQGRKJIZ-UHFFFAOYSA-N 300.362 1.502 30 40 DDEB C#CC[N+](C)(C)CC#Cc1ccc(C#CC[N+](C)(C)CC#C)cc1 4765477 OKIMNLOQXNGQFJ-UHFFFAOYSA-N 318.464 1.809 30 40 DDEB N#Cc1ccc(NC(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)cc1 71846750 AAVMQCOHSVEYRY-HUUCEWRRSA-N 300.362 1.543 30 40 DDEB CNc1cc(N2CCC[C@@H]2CNc2ncccc2C#N)ncn1 71859435 LHIGGZIVEQCMAC-CYBMUJFWSA-N 309.377 1.866 30 40 DDEB N#CCc1nccn1C[C@H](O)COc1cccc([N+](=O)[O-])c1 95438678 ONGNIDXFZYTDRZ-LBPRGKRZSA-N 302.290 1.297 30 40 DDEB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(C#N)C(=O)O)cc1 252514712 CXLBQDBPTAMHHR-VNHYZAJKSA-N 307.371 1.744 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)NCc2cccnc2)C1=O 5817496 NNLJEOXZSOYULM-OUKQBFOZSA-N 314.345 1.100 30 40 DDEB CCC(=O)c1cccc(S(=O)(=O)Nc2[nH]ncc2C#N)c1 160951976 LQORXSMPJZBGCY-UHFFFAOYSA-N 304.331 1.675 30 40 DDEB C[C@@H](C(=O)O)[C@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O 4537276 ZPVDVGHNEAXSRS-FJVJYFCLSA-N 317.370 1.994 30 40 DDEB CC#CCn1ccn(-c2ccc(Br)cc2)c(=O)c1=O 2086945985 JLMAJQCODYXNEI-UHFFFAOYSA-N 319.158 1.785 30 40 DDEB C=Cc1ccc(S(=O)(=O)O[C@H]2C=CS(=O)(=O)C2)cc1 16789899 GWHPTSARGVCFIC-NSHDSACASA-N 300.357 1.346 30 40 DDEB Cc1cc(C(N)=O)ccc1NC(=O)COc1ccccc1C#N 40088491 XZPMDQQRLJBUEJ-UHFFFAOYSA-N 309.325 1.983 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1C[C@H](C)O[C@@H](C)C1 40494370 CCWIWVPPVSPXTC-STQMWFEESA-N 318.421 1.982 30 40 DDEB COC(=O)C1(NS(=O)(=O)c2cccc(C#N)c2)CCCCC1 24483713 IIOATZJKBQTOFB-UHFFFAOYSA-N 322.386 1.712 30 40 DDEB CCN1C(=O)C(=NNc2ccc(C)cc2)C(=O)N(CC)C1=O 103462145 FGEDQFNWRPRSEL-UHFFFAOYSA-N 302.334 1.594 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N[C@H](C)[C@H](C)n1cccn1 106790180 MLEGWSFLHKYARA-HOSILWTGSA-N 305.426 1.865 30 40 DDEB N#Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1Cl 48278068 DVNITBAPQKHCKK-UHFFFAOYSA-N 324.793 1.777 30 40 DDEB C/C(C[C@@H]1C[C@@H](COCCC(C)C)OC1=O)=N\NC(N)=S 8755200 DHJWXOMBAMDTBA-GIBJHAEVSA-N 315.439 1.580 30 40 DDEB C=CCNC(=O)NC(=O)CSc1nncn1-c1ccccc1 3546340 RVUUDGNFZYKOMW-UHFFFAOYSA-N 317.374 1.371 30 40 DDEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 6430360 GYJMCDMWVCLDPA-NSHDSACASA-N 302.330 1.113 30 40 DDEB COc1ccc(OC)c([C@@H](C)NC(=O)Cn2cnc(C#N)n2)c1 14144174 FGQAGAXJNWMYLP-SNVBAGLBSA-N 315.333 1.044 30 40 DDEB COc1ccc(C(=O)O[C@@H](C)C#N)cc1S(=O)(=O)NC1CC1 6537226 UHOWGLRSMPUKCH-VIFPVBQESA-N 324.358 1.205 30 40 DDEB C=CCn1c(C)nnc1SCC(=O)Nc1c(C)nn(C)c1C 6842778 UKVFBENOOHVDSF-UHFFFAOYSA-N 320.422 1.854 30 40 DDEB N#Cc1ccccc1OCC(=O)OCC(=O)NC1CCCCC1 6996938 CZZALIXQWYYBCV-UHFFFAOYSA-N 316.357 1.929 30 40 DDEB C[C@](CO)(NCC(=O)NC1(C#N)CCCC1)C1CCCCC1 77656696 HAXDFVYNUWYPTJ-MRXNPFEDSA-N 307.438 1.860 30 40 DDEB C=CCNc1ncc(C(=O)NCCC(=O)N[C@@H](C)CC)s1 79110292 JDLRYBQODPNQBA-JTQLQIEISA-N 310.423 1.776 30 40 DDEB N#CCC(=O)NC[C@@H](O)COc1ccccc1Br 184836554 CPETZOGQKLKITE-SECBINFHSA-N 313.151 1.219 30 40 DDEB CC(C)c1nnc2n1C[C@H](NC(=O)C1(C#N)CCCC1)CC2 97198595 GPMJWOZBSYUQSI-GFCCVEGCSA-N 301.394 1.916 30 40 DDEB N#Cc1ccc(S(=O)(=O)NCc2ccco2)c([N+](=O)[O-])c1 96421218 TZYZOYBYUYGTFG-UHFFFAOYSA-N 307.287 1.538 30 40 DDEB O=C(O)[C@H](Cc1c[nH]cn1)/N=C/c1cccc([N+](=O)[O-])c1O 19118063 KXJXGVOFINYICF-XSFFOXFNSA-N 304.262 1.138 30 40 DDEB CCN1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 101315000 CCHHKFAHLNWTBD-WWRYOJEZSA-N 304.437 1.149 30 40 DDEB C#CCN(CC#CC)C(=O)Cn1cccc(C(F)(F)F)c1=O 72297000 QKJYSEUEHSRMFT-UHFFFAOYSA-N 310.275 1.352 30 40 DDEB C=CCNC(=O)COC(=O)Cc1ccc(Br)cc1 3317742 QGBUFFDEAAIUJC-UHFFFAOYSA-N 312.163 1.837 30 40 DDEB CCOc1cc(/C=N/O)c(Br)cc1OCC(N)=O 13914082 BFCRWBQQUXKIDQ-LHHJGKSTSA-N 317.139 1.520 30 40 DDEB COc1cc(/C=C/C(=O)O[C@H]2CCOC2=O)ccc1OCC#N 8040301 QTQJGNCTAWIHAP-LQPUYASZSA-N 317.297 1.469 30 40 DDEB C=CCn1c(N)c(C(=O)CCN2CCOCC2)sc1=S 26841767 HWXYXNJVKBANSP-UHFFFAOYSA-N 313.448 1.952 30 40 DDEB CCn1cc(CN(C)C(=O)C(=O)Nc2ccccc2C#N)cn1 96413514 PBOMJSQZWNZWOA-UHFFFAOYSA-N 311.345 1.372 30 40 DDEB CNC(=O)c1c(C)cccc1NCC(=O)NC1(C#N)CCCC1 69568133 LEWHCBRSOOTCGG-UHFFFAOYSA-N 314.389 1.719 30 40 DDEB Cn1cc(CN2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@H]32)cn1 1889078555 YHMNPWOSQKMPDR-JKSUJKDBSA-N 308.389 1.397 30 40 DDEB Cc1noc(C)c1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 30936294 NRVBUPVEQVATKT-UHFFFAOYSA-N 311.345 1.521 30 40 DDEB COc1cc(C(=O)N(CC#N)CC#N)c([N+](=O)[O-])cc1OC 263434 TULORIMMAWTVHY-UHFFFAOYSA-N 304.262 1.101 30 40 DDEB Cc1nn(CCS(=O)(=O)c2ccccc2)c(=O)c(C#N)c1C 29889620 WJSZNDYEXQPKPG-UHFFFAOYSA-N 317.370 1.206 30 40 DDEB C=CCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O 3461173 KYUOIDLOORUTIR-INIZCTEOSA-N 301.346 1.064 30 40 DDEB COC(=O)c1ccc(-c2ccc(/C=N\NC(N)=S)o2)cc1 100279107 OWPCBAJBQBPZGS-PXNMLYILSA-N 303.343 1.900 30 40 DDEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1ccsc1)N2 105627842 FSVUJUQSOFXYSJ-JXMROGBWSA-N 317.370 1.668 30 40 DDEB CCOC(=O)N[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 48339913 UCQMUDDQNYYSOR-AWEZNQCLSA-N 301.346 1.909 30 40 DDEB C=CCn1c(SCC(N)=O)nc2c(oc3ccccc32)c1=O 12959364 MQNJGMRTPGHALL-UHFFFAOYSA-N 315.354 1.906 30 40 DDEB CCC(O)(CC)CNC(=O)C(=O)Nc1ccc(F)c(C#N)c1 69777147 RSBHMBAFBSUACT-UHFFFAOYSA-N 307.325 1.303 30 40 DDEB CS[C@H]1C(C(=O)c2ccccn2)=C(CC(=O)O)C(=O)N1C 62716234 JPUCYPZSQWFTKK-AWEZNQCLSA-N 306.343 1.197 30 40 DDEB COCCNC(=O)NCC1CCN(c2ncccc2C#N)CC1 70929469 ZEYYPCJGXXSQAC-UHFFFAOYSA-N 317.393 1.115 30 40 DDEB C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1 12601827 QITLJKUHRROQQY-HRCADAONSA-N 317.433 1.838 30 40 DDEB biogenic,in-vitro COc1ccccc1NC(=O)/C(=C/N1CCNC1=S)C(C)=O 16958469 ZPGOLJGZNKRHLX-PKNBQFBNSA-N 319.386 1.297 30 40 DDEB CCCCn1c(=O)c2c(c3ccccc31)OC(=O)/C(=N\O)C2=O 6398170 MKCKVJNQZRDTEJ-ATVHPVEESA-N 314.297 1.734 30 40 DDEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)Cc3nc(C)no3)[C@H]2C1 1565553759 IPLNKAIZDMZZGL-IHRRRGAJSA-N 321.377 1.129 30 40 DDEB CCC(=O)N[C@H](CCSC)C(=O)NCC#Cc1ccccc1 54152265 VRLPLNBWPCJPDD-OAHLLOKOSA-N 318.442 1.802 30 40 DDEB CC(C)CN(C(=O)c1cccc(C#N)c1)[C@@H]1CCS(=O)(=O)C1 44867739 GIQOELBCQQZAMR-OAHLLOKOSA-N 320.414 1.844 30 40 DDEB C#CCN1CCCC[C@H]1C(=O)Nc1nc(CC(=O)OC)cs1 69558334 AOBUFRXLUJVGBY-LBPRGKRZSA-N 321.402 1.285 30 40 DDEB N#CCC[C@@H](C#N)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 15239321 MTIPNNONZVHPLW-SJCJKPOMSA-N 324.340 1.660 30 40 DDEB CCO/C=N/c1c(C(N)=O)nnn1Cc1cccc(Cl)c1 67341216 SJDFBISBNBOPRY-LZYBPNLTSA-N 307.741 1.775 30 40 DDEB Cc1ccc(S(=O)(=O)N[C@@H](C)C#N)cc1Br 95439283 JCRXJYUZXIXOBS-QMMMGPOBSA-N 303.181 1.948 30 40 DDEB CO[C@@]1(C)[C@@H](O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)[C@H]1O 35270652 BYGXUUOADNRIED-BBWFWOEESA-N 322.357 1.371 30 40 DDEB biogenic,in-vitro N#Cc1cc(N)c(Cc2ccccc2)n1CC(=O)N1CCOCC1 225859357 FMHCEMTYQQOAQE-UHFFFAOYSA-N 324.384 1.392 30 40 DDEB CC1(C)OB(c2cc(N3CCOCC3)ncc2Cl)OC1(C)C 265540560 FFISMDHTNMPWEZ-UHFFFAOYSA-N 324.617 1.871 30 40 DDEB O=C1CCCC2=C1[C@@H](c1cccnc1)c1c([nH]c(=O)[nH]c1=O)N2 18199404 GGFKZWNCZTXRLK-LLVKDONJSA-N 310.313 1.023 30 40 DDEB C[C@@H]1CO[C@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccccc4F)[C@@]23C#N)O1 19932134 LHUVWCBNHUXZJD-PQTNWJKNSA-N 312.304 1.403 30 40 DDEB N#Cc1ncccc1N1CCC(NS(=O)(=O)C2CC2)CC1 2086861164 OCZRUVPNEJYTLF-UHFFFAOYSA-N 306.391 1.004 30 40 DDEB N#Cc1nc(Cc2ccccc2)oc1NCCN1CCOCC1 20392447 RPBMIMMKQVSIBJ-UHFFFAOYSA-N 312.373 1.881 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCOC[C@H]1C 46256774 YJCCKEFFQARHQX-SNVBAGLBSA-N 303.362 1.043 30 40 DDEB N#Cc1ccccc1OCC(=O)NCCc1nnc2ccccn12 27586807 QPLLAVSBPNGMDU-UHFFFAOYSA-N 321.340 1.339 30 40 DDEB N#Cc1ccc(OC[C@H](O)Cn2cnc3ccccc3c2=O)cc1 11148582 YXTWLROLGRHSJG-CQSZACIVSA-N 321.336 1.708 30 40 DDEB C#CCN1CC(=O)[C@H](COC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)C1=O 22001428 PDLIOIZKOBGIGZ-GUTXKFCHSA-N 317.385 1.429 30 40 DDEB CC[C@@H]1CN(Cc2cc(C#N)ccc2F)CCN1C[C@@H](C)O 72279736 XZIUFPYWNSGKGJ-CZUORRHYSA-N 305.397 1.974 30 40 DDEB Cc1cnn(C[C@H](C)NCC(=O)NC2(C#N)CCCCC2)c1 69843561 GHBWFJTXGBERKR-AWEZNQCLSA-N 303.410 1.512 30 40 DDEB C[C@@](O)(CNC(=O)NC1CCN(CC#N)CC1)c1cccs1 95399898 YPBGEKVLIVVFST-OAHLLOKOSA-N 322.434 1.243 30 40 DDEB C[C@H](Cn1ccnc1)NC(=O)NCc1cc(C#N)ccc1F 76066452 YOYKGAVZIJYPJM-LLVKDONJSA-N 301.325 1.782 30 40 DDEB CC(C)(C)c1nn2cnnc2n(/N=C/c2ccccc2O)c1=O 1100610 LWLIQZSVCNGOCD-CAOOACKPSA-N 312.333 1.171 30 40 DDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(C)CC(=O)NC1CC1 40463335 YEXNYZSIYUHJAZ-LLVKDONJSA-N 301.346 1.063 30 40 DDEB N#CCCN(Cc1ccccc1)Cc1oc(CO)cc(=O)c1O 20366969 QYJWZIPIESISDR-UHFFFAOYSA-N 314.341 1.754 30 40 DDEB CCCCCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C 1712856 NVCGUSOCRLSEKK-UHFFFAOYSA-N 308.382 1.320 30 40 DDEB C[C@@H](O)CN1CCC(CNCCOc2cccc(C#N)c2)CC1 75602858 MGOCALBTEXNIQI-OAHLLOKOSA-N 317.433 1.619 30 40 DDEB CCN1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101314846 WAACFZLSKQBQFZ-HAPAKHMDSA-N 324.427 1.417 30 40 DDEB N#Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1 3245313 HUFGPLFJWNPCOM-UHFFFAOYSA-N 315.241 1.855 30 40 DDEB CC(=O)c1cccc(S(=O)(=O)/N=C(\O)CNC(=O)C2CC2)c1 48561016 XQQXNOQRBNAIHR-UHFFFAOYSA-N 324.358 1.061 30 40 DDEB CCOC(=O)N1C(=O)/C(=N\NC(N)=S)c2cc(C)ccc21 13638811 KIFXZJVVGVPUNP-GDNBJRDFSA-N 306.347 1.035 30 40 DDEB N#CCC[C@H](C#N)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 15239325 MTIPNNONZVHPLW-PXAZEXFGSA-N 324.340 1.660 30 40 DDEB N#Cc1ccc(NCC(=O)N(CC(=O)NC2CC2)C2CC2)cc1 69432375 WGPCDHQJEZKOJV-UHFFFAOYSA-N 312.373 1.240 30 40 DDEB CCS(=O)(=O)CCN/C(=N/C1CC1)N[C@H](C)c1ccccc1 95350503 HYXRMGJUKBXNPE-CYBMUJFWSA-N 323.462 1.880 30 40 DDEB C=CCNC(=S)NC[C@H](O)COc1ccc(Cl)cc1 36640190 POVBAEHWEWFZGN-NSHDSACASA-N 300.811 1.730 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(C#N)COC 218081272 FQMHMJBKSPLINW-ZNMIVQPWSA-N 309.387 1.752 30 40 DDEB C=CCNC(=O)CSc1nnc(-c2ccncc2)n1CC=C 5613112 KOXGRDXOSLCVKN-UHFFFAOYSA-N 315.402 1.920 30 40 DDEB C=CCNC(=O)[C@@H]1C=CCN1S(=O)(=O)c1ccc(F)cc1 12141862 PVQWMRJEGCRRKX-ZDUSSCGKSA-N 310.350 1.057 30 40 DDEB N#Cc1ccc(CN2CCC[C@H](NS(=O)(=O)C3CC3)C2)cc1 1889124952 FFYFARKBXPQLRQ-HNNXBMFYSA-N 319.430 1.604 30 40 DDEB N#Cc1cccc(CNC[C@H]([C@H]2CCOC2)N2CCOCC2)c1 30665530 VRMXLNCYXYJLAZ-ZWKOTPCHSA-N 315.417 1.385 30 40 DDEB CS(=O)(=O)OC[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1 2087110283 MCWPVBUCEFKCQR-NSHDSACASA-N 301.339 1.150 30 40 DDEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)CCN2C(=O)CCC2=O)s1 102763766 YGOPOXVJFQKENS-JTQLQIEISA-N 318.354 1.487 30 40 DDEB CC(=O)N1CCN([C@H](C)C(=O)Nc2ccccc2C#N)CC1 37200213 HJYGOPLRPKMCCP-GFCCVEGCSA-N 300.362 1.049 30 40 DDEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1C 101319064 XDYLEGTYJHUFFV-WWRYOJEZSA-N 304.437 1.149 30 40 DDEB N#CCCNC(=O)COC(=O)/C=C/c1cccc2cccnc12 12552765 MBIKGUPNWIODKB-BQYQJAHWSA-N 309.325 1.821 30 40 DDEB C#CCN(Cc1ccc(F)cc1)C(=O)c1nc2nccc(C)n2n1 58277816 LDYSULYSLKOSKS-UHFFFAOYSA-N 323.331 1.847 30 40 DDEB C=CCNC(=O)NC(=O)COc1ccc2c(c1)CCCC2=O 58304817 FYTAJSSKTOTLPE-UHFFFAOYSA-N 302.330 1.596 30 40 DDEB N#Cc1cccnc1N1CCN([C@H](C(N)=O)c2ccccc2)CC1 29081474 VPXJMNHKLSWYKS-INIZCTEOSA-N 321.384 1.302 30 40 DDEB CCN1CCc2c(C#N)c(NCCN)nc(N(CC)CC)c2C1 13764334 NJORHWQXPUYIEG-UHFFFAOYSA-N 316.453 1.548 30 40 DDEB Cn1c(Sc2ccc(F)c(F)c2)c(C#N)c(=O)n(C)c1=O 14183564 XGKBGITWRJBXNR-UHFFFAOYSA-N 309.297 1.385 30 40 DDEB CN(CC(=O)NC[C@H](O)c1ccsc1)c1ccc(C#N)cn1 79023034 CGQICMCUOIVEEC-ZDUSSCGKSA-N 316.386 1.301 30 40 DDEB Cc1cnc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cn1 6606055 CKOFTMACPIYYBM-SNVBAGLBSA-N 316.342 1.583 30 40 DDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nn2cnnc2s1 9125626 FGIHLXFRZXAGJL-QMMMGPOBSA-N 314.330 1.463 30 40 DDEB COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C#N)cc1 7157053 OFKONNAGVCHTOM-CQSZACIVSA-N 315.329 1.376 30 40 DDEB CCOc1cccnc1C(=O)N1CCN([C@H](C#N)C(C)C)CC1 96451231 WBBYMUUBESFCNK-CQSZACIVSA-N 316.405 1.786 30 40 DDEB CCCCN/C(O)=N/S(=O)(=O)c1ccccc1[N+](=O)[O-] 40116213 HKDBSWSTHGVUKU-UHFFFAOYSA-N 301.324 1.587 30 40 DDEB N#CC1(C(=O)N2C[C@H]3CCN(Cc4cccnc4)C(=O)[C@H]3C2)CC1 96082011 ZYCIPKIJDFXILP-CABCVRRESA-N 324.384 1.192 30 40 DDEB COCCN(CCC#N)S(=O)(=O)N1CC[C@H](C)C[C@@H]1C 252478729 ATVGZBLLKGPKNF-STQMWFEESA-N 303.428 1.214 30 40 DDEB N#Cc1ccc(CN2CCN(C(=O)NCC(F)F)CC2)cc1 73149223 JPWVYKAAZJPMLQ-UHFFFAOYSA-N 308.332 1.651 30 40 DDEB CSCC[C@H](NC=C1C(=O)c2ccccc2C1=O)C(=O)O 17862197 QZPVZVJGUGTTTE-LBPRGKRZSA-N 305.355 1.745 30 40 DDEB Cc1ccc(S(=O)(=O)/N=C(\N)NCCc2ccccc2)cc1 22625425 AULMRDCPMOKPEU-UHFFFAOYSA-N 317.414 1.831 30 40 DDEB C=CC(C)(C)c1[nH]c2ccccc2c1/C=c1\[nH]c(=O)c(=C)[nH]c1=O 14612873 GVVVEKSVCAGUTP-GDNBJRDFSA-N 321.380 1.247 30 40 DDEB biogenic,in-vitro C=CCc1cccc(CN2CCn3c(CO)nnc3C2)c1O 57822994 OHBVWPXMKJSAIB-UHFFFAOYSA-N 300.362 1.220 30 40 DDEB COc1ccc(CCNC(=O)Cn2cccc(C#N)c2=O)cc1 58159512 OIWCDAAZEPLSCU-UHFFFAOYSA-N 311.341 1.087 30 40 DDEB C=C(Br)CNC(=O)c1cccnc1OCCOC 58378510 HUQDDCQPOZICTI-UHFFFAOYSA-N 315.167 1.745 30 40 DDEB CCOCCN1CCN(CCOc2ccc(C#N)cc2)CC1 69627367 AGELGXRZDAUQCE-UHFFFAOYSA-N 303.406 1.591 30 40 DDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 5516649 VSWNJJOOHCPGKU-LFPJIICWSA-N 324.427 1.698 30 40 DDEB Cc1nn(CC(=O)N(C)Cc2ccsc2)c(=O)c(C#N)c1C 19355011 MYZLCEMGOAHLMG-UHFFFAOYSA-N 316.386 1.452 30 40 DDEB Cc1nn(Cc2nc3ccccc3n(C)c2=O)c(=O)c(C#N)c1C 97201419 LHBFLXDSWIVOPP-UHFFFAOYSA-N 321.340 1.027 30 40 DDEB CC(C)[C@H](C#N)NC(=O)[C@@H]1CN(Cc2ccccc2)CCO1 95400542 IUPDDMZBPOMUAC-HOTGVXAUSA-N 301.390 1.552 30 40 DDEB N#Cc1ccc(N2CCC(C(=O)Nc3c[nH]ccc3=O)CC2)nc1 40555046 VSIXJUNITQDDGJ-UHFFFAOYSA-N 323.356 1.497 30 40 DDEB N#Cc1c(F)cccc1N1CCC[C@H](C(=O)N2CCOCC2)C1 22138528 XWNIZSDOCYAEPX-ZDUSSCGKSA-N 317.364 1.773 30 40 DDEB N#C[C@H](C(=O)NCCc1ccccc1)C(=O)c1cc(C2CC2)[nH]n1 103504323 ULTNLOSLHXMFES-AWEZNQCLSA-N 322.368 1.968 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3F)[C@]12C#N 103021579 OUIFFTFHCOJGQE-XBFCOCLRSA-N 300.293 1.260 30 40 DDEB CNC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N 44970585 BDMNROYCEWWEFQ-UHFFFAOYSA-N 316.340 1.327 30 40 DDEB N#Cc1ccc(NC(=O)CON2C(=O)CCC2=O)cc1Cl 3346210 YIICOZZKUOWGKO-UHFFFAOYSA-N 307.693 1.231 30 40 DDEB CCNc1nnc(SCC(=O)/C=C/N2CCOCC2)s1 69705926 WFQPPPLWYMARIM-ONEGZZNKSA-N 314.436 1.477 30 40 DDEB CCN1CCCN(S(=O)(=O)c2ccc(F)c(C#N)c2)CC1 66579326 APQCZXFQNQVQEM-UHFFFAOYSA-N 311.382 1.414 30 40 DDEB N#CC1(NC(=O)Cn2cnc3sccc3c2=O)CCCC1 7495168 HTNCXNIXBFZJGX-UHFFFAOYSA-N 302.359 1.411 30 40 DDEB N#Cc1ccccc1OCCN1CCC(N2CCNC2=O)CC1 71821758 FWZLJQHBMKHLGS-UHFFFAOYSA-N 314.389 1.427 30 40 DDEB Cc1cc(C)n(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 71820633 DOCIIHHBMKJTMA-UHFFFAOYSA-N 324.388 1.115 30 40 DDEB CC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C#N)c1 72300159 LVQAQTGYYNSELA-HUUCEWRRSA-N 319.430 1.806 30 40 DDEB CN(Cc1cnccn1)S(=O)(=O)c1cccc(F)c1C#N 96428079 PDTLYJFMNYVOKY-UHFFFAOYSA-N 306.322 1.308 30 40 DDEB CC(=O)N1CCc2cc(-c3nc(N=C(N)N)sc3C)ccc21 26440059 JTVNFFSRZREKGY-UHFFFAOYSA-N 315.402 1.932 30 40 DDEB C/C(C[C@@H]1C[C@H](COCCC(C)C)OC1=O)=N\NC(N)=S 8755204 DHJWXOMBAMDTBA-DYBVGFEPSA-N 315.439 1.580 30 40 DDEB C#CCNC(=O)NCCCN1CCN(c2ccccc2F)CC1 66595611 FBJKKZOSCKDOPM-UHFFFAOYSA-N 318.396 1.270 30 40 DDEB N#Cc1ccsc1NC(=O)Cn1nnc(-c2ccccc2)n1 18709626 FTXKOSKDKKMROI-UHFFFAOYSA-N 310.342 1.912 30 40 DDEB Cc1nnc(N2CCO[C@H](c3nccs3)C2)c(C#N)c1C 97203870 NJHCMXXEDSCMNY-LBPRGKRZSA-N 301.375 2.000 30 40 DDEB C/N=C(\NCc1ccc(F)cc1)N1CCC(C(=O)OC)CC1 73626574 DGWLMHVMLOTCGO-UHFFFAOYSA-N 307.369 1.786 30 40 DDEB CC[C@H](C)NC(=O)[C@H](C)NC(=O)NCc1ccc(C#N)cc1F 78555863 HCQIPDFPBKIMKD-QWRGUYRKSA-N 320.368 1.800 30 40 DDEB C#CCCCNC(=O)c1cc(N2C[C@H](C)O[C@@H](C)C2)ccn1 194769658 DZYBFLBIAHNMOK-KBPBESRZSA-N 301.390 1.838 30 40 DDEB Cc1cnn(CCC(=O)Nc2nc3n(c2C#N)CCS3)c1 96410989 OWSUYALNOYGWCL-UHFFFAOYSA-N 302.363 1.394 30 40 DDEB O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccncc1 90730876 KVDDRGYSJNETBT-UHFFFAOYSA-N 310.309 1.623 30 40 DDEB N#CCC[C@H](C#N)CN1C(=O)NC2(Cc3ccccc3C2)C1=O 55157305 FFZZLMXMXKQPDC-GFCCVEGCSA-N 308.341 1.519 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@H]([C@@H](C)N)C1 70431034 TXYIXURMRFUECX-OCCSQVGLSA-N 307.419 1.615 30 40 DDEB CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCC#N)c1 17039879 MHPOXNRVMHQWDE-UHFFFAOYSA-N 300.366 1.555 30 40 DDEB Cc1cn2nc(N3CCN(c4ncccc4C#N)CC3)ccc2n1 1888888059 FURPKFGFLIZCMD-UHFFFAOYSA-N 319.372 1.631 30 40 DDEB C/N=C1\S[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C 102958566 ULDSGZCTGQDGQA-DZOVYVGFSA-N 322.346 1.483 30 40 DDEB CCCCCn1c(NN=C(C)C)nc2c1c(=O)[nH]c(=O)n2C 3897644 FBYAUBWBMKJEQF-UHFFFAOYSA-N 306.370 1.421 30 40 DDEB CCOC(=O)[C@@H](C)Sc1nc(-c2ccco2)c(C#N)c(=O)[nH]1 9227583 LXPZYDKPRJDWQV-MRVPVSSYSA-N 319.342 1.945 30 40 DDEB Cn1ncc2c1CCC[C@H]2Nc1ncnc2c1cnn2CCC#N 97200275 QBLOXHFGKVOSOT-CYBMUJFWSA-N 322.376 1.963 30 40 DDEB C=CCO[C@H](C)C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1 71863739 NBXVSJLBVIBLKK-NVXWUHKLSA-N 318.417 1.455 30 40 DDEB N/C(=N\CCNC(=O)c1ccco1)NCCc1cccs1 71847226 GSVUWCVNNGYBQC-UHFFFAOYSA-N 306.391 1.218 30 40 DDEB C#CCOc1ccccc1CN(C)C(=O)c1c[nH]c(C)cc1=O 73453369 ZSEJLZIQUODWLI-UHFFFAOYSA-N 310.353 1.968 30 40 DDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccccc1-c1ccno1 548234800 ABTBVKFEXPRABO-UHFFFAOYSA-N 322.342 1.603 30 40 DDEB O=C1O[C@H](CN2CCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1 1684414 HLKJBTYCFCJCMQ-LLUUXILJSA-N 308.294 1.438 30 40 DDEB N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)CC2CC2)CC1 245020840 MJTZMGFKQSPRJI-JOCQHMNTSA-N 300.362 1.955 30 40 DDEB Cc1ccc2ncn(CC(=O)N[C@@](C)(C#N)C3CC3)c(=O)c2c1 40543324 RWNKYUUFHQQHKG-KRWDZBQOSA-N 310.357 1.513 30 40 DDEB CCCCCCCCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C 1882032 YAZQVMKMPYXAQJ-UHFFFAOYSA-N 308.386 1.069 30 40 DDEB CCNC(=S)N/N=C/c1cccn1-c1cccc(C(=O)O)c1 6711505 VKGYCZASMZFYTI-LICLKQGHSA-N 316.386 1.993 30 40 DDEB C=C(C)Cn1c(=O)c2c(nc3n(CCC)c(C)cn23)n(C)c1=O 4386396 RNJBWEKJSTVJLF-UHFFFAOYSA-N 315.377 1.444 30 40 DDEB COc1ccc(/C(C)=N/Nc2nnc(C)c(=O)[nH]2)cc1OC 6210929 GAHIQQVKENJMHN-LZYBPNLTSA-N 303.322 1.327 30 40 DDEB N#Cc1ccc(NC(=O)COC(=O)[C@@H]2CCCO2)cc1Cl 7033813 VCLBVELXESIFQF-LBPRGKRZSA-N 308.721 1.872 30 40 DDEB C=CCN1C(=O)S/C(=C\c2ccc(OCC(N)=O)cc2)C1=O 408965991 YLJYPRZONCUMTL-WQLSENKSSA-N 318.354 1.773 30 40 DDEB C[C@H](O)[C@@H]1CN(c2ncc(Br)cc2C#N)CCO1 518724221 NFUZTFCJYZVUFY-KWQFWETISA-N 312.167 1.302 30 40 DDEB C[C@H](CN1CCN(c2ccccc2)CC1)Nc1nccnc1C#N 78307399 OYWFASFGGHSIGZ-OAHLLOKOSA-N 322.416 1.971 30 40 DDEB C/N=C1\S[C@@H](CC(=O)Nc2cccc(OC)c2)C(=O)N1C 13452610 PDKJBPQQSOXFEE-ICFTUWFRSA-N 307.375 1.583 30 40 DDEB N#CC1(C(=O)N2CC[C@]3(C[C@H]3C(=O)NC3CCC3)C2)CCCC1 1565543462 LLKBDTSDZIKRAD-KSSFIOAISA-N 315.417 1.978 30 40 DDEB Cc1cc(C)c(C#N)c(SCc2nc(N)nc(N(C)C)n2)n1 12476511 PQXXXTXJGGNLFA-UHFFFAOYSA-N 315.406 1.696 30 40 DDEB CN(C1CCN(c2ccc(C#N)cn2)CC1)S(=O)(=O)C1CC1 2086889189 MJMWUIFQXVVWEJ-UHFFFAOYSA-N 320.418 1.346 30 40 DDEB N#Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 105923169 RQBKKGZJJLCMMV-YXAMBPQSSA-N 321.336 1.304 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1 102762949 QOFNGROXVCJZKE-DGCLKSJQSA-N 305.378 1.013 30 40 DDEB C[C@](O)(CC(=O)NCC1CCN(CC#N)CC1)c1ccccc1 97059453 JQYBVJHPLKIMCW-SFHVURJKSA-N 315.417 1.636 30 40 DDEB CC(C)N(CCC#N)C(=O)CN(C)S(=O)(=O)c1ccccc1 65610035 DLPZTHXXOOVQRV-UHFFFAOYSA-N 323.418 1.458 30 40 DDEB COC(=O)N1CCC[C@@H]1C(=O)OCCOc1ccc(C#N)cc1 71898405 DTPRATQJYCPSGE-CQSZACIVSA-N 318.329 1.711 30 40 DDEB C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OCC)cc1 408588212 CYDNPGDSNUBGDR-LLVKDONJSA-N 312.391 1.054 30 40 DDEB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2C 9115717 IUGORHGIUFIXGG-UHFFFAOYSA-N 323.356 1.762 30 40 DDEB CC(C)N1CC[C@@H](CNC(=O)CN(C)c2ccc(C#N)cn2)C1 69452142 BLGMUPSPKMBQCJ-HNNXBMFYSA-N 315.421 1.236 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)Cn1ncc2cc([N+](=O)[O-])ccc21 72271141 VSPWUCADUBVZFR-OAHLLOKOSA-N 315.333 1.999 30 40 DDEB CCCC/N=C(/NCCS(C)(=O)=O)NC1CCCCC1 72271893 KLMNCSYUHNAKQU-UHFFFAOYSA-N 303.472 1.699 30 40 DDEB CCOC(=O)NCCC(=O)OCc1cn2ccccc2c1C#N 95949083 KAOCKUVJLPTPJJ-UHFFFAOYSA-N 315.329 1.990 30 40 DDEB COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccccc1C(C)(C)C#N 135207666 VPIGPMYLUDBNKQ-HIFRSBDPSA-N 302.374 1.596 30 40 DDEB CN(Cc1ccccc1)C(=O)CC/N=C(/N)N1CCSCC1 195529983 JEHQUEIJWPGGQM-UHFFFAOYSA-N 320.462 1.399 30 40 DDEB Cc1nnc2n1CCN([C@H](C)C(=O)NC1(C#N)CCCCC1)C2 69653633 DNPLRPBFQFYUBJ-GFCCVEGCSA-N 316.409 1.133 30 40 DDEB CC(C)(C)[C@H](C#N)NC(=O)CSc1nnc(S)s1 85437234 CQNNDASTXCRTFX-LURJTMIESA-N 302.450 1.973 30 40 DDEB C=CCNC(=O)C(=O)Nc1cccc(N2CCCCC2=O)c1 10221012 VZCUAKWOYDTIJI-UHFFFAOYSA-N 301.346 1.444 30 40 DDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)Cc2ccsc2)C1 225802396 NIAYNURJOXIXBN-LBPRGKRZSA-N 314.370 1.632 30 40 DDEB COC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1cn(C)c2ccccc12 103503034 WFQQQCIPDIXSTH-WCQYABFASA-N 313.357 1.652 30 40 DDEB C[C@](C#N)(NC(=O)CNc1ccc(Cl)cc1C(N)=O)C1CC1 58175193 MXWVWDLUHZMXSE-OAHLLOKOSA-N 320.780 1.659 30 40 DDEB COc1nc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc2ccccc12 58267037 AIEZTIVGYXRJCZ-UHFFFAOYSA-N 318.296 1.962 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1cnn(C)c1 36763798 WYYFBQSDJJCSAL-UHFFFAOYSA-N 300.366 1.718 30 40 DDEB Cc1cnn(C[C@@H]2CCCN2CC(=O)NC2(C#N)CCCC2)c1 71875773 GLIXNCNBDPHWAT-HNNXBMFYSA-N 315.421 1.609 30 40 DDEB C[C@@]1(CO)CCC[C@@H]1NS(=O)(=O)c1cccc(F)c1C#N 95442325 LIRDCGRAXXNMFV-KBPBESRZSA-N 312.366 1.527 30 40 DDEB CN(C)C(=O)[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21 575405202 GWDMCDWODKDYIE-HNNXBMFYSA-N 323.356 1.040 30 40 DDEB N#C[C@@H]1CN(C(=O)c2ccsn2)CCN1Cc1ccccc1 295112204 LFDCNOLTEUYVNU-CQSZACIVSA-N 312.398 1.993 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)c1cn(-c2ccc(Cl)cc2)nc1C 101372532 WSKNGZBGHCEIKO-GFCCVEGCSA-N 316.748 1.903 30 40 DDEB C#CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 4144173 OYFYNEJLBWQGIQ-SDSIWUNFSA-N 321.332 1.788 30 40 DDEB C[C@@H](CC#N)N(C)c1sc(S(C)(=O)=O)cc1[N+](=O)[O-] 97083897 IUNQZEPVXPBWKK-ZETCQYMHSA-N 303.365 1.798 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)CCn1nnc2ccccc2c1=O 47533984 YPUBLMFVRSIIME-GFCCVEGCSA-N 313.361 1.190 30 40 DDEB O=C(NCC#Cc1ccccc1)NC[C@@H]1CN2CCC[C@H]2CO1 106838828 OCCACHOOMRIYIQ-DLBZAZTESA-N 313.401 1.201 30 40 DDEB CC[N+]1(CC)CCOC(=O)[C@]1(O)/C=C/c1ccccc1C#N 1814071 VNJDMDBJKNTXSG-OAGJVSPASA-N 301.366 1.673 30 40 DDEB C=C(C)COc1ccc([C@@]2(C)NC(=O)N(CC(=O)O)C2=O)cc1 57842309 GMGYGHBIRWERJZ-MRXNPFEDSA-N 318.329 1.493 30 40 DDEB C[C@@]1(c2ccccn2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 57847584 VOSBKZODPUSMKO-KRWDZBQOSA-N 306.325 1.920 30 40 DDEB N#Cc1cn(C2CC2)c(=O)n(C[C@H](O)c2ccccc2F)c1=O 44910909 PZYCPQSMHSCICB-AWEZNQCLSA-N 315.304 1.089 30 40 DDEB CN(C)c1ccc(/C=N/S(=O)(=O)/N=C2/CCCCCN2)cc1 3327379 QUFPYBLDTBYCSY-SFQUDFHCSA-N 322.434 1.978 30 40 DDEB CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1 2444053 MINZQVNEJYVVBT-CQSZACIVSA-N 303.314 1.534 30 40 DDEB CNS(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)n(C)c1 12737662 CZQSDIDYNOQUGV-UHFFFAOYSA-N 318.358 1.057 30 40 DDEB COc1ccc(S(=O)(=O)/N=C(\O)CSC)c([N+](=O)[O-])c1 48518808 VZPUCUFNNQFRQT-UHFFFAOYSA-N 320.348 1.612 30 40 DDEB C=CCN1CC2=C(C1=O)[C@H](c1ccccc1Cl)NC(=O)N2 7778824 LKEYDRAUNXXHJC-ZDUSSCGKSA-N 303.749 1.976 30 40 DDEB N#CCCn1ncc2c(NC[C@H](O)c3ccccc3)ncnc21 97199719 DQHMPPSCHYWELG-AWEZNQCLSA-N 308.345 1.885 30 40 DDEB CN1CCN(c2ncccc2CNCc2cccc(C#N)c2)CC1 71834562 JTEUNGBVFXRFKR-UHFFFAOYSA-N 321.428 1.995 30 40 DDEB C#CCN1CCN(C(=O)NCCCN2CCC[C@@H](C)C2)CC1 89889782 LSQRPDWYFSPKSV-MRXNPFEDSA-N 306.454 1.069 30 40 DDEB C=CCOC[C@@H]1CN(C(=O)C[C@H]2C=CCC2)Cc2nnn(C)c21 96198554 HZBCIFHFOKYPJH-KBPBESRZSA-N 316.405 1.800 30 40 DDEB C=CCOC[C@@]12CCCO[C@@H]1CCN(S(=O)(=O)C1CC1)C2 96056937 NNHOPHWENXLQQW-CABCVRRESA-N 315.435 1.552 30 40 DDEB O=C(O)CCCN1C/C(=C/c2ccc(Cl)cc2)C(=O)C1=O 1725287 IHMJGJHSVALKTR-FLIBITNWSA-N 307.733 2.000 30 40 DDEB O=C(O)C[C@@H]1SC(N/N=C2/CCCc3ccccc32)=NC1=O 100889253 TZKUZSJGLPOSLB-UEMWTREESA-N 317.370 1.789 30 40 DDEB COC(=O)c1ccc(F)cc1NCC(=O)N[C@](C)(C#N)C1CC1 55860364 KKXHJRKKRHXRDF-MRXNPFEDSA-N 319.336 1.833 30 40 DDEB C=CCN1CCC(NC(=O)NC[C@@](C)(O)c2ccccc2)CC1 72285093 AUOUOATVWAYJEE-GOSISDBHSA-N 317.433 1.844 30 40 DDEB C#CCN(Cc1ccc(C)cc1)Cc1nc2c(cnn2C)c(=O)[nH]1 65415550 VIGOIKIGGQLJMR-UHFFFAOYSA-N 321.384 1.600 30 40 DDEB C=CCSc1nnc(NC(=O)CSc2ncn[nH]2)s1 67317258 ANVJXXXJSHGEKT-UHFFFAOYSA-N 314.421 1.665 30 40 DDEB Cc1nc(C(=O)NS(=O)(=O)Cc2ccc(C#N)cc2)cs1 65643878 BFPROEGONQCWOH-UHFFFAOYSA-N 321.383 1.583 30 40 DDEB Cc1cc(NC(=O)CSCC(=O)N[C@H](C#N)CC(C)C)no1 69459124 KVBASADQVLXOMC-NSHDSACASA-N 324.406 1.709 30 40 DDEB C[C@H](CN/C(=N/C[C@H]1CCCO1)N1CCCC1)Cn1cccn1 89895884 HDIHUFMHPBOURY-HZPDHXFCSA-N 319.453 1.740 30 40 DDEB COc1ccc(C(=O)ON=C2CCN(C(C)=O)CC2)cc1OC 408604943 FZSKXBHDKDCVBI-UHFFFAOYSA-N 320.345 1.859 30 40 DDEB C#CCN1C(=O)[C@@]2(CC(O)=Nc3[nH]ncc32)c2cccc(C)c21 31808336 GKFKMCOCURGUQJ-KRWDZBQOSA-N 306.325 1.976 30 40 DDEB CC[C@H](C(=O)N1CCN([C@@H](C#N)C(C)C)CC1)N1CCCC1=O 81314797 PCDSCFKVOLBMON-CABCVRRESA-N 320.437 1.080 30 40 DDEB C=CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCOCC1 226278326 FTORUHUGWZLQGV-UHFFFAOYSA-N 314.345 1.447 30 40 DDEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)c3cscn3)[C@H]2C1 96250445 DYPXTILZVMAFIV-UBHSHLNASA-N 308.403 1.965 30 40 DDEB C=CCN1CC2=C(C1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)NC(=O)N2 4854689 VDHSNIKCDWBCTR-CYBMUJFWSA-N 314.301 1.231 30 40 DDEB Cn1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)n1 2778511 KRBBDVIQGCTITC-UHFFFAOYSA-N 307.169 1.869 30 40 DDEB Cc1c(C(=O)O[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)cnn1C 21615992 BZJUWFYHPQXJFA-OAHLLOKOSA-N 324.340 1.563 30 40 DDEB CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1 4689360 KRLZOMMOZKVUAU-CQSZACIVSA-N 301.342 1.498 30 40 DDEB CS/C(=N\c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O 102872574 FIHZQAKYUGFAPJ-PTNGSMBKSA-N 305.359 1.231 30 40 DDEB Cc1sc2nc(Cn3cnc(C#N)c3C#N)[nH]c(=O)c2c1C 97046118 XRJVQGDXAYDOLE-UHFFFAOYSA-N 310.342 1.590 30 40 DDEB C/N=C(/NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)nc1)NC(C)C 72283262 SXEJUIDCYRNAQL-ZIAGYGMSSA-N 319.453 1.769 30 40 DDEB C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)C(=O)NC1=O 13411233 NMYIPKXDNJVHNS-LCYFTJDESA-N 323.352 1.745 30 40 DDEB biogenic,in-vitro C[C@@H](Oc1ccccc1C#N)C(=O)N1CCCC[C@H]1C(=O)O 72280275 BYVCHBJBNKBQON-YPMHNXCESA-N 302.330 1.791 30 40 DDEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 5516650 VSWNJJOOHCPGKU-WDHIUNPCSA-N 324.427 1.698 30 40 DDEB N#Cc1ccccc1S(=O)(=O)N1CC(=O)Nc2ccccc21 7378375 GHBMFMFWCYCGBX-UHFFFAOYSA-N 313.338 1.706 30 40 DDEB N#CC1(NC(=O)c2ccc(-n3cnnn3)cc2Cl)CCCC1 69814547 OCXOZDWZPJYJNN-UHFFFAOYSA-N 316.752 1.882 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)N1C[C@@H](C)[C@@H](N(C)C)C1 76056062 FTFFEVSHLPDAHG-OCCSQVGLSA-N 317.389 1.354 30 40 DDEB CCc1[nH]c(C(=O)N[C@H](C#N)[C@@H]2CCOC2)c(C)c1C(=O)OC 58420127 MNJSFOPDHNEXRQ-ZYHUDNBSSA-N 319.361 1.331 30 40 DDEB C=CCn1nc(C)c(CCC(=O)NCCN2CCOCC2)c1C 72242975 RYDFWOWZLXRYRB-UHFFFAOYSA-N 320.437 1.067 30 40 DDEB CCCCCCC[C@@H]1OC(=O)CC[C@H](O)/C=C/[C@@H](O)[C@@H]1O 229937618 NGMQJZCKXKTQID-HEZVNUQKSA-N 300.395 1.691 30 40 DDEB biogenic,in-vitro O=C(O)C1=C/C(=N/Nc2ccc(O)c(C(=O)O)c2)C=CC1=O 95536736 ULGVHUUBIHTFAM-LZYBPNLTSA-N 302.242 1.008 30 40 DDEB COCCN1CCN(CC(=O)Nc2sccc2C#N)C[C@H]1C 69878982 ZTRMHYTZCIZLNH-GFCCVEGCSA-N 322.434 1.211 30 40 DDEB C[C@@H](NC(N)=O)C(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1 66397163 DZCNBDLZCZCDEJ-ZWNOBZJWSA-N 302.378 1.722 30 40 DDEB CCOC(=O)/C(=N/Nc1ccc(C(=O)O)cc1[N+](=O)[O-])C(C)=O 5258567 DPDLAWAKNJNJGS-RVDMUPIBSA-N 323.261 1.213 30 40 DDEB CN(C)/C=C(\C(=O)c1cccnc1)c1nnnn1-c1ccccc1 6176735 AEAHXWMMVWVHRW-NTCAYCPXSA-N 320.356 1.843 30 40 DDEB N#Cc1ccc(N2C[C@@H]3CCN(c4cccc(C#N)n4)[C@@H]3C2)nc1 1889102945 JTYWSYAKXIVARX-GOEBONIOSA-N 316.368 1.935 30 40 DDEB N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@H]1c1ccc(F)cc1 4558332 OIOOAVQFVLVWMP-KKUMJFAQSA-O 310.308 1.234 30 40 DDEB CSc1nc2n(n1)[C@H](c1cnn(C)c1)C1=C(CCCC1=O)N2 20606712 HXWAEEWNNGYHNJ-GFCCVEGCSA-N 316.390 1.756 30 40 DDEB COC(=O)C1=C(N)OC2=C(CCCC2=O)[C@@H]1c1cccnc1 125613 SSAVOLYXUSIFOM-LBPRGKRZSA-N 300.314 1.546 30 40 DDEB COc1ccc(S(=O)(=O)/N=C(\O)[C@H](C)OC)cc1OC 48761674 WLBTYQOHMMAKAH-QMMMGPOBSA-N 303.336 1.384 30 40 DDEB N#Cc1cccc(NC(=O)COc2ccccc2CC(N)=O)c1 84502348 RJWKQOPOIXQFCZ-UHFFFAOYSA-N 309.325 1.604 30 40 DDEB O=C(NCC#Cc1ccccc1)NCCc1nnc2n1CCC2 86361805 WJEUVZRMMHOYJL-UHFFFAOYSA-N 309.373 1.118 30 40 DDEB CC(=O)N1CCC(=NOC(=O)c2ccccc2[N+](=O)[O-])CC1 408609991 PWGAXRSYHZXANC-UHFFFAOYSA-N 305.290 1.750 30 40 DDEB C[C@@H]1CCCC[C@H]1C(=O)NS(=O)(=O)c1cncc(C#N)c1 408504919 ZRFLWSHYBHEDHP-ZWNOBZJWSA-N 307.375 1.584 30 40 DDEB C[C@@H](Sc1nnnn1CCN(C)C)c1cccc(C#N)c1 225500141 UUDBJJRQACBERL-LLVKDONJSA-N 302.407 1.960 30 40 DDEB Cc1nnc2ccc(N3CCN(c4cc(C#N)ccn4)CC3)nn12 298798393 PXCPLLXXQBMIII-UHFFFAOYSA-N 320.360 1.026 30 40 DDEB N#Cc1ccc(N2CCO[C@H](C(=O)N3CCCCC3)C2)cn1 2086847985 LRUTYOIGEYJNPA-HNNXBMFYSA-N 300.362 1.171 30 40 DDEB Cc1cccc(C(=O)[C@@H](C#N)C(=O)NC[C@@H]2CCCO2)c1C 103502312 JHEUDYLHWXMPRO-DZGCQCFKSA-N 300.358 1.921 30 40 DDEB CN(CCOc1ccccc1)C(=O)CN(C)c1ccc(C#N)cn1 58282829 HEMLWZKLFAFBHL-UHFFFAOYSA-N 324.384 1.927 30 40 DDEB Cn1cc(-c2nc(C(=O)N(CCC#N)CCC#N)cs2)cn1 58282969 DLTRESFQYJZYSF-UHFFFAOYSA-N 314.374 1.813 30 40 DDEB Cc1nc(C)n([C@@H]2CCCN(C(=O)c3ccc(C#N)c(C)n3)C2)n1 72235407 BLECRSJNRLUCKS-OAHLLOKOSA-N 324.388 1.947 30 40 DDEB N#Cc1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1 3301906 NSYHIYCUXSIILZ-UHFFFAOYSA-N 315.241 1.855 30 40 DDEB Cc1c(CNc2ccc(N3CCN(C)CC3)cn2)cc(C#N)n1C 48353486 AETOWTSTKUPYJM-UHFFFAOYSA-N 324.432 1.964 30 40 DDEB C/C(CS(=O)(=O)c1ccc(Cl)cc1)=N/N=C(/N)S 3898143 YMBTXOBWSRMWGS-QPEQYQDCSA-N 305.812 1.734 30 40 DDEB C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nc2ccccc21 4485652 OQAPETBVZMTMDC-VIFPVBQESA-N 304.375 1.898 30 40 DDEB CCOc1ccc(/C(O)=N/c2nnnn2CC)cc1[N+](=O)[O-] 4554550 CTBFTMHMWYPSNQ-UHFFFAOYSA-N 306.282 1.636 30 40 DDEB CCOCCN1CCN(CCOc2cccc(C#N)c2)CC1 69739781 PAEVGOHALYTSTQ-UHFFFAOYSA-N 303.406 1.591 30 40 DDEB Cn1c(CCNc2nccnc2C#N)nnc1-c1ccccc1 97143614 XYCFDQKXQXPHKH-UHFFFAOYSA-N 305.345 1.798 30 40 DDEB Cc1cc(C)c(C#N)c(N2CCC(CS(N)(=O)=O)CC2)n1 75050994 YYNQCFMEOBMFAK-UHFFFAOYSA-N 308.407 1.075 30 40 DDEB Cc1cnn(-c2ccc(S(=O)(=O)NC3(C#N)CC3)cc2F)c1 89702529 JRDINYAFUDJOAR-UHFFFAOYSA-N 320.349 1.654 30 40 DDEB CN1CCc2ccc(C(=O)[C@@H](C#N)C(=O)c3nccn3C)cc21 225574960 JIBOOYWDGOVTFX-CYBMUJFWSA-N 308.341 1.618 30 40 DDEB COc1nccc(N=C(O)N2CCN(c3cccs3)CC2)n1 330017285 QWCVBVPDYUJGKK-UHFFFAOYSA-N 319.390 1.914 30 40 DDEB C=CCOCc1nnc2n1CCN(Cc1c(C)noc1C)CC2 96259198 CTKKOVQLMLUEME-UHFFFAOYSA-N 317.393 1.644 30 40 DDEB Cc1nnc(N/N=C\c2cc(Br)ccc2O)n1N 16363390 VFXVANLOTKOXPK-ACAGNQJTSA-N 311.143 1.214 30 40 DDEB C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1conc1C 107803888 YQHBUBVWVUOCRV-AEGPPILISA-N 306.362 1.805 30 40 DDEB CCN1C[C@@H](CN(C)CC(=O)NCCC#N)Oc2ccccc21 48262187 LHPHXZCXLAAFOL-CQSZACIVSA-N 316.405 1.236 30 40 DDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 5419993 ZHEVHTVPHQVKAS-ULNCKAKWSA-N 324.427 1.304 30 40 DDEB CCN(CC)c1ccc(/C=N/N=C2\NC(=O)CS2)c(O)c1 5793579 UCAXHSYXIWCGTP-OVCLIPMQSA-N 306.391 1.791 30 40 DDEB Cc1nc(SCC(=O)N2CCOC2=O)c(C#N)c(C)c1C 7371419 JROLGHONVSBUKJ-UHFFFAOYSA-N 305.359 1.949 30 40 DDEB CCN(CC)C(=O)[C@@H]1CSCN1C(=O)C#Cc1ccccc1 80611395 PSCSEZUUDCPUEO-HNNXBMFYSA-N 316.426 1.808 30 40 DDEB C=CCNc1ncc(C(=O)NCCC(=O)N[C@H](C)CC)s1 79110291 JDLRYBQODPNQBA-SNVBAGLBSA-N 310.423 1.776 30 40 DDEB C=CCN1CCC(NC(=O)NCC2(N(C)C)CCOCC2)CC1 73216081 RFMXAZIGWHLDSK-UHFFFAOYSA-N 324.469 1.047 30 40 DDEB CC(C)N1C(=O)C(=O)N(CC#Cc2ccc(Cl)cc2)C1=O 96461135 CEDGEOPKGXFLID-UHFFFAOYSA-N 304.733 1.891 30 40 DDEB CC[C@@H](/C(=N/O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)CC 96524603 RHWHQJMOPFVIML-UMAGAQSHSA-N 300.336 1.986 30 40 DDEB CC(C)(C)[C@H](O)CN1CCN(C(=O)c2sccc2C#N)CC1 69951092 SXYZANRGARTDPU-CYBMUJFWSA-N 321.446 1.785 30 40 DDEB N#CCOc1ccccc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101021678 HGIGDPGBUWXVOJ-AMHYXFAZSA-N 321.336 1.730 30 40 DDEB O=[N+]([O-])C(F)(F)COS(=O)(=O)c1ccc(Cl)cc1 3160020 XPOLCGUGCCOFKE-UHFFFAOYSA-N 301.654 1.915 30 40 DDEB N#CCOc1nc(N2CCCCC2)nc(N2CCCCC2)n1 4510712 GOTLTGMWRSQGGQ-UHFFFAOYSA-N 302.382 1.755 30 40 DDEB COc1cccc([C@@H](C#N)NC(=O)CN(C)C(C)C)c1OC 70037238 NTZNIIFMSAQVCV-CYBMUJFWSA-N 305.378 1.725 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CN(C[C@@H](C)O)c1ccccc1 58333138 QOVQTAMYTSHGSW-RHSMWYFYSA-N 303.406 1.928 30 40 DDEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)CCNS(C)(=O)=O 63667791 MLYIUKSWMJJQGZ-UHFFFAOYSA-N 323.418 1.235 30 40 DDEB C#CCNC(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O 18265839 AQGNIPGYVUWUKY-UHFFFAOYSA-N 310.140 1.453 30 40 DDEB C=CCN1C(=O)NC(=O)[C@]2(Cc3cc(C)ccc3N(C)C2)C1=O 8997643 CVWNEFQZMVTKDM-QGZVFWFLSA-N 313.357 1.238 30 40 DDEB biogenic CC(C)(C)[C@@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)O 71238467 NHUIZSWVNSDFFI-NSHDSACASA-N 314.338 1.475 30 40 DDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)C(=O)O 218372180 XACIZAREDWJOIQ-GMXVVIOVSA-N 313.762 1.835 30 40 DDEB C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1cnn(C)c1)C2 96039598 KSPWTJLMLULZPK-IAGOWNOFSA-N 305.422 1.994 30 40 DDEB COc1ccc(CN2CCN(c3nccc(C#N)n3)C[C@@H]2C)cn1 2086918793 MXWDXJATNZKPAY-ZDUSSCGKSA-N 324.388 1.463 30 40 DDEB CCn1cc(NC(=O)[C@H](C)n2cc([N+](=O)[O-])c(C)n2)c(C#N)n1 2797596 URPQFESFTBOTAO-VIFPVBQESA-N 317.309 1.388 30 40 DDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)[C@H]2CCOC2)CC1 84136917 OJFAGKGBHFPSID-LBPRGKRZSA-N 316.361 1.109 30 40 DDEB CCn1c(=O)c(/C(C)=N/NC(N)=S)c(O)c2ccccc21 100192775 OIEQWIABCNREIQ-LZYBPNLTSA-N 304.375 1.284 30 40 DDEB CN(C)c1ccc(/C=N/C2=NNC(=O)[C@H](CC(=O)O)S2)cc1 20215638 UEKNXUYAHTZDER-UXYFDLPDSA-N 320.374 1.149 30 40 DDEB C=CCNC(=O)[C@@]1(Cc2cc([C@@H]3CCOC3)no2)CCCNC1 72394752 PHKKBKBIEOYGDZ-CXAGYDPISA-N 319.405 1.393 30 40 DDEB C=CCN(CC=C)C(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccccc1 72238044 QIGAKMLOKQLJNB-IRXDYDNUSA-N 314.385 1.786 30 40 DDEB N#Cc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 245226837 OAMIMFSANFVIFG-JQVOGXOBSA-N 317.348 1.945 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N1CC[C@@H](C(=O)O)[C@@H](C)C1 276097375 IMUKTNHBHURXQL-WCQYABFASA-N 322.386 1.598 30 40 DDEB COc1ccc(OC)c(/C=C2/C(=O)N/C(=N\C(C)=O)N2C)c1 5602226 QCAJKOPACIJVJA-WQLSENKSSA-N 303.318 1.009 30 40 DDEB Cn1c(N2CC=C(c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O 30618353 OSPYRHPAUPFGQV-UHFFFAOYSA-N 322.368 1.249 30 40 DDEB CCCCS(=O)(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 97052136 ZFAHWARVJRDESG-INIZCTEOSA-N 321.446 1.999 30 40 DDEB N#Cc1cc(I)c(-c2ccccn2)[nH]c1=O 22995888 AEGWRZNSEPULFN-UHFFFAOYSA-N 323.093 1.913 30 40 DDEB CCOC(=O)C(=N\Nc1ccccc1C)/C(C)=N/NC(N)=S 104125028 QUGCTVAECSMDKS-YIAMBQCRSA-N 321.406 1.535 30 40 DDEB COC(=O)C(=NNc1ccc(C(F)(F)F)cc1)C(=O)OC 105252185 ULYWMIMBRVSZAH-UHFFFAOYSA-N 304.224 1.819 30 40 DDEB Cc1ccc(CN(C)C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1 7442362 GVYUAWKEBBQADS-UHFFFAOYSA-N 324.384 1.699 30 40 DDEB N#Cc1cc(F)c(N2CCC(N3CCNC3=O)CC2)c(F)c1 71185627 MRCZZLGUFFETBG-UHFFFAOYSA-N 306.316 1.830 30 40 DDEB C=CCO[C@H](C)C(=O)N1CCS(=O)(=O)C[C@H]1c1ccccc1 72288505 KADNDEKLNUWVNX-HIFRSBDPSA-N 323.414 1.576 30 40 DDEB COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OC(C)=O 409329995 JLAFWDCBIZSGSD-MKMNVTDBSA-N 324.383 1.815 30 40 DDEB C#CCNC(=O)N1CCC(CCN2C[C@@H](C)O[C@H](C)C2)CC1 96455561 GXHCLROZFTXYQG-HUUCEWRRSA-N 307.438 1.541 30 40 DDEB N#C[C@]1(NC(=O)Cn2cc(-c3ccccc3)nn2)CCSC1 95416878 FXZJZHNKZYXRSJ-OAHLLOKOSA-N 313.386 1.461 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cccc(O)c1)[C@@H]1C[C@@H]31 409088694 XLJNABGWYZWURQ-NPJSOAITSA-N 308.337 1.779 30 40 DDEB C/N=C(/NCCCN1CCOCC1)NCCc1ccccc1F 75583282 BHJRWGDYJFZWMT-UHFFFAOYSA-N 322.428 1.256 30 40 DDEB C=CCN1C(=O)CCC12CCN(C(=O)c1ccnnc1)CC2 96075405 UGYBUJKEKQEKAX-UHFFFAOYSA-N 300.362 1.260 30 40 DDEB C=CCOCc1cncc2c1CCN(C(=O)c1cnccn1)C2 96059292 SLSRQGZXYPGIGT-UHFFFAOYSA-N 310.357 1.773 30 40 DDEB CN(CCn1cccn1)S(=O)(=O)c1cccc(F)c1C#N 96427985 JNXWMAYWUBHZDM-UHFFFAOYSA-N 308.338 1.215 30 40 DDEB N#Cc1ccnc(OCC2CCN(CCn3ccnn3)CC2)c1 1849852408 MDNNACNDKNPBGR-UHFFFAOYSA-N 312.377 1.336 30 40 DDEB C=CCOCc1ncn2c1CN(C(=O)c1ccc(C)nc1)CC2 2055713404 KVBDAVNTRLYFPG-UHFFFAOYSA-N 312.373 1.945 30 40 DDEB Cc1cc(N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)ncn1 585611541 QVFPMTINXZXUBS-GJZGRUSLSA-N 306.373 1.624 30 40 DDEB C=CCN/C(=N\CC)NCCNC(=O)c1ccccc1Cl 72271917 DJJZTOAPFJJXHT-UHFFFAOYSA-N 308.813 1.811 30 40 DDEB CC(C)(C)[C@H](C#N)NC(=O)CNC(=O)c1cc(F)cc(F)c1 97162758 MSJIWQRTRRBCSX-LBPRGKRZSA-N 309.316 1.749 30 40 DDEB N#Cc1cccc(NC(=O)C(=O)NCc2ccccc2CO)c1 69813024 FDOMLYKWGAGLIN-UHFFFAOYSA-N 309.325 1.305 30 40 DDEB COc1ccc(OC)c(/N=C(\C)c2c(O)[nH]c(=O)sc2=O)c1 96234369 ROGZCEUEUAEFFN-VIZOYTHASA-N 322.342 1.660 30 40 DDEB N#Cc1c(Cl)nsc1N1CCC(N2CCNC2=O)CC1 49321495 CESBIEYXRDFJOS-UHFFFAOYSA-N 311.798 1.662 30 40 DDEB CCO/C(O)=N/S(=O)(=O)c1ccc(/N=N/N(C)C)cc1 4616391 FNMJTGLDFHSUFI-WYMLVPIESA-N 300.340 1.886 30 40 DDEB C=CCNC(=O)CN(C)Cc1ccc(OC)c(OC)c1OC 16562307 FOKYCZDLJOJJRH-UHFFFAOYSA-N 308.378 1.446 30 40 DDEB CCOc1cc(C#N)ccc1OCC(=O)N[C@@H](C(=O)O)C(C)C 78737313 HJGBPHDTLNYICO-OAHLLOKOSA-N 320.345 1.561 30 40 DDEB Cc1csc(CN/C(=N/C2CC2)NC[C@H](O)C(F)(F)F)n1 75583541 NNKFVMLUXCGTIV-VIFPVBQESA-N 322.356 1.572 30 40 DDEB C=CCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccc(Cl)cc1 72241448 KLNLQTSGYIIZOG-ZIAGYGMSSA-N 308.765 1.541 30 40 DDEB N#Cc1cccc(NC2CCN(CCN3CCOCC3)CC2)c1 97238227 XTWRYMFHMXLMQO-UHFFFAOYSA-N 314.433 1.767 30 40 DDEB N#Cc1ccsc1NC(=O)CN1CCC[C@H]1Cn1cncn1 69484855 OOXNKOMWIBSABS-LBPRGKRZSA-N 316.390 1.314 30 40 DDEB CCOc1ccc(/C=N\N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1 4795773 WVIICWILKCVGKW-SHLUWWQESA-N 321.358 1.482 30 40 DDEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)[nH]c2C)c1 40050583 RTCBCWTYTAADKN-UHFFFAOYSA-N 313.313 1.334 30 40 DDEB COC(=O)/C=C1\S/C(=N\C(=O)c2ccc(OC)cc2)NC1=O 199037 CMINJRUCZHOFCH-YFHOEESVSA-N 320.326 1.111 30 40 DDEB C=CCN1C(=O)C(=O)N(CC(=O)c2cc(C)sc2C)C1=O 8246855 AHIJZZUMWKYGQB-UHFFFAOYSA-N 306.343 1.524 30 40 DDEB N#Cc1ccc(CN2CCO[C@@H](Cn3cccn3)C2)c(F)c1 69391750 VJORPDSRHSHROF-OAHLLOKOSA-N 300.337 1.795 30 40 DDEB N#Cc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1 1231399 WKPXJLWHMPKRDX-YHYXMXQVSA-N 304.352 1.844 30 40 DDEB C[C@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@@H]1N1CCOCC1 76054584 VEMSITWWHXAAHH-GJZGRUSLSA-N 305.422 1.640 30 40 DDEB Cc1nnc(NCc2cccnc2N2CCOCC2)c(C#N)c1C 44908375 DLWKCRNYEBATCA-UHFFFAOYSA-N 324.388 1.809 30 40 DDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)NCC2CC2)CC1 45459171 NCXPNLTZVGRSHE-UHFFFAOYSA-N 315.377 1.665 30 40 DDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C(C)C)C2CCC2)CC1 91622551 ZKZHAWCPZMEWIT-QGZVFWFLSA-N 320.481 1.942 30 40 DDEB N#Cc1cc2c(nc1SCC(=O)Nc1nonc1N)CCC2 4624413 RMVKSXUFEPULBF-UHFFFAOYSA-N 316.346 1.138 30 40 DDEB C#CCNC(=O)COC(=O)c1cc(Br)ccc1F 7357347 WOWLYSVQBIIRFV-UHFFFAOYSA-N 314.110 1.494 30 40 DDEB Cc1[nH]nc(C(=O)N[C@@H](C#N)c2ccc(F)cc2F)c1[N+](=O)[O-] 68402629 DMUSPSFQYDJVGJ-JTQLQIEISA-N 321.243 1.899 30 40 DDEB CC(C)C[C@@H](NC(=O)C#Cc1ccccc1)C(=O)Nc1cc[nH]n1 84295230 UXWGQQNRJHCXEF-OAHLLOKOSA-N 324.384 1.931 30 40 DDEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(CCCn2ccnc2)C1=O 97114849 KUMCYBGOPAHCGY-QGZVFWFLSA-N 323.356 1.612 30 40 DDEB N#Cc1cc(N2CC[C@](O)(C(F)(F)F)C2)ccc1[N+](=O)[O-] 97144926 OSAFBEKOHSXFPR-LLVKDONJSA-N 301.224 1.970 30 40 DDEB C#CCOc1cc(F)ccc1NCC(=O)Nc1cc(C)nn1C 85278707 CMIRBZCZSUYAQS-UHFFFAOYSA-N 316.336 1.930 30 40 DDEB COCCOc1ncccc1C(=O)N(CC#N)CC(F)(F)F 75105611 FTRZQJQAVJSQBN-UHFFFAOYSA-N 317.267 1.635 30 40 DDEB CC(=O)Nc1nc(O)c2ncn(/C=C/C(=O)c3ccccc3)c2n1 408723503 WUCXXXOTAACCRF-BQYQJAHWSA-N 323.312 1.844 30 40 DDEB CN(CCOc1ccc(C#N)cc1)C[C@H]1CCS(=O)(=O)C1 96419659 GZMIFKLLFVDCDE-CQSZACIVSA-N 308.403 1.304 30 40 DDEB Cc1cnc(C(C)(C)NS(=O)(=O)c2cccnc2C#N)s1 277254569 WAZFJOLNNGMVBD-UHFFFAOYSA-N 322.415 1.932 30 40 DDEB N#Cc1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O 116134 JSQRRGCMMXNPHB-UHFFFAOYSA-N 305.293 1.793 30 40 DDEB C[C@@H](O)CN1CCC(CNCCOc2ccc(C#N)cc2)CC1 69628739 DLZJVOXMOOTWCP-OAHLLOKOSA-N 317.433 1.619 30 40 DDEB N#CCCCCS(=O)(=O)N1CCC(C2OCCO2)CC1 69705485 CUABJLLRODXLGZ-UHFFFAOYSA-N 302.396 1.095 30 40 DDEB N#Cc1ncn(CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1C#N 97050379 YGTQMPPCSQTZES-UHFFFAOYSA-N 322.284 1.124 30 40 DDEB Cc1nc(/N=C(/N)Nc2ccccc2Cl)[nH]c(=O)c1CC#N 20555608 YTHCRRZJXQVHCZ-UHFFFAOYSA-N 316.752 1.856 30 40 DDEB Cc1ccc([C@]23O[C@@H]2C(=O)[C@H]2[C@@H](C3=O)[C@@H]3C[C@@H]2[C@H]2O[C@H]32)cc1C 101239269 MNUNMXLALONTJK-HNMAFVBZSA-N 310.349 1.699 30 40 DDEB N#Cc1c2n(c(=O)n(Cc3cc(-c4ccco4)on3)c1=O)CCC2 10559396 UIJTWIGTHMNEAW-UHFFFAOYSA-N 324.296 1.124 30 40 DDEB N#CC1(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)CCCC1 5169236 PQOSQLKOCHLUFV-UHFFFAOYSA-N 313.279 1.820 30 40 DDEB N#Cc1cccnc1NCCc1ccc(S(N)(=O)=O)cc1 19797700 MWIOSDJXDVDQGX-UHFFFAOYSA-N 302.359 1.255 30 40 DDEB C[C@@H](On1nnc2ccccc21)C(=O)Nc1ccc(C#N)cc1 9499393 TWSKNAXBISHDAV-LLVKDONJSA-N 307.313 1.759 30 40 DDEB CC(=O)C[C@@H]1COCCN1S(=O)(=O)Cc1cccc(C#N)c1 183756063 CRZJQNOVIGGPRA-OAHLLOKOSA-N 322.386 1.068 30 40 DDEB N/C(=N\[N+](=O)[O-])N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 227149565 IPXAVACPNLSZJK-VIZOYTHASA-N 317.261 1.075 30 40 DDEB N#CC1(C(=O)N2CC[C@@](C(=O)O)(C(F)(F)F)C2)CCCC1 263183148 ZSGWYVOOZFSFSZ-GFCCVEGCSA-N 304.268 1.936 30 40 DDEB CC[S@@](=O)CCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 75612332 ZHNICFUPBHKDOJ-SFHVURJKSA-N 320.823 1.259 30 40 DDEB Cc1nnc(N2CCN(c3ccccc3O)CC2)c(C#N)c1C 24052748 RTGAMCFEJWNHPG-UHFFFAOYSA-N 309.373 1.997 30 40 DDEB N#Cc1ccc(S(=O)(=O)N[C@H](C(N)=O)c2ccccc2)cc1 10044296 KITZYRSAWGRXPG-AWEZNQCLSA-N 315.354 1.063 30 40 DDEB C#CCSCCNC(=O)C(=O)Nc1cc(F)c(F)c(F)c1 95401117 RWPSNYIGFAZBNC-UHFFFAOYSA-N 316.304 1.525 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)/C=C/c1cc(Br)cs1 101372585 AQWVVRJAQARBFC-GKQMSVHHSA-N 313.176 1.979 30 40 DDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(OC)c1 286120 ASAZPNIRHBDBNM-CQSZACIVSA-N 319.313 1.153 30 40 DDEB COc1ccc(CC(=O)[C@H](C#N)C(=O)Nc2ccccn2)cc1 104055916 JQKICJFNHUNICA-AWEZNQCLSA-N 309.325 1.980 30 40 DDEB O=c1c2cnc3nc(-c4cccnc4)nn3c2ccn1CCS 12324144 JEJSUZAUYWRJGF-UHFFFAOYSA-N 324.369 1.431 30 40 DDEB CC(C)N(C)CC(=O)N1CCCN(c2ccccc2C#N)CC1 71837359 MBVXNLMNIJYRRS-UHFFFAOYSA-N 314.433 1.937 30 40 DDEB C=CCNC(=O)[C@]1(Cc2cc([C@@H]3CCOC3)no2)CCCNC1 72394751 PHKKBKBIEOYGDZ-DYVFJYSZSA-N 319.405 1.393 30 40 DDEB CCn1cc(C#N)c(=O)n(Cc2ccc(F)cc2Cl)c1=O 26158626 PLECCFZFGVKTKP-UHFFFAOYSA-N 307.712 1.742 30 40 DDEB C#CCNC(=O)NC[C@@H](c1cccc(Cl)c1)N1CCOCC1 69669094 VJCQHGAKCMXJKQ-HNNXBMFYSA-N 321.808 1.646 30 40 DDEB CCCN(C)c1ccc(C(=O)[C@H](C#N)C(=O)NCCOC)cc1 101186693 HSVZZOCQQPCVKN-HNNXBMFYSA-N 317.389 1.618 30 40 DDEB CC(C)N1CCCC[C@H]1C(=O)N1CCN(C2CC2)[C@@H](C#N)C1 108085629 IQSHRGAKYYXLMN-HOTGVXAUSA-N 304.438 1.448 30 40 DDEB CC(=O)N1NC(=N)/C(=N\Nc2ccc(Br)cc2)C1=N 5830664 IAHLLHUMWBKCEO-QNZUYYNSSA-N 323.154 1.538 30 40 DDEB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCC#N)cc1 81622656 QYYLUXZUCWQCSV-UHFFFAOYSA-N 317.374 1.646 30 40 DDEB COC(=O)CCCN(C)C(=O)[C@@H](C)Oc1cccc(C#N)c1 69896260 WANLRGNHQSZPFR-GFCCVEGCSA-N 304.346 1.737 30 40 DDEB C=CCNC(=O)CN1CCC[C@@H](C(=O)Nc2ccc(C)cn2)C1 80926735 VZXZMSNYNBDCTI-CQSZACIVSA-N 316.405 1.343 30 40 DDEB C[C@H](S)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 4775703 AENCNASUMGVVEB-SSDLBLMSSA-N 301.280 1.686 30 40 DDEB N#Cc1c(F)cccc1NC[C@@H]([C@@H]1CCOC1)N1CCOCC1 48312440 POVWVIOSPMETDZ-DYVFJYSZSA-N 319.380 1.847 30 40 DDEB Cn1ncc2c(SCC(=O)NC3(C#N)CCCC3)ncnc21 11682399 GVZDNJVENQFWFN-UHFFFAOYSA-N 316.390 1.408 30 40 DDEB CS(=O)(=O)c1cccc(OCCN2CCC(C#N)CC2)c1 96414841 VDSLPMPMXMWOOQ-UHFFFAOYSA-N 308.403 1.704 30 40 DDEB CC(C)(C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)c(C#N)c1 97238167 CQKXPCRBKPSQOP-GFCCVEGCSA-N 316.810 1.897 30 40 DDEB Cc1n[nH]cc1S(=O)(=O)Nc1nn(C(C)(C)C)cc1C#N 75105025 MHGUBOKLJJWTEV-UHFFFAOYSA-N 308.367 1.342 30 40 DDEB N#CC1(C(=O)NC[C@@H](O)COc2ccc(F)cc2)CCCC1 89793243 OVAFVSXAJQZTKO-CYBMUJFWSA-N 306.337 1.766 30 40 DDEB C[C@H](C#N)CNC(=O)c1ncc(I)s1 585140478 FSRRFIVRXUBLTN-RXMQYKEDSA-N 321.143 1.637 30 40 DDEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/n2cnnc2)c1 516910 JYQULYCYBBCZHX-QLKAYGNNSA-N 312.083 1.537 30 40 DDEB CCc1ccc(S(=O)(=O)/N=C2/SCC(=O)N2CC)cc1 4538080 LXUIMWDJNVYDTL-BUHFOSPRSA-N 312.416 1.889 30 40 DDEB N#CCCN1CCN(S(=O)(=O)c2ccccc2Cl)CC1 23641149 NNPJOCNXSFJWNN-UHFFFAOYSA-N 313.810 1.560 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)CN(C)C(C)C)CC[C@H]2C1 1565547805 XRNVHDCPHOXQQJ-JKSUJKDBSA-N 309.454 1.062 30 40 DDEB C=CCOC[C@@H]1CN(Cc2cnn(CC)c2)Cc2nnn(C)c21 2055750606 JKEJPNVEHYWPBX-AWEZNQCLSA-N 316.409 1.334 30 40 DDEB N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1 338593572 SZFYBXCVDDPZNA-UHFFFAOYSA-N 319.430 1.558 30 40 DDEB C=CCNC(=O)[C@@H](C#N)C(=O)[C@H]1COc2cc(OC)ccc2C1 101257886 YTGLKJUBWXIDDW-OCCSQVGLSA-N 314.341 1.257 30 40 DDEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1ccccc1 4078520 MJVVGYPTALETFP-JVLSTEMRSA-N 313.353 1.942 30 40 DDEB N#Cc1ccc(S(=O)(=O)NC[C@@H]2Cc3ccccc3O2)cc1 26866548 PLFLLOJHCPMZSW-AWEZNQCLSA-N 314.366 1.840 30 40 DDEB N#Cc1cnc(N2CCN(C(=O)[C@H]3CCCO3)CC2)c(Cl)c1 68658378 MKDCFQDCFHNBPO-CYBMUJFWSA-N 320.780 1.434 30 40 DDEB N#CCc1ccc(OC[C@@H](O)CN2CCCC[C@@H]2CCO)cc1 8132660 QRSDHIYNDDRQCH-SJORKVTESA-N 318.417 1.729 30 40 DDEB COc1cc(C#N)ccc1OCCCC(=O)NCC[S@](C)=O 69590917 XFBKQROHDDQIPJ-JOCHJYFZSA-N 324.402 1.221 30 40 DDEB Cc1cccc(S(=O)(=O)NCc2cccc(N)c2)c1C#N 97147716 FNKYSVUKLLKVAG-UHFFFAOYSA-N 301.371 1.927 30 40 DDEB C#CCOc1cc(F)ccc1NC(=O)[C@@H]1CCS(=O)(=O)C1 75146186 METWJDVSASDPGR-SNVBAGLBSA-N 311.334 1.211 30 40 DDEB Cc1nc(C)n(C[C@H]2CN(c3cccc(F)c3C#N)CCO2)n1 75128630 JCWFFQWPRDDBRO-CYBMUJFWSA-N 315.352 1.811 30 40 DDEB C[C@@H](CN/C(=N/C[C@H]1CCCO1)N1CCCC1)Cn1cccn1 89895882 HDIHUFMHPBOURY-JKSUJKDBSA-N 319.453 1.740 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O 218345805 JKZDKYUVIVDGCZ-MBNYWOFBSA-N 311.334 1.409 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C=O 218140409 TVPRHHTXUTZCQW-MJBXVCDLSA-N 307.327 1.025 30 40 DDEB COc1cc(/C=N\n2nnnc2N)cc(Cl)c1OC(C)C 35189297 HDJJQKRXYRGDLU-UUASQNMZSA-N 310.745 1.587 30 40 DDEB COc1cccc(-n2ccn3c(SCC#N)nnc3c2=O)c1 46047533 FQDNNGMOQDFECP-UHFFFAOYSA-N 313.342 1.504 30 40 DDEB CC(C)(/C(O)=N/CCc1cnc(C2CC2)nc1)N1CCOCC1 328697788 USXDFHQQWSWKBM-UHFFFAOYSA-N 318.421 1.964 30 40 DDEB C[C@H](C(=O)N1CCCC1)N1CCN(c2ccc(C#N)nc2)CC1 88758023 OXMCABHVASQGNN-CQSZACIVSA-N 313.405 1.086 30 40 DDEB C=CCOC[C@]12CCCO[C@H]1CCN(Cc1cnn(C)c1)C2 96039599 KSPWTJLMLULZPK-DLBZAZTESA-N 305.422 1.994 30 40 DDEB CCc1noc([C@@H](C)N2CCN(c3cc(C#N)ccn3)CC2)n1 44714780 FIPBGWKQSAXATJ-GFCCVEGCSA-N 312.377 1.782 30 40 DDEB O=S(=O)(O)c1cc(C(F)(F)F)cc(C(F)(F)F)[n+]1F 2560100 LWZRPYZXABAHFJ-UHFFFAOYSA-O 314.158 1.991 30 40 DDEB C=CCOC[C@H]1C[C@H]2[C@@H](C1)OCCN2C(=O)Cc1nc(C)no1 1565553760 IPLNKAIZDMZZGL-MELADBBJSA-N 321.377 1.129 30 40 DDEB CCN(CC)c1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)cn1 102293974 ZGFNLDOAIZONQG-CQSZACIVSA-N 314.389 1.873 30 40 DDEB C=CCn1c(SCCCCC)nc2c1c(=O)[nH]c(=O)n2C 2373191 GQSDQQOMXREROI-UHFFFAOYSA-N 308.407 1.892 30 40 DDEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccccc1 4078519 MJVVGYPTALETFP-IXPVHAAZSA-N 313.353 1.942 30 40 DDEB N#Cc1nc(N2CCC[C@H](N3CCNC3=O)C2)ccc1Cl 75612450 DMIRTRYWIIITGS-JTQLQIEISA-N 305.769 1.601 30 40 DDEB C#Cc1cc(F)c(NS(=O)(=O)c2cnn(CC)c2)c(F)c1 97048785 USYJEONNRXDXOZ-UHFFFAOYSA-N 311.313 1.963 30 40 DDEB CCn1cc(C#N)c(=O)n(Cc2cc(-c3ccccc3)no2)c1=O 58369698 FJJBOZSHXBRNHL-UHFFFAOYSA-N 322.324 1.605 30 40 DDEB CSCC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 28690892 JXRYISAMDWBDNR-UHFFFAOYSA-N 303.431 1.956 30 40 DDEB COc1ncc(Cl)c(N(C)CCCc2n[nH]c(N)c2C#N)n1 95966329 YHEODYOBWHCSHB-UHFFFAOYSA-N 321.772 1.385 30 40 DDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1 408719262 KKGHCLDKMLVMFA-QUUMWKKASA-N 311.297 1.736 30 40 DDEB CC/N=C(/NCC)NCc1ccnc(N2CCN(CC)CC2)c1 195529791 XVKHHIJDBWHYKO-UHFFFAOYSA-N 318.469 1.299 30 40 DDEB Cc1cc(C#N)cc(C)c1OCC(=O)N(C)Cc1cnn(C)c1 96447966 SLYNFNZUGBWZDX-UHFFFAOYSA-N 312.373 1.946 30 40 DDEB COC[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O 252517027 ZAAOVXCKPQAKPW-BFHYXJOUSA-N 309.343 1.082 30 40 DDEB CS(=O)(=O)N[C@@H]1CCCN(c2ccc(C#N)c(Cl)c2)C1 131350956 HSWMHLBRJNXGHU-LLVKDONJSA-N 313.810 1.730 30 40 DDEB Oc1ccccc1/C=N\Nc1ncc(F)c(N2CCOCC2)n1 15008799 HUWDYOJFOOSSNI-NVMNQCDNSA-N 317.324 1.604 30 40 DDEB COc1ccc(OC)c(S(=O)(=O)N(CCC#N)CCC#N)c1 33598170 QFQYEDCUFDKKLN-UHFFFAOYSA-N 323.374 1.522 30 40 DDEB CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCc2ccco2)CC1 97001198 IJCDCBMSESMHQY-UHFFFAOYSA-N 322.409 1.690 30 40 DDEB COC(=O)c1ccc(F)c(NCC(=O)NC2(C#N)CCCC2)c1 44073970 XMIOIYBWQVEKTK-UHFFFAOYSA-N 319.336 1.977 30 40 DDEB CCCCN1C(=O)C(=O)N(Cc2ccc(C#N)cc2F)C1=O 10889941 GGWKBKULEQPYLJ-UHFFFAOYSA-N 303.293 1.788 30 40 DDEB CCOC(=O)C1(NC(=O)COc2ccccc2C#N)CCCC1 48301687 TZQWJHKLVHOUED-UHFFFAOYSA-N 316.357 1.929 30 40 DDEB Nc1ncnc(N/N=C/c2ccccc2[N+](=O)[O-])c1[N+](=O)[O-] 9086857 HPYRMECJWSBIQG-PJQLUOCWSA-N 303.238 1.321 30 40 DDEB C[C@H]1CCCC[C@@H]1NC(=O)CSc1ncc(C#N)c(N)n1 7046056 IPYFOFWJTGYPDX-ONGXEEELSA-N 305.407 1.717 30 40 DDEB COCCNC(=O)[C@H](CC(C)C)NC(=O)C#Cc1ccccc1 95440546 IGPXAQNWFQHMQH-INIZCTEOSA-N 316.401 1.332 30 40 DDEB N#CCN(C(=O)Cn1nnc(-c2ccsc2)n1)c1ccccc1 73697756 PAUKKSWDUXLQOU-UHFFFAOYSA-N 324.369 1.958 30 40 DDEB C#CCN1CCN([C@@H](C)C(=O)Nc2cc(F)ccc2C)CC1 89946535 CTPICKNYPAUGPV-AWEZNQCLSA-N 303.381 1.712 30 40 DDEB COC(CN1CCN([C@@H](C)c2cccc(C#N)c2)CC1)OC 225452520 PDUHNYXIVIMXMV-AWEZNQCLSA-N 303.406 1.856 30 40 DDEB N#Cc1nc(Cc2cccs2)oc1N1CCC(C(N)=O)CC1 98086588 VOIXLMOPAWVMAQ-UHFFFAOYSA-N 316.386 1.900 30 40 DDEB COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)ccc1O 17730840 BGCHSHHPXIQZRY-CYBMUJFWSA-N 302.286 1.209 30 40 DDEB CCN(CC#N)C(=O)[C@@H]1CCCC[C@H]1C(=O)N(CC)CC#N 161528045 QUQDPHCRIBGRTJ-ZIAGYGMSSA-N 304.394 1.537 30 40 DDEB COc1ccc([C@H]2[C@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 4179707 CRBTYCHNJPGQIV-HRCADAONSA-O 322.344 1.104 30 40 DDEB Cn1c(NCCCOC2CCCCC2)c(C#N)c(=O)n(C)c1=O 54368990 GVVHTKMAEXGPON-UHFFFAOYSA-N 320.393 1.107 30 40 DDEB N#Cc1ccnc(N2CCN(C[C@@H](O)c3ccccc3)CC2)c1 29447397 TVBOVNAQCVCLNT-QGZVFWFLSA-N 308.385 1.809 30 40 DDEB Cn1ccc(CN2CC[C@@H](CNc3ccc(C#N)cn3)C2)cc1=O 65475354 INFGASZGRTUBCU-INIZCTEOSA-N 323.400 1.586 30 40 DDEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(N)=O 5499266 OWOZEKISSCKXMD-UHFFFAOYSA-N 318.402 1.929 30 40 DDEB N#Cc1ccccc1S(=O)(=O)Nc1ccccc1C(N)=O 6507443 UNAOMJYMJZKTRE-UHFFFAOYSA-N 301.327 1.458 30 40 DDEB CCCCCCn1c(NN=C(C)C)nc2c1c(=O)[nH]c(=O)n2C 4713321 WBBVESPZCAVACT-UHFFFAOYSA-N 320.397 1.811 30 40 DDEB C=CCNC(=O)[C@H](C)Sc1nncn1-c1ccc(OC)nc1 69457496 URRZWBSAFODFHM-JTQLQIEISA-N 319.390 1.454 30 40 DDEB COc1c(C(=O)OC[C@H](C#N)Cc2ccco2)c(C)nn1C 95395847 NLUXKDNWFGPAKF-NSHDSACASA-N 303.318 1.869 30 40 DDEB C=CCNS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1 223467569 PPQIMDKZMDAPPM-UHFFFAOYSA-N 300.405 1.831 30 40 DDEB C=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cccc(F)c1 96184373 WTYDKZAFRFBEKO-LSDHHAIUSA-N 310.394 1.849 30 40 DDEB N#CC1(C#N)[C@@H](c2ccco2)N[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=O)N3 103000028 NCFNUHKADJSVFM-UTJXIGIESA-N 321.340 1.484 30 40 DDEB CN(C)C[C@H]1CCCCN1C(=O)CN(C)c1ccc(C#N)cn1 69922678 YMPQLKLFMSFEKJ-OAHLLOKOSA-N 315.421 1.332 30 40 DDEB C[C@H]1C[C@H]1C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 47460535 MGGGPQOHOMESHM-CMPLNLGQSA-N 300.362 1.728 30 40 DDEB O=C(O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F 3157333 WCZLMBODZIYIHR-UHFFFAOYSA-N 303.105 1.358 30 40 DDEB C=CCNC(=O)[C@@H](C)N1CCC(CN2C[C@H](C)O[C@H](C)C2)CC1 106647174 WTACTJNJMKXHHB-OWCLPIDISA-N 323.481 1.498 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 69416879 VJPDVNTXKSYYHD-UHFFFAOYSA-N 313.335 1.146 30 40 DDEB C=CCNC(=O)[C@@H](C)Sc1nncn1-c1ccc(OC)nc1 69457498 URRZWBSAFODFHM-SNVBAGLBSA-N 319.390 1.454 30 40 DDEB CCO[C@H]1C[C@H](O)C12CCN(C(=O)c1cc(C#N)c[nH]1)CC2 95406939 GSZQSTRXHDINOY-KBPBESRZSA-N 303.362 1.278 30 40 DDEB Cc1ccc(C#N)c(N2CCC[C@@H](C(=O)NC3(C#N)CC3)C2)n1 95405845 XIBYTFLANZWWKP-CQSZACIVSA-N 309.373 1.650 30 40 DDEB N#Cc1ccc(N2CCN(Cc3nc(C4CC4)no3)CC2)nc1 71821771 KSZUUKSXHMMIDV-UHFFFAOYSA-N 310.361 1.536 30 40 DDEB Cc1ccc2nc(C3=C(N)N(C[C@@H]4CCCO4)CC3=O)[nH]c2c1 5182878 DJMKNTJAXOOCIF-NSHDSACASA-N 312.373 1.562 30 40 DDEB COc1cc(C#N)ccc1OC(=O)CCNC(=O)c1ccco1 22368757 JJAFUYLILOBRII-UHFFFAOYSA-N 314.297 1.885 30 40 DDEB N#C[C@H](NC(=O)CNC(=O)NCc1ccco1)c1ccsc1 69669636 PBSUQPCWVIFFLT-LBPRGKRZSA-N 318.358 1.521 30 40 DDEB N#Cc1ccc(NC(=O)NCCc2nnc3ccccn23)cc1 45029660 YYEHINXFGJCHBL-UHFFFAOYSA-N 306.329 1.965 30 40 DDEB CC/N=C(/NCc1cc(CC)no1)N1CCN(C2CC2)C(=O)C1 97013793 WZAOGXGFORBOHT-UHFFFAOYSA-N 319.409 1.009 30 40 DDEB CCCNC(=O)CN/C(=N/C1CC1)NCc1ccccc1C 95397520 KQXJGNFTEKIYLV-UHFFFAOYSA-N 302.422 1.719 30 40 DDEB CN([C@]1(C#N)CCOC1)S(=O)(=O)c1cccc(F)c1F 95944053 YEVDEBXOIDHLGU-LBPRGKRZSA-N 302.302 1.268 30 40 DDEB C#CCN1CCN(C(=O)NC[C@H]2CCOc3ccccc32)CC1 89897211 YRZYHRLWEIQWTH-OAHLLOKOSA-N 313.401 1.513 30 40 DDEB N#C[C@]1(N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1 218503864 AXVTUVRXQHYXTB-PMPSAXMXSA-N 316.357 1.986 30 40 DDEB C=C(C)C(=O)OCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 72283910 PUOIRWDPECROBN-UHFFFAOYSA-N 324.245 1.779 30 40 DDEB Cc1nnn2c1COC[C@H](CNC(=O)c1cccc(C#N)c1)C2 96199344 JTLVAKDURPBRDU-CYBMUJFWSA-N 311.345 1.035 30 40 DDEB N#Cc1ccc(N2CCCN(C(=O)c3ccccc3)CC2)nc1N 522013340 FPDLZQYMQBYCNL-UHFFFAOYSA-N 321.384 1.888 30 40 DDEB N#Cc1cccc(Cl)c1N1CCO[C@@H](Cn2cncn2)C1 610280279 UFVYBOFWLVRAPD-GFCCVEGCSA-N 303.753 1.709 30 40 DDEB CCO/C(O)=C(\[N+]#N)C(=O)CN1C(=O)c2ccccc2C1=O 5807795 OULJBQPWQZMXTC-UHFFFAOYSA-O 302.266 1.468 30 40 DDEB CC(=O)OC[C@H]1O[C@@H](c2ccccc2)C/C(=N/O)[C@H]1OC(C)=O 5518427 DANCIJGQPXXCDT-XCMXETHISA-N 321.329 1.842 30 40 DDEB COc1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1 100421100 AZSRXCIPAHMXGJ-LBPRGKRZSA-N 314.341 1.777 30 40 DDEB COCc1ccccc1/C(O)=N/S(=O)(=O)N1CCCCC1 52793941 SNENZQRODZRKDZ-UHFFFAOYSA-N 312.391 1.868 30 40 DDEB CCOc1cc(/C=N/n2cnnc2)cc([N+](=O)[O-])c1OCC 6758657 PXSBZEVAHDJIMP-FRKPEAEDSA-N 305.294 1.866 30 40 DDEB C[C@H](C#N)CN(C)[C@@H](C(=O)N1CCOCC1)c1ccccc1 106830477 VEOXXHYTJXEWTP-GDBMZVCRSA-N 301.390 1.678 30 40 DDEB N#CCN(CC#N)C(=O)CNC(=O)NCc1ccc(Cl)cc1 66645071 AZAFYDAYJNNXJM-UHFFFAOYSA-N 319.752 1.015 30 40 DDEB C[C@@H](NC(=O)CSc1ncc(C#N)c(N)n1)c1ccccc1 4935409 XFUSCICBEJZKLO-SNVBAGLBSA-N 313.386 1.900 30 40 DDEB N#CCSc1nnc(N2CCOCC2)n1-c1ccccc1 8344762 FJTKYEKSWJTDHF-UHFFFAOYSA-N 301.375 1.720 30 40 DDEB C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@H]2CCCO2)cc1 8328570 DOHGBVPOWNUMAW-CYBMUJFWSA-N 324.402 1.060 30 40 DDEB C[C@H]1CN(Cc2cn3ccccc3c2C#N)CCN1C[C@@H](C)O 71877530 BLAPBLSRFUDYNE-LSDHHAIUSA-N 312.417 1.698 30 40 DDEB C=CCNC(=O)[C@@H](C)N1CCN(c2ccccc2[N+](=O)[O-])CC1 14923908 FDLGTULKNYVFEL-CYBMUJFWSA-N 318.377 1.408 30 40 DDEB C=CCn1nc2c(=O)n(-c3ccc(OCC)cc3)ccn2c1=O 1888910402 ZPJBLYDYBACLBQ-UHFFFAOYSA-N 312.329 1.232 30 40 DDEB N#CCNC(=O)CN1CCCCC[C@@H]1C[C@@H](O)c1ccccc1 79051996 AMATVOAFTZTLCY-IAGOWNOFSA-N 315.417 1.994 30 40 DDEB C[C@@H](C(=O)NC1CC1)N1CCN(Cc2cccc(C#N)c2)CC1 24243340 RUQAYZJOJICHFE-AWEZNQCLSA-N 312.417 1.343 30 40 DDEB CCN1CCC[C@H]1CN1CC(=O)C(c2nc(C)c(C)s2)=C1N 13690300 DWGGNLPSJSSYIE-LBPRGKRZSA-N 320.462 1.756 30 40 DDEB N#C[C@@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)[C@H]1CCOC1 95399357 DMKDHOQREIEEIA-GXFFZTMASA-N 315.308 1.065 30 40 DDEB CC(=O)NCCCN/C(=N/C1CC1)NCc1ccc(F)cc1 73547090 LGTYUZKJFVKJBJ-UHFFFAOYSA-N 306.385 1.550 30 40 DDEB CCOC(=O)C/C(N)=N\Nc1ccc(Cl)cc1[N+](=O)[O-] 16682254 VYONBWWBRHUTHT-UHFFFAOYSA-N 300.702 1.886 30 40 DDEB CN(C(=O)c1cccc(F)c1)C1CN(c2nccnc2C#N)C1 1775973681 QLACTNCYYKEYRR-UHFFFAOYSA-N 311.320 1.448 30 40 DDEB C=CCNC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 6182690 YXDGWXMGGQSUJW-UHFFFAOYSA-N 302.783 1.408 30 40 DDEB NS(=O)(=O)c1ccc(C/N=C/c2ccc([N+](=O)[O-])cc2)cc1 1225906 JMVPTEKYYMKVFR-CXUHLZMHSA-N 319.342 1.861 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)NCc3cccnc3)CC2)c1 43644090 SGKPNEINBQGFOS-UHFFFAOYSA-N 322.372 1.380 30 40 DDEB COc1ccc([C@@H]2N/C(=N\[N+](=O)[O-])NC(C)=C2C(C)=O)cc1 108017191 CDFRRWOYWGDTOY-ZDUSSCGKSA-N 304.306 1.340 30 40 DDEB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCC#N)cc1 6104154 CUVMNMFWGAUHSG-LBPRGKRZSA-N 322.386 1.930 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1ccc(Cl)cc1 65624377 MKBRYRZGWHCTAF-UHFFFAOYSA-N 302.783 1.891 30 40 DDEB C[C@H](OC(=O)C1=COCCO1)C(=O)Nc1ccc(C#N)cc1 4871293 HSAJQNGRHSQCDN-JTQLQIEISA-N 302.286 1.317 30 40 DDEB N/C(=N\Cc1ccccn1)NCCc1ccc2c(c1)OCCO2 72272389 BOXHZQRDABEHGC-UHFFFAOYSA-N 312.373 1.500 30 40 DDEB Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)N2CCNC2=O)n1 7187966 NDFFCBQJBAZLEI-JTQLQIEISA-N 304.375 1.603 30 40 DDEB C/C(C[C@@H]1C[C@H](COCC(C)C)OC1=O)=N\NC(N)=S 8830054 XKPAFYQXOQSFOP-SCVIVROUSA-N 301.412 1.190 30 40 DDEB CN(CC(=O)N1CCO[C@@H]2CCC[C@@H]21)c1ccc(C#N)cn1 71827078 CGAWOWHJOZFGOV-UONOGXRCSA-N 300.362 1.169 30 40 DDEB COCCN(CCC#N)C(=O)c1cccc(S(C)(=O)=O)c1 71140988 VXUPBGBKCSPGHW-UHFFFAOYSA-N 310.375 1.092 30 40 DDEB O=C1C(c2ccccc2)=C(O)[C@@](O)(C(=O)c2ccccc2)[C@H]1O 1549184262 NUYFXLHCULYYAG-ROUUACIJSA-N 310.305 1.513 30 40 DDEB COc1ccccc1[C@@H]1[C@@H](C#N)C(=O)NC(=O)[C@@H]1[n+]1ccccc1 5017830 GVAIGTJKDAOBME-FVQBIDKESA-O 322.344 1.104 30 40 DDEB C=CCNC(=S)N/C=C(\C(C)=O)C(=O)Nc1ccccc1 16958448 KYWWMBVTVBBBMT-JLHYYAGUSA-N 303.387 1.748 30 40 DDEB N#Cc1cccc(NC(=O)NCCCCN2CCOCC2)c1 47706175 PWKHYSOFYGWMDY-UHFFFAOYSA-N 302.378 1.792 30 40 DDEB COc1ccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1O 3582090 MJFBBCSMLFBFJO-UJAVWCLSSA-N 302.282 1.629 30 40 DDEB O=C1NC(=O)C(=NNc2ccc(SC(F)F)cc2)C(=O)N1 6414966 XDEBEPFCNUPUOP-UHFFFAOYSA-N 314.273 1.135 30 40 DDEB O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc2ccccc2c1 19319379 SXRVHCMJTYIFHH-UHFFFAOYSA-N 309.393 1.531 30 40 DDEB N#Cc1ccsc1NC(=O)CCN1CCc2cncnc2C1 69564927 ZYKUOFYUEKWMKM-UHFFFAOYSA-N 313.386 1.797 30 40 DDEB C=C1C[C@@H](C(=O)OCC)C[C@@]1(C(=O)OCC)S(=O)(=O)CC 96532349 ZEPKOXMVTFNPIX-BXUZGUMPSA-N 318.391 1.252 30 40 DDEB C=CCO[C@@H]1C[C@H]2CN(C(=O)c3cccc(F)c3)CCN2C1 96183242 AWGXQLKBNDOWAO-JKSUJKDBSA-N 304.365 1.927 30 40 DDEB C=CCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(F)cc3)CCN2C1 96183239 DKAMUXJVQAXJCZ-JKSUJKDBSA-N 304.365 1.927 30 40 DDEB C#Cc1cccc(N(C)S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 96414227 NZOFHFZMGAPJKB-BETUJISGSA-N 308.403 1.458 30 40 DDEB COCCNc1ccc(CNC(=O)c2ccc(C#N)cn2)cc1 96410536 XJUDHUZHLPUOEP-UHFFFAOYSA-N 310.357 1.942 30 40 DDEB CNS(=O)(=O)C[C@@H]1CCCN1c1ccc(C#N)c(Cl)c1 96455843 BCVIOUNNILHJHA-LBPRGKRZSA-N 313.810 1.730 30 40 DDEB N#Cc1ccc([C@H]2NC(=O)c3ccccc3N2CC(N)=O)cc1 12823478 AJMARSCMMMXDSG-INIZCTEOSA-N 306.325 1.292 30 40 DDEB COc1cc(C(=O)Cn2cnc(C#N)n2)ccc1OC(F)F 14143679 OODNJHAEFOFTSI-UHFFFAOYSA-N 308.244 1.643 30 40 DDEB COC(=O)/C(=N/NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F 15188620 UCJLSGHXLQYSRY-DHDCSXOGSA-N 324.280 1.365 30 40 DDEB Cc1cc(=O)[nH]c(NN[C@H](C#N)c2ccc([N+](=O)[O-])cc2)n1 17219209 PTBDVVMAPRZZJE-LLVKDONJSA-N 300.278 1.168 30 40 DDEB C=CCn1c(=N)c(C(=O)OC)cc2c(=O)n3cc(C)ccc3nc21 100627423 YJRYINMMOMWZGY-UHFFFAOYSA-N 324.340 1.410 30 40 DDEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(CCc2ccncc2)C1=O 58313073 KPZXEQPMZINHEI-GOSISDBHSA-N 320.352 1.963 30 40 DDEB C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCCO2)cc1 8328569 DOHGBVPOWNUMAW-ZDUSSCGKSA-N 324.402 1.060 30 40 DDEB COc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCO3)cc1 4349978 YFUKEEFTECPRLK-UHFFFAOYSA-N 314.297 1.901 30 40 DDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1 5272549 KSTPRUZYANBWIB-ULNCKAKWSA-N 324.427 1.616 30 40 DDEB COC(=O)C1CCN(CCC(=O)Nc2sccc2C#N)CC1 14231075 AQWVIIIDIGFLIN-UHFFFAOYSA-N 321.402 1.833 30 40 DDEB N#Cc1ccc(N2CCC[C@H](CS(N)(=O)=O)C2)cc1Cl 75051266 YAWSWMZDNQROBI-JTQLQIEISA-N 313.810 1.717 30 40 DDEB C=CCNC(=O)C1CCN(c2nc(C)cc(OCC)n2)CC1 35315758 FJQNADVUZOJTAE-UHFFFAOYSA-N 304.394 1.702 30 40 DDEB O=C1Nc2ccccc2/C1=N/NS(=O)(=O)c1ccccc1 13304080 RRGHCXKLRNCDDA-UHFFFAOYSA-N 301.327 1.321 30 40 DDEB COC(=O)C1=C(N)c2c(F)cccc2[C@]1(C#N)c1cccn1C 4002558 CBKMMXIQQHIWAB-QGZVFWFLSA-N 311.316 1.830 30 40 DDEB CCOc1ccc(CC(=O)OCCn2ncc(C#N)c2N)cc1 65530900 LRCNOMOLMLMVGF-UHFFFAOYSA-N 314.345 1.522 30 40 DDEB N#C[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)NC12CCCC2 9225351 JWDVCYOQYAXGQQ-OAHLLOKOSA-N 308.385 1.983 30 40 DDEB CC(C)c1n[nH]c([C@@H]2CN(C(=O)C3(C#N)CCC3)CCO2)n1 84630799 JUGIKPQBKKAROC-NSHDSACASA-N 303.366 1.522 30 40 DDEB N#Cc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2N)cc1 95939650 OWYNWBSHKHXKST-UHFFFAOYSA-N 318.314 1.849 30 40 DDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCCC 408708530 JNDRDGAWJBXUIF-UHFFFAOYSA-N 303.362 1.457 30 40 DDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc2ncccc2c1 548234994 VHUSCCKIBSDTIY-UHFFFAOYSA-N 306.343 1.496 30 40 DDEB CC(=O)N1CCC(=NOC(=O)c2cccc([N+](=O)[O-])c2)CC1 408609835 PAOLNGLKJMYWNC-UHFFFAOYSA-N 305.290 1.750 30 40 DDEB N#CC1(C(=O)N2C[C@@H]3CCN(Cc4cccnc4)C(=O)[C@H]3C2)CC1 96082012 ZYCIPKIJDFXILP-GJZGRUSLSA-N 324.384 1.192 30 40 DDEB C=CCN1CC[C@H](N(C)S(=O)(=O)c2ccc(OC)cc2)C1=O 281532912 MUISMDYQYTYJJE-AWEZNQCLSA-N 324.402 1.103 30 40 DDEB COC(=O)[C@@H](C#N)[C@](C#N)(C(=O)OC)[C@@H]1CCCCCCC1=O 85409298 LHCMXSTVBVFKTQ-XHBSWPGZSA-N 320.345 1.522 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1 18084674 UAWKJTPTJPWSJQ-CYBMUJFWSA-N 320.301 1.262 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)[C@H]3CCCO3)CC2)c(F)c1 69416487 XBQJIJSDTXRVBB-OAHLLOKOSA-N 303.337 1.525 30 40 DDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)CC2CCC2)CC1 91576013 VGLBZCIILOOCRA-MRXNPFEDSA-N 306.454 1.411 30 40 DDEB CCOC(=O)[C@H](CS)NC(=O)[C@H](C)Cn1cc(Cl)cn1 6739813 QUQMAJDHWWNPKU-SCZZXKLOSA-N 319.814 1.150 30 40 DDEB N#CC1(NC(=O)CN2CCC(c3cc[nH]n3)CC2)CCCCC1 58218595 SNPJJCVXIRRDAD-UHFFFAOYSA-N 315.421 1.932 30 40 DDEB COc1ccc2nc(N3CCN(C(C)=O)CC3)c(C#N)cc2c1 20142949 ANRLZFBCQBIPEM-UHFFFAOYSA-N 310.357 1.784 30 40 DDEB Cc1oc(NC(=O)CN2CCn3c(C)nnc3C2)c(C#N)c1C 69456865 CIKJXQWEFIGWAH-UHFFFAOYSA-N 314.349 1.122 30 40 DDEB C=CCN1CCOC[C@@]2(C1)CN(Cc1ccccn1)CCO2 96049795 ZXTBQPDGCPYPBS-QGZVFWFLSA-N 303.406 1.171 30 40 DDEB Cn1nc2c(cc1=O)CN(Cc1cn3ccccc3c1C#N)CC2 72302325 NRYKTXVCQMJWDA-UHFFFAOYSA-N 319.368 1.463 30 40 DDEB COc1ccc(/C=N/n2cncn2)cc1CN1CCOCC1 522445 ZQVLJZOSRALCGU-RQZCQDPDSA-N 301.350 1.001 30 40 DDEB O=C(O)CC/C(=N/Nc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O 4280451 ZVEIPQJMMWHBQQ-QPEQYQDCSA-N 315.669 1.966 30 40 DDEB Cc1cn2nc(N3CCN(c4ccc(C#N)cn4)CC3)ccc2n1 1888888087 XZPDSNURBMZVLA-UHFFFAOYSA-N 319.372 1.631 30 40 DDEB C=CCn1c(=N)c(C(=O)OC)cc2c(=O)n3ccccc3nc21 100809951 LDEUTHZUSDFMCK-UHFFFAOYSA-N 310.313 1.101 30 40 DDEB NC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc2c(c1)OCO2 100812146 VQFACJZXXBTTEP-RGEXLXHISA-N 323.312 1.502 30 40 DDEB C#CCNC(=O)CNC(=O)[C@@H](C)Oc1ccc(F)cc1Cl 79044963 KEOONUSHMYYJOU-SECBINFHSA-N 312.728 1.112 30 40 DDEB C=CCN1CCC(NC(=O)N(C)C[C@H]2CCCC[C@H]2O)CC1 96499763 VGMZGRFACXBPKE-GDBMZVCRSA-N 309.454 1.829 30 40 DDEB C=CCNc1nnc(S[C@@H](C(=O)NC(N)=O)C(C)C)s1 5784240 CXTWAHIQWGPIPQ-SSDOTTSWSA-N 315.424 1.448 30 40 DDEB N#Cc1ccc(CNC(=O)NCC(=O)N2CCCC2)c(F)c1 71858793 MXZFMNMFZKJBAR-UHFFFAOYSA-N 304.325 1.119 30 40 DDEB N#CCCN(Cc1ccco1)C(=O)CN1CCn2ccnc2C1 97201497 YNSWLZDPASUTLR-UHFFFAOYSA-N 313.361 1.234 30 40 DDEB CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)C[C@H](C)C#N 49982102 UPSATANNXRMKSW-GFCCVEGCSA-N 303.362 1.893 30 40 DDEB C=CCOC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)C1CC1)C2 96056939 NNHOPHWENXLQQW-GJZGRUSLSA-N 315.435 1.552 30 40 DDEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1O 254704080 GGDMZZQDJVHGNY-LWWSYDQCSA-N 312.325 1.542 30 40 DDEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C\c2ccco2)cc1 16892451 HOQVVEPRSODADI-ZROIWOOFSA-N 307.331 1.550 30 40 DDEB N#Cc1cc(F)ccc1S(=O)(=O)N[C@H]1CCCn2ncnc21 97020737 TXEJJLABXPRPNY-NSHDSACASA-N 321.337 1.102 30 40 DDEB N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](N)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 103262678 QGJUIPDUBHWZPV-SHLIUXPKSA-N 315.417 1.158 30 40 DDEB in-vitro Cc1ccc(C#N)cc1NC(=O)N[C@@H](C)CN1CCOCC1 58452410 HGFDFNDSWJLCIN-ZDUSSCGKSA-N 302.378 1.709 30 40 DDEB CN1CCc2c(C#N)c(NCCN)nc(N3CCCCC3)c2C1 18142821 NVORCBIJHITTJJ-UHFFFAOYSA-N 314.437 1.302 30 40 DDEB C=CCn1c(C)cc(C(=O)COC(=O)c2nccnc2N)c1C 3569639 CIQDIWMUKCFLKV-UHFFFAOYSA-N 314.345 1.703 30 40 DDEB Cc1cc([N+](=O)[O-])cnc1N1CCN(c2cc(C#N)ccn2)CC1 69770890 WHHMWRFEWKJUHR-UHFFFAOYSA-N 324.344 1.892 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@@H]1CN1CCCCC1 69078516 UAJBDOAPTJWWDD-SJLPKXTDSA-N 320.481 1.991 30 40 DDEB C=CCOc1ccc(C(=O)N(CCOC)CC(=O)OC)cc1 95397102 GAVQWISZHNTVIM-UHFFFAOYSA-N 307.346 1.513 30 40 DDEB COC(=O)COc1ccc(/C=N/N2C(=O)CSC2=S)cc1 409348240 RWCXAQHPDSZIHH-MKMNVTDBSA-N 324.383 1.433 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)NC[C@H]2CCCC[C@H]2O)c1 77939766 VBXXEAPAPWLIQZ-UKRRQHHQSA-N 300.358 1.274 30 40 DDEB C=C(C)CN1CCC(NC(=O)NCCCn2ccnc2C)CC1 78602460 BPTYCKILPBEYIC-UHFFFAOYSA-N 319.453 1.921 30 40 DDEB C=C1C[C@H](C(=O)OCC)C[C@@]1(C(=O)OCC)S(=O)(=O)CC 96532351 ZEPKOXMVTFNPIX-SMDDNHRTSA-N 318.391 1.252 30 40 DDEB CCCC[C@@H](C(=O)O)[n+]1ccc(CCS(=O)(=O)O)cc1 3155262 FNTHWJVWHSZXNU-LBPRGKRZSA-O 302.372 1.220 30 40 DDEB C[C@H](CC#N)NC(=O)c1ccc2c(=O)n(C)c(S)nc2c1 104088203 YPYRTEFICMFGFB-MRVPVSSYSA-N 302.359 1.254 30 40 DDEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC(C(=O)O)CC1 72280271 OMGTUOWSOPSESP-LLVKDONJSA-N 302.330 1.649 30 40 DDEB COc1ccc(CN2C(=O)Cc3c2nc(N)c(C#N)c3N)cc1 25638913 YITRQLDEWGZJBN-UHFFFAOYSA-N 309.329 1.216 30 40 DDEB N#Cc1cccc(CNC(=O)c2ccc3c(c2)OCC(=O)N3)c1 44908883 UAWUVQPEXBTXHO-UHFFFAOYSA-N 307.309 1.819 30 40 DDEB COc1ccccc1OCC(=O)O/N=C(\N)c1ccccn1 18093475 UCXTVJCEDRCTCT-UHFFFAOYSA-N 301.302 1.333 30 40 DDEB CC(C)(C)[C@H](O)CN1CCN(C(=O)c2cccc(C#N)c2)CC1 69899649 MYSBPZNGBYIKTA-MRXNPFEDSA-N 315.417 1.723 30 40 DDEB C=C(C)CN/C(N)=N/Cc1ccc(CN2CCCC2=O)cc1 69808971 HDMJIQBKRBQBAE-UHFFFAOYSA-N 300.406 1.789 30 40 DDEB Cn1c(N)c2c(=O)n(C)c(-c3ccccc3)cc2c(C#N)c1=O 68754832 GVZJQYDNLRIDHF-UHFFFAOYSA-N 306.325 1.358 30 40 DDEB C#CCNC(=O)N1CCC[C@H](c2n[nH]c(-c3ccccc3)n2)C1 96501819 LOOYUBXELXBTNU-AWEZNQCLSA-N 309.373 1.994 30 40 DDEB CN(CC#N)S(=O)(=O)c1ccc(F)c(Br)c1 95939308 NBGOFZKZEQQLOE-UHFFFAOYSA-N 307.144 1.732 30 40 DDEB Cc1cc2ncc(/C(O)=N/C[C@H](C)c3nncn3C)c(C)n2n1 329268296 DQYQOMZLCVJDJL-VIFPVBQESA-N 313.365 1.583 30 40 DDEB CN(C(=O)C(F)(F)F)c1ccc(N2CCOCC2)c(C#N)c1 226280205 DBCWGVYROIHRRF-UHFFFAOYSA-N 313.279 1.920 30 40 DDEB CN(C(=O)c1cccc(NS(C)(=O)=O)c1)C1(C#N)CCC1 65479072 QMVZYTRBNKEODL-UHFFFAOYSA-N 307.375 1.576 30 40 DDEB CNC(=S)N/N=C(\C)CCC/C(C)=N/NC(=S)NC 17020380 IBBJVLJKTNANGK-VOMDNODZSA-N 302.473 1.096 30 40 DDEB C=CCN1C(=O)C[C@@H](N2CCN(Cc3ccccc3)CC2)C1=O 19363335 DVCSTBIXRIGUML-MRXNPFEDSA-N 313.401 1.118 30 40 DDEB CN1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O 5659780 LLNPSEYXFKMOKA-ASPXRTSYSA-N 317.344 1.862 30 40 DDEB CN(C(=O)C(C)(C)C)[C@H]1CCCN(c2nccnc2C#N)C1 2087126120 JAOVBBJGBFKWIR-LBPRGKRZSA-N 301.394 1.822 30 40 DDEB C#CCOc1ccc(CCNC(=O)[C@@H]2CC(=O)N(CC)C2)cc1 69381520 RJOKNVXISJDVCK-OAHLLOKOSA-N 314.385 1.226 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)Nc3nncs3)CC2)c1 43129868 RHUIWGJQORNOLN-UHFFFAOYSA-N 315.362 1.159 30 40 DDEB C=CCN(Cc1cccs1)C(=O)CN1CC[C@H](C(N)=O)C1 48041794 MZPOKDKZWKPUIV-LBPRGKRZSA-N 307.419 1.070 30 40 DDEB C[C@@H]1CN(C(C)(C)C/N=C(\N)NCc2ccco2)C[C@@H](C)O1 65503108 SXLCTBVODLRAEE-CHWSQXEVSA-N 308.426 1.572 30 40 DDEB COC[C@@H](C)N/C(=N/CCc1ccc(OC)cc1)NCCCO 89901582 RJCKHVNNALLEPP-CQSZACIVSA-N 323.437 1.190 30 40 DDEB C=CCOCc1cncc2c1CCN(C(=O)[C@H]1CCCO1)C2 306142550 XCUMHMHDTYLCCO-MRXNPFEDSA-N 302.374 1.848 30 40 DDEB C=CCNC(=O)N(C)C1CCN(c2cc(C)nc(C)n2)CC1 78602725 RJPLDRMOLZZUKI-UHFFFAOYSA-N 303.410 1.890 30 40 DDEB COCCN1CC[C@@H](NC(=O)NCc2cc(C#N)ccc2F)C1 96440583 QHBGEAGYTJGQHB-CQSZACIVSA-N 320.368 1.217 30 40 DDEB COc1ccc(/C=N/Nc2cn[nH]c(=O)c2Cl)c(OC)c1 17027513 SJTKCHOHVWCUJV-GIDUJCDVSA-N 308.725 1.887 30 40 DDEB N#Cc1ccccc1NC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 245204325 URWYBSBZVOKTNR-DPDCMNJDSA-N 321.336 1.304 30 40 DDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(OC)c1 18284092 ICKDBUYPBMABJL-AWEZNQCLSA-N 305.330 1.626 30 40 DDEB N#Cc1ccc(S(=O)(=O)CCn2cc([N+](=O)[O-])cn2)cc1 79001418 XEUSMYPDBJFVGM-UHFFFAOYSA-N 306.303 1.137 30 40 DDEB CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 1016699 GQVQMJUREKNIGI-UHFFFAOYSA-N 313.346 1.953 30 40 DDEB CCOc1cc(C#N)ccc1OC(=O)CN1CSCC1=O 43004825 XWPNFUMBMOIXII-UHFFFAOYSA-N 306.343 1.395 30 40 DDEB COc1ccccc1CN/C(N)=N/C[C@@H](O)c1cccc(F)c1 72272530 CYZAENLVZAINNA-OAHLLOKOSA-N 317.364 1.972 30 40 DDEB CCC(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 48287565 ULWXECFENNLTJT-UHFFFAOYSA-N 302.334 1.961 30 40 DDEB Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N[C@H](C)C(C)C 48252303 AXMGNBMWKGAOPD-SECBINFHSA-N 301.350 1.318 30 40 DDEB C#CCNC(=O)CSc1nnnn1-c1ccc(Cl)cc1 10882735 PBZSLVSVVLBYRO-UHFFFAOYSA-N 307.766 1.157 30 40 DDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN[C@H](C)C(C)(C)C)CC1 91620638 HSUGPGVZQRDVBC-HUUCEWRRSA-N 308.470 1.703 30 40 DDEB C=CCn1c(S[C@@H]2CCOC2=O)nnc1-c1ccncc1 6908171 RHLGQGBYFXXZJW-LLVKDONJSA-N 302.359 1.934 30 40 DDEB O=C(/N=C1\NCCS1)[C@@H]1CCCN1C(=O)Cc1ccccc1 67475981 CLQNMYZMKYIXQW-ZDUSSCGKSA-N 317.414 1.439 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)CN1CCC[C@@H](N2CCCC2)C1 195530715 OQASWNIAKYPRDG-HZPDHXFCSA-N 306.454 1.555 30 40 DDEB N#Cc1ccc(CN2CC[C@@H](NC(=O)c3ccccn3)C2=O)cc1 192133937 QAZKHDCXZWTPQD-MRXNPFEDSA-N 320.352 1.484 30 40 DDEB CC/N=C(/NCC)NCc1ccccc1S(=O)(=O)N(C)C 97199631 MJYJQDFYQPMGHS-UHFFFAOYSA-N 312.439 1.012 30 40 DDEB COC(=O)/C(C(C)=O)=C(/OC(C)=O)c1ccc(OC)c(OC)c1 17174813 KJIVJFRJSQQQAE-CCEZHUSRSA-N 322.313 1.740 30 40 DDEB Cc1ccc([C@@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 4180910 BRCBDFVVQDFCLW-BZUAXINKSA-O 306.345 1.404 30 40 DDEB CCc1cc(N2CCN(c3cc(C#N)ccn3)CC2)nc(C)n1 272902164 PTKUJRFCPSODRB-UHFFFAOYSA-N 308.389 1.941 30 40 DDEB Cn1cc(CN2CCCN(C(=O)c3ccc(C#N)cc3)CC2)cn1 69458911 WQLGJZYEPAWDIG-UHFFFAOYSA-N 323.400 1.640 30 40 DDEB CCn1nc2c(cc1=O)CN(CCOc1ccccc1C#N)CC2 76064480 QVJQHZYLOUFNAY-UHFFFAOYSA-N 324.384 1.572 30 40 DDEB CCN(CC)C(=O)CN1CCN(Cc2ccccc2C#N)CC1 53432590 ZBZRQTXYQRJNBM-UHFFFAOYSA-N 314.433 1.544 30 40 DDEB COc1ccc(C(=O)N2CCN([C@H](C)CC#N)CC2)c(OC)c1 53641638 DPNYBSHJCRPUJY-CYBMUJFWSA-N 317.389 1.764 30 40 DDEB C=CCNC(=O)[C@@H](C)N1CCN(C(=O)c2ccccc2)CC1 27535960 DZCHDGVPOUYLJQ-CQSZACIVSA-N 301.390 1.135 30 40 DDEB O=C(NCC#Cc1ccccc1)[C@H]1CCCN(c2ncccn2)C1 44577626 SUOOQHXDOBBYSA-KRWDZBQOSA-N 320.396 1.861 30 40 DDEB COC[C@@H](C)N/C(N)=N/C[C@H]1CCN(c2ccccc2OC)C1 72272556 OERJUZNQVDISLE-ZIAGYGMSSA-N 320.437 1.461 30 40 DDEB N#Cc1ccc(CCC(=O)N2CCC[C@@H](n3cncn3)C2)cc1 72234782 LCLKYYQVCHSBBH-MRXNPFEDSA-N 309.373 1.946 30 40 DDEB CCN1C/C(=C/c2cnn(C)c2)C(=O)/C(=C/c2cnn(C)c2)C1 58294922 IZOVAIDEPIKHKI-OPCYYNASSA-N 311.389 1.525 30 40 DDEB N#Cc1ccc(OCCOC(=O)c2ccc3nncn3c2)cc1 58442067 AECGUVJQEWVCNQ-UHFFFAOYSA-N 308.297 1.837 30 40 DDEB CC(=O)Nc1ccc(OCC(=O)N[C@@](C)(C#N)C2CC2)cc1 4349846 IQFQSOGULRBYSX-INIZCTEOSA-N 301.346 1.832 30 40 DDEB CN1CCO[C@H](CNCc2cccc(OCCCC#N)c2)C1 69815170 IJPCWGCTESDPOL-QGZVFWFLSA-N 303.406 1.789 30 40 DDEB CCN(Cc1ccc(Cl)s1)C(=O)Cn1cnc(C#N)n1 14144122 BFWHHYPQVNDVDU-UHFFFAOYSA-N 309.782 1.913 30 40 DDEB N#C[C@@H]1C[C@@H]2C[C@H]2N1C(=O)[C@H](N)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 253738275 QGJUIPDUBHWZPV-KHEUPBQJSA-N 315.417 1.158 30 40 DDEB in-vitro CS(=O)(=O)/N=C(\O)c1nnn(-c2ccccc2)c1C1CC1 71850157 SOCRYWKHSOCHCA-UHFFFAOYSA-N 306.347 1.409 30 40 DDEB CCCCN/C(=N/C)NCc1cccnc1N1CCN(C)CC1 73013002 YYVBJWIGUHNXDA-UHFFFAOYSA-N 318.469 1.299 30 40 DDEB C=C(C)CNC(=S)NCc1ccc(N2CCNC(=O)C2)cc1 41747537 RZFRYYAJVIWGJM-UHFFFAOYSA-N 318.446 1.163 30 40 DDEB Cc1c(NCC(=O)N[C@@](C)(C#N)C2CC2)cccc1C(N)=O 55839485 BYJDPYKUCMFGNI-INIZCTEOSA-N 300.362 1.314 30 40 DDEB Cc1cc(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)on1 58193634 FESXUHSRPPFLQG-UHFFFAOYSA-N 311.345 1.649 30 40 DDEB C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OC 8394322 FKMUGKVWBNAQIW-INIZCTEOSA-N 300.314 1.325 30 40 DDEB COc1cc(C#N)ccc1OCCCC(=O)NCC[S@@](C)=O 69590925 XFBKQROHDDQIPJ-QFIPXVFZSA-N 324.402 1.221 30 40 DDEB C[C@@H](NC(N)=O)C(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1 66397161 DZCNBDLZCZCDEJ-MFKMUULPSA-N 302.378 1.722 30 40 DDEB Cc1cc(C#N)ccc1S(=O)(=O)Nc1nc(C(C)C)nn1C 72294347 OSZZOOZIZSAUKA-UHFFFAOYSA-N 319.390 1.919 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H]1CCCN1C 71830039 VILJZROQTAOBSO-ZDUSSCGKSA-N 316.405 1.006 30 40 DDEB N#Cc1cccc(OCCCN2CCC[C@@H](CC(N)=O)C2)c1 95418522 JHCGFCFZDYXXKE-HNNXBMFYSA-N 301.390 1.915 30 40 DDEB C#CCCN1CCN(C(=O)c2ccc(-c3nc(C)n[nH]3)cc2)CC1 73228542 TVUUTSXPJLYMMQ-UHFFFAOYSA-N 323.400 1.561 30 40 DDEB COc1cc([C@@H]2NC(=NC#N)NC(C)=C2C(C)=O)ccc1O 408730514 HDGXTZNMAITGLJ-AWEZNQCLSA-N 300.318 1.335 30 40 DDEB CNC(=O)CNC(=O)c1cc(C2CC2)nc(SC)c1C#N 25602912 BICFKSLOGBLMPP-UHFFFAOYSA-N 304.375 1.028 30 40 DDEB N#CC1(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)CCCCC1 7047859 BMXIOWXAURWISW-UHFFFAOYSA-N 318.377 1.194 30 40 DDEB C#CCNC(=O)CN1CCC[C@@H]1c1ccc(OC)cc1OC 7741923 VMGRVQJMMHMRES-OAHLLOKOSA-N 302.374 1.590 30 40 DDEB O=S1(=O)CC[C@@H](/C(O)=N/c2nc(-c3ccccc3F)n[nH]2)C1 71890765 LBOFMAOXUZDWNK-MRVPVSSYSA-N 324.337 1.634 30 40 DDEB N#Cc1ccnc(N2CCN(Cn3cc(Cl)cn3)CC2)c1 71826798 NXLWWRPAXHASCK-UHFFFAOYSA-N 302.769 1.583 30 40 DDEB CN(CC(=O)N1CCC[C@H](c2ccn[nH]2)C1)c1ccc(C#N)cn1 72282908 KGGXVZGLDFQKAX-AWEZNQCLSA-N 324.388 1.519 30 40 DDEB N#Cc1cc(F)ccc1CN1CCC(CS(N)(=O)=O)CC1 89992316 NAIPUPMAKCBHCB-UHFFFAOYSA-N 311.382 1.198 30 40 DDEB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(C#N)C(=O)O)cc1 218386676 CXLBQDBPTAMHHR-IPYPFGDCSA-N 307.371 1.744 30 40 DDEB O/C(=N/Cc1nc(Cn2cccn2)no1)NC1CCCCC1 329336820 MCGRKUZFGBIEHP-UHFFFAOYSA-N 304.354 1.651 30 40 DDEB CS(=O)(=O)OC[C@@H]1CCN(C(=O)OCc2ccccc2)C1 98181631 CKSDZCLLZFZOLI-CYBMUJFWSA-N 313.375 1.621 30 40 DDEB C=CCN1CCN(C)C2(CCN(Cc3ccco3)CC2)C1=O 96230076 TWKXLRGQHUHDNK-UHFFFAOYSA-N 303.406 1.574 30 40 DDEB N#Cc1cc2c(nc1NCC1(C(N)=O)CCOCC1)CCCC2 91483200 AQTYUENOOWAKKS-UHFFFAOYSA-N 314.389 1.526 30 40 DDEB C[C@@H]1CN(CCOc2ccc(C#N)cc2)C[C@H]1N1CCOCC1 241409077 NEKRUBZXDMHRFW-CRAIPNDOSA-N 315.417 1.590 30 40 DDEB Cc1cc(N2CCN(c3ncccc3C#N)CC2)nc(N(C)C)n1 1888843763 JJJRQHWSPYEEHN-UHFFFAOYSA-N 323.404 1.444 30 40 DDEB C=CCn1ccc2c(OCC(=O)NCCOC)cccc2c1=O 4584260 WVZYREFMYYFWHY-UHFFFAOYSA-N 316.357 1.329 30 40 DDEB O=[N+]([O-])c1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1 32561923 UWKNTTUNLKIASF-UVTDQMKNSA-N 305.315 1.907 30 40 DDEB N#CCc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1 7817406 JYDNHLOOLMOPNA-UHFFFAOYSA-N 302.286 1.123 30 40 DDEB Cc1nnc(NC[C@H](C(C)C)N2CCOCC2)c(C#N)c1C 24056167 UDDZOEYLPOASEG-OAHLLOKOSA-N 303.410 1.734 30 40 DDEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]3[C@H](CS3(=O)=O)[C@H]2C)cc1 100970675 RVHXYNICLHTVQW-XEZLXBQYSA-N 316.400 1.132 30 40 DDEB N#Cc1c(F)cccc1N1CCN(C(=O)Nc2cn[nH]c2)CC1 58267017 LEQCFLGYSJQFAD-UHFFFAOYSA-N 314.324 1.775 30 40 DDEB CNC(=O)c1ccc(NC(=O)CNc2ccc(C#N)cc2)cc1 11155711 KZMRQNCLZMQPMT-UHFFFAOYSA-N 308.341 1.968 30 40 DDEB CCc1noc([C@@H](C)N2CCN(C[C@@H](C#N)CCC#N)CC2)n1 69897583 FCMJNGRCRYBNJU-ZIAGYGMSSA-N 316.409 1.754 30 40 DDEB CCN(C(=O)Cn1cnc(C#N)n1)c1nc2ccccc2s1 14144029 GTPYCXHSUXLAJE-UHFFFAOYSA-N 312.358 1.813 30 40 DDEB C=CCn1c(=O)c2c(nc3n(C(C)C)c(C)c(C)n23)n(C)c1=O 4940675 MZRMBDADOMLYSI-UHFFFAOYSA-N 315.377 1.533 30 40 DDEB N/C(=N/OCC(=O)NC12CC3CC(CC(C3)C1)C2)[C@H]1CCOC1 80289464 HGCNUGFSEHPYOE-ZZTKBFGJSA-N 321.421 1.397 30 40 DDEB C=CCNc1nc(C(=O)OCC(=O)NCc2ccco2)cs1 7777582 MNMPYPFXAUHXHI-UHFFFAOYSA-N 321.358 1.807 30 40 DDEB C/N=C(/NCC[C@@H]1CCCO1)NC[C@@H]1COc2ccccc2O1 73713518 WHMKVJIDAHIKSV-UONOGXRCSA-N 319.405 1.561 30 40 DDEB COC[C@H](C)S(=O)(=O)/N=C(\O)c1nccc2ccccc12 73839004 IOFGXTARPPZTQH-JTQLQIEISA-N 308.359 1.904 30 40 DDEB Cc1nc(C)n(C[C@@H]2CN(c3cccc(F)c3C#N)CCO2)n1 75128627 JCWFFQWPRDDBRO-ZDUSSCGKSA-N 315.352 1.811 30 40 DDEB CCN(CC)c1ccc(/C=N\NC(=N)N[N+](=O)[O-])c(OC)c1 408718104 JNASXOAPJLQPHO-DHDCSXOGSA-N 308.342 1.181 30 40 DDEB CC[C@H](C)[C@H](C(=O)O)N(C)S(=O)(=O)c1cncc(C#N)c1 567846409 WELSNDJFIJUOCM-JOYOIKCWSA-N 311.363 1.073 30 40 DDEB COc1cc(/C=N/n2nnnc2N)ccc1C(=O)c1ccccc1 5720200 AMPIBGYEYLBEDX-VCHYOVAHSA-N 322.328 1.377 30 40 DDEB Cc1nnc(NCCCN2C[C@@H](C)O[C@H](C)C2)c(C#N)c1C 24056087 QGFPZTNVEGLTBI-VXGBXAGGSA-N 303.410 1.876 30 40 DDEB COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3ccncc3)C2=O)cc1 3579654 KJCWFTVZDVRCHW-HDZGYNCQSA-N 324.340 1.891 30 40 DDEB COc1ccc(CN(C(=O)Cn2cnc(C#N)n2)C2CC2)cc1 12915169 YGFSUTCJROBCMS-UHFFFAOYSA-N 311.345 1.350 30 40 DDEB CN/C(=N/C1CCCCC1)N1CCN(c2ncccn2)CC1 75611917 YYCYRZCLRQHCEI-UHFFFAOYSA-N 302.426 1.507 30 40 DDEB COc1ccc2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(N)C(=O)C3 242498642 HKVNAOURSLZOTE-SUFBMKPHSA-N 314.385 1.330 30 40 DDEB Cc1nnc(N2CCN(Cc3cscn3)CC2)c(C#N)c1C 54981629 NUUWNVOAUGYUGO-UHFFFAOYSA-N 314.418 1.744 30 40 DDEB C=CCn1c2cc(C)sc2c2cnn(CC(N)=O)c(=O)c21 12113490 FHRZKPJRGWZZSI-UHFFFAOYSA-N 302.359 1.392 30 40 DDEB Cc1ccc(N/C(N)=N/c2nc(C)c(CC#N)c(=O)[nH]2)cc1C 13634073 YRDSAZGMWKPAAW-UHFFFAOYSA-N 310.361 1.820 30 40 DDEB C=CCn1c(N/N=C(/C)CCCC)nc2c1c(=O)[nH]c(=O)n2C 5252198 NVVNPALYXJMFPM-ZDLGFXPLSA-N 318.381 1.587 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)CC3(O)CCC3)CC[C@@H]2C1 1565549442 XCELFBNWCJEPEG-HUUCEWRRSA-N 308.422 1.027 30 40 DDEB C=CC/N=C(\S)N/N=C/c1cc([N+](=O)[O-])cc(OC)c1O 1789292 ZMLPWLFMMXORLX-VGOFMYFVSA-N 310.335 1.704 30 40 DDEB O=C1CN(C/C(O)=N/c2nc(-c3ccccc3)cs2)CCN1 12810672 UOGVDEYMUHYVAH-UHFFFAOYSA-N 316.386 1.830 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C(/C)NCc2ccc(F)cc2)C1=O 5816536 GWZOXYARFQJLGV-JLHYYAGUSA-N 317.320 1.454 30 40 DDEB COc1ccc(CN2C[C@H](C(=O)N(C)CCC#N)CC2=O)cc1 69810734 NXAVPUYQTCMRSR-CQSZACIVSA-N 315.373 1.416 30 40 DDEB COC(=O)CN(C(=O)c1cc(C#N)cn1C)c1cccc(F)c1 81551415 NNNWOHXHEUQJEV-UHFFFAOYSA-N 315.304 1.856 30 40 DDEB C=CCNC(=O)COC(=O)c1c[nH]nc1-c1ccc(F)cc1 9335808 LMZLWGSUDZFKES-UHFFFAOYSA-N 303.293 1.675 30 40 DDEB CCc1nnc(NCCCC(=O)NC2CC2)c(C#N)c1CC 95411891 ICRKBJBGEMWLBY-UHFFFAOYSA-N 301.394 1.944 30 40 DDEB CC/N=C(/NC[C@H]1CN(C)CCN1C)N1C[C@H]2CC=CC[C@H]2C1 88860381 YKPDKOQUGLYCHA-BBWFWOEESA-N 319.497 1.096 30 40 DDEB COCCN1CCCN(C(=O)/C=C/c2ccccc2C#N)CC1 75111292 OKKPQOGYSSJMPL-BQYQJAHWSA-N 313.401 1.752 30 40 DDEB N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1N1CCOCC1 35672240 WLJAIKUAUMENOY-UHFFFAOYSA-N 300.274 1.958 30 40 DDEB Cc1ccc(C#N)c(N2CCO[C@@H](C(=O)N3CCCCC3)C2)n1 1889096202 DOJIWHNPDBOENJ-OAHLLOKOSA-N 314.389 1.479 30 40 DDEB C=CCN1C(=O)CO[C@@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]21 2055750686 QFEABYBCVKHXCV-HUUCEWRRSA-N 308.328 1.562 30 40 DDEB Cn1cc(C#N)c(=O)n(Cc2csc(-c3ccccc3)n2)c1=O 8705983 XXXFJLRKWYDQAZ-UHFFFAOYSA-N 324.365 1.590 30 40 DDEB CC(C)[C@@H]1NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O 14121125 LCRZLDLIGYXONF-ZDUSSCGKSA-N 300.318 1.073 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)CN[C@H](CCO)C1CCCCC1 95466619 CEJJUNSLIYVFGE-GOEBONIOSA-N 309.454 1.915 30 40 DDEB N#Cc1ccc(OC2CN(C(=O)[C@@H]3CCCc4c[nH]nc43)C2)cc1 585139925 IDKVFONPSZZYLA-MRXNPFEDSA-N 322.368 1.991 30 40 DDEB Cc1nc(-n2ncc(C#N)c2N)c2cnn(-c3ccccc3)c2n1 125777 QOMAJXJBNWXPIQ-UHFFFAOYSA-N 316.328 1.764 30 40 DDEB C/N=C(\NCCCOCC(C)C)NCc1ccnc(OC)c1 78813965 JXIDZDZIBJEYJW-UHFFFAOYSA-N 308.426 1.818 30 40 DDEB C#CCN(C(=O)N[C@H](C)CN1CCN(C)CC1)C1CCCC1 97014189 IPOVRXRZIMZMDT-OAHLLOKOSA-N 306.454 1.210 30 40 DDEB N/C(=N/C1CC1)NCc1cn2cc(Br)ccc2n1 97000451 QIVCXIUVYATYHW-UHFFFAOYSA-N 308.183 1.664 30 40 DDEB CCNC(=O)N[C@H]1CN([C@H](C)c2ccc(C#N)cc2)C[C@@H]1OC 110601772 SIMWMYPMNZTNFO-KCXAZCMYSA-N 316.405 1.638 30 40 DDEB Cc1nn(Cc2ccc(C#N)cc2)c(C)c1S(=O)(=O)N(C)C 3438530 ZKVLBTBQOJIALL-UHFFFAOYSA-N 318.402 1.670 30 40 DDEB CN(CCO)C(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 6662754 XGOZSDIFWCJPCQ-UHFFFAOYSA-N 309.391 1.927 30 40 DDEB C[C@@H](OC[C@@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccccc1 69282082 HRGPOMVIIDIAAF-NEPJUHHUSA-N 313.375 1.916 30 40 DDEB CC(C)N1CCN(C(=O)COc2ccc(CC#N)cc2)CC1 71828386 LAPZVERBSBTRHE-UHFFFAOYSA-N 301.390 1.684 30 40 DDEB COCCCCO/N=C(/N)c1cccc(CN2CCOCC2)c1 83902502 UETTYBMBPHZRPK-UHFFFAOYSA-N 321.421 1.582 30 40 DDEB N/C(=N/CC1(c2ccccc2)CCOCC1)NC[C@@H]1CCCO1 95393744 ZDLPYNBJRZPIRU-INIZCTEOSA-N 317.433 1.818 30 40 DDEB COCCCN/C(=N/C1CC1)NCc1cc(OC)ccc1OC 95948126 HTBVRUNYJVDFBW-UHFFFAOYSA-N 321.421 1.938 30 40 DDEB Cc1nc([C@@H]2CCCN2CC(=O)N[C@@](C)(C#N)C2CC2)no1 75573076 UYOCTVCCGRTIFL-WFASDCNBSA-N 303.366 1.323 30 40 DDEB C=CCN1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 20445505 WYMGFYJOVNXVQX-CLJHHIHDSA-N 316.448 1.316 30 40 DDEB N/C(=N\Cc1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cn1 225234905 TUOVBVRJAHXTPJ-UHFFFAOYSA-N 315.289 1.645 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 222247482 OEWFLNZAFXFIFF-KETVJNISSA-N 315.285 1.719 30 40 DDEB N#Cc1cnn(CCNC(=O)[C@@H]2SCCc3ccccc32)c1 96431096 GXYCJADTOFEWKQ-OAHLLOKOSA-N 312.398 1.902 30 40 DDEB CC[C@H](NC(=O)NC1CCN(CC#N)CC1)c1ccncc1 95404600 DEDMUHIVXXHNDB-HNNXBMFYSA-N 301.394 1.820 30 40 DDEB C=CCNC(=O)NC(=O)CN1CC=C(c2ccc(O)cc2)CC1 53815012 MNPPHGCNLJUBAX-UHFFFAOYSA-N 315.373 1.493 30 40 DDEB CCC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O 5501545 NPSQJYCWTMTMAH-VIFPVBQESA-N 315.329 1.250 30 40 DDEB C=CCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)Cc1ccc(F)cn1 1565544544 KNPXZJZICOMDEW-ZIAGYGMSSA-N 303.337 1.151 30 40 DDEB N/C(=N\S(=O)(=O)c1ccccc1)NCCc1ccccc1 13116738 NHGOTAUSRQQSPH-UHFFFAOYSA-N 303.387 1.522 30 40 DDEB O=C1/C(=N\c2cccnc2)c2ccccc2N1CN1CCOCC1 20530776 HHZWQVXOJUKEEV-JZJYNLBNSA-N 322.368 1.839 30 40 DDEB COCCN(C)C[C@H]1CCCN1C(=O)c1ccc(C#N)c(C)n1 69975119 DJLKTBFVSZUBMY-OAHLLOKOSA-N 316.405 1.445 30 40 DDEB C[C@@H]1CN(S(=O)(=O)N[C@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1 106064813 MWKHOFPIPHDWNC-JHJVBQTASA-N 323.418 1.563 30 40 DDEB COc1ccc(-c2c(C)nn3c(=N)c(C#N)n[nH]c23)cc1OC 100224132 YGGJHUDWLZHMPC-UHFFFAOYSA-N 310.317 1.401 30 40 DDEB CC[C@]1(C)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O 3298065 BMOSWQFVAXLXGI-HNNXBMFYSA-N 300.318 1.217 30 40 DDEB COCCCNC(=O)CO/N=C/c1ccc(OC(F)F)cc1 12619894 KYLSYNQIRJPZTM-GIJQJNRQSA-N 316.304 1.791 30 40 DDEB CCOC(=O)CN1CCCN(c2nc(C)cc(C)c2C#N)CC1 81004560 SMJAKQVRPUZOGE-UHFFFAOYSA-N 316.405 1.645 30 40 DDEB CN(C(=O)CSc1nc(N)cc(N)n1)C1(C#N)CCCCC1 8488068 PDDYFISCWUBQLZ-UHFFFAOYSA-N 320.422 1.418 30 40 DDEB CN(CC#N)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccco1 83855782 PFZSHVSREVNUIZ-CQSZACIVSA-N 311.341 1.603 30 40 DDEB C=CCNC(=O)[C@@H](C)OC(=O)c1cccc(C2OCCO2)c1 95444014 OMNFLIPSBJYZBI-LLVKDONJSA-N 305.330 1.580 30 40 DDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC(C)(C)C2)CC1 91587674 MTTZKVVQWFUGDV-HNNXBMFYSA-N 306.454 1.411 30 40 DDEB CC(C)[C@@H](CCO)NS(=O)(=O)c1ccc(F)c(C#N)c1 89791289 YSLUEFUGTUGQLX-CYBMUJFWSA-N 300.355 1.383 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(F)cc3)[C@@]12C#N 102978717 IQIFVAFWCNUUBH-KWCYVHTRSA-N 300.293 1.260 30 40 DDEB CCCCS(=O)(=O)/N=C(\O)c1ccc2c(c1)OCC(=O)N2 42343466 NPDUJYFCFFXKPB-UHFFFAOYSA-N 312.347 1.452 30 40 DDEB Cc1sc(=O)n(CCC(=O)Nc2nc(C#N)c(C#N)[nH]2)c1C 72294078 PPTSMVCCLAYZNH-UHFFFAOYSA-N 316.346 1.022 30 40 DDEB CCCCCCC[C@@H]1OC(=O)CC[C@@H](O)/C=C/[C@@H](O)[C@@H]1O 67902513 NGMQJZCKXKTQID-VLWRONSXSA-N 300.395 1.691 30 40 DDEB biogenic,in-vitro COc1ccccc1/C=N/N=C1/N=C(O)[C@@H](CC(=O)O)S1 4643975 IAHJSNGOWBAKDP-FBWGLTFQSA-N 307.331 1.932 30 40 DDEB Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1C 7534691 RPYKVCKEPSQHKI-UHFFFAOYSA-N 314.301 1.466 30 40 DDEB C[C@H](NCC(=O)N[C@@](C)(C#N)C1CC1)[C@H]1COc2ccccc21 96502765 PSRGNWQFNNXRNA-PNPHSEOMSA-N 313.401 1.949 30 40 DDEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)Cc1ccccn1 96042030 GEMPBZINAIKECJ-YQQAZPJKSA-N 302.374 1.585 30 40 DDEB CN(C)[C@@H](CNC(=O)/C(O)=N/c1nccs1)c1ccco1 50157621 NZEDDKQZNVKPHW-VIFPVBQESA-N 308.363 1.743 30 40 DDEB N#Cc1ccc(N2CCC(C(=O)Nc3nncs3)CC2)nc1 40485449 BRHFXEJMQIVZAA-UHFFFAOYSA-N 314.374 1.660 30 40 DDEB Cn1c(N2CCC[C@@H]2c2ccsc2)c(C#N)c(=O)n(C)c1=O 40555498 FPSAJYQDGBHNDE-GFCCVEGCSA-N 316.386 1.359 30 40 DDEB N#Cc1ccccc1COC(=O)c1cccc(-n2cnnn2)c1 12096534 DIDJYRMGDABKKF-UHFFFAOYSA-N 305.297 1.891 30 40 DDEB N#Cc1ccccc1CSCCNC(=O)c1nccnc1N 32879651 BBRHNPAEEONTCR-UHFFFAOYSA-N 313.386 1.594 30 40 DDEB CC1(C)Cc2ccccc2C2=C(C(=O)N3CCCC3)C(=O)C(=O)N21 2270854 FOFVLZFCTKHJIN-UHFFFAOYSA-N 324.380 1.766 30 40 DDEB COCCN1CC[C@H](C/N=C(/N)NCc2ccccc2OC)C1 69708147 IVRBQKDJXIYXIC-CQSZACIVSA-N 320.437 1.068 30 40 DDEB C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(C#N)c1)CS2 7265424 JANRZZUIGKBFJP-DOMZBBRYSA-N 301.371 1.951 30 40 DDEB CC[C@@H](O)CN1CCN(C(=O)c2cccc(CC#N)c2)CC1 70015871 NKSFRUNGIANYOG-MRXNPFEDSA-N 301.390 1.281 30 40 DDEB Cc1c(C(=O)N(C)CC#N)nnn1-c1ccc(F)c(Cl)c1 71889025 VUDIJVFACCIVJH-UHFFFAOYSA-N 307.716 1.964 30 40 DDEB COCCCN/C(=N\C[C@@H]1CCCO1)NCc1cscn1 72485884 BVTKZDSOROPYHA-ZDUSSCGKSA-N 312.439 1.394 30 40 DDEB N#Cc1ccc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)cn1 301596983 SPZSLYAYNQQSLN-CYBMUJFWSA-N 300.362 1.028 30 40 DDEB Cc1cc(C)n(/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)c1C#N 36107993 DPGFSXLWCNPJMP-CAOOACKPSA-N 312.285 1.833 30 40 DDEB N#Cc1ccc(C(=O)Nc2ccc(N3CCNC(=O)C3)cc2)cc1 32912868 IHAOPEMTMMYGQU-UHFFFAOYSA-N 320.352 1.747 30 40 DDEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CC 32501510 PUSMJIUTUAHOAX-WWRYOJEZSA-N 304.437 1.294 30 40 DDEB O=C(NCC#Cc1ccccc1)NC[C@H]1CC(=O)N(C2CC2)C1 96500338 NFAXPIVULFMMBH-OAHLLOKOSA-N 311.385 1.348 30 40 DDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCCSCC2)CC1 96490470 CRGXRWWIRSPQFV-HNNXBMFYSA-N 324.494 1.118 30 40 DDEB CCN1CCN(c2nn(-c3ccccc3F)nc2C#N)CC1 256046248 DSYIJLWFCYIFHP-UHFFFAOYSA-N 300.341 1.420 30 40 DDEB CCOC(=O)[C@@H](C#N)[C@](C#N)(C(=O)OCC)[C@@H]1CCCCC1=O 4481727 KQCUCXKRRZHPAB-XHBSWPGZSA-N 320.345 1.522 30 40 DDEB COc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc(OC)c1 28911403 IFNMSQASYDHTHS-DWTRPJMMSA-N 316.309 1.932 30 40 DDEB COC(=O)CCN(CC(=O)NC1(C#N)CCCC1)CC(C)C 58174423 WHTQLDZPBACWJX-UHFFFAOYSA-N 309.410 1.460 30 40 DDEB C[C@](C#N)(NC(=O)CN1CCC[C@H](c2ncc[nH]2)C1)C1CC1 80958919 PZEINXUFNQPJJE-BLLLJJGKSA-N 301.394 1.398 30 40 DDEB N#Cc1ccc(OCCN[C@H]2CCCN(c3cccnn3)C2)cc1 69741969 JPTOCIJYSCSUQA-INIZCTEOSA-N 323.400 1.986 30 40 DDEB C=CCNC(=O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 409051905 ORQJITUGSMYWEH-UHFFFAOYSA-N 317.345 1.749 30 40 DDEB N#CCSc1nc2ccc(Br)cc2c(=O)n1N 71768763 YGSGRNIMXLGPLH-UHFFFAOYSA-N 311.164 1.488 30 40 DDEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCC(C)C 217436169 VXKJIHJEOJRHAN-UHFFFAOYSA-N 312.391 1.917 30 40 DDEB N#Cc1ccc(OC2CN(C(=O)c3ccc(C#N)cn3)C2)cc1 97378099 DYJHIVFLCQSBJY-UHFFFAOYSA-N 304.309 1.728 30 40 DDEB N#Cc1ccc(OCC(=O)N2N=CC[C@]2(O)C(F)(F)F)cc1 5505060 CEGIMUOMVSMCGN-LBPRGKRZSA-N 313.235 1.406 30 40 DDEB N/C(=N\O)c1c(/C(N)=N\O)cc(-c2ccccc2)nc1Cl 85409554 FIHGJWGCUFWNPM-UHFFFAOYSA-N 305.725 1.591 30 40 DDEB C=CCNc1ncc2c(=O)n(-c3ccc(F)cc3)c(=O)[nH]c2n1 101270024 DJWDMJICIORTQC-UHFFFAOYSA-N 313.292 1.206 30 40 DDEB C=CCNC(=O)CN1C(=O)[C@@H](C)N(c2ccc(Cl)cc2)C1=O 21270087 TZMCOQOPSNZBNN-SNVBAGLBSA-N 321.764 1.799 30 40 DDEB N#Cc1cccc(S(=O)(=O)Oc2ccccc2C(N)=O)c1 7780319 PHULSRGWYJPMFK-UHFFFAOYSA-N 302.311 1.425 30 40 DDEB C#CC[C@@H](C)NC(=O)Nc1ccc(F)cc1CS(C)(=O)=O 97014783 OJXCKILBYGGEHC-SNVBAGLBSA-N 312.366 1.904 30 40 DDEB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC#N)C1=O 22428438 BMEMLXGJMXRFBQ-HNNXBMFYSA-N 301.302 1.138 30 40 DDEB CCOc1ccc(NC(=O)C[C@H]2S/C(=N\C)N(C)C2=O)cc1 1314562 AXDOGRGAWDHGIT-KXEGMRRWSA-N 321.402 1.974 30 40 DDEB CCOC(=O)C1(NS(=O)(=O)c2cccc(C#N)c2)CCCC1 57023110 ZJEQEOQLKGLWBF-UHFFFAOYSA-N 322.386 1.712 30 40 DDEB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)NCCC#N 27365217 XBWIGNWUNFPDJE-ZDUSSCGKSA-N 312.377 1.290 30 40 DDEB COc1ccnc(N/N=C(\C)c2ccc(S(C)(=O)=O)cc2)n1 97040496 PBQSYDJBNFNZKS-LICLKQGHSA-N 320.374 1.725 30 40 DDEB C/N=C(\NCc1nncn1C)N[C@@H](C)c1ccccc1OC 96406095 XLCFHONPJOXANP-NSHDSACASA-N 302.382 1.250 30 40 DDEB C=CCn1c(O)c(Cc2ccc(OCC)cc2)c(=O)[nH]c1=O 5245065 WXNIAPIICXJILN-UHFFFAOYSA-N 302.330 1.418 30 40 DDEB CCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1cccc(C#N)c1 6314125 DMHCJKDKWNQLGF-UHFFFAOYSA-N 323.418 1.484 30 40 DDEB C[C@H](c1ccccc1)N1CCN(C(=O)Cn2cnc(C#N)n2)CC1 14144040 HGLIRHLWFRVNMR-CQSZACIVSA-N 324.388 1.055 30 40 DDEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O 218343595 KKMRIGFACIQRHE-DYEKYZERSA-N 311.334 1.409 30 40 DDEB Cc1cc(N2CCN(c3cccnc3C#N)CC2)nc(N(C)C)n1 1889108798 RHHXQSUYDTVJJC-UHFFFAOYSA-N 323.404 1.444 30 40 DDEB C[C@@H](C#N)NC(=O)c1ccc(I)cc1 40350283 LEYMTDBNIILRTM-ZETCQYMHSA-N 300.099 1.933 30 40 DDEB N#C[C@@H](C(=O)C[C@H]1CCCO1)C(=O)NCCc1ccccc1 103504334 OICOILGEOPUZKK-CABCVRRESA-N 300.358 1.623 30 40 DDEB CCOC(=O)CN(CC(=O)NC1(C#N)CCCCCC1)C(C)C 58147688 IVAFFJUTQHIMLO-UHFFFAOYSA-N 323.437 1.993 30 40 DDEB C[C@@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C(=O)N[C@@]1(N)[C@@H]2C 102716863 OQDDBYZZDVFWSE-VBFCOWFPSA-N 319.368 1.384 30 40 DDEB COc1cccc(C(=O)O/N=C(\N)c2ccncc2)c1OC 4270870 HYLYUCPTOWEMDB-UHFFFAOYSA-N 301.302 1.576 30 40 DDEB COc1ccc(Br)c(S(=O)(=O)N(C)CC#N)c1 97114275 BJMDWWCJNIUWTJ-UHFFFAOYSA-N 319.180 1.602 30 40 DDEB C[C@H](/N=C(/NCc1ccccc1CO)NC1CC1)[C@H]1CCCO1 75583241 CKRXOOVURFOKPI-SUMWQHHRSA-N 317.433 1.944 30 40 DDEB CS(=O)(=O)N[C@H]1CCCN(c2c(Cl)cccc2C#N)C1 97103054 XYLSXCRDLYCZEM-NSHDSACASA-N 313.810 1.730 30 40 DDEB C=CCNc1nnc(SCC(=O)NC(=O)OCC)s1 5783818 DTIXOSQWZPSDAE-UHFFFAOYSA-N 302.381 1.501 30 40 DDEB O=C(O)C1=C/C(=N\Nc2ccc(O)c(C(=O)O)c2)C=CC1=O 12503280 ULGVHUUBIHTFAM-PXNMLYILSA-N 302.242 1.008 30 40 DDEB in-vitro Cc1nc2ccc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cc2nc1C 40501116 BFCXSZQNZYEKQA-UHFFFAOYSA-N 317.312 1.965 30 40 DDEB C=CCNC(=O)[C@H](C)N1CCC(NC(=O)c2occc2C)CC1 58341340 BOCKGEMCBVAQJH-ZDUSSCGKSA-N 319.405 1.473 30 40 DDEB N#Cc1cnn(-c2ccc(C(=O)Nc3cccnc3)cc2)c1N 66239488 UWEJMIXUGWDRDV-UHFFFAOYSA-N 304.313 1.973 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)CNc1cc(Cl)ccc1C(N)=O 88524006 WDYJPNZERMIONG-JTQLQIEISA-N 322.796 1.859 30 40 DDEB C=CCN1C(=O)/C(=N\[C@H]2CCS(=O)(=O)C2)c2ccccc21 26687998 YNWINBJWRUGSFE-NLPIWRNCSA-N 304.371 1.195 30 40 DDEB COCc1cc(C)n(CC(=O)Nc2nccs2)c(=O)c1C#N 408599677 JAMCMPALSYZGKN-UHFFFAOYSA-N 318.358 1.270 30 40 DDEB Oc1cccc(/C=N\NC(=S)N[C@H]2CN3CCC2CC3)c1 34869366 LYFOAKWCOZKQFD-CIKBWMHTSA-N 304.419 1.284 30 40 DDEB N#C[C@@]1(N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 218499654 SBITZZNBYJZZLP-JYJNAYRXSA-N 316.357 1.986 30 40 DDEB CO[C@H]1C[C@@H](CN2CCCC2)N(C(O)=Nc2cnns2)C1 329151438 ADPDZCQRBOGUKA-QWRGUYRKSA-N 311.411 1.269 30 40 DDEB C[C@@H]1CN(C[C@H]2CCCN2c2ccc(C#N)nn2)C[C@@H](C)O1 195570840 XTDACOAFDRCFFX-UMVBOHGHSA-N 301.394 1.426 30 40 DDEB O=S1(=O)CC[C@H](COS(=O)(=O)c2ccc(Cl)cc2)C1 5344484 FGVSMWIOASXHGR-SECBINFHSA-N 324.807 1.480 30 40 DDEB N#Cc1ccc(N2CCC[C@@H](C(=O)N3CCSCC3)C2)cn1 2086854672 SHJNPVCDQIQHCZ-CYBMUJFWSA-N 316.430 1.745 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)/C=C/c3ccco3)CC2)c1 30940232 FBSWZQRHVJMCPQ-ONEGZZNKSA-N 308.341 1.908 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)NCCc1cscn1 78913029 SLYGUJNBYBXOSH-UHFFFAOYSA-N 317.370 1.761 30 40 DDEB N#Cc1cccc(S(=O)(=O)NCCCOC[C@H]2CCCO2)c1 21699866 VZAHNBSLHMFPOM-CQSZACIVSA-N 324.402 1.422 30 40 DDEB COC(=O)c1sc(NC(=O)c2cnccn2)c(C#N)c1C 2741378 TYLVEUJPVHCJMH-UHFFFAOYSA-N 302.315 1.757 30 40 DDEB N=C(NO)c1ccc(-c2nc3ccc(/C(N)=N/O)cc3[nH]2)cc1 72284312 WURUFYYFJWPVCD-UHFFFAOYSA-N 310.317 1.629 30 40 DDEB N#Cc1cccc(Cn2c(=O)c(F)cn([C@H]3CCCO3)c2=O)c1 13016671 OJPHNFAIEKPSNU-CQSZACIVSA-N 315.304 1.378 30 40 DDEB CCn1cc(C#N)c(=O)n(CCO[C@@H]2CCCC[C@H]2C)c1=O 71793100 GLEWNIFEWOMRHL-TZMCWYRMSA-N 305.378 1.497 30 40 DDEB C=CCOc1ccc(C(=O)N[C@@H]2CCN(C(C)=O)C2)cc1OC 84718297 BEMLOGIIVUFITA-CQSZACIVSA-N 318.373 1.611 30 40 DDEB CC/N=C(/NCC(=O)N(C)C)NCc1cc(C)c(F)c(C)c1 95975703 NREISCYOJUMAJB-UHFFFAOYSA-N 308.401 1.586 30 40 DDEB COC(=O)[C@@H]1C[C@H](O)CN1Cc1ccccc1C(C)(C)C#N 195578109 VPIGPMYLUDBNKQ-ZFWWWQNUSA-N 302.374 1.596 30 40 DDEB COc1ccc(CC(=O)N2CCN([C@@H](C)CC#N)CC2)cc1 71832808 BCLRGZIUXTYTCA-AWEZNQCLSA-N 301.390 1.684 30 40 DDEB O=C1NCCc2ccc(S(=O)(=O)OCC(F)(F)F)cc21 78759658 KVFLCRDZJDTXKY-UHFFFAOYSA-N 309.265 1.240 30 40 DDEB CCOC(=O)C(=N\Nc1ccccc1)/C(C)=N/NC(N)=S 104125108 MWWUZDSDENCAHF-OZFFNSMRSA-N 307.379 1.227 30 40 DDEB C=CCn1c(N)c(S(C)(=O)=O)c2nc3ccccc3nc21 1249562 FUIKRSZOGFXJMK-UHFFFAOYSA-N 302.359 1.756 30 40 DDEB C#CCNC(=O)CCNC(=O)c1cc2ccc(F)cc2nc1C 58157820 FXTBKUYDLAGMKS-UHFFFAOYSA-N 313.332 1.552 30 40 DDEB COc1cc(C/C(O)=N/S(C)(=O)=O)cc(OC)c1OC 48478794 PPIRASHVGQAEQB-UHFFFAOYSA-N 303.336 1.171 30 40 DDEB C=CCNC(=O)NC(=O)CNc1ccc(Br)cc1 5090120 GDQDPBQWWHTUOG-UHFFFAOYSA-N 312.167 1.873 30 40 DDEB CC[C@@H]1C[C@@H](CN(CCC#N)CCN2CCOCC2)CCO1 96003233 QCNOMNQMCFIXKO-DLBZAZTESA-N 309.454 1.739 30 40 DDEB CN1/C(=C/c2cccn2C)C(=O)c2ccccc2S1(=O)=O 9482476 WELRKIAPDJFKBX-JLHYYAGUSA-N 302.355 1.883 30 40 DDEB N#Cc1cc(N2CCO[C@@H]([C@@H]3CCCO3)C2)ccc1[N+](=O)[O-] 97145085 GNQDXTSJGCYFEY-LSDHHAIUSA-N 303.318 1.851 30 40 DDEB CCN(CC(=O)NCC#Cc1ccccc1)C[C@@H]1CCCO1 95397374 VAPYZSUWBWKVQQ-KRWDZBQOSA-N 300.402 1.655 30 40 DDEB N#CCCN(CCC#N)C(=O)CSc1ncnc2nc[nH]c12 95481727 PCKPTQQVXRIBKF-UHFFFAOYSA-N 315.362 1.101 30 40 DDEB Cc1ncsc1/C(O)=N/CCC1CCS(=O)(=O)CC1 328975200 BGVAELQTJXZGAG-UHFFFAOYSA-N 302.421 1.971 30 40 DDEB COCCN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1ccc(C#N)cc1 69567541 TVCBKGQESUOXMJ-UKRRQHHQSA-N 302.330 1.569 30 40 DDEB CCS(=O)(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1 11372766 ZDGMXOISOMPPTA-UHFFFAOYSA-N 321.402 1.558 30 40 DDEB CCN1CCC[C@@H]1CNS(=O)(=O)c1ccc(C#N)cc1F 162185928 RHRIVSUCYWUJAA-GFCCVEGCSA-N 311.382 1.460 30 40 DDEB N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)c2ccno2)CC1 244986155 JIIHJQMUERJBRJ-XYPYZODXSA-N 313.317 1.456 30 40 DDEB C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cccc(Cl)c1 40480102 RXHZWUXACZUJIW-VIFPVBQESA-N 318.764 1.782 30 40 DDEB CSc1nc2n(n1)[C@@H](c1ccnn1C)C1=C(CCCC1=O)N2 20607187 IYQUXMLESSDVJE-LBPRGKRZSA-N 316.390 1.756 30 40 DDEB O=C(C[n+]1cccc(/C=N/O)c1)Nc1ccccc1C(=O)O 1805609 BEXNRVDDJGADNC-LZYBPNLTSA-O 300.294 1.119 30 40 DDEB C#CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12766842 JAQGPHJXCKNCEB-UHFFFAOYSA-N 309.369 1.876 30 40 DDEB COc1ccnc(N2CC[C@H](CNc3ncccc3C#N)C2)n1 65474070 OVJZXHWFCHRSQL-GFCCVEGCSA-N 310.361 1.690 30 40 DDEB COc1ccc(C(=O)OCC(=O)N(C)CCC#N)cc1[N+](=O)[O-] 6553100 NKUJEOYSXZLFNP-UHFFFAOYSA-N 321.289 1.132 30 40 DDEB Cc1cccc(S(=O)(=O)NC[C@@H](O)c2ccsc2)c1C#N 97114624 QBBVGYCTOOCEJH-CYBMUJFWSA-N 322.411 1.940 30 40 DDEB N#CCCN(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])c1ccc2c(c1)OCCO2 71900178 QWYVANHJFWXDHV-VXGBXAGGSA-N 317.301 1.370 30 40 DDEB CCC[C@@](C)(NC(=O)C#Cc1ccc2c(c1)OCO2)C(=O)OC 84739986 LEYWWKPSRUFECP-QGZVFWFLSA-N 317.341 1.615 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)CN[C@@H](CCO)C1CCCCC1 95466617 CEJJUNSLIYVFGE-HOCLYGCPSA-N 309.454 1.915 30 40 DDEB C=CCN1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 20445368 AREHHMRUUCSVOJ-UFLFEFRISA-N 316.448 1.316 30 40 DDEB C=CCN1/C(=N\C(=O)[C@@H](C)CC)S[C@H]2CS(=O)(=O)C[C@@H]21 32504423 WTYVRUOYXSDSLS-IMQKLNDHSA-N 316.448 1.316 30 40 DDEB C=CCNC(=O)c1ccc(NC[C@H](C)N2CCOC[C@@H]2C)nc1 79031410 HVEKIRQIEOEMNP-KBPBESRZSA-N 318.421 1.519 30 40 DDEB CCNC(=S)N/N=C/c1cc([N+](=O)[O-])c(OC)cc1OC 33851709 HPOKANODFLDUQY-VGOFMYFVSA-N 312.351 1.430 30 40 DDEB CC[C@@H](C)[C@H](C(=O)O)N(C)S(=O)(=O)c1cncc(C#N)c1 567846407 WELSNDJFIJUOCM-BXKDBHETSA-N 311.363 1.073 30 40 DDEB N#Cc1c(N2CCC(OCCCO)CC2)nc2ccccn12 96501138 NUDZEMYQKQUKFP-UHFFFAOYSA-N 300.362 1.574 30 40 DDEB N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)C2CC2)CC1 40497569 QMYUKUJLEOPOLM-UHFFFAOYSA-N 312.329 1.865 30 40 DDEB CCOCCNc1nc2ccccc2nc1[C@H](C#N)C(=O)OC 52405578 VRFFMCVEDNIGNU-NSHDSACASA-N 314.345 1.858 30 40 DDEB N#Cc1cccnc1NCCNC(=O)c1cnc2ccccc2n1 47252510 KUNUNQMJSGJEMA-UHFFFAOYSA-N 318.340 1.738 30 40 DDEB C=CCSCC(=O)N1CCC(NC(=O)c2ccncc2)CC1 58357940 WTTOONYLMUGFNH-UHFFFAOYSA-N 319.430 1.722 30 40 DDEB N#CC1(NC(=O)Cn2nc(-c3ccco3)oc2=O)CCCC1 14141001 OTYZEKRNADSSCP-UHFFFAOYSA-N 302.290 1.049 30 40 DDEB NS(=O)(=O)c1ccc(N/N=C/c2ccc[nH]2)c([N+](=O)[O-])c1 5416401 GURLBPOZCBFOIA-VGOFMYFVSA-N 309.307 1.016 30 40 DDEB COc1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cn1 16699233 ATPFSXIJEWREHZ-UHFFFAOYSA-N 317.326 1.819 30 40 DDEB N/C(=N/CC1(c2ccccc2)CC1)NCCCN1CCOCC1 72272415 CYYHUMWUQXZZEQ-UHFFFAOYSA-N 316.449 1.345 30 40 DDEB C=CCNC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 224799694 WXUVYZNLNCUFDO-NSHDSACASA-N 312.391 1.152 30 40 DDEB CCN1CCN(c2nn(-c3cc(C)cc(C)c3)nc2C#N)CC1 256047123 KMEMOSPVTPCCRK-UHFFFAOYSA-N 310.405 1.898 30 40 DDEB Cc1cc(C)c(S(=O)(=O)N2CC(CC#N)C2)cc1C(=O)O 907040038 ZBJUZEZWPDXETC-UHFFFAOYSA-N 308.359 1.536 30 40 DDEB C[C@@H]1CCC[C@H]2O[C@@H]2C(=O)c2c(O)cc(O)cc2CC(=O)O1 31161549 BVDHPBILFRQGEC-MWIPSJNNSA-N 306.314 1.706 30 40 DDEB biogenic,in-vitro C[C@@H]1CN(c2nccc(C#N)n2)CCN1Cc1ccncc1F 2086884806 YENIFKGBCABDHR-GFCCVEGCSA-N 312.352 1.593 30 40 DDEB C#CCOC[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 49031636 QSPXHXDHSPJRAG-CYBMUJFWSA-N 301.342 1.917 30 40 DDEB C=C(C)CN(CC)C(=O)CN1C(=O)N[C@](C)(c2ccco2)C1=O 30343107 QFPBDJJHJBHQDI-MRXNPFEDSA-N 319.361 1.471 30 40 DDEB C=CCn1c(SCC(=O)NC2CC2)nc2ccccc2c1=O 3249593 ZZSQIJMXRQEKRI-UHFFFAOYSA-N 315.398 1.953 30 40 DDEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccccn2)cc1 2769636 DWYQLQUEHROPIC-MHWRWJLKSA-N 318.358 1.352 30 40 DDEB NC(=S)N/N=C(/C(=O)O)c1ccccc1Br 4754139 RMQXFHGPLSGVOM-KPKJPENVSA-N 302.153 1.071 30 40 DDEB COC[C@H](C)N/C(N)=N/C[C@@H]1CCN(c2ccccc2OC)C1 72272553 OERJUZNQVDISLE-KBPBESRZSA-N 320.437 1.461 30 40 DDEB CCN(CC)Cc1ccccc1CN/C(=N/C)NCCOC 72271826 XSNRLYWCCPSDES-UHFFFAOYSA-N 306.454 1.840 30 40 DDEB C[C@@H](C#N)CN(C)C(=O)[C@H]1CCCCN1C(=O)c1ccco1 58307018 QNHIAQTUCOOTGM-QWHCGFSZSA-N 303.362 1.892 30 40 DDEB CC/N=C(/NCCOC)NCCc1ccc(OC)cc1OC 71804042 UBPZVAJAMOUNOS-UHFFFAOYSA-N 309.410 1.448 30 40 DDEB C[C@H](Nc1ccn(CCS(C)(=O)=O)n1)c1ccc(C#N)cc1 86164736 UYQNWAFWNXJFCA-LBPRGKRZSA-N 318.402 1.972 30 40 DDEB CCOc1ccc(NC(=O)CO/N=C(/N)c2cccnc2)cc1 40555864 KPSJOIJCJHYWHN-UHFFFAOYSA-N 314.345 1.756 30 40 DDEB COc1c(O)cc(/C=N/CCN)cc1I 49942703 LMZTWQPTGUKWFG-AWNIVKPZSA-N 320.130 1.383 30 40 DDEB Cc1nnc(N2CCO[C@@H](c3nccs3)C2)c(C#N)c1C 97203872 NJHCMXXEDSCMNY-GFCCVEGCSA-N 301.375 2.000 30 40 DDEB CC(C)(C)[C@H](C#N)NC(=O)CN1CCN(c2ccccn2)CC1 85439965 BPLLISAGAVBGSI-AWEZNQCLSA-N 315.421 1.258 30 40 DDEB COc1ccc(/C=N/NC(=N)N)cc1I 2168075 ZKBMWVJXTXQEMT-WLRTZDKTSA-N 318.118 1.117 30 40 DDEB CCOC(=O)C(=N/Nc1ccccc1)/C(C)=N/NC(N)=S 16952031 MWWUZDSDENCAHF-NZEDCCBKSA-N 307.379 1.227 30 40 DDEB Cc1nnc(N2CCN(c3nccs3)CC2)c(C#N)c1C 24055623 XITOYNMXAMBZIP-UHFFFAOYSA-N 300.391 1.748 30 40 DDEB CN([C@@]1(C#N)CCOC1)S(=O)(=O)c1ccccc1Cl 97379497 REXFQSWYJWYKPQ-GFCCVEGCSA-N 300.767 1.643 30 40 DDEB CC1(C)OC(=O)C([C@H](c2ccco2)[C@@H](C#N)C(N)=O)=C(O)O1 53532 UEOVPWFVXBIOMM-APPZFPTMSA-N 306.274 1.067 30 40 DDEB CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]12 100742694 QONYNSMAVSRIRD-IQTKDTSISA-N 304.342 1.961 30 40 DDEB biogenic COCCN1C(=O)C(=O)/C(=C(\C)O)[C@@H]1c1ccc([N+](=O)[O-])cc1 101152625 IHYMCHZCDWADPY-SRXBQZRASA-N 320.301 1.526 30 40 DDEB C[C@@H]1CN/C(=C\C(=O)c2ccc(Br)cc2)C(=O)N1 103815317 YTHXNNJEVHNHEK-QKNMJKLUSA-N 309.163 1.624 30 40 DDEB C=CCSC1=C(C(N)=O)[C@H](c2ccccc2)[C@@H](C#N)C(=O)N1 102413785 HRKDLBPKTNOXOK-VXGBXAGGSA-N 313.382 1.656 30 40 DDEB CN(C)c1ccc(/C=N/C2=NNC(=O)[C@@H](CC(=O)O)S2)cc1 20215636 UEKNXUYAHTZDER-OXFWXOROSA-N 320.374 1.149 30 40 DDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 5516647 VSWNJJOOHCPGKU-JLYMINNFSA-N 324.427 1.698 30 40 DDEB COC(=O)c1cc(=O)nc(N/N=C/c2ccccc2O)s1 6385179 GKQXOMAJFWFUMN-VGOFMYFVSA-N 305.315 1.442 30 40 DDEB Cc1[nH]c(NC(=O)CSc2nnc(N)s2)c(C#N)c1C 15081559 YKNONDDMHFETOS-UHFFFAOYSA-N 308.392 1.668 30 40 DDEB CCC[C@@H](C#N)NC(=O)c1ccc2c(=O)n(C)c(S)nc2c1 102952434 JGYDZAKXHVRXDU-JTQLQIEISA-N 316.386 1.644 30 40 DDEB CCn1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cn1 72277366 QMNXGZPIQAIXKK-UHFFFAOYSA-N 313.361 1.651 30 40 DDEB CC(C)N(C(=O)C12[C@H]3C4[C@@H]1[C@@H]1C4(C#N)[C@@H]3C12C(=O)O)C(C)C 103011447 RNMJLDBYHNJYLB-MYORREHOSA-N 300.358 1.348 30 40 DDEB CC(C)Oc1ccc(C#N)cc1NCC(=O)NC(=O)NC1CC1 58330719 KXHNTZNXWSVEKD-UHFFFAOYSA-N 316.361 1.746 30 40 DDEB COc1ncnc2c1CN(CCOc1ccc(C#N)cc1)CC2 65473994 DGNXUETYZJIFAY-UHFFFAOYSA-N 310.357 1.794 30 40 DDEB C=CCN1C(=O)/C(=C/c2ccc(O)c(O)c2)C(O)=NC1=S 9044928 TURVTTXSPCKLDG-RMKNXTFCSA-N 304.327 1.751 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)Nc1ccc2n[nH]nc2c1 84190110 DVDZBKVSAVCOCG-UHFFFAOYSA-N 313.342 1.939 30 40 DDEB C=CCN(Cc1ccc(C#N)cc1)C(=O)c1cc(C(N)=O)c[nH]1 95407912 XBAYIABHZQRUPN-UHFFFAOYSA-N 308.341 1.814 30 40 DDEB CCOc1ccc([C@@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1 55227799 PDTFYYAMXBIZON-FVQBIDKESA-N 324.340 1.274 30 40 DDEB C=CCN1CC[C@]2(CCCN(C(=O)c3cnccn3)C2)C1=O 96224134 CWFBOJIOLRESPG-INIZCTEOSA-N 300.362 1.117 30 40 DDEB CCn1cc(S(=O)(=O)/N=C(\O)Cc2ccc(F)cc2)cn1 96453134 KTSYPJWVHZMMLK-UHFFFAOYSA-N 311.338 1.930 30 40 DDEB O=C1CNC(/N=C(\O)c2ccc(Br)cc2Cl)=N1 56214345 GXVIRIOOZLDGPJ-UHFFFAOYSA-N 316.542 1.893 30 40 DDEB Cc1cc(N(C)C)nc(N2CCN(c3cnccc3C#N)CC2)n1 1889104490 UALRCQUBMXWUID-UHFFFAOYSA-N 323.404 1.444 30 40 DDEB Cc1cc(CN2C[C@H]3CN(c4ncccc4C#N)C[C@H]3C2)no1 2086934475 VIMSWPRLYWNHMT-GASCZTMLSA-N 309.373 1.818 30 40 DDEB C=CCN1CC[C@]2(CN(C(=O)CCc3ccc[nH]3)C[C@H]2C)C1=O 2055704338 NXTJTJMIQVZTMA-RDTXWAMCSA-N 315.417 1.830 30 40 DDEB C=CCn1c(NCCO)nc2sc3c(c2c1=O)CCCC3 41531520 GCYMTUJELRWAKC-UHFFFAOYSA-N 305.403 1.927 30 40 DDEB CC(C)OCCN1CCN(c2oc(C3CC3)nc2C#N)CC1 47461891 SDCLDZGXJKLTOE-UHFFFAOYSA-N 304.394 1.971 30 40 DDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(C(=O)O)CC1 13167462 XQPHVPCZZYKYMI-LLVKDONJSA-N 302.330 1.649 30 40 DDEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCCO)[C@H]3[C@@H]3O[C@@]132 4028428 JTRRPZVFSRBZIV-DHNDPKGQSA-N 323.433 1.484 30 40 DDEB biogenic Cc1cn2c(n1)CC[C@H](NC(=O)[C@@H](C)Oc1ccccc1C#N)C2 65474250 ZWWIUWCQPJGQKU-HIFRSBDPSA-N 324.384 1.962 30 40 DDEB COc1cc2c(cc1OC)/C(=C/C(=O)c1cnccn1)NCC2 5429329 VLEMIJVVCNUWBU-LCYFTJDESA-N 311.341 1.863 30 40 DDEB COC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 7212175 URTQZYMZTCTLHF-UHFFFAOYSA-N 308.359 1.132 30 40 DDEB Cc1ccc(S(=O)(=O)OC[C@@H]2CCN(CC(=O)O)C2)cc1 79390423 QCQZYWOLNLQGLO-GFCCVEGCSA-N 313.375 1.107 30 40 DDEB C=CCOc1ccc(NC(=O)[C@]23C[C@@H]2CN(C)S3(=O)=O)cc1 225947543 PWYFQYDDACDWKJ-ABAIWWIYSA-N 322.386 1.224 30 40 DDEB CC1(C)OC(=O)C([C@@H](c2ccco2)[C@H](C#N)C(N)=O)=C(O)O1 53533 UEOVPWFVXBIOMM-IONNQARKSA-N 306.274 1.067 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 3374899 KWTZWUJWJLTHRW-VXGBXAGGSA-N 304.346 1.581 30 40 DDEB C[C@H](OC(=O)c1cccc(C#N)c1)C(=O)NC(=O)NC1CC1 12904047 AWRGDWTUPYNMLH-VIFPVBQESA-N 301.302 1.092 30 40 DDEB N#Cc1nc2c(C#N)c(N)n(Nc3ccccc3)c2nc1C#N 4137308 JNIMYYZGZGSIRP-UHFFFAOYSA-N 300.285 1.504 30 40 DDEB COc1ccc(C(C)=O)cc1Cn1nc(C)c(C)c(C#N)c1=O 7441914 ORHHBGUMEGDNIV-UHFFFAOYSA-N 311.341 1.991 30 40 DDEB C[C@@H]1C[C@H](N2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)C(=O)O1 9834610 WEKOTIWLMGRFIM-RCAYSMOQSA-N 313.313 1.029 30 40 DDEB CN(C)[C@@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)c1cnn(C)c1 97144895 QZEQELXMUPUSNG-HNNXBMFYSA-N 314.349 1.915 30 40 DDEB COc1ccc(-c2nc(Cn3cnc(C#N)c3C#N)no2)cc1 97146119 JOBLUMPNKXXZDT-UHFFFAOYSA-N 306.285 1.733 30 40 DDEB CCC(=O)N1CC[C@H](NCc2cc(C#N)n(C)c2C)[C@@H](C)C1 84718244 ZRRCVHFTWGAMHH-LRDDRELGSA-N 302.422 1.942 30 40 DDEB C=CCN1C[C@@H]2CN(Cc3nccn3C)CCC[C@]2(C(=O)O)C1 96185186 VTTUVIPALDYFOA-YOEHRIQHSA-N 318.421 1.205 30 40 DDEB CC(=O)/C(=C\N1CCNC1=S)C(=O)Nc1ccccc1C 16958362 HSTRONMSFNVXON-FMIVXFBMSA-N 303.387 1.597 30 40 DDEB N#Cc1ccc(CN2CCc3cc(S(N)(=O)=O)ccc32)cc1 27549269 SXJRSUPCBWELSN-UHFFFAOYSA-N 313.382 1.768 30 40 DDEB N#Cc1ccnc(N2CCCN(c3ccc4nccn4n3)CC2)n1 2086865340 MDZCWDRUKYFGCV-UHFFFAOYSA-N 320.360 1.108 30 40 DDEB Cc1nc(-c2cccc(C(=O)N[C@@]3(C#N)CCSC3)c2)n[nH]1 78986228 OZSXGRQNCWAZLJ-OAHLLOKOSA-N 313.386 1.909 30 40 DDEB CCOC(=O)C(=N/Nc1ccccc1)/C(C)=N\NC(N)=S 104125103 MWWUZDSDENCAHF-PEZDTLORSA-N 307.379 1.227 30 40 DDEB CN(CCC#N)C(=O)CCC(=O)N1CCc2sccc2C1 58231935 TYHMMTHTBRFFON-UHFFFAOYSA-N 305.403 1.785 30 40 DDEB C#CCNC(=O)COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 19315770 YYLOXTZZGMZBMD-HNNXBMFYSA-N 317.341 1.151 30 40 DDEB Cc1cc(/C=N/NC(N)=S)c(C)n1-c1cccc(C(=O)O)c1 5925970 GUMVDLMEVPIDFS-CAOOACKPSA-N 316.386 1.959 30 40 DDEB NC(=O)COC(=O)CON=C1c2ccccc2-c2ccccc21 9591284 CSFXRVJCOWXIQQ-UHFFFAOYSA-N 310.309 1.465 30 40 DDEB O=S1(=O)CC[C@H](/C(O)=N/c2nc(-c3ccccc3F)n[nH]2)C1 71890766 LBOFMAOXUZDWNK-QMMMGPOBSA-N 324.337 1.634 30 40 DDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1c(C)nn2cccnc12 89967867 JSLNEWDUYNQILV-CYBMUJFWSA-N 314.389 1.928 30 40 DDEB CN(C)C1(CNS(=O)(=O)c2ccc(C#N)cc2)CCCC1 41630788 BPRUZFMQFXMBHO-UHFFFAOYSA-N 307.419 1.711 30 40 DDEB COc1ccc(CN2C[C@@H](C(=O)N(C)CC#N)CC2=O)cc1 69452662 CJSQWOWLYBWZEW-ZDUSSCGKSA-N 301.346 1.026 30 40 DDEB COC(=O)C1(NC(=O)CNc2ccc(C#N)cc2)CCCCC1 69417439 SPMWMHHYLPHXKC-UHFFFAOYSA-N 315.373 1.962 30 40 DDEB CCCN(CC#N)C(=O)/C=C/c1ccc(OCC(N)=O)cc1 56484842 CODZOZKSMWSVPI-VMPITWQZSA-N 301.346 1.326 30 40 DDEB C=COCCCNC1=CC(=O)C(NCCCOC=C)=CC1=O 100567919 NDXWMOGEIOTAOE-UHFFFAOYSA-N 306.362 1.186 30 40 DDEB C[C@H](C#N)CN(C)C(=O)CCN1C(=O)[C@H](C)Oc2ccccc21 58208666 HUTKWSYTQBCSKM-OLZOCXBDSA-N 315.373 1.809 30 40 DDEB N#Cc1ccc(OCC(=O)N[C@H]2CCCCNC2=O)c(Cl)c1 48314255 SYRKHEFPOQFYHS-LBPRGKRZSA-N 321.764 1.375 30 40 DDEB CC(=O)C(=NNc1cc2c(cc1[N+](=O)[O-])OCCO2)C(C)=O 5225801 OBRCMNLOSQLUQG-UHFFFAOYSA-N 307.262 1.312 30 40 DDEB N#CCCN(CCC#N)C(=O)CCS(=O)(=O)C1CCCC1 65554133 UAURNGGRJJZVLV-UHFFFAOYSA-N 311.407 1.390 30 40 DDEB CC[C@@](C)(C#N)NC(=O)Cn1cccc(C(F)(F)F)c1=O 65625813 ACQGAWKHLAPADQ-LBPRGKRZSA-N 301.268 1.676 30 40 DDEB CCc1noc([C@@H](C)N2CCN(c3ncccc3C#N)CC2)n1 65609746 SLDFSMJBLGGWFQ-GFCCVEGCSA-N 312.377 1.782 30 40 DDEB C[C@@H](NC(=O)CSc1ncc(C#N)c(N)n1)c1ccco1 7695693 XCILZBWMQDBUHG-MRVPVSSYSA-N 303.347 1.493 30 40 DDEB N#Cc1ccc(C(F)(F)F)c(NCC(=O)N2CCOCC2)c1 97163668 FKXIHJCGLPFTAB-UHFFFAOYSA-N 313.279 1.848 30 40 DDEB C=CCN(CC=C)C(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccccc1 72238042 QIGAKMLOKQLJNB-DLBZAZTESA-N 314.385 1.786 30 40 DDEB C=CCOc1c(Cl)cc(/C=N\n2nnnc2N)cc1OC 32223235 BNPCNCRGYGNXAD-CHHVJCJISA-N 308.729 1.364 30 40 DDEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 226156991 OAMIMFSANFVIFG-ZOXUPGAJSA-N 317.348 1.945 30 40 DDEB CCc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1 3095120 ZJBUJHKCXJZNDR-UXYFDLPDSA-N 305.359 1.645 30 40 DDEB COc1cc(O)c(/C=N\N2C(=O)CSC2=S)c(OC)c1 16925853 RKUJHECGDVOPFM-ACAGNQJTSA-N 312.372 1.604 30 40 DDEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCOCC3)o2)nc1 5590663 TYMPBSWPQZWLGQ-MHWRWJLKSA-N 317.305 1.865 30 40 DDEB O=C1CN(/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(O)=N1 7997966 OZOMQRBLCMDCEG-CHHVJCJISA-N 314.257 1.945 30 40 DDEB fda N#Cc1ccc(F)c(CN2CCC[C@H](CS(N)(=O)=O)C2)c1 79311454 ZXEKHJFFSHMPIL-LBPRGKRZSA-N 311.382 1.198 30 40 DDEB CCN1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 101315008 CCHHKFAHLNWTBD-CMPZMUMBSA-N 304.437 1.149 30 40 DDEB COc1ccc(/C(C)=N\Nc2nc(C)cc(=O)[nH]2)cc1OC 26508531 GRWGBBRWKMEZOH-ZDLGFXPLSA-N 302.334 1.932 30 40 DDEB CCOC(=O)C(=O)CC(=O)/C=C/c1ccc(OC)c(OC)c1 104067280 ZUGBOJYHJOPQNF-FNORWQNLSA-N 306.314 1.808 30 40 DDEB C#CCOc1cccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 112254359 CZHONAXCSQKUDW-YPTWJOLKSA-N 320.348 1.840 30 40 DDEB COC(=O)C(C)(C)NC(=O)C(=O)Nc1ccc(C#N)c(Cl)c1 65590263 RCSBSYDFNSTFOY-UHFFFAOYSA-N 323.736 1.218 30 40 DDEB C=CCNC(=O)Nc1ccccc1OCCN1CCN(C)CC1 71883794 QQOVSMBYMOJJJY-UHFFFAOYSA-N 318.421 1.620 30 40 DDEB N=C(N/N=C/c1ccccc1F)c1nc2ccccc2[n+]([O-])c1N 35183065 LLIOSDFBYCMUQP-AWQFTUOYSA-N 324.319 1.539 30 40 DDEB CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)C#Cc1ccccc1)CC2 96446821 FPTISEUQPOOIDS-IAGOWNOFSA-N 313.397 1.817 30 40 DDEB CN(CCCc1n[nH]c(N)c1C#N)c1noc(C(C)(C)C)n1 96502917 PKMVQRVCJQQSES-UHFFFAOYSA-N 303.370 1.613 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)Nc3cccnc3)CC2)c1 40493451 JFBAIUJEBWYETJ-UHFFFAOYSA-N 308.345 1.702 30 40 DDEB C=CCc1ccc(OCC(=O)N2CC[C@H](C(N)=O)C2)c(OC)c1 41128831 NTZANVQEVQBMCM-ZDUSSCGKSA-N 318.373 1.136 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)c1cnn(-c2ccccc2Cl)c1 103726881 QIZMOTKOYHZWSN-SNVBAGLBSA-N 302.721 1.594 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCOC[C@@H]1C 44915040 RXWMQTPPGOWDOM-LBPRGKRZSA-N 304.394 1.594 30 40 DDEB C=C(C)CN(CC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N 28802185 DSZPICVYKBVPEH-UHFFFAOYSA-N 321.333 1.758 30 40 DDEB COc1cc(/C(O)=N/S(=O)(=O)c2cnn(C)c2)ccc1C 48647994 YSEZBYFOJHJBOB-UHFFFAOYSA-N 309.347 1.431 30 40 DDEB C#CCNC(=O)NC[C@H](c1cccc(Cl)c1)N1CCOCC1 69669099 VJCQHGAKCMXJKQ-OAHLLOKOSA-N 321.808 1.646 30 40 DDEB Cc1nc2ccc(C(=O)NC3CCN(CC#N)CC3)cc2nc1C 69669960 WLDXQWAMIGCZMY-UHFFFAOYSA-N 323.400 1.964 30 40 DDEB Cc1cnn([C@@H](C)[C@@H](C)NCC(=O)NC2(C#N)CCCC2)c1 69778779 JJRNUMKMIWMLFW-KGLIPLIRSA-N 303.410 1.683 30 40 DDEB C[C@@H](N)[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(C#N)c2)C1 70173694 ZEJUWAJBGVQKFZ-MNOVXSKESA-N 311.382 1.445 30 40 DDEB C=CCn1nnnc1S[C@@H]1CCN(c2ccccc2F)C1=O 71899879 GNZNAASCFIVGPH-GFCCVEGCSA-N 319.365 1.896 30 40 DDEB C=CCO[C@H]1CCN(S(=O)(=O)Cc2noc3ccccc23)C1 95940468 HSIUEOQJQSWESP-LBPRGKRZSA-N 322.386 1.935 30 40 DDEB CN(C)C(=NCc1cccc(NC(=O)[C@@H]2CCCO2)c1)N(C)C 95948349 FOAMLUHUKMGVEG-HNNXBMFYSA-N 318.421 1.783 30 40 DDEB NC(=S)N/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 33909118 VLBPUEZVYOLBRT-DHDCSXOGSA-N 307.379 1.752 30 40 DDEB Cc1nn(C)c(C)c1/C=C/C(O)=N/S(=O)(=O)c1cnn(C)c1 78556488 DGROGABUNXNMQV-AATRIKPKSA-N 323.378 1.129 30 40 DDEB CC(C)c1nncn1CC/N=C(/O)C(C)(C)N1CCOCC1 329279286 LPNNIKZFPCVHSQ-UHFFFAOYSA-N 309.414 1.469 30 40 DDEB CCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1ccc(F)cc1 12438269 WERBFKCUZXQZNG-OUVQVPGASA-N 316.379 1.854 30 40 DDEB COC(=O)c1cccc(NCC(=O)N[C@](C)(C#N)C(C)C)c1 40473415 ALHGJYXYLBTCKQ-MRXNPFEDSA-N 303.362 1.940 30 40 DDEB N#Cc1cc([N+](=O)[O-])cnc1N1CCN(C2CCCC2)CC1 32829695 JXYXFHIDOPXOTA-UHFFFAOYSA-N 301.350 1.926 30 40 DDEB CCOC(=O)N1CCN(CC(=O)NC2(C#N)CCCCC2)CC1 32831120 DVAPEPFOMJAAAW-UHFFFAOYSA-N 322.409 1.103 30 40 DDEB N#Cc1ccccc1COc1ccc(CC(=O)NCCO)cc1 78594210 XMDZYHZSKVVILB-UHFFFAOYSA-N 310.353 1.788 30 40 DDEB COCCNc1nnc(S(=O)(=O)CCC(C)(C)C#N)s1 78797913 PZQHVCANVYPHET-UHFFFAOYSA-N 318.424 1.310 30 40 DDEB CCOc1c(/C=N/Nc2nc(=O)[nH]nc2C)cccc1OC 4368062 OPQCYHCGJHMYFW-OVCLIPMQSA-N 303.322 1.327 30 40 DDEB Cc1cnc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cn1 6350503 HAXHYIJIXUEAPF-UHFFFAOYSA-N 316.361 1.627 30 40 DDEB C#CCNC(=O)c1ccccc1NC(=O)c1cc(C)nn1CC 65595848 ABURLNJVWYFYNH-UHFFFAOYSA-N 310.357 1.827 30 40 DDEB CC(C)N(C)C(=O)[C@@H]1CSCN1C(=O)c1cccc(C#N)c1 65607417 OZSRFKNXZMAMRM-AWEZNQCLSA-N 317.414 1.940 30 40 DDEB N#C[C@@H]1COCCN1C(=O)Cc1cccc(Br)c1 96449699 VIOIRGCJVUTMFC-GFCCVEGCSA-N 309.163 1.743 30 40 DDEB N#Cc1ccc(N2CC[C@H](N3CCCN(C4CC4)CC3)C2=O)cc1 71911895 YJGAEMWBYWNADO-SFHVURJKSA-N 324.428 1.834 30 40 DDEB COc1ccccc1C1(C/N=C(\N)N2CCOCC2)CCC1 183834834 DWHHFWRJDKVWQU-UHFFFAOYSA-N 303.406 1.764 30 40 DDEB N#Cc1ccc(OCC(=O)N(CC(=O)O)C2CCOCC2)cc1 532005006 FJOSAZMRNKZRBU-UHFFFAOYSA-N 318.329 1.029 30 40 DDEB CCN(Cc1ccccc1)C(=O)C/N=C(/N)N1CCCCC1 195529976 ZQYFMNUPZXKCAY-UHFFFAOYSA-N 302.422 1.836 30 40 DDEB CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2cccc(C#N)c2)C1 90567858 XTNHGYVXPJTTQY-UHFFFAOYSA-N 322.386 1.951 30 40 DDEB CCN1CCN(c2nn(-c3cccc(OC)c3)nc2C#N)CC1 256049373 ZPFBBSXYKRTFMK-UHFFFAOYSA-N 312.377 1.289 30 40 DDEB O=C(C[n+]1ccc(/C=N/O)cc1)Nc1ccc(C(=O)O)cc1 1768255 WMRDIYZICQCFQC-UHFFFAOYSA-O 300.294 1.119 30 40 DDEB N#Cc1cccc(C(=O)NC[C@H]2CCCN2c2ncccn2)c1 585150519 WOCUFQDQNYXYII-OAHLLOKOSA-N 307.357 1.747 30 40 DDEB C#Cc1cccc(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 101136397 YUICJYYXYJLYEB-HUUCEWRRSA-N 310.353 1.782 30 40 DDEB Cc1cc([C@@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)c(C)s1 25498156 FERWWVPEVZAHAW-SECBINFHSA-N 318.402 1.807 30 40 DDEB CCc1noc(CN2CCN(c3ccc(C#N)cc3F)CC2)n1 58330395 GJFVCDDNWIALCE-UHFFFAOYSA-N 315.352 1.965 30 40 DDEB C#CCNC(=O)c1nnn(-c2cccc(F)c2)c1C(F)(F)F 69415108 DQZYNDZIXNMZSM-UHFFFAOYSA-N 312.226 1.788 30 40 DDEB N#Cc1cccnc1NCCNC(=O)c1scnc1Cl 49002885 QAGSCDOOJUKSSB-UHFFFAOYSA-N 307.766 1.905 30 40 DDEB Cc1nc(C2(NCC(=O)N(C)CCC#N)CCCCCC2)no1 63511885 HXTXMBAHYDWBPL-UHFFFAOYSA-N 319.409 1.889 30 40 DDEB COc1cc(OC)cc(C(=O)O/N=C(\N)c2ccccn2)c1 18173044 VAAQQILCRDRJFB-UHFFFAOYSA-N 301.302 1.576 30 40 DDEB C/N=C(/NCC(=O)NC(C)(C)C)NCc1ccc(F)c(F)c1 95397674 PYAFYRXFIVSQQX-UHFFFAOYSA-N 312.364 1.545 30 40 DDEB C=C(C)CS(=O)(=O)N1CCC[C@@H](N2CCCC2=O)CC1 573307497 IVKMBWIEIYRJPW-CYBMUJFWSA-N 300.424 1.369 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3cccc(F)c3)[C@]12C#N 100157864 UJXFATCZGXBJMK-YUTCNCBUSA-N 300.293 1.260 30 40 DDEB N#CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 5543554 CWPBROGALMNJBZ-UHFFFAOYSA-N 307.375 1.713 30 40 DDEB Cc1cc(C)n2nc(C(=O)OCc3ccc(C#N)cc3)nc2n1 3556116 JUOIDVBNRDOFII-UHFFFAOYSA-N 307.313 1.970 30 40 DDEB N#CC1(NC(=O)Cn2nnc(-c3ccccc3)n2)CCCCC1 4956752 GZIVRVQMZLQKPH-UHFFFAOYSA-N 310.361 1.683 30 40 DDEB Cc1sc(NC(=O)CN(C)S(C)(=O)=O)c(C#N)c1C 36685987 WXZQQEZFBXDMAI-UHFFFAOYSA-N 301.393 1.067 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)CCc3ccc[nH]3)CC[C@@H]2C1 1565550670 DQURBIFSFPKRMG-NVXWUHKLSA-N 317.433 1.683 30 40 DDEB C#CCN1CCN(Cn2c(=O)oc3ccc(Cl)cc32)CC1 40497447 NKTIMVVQMJLABM-UHFFFAOYSA-N 305.765 1.456 30 40 DDEB N#Cc1ccc(OC2CCN(C(=O)c3nccnc3N)CC2)cc1 69975048 DGPIJFZOSLYNHI-UHFFFAOYSA-N 323.356 1.614 30 40 DDEB COC(=O)C1=C(C(=O)C2CC2)[C@@H](c2ccccc2)NC(=O)N1C 8718069 QUWCQCRFCMHFJB-CYBMUJFWSA-N 314.341 1.789 30 40 DDEB CCOc1ccc(N2C[C@@H](/C(O)=N/c3ncn[nH]3)CC2=O)cc1 23141311 LXEQDXUDJDFHFD-JTQLQIEISA-N 315.333 1.845 30 40 DDEB N#CC1(NC(=O)CN2CCC(c3cc[nH]n3)CC2)CCCC1 58227081 CPEYBBKRCMCBRD-UHFFFAOYSA-N 301.394 1.542 30 40 DDEB CCN1CCN(C[C@H](C)CNC(=O)c2sccc2C#N)CC1 112921943 NJCDLNHWNBVEIL-CYBMUJFWSA-N 320.462 1.623 30 40 DDEB COC(=O)[C@H]1C(=O)C=C(N2CCOCC2)C[C@@H]1c1ccccc1 4653583 LFLINBLWDSFKPO-NVXWUHKLSA-N 315.369 1.748 30 40 DDEB N#Cc1ccsc1N1CC[C@H](N2CC[C@H](CCO)C2)C1=O 83211781 UUTNWZKTRJBJPS-YPMHNXCESA-N 305.403 1.429 30 40 DDEB Cc1nc(S[C@H](C)C(=O)N2CCNC2=O)c(C#N)c(C)c1C 7188652 OUKOUBGBVVGONG-LLVKDONJSA-N 318.402 1.911 30 40 DDEB C#CCNC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccc(C(F)(F)F)cc1 70037550 CUABOJOZJGBPMV-GXTWGEPZSA-N 324.302 1.974 30 40 DDEB N#CCN(CC#N)S(=O)(=O)c1cc(C(F)(F)F)ccc1F 69371525 WGIGFOIEBSWBIZ-UHFFFAOYSA-N 321.255 1.882 30 40 DDEB COCCN1C(=O)CC[C@@H](C(=O)O)[C@@H]1c1ccc(C#N)cc1 69567545 TVCBKGQESUOXMJ-HIFRSBDPSA-N 302.330 1.569 30 40 DDEB C=CCCS(=O)(=O)N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 95986787 MPAIMFFVVXWRSZ-OCCSQVGLSA-N 312.435 1.368 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)CCc1ccccc1OC(F)(F)F 67619611 ONCWWOUNPDWPFZ-JTQLQIEISA-N 314.263 1.973 30 40 DDEB CCNC(=O)N[C@@H]1CN([C@@H](C)c2ccc(C#N)cc2)C[C@@H]1OC 96411341 SIMWMYPMNZTNFO-MAZHCROVSA-N 316.405 1.638 30 40 DDEB Cc1c(CN2CCCCC2)c(O)n(CCCO)c(=O)c1C#N 19680979 SUHNLTKVHGUCDT-UHFFFAOYSA-N 305.378 1.102 30 40 DDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CCc1cncnc1 1565549230 SGENBPZGYWAJTG-ZMSDIMECSA-N 317.389 1.370 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1C[C@H](C)O[C@H](C)C1 40494366 CCWIWVPPVSPXTC-BETUJISGSA-N 318.421 1.982 30 40 DDEB COC(=O)[C@H](C#N)[C@H](C#N)c1cc(OC)c(OC)cc1[N+](=O)[O-] 1706040 ZDGKPCLVNRHIQD-NXEZZACHSA-N 319.273 1.532 30 40 DDEB Cc1nn(CC(=O)Nc2cccnc2Cl)c(=O)c(C#N)c1C 7442012 AGESLXTVIGCSFE-UHFFFAOYSA-N 317.736 1.419 30 40 DDEB CS(=O)(=O)/N=C(\O)COc1cccc(NC(=O)C2CC2)c1 48487117 FIPAAJDVUDPCKX-UHFFFAOYSA-N 312.347 1.330 30 40 DDEB CC[C@H](OC)/C(O)=N/S(=O)(=O)c1ccccc1C(=O)OC 62674163 DCJWFPQZXAIKBK-JTQLQIEISA-N 315.347 1.543 30 40 DDEB Oc1ccc(/C=N/N=C(/S)Nc2cccnc2)c(O)c1O 13878645 HPVIHYSWSXQXDE-GIDUJCDVSA-N 304.331 1.930 30 40 DDEB C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])o2)C(O)=NC1=S 4723880 DOQVNZHKEZTDBN-SOFGYWHQSA-N 307.287 1.841 30 40 DDEB CC(=O)Nc1ccc(/C=N/n2c(S)nnc(C)c2=O)cc1 8228389 XLWYCMUOLQFQAF-VGOFMYFVSA-N 303.347 1.076 30 40 DDEB Cc1noc(CN2CCN(c3ncc(C#N)cc3Cl)CC2)n1 69779289 PGLDSLNGDYKBPK-UHFFFAOYSA-N 318.768 1.620 30 40 DDEB CC(=O)c1cccc(OC/C(O)=N/c2nc3ncccn3n2)c1 71795808 QLTHLFXLGGBMTP-UHFFFAOYSA-N 311.301 1.994 30 40 DDEB C[C@H](Oc1ccccc1C#N)C(=O)NCC(=O)Nc1ccccn1 83967255 LUWMYMOPLZMVLY-LBPRGKRZSA-N 324.340 1.475 30 40 DDEB CCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cc(C#N)c[nH]1)CC2 95406938 GSZQSTRXHDINOY-UONOGXRCSA-N 303.362 1.278 30 40 DDEB C=C(C)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 32842610 ZGEXCXCRBBEJNY-UHFFFAOYSA-N 308.359 1.611 30 40 DDEB C=CCNC(=O)CN1CCN(c2ncnc3ccsc23)CC1 57380604 UPMALNVKEUHFHM-UHFFFAOYSA-N 317.418 1.116 30 40 DDEB 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(O)c(O)c1 1529454298 WYPWCKVIAKBKPA-NXCOCVRSSA-N 324.336 1.485 30 40 DDEB C=CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C 15508728 AOHGMGFLCCLLDZ-UHFFFAOYSA-N 308.403 1.695 30 40 DDEB COc1cc2c(cc1N)-c1ccc(N)cc1/C2=N\N=C(\N)S 18127460 NHIDRODDLLURDG-XMHGGMMESA-N 313.386 1.837 30 40 DDEB N#Cc1ccnc(OC[C@@H]2CCCN(S(=O)(=O)C3CC3)C2)c1 1776001142 AMWKNZVAHQNFSW-CYBMUJFWSA-N 321.402 1.536 30 40 DDEB Cn1nnnc1SCC(=O)N(CCC#N)c1ccccc1 3241862 SERGJZATHGGFAR-UHFFFAOYSA-N 302.363 1.249 30 40 DDEB C=CCN(CC(F)(F)F)C(=O)c1cccc(-n2cnnn2)c1 58341911 HTUJHYODQNIHHB-UHFFFAOYSA-N 311.267 1.853 30 40 DDEB N#CCC[C@H](C#N)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 15239323 MTIPNNONZVHPLW-SJKOYZFVSA-N 324.340 1.660 30 40 DDEB C=CCN1C(=O)c2ccc(C(=O)NCc3ccncc3)cc2C1=O 17168123 VUNAKGYKUCTDGF-UHFFFAOYSA-N 321.336 1.794 30 40 DDEB Cc1cc(C)c2ncc(C#N)c(N3CCS(=O)(=O)CC3)c2c1 84927251 CSSRRWRQZUZMJM-UHFFFAOYSA-N 315.398 1.958 30 40 DDEB Cn1cc(/C(O)=N/S(=O)(=O)N2CCCc3ccccc32)cn1 78556600 CNFGWEWKMQHNBN-UHFFFAOYSA-N 320.374 1.422 30 40 DDEB N#Cc1c[nH]nc1NS(=O)(=O)c1ccc2c(c1)CCCC2 91052532 BPFAWZWBSYQONU-UHFFFAOYSA-N 302.359 1.961 30 40 DDEB C=C(Cl)COC(=O)Cc1csc(N2CCNC2=O)n1 51276041 KVPIOIKQYVSPAC-UHFFFAOYSA-N 301.755 1.511 30 40 DDEB C[C@@H](N)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(C#N)c2)C1 70173692 ZEJUWAJBGVQKFZ-GHMZBOCLSA-N 311.382 1.445 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(-n2nc(C)cc2C)c(F)c1 102759100 YGBRMFGSSKYVPO-LBPRGKRZSA-N 314.320 1.697 30 40 DDEB C=CCSCC(=O)N1CCC(NC(=O)c2cccnc2)CC1 58313419 JQZWELZZJQQZNM-UHFFFAOYSA-N 319.430 1.722 30 40 DDEB CCn1cc(C#N)c(=O)n(CCOc2cc(C)ccc2C)c1=O 10851472 LFSXTLNPZQNSFZ-UHFFFAOYSA-N 313.357 1.597 30 40 DDEB N/C(=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccncc1 6225442 HWPQAMOKHVILJB-UHFFFAOYSA-N 300.274 1.396 30 40 DDEB CC[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc(CNC(N)=O)cc1 68723774 UGTKAPNOVXBDCO-SECBINFHSA-N 313.379 1.546 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)[C@@H]3C[C@H]3c3ccco3)CC2)c1 71835227 OHVIOLKACGMQOV-HUUCEWRRSA-N 322.368 1.999 30 40 DDEB N#CC1(NC(=O)CN(CC(N)=O)C2CCCC2)CCCCCC1 71828146 VKMGALKXRCENPP-UHFFFAOYSA-N 320.437 1.449 30 40 DDEB N#Cc1cc([N+](=O)[O-])cn(C[C@H]2OCCc3ccccc32)c1=O 71908490 UNFQCJDWUQSCHG-OAHLLOKOSA-N 311.297 1.942 30 40 DDEB CCOCCC(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 72284716 JLIPPPYLIAKXOK-MRXNPFEDSA-N 301.390 1.650 30 40 DDEB C[C@H](NC(=O)c1cc(C#N)cn1C)C(=O)NCc1ccccc1 75106865 PJGIMZFEBREZOK-LBPRGKRZSA-N 310.357 1.331 30 40 DDEB C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)O 72328106 DZZFWGBRXCYPHY-UHFFFAOYSA-N 322.346 1.164 30 40 DDEB N#CCC[C@H](C#N)CN1CCCN(C(=O)c2ccccn2)CC1 71825127 UXAGSBHNNQSXMO-OAHLLOKOSA-N 311.389 1.673 30 40 DDEB Cc1c([C@H]2[C@H](Nc3ncccc3C#N)CC(=O)N2C)cnn1C 548334200 SGTAKQUMHFHGOW-HIFRSBDPSA-N 310.361 1.379 30 40 DDEB Cc1c(CN2CCC[C@H](C)C2)c(O)n(CCCO)c(=O)c1C#N 19973709 MUJKZPAJKGWRAN-LBPRGKRZSA-N 319.405 1.348 30 40 DDEB N#Cc1cnc(N2CCC[C@@H]2CN2CCOCC2)c(Cl)c1 160411278 KOJNHIUIFBRZRH-CYBMUJFWSA-N 306.797 1.908 30 40 DDEB COc1ccc([C@@H](NC(=O)Cn2cnc(C#N)n2)C(C)C)cc1 14144446 RQBBUICJAACSKP-INIZCTEOSA-N 313.361 1.672 30 40 DDEB C#CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C 4148104 BSGWOPPYEQTAQW-UHFFFAOYSA-N 316.411 1.965 30 40 DDEB CS[C@@H](C)C(=O)[C@H](C#N)C(=O)Nc1ccc2c(c1)OCCO2 100819234 XIMFQXJTFWSOBF-ONGXEEELSA-N 320.370 1.857 30 40 DDEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)cc1 4540479 GEQBHEMPBZLWJP-AWEZNQCLSA-N 305.330 1.713 30 40 DDEB CCOC(=O)C1=C(C)N/C(=C/c2ccc(O)c(OC)c2)C1=O 103101993 LIARTZOTZRGAHO-YRNVUSSQSA-N 303.314 1.751 30 40 DDEB C[C@@H](NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C1CC1 25595594 ZAJROJSMXALQLZ-LLVKDONJSA-N 321.402 1.407 30 40 DDEB N#Cc1ccc(OCC(=O)Nc2cccc3c2C(=O)NC3=O)cc1 3313646 MFBAPMBNOZSAGL-UHFFFAOYSA-N 321.292 1.459 30 40 DDEB Cc1nn(Cc2nccn2CC(F)(F)F)c(=O)c(C#N)c1C 57746019 PDZHZHWWSXBNDE-UHFFFAOYSA-N 311.267 1.539 30 40 DDEB C=C(C)CN(CC)C(=O)COC(=O)c1ccc(NC(N)=O)cc1 28797673 PMHMCBJAKWEKSD-UHFFFAOYSA-N 319.361 1.759 30 40 DDEB Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(C#N)c2)nc1 69516315 RQVMQHNRUULUQX-UHFFFAOYSA-N 308.341 1.972 30 40 DDEB CC[C@H](CO)NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C 95987098 NGLJWBFWWSLRQO-CYBMUJFWSA-N 315.377 1.038 30 40 DDEB CC/N=C(/NC[C@@H]1CN(C)CCN1C)N[C@@H]1CCC[C@@H](CC)C1 88858683 DWNSBXPCIHNCLX-BRWVUGGUSA-N 323.529 1.756 30 40 DDEB C#CCNC(=O)N[C@H](CC)[C@H]1CN(Cc2ccccc2)CCO1 89942900 AGYDYSXYAKNXND-IAGOWNOFSA-N 315.417 1.598 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@@H]1[C@@H]1CCC[C@@H]1O 521398590 SANGSVGSBIMVTB-IMJJTQAJSA-N 317.345 1.833 30 40 DDEB C=CCO[C@H](C)C(=O)N1CCN(c2ccc(C#N)cn2)CC1 71831418 KGROIURJMULGHP-CYBMUJFWSA-N 300.362 1.193 30 40 DDEB N#CCN(CC#N)C(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 5060994 AVUBSJFFNIQXCX-NSHDSACASA-N 300.293 1.054 30 40 DDEB N#Cc1ccc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)nc1 40486163 WCFRVVLXBDXZEF-CQSZACIVSA-N 300.362 1.028 30 40 DDEB C=CC/N=C(/NCCNC(=O)C(C)C)NCc1ccccc1 78751835 FBQITWMYMGDQGV-UHFFFAOYSA-N 302.422 1.680 30 40 DDEB N#CC1(NC(=O)CN2CCN(c3nccs3)CC2)CCCC1 44894377 ZHGHSPVTLLPTDL-UHFFFAOYSA-N 319.434 1.218 30 40 DDEB NC(N)=NS(=O)(=O)c1ccc(/N=C/c2ccccc2)cc1 6101627 WHTKJSIUSLMLMM-LICLKQGHSA-N 302.359 1.399 30 40 DDEB C[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccc2c(c1)CCCC2 14144069 JURSNOWLSNTEED-GFCCVEGCSA-N 309.373 1.906 30 40 DDEB CCN([C@H](C)CC(=O)O)S(=O)(=O)c1cc(C#N)ccc1C 70430408 ILGYGGICQWPWGB-LLVKDONJSA-N 310.375 1.741 30 40 DDEB COCC/N=C(/N)NCCNc1ncccc1C(F)(F)F 69843294 CDZOOGOKGBMMBP-UHFFFAOYSA-N 305.304 1.063 30 40 DDEB C[C@@H]1CN(C[C@H](C#N)CCC#N)CCN1c1ccc2nncn2n1 71876897 WRTQLROEMNIEEM-KGLIPLIRSA-N 324.392 1.078 30 40 DDEB CCCc1cc(=O)[nH]c(/N=C(/N)Nc2ccccc2OC)n1 20503576 JGVTVCMPLFKTRG-UHFFFAOYSA-N 301.350 1.789 30 40 DDEB CO[C@@H]1C/C(=N\OC(C)=O)[C@H]2O[C@H](c3ccccc3)OC[C@@H]2O1 38796982 BGAFCJCUJAHMLP-OLLIAAOUSA-N 321.329 1.781 30 40 DDEB C=CCNC(=O)[C@@H](C)OC(=O)c1cccc(N2CCCC2=O)c1 32776463 SVYXBCXSBRHQDU-GFCCVEGCSA-N 316.357 1.661 30 40 DDEB C[C@H]1C[C@H](C)/C(=N\N(C)C)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 33838988 GROLGEKMXLXQLA-SPCAAEGNSA-N 323.437 1.390 30 40 DDEB N#Cc1c(N)cc(N)nc1N1CCN(Cc2ccccc2)CC1 44018797 CCTHUYRKZSWOJZ-UHFFFAOYSA-N 308.389 1.440 30 40 DDEB N#Cc1cccc([C@@H]2NC(=O)c3ccccc3N2CC(N)=O)c1 12734467 ASXIUBCHBWOWDQ-MRXNPFEDSA-N 306.325 1.292 30 40 DDEB COc1ccnc(N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)n1 1888843405 KMPBWEYSRHEJOD-KBPBESRZSA-N 322.372 1.324 30 40 DDEB CN(C1CCN(c2cccc(C#N)n2)CC1)S(=O)(=O)C1CC1 2086889221 RAAYKOZJQWJIED-UHFFFAOYSA-N 320.418 1.346 30 40 DDEB COC1(OC)[C@@H](c2ccccc2)C(C#N)(C#N)C1(OC)OC 1585163 WDGAWWIRFSEZCV-ZDUSSCGKSA-N 302.330 1.796 30 40 DDEB C[C@H](OS(C)(=O)=O)C1CCN(C(=O)OC(C)(C)C)CC1 79424117 IRFCMVHKGVYWPT-JTQLQIEISA-N 307.412 1.998 30 40 DDEB in-vitro CC1(C)O[C@H]2/C(=N/O)[C@@H](COC(=O)c3ccccc3)O[C@@H]2O1 104111048 QUQPNOIDCLSRCH-GQMUGIGLSA-N 307.302 1.550 30 40 DDEB N#CCN(C(=O)Cn1cnc2ccc(F)cc2c1=O)C1CC1 57995894 KIPTYAUHFMBKLN-UHFFFAOYSA-N 300.293 1.050 30 40 DDEB N#Cc1nc(-c2cccs2)oc1N1CCC(C(N)=O)CC1 27664151 OWUKOZZQPYHJJB-UHFFFAOYSA-N 302.359 1.976 30 40 DDEB COC(=O)C1=C(C(=O)C2CC2)[C@H](c2ccccc2)NC(=O)N1C 8718068 QUWCQCRFCMHFJB-ZDUSSCGKSA-N 314.341 1.789 30 40 DDEB CN(C)[C@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)c1cnn(C)c1 97144893 QZEQELXMUPUSNG-OAHLLOKOSA-N 314.349 1.915 30 40 DDEB N#Cc1ccsc1NC(=O)CN1C(=O)COc2ccccc21 6881115 ZISYVRAKLZVENR-UHFFFAOYSA-N 313.338 1.984 30 40 DDEB COCc1cc(C)nc(SCC(=O)N[C@H](C)COC)c1C#N 4973668 FPXPDBFESHQRNG-LLVKDONJSA-N 323.418 1.651 30 40 DDEB O=C1COc2c(cccc2C(=O)NCC#Cc2ccccc2)N1 69462307 OPAASTREWFLROU-UHFFFAOYSA-N 306.321 1.799 30 40 DDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(N)C#N 218189727 MMULWJRLWHWYNQ-VWYCJHECSA-N 315.192 1.181 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)N[C@@H]2C[C@H](OCC)C2(C)C)c1 96416136 BXGULTXDJXVSOW-CABCVRRESA-N 314.385 1.926 30 40 DDEB N#Cc1cc(F)c(N2CCC[C@@H]2C(=O)N2CCOCC2)c(F)c1 96453420 PGKVNTLUEUVIKL-CQSZACIVSA-N 321.327 1.664 30 40 DDEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/n2nnnc2N)o1 317865 CEVMYQYFWPWJJF-VIZOYTHASA-N 313.277 1.614 30 40 DDEB Oc1cccc(/C=N/NC(=S)N[C@H]2CN3CCC2CC3)c1 1657187 LYFOAKWCOZKQFD-FSEGOYHTSA-N 304.419 1.284 30 40 DDEB C#CCNC(=O)[C@@H]1CSCN1C(=O)/C=C/c1ccccc1 97124358 MTYBQNIHAQHNKG-VFNNOXKTSA-N 300.383 1.351 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1cc(F)ccc1C 65626832 BEVXEFBYVNKFKI-UHFFFAOYSA-N 300.355 1.685 30 40 DDEB CCOc1cc([C@@H]2NC(=O)N(N)C(C)=C2C(C)=O)ccc1O 408731653 OKSYIFBDCYQXMN-AWEZNQCLSA-N 305.334 1.594 30 40 DDEB CCCCn1c(=O)c(C#N)cc2c(=O)n3cc(C)ccc3nc21 6809478 FSNLTFMAGZPWGH-UHFFFAOYSA-N 308.341 1.990 30 40 DDEB Cn1c(Sc2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O 69737259 BMHQQLGCOCRIMV-UHFFFAOYSA-N 307.762 1.760 30 40 DDEB O=C1OCCCN1[C@@H](Cc1ccccc1)/C(O)=N/c1ncn[nH]1 95350194 TUFVAIMQLMWDBF-LBPRGKRZSA-N 315.333 1.846 30 40 DDEB C#CCCN1CCN([C@H](C)C(=O)N2CCc3ccccc32)CC1 95446704 ASRSJFIGJZBJLV-MRXNPFEDSA-N 311.429 1.605 30 40 DDEB C[C@@H](Sc1nnc(N)s1)C(=O)NC1(C#N)CCCCC1 7535936 VEZRFQZAFWJKPF-MRVPVSSYSA-N 311.436 1.944 30 40 DDEB CCCCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O 226860228 LLGGLDIRNZAPOP-UHFFFAOYSA-N 324.402 1.819 30 40 DDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccc(Cl)cc1 55226589 HHDQFQIBVZOABA-MRVWCRGKSA-N 314.732 1.529 30 40 DDEB CCOC(=O)/C(=N/Nc1ccccc1Br)C(=O)C#N 1554503636 YDYQHGRSVJUCFF-LFIBNONCSA-N 324.134 1.873 30 40 DDEB C=CCn1c(SCC(=O)NCCC)nc2ncccc2c1=O 31614918 ALEDNAWKWZRPKN-UHFFFAOYSA-N 318.402 1.596 30 40 DDEB N#CCC[C@@H](C#N)CN1CCN(C[C@@H](O)c2ccccc2)CC1 69665780 XHYBXGKBWFXVGB-FUHWJXTLSA-N 312.417 1.781 30 40 DDEB C[C@@H]1CCCN(S(=O)(=O)N(CCC#N)Cc2ccccn2)C1 78760085 YUDUFNXZWOJFNW-CQSZACIVSA-N 322.434 1.774 30 40 DDEB N#Cc1ccccc1OCCN1CCC[C@@H](Cn2cncn2)C1 69925099 KHKUKPQLTCXOEZ-OAHLLOKOSA-N 311.389 1.941 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)NC2(CCCCC2)C1=O 5291963 QCGWWZDOCLLWGP-HNNXBMFYSA-N 320.393 1.296 30 40 DDEB CS(=O)(=O)NC[C@@H]1CCCN(c2cccc(F)c2C#N)C1 71186375 FTOVXHTXVFVWHP-NSHDSACASA-N 311.382 1.463 30 40 DDEB C[C@H]1CN(c2nnc(/N=C/N3CCOCC3)s2)C[C@@H](C)O1 16949168 KJYUNKWMXUHYIJ-APYKZIECSA-N 311.411 1.144 30 40 DDEB CCOCCC/N=C(/NC[C@@H]1CCCO1)N[C@@H](C)COC 73579205 XODFHSVWJICIFC-KBPBESRZSA-N 301.431 1.162 30 40 DDEB CCC(CC)[C@@H]1CCN(/C(=N\C)NC[C@@H]2CN(C)CCN2C)C1 88860057 YOTNPOKDAMKTKL-IAGOWNOFSA-N 323.529 1.566 30 40 DDEB C#CCN1CCN(C(=O)c2cc3c([nH]c2=O)CCCCC3)CC1 89261736 IEOATBAEWQSQPD-UHFFFAOYSA-N 313.401 1.035 30 40 DDEB N#Cc1ncn(CC(=O)N[C@H]2CC[C@@H](c3cccc(F)c3)C2)n1 527026204 PWRJNLMKUXUJKG-OCCSQVGLSA-N 313.336 1.741 30 40 DDEB C=CCN(CC=C)C(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccccc1 72238041 QIGAKMLOKQLJNB-IAGOWNOFSA-N 314.385 1.786 30 40 DDEB N#Cc1cccc(CN2CCC[C@@H](C(=O)N3CCOCC3)C2)c1 9982884 CFAIKFGKGYWIRI-QGZVFWFLSA-N 313.401 1.629 30 40 DDEB N#Cc1ncn(CC(=O)c2cnc(N3CCCCC3)s2)n1 73327570 XLKUCZSFKCSYSC-UHFFFAOYSA-N 302.363 1.479 30 40 DDEB CS(=O)(=O)NCCCNc1ccc(C(F)(F)F)cc1C#N 96466414 UGOBJEHUZVQTMW-UHFFFAOYSA-N 321.324 1.928 30 40 DDEB COCCN(C(=O)c1ccn(C)c(=O)c1)c1ccc(C#N)cc1 96423997 AQAXRAYUGKHDAG-UHFFFAOYSA-N 311.341 1.550 30 40 DDEB C=CCN1C(=O)COC2(CCN(Cc3nccs3)CC2)[C@H]1C 96062238 SBGFTYAIPXZNEV-CYBMUJFWSA-N 321.446 1.911 30 40 DDEB CCc1nc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)no1 97047036 KBAVAIQEWRZLRC-UHFFFAOYSA-N 312.738 1.958 30 40 DDEB C=CCNC(=O)c1nnc2n(c1=O)CCN2c1ccc(C)cc1 12233662 JEIRBZWBBMCCII-UHFFFAOYSA-N 311.345 1.014 30 40 DDEB CCCS(=O)(=O)c1ccccc1C(=O)N(CC#N)CC#N 20612973 BPQLCEGHXUORFO-UHFFFAOYSA-N 305.359 1.360 30 40 DDEB CC(C)CNC(=O)[C@H](C#N)C(=O)c1cccc(-n2ccnn2)c1 101796020 YCIGWSQBETYXCO-CQSZACIVSA-N 311.345 1.362 30 40 DDEB O=C(O)C[C@@H]1C(=O)N2CCSC2=C1C(=O)c1ccccn1 103594612 QYEOCKLHJPDIHJ-QMMMGPOBSA-N 304.327 1.156 30 40 DDEB COc1cccc(-c2nc3sc(C#N)c(N)n3c(=O)c2C#N)c1 2181241 OAVHSQKKPJERSH-UHFFFAOYSA-N 323.337 1.757 30 40 DDEB CCc1[nH]c(C(=O)N[C@@H](C#N)[C@@H]2CCOC2)c(C)c1C(=O)OC 58420125 MNJSFOPDHNEXRQ-PWSUYJOCSA-N 319.361 1.331 30 40 DDEB N#Cc1ncn(CC(=O)N2CCCc3cc([N+](=O)[O-])ccc32)n1 14144383 JNIRHJHXNBJVOE-UHFFFAOYSA-N 312.289 1.037 30 40 DDEB CC1(C)Cc2c(C#N)c(S)nc(N3CCNCC3)c2CO1 19313084 JBYVXYRYVCLESX-UHFFFAOYSA-N 304.419 1.503 30 40 DDEB Cc1nn(-c2ccccn2)c2c1-c1[nH]c(=O)c(C#N)cc1CC2 4632332 CXQBPFBUKUBEMY-UHFFFAOYSA-N 303.325 1.901 30 40 DDEB O=C(O)[C@@H]1C[C@H]1C(=O)NCC#Cc1ccc(C(F)(F)F)cc1 96479917 VXXVQUSIAAMAMG-VXGBXAGGSA-N 311.259 1.894 30 40 DDEB C=CCNC(=S)N/N=C1/C(=O)N(CCC)c2ccccc21 136668683 PMFAKMLGKPQVRC-GHRIWEEISA-N 302.403 1.797 30 40 DDEB CN(C)c1cccc(C(=O)NCCCCCCC(=O)NO)c1 584566828 LJZNODBYBQANAC-UHFFFAOYSA-N 307.394 1.938 30 40 DDEB CN(C)c1ccnc(N2CCN(c3ccc(C#N)cn3)CC2)n1 770444252 JPCZBULMMFIUKZ-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB COc1ccc(OC)c(S(=O)(=O)N/N=C\c2cccn2C)c1 32568403 RUYOXAYEVOKSHG-GDNBJRDFSA-N 323.374 1.355 30 40 DDEB CC[C@](C)(CNc1nnc(C)c(C)c1C#N)N1CCOCC1 29620080 KNNYBWAVVSWTJQ-MRXNPFEDSA-N 303.410 1.878 30 40 DDEB N#Cc1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100339690 OAMIMFSANFVIFG-DCHZGTDWSA-N 317.348 1.945 30 40 DDEB O=C(O)COc1ccccc1/C=N\N1C(=O)CSC1=S 107160659 ARBOXZDPFNCSKQ-ACAGNQJTSA-N 310.356 1.344 30 40 DDEB C=CCNCc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 25264736 PFKMYUVXCSGEMM-UHFFFAOYSA-N 307.375 1.745 30 40 DDEB N#Cc1cccnc1NC[C@@H]([C@@H]1CCOC1)N1CCOCC1 58229945 FBQCQUYGLJAEOL-CABCVRRESA-N 302.378 1.102 30 40 DDEB C#CCCN1CCN(C(=O)c2cccc(OC)c2OC)CC1 58316486 UEFVMJNVTNICBF-UHFFFAOYSA-N 302.374 1.485 30 40 DDEB NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccccc32)cc1 18030775 FXNKQWYBLXKGFU-UHFFFAOYSA-N 301.327 1.407 30 40 DDEB in-vitro C=CCNC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 408706252 YPDBURFFMMYCBJ-UHFFFAOYSA-N 314.382 1.674 30 40 DDEB N#C[C@H]1COCCN1C(=O)c1ccc(Br)c(F)c1 96449670 WLEMHFJGPIHJFW-VIFPVBQESA-N 313.126 1.953 30 40 DDEB Cc1ccccc1Cc1nc(Cn2cnc(C#N)c2C#N)no1 97379982 JVEJEMACCYADTB-UHFFFAOYSA-N 304.313 1.957 30 40 DDEB O=C(C#Cc1ccccc1)N1CCC(c2ccnn2CCO)CC1 95986024 HODNGSZDWMCALD-UHFFFAOYSA-N 323.396 1.633 30 40 DDEB CCn1nccc1[C@H]1[C@@H]2C(=O)CC(C)(C)C[C@@H]2O[C@@H](N)[C@H]1C#N 408717923 ORUPQIJSFDJERM-ORDIRQJYSA-N 316.405 1.815 30 40 DDEB C=CCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)C1=O 409134970 QIOJKESXSIBMAJ-UXBLZVDNSA-N 319.273 1.388 30 40 DDEB C=CCOC(=O)CCCC(=O)Nc1cc(OC)nc(OC)n1 5512910 FQGCYWQUHCUDEZ-UHFFFAOYSA-N 309.322 1.332 30 40 DDEB N#Cc1cccnc1N1CCC(C(=O)NCC(F)(F)F)CC1 26776259 FJSJYBLIVQMMML-UHFFFAOYSA-N 312.295 1.848 30 40 DDEB CN(C)c1cc(N2CCN(c3ncccc3C#N)CC2)ncn1 891620657 HMPBQKXIJOAGOB-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB C=CCOC[C@H]1CN(Cc2cnn(CC)c2)Cc2nnn(C)c21 2055750607 JKEJPNVEHYWPBX-CQSZACIVSA-N 316.409 1.334 30 40 DDEB COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@H](C)[C@@H]1O 6175834 OEGMNTPJRJBUIK-JKBMUGKNSA-N 304.298 1.245 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nc2ncccn2n1 10074107 ZJPPOCVXJICPJZ-IINYFYTJSA-N 318.406 1.659 30 40 DDEB C[C@](C#N)(NC(=O)CN1C(=O)CC2(CCCCC2)C1=O)C1CC1 48331945 XAZIJLIOTPTFEI-MRXNPFEDSA-N 317.389 1.504 30 40 DDEB N#Cc1ccc(N2CCC(Nc3ccncc3C(N)=O)CC2)nc1 97140692 OGYWKYHYBBFCTD-UHFFFAOYSA-N 322.372 1.528 30 40 DDEB Cc1ccc(/C(O)=N/S(=O)(=O)c2ccccc2C)c(=O)[nH]1 62674039 TUTSMYZZPGIKIB-UHFFFAOYSA-N 306.343 1.685 30 40 DDEB N#C[C@H](c1ccccc1)[C@H]1CCCN1CC(=O)N1CCNC1=O 72898001 OAGZJCMEGGCPRB-HUUCEWRRSA-N 312.373 1.310 30 40 DDEB CCO[C@H]1C[C@H](O)C12CCN(C(=O)C1(C#N)CCCC1)CC2 89986269 IMHYZIWCNPHQSW-KBPBESRZSA-N 306.406 1.849 30 40 DDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(C)cc1 4387693 VHQBBDBRNQHWAV-AWEZNQCLSA-N 311.345 2.000 30 40 DDEB C=C(CC)C(=O)Nc1ccc(N2CCOCC2)cc1C(N)=O 1528060642 ISHPNPUPKUURBE-UHFFFAOYSA-N 303.362 1.527 30 40 DDEB C[C@@H]1CCNC(=O)[C@H]1NC(=O)NCc1cc(C#N)ccc1F 193888342 CZSBVZLPGRBKRT-RNCFNFMXSA-N 304.325 1.021 30 40 DDEB C#CC(C)(C)OC[C@@H](O)C[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1 226071999 UKUDAKQJQSYFTD-INIZCTEOSA-N 321.397 1.961 30 40 DDEB N#Cc1ccc(OC[C@H](O)Cn2cc(-n3cccc3)cn2)cc1 95438865 CLWYNIOBKMMXIX-MRXNPFEDSA-N 308.341 1.985 30 40 DDEB CC1=C(N(C)c2ncnc3[nH]ccc23)CN(C(=O)CC#N)CC1 1560406587 BTBSSLYDKUKSGW-UHFFFAOYSA-N 310.361 1.814 30 40 DDEB COC(=O)[C@@H](C#N)[C@@](C#N)(C(=O)OC)[C@@H]1CCCCCC1=O 85409321 YXDVCPLEVGUDPU-HFAKWTLXSA-N 306.318 1.132 30 40 DDEB C=CCNC(=O)COc1cccc2c(=O)n(CCOC)ccc12 4584331 KPGOXHRALQVJKZ-UHFFFAOYSA-N 316.357 1.329 30 40 DDEB N#CCn1ccn(-c2ccc(Br)cc2)c(=O)c1=O 22723484 BPIQQJLTMYESSL-UHFFFAOYSA-N 306.119 1.285 30 40 DDEB CC(C)[C@@H](/C(O)=N/c1ncn[nH]1)N1C(=O)c2ccccc2C1=O 4328104 XHZUPKPGIXKPCF-NSHDSACASA-N 313.317 1.714 30 40 DDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)cc1O)[C@H]1C=C[C@@H]2C12CC2 4474998 AOSRHVBECSSYLY-WIHLHEQOSA-N 324.336 1.629 30 40 DDEB C=C(Br)CN(CCOC)[C@H]1CCS(=O)(=O)C1 89944369 UQBUHUDZNINGAK-JTQLQIEISA-N 312.229 1.031 30 40 DDEB C=CCNC(=O)[C@@H]1CC(=O)N(CC)[C@H]1c1ccccc1OC 257218129 DBZCSSDFVDYADE-CJNGLKHVSA-N 302.374 1.907 30 40 DDEB Cc1cc(C(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)no1 1065947179 KQWGADWEOYXFBX-OKILXGFUSA-N 323.356 1.458 30 40 DDEB CCc1c(C)ncnc1N1CCN(c2ccc(C#N)cn2)CC1 1776009254 BQCOKMNBUPQUGM-UHFFFAOYSA-N 308.389 1.941 30 40 DDEB COC[C@@H](C)NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 40488873 JBERNDAAEQAYBT-GFCCVEGCSA-N 302.378 1.321 30 40 DDEB N#Cc1ccc(NC(=O)N2CCC[C@@H](CNC(N)=O)C2)cc1 40554323 WMGYGXRHWSFJFO-LBPRGKRZSA-N 301.350 1.470 30 40 DDEB CC(=O)NC1=NN=C(NC(C)=O)C1=NNc1cccc(Cl)c1 6692597 HFWHDMMZKMKVAO-UHFFFAOYSA-N 320.740 1.106 30 40 DDEB N#C[C@@H]1CN(C(=O)c2ccc(Br)s2)CCO1 106052917 RXKITNANIGUXDU-SSDOTTSWSA-N 301.165 1.875 30 40 DDEB S=C(NCCCN1CCOCC1)N/N=C/c1ccsc1 25357030 UOUDWPOYQQHMKJ-XNTDXEJSSA-N 312.464 1.268 30 40 DDEB CC(C)n1ccc(CC(=O)OCCNc2ncccc2C#N)n1 72310906 CLCYORQNBWQXGX-UHFFFAOYSA-N 313.361 1.928 30 40 DDEB Cc1cccc(OCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1 10365786 VPKYYTSFMJCRCR-KRWDZBQOSA-N 318.373 1.972 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCCC2)cc1 58343340 RXQVBVGNPLKFIH-HNNXBMFYSA-N 319.430 1.807 30 40 DDEB CN1CCc2nc(N)c(C#N)c(-c3ccc4c(c3)OCO4)c2C1 18241831 VNIHDGXJVJJCJH-UHFFFAOYSA-N 308.341 1.919 30 40 DDEB CN(C)S(=O)(=O)N1CCC(Oc2ccc(C#N)cc2)CC1 65626752 UQHGOGFUFDMGLB-UHFFFAOYSA-N 309.391 1.208 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1ccc(F)cc1F 69350304 SCGPIHUCQOKURO-UHFFFAOYSA-N 304.318 1.516 30 40 DDEB C#CCCCOC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1 71913746 OZEOAWANAWKUBO-DZGCQCFKSA-N 303.362 1.286 30 40 DDEB CC[C@@H](C(=O)N[C@@H](C#N)c1ccccc1F)N1CCCC1=O 95991472 RLMOQKIUSJEUAA-KBPBESRZSA-N 303.337 1.908 30 40 DDEB CS[C@@H]1C(C(=O)C2CC2)=C(CC(=O)O)C(=O)N1CC(C)C 62716443 KVTVRTFCDQOQAJ-OAHLLOKOSA-N 311.403 1.924 30 40 DDEB Cc1ccc([C@@H](C/N=C(/N)N2CCCC2)N2CCOCC2)cc1 75127451 CYXSUSVUOGLKBU-QGZVFWFLSA-N 316.449 1.779 30 40 DDEB N#Cc1ccc(N2CCC[C@H]2C(=O)N2CCOCC2)c(F)c1 96453425 RUWRQJUWTANMOY-HNNXBMFYSA-N 303.337 1.525 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)CC 252514726 CZARZIYGMIGFEG-GZBFAFLISA-N 307.371 1.660 30 40 DDEB N#Cc1ccc(S(=O)(=O)NCC2(OCCO)CCCC2)cc1 952965298 YSGSLVCRFGJTHK-UHFFFAOYSA-N 324.402 1.158 30 40 DDEB N#Cc1ccc(N2CCC(NS(=O)(=O)C3CC3)CC2)cc1 2086864873 OUTKDZITGSOSJT-UHFFFAOYSA-N 305.403 1.609 30 40 DDEB Cc1noc(C)c1CC(=O)OCC(=O)Nc1sccc1C#N 21493194 CQUPNGYRDLUMMH-UHFFFAOYSA-N 319.342 1.949 30 40 DDEB CCn1ccnc1CN1CCN(C[C@H](C#N)CCC#N)C[C@@H]1C 69630361 OWBXNFUCPYRACH-HOTGVXAUSA-N 314.437 1.853 30 40 DDEB C[C@H]1O[C@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O 4983926 XUWPJKDMEZSVTP-SFKPRXIGSA-N 300.266 1.171 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C(\C)Nc2ccc(F)cc2)C1=O 17835758 UBLKPKCPUYZMQW-XFXZXTDPSA-N 303.293 1.776 30 40 DDEB N#Cc1ccc(OC[C@H](O)Cn2nnc(-c3cccnc3)n2)cc1 58245897 OVMSDVAJCLBVLF-CQSZACIVSA-N 322.328 1.047 30 40 DDEB CC[C@H](C(=O)N1CCC(N/C(N)=N/C)CC1)c1ccccc1 58406123 VLINNKQFCOKSNA-HNNXBMFYSA-N 302.422 1.705 30 40 DDEB Cc1noc(C)c1S(=O)(=O)/N=C(\O)c1ccc2c(c1)CCO2 48491228 DXSRVWAXXITIAF-UHFFFAOYSA-N 322.342 1.920 30 40 DDEB CN(CCC#N)C(=O)CSc1nnc(C2CC2)n1C1CC1 8250157 WFMMRJGWEJAJNI-UHFFFAOYSA-N 305.407 1.955 30 40 DDEB CCN(CC(=O)N1CCNC1=O)[C@@H](C)c1ccc(C#N)cc1 71821754 BRBUSFFTROZUEJ-LBPRGKRZSA-N 300.362 1.493 30 40 DDEB C#CCN(Cc1cccc(C)n1)C(=O)c1c(C)cc(C)[nH]c1=O 72541884 GVGUJHZQSNVNMR-UHFFFAOYSA-N 309.369 1.971 30 40 DDEB Cc1cc(C#N)ccc1S(=O)(=O)NCc1cccc(N)c1 97094629 KCKSPIDAALTDPB-UHFFFAOYSA-N 301.371 1.927 30 40 DDEB C/N=C(/NCCNC(=O)C1CCCC1)NCc1ccc(F)cc1 73548254 DWYCYSFMJCAJIW-UHFFFAOYSA-N 320.412 1.797 30 40 DDEB NC(N=O)=C1C=CN(CC#CCN2C=CC(=C(N)N=O)C=C2)C=C1 38203592 DYFHCGHHCNPAAA-UHFFFAOYSA-N 324.344 1.549 30 40 DDEB CN(C)C(=O)CC1CCN(/C(O)=N/CC[C@H]2CCOC2)CC1 329654336 LTTJYIQYZFKDQL-AWEZNQCLSA-N 311.426 1.517 30 40 DDEB CCOc1ccccc1C(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1 225680943 WMNPVLCIUVTALW-UHFFFAOYSA-N 323.352 1.844 30 40 DDEB C[C@H](C#N)NS(=O)(=O)c1cc(Br)ccc1F 96484826 XEYBSMXBLCCNHB-ZCFIWIBFSA-N 307.144 1.779 30 40 DDEB C=C(C)COCCNC(=O)Nc1ccc(-n2nccn2)cc1 96474975 SWHCCERGMYGRIJ-UHFFFAOYSA-N 301.350 1.982 30 40 DDEB N#CCCCCS(=O)(=O)N1CC[C@H](CN2CCCCC2)C1 96428573 DPSNORUYLDKELQ-OAHLLOKOSA-N 313.467 1.818 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(O)c(O)c1 13496299 KSLXZVZLLJCENW-MHVLLUOQSA-N 312.325 1.629 30 40 DDEB Cc1nn(Cc2cc(=O)n3c(C)cccc3n2)c(=O)c(C#N)c1C 29889605 ARITXVPFXLTDJP-UHFFFAOYSA-N 321.340 1.096 30 40 DDEB COC[C@@H]1CN(C(=O)C2(C#N)CCCC2)Cc2cn(C)nc21 1614933050 NLEFCVSPSSIWEN-ZDUSSCGKSA-N 302.378 1.576 30 40 DDEB N#C[C@@H](C(=O)c1ccc(Br)o1)C(=O)N1CCCC1 100871122 HJASXRARZCYMBF-QMMMGPOBSA-N 311.135 1.987 30 40 DDEB C=CCn1c2c(c(=O)[nH]c1=S)CN(C[C@@H]1CCCO1)CN2 20567691 DDBWUOAUUJKZIO-JTQLQIEISA-N 308.407 1.456 30 40 DDEB C=CCNC(=O)NC[C@@H]1CC(=O)N(CCc2ccccc2)C1 79101211 XRKVHTVNPWUQJP-HNNXBMFYSA-N 301.390 1.563 30 40 DDEB N#Cc1ccc(NC(=O)COCC(=O)Nc2cccnc2)cc1 4677694 WYCBRKKXQKNPMZ-UHFFFAOYSA-N 310.313 1.547 30 40 DDEB O=C[C@@]12[C@@H]3[C@@H]4[C@H]5[C@@H]6[C@H](CC[C@H]36)O[C@H]1[C@@H]5[C@@H]1[C@@H]3CC[C@H](O)[C@@H]3[C@@H]2[C@H]41 104287111 UGZDBBQRNAWFTH-KWAHICPUSA-N 312.409 1.734 30 40 DDEB COC(=O)C(C)(C)N(C)C(=O)[C@@H](C)Oc1ccccc1C#N 65554196 ZCRGAUBCEUMCHT-LLVKDONJSA-N 304.346 1.736 30 40 DDEB COC(=O)CCCN1CCN([C@H](C#N)c2ccccc2)CC1 88524088 SJJYWOJGWRHUAP-MRXNPFEDSA-N 301.390 1.822 30 40 DDEB C=C(Br)CN[C@H](C(=O)N1CCOCC1)C(C)C 95985491 PJLBLJHNYRALSI-NSHDSACASA-N 305.216 1.368 30 40 DDEB CC1(C)CN(Cc2nc3ccccc3c(=O)n2CC#N)CCO1 30196602 HRVXYUKVRNTHHT-UHFFFAOYSA-N 312.373 1.531 30 40 DDEB N#Cc1ccc(CN2CCN(c3cccc(F)n3)CC2=O)cc1 78399941 FFVPAUZWDPGEOB-UHFFFAOYSA-N 310.332 1.941 30 40 DDEB COc1ccc(Br)cc1C(=O)Cn1cnc(C#N)n1 65553943 JSRWGXCWUVNFBI-UHFFFAOYSA-N 321.134 1.804 30 40 DDEB C[C@@H](CS(C)(=O)=O)N(C(=O)c1cccc(C#N)c1)C1CC1 71904484 ZQOPYQQNHJFFIF-NSHDSACASA-N 306.387 1.596 30 40 DDEB N#Cc1nccnc1N1C[C@@H]2OCCN(Cc3ccccc3)[C@H]2C1 96469748 OQPAMLSYGFXFAJ-IRXDYDNUSA-N 321.384 1.438 30 40 DDEB Cc1cc(N2CCN(c3cc(C#N)ccn3)CC2)nc(N(C)C)n1 1888843778 OAKZGLNGVJBMFM-UHFFFAOYSA-N 323.404 1.444 30 40 DDEB N#Cc1cccc(CN2CCN(C(=O)N3CCOCC3)CC2)c1 24251606 RSHGUQPIBUWPJT-UHFFFAOYSA-N 314.389 1.128 30 40 DDEB O=C(NCC#Cc1ccccc1)[C@@H]1CC(=O)N(C2CCCC2)C1 55317139 YEPNGVMWNXGJPY-MRXNPFEDSA-N 310.397 1.945 30 40 DDEB N#Cc1ccc(NC(=O)NC[C@@H]2CN3CCC[C@H]3CO2)cc1 64345649 AAVMQCOHSVEYRY-LSDHHAIUSA-N 300.362 1.543 30 40 DDEB COCCNC(=S)N/N=C1\C(O)=Nc2c(C)cc(C)cc21 13637637 JYUFYDLBMIWKQS-UHFFFAOYSA-N 306.391 1.720 30 40 DDEB NC(=O)COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1 4594107 ZYRATCJQUPGQHJ-GDNBJRDFSA-N 322.320 1.895 30 40 DDEB Cc1nn(CC(=O)N(C)[C@@H](C)c2ccccc2)c(=O)c(C#N)c1C 7384972 XSPPQGZWRBXVDW-AWEZNQCLSA-N 324.384 1.951 30 40 DDEB C=CCNC(=O)CCC(=O)Nc1cccc(C(=O)NCC=C)c1 16740173 DSLHSQYJILKPLD-UHFFFAOYSA-N 315.373 1.623 30 40 DDEB CN(C)[C@@H]1CCCN(C(=O)NCCOc2ccc(C#N)cc2)C1 74736870 XNKQCUBEXCQLFG-OAHLLOKOSA-N 316.405 1.673 30 40 DDEB O=C(O)CCSC1=CC(=O)C(SCCC(=O)O)=CC1=O 1698424 VJLCVMNLDCECNX-UHFFFAOYSA-N 316.356 1.322 30 40 DDEB biogenic N#Cc1ccc(OC[C@@H](O)Cn2cc(-n3cccc3)cn2)cc1 95438864 CLWYNIOBKMMXIX-INIZCTEOSA-N 308.341 1.985 30 40 DDEB C=CCO[C@H](C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 96134019 PQHYSJMFQGBGGD-CYBMUJFWSA-N 320.364 1.701 30 40 DDEB C=C(C)C(=O)N1C[C@@H]2OCCN(Cc3csc(C)n3)[C@H]2C1 2056224853 ZKMVOIZUBJGTCZ-KBPBESRZSA-N 307.419 1.439 30 40 DDEB N#Cc1ccnc(N2CC[C@H](COc3ccc4nccn4n3)C2)n1 2087030048 VLQUBSYNBBRXCA-LBPRGKRZSA-N 321.344 1.296 30 40 DDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccc(F)c1 4786630 WRHHBSDVLFXQHD-ZDUSSCGKSA-N 315.308 1.830 30 40 DDEB CC1(C)[C@]2(C(=O)N(CCC#N)CCC#N)CC[C@@]1(C)C(=O)O2 2666508 FQMIYILVTRWRNS-JKSUJKDBSA-N 303.362 1.764 30 40 DDEB CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CCCO1 47010566 NPURDODEUQYRBP-INIZCTEOSA-N 301.390 1.627 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)c1csc(-c2ccccc2OC)n1 104055487 IEKRUQHRSKYZKX-JTQLQIEISA-N 315.354 1.887 30 40 DDEB C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1 9259821 VNEZJELBLHZHTL-UKTHLTGXSA-N 316.313 1.317 30 40 DDEB Cc1cnn([C@H](C)[C@@H](C)NCC(=O)N[C@](C)(C#N)C2CC2)c1 106845569 VGWXKJNADDVJMI-XJKCOSOUSA-N 303.410 1.539 30 40 DDEB Cc1nn(C[C@H](O)COCc2ccccc2)c(=O)c(C#N)c1C 28915632 HLKITNHDDQBQGQ-HNNXBMFYSA-N 313.357 1.310 30 40 DDEB CCOc1ccc(/C=N/Nc2nc(O)nnc2C)cc1OC 13524243 JMVYTEPRPHUMBV-OVCLIPMQSA-N 303.322 1.739 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1n[nH]c(=O)n1C1CC1 8504098 LBKROSVGTISSBS-YMTOWFKASA-N 323.422 1.441 30 40 DDEB Cc1cc(C)nc(NNS(=O)(=O)c2cccc(C#N)c2)n1 7385662 KTLRWOZKIXUAAS-UHFFFAOYSA-N 303.347 1.271 30 40 DDEB C=CCNC(=S)N/N=C(\C)c1ccc(-n2cncn2)cc1 7781518 VWJLZBDLVCABQA-WOJGMQOQSA-N 300.391 1.641 30 40 DDEB C[C@@](C#N)(CCc1ccccc1)NC(=O)CCS(C)(=O)=O 95418100 USUYLNMEHYTAQA-HNNXBMFYSA-N 308.403 1.452 30 40 DDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)C(F)(F)F)[C@@H]1SC 62716334 YARXRCIIIFLQOS-JTQLQIEISA-N 311.281 1.440 30 40 DDEB C=CCN1C(=O)CC[C@@]12CCCN(C(=O)c1ccnn1C)CC2 96071938 ILVALUBKJKVVCZ-QGZVFWFLSA-N 316.405 1.593 30 40 DDEB O=S(=O)(NCC#CCN1CCCC1)c1cc(F)cc(F)c1 75164730 VMGLEXABCNZQIA-UHFFFAOYSA-N 314.357 1.342 30 40 DDEB CC(=O)/C(=N\Nc1ccc2c(c1)OCO2)C(=O)C(F)(F)F 100068053 SQYDZGKHKGKURC-LICLKQGHSA-N 302.208 1.904 30 40 DDEB N#Cc1ccccc1OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 15542732 GWHRHERIVLSLJV-UHFFFAOYSA-N 308.297 1.745 30 40 DDEB CC1(C)OB(c2cccc(CNS(C)(=O)=O)c2)OC1(C)C 201581518 IILIUXDZJZWILP-UHFFFAOYSA-N 311.212 1.035 30 40 DDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)cc1)OC 813475 UFYPRWXVIHWJKR-CQSZACIVSA-N 321.329 1.296 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3cccc(F)c3)[C@@]12C#N 103010473 UJXFATCZGXBJMK-FPMFFAJLSA-N 300.293 1.260 30 40 DDEB N#Cc1cnc2ccccc2c1N1CCN(CCC(=O)O)CC1 71798569 NTTVOFRFJMJVCD-UHFFFAOYSA-N 310.357 1.703 30 40 DDEB C[C@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C(=O)N[C@@]1(O)[C@@H]2C 102718158 AZXRGFZUTBOBIM-XKTXQELYSA-N 320.352 1.418 30 40 DDEB CC1=C[C@@]2(C)[C@@H]([C@@H]3C(C)=C[C@]2(C)C(=O)[C@@]3(C)O)[C@](C)(O)C1=O 101843507 WBZCZIHIHOEFJK-KCOKCTHXSA-N 304.386 1.805 30 40 DDEB Cc1ccc(C(N)=O)cc1NCC(=O)N[C@@](C)(C#N)C(C)C 58251224 VPFNUSUOAGJYRY-INIZCTEOSA-N 302.378 1.560 30 40 DDEB Cn1cc(C#N)c(NC(=O)CCNc2ccccc2[N+](=O)[O-])n1 72310512 IECDHASLFPFOCK-UHFFFAOYSA-N 314.305 1.641 30 40 DDEB C=CCN1C(=O)C(=O)N(CCOc2ccccc2OC)C1=O 44978081 FNKSSGOQYIUQPZ-UHFFFAOYSA-N 304.302 1.051 30 40 DDEB CC(C)CN1CCO[C@@H](CNC(=O)c2cccc(C#N)c2)C1 28011864 MNDMFKNBKULGAQ-INIZCTEOSA-N 301.390 1.645 30 40 DDEB C[C@H](NC(=O)Nc1cccc(C#N)c1)C(=O)N1CCSCC1 65565309 MBBUKHXLCADOHR-NSHDSACASA-N 318.402 1.644 30 40 DDEB CCn1nccc1[C@H]1[C@H]2C(=O)CC(C)(C)C[C@@H]2O[C@@H](N)[C@H]1C#N 408717922 ORUPQIJSFDJERM-CUXOXCPVSA-N 316.405 1.815 30 40 DDEB C=CCN1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2 7778825 LKEYDRAUNXXHJC-CYBMUJFWSA-N 303.749 1.976 30 40 DDEB C=CCOc1ccc(/C=c2/sc3ncnn3c2=O)cc1OC 16733356 KBDSXCZZYZCBJG-MDWZMJQESA-N 315.354 1.272 30 40 DDEB C#CCOc1ccc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OC 409125830 KODUKNIVLPRDLM-JLHYYAGUSA-N 312.325 1.786 30 40 DDEB CS(=O)(=O)N[C@H]1CCCN(c2ccc(C#N)c(Cl)c2)C1 131351140 HSWMHLBRJNXGHU-NSHDSACASA-N 313.810 1.730 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)C1(C#N)C#N 218139877 NREXYFRLCSMCEL-CHWSQXEVSA-N 304.327 1.349 30 40 DDEB C=CCN1CC[C@]2(CN(C(=O)C3CC(F)(F)C3)C[C@H]2C)C1=O 1614938412 YXFULOBMLYRRGZ-IAQYHMDHSA-N 312.360 1.915 30 40 DDEB C=CCN1CCCC12CCN(C(=O)c1cc(OC)no1)CC2 2055822715 LXJHIZUONLRCMW-UHFFFAOYSA-N 305.378 1.940 30 40 DDEB N#Cc1c(F)cccc1NCc1ccc(S(N)(=O)=O)cc1 40463407 BFTSLQYKLXKKKJ-UHFFFAOYSA-N 305.334 1.957 30 40 DDEB Cc1nc(N2CCN(CCO)CC2)c(C#N)c2c1CCCC2 20591300 IPOLSQOZMKKNAK-UHFFFAOYSA-N 300.406 1.255 30 40 DDEB COC1=C(NC(C)(C)C)C(=O)C(OC)=C(NC(C)(C)C)C1=O 1680319 PEFJSTCRPOMUGA-UHFFFAOYSA-N 310.394 1.630 30 40 DDEB COC(=O)c1sccc1S(=O)(=O)N(C)C[C@@H](C)C#N 32927632 FFSYVELDYSTNFA-QMMMGPOBSA-N 302.377 1.315 30 40 DDEB C#Cc1cccc(NC(=O)CNC(=O)CSC(F)(F)F)c1 58214978 RAWJLDGKWYWKLT-UHFFFAOYSA-N 316.304 1.976 30 40 DDEB C#CCNC(=O)CSc1nnc(Cc2cccs2)n1C 8776577 VQQJAVGXUUNDIS-UHFFFAOYSA-N 306.416 1.309 30 40 DDEB N#Cc1ncn(CC(=O)Nc2cc3c(cc2Cl)OCO3)n1 12861636 YGYDKQRXQZVLLD-UHFFFAOYSA-N 305.681 1.171 30 40 DDEB C#CCOc1c(Cl)cc(/C=N/N2CC(=O)NC2=O)cc1OC 8217369 MPQIHGNZOWZFMZ-FRKPEAEDSA-N 321.720 1.246 30 40 DDEB COCCN1C(=O)/C(=C/C(=O)OC)S/C1=N\c1ccccc1 16956715 BSVXXCPTWYFDIQ-LYZHNOTLSA-N 320.370 1.953 30 40 DDEB N#Cc1cccc(NC(=O)N2CCC(CS(N)(=O)=O)CC2)c1 69584243 VOENYCCTBBDHIQ-UHFFFAOYSA-N 322.390 1.091 30 40 DDEB N#Cc1cc(F)c(N2CCC[C@@H](CS(N)(=O)=O)C2)c(F)c1 75051262 ULUFOFWFAFFQHW-SECBINFHSA-N 315.345 1.341 30 40 DDEB C[C@@H](O)[C@H]1CN(c2ncc(Br)cc2C#N)CCO1 518724222 NFUZTFCJYZVUFY-LDYMZIIASA-N 312.167 1.302 30 40 DDEB C=CCN(CCO)S(=O)(=O)c1ccc(C(F)(F)F)nc1 96501186 BRVMDYYGNJSNPY-UHFFFAOYSA-N 310.297 1.269 30 40 DDEB C=CCNC(=O)CN1CCCN(c2nc3ccccc3[nH]2)CC1 69617932 FYGOLCUQDMPACT-UHFFFAOYSA-N 313.405 1.377 30 40 DDEB CCN(CC)C[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 1684420 HJORXTHPGVRDBO-LLUUXILJSA-N 310.310 1.684 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(F)cc3)[C@@]12C#N 19875096 IQIFVAFWCNUUBH-IACUBPJLSA-N 300.293 1.260 30 40 DDEB COC(=O)[C@H]1C(=O)C=C(N2CCOCC2)C[C@H]1c1ccccc1 112954 LFLINBLWDSFKPO-DOTOQJQBSA-N 315.369 1.748 30 40 DDEB COC[C@@](O)(CNC(=O)c1ccc(C#N)cc1)c1ccccc1 575608194 QHVQDFZTYVVJHE-SFHVURJKSA-N 310.353 1.822 30 40 DDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)cc1 5831772 XAIPMDHFAGPZDH-CQSZACIVSA-N 305.330 1.626 30 40 DDEB biogenic O=C(O)CN1C(=S)SC(=O)/C1=C\c1ccc2c(c1)OCO2 40227653 PBUQZYKIYOWJBW-FPYGCLRLSA-N 323.351 1.701 30 40 DDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C)cc1)OC 813440 LYTRZNJNRYYYMK-OAHLLOKOSA-N 319.357 1.898 30 40 DDEB O=[N+]([O-])c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1 1675648 BHABYISZMMALPA-VGOFMYFVSA-N 322.302 1.683 30 40 DDEB c1ccc2c(c1)/C(=N\NC1=NCCN1)c1nc3ccccc3nc1-2 101072541 WCLJQMYGKXYTLB-XQNSMLJCSA-N 314.352 1.911 30 40 DDEB N#Cc1cn(C2CC2)c(=O)n(C[C@@H](O)c2ccccc2F)c1=O 44910906 PZYCPQSMHSCICB-CQSZACIVSA-N 315.304 1.089 30 40 DDEB N#Cc1ccnc(N2CCN([C@H](C(N)=O)c3ccccc3)CC2)c1 29447786 VGZKPBRUBYDKLF-KRWDZBQOSA-N 321.384 1.302 30 40 DDEB C#CCn1c(=O)n(S(=O)(=O)c2ccccc2)c2ccccc21 8295440 VSKFNKMSTFZJPM-UHFFFAOYSA-N 312.350 1.673 30 40 DDEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O 409125879 DDSVOWLVFCAHSO-WEVVVXLNSA-N 319.273 1.388 30 40 DDEB C[C@@H](C(=O)[C@H](C#N)C(=O)Nc1ccccn1)N1CCCCCC1 123953088 ABKPNHQZTRHZCB-KBPBESRZSA-N 314.389 1.993 30 40 DDEB OCCOc1ccc(Br)cc1/C=N/n1cnnc1 408718990 DNUHYLSAMVHSDO-GIDUJCDVSA-N 311.139 1.294 30 40 DDEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)NC(=O)[C@@H]12 408973475 BAUBMWOSZAZKIG-ZNVHBHFFSA-N 317.344 1.693 30 40 DDEB CCn1cc(C#N)c(=O)n(Cc2cccc([N+](=O)[O-])c2C)c1=O 298617529 WCDPNKMJZBPCIB-UHFFFAOYSA-N 314.301 1.167 30 40 DDEB C/N=C1/S[C@@H](CC(=O)Nc2ccc(F)cc2F)C(=O)N1C 105789257 AAYQZRDMHOADPE-CDSOTZFASA-N 313.329 1.853 30 40 DDEB COc1cc(/C=N/NC(N)=S)cc(Br)c1O 6089314 HEBLSLVQNCDJRA-UUILKARUSA-N 304.169 1.330 30 40 DDEB C=CCn1c(=O)c2ccccc2n2c(SCC(C)=O)nnc12 4404882 BPLDADJOHUMGHS-UHFFFAOYSA-N 314.370 1.911 30 40 DDEB CC(C)NC(=O)[C@H](C)N1CCN(Cc2ccc(C#N)cc2)CC1 23257905 WGRWQKVOSXGJMC-HNNXBMFYSA-N 314.433 1.589 30 40 DDEB N#CCCN1CCN(C(=O)c2ccc(Br)o2)CC1 51352616 DAHQLBVLSNERSY-UHFFFAOYSA-N 312.167 1.714 30 40 DDEB CCn1nnnc1SCC(=O)N(CCC#N)Cc1ccco1 21739947 ZUFOQXMTZLIXAK-UHFFFAOYSA-N 320.378 1.321 30 40 DDEB C/C(=N\[C@](C)(CO)CCO)c1c(O)c2ccccc2n(C)c1=O 101156755 WEXGUEPSKYWINH-SZLZGVTBSA-N 318.373 1.187 30 40 DDEB C=CCNC(=O)c1ccc(OCC)c(S(=O)(=O)NCC)c1 408696892 FUTLANAJGHJSQU-UHFFFAOYSA-N 312.391 1.299 30 40 DDEB Cc1nc(C)n(C[C@@H]2CCCN2c2nnc(C)c(C)c2C#N)n1 69877100 OLSQYWPMKHTBRN-AWEZNQCLSA-N 311.393 1.842 30 40 DDEB COc1cccc(/C=N/Nc2[nH]c(=O)nnc2C)c1OC(C)C 4368064 NLJDFAVHKDTAKO-LZYBPNLTSA-N 317.349 1.715 30 40 DDEB C=CCNC(=O)CN1CCN(c2ccc(C#N)c(Cl)c2)CC1 65576077 RJGJMTFKGGOAKH-UHFFFAOYSA-N 318.808 1.636 30 40 DDEB C/N=C1\S/C(=C/c2ccccc2OCC(=O)OC)C(=O)N1C 4696388 YLOIUKTVYYWMFS-FSPLNVSGSA-N 320.370 1.770 30 40 DDEB N#Cc1ccccc1CN1CCC(C(=O)N2CCOCC2)CC1 16340111 CBNRBBREAGRVNP-UHFFFAOYSA-N 313.401 1.629 30 40 DDEB CCN(CC)C(=O)CN(C)S(=O)(=O)c1cccc(C#N)c1 8167694 HVWLGCKLOJVSIN-UHFFFAOYSA-N 309.391 1.047 30 40 DDEB CCN(CC)C(=O)[C@@H]1CSCN1C(=O)c1ccc(C#N)cc1 69507930 VBPCOELLZJGUNK-AWEZNQCLSA-N 317.414 1.942 30 40 DDEB C=CCNC(=O)c1ccc(NC(=O)N(C)CCN(C)C)cc1 72309871 JRPWZQBIFUZLOV-UHFFFAOYSA-N 304.394 1.628 30 40 DDEB Cc1cc(OCC(=O)N2C[C@@H](C)O[C@H](C)C2)c(C#N)c(C)n1 84076926 SYFHZRBSBHXJLF-VXGBXAGGSA-N 303.362 1.585 30 40 DDEB Cc1cc[nH]c(=O)c1/C(O)=N/c1nncn1Cc1ccccc1 97050604 MJCWBWMRRQQMIG-UHFFFAOYSA-N 309.329 1.959 30 40 DDEB CCCN/C(=N/CC)NCCCS(=O)(=O)c1ccccc1 73483828 YFNRCHNAGOOTCR-UHFFFAOYSA-N 311.451 1.816 30 40 DDEB N#C[C@@H](C(=O)CCNC(=O)OCC(F)(F)F)c1ccccn1 79334958 OSOFKWNFAURLDM-SECBINFHSA-N 315.251 1.936 30 40 DDEB C=C1CC[C@H]2[C@H](CS(=O)(=O)O)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 96023577 IDSMFDGIKYVJPL-PEDHHIEDSA-N 312.387 1.964 30 40 DDEB biogenic CS(=O)(=O)c1cccc(C(=O)N(CCC#N)CCC#N)c1 58392712 GSCXSJHTBSFRBR-UHFFFAOYSA-N 305.359 1.360 30 40 DDEB Cc1cccc(-c2c(C#N)c(N)nc3c2c(=O)[nH]c(=O)n3C)c1 19960974 DTMJSIVTDQGEIU-UHFFFAOYSA-N 307.313 1.051 30 40 DDEB CSc1nc(C)nc(N/C=C(/C(C)=O)C(=O)C(F)(F)F)n1 100301932 ZSHYUMXPANGYRX-DAXSKMNVSA-N 320.296 1.918 30 40 DDEB N#Cc1ccnc(OCC2CCN(C[C@@H]3COCCO3)CC2)c1 1849909153 DFYPHQVOFYEUMP-MRXNPFEDSA-N 317.389 1.459 30 40 DDEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)CC3(O)CCC3)[C@H]2C1 1565554588 VKMSBGMEFYKUQK-KKUMJFAQSA-N 309.406 1.500 30 40 DDEB O=[N+]([O-])c1ccc(/C(O)=C\C=N\CCN2CCNCC2)cc1 101187676 ZVJBPMNGRVZXSE-IAGONARPSA-N 304.350 1.470 30 40 DDEB C=CCCO[C@@H](C)C(=O)N1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 78900729 XMBPQZAPJOKWDJ-RYUDHWBXSA-N 320.393 1.196 30 40 DDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1cccc(C(N)=O)c1 25332931 JCRCIFAFGPPTHG-GFCCVEGCSA-N 323.352 1.741 30 40 DDEB CC(C)[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(F)cc1 12552007 KBKQTMQTGCMOPY-HNNXBMFYSA-N 301.325 1.802 30 40 DDEB N#Cc1ccc(NCCNS(=O)(=O)c2ccccc2)nc1 12874980 HPXCNBVDJWZYTP-UHFFFAOYSA-N 302.359 1.344 30 40 DDEB Cc1cc(Br)ccc1NC(=O)Cn1cnc(C#N)n1 14143658 ZNLIHDSUYSGMES-UHFFFAOYSA-N 320.150 1.859 30 40 DDEB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(=NO)CC2)cc1 9256942 MSYKQLQAGPYZCF-UHFFFAOYSA-N 311.363 1.260 30 40 DDEB N#Cc1cc(NC(=O)C(=O)NCCc2nccs2)ccc1F 69896594 WODYMZCPICHDGI-UHFFFAOYSA-N 318.333 1.451 30 40 DDEB CN(Cc1ccc(Cl)cc1)c1c(C#N)c(=O)n(C)c(=O)n1C 9690057 ILZFTTYCLMOHHE-UHFFFAOYSA-N 318.764 1.245 30 40 DDEB C=CCOC[C@H]1CN(Cc2nccn2C)Cc2ccnn2C1 96189011 FSWHLKQQTSBMHR-AWEZNQCLSA-N 301.394 1.451 30 40 DDEB CS(=O)(=O)NCC#CCOc1cccc(C(F)(F)F)c1 90730568 VAYRFUNWXCYQSN-UHFFFAOYSA-N 307.293 1.637 30 40 DDEB CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OCC(=O)O 5652023 PQMYPUHARJJFQU-WDZFZDKYSA-N 305.286 1.865 30 40 DDEB COC(=O)C1CCN(C(=O)COc2ccc(C#N)cc2)CC1 15924654 ICWHLGHQHFKVCQ-UHFFFAOYSA-N 302.330 1.349 30 40 DDEB N#CCCNC(=O)CN1CCC([C@H](O)c2ccccc2)CC1 29479858 GLCZWFBIBNURGL-QGZVFWFLSA-N 301.390 1.462 30 40 DDEB C=C(C)CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 40398 NHAUEJOGHIRVLE-UHFFFAOYSA-N 313.155 1.152 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3cccc(F)c3)[C@]12C#N 103010462 UJXFATCZGXBJMK-XBFCOCLRSA-N 300.293 1.260 30 40 DDEB COC(=O)C[C@H]1C=C[C@H](OC)[C@]2(C)C(=O)C(OC)=CC(=O)[C@@H]12 8652643 ZVIXZWVDYMJGBD-FJCQRKNWSA-N 308.330 1.055 30 40 DDEB C[C@@H](NC(=O)c1ccco1)C(=O)N(C)Cc1cccc(C#N)c1 25100818 HUQPRDHETWCERB-GFCCVEGCSA-N 311.341 1.928 30 40 DDEB Cc1cc(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)no1 58149805 VRMUPEQHOFKKSR-UHFFFAOYSA-N 311.345 1.649 30 40 DDEB N#CC1(NC(=O)Cn2cc(Br)ccc2=O)CCCC1 7777145 LYPJPPRSSARISY-UHFFFAOYSA-N 324.178 1.563 30 40 DDEB Cc1cccc(S(=O)(=O)N[C@H]2CCC[C@@]2(C)CO)c1C#N 95442331 MAUSHFDLKHMPIE-GJZGRUSLSA-N 308.403 1.696 30 40 DDEB Oc1cccc(/C=N\NC(=S)N/N=C/c2cccc(O)c2)c1 38799004 WRLBBUOCAZZGJO-ZAGBYUSBSA-N 314.370 1.930 30 40 DDEB N#Cc1ccc(N2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)nc1 96483625 OXUUOPAZTQNADO-LBPRGKRZSA-N 310.317 1.947 30 40 DDEB C=CCOC[C@H]1CN(C(=O)c2cnccn2)Cc2ccnn2C1 96189024 PHVHAVWIOBVUMS-ZDUSSCGKSA-N 313.361 1.148 30 40 DDEB Cc1nn(C)c(C)c1CC(=O)N1CC(Oc2ccc(C#N)cc2)C1 97378107 JVVKEVNUKNPYFZ-UHFFFAOYSA-N 324.384 1.741 30 40 DDEB N#Cc1cccc(OC[C@@H]2CO[C@@H]3CN(Cc4c[nH]cn4)C[C@H]23)c1 96215941 XAGMEMVNGOVBNE-ZTFGCOKTSA-N 324.384 1.807 30 40 DDEB CC1(C)CC(=O)C(=CNn2cnc3ccccc3c2=O)C(=O)C1 96129909 HTLYYRFLLFFQPW-UHFFFAOYSA-N 311.341 1.782 30 40 DDEB O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1cccc2ccccc12 19319182 KRAYMTTVVMSKCY-UHFFFAOYSA-N 309.393 1.531 30 40 DDEB CCN(CC)C[C@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 1684418 HJORXTHPGVRDBO-NGPAHMQLSA-N 310.310 1.684 30 40 DDEB CC(C)(C)c1n[nH]c([C@H]2CN(C(=O)C3(C#N)CCC3)CCO2)n1 76046241 XJABPKDXNWDBAO-LLVKDONJSA-N 317.393 1.696 30 40 DDEB CN(C)C(=O)CNc1ccc(OCC(F)(F)F)c(C#N)c1 55849717 ZQNOYXFWZFDIHS-UHFFFAOYSA-N 301.268 1.999 30 40 DDEB N#Cc1ccc(COC(=O)CSc2nnc(N)s2)cc1 3356701 PPUGZVKKLJREHN-UHFFFAOYSA-N 306.372 1.827 30 40 DDEB N#Cc1ccc(COC(=O)c2ccc(-n3cnnn3)cc2)cc1 3416654 UWAOCZUMADGFNL-UHFFFAOYSA-N 305.297 1.891 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1ccc(OC)cc1C 69737816 CJBILFQXFGGQAI-UHFFFAOYSA-N 312.391 1.554 30 40 DDEB N#CCc1ccc(OCC(=O)N2CCN3CCCC[C@@H]3C2)cc1 71839690 NUCAJDOQNFWCSA-MRXNPFEDSA-N 313.401 1.828 30 40 DDEB COc1ccc(/C=N/Nc2nc(O)c(CC(=O)O)s2)cc1 36643823 JACSSOINOFYATG-VGOFMYFVSA-N 307.331 1.930 30 40 DDEB N#Cc1ccc(CN2CC[C@H](NC(=O)c3ccoc3)C2=O)cc1 192123606 ROGKXLVKBPKDFC-HNNXBMFYSA-N 309.325 1.682 30 40 DDEB CCCCCCC[C@@H]1OC(=O)CC[C@H](O)C=C[C@H](O)[C@@H]1O 585660641 NGMQJZCKXKTQID-HOSILWTGSA-N 300.395 1.691 30 40 DDEB biogenic,in-vitro CNC(=S)N/N=C(/C)CCC/C(C)=N\NC(=S)NC 17020377 IBBJVLJKTNANGK-SFGFDRCGSA-N 302.473 1.096 30 40 DDEB N#CCNC(=O)c1ccc(F)cc1I 84344389 CIKZWVGXVOWSRK-UHFFFAOYSA-N 304.062 1.684 30 40 DDEB C=CCCS(=O)(=O)N1CCC[C@@H](c2nncn2C2CC2)C1 96501246 NWTOHKMPSGJCJF-GFCCVEGCSA-N 310.423 1.698 30 40 DDEB CC#CCN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C#N)cc1 95944290 MSKUUWIGXZLCQH-OAHLLOKOSA-N 318.398 1.751 30 40 DDEB COCCN/C(=N/Cc1cccs1)NC[C@@H]1CCCCO1 75583045 IYICSCGCLPJJMR-ZDUSSCGKSA-N 311.451 1.999 30 40 DDEB Cc1ncc(/C(O)=N/C[C@@H](C)c2nncn2C)c(C2CC2)n1 329816599 FACYQRMFKGTAPB-SECBINFHSA-N 300.366 1.899 30 40 DDEB COC(=O)C[C@@H]1C(=O)NCCN1CC#Cc1ccc(Cl)cc1 95408716 NSPBQXQCBWVCSK-CQSZACIVSA-N 320.776 1.055 30 40 DDEB Cn1c(=O)oc2c(C(=O)OC3CCN(CC#N)CC3)cccc21 95441506 NJDACTBQUXAXJR-UHFFFAOYSA-N 315.329 1.276 30 40 DDEB Cc1ccc(S(=O)(=O)NN=C2CCS(=O)CC2)cc1 5103641 SAGWCVOPHKTGMX-UHFFFAOYSA-N 300.405 1.172 30 40 DDEB C=CCNC(=O)N[C@@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1 4479766 MXZONLIGBMTJOB-LLVKDONJSA-N 319.361 1.294 30 40 DDEB C=CCc1ccc(OCC(=O)N2CCC[C@@H](O)C2)c(OC)c1 32721967 NVOWYPOBUFONSP-CQSZACIVSA-N 305.374 1.786 30 40 DDEB CC(=O)OC[C@@H]1O[C@@H](c2ccccc2)C/C(=N\O)[C@H]1OC(C)=O 104230668 DANCIJGQPXXCDT-UEJJJKNBSA-N 321.329 1.842 30 40 DDEB 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(O)cc1O 100231907 SARFGFVEVQWMID-HSEZBDLYSA-N 324.336 1.485 30 40 DDEB CC1CCN(C(=O)[C@@H](C)Sc2nc(N)cc(N)c2C#N)CC1 12567804 ZSJSKKUCRSIJHY-SNVBAGLBSA-N 319.434 1.857 30 40 DDEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100339694 OAMIMFSANFVIFG-AFDRPNRLSA-N 317.348 1.945 30 40 DDEB CC(C)(C)OC(=O)N1CCN2/C(=N\CCCF)NC[C@@H]2C1 95970847 SYQJFHSAWOAXEP-LLVKDONJSA-N 300.378 1.227 30 40 DDEB CCS(=O)(=O)NC1CCN(C(=O)c2ccc(C#N)cc2)CC1 32912033 IRKKVOHIPIVKLH-UHFFFAOYSA-N 321.402 1.102 30 40 DDEB CC1=N[C@H]([C@H](c2ccccc2Cl)[C@H](C#N)[N+](=O)[O-])C(=O)N1 585162707 QBKDKGYRKNFCGL-QJPTWQEYSA-N 306.709 1.509 30 40 DDEB CC(=O)O/N=C(\C)C[C@]1(OC(C)=O)C(=O)N(C)c2ccccc21 16850560 OMJJUQQEXFGERZ-FCNRDGCESA-N 318.329 1.751 30 40 DDEB CN1CCN(c2ccncc2B2OC(C)(C)C(C)(C)O2)CC1 206103574 UOPOKEGXQWFKDO-UHFFFAOYSA-N 303.215 1.133 30 40 DDEB C=CCOCc1nnc2n1CCN(C(=O)C1(F)CCC1)CC2 1565546823 ARWFUVNRLPTVCR-UHFFFAOYSA-N 308.357 1.258 30 40 DDEB C=CCSC[C@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2139282 TWYKPIVXXKBIHO-RRFJBIMHSA-N 320.458 1.548 30 40 DDEB biogenic COc1ccc(/C=N/NC2=NC(=O)C[C@H](C(=O)O)S2)cc1 501392 MQCWMOANSNWFSI-FBWGLTFQSA-N 307.331 1.091 30 40 DDEB CCNC(=S)N/N=C/c1cc(OC)c(OC)cc1[N+](=O)[O-] 6891528 BBFVNFXAOLPEGP-VGOFMYFVSA-N 312.351 1.430 30 40 DDEB N#Cc1cccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 20009323 DCUJWNHLRMKLJV-UHFFFAOYSA-N 301.327 1.458 30 40 DDEB C[C@H](C#N)CN(C)C(=O)NCCOc1ccc2c(c1)OCO2 44972030 IDCPBISQFPIORC-LLVKDONJSA-N 305.334 1.595 30 40 DDEB CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)c1ccc(C#N)cc1 58393039 CZFCPDKPRAAWOV-CQSZACIVSA-N 317.414 1.940 30 40 DDEB C=CCNC(=O)NC(=O)CN1CCC[C@@H]1c1ccc(O)cc1 48343494 IZFPTOYCGWRDQY-CQSZACIVSA-N 303.362 1.541 30 40 DDEB CNC(=O)c1ccc(NC(=O)CNc2cccc(C#N)c2)cc1 11253401 OPILFVWPQGQHPD-UHFFFAOYSA-N 308.341 1.968 30 40 DDEB CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1 2444048 MINZQVNEJYVVBT-AWEZNQCLSA-N 303.314 1.534 30 40 DDEB COc1ccc([C@]2(C)NC(=O)N(/N=C/c3ccncc3)C2=O)cc1 3579656 KJCWFTVZDVRCHW-WAKXPGHKSA-N 324.340 1.891 30 40 DDEB N#C[C@H]1COCCN1C(=O)Cc1cccc(Br)c1 96449698 VIOIRGCJVUTMFC-LBPRGKRZSA-N 309.163 1.743 30 40 DDEB CC(C)NC(=O)C(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 6662445 JOZGFHCCPAFAJO-UHFFFAOYSA-N 321.402 1.934 30 40 DDEB C#CCNC(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1 69709712 DKUZJYOBVLASOO-UHFFFAOYSA-N 307.300 1.065 30 40 DDEB COC[C@H](Cn1cncn1)OC(=O)c1cccc(CC#N)c1 89409779 OQJQNJHUKHJACG-AWEZNQCLSA-N 300.318 1.216 30 40 DDEB COC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O 218129781 ZAAOVXCKPQAKPW-HZSPNIEDSA-N 309.343 1.082 30 40 DDEB CN(C)C(=NCc1cnc(N2CCOCC2)c(F)c1)N(C)C 184874638 FFZWKYOZUWEIPN-UHFFFAOYSA-N 309.389 1.037 30 40 DDEB CCc1cc(N2CCC(Nc3nccnc3C#N)CC2)ncn1 96449462 HJKXBOAZQRODCY-UHFFFAOYSA-N 309.377 1.782 30 40 DDEB CCN1CCN(c2nn(-c3ccc(F)cc3)nc2C#N)CC1 256047284 LQKQBLLBJDVNIK-UHFFFAOYSA-N 300.341 1.420 30 40 DDEB C=CCOC(=O)[C@@]1(O)c2ccccc2NC(=S)N1CC=C 17023734 NCRGUWPPEZSKIO-HNNXBMFYSA-N 304.371 1.759 30 40 DDEB C=CCOC[C@@H]1C[C@H]2OCCN(C(=O)c3cc(OC)no3)[C@@H]2C1 1565554778 ZPBWJEMDPDQRBW-YNEHKIRRSA-N 322.361 1.505 30 40 DDEB N#Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 102808772 RQBKKGZJJLCMMV-GVAFMPQTSA-N 321.336 1.304 30 40 DDEB C[C@@H]([C@H]1Cc2ccccc2O1)N(C)S(=O)(=O)CC1(C#N)CC1 97144680 AXKKGQSXXKHUMW-SWLSCSKDSA-N 320.414 1.944 30 40 DDEB O/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1 100071592 RFPSJUSVLSGQIB-UHFFFAOYSA-P 300.362 1.358 30 40 DDEB C#CCN1CCC(C(=O)NCCn2c(C)nc3ccccc32)CC1 57139565 HXNLARLZRRUDSI-UHFFFAOYSA-N 324.428 1.806 30 40 DDEB Cc1ccccc1[C@H](C)NC(=O)Cn1nc(C)c(C)c(C#N)c1=O 44870414 KLJQUHYAJFBDAC-AWEZNQCLSA-N 324.384 1.918 30 40 DDEB Cc1nn(C[C@@H](O)COCc2ccccc2)c(=O)c(C#N)c1C 28915630 HLKITNHDDQBQGQ-OAHLLOKOSA-N 313.357 1.310 30 40 DDEB CNC(=O)[C@H]1CCCN1CCC(=O)Nc1ccccc1C#N 67744694 FLHVDISMJHSAND-CQSZACIVSA-N 300.362 1.097 30 40 DDEB CCC(CC)[C@@H]1CCN(/C(=N/C)NCCS(C)(=O)=O)C1 95407164 YSQUZQOEWQJJCS-CYBMUJFWSA-N 303.472 1.365 30 40 DDEB N#CCN1CCN(CC(=O)Nc2cccc3ccccc23)CC1 19376388 NGCQFNVBVATPTA-UHFFFAOYSA-N 308.385 1.919 30 40 DDEB COc1ccc(CN2CCN(c3nccc(C#N)n3)C[C@H]2C)cn1 2086918792 MXWDXJATNZKPAY-CYBMUJFWSA-N 324.388 1.463 30 40 DDEB COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccc[nH]2)c1 32568410 KOBLJISSLVKECY-DHDCSXOGSA-N 309.347 1.344 30 40 DDEB O=C(/C(Cl)=N/Nc1ccccc1[N+](=O)[O-])N1CCOCC1 100497187 NMAAPZJKHAQJDF-PTNGSMBKSA-N 312.713 1.418 30 40 DDEB COC(=O)C1(NC(=O)COc2ccccc2C#N)CCCCC1 25169329 DZGDTWUFEJKTIQ-UHFFFAOYSA-N 316.357 1.929 30 40 DDEB C=CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1 2117687 NMCVJZPETJOVBD-UHFFFAOYSA-N 317.353 1.151 30 40 DDEB NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(O)cc1 49549269 LSYQQPKBFNTBIF-OAHLLOKOSA-N 324.340 1.710 30 40 DDEB COc1ccc(C(=O)Cn2cnc(C#N)n2)cc1Br 14143911 PEKHEZREHYUWBF-UHFFFAOYSA-N 321.134 1.804 30 40 DDEB N#Cc1cccc(S(=O)(=O)NCCOc2ccccc2)c1 7304393 OXJOBGVIDJTRAU-UHFFFAOYSA-N 302.355 1.916 30 40 DDEB N#C[C@H]1COCCN1S(=O)(=O)c1cccc2ccccc12 96459998 AGNLWDRSVJCPDP-ZDUSSCGKSA-N 302.355 1.753 30 40 DDEB Cc1cnn(C[C@H]2CCCN2CC(=O)NC2(C#N)CCCC2)c1 71875774 GLIXNCNBDPHWAT-OAHLLOKOSA-N 315.421 1.609 30 40 DDEB CC[C@H](NC[C@H](O)Cn1cc(/C=N/O)c2ccccc21)C(=O)O 28295732 ATQJFHMIOYUAQT-PWEBQXIMSA-N 319.361 1.263 30 40 DDEB Cc1cc(C)n(CC(=O)Nc2ccccc2C#N)c(=O)c1C#N 409411917 NMJRYFVLCJFTLK-UHFFFAOYSA-N 306.325 1.847 30 40 DDEB C[C@@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O 1559601 ZCJHPTKRISJQTN-YUMQZZPRSA-N 302.282 1.720 30 40 DDEB biogenic CCc1ccccc1-n1nc(C#N)c(N2CCN(CC)CC2)n1 256048862 WRXYNMFAZSTEKG-UHFFFAOYSA-N 310.405 1.843 30 40 DDEB O=C(CCc1nnc(-c2ccsc2)o1)/N=C1/NCCS1 43083680 RPGBGSVWCXFHTB-UHFFFAOYSA-N 308.388 1.950 30 40 DDEB CCN(CC)c1ccc(/C=N/Nc2nnn[nH]2)cc1[N+](=O)[O-] 5311851 BPCGUPNSSAHGIF-MDWZMJQESA-N 304.314 1.400 30 40 DDEB N#Cc1cn(C2CC2)c(=O)n(C[C@@H](O)c2ccc(F)cc2)c1=O 31560533 LMLRSFDKTWICDY-CQSZACIVSA-N 315.304 1.089 30 40 DDEB CC1=NN(C(N)=S)C(=O)/C1=N/Nc1c(C)cccc1[N+](=O)[O-] 6302567 UBEGULINPKNOOS-XNTDXEJSSA-N 320.334 1.133 30 40 DDEB CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 101021676 DQCWKKAIMPSTSC-GLSKMGRASA-N 309.369 1.894 30 40 DDEB COC(=O)C[C@H]1CCCCN1CC(=O)Nc1cccc(C#N)c1 54394660 AVWDNXIOTRDFDH-OAHLLOKOSA-N 315.373 1.914 30 40 DDEB CC[C@@H](CO)N1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 97144988 FSCRKLJYTPOECW-ZDUSSCGKSA-N 304.350 1.359 30 40 DDEB N#Cc1c(CN2CCC(N3CCNC3=O)CC2)cn2ccccc12 58171614 XPRGKAVXPKEJTQ-UHFFFAOYSA-N 323.400 1.801 30 40 DDEB COc1ccc(OCCCN/C(N)=N/C[C@H]2CCCO2)cc1 58304768 OGNDLTUHPFOSFO-OAHLLOKOSA-N 307.394 1.547 30 40 DDEB C=CCNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 6821862 LDNNSULFAZBLML-UHFFFAOYSA-N 311.363 1.977 30 40 DDEB C[C@H](OC[C@@H](O)Cn1cnc(C#N)n1)c1ccc(Cl)cc1 95974814 YXDYLJISTKGINP-GWCFXTLKSA-N 306.753 1.942 30 40 DDEB N#Cc1cn(C2CC2)c(=O)n(C[C@H]2CC2(Cl)Cl)c1=O 31457512 HOBZEPRPQMEOQT-MRVPVSSYSA-N 300.145 1.410 30 40 DDEB CCO[C@H]1C[C@@H](O)C12CCN(C(=O)C#Cc1ccccc1)CC2 96446822 FPTISEUQPOOIDS-SJORKVTESA-N 313.397 1.817 30 40 DDEB N#Cc1ccc(Sc2nnc(N3CCOCC3)s2)nc1 49056302 FCBLHNDHCLQPEG-UHFFFAOYSA-N 305.388 1.793 30 40 DDEB N#CC1(C(=O)NC[C@@]2(N3CCOCC3)CCSC2)CCCC1 57210232 KHNPHTZUFQZRSW-INIZCTEOSA-N 323.462 1.394 30 40 DDEB N#CC(=O)C(=NNc1ccc(Br)cc1)C(=O)C#N 1554503368 HCDOPNMGJFWQJK-UHFFFAOYSA-N 305.091 1.402 30 40 DDEB CC1(C)OB(c2cnc(N3CCC(F)CC3)nc2)OC1(C)C 169747355 UBOWCZQLPNDWTF-UHFFFAOYSA-N 307.178 1.714 30 40 DDEB CC(C)Sc1n[nH]c(NS(=O)(=O)c2cccc(C#N)c2)n1 76023426 HBXGVYXSRJVQHV-UHFFFAOYSA-N 323.403 1.978 30 40 DDEB CCc1nn(Cc2nnsc2Cl)c(=O)c(C#N)c1CC 71882304 OJCCGIGPCAHOCR-UHFFFAOYSA-N 309.782 1.793 30 40 DDEB N/C(=N\C1CC1)NCC1(c2ccc3c(c2)OCO3)CCOCC1 58326648 DASPMTYPWBRSFC-UHFFFAOYSA-N 317.389 1.530 30 40 DDEB CCCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)n[nH]c1=O 6582704 NEWKMHKGANHFGG-ZDUSSCGKSA-N 311.411 1.128 30 40 DDEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(CCc2ccccn2)C1=O 69419076 MGUHMTXJGAAVHI-GOSISDBHSA-N 320.352 1.963 30 40 DDEB Cc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1 19960962 PCJBMVVKPLTKJG-UHFFFAOYSA-N 321.340 1.062 30 40 DDEB C=CCNC(=O)C(=O)NCCc1ccc2c(c1)CCCN2CC 22732653 RLERPRBCOCBNQJ-UHFFFAOYSA-N 315.417 1.420 30 40 DDEB CCN1CCC[C@H](CNC(=O)CN(C)c2ccc(C#N)cn2)C1 58274445 OFTATGUYVPFPKY-OAHLLOKOSA-N 315.421 1.238 30 40 DDEB N#Cc1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)c1=O 2438033 LZWKFLBGFCLWMD-LBPRGKRZSA-N 322.324 1.060 30 40 DDEB Cc1nnc(N[C@@H]2CCCN(c3ncccn3)C2)c(C#N)c1C 48333784 QDCFCGHLCBDVJV-CYBMUJFWSA-N 309.377 1.836 30 40 DDEB N#Cc1ccc(N2CCN(Cn3cc(Cl)cn3)CC2)nc1 71833141 VSQGCRMYVQSJAD-UHFFFAOYSA-N 302.769 1.583 30 40 DDEB C/C(C[C@H]1C[C@@H](COCC(C)C)OC1=O)=N\NC(N)=S 8830051 XKPAFYQXOQSFOP-BVLLQVSASA-N 301.412 1.190 30 40 DDEB CC[C@H](CO)n1cc(C(=O)/C=C/c2ccccc2)c(=O)[nH]c1=O 4419665 XTRXCSOJVUGTJE-MMQHEFTJSA-N 314.341 1.376 30 40 DDEB N#Cc1ncn(C[C@@H](O)COc2ccccc2C(F)(F)F)n1 97085567 SOIQCYLYFLPBQP-SECBINFHSA-N 312.251 1.608 30 40 DDEB CCCN/C(=N\C1CC1)NC[C@H]1CCN(CC(F)(F)F)C1 73502479 ABSPNAKRMCIMBP-LLVKDONJSA-N 306.376 1.978 30 40 DDEB Nc1nc2nc(C(F)(F)C(F)(F)C(F)(F)F)cc(O)n2n1 33943861 ZDVMRUIMQATBAV-UHFFFAOYSA-N 319.140 1.702 30 40 DDEB CCc1nnc(CN2CCN(Cc3ccc(C#N)cc3)CC2)o1 54116885 QCFKTGSQPRVQIO-UHFFFAOYSA-N 311.389 1.821 30 40 DDEB C#CCN(Cc1cc(=O)n(C)c(=O)n1C)[C@@H]1CCc2ccccc21 40539384 FMPRMWPQBLQJES-QGZVFWFLSA-N 323.396 1.207 30 40 DDEB C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccccc1 205662 MZXQZQFSQQBJOG-UHFFFAOYSA-N 316.386 1.742 30 40 DDEB COc1cccc(NC(=O)CSc2ncc(C#N)c(N)n2)c1 420553 DJMWAUHGRVOBQM-UHFFFAOYSA-N 315.358 1.670 30 40 DDEB N#Cc1ccsc1C(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1 78788906 CSDZSMHMMYBFKM-CHWSQXEVSA-N 305.403 1.291 30 40 DDEB CCc1nnc(S)n1/N=C/c1ccc(OCC(=O)O)cc1 6684807 XBQJBWWALPUPJB-VGOFMYFVSA-N 306.347 1.475 30 40 DDEB N#Cc1ccccc1/C=C/C(=O)NCc1nnc2ccccn12 14236730 NUNYTRKQSYXOEG-CMDGGOBGSA-N 303.325 1.931 30 40 DDEB Cc1nn(C)c(C)c1C(=O)N1CCN(c2ccc(C#N)cn2)CC1 71821391 GDOLLJQMUVVALV-UHFFFAOYSA-N 324.388 1.266 30 40 DDEB C[C@@H]1C[C@@H](N2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)C(=O)O1 9834614 WEKOTIWLMGRFIM-VYROHLMNSA-N 313.313 1.029 30 40 DDEB C=CC1CCN(C(=O)c2ccc(OC)c(-n3cnnn3)c2)CC1 97081264 PEYLIHYZGZZKPT-UHFFFAOYSA-N 313.361 1.709 30 40 DDEB C[C@@H]1CCCN(/C(N)=N/Cc2ccccc2CS(C)(=O)=O)C1 97227346 VEDRAVMCTHVLPV-CYBMUJFWSA-N 323.462 1.778 30 40 DDEB N#C[C@@H](c1ccccc1)[C@H]1CCCN1CC(=O)N1CCNC1=O 72898002 OAGZJCMEGGCPRB-LSDHHAIUSA-N 312.373 1.310 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)CN[C@@H](CCO)C1CCCCC1 95466618 CEJJUNSLIYVFGE-ZBFHGGJFSA-N 309.454 1.915 30 40 DDEB CN1CCN(CCCN(C)Cc2cc(F)ccc2C#N)CC1 95995367 VYYGJWPAEDZAPC-UHFFFAOYSA-N 304.413 1.767 30 40 DDEB CN(C)/C=C(/C(=O)C(F)(F)F)c1nnnn1-c1ccccc1 34780948 FGVUKFBPSJLUDT-NTMALXAHSA-N 311.267 1.696 30 40 DDEB N#CCN(Cc1ccccc1)C(=O)CCNC(=O)c1ccoc1 40555771 WQRWYABPUCFHBJ-UHFFFAOYSA-N 311.341 1.952 30 40 DDEB NC(=S)N/N=C\c1ncccc1OCc1cccc(N)c1 4774458 SVUREEUWZXLPNM-LSCVHKIXSA-N 301.375 1.410 30 40 DDEB CN(C)S(=O)(=O)c1ccc(CO/N=C(/N)c2ccccc2)o1 54153217 NBXNHJQYQGBTPE-UHFFFAOYSA-N 323.374 1.367 30 40 DDEB Cc1ccc(N2C[C@@H](/C(O)=N/c3ncn[nH]3)CC2=O)cc1F 23140925 VQSVZXTUCXHVNK-VIFPVBQESA-N 303.297 1.893 30 40 DDEB C[C@@](C#N)(NC(=O)Cn1cnc2ccsc2c1=O)C1CC1 26018537 FHKMLRLYHDRVMA-AWEZNQCLSA-N 302.359 1.266 30 40 DDEB C[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C(=O)N[C@@]1(O)[C@H]2C 101014845 AZXRGFZUTBOBIM-BAAZUTBUSA-N 320.352 1.418 30 40 DDEB N#Cc1c(CCCNC(=O)N[C@@H]2CCc3ccccc32)n[nH]c1N 48261035 VHPNIVCEQAHGSN-CQSZACIVSA-N 324.388 1.783 30 40 DDEB C[C@H](NC(=O)NCCCc1n[nH]c(N)c1C#N)c1cccs1 48324941 OADIDQSZTFMSFC-VIFPVBQESA-N 318.406 1.918 30 40 DDEB CCS(=O)(=O)c1ccc(C(=O)Nc2ccncc2C#N)cc1 69571625 ODDOOWZTSUZZDQ-UHFFFAOYSA-N 315.354 1.999 30 40 DDEB Cc1nnc(N(C)C[C@@H]2CCCN2c2cccnn2)c(C#N)c1C 69950512 OMJYTEBPBYKKDH-AWEZNQCLSA-N 323.404 1.860 30 40 DDEB C[C@H]1CCCN(/C(N)=N/Cc2ccccc2CS(C)(=O)=O)C1 97227347 VEDRAVMCTHVLPV-ZDUSSCGKSA-N 323.462 1.778 30 40 DDEB C#CCOc1ccc(CN2CCN(c3cnn(C)c3)C(=O)C2)cc1 93530521 KHNSDIDAOKXLCJ-UHFFFAOYSA-N 324.384 1.281 30 40 DDEB COC(=O)CN(CC#N)S(=O)(=O)/C=C/c1ccc(C)cc1 71921576 DPEJOVIRTOISRX-JXMROGBWSA-N 308.359 1.294 30 40 DDEB CN(C)C1(CNC(=O)Nc2cccc(C#N)c2)CCOCC1 71905345 DUTWLHIXBXFVKQ-UHFFFAOYSA-N 302.378 1.791 30 40 DDEB CC/N=C(\NCC)NCc1ccccc1CN1CCOCC1 58159591 NJEOPZHDRTXCGQ-UHFFFAOYSA-N 304.438 1.594 30 40 DDEB C#CCCN1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1 58248450 ALDGDSOQMQYGID-UHFFFAOYSA-N 302.374 1.485 30 40 DDEB CN(C)S(=O)(=O)c1ccc(=O)n(Cc2cccc(C#N)c2)c1 16117576 KWQIYOHJLONMKB-UHFFFAOYSA-N 317.370 1.019 30 40 DDEB C#CCN1CCCC[C@@H]1C(=O)N1CCC[C@H](N2CCCC2)C1 71886425 SMHYKYFBDQUIMX-DLBZAZTESA-N 303.450 1.561 30 40 DDEB Cn1cc([C@@]2(C)CN(c3nc4ccccn4c3C#N)CCO2)cn1 97082664 UUVCXLGCABFNPG-QGZVFWFLSA-N 322.372 1.691 30 40 DDEB N#Cc1ccc(OCCNC[C@@H]2CCCN2c2cccnn2)cc1 72276698 COJAPIRRTRFXNJ-INIZCTEOSA-N 323.400 1.986 30 40 DDEB N#Cc1cc(Cl)ccc1N1CCC(CS(N)(=O)=O)CC1 75051113 WFAHRYAVSKDISQ-UHFFFAOYSA-N 313.810 1.717 30 40 DDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C(=O)O 218372032 XACIZAREDWJOIQ-NTZNESFSSA-N 313.762 1.835 30 40 DDEB Cc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccncc3)C2=O)cc1 408528251 UXWKQUCPWIZZHH-AWEZNQCLSA-N 322.324 1.992 30 40 DDEB Cc1cc(N2CCC[C@H](N=c3cc(C)[nH]cc3C#N)C2)n(C)n1 563019627 IZBNBFWYKZNMGM-HNNXBMFYSA-N 310.405 1.806 30 40 DDEB COC(=O)C[C@H]1C(=O)NCCN1CC#Cc1ccc(Cl)cc1 95408717 NSPBQXQCBWVCSK-AWEZNQCLSA-N 320.776 1.055 30 40 DDEB N#Cc1ccc(N2C[C@@]3(CCN(c4cnccn4)C3)CC2=O)cc1 96238821 AZDGTITVROVYRD-SFHVURJKSA-N 319.368 1.982 30 40 DDEB C[C@]1(c2ccccn2)NC(=O)N(Cc2ccccc2C#N)C1=O 57847457 LLFXKNURSRIAJM-QGZVFWFLSA-N 306.325 1.920 30 40 DDEB CC(C)(C)CC(=O)NC/C(O)=N/c1nc(C(F)(F)F)n[nH]1 53797258 FSRAKOPOMQQNTL-UHFFFAOYSA-N 307.276 1.964 30 40 DDEB BrC12CC3C[C@@H](C1)C(=NNc1nnn[nH]1)[C@H](C3)C2 12343412 ILJKSMXXLBSGCP-ZGNHZNFISA-N 311.187 1.941 30 40 DDEB CNC(=S)N/N=C(/C)CCC/C(C)=N/NC(=S)NC 17020374 IBBJVLJKTNANGK-DJJIWSAGSA-N 302.473 1.096 30 40 DDEB CCN=c1nc(N2CCN(c3cccnc3C#N)CC2)cc(C)[nH]1 1889118408 CDFGSFKEWOMPAH-UHFFFAOYSA-N 323.404 1.232 30 40 DDEB Cc1nnc(NC[C@H](O)COc2cccc(F)c2)c(C#N)c1C 52238487 PJVJUJOLRVZCDF-ZDUSSCGKSA-N 316.336 1.956 30 40 DDEB CCOc1ccc([C@H]2[C@]3(C#N)C4(N=C(N)[C@@]23C#N)OCCO4)cc1 103014397 PDTFYYAMXBIZON-BMFZPTHFSA-N 324.340 1.274 30 40 DDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C 101312123 RGVIGJYXPRYZRZ-GNSSOAERSA-N 324.427 1.616 30 40 DDEB COc1cccc(OC/C(O)=N/S(=O)(=O)c2cccnc2)c1 48533336 CXFPUUVULDASGZ-UHFFFAOYSA-N 322.342 1.814 30 40 DDEB N#Cc1cccc(NC(=O)CN2CCN(c3ccccn3)CC2)c1 6850234 HZSZCTXGAUHMIW-UHFFFAOYSA-N 321.384 1.714 30 40 DDEB Cc1nnc(NCC2CCN(C[C@@H](C)O)CC2)c(C#N)c1C 69376903 UWMSPTHKBVQWNC-LLVKDONJSA-N 303.410 1.470 30 40 DDEB CC(C)(C)OC(=O)N1CCN(/C(N)=N/Cc2ccco2)CC1 69536091 MJBVGODVQRYPGQ-UHFFFAOYSA-N 308.382 1.647 30 40 DDEB CC[C@H](C#N)S(=O)(=O)N(C)[C@@H](C)[C@@H]1Cc2ccccc2O1 89941815 UFIXSSPFDUCCHW-LNSITVRQSA-N 308.403 1.942 30 40 DDEB C=CCNC(=S)NNc1nc(NC(C)C)nc(NC(C)C)n1 27546109 ZWRFHWDLEYMWIJ-UHFFFAOYSA-N 324.458 1.489 30 40 DDEB CC(=O)C1=C(C)N(N)C(=S)N[C@H]1c1ccc2c(c1)OCO2 408731043 KDMXNDAQTYNDQX-ZDUSSCGKSA-N 305.359 1.383 30 40 DDEB Cn1cc(N2C[C@H](C(=O)Nc3cccc(C#N)c3)CC2=O)cn1 96192242 USSQOKGDFJXNAI-GFCCVEGCSA-N 309.329 1.283 30 40 DDEB C=CCNC(=O)c1ccc(NC[C@@H](C)N2CCOC[C@H]2C)nc1 245305050 HVEKIRQIEOEMNP-ZIAGYGMSSA-N 318.421 1.519 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O 242522168 IJYLUDTWXRDCBD-GZBFAFLISA-N 323.370 1.279 30 40 DDEB OC[C@H](O)COCCCC(F)(F)C(F)(F)C(F)(F)F 1565659621 FHGCXDFSONCRGK-LURJTMIESA-N 302.186 1.969 30 40 DDEB CSc1ncc(C#N)c(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)n1 1889061983 PZAMTMJGOOKXIZ-VXGBXAGGSA-N 315.446 1.991 30 40 DDEB C#CCOc1c(Cl)cc(/C=C2\NC(=O)NC2=O)cc1OCC 2992950 XRWKSDIYABFZIS-XFFZJAGNSA-N 320.732 1.931 30 40 DDEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)NC(=O)[C@@H]12 1642187 JVMNCBOYLZFJBX-BWRBCVJASA-N 303.317 1.519 30 40 DDEB C=C(Br)Cn1cc(S(=O)(=O)N(C)C)ccc1=O 48833953 UKBVYFCMOONIPN-UHFFFAOYSA-N 321.196 1.007 30 40 DDEB C[C@@H]1C[C@@H](N2CC[C@H](CNc3ccc(C#N)cn3)C2)C(=O)O1 65474871 KPPNYJGFJLNLPC-MRVWCRGKSA-N 300.362 1.391 30 40 DDEB COCCS(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1c1cccc(C#N)c1 83147680 LFOQFLFYRSFPFF-OLZOCXBDSA-N 308.359 1.594 30 40 DDEB Cc1nn(Cc2nc(-c3ccccc3)no2)c(=O)c(C#N)c1C 7384936 NKVZODDUNIEVSC-UHFFFAOYSA-N 307.313 1.830 30 40 DDEB CC(C)(C)NC(=O)CN1CCN([C@@H](C#N)c2ccccc2)CC1 88524312 GHGDBMCSSDLMCH-INIZCTEOSA-N 314.433 1.784 30 40 DDEB N#Cc1cccc(CN2CCOC[C@H](Oc3cnccn3)C2)c1 77265911 ZNPQZOQKSFKYLT-MRXNPFEDSA-N 310.357 1.628 30 40 DDEB biogenic,in-vitro C=CCOC[C@H]1CN(C(=O)c2ccnnc2)Cc2ccnn2C1 96189026 OSLKCJFZRFSFLH-ZDUSSCGKSA-N 313.361 1.148 30 40 DDEB O=S1(=O)C[C@@H](O)[C@H](/N=C/c2ccc(Br)cc2)C1 5893892 DMNDQFYFQOPYNG-GCETXLBUSA-N 318.192 1.026 30 40 DDEB N#Cc1cccnc1N1CCO[C@@H](C(=O)N2CCCCC2)C1 1888891018 XPSVXNRJWWHJIS-CQSZACIVSA-N 300.362 1.171 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)[C@@H]1CCCO1 40509072 PSYMFRVHJQFMMS-DOMZBBRYSA-N 317.389 1.480 30 40 DDEB CNC[C@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 40598065 RGHUUIAQTRFWMO-OAHLLOKOSA-N 307.419 1.319 30 40 DDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@H]1c1cccc([N+](=O)[O-])c1 102541427 PNISTIMCVVZGHZ-CNELAYHGSA-N 320.301 1.526 30 40 DDEB C#CCNC(=O)CNC(=O)[C@H](C)Oc1ccc(F)cc1Cl 79044954 KEOONUSHMYYJOU-VIFPVBQESA-N 312.728 1.112 30 40 DDEB C=C(Cl)COC(=O)c1cc(S(=O)(=O)NC)ccc1F 22885370 JZTLNVSJWVMWGL-UHFFFAOYSA-N 307.730 1.643 30 40 DDEB C[C@H]1CCC[C@H]2O[C@H]2C(=O)c2c(O)cc(O)cc2CC(=O)O1 100061686 BVDHPBILFRQGEC-FUEZOXIYSA-N 306.314 1.706 30 40 DDEB biogenic,in-vitro CC[C@@]1(C)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O 6358173 BMOSWQFVAXLXGI-OAHLLOKOSA-N 300.318 1.217 30 40 DDEB C#CCOc1ccc(CCNC(=O)NCCn2ccnc2)cc1 65589069 RLFRVVLEMCWNAH-UHFFFAOYSA-N 312.373 1.437 30 40 DDEB CC(=O)N/C(C)=C1/C(=O)c2ccccc2S(=O)(=O)N1C(C)C 9485848 HRKSMVPSDRSRBA-UVTDQMKNSA-N 322.386 1.650 30 40 DDEB COc1ccc(/C(O)=N/S(C)(=O)=O)c(Br)c1 83925500 LWAOWBOWWPOYCQ-UHFFFAOYSA-N 308.153 1.722 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H]1CN1CCOCC1 160404823 YPHOVAQXXXMVDT-HNNXBMFYSA-N 316.361 1.767 30 40 DDEB CC(C)C[C@@H](N/C=C1\C(=O)Oc2ccccc2C1=O)C(=O)O 3656343 LFIVSPLBBFPNNJ-NXIHDVOMSA-N 303.314 1.761 30 40 DDEB N#CC1(NC(=O)COc2cccnc2[N+](=O)[O-])CCCCC1 6985566 PFVQLKQHVGIMGQ-UHFFFAOYSA-N 304.306 1.711 30 40 DDEB N#Cc1ccnc(N2CCN(c3nc(O)cc(C4CC4)n3)CC2)n1 1888860005 MEFMSDIIDXPRAS-UHFFFAOYSA-N 323.360 1.048 30 40 DDEB Cc1ccccc1C(=O)NCC#CCOc1ccccc1C(N)=O 85558727 DHNYLANEDPWWDW-UHFFFAOYSA-N 322.364 1.906 30 40 DDEB Cc1c(C(=O)N2CCCN(c3ccccc3C#N)CC2)cnn1C 46850511 JNDMZUHNLWMBLI-UHFFFAOYSA-N 323.400 1.953 30 40 DDEB C[C@@H](O)C[C@@H]1COCCN1C(=O)NCC#Cc1ccccc1 97161942 JGBDXSFJXXYYBW-GDBMZVCRSA-N 302.374 1.219 30 40 DDEB CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1 2454092 JMPZRXVBAKWPTJ-AWEZNQCLSA-N 321.304 1.673 30 40 DDEB C=CCn1c(=O)c2c(nc3n(CC=C)c(C)c(C)n23)n(C)c1=O 4314380 UJTVYRIKVQNPEW-UHFFFAOYSA-N 313.361 1.138 30 40 DDEB C[C@@H](OC(=O)C1=COCCO1)C(=O)Nc1ccc(C#N)cc1 4871294 HSAJQNGRHSQCDN-SNVBAGLBSA-N 302.286 1.317 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(C2CC2)n1C 6849777 YXDFNCQTJJUPGX-CQSZACIVSA-N 307.423 1.839 30 40 DDEB CCN(CC(=O)NC(C)C)CC(=O)N(C)C1(C#N)CCCCC1 15420569 WDSFFUIWCCORTH-UHFFFAOYSA-N 322.453 1.518 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1cccc(Cl)c1 69321977 MLVQCDJFJUKGOP-UHFFFAOYSA-N 302.783 1.891 30 40 DDEB O=C(/C=C/c1cnc(N2CCOCC2)nc1)c1ccc(O)cc1 84387531 VXQJHDUPUPJOPV-LZCJLJQNSA-N 311.341 1.915 30 40 DDEB C=CCOC[C@H]1CC[C@H]2[C@H](CCN2C(=O)c2ccnnc2)O1 96064771 DDJKTDQVMJPAHC-ILXRZTDVSA-N 303.362 1.441 30 40 DDEB CC1(C)OB(c2ccc3nc4n(c(=O)c3c2)CCC4)OC1(C)C 256053863 TXYZBFIZRKTGAX-UHFFFAOYSA-N 312.178 1.642 30 40 DDEB O=S1(=O)C[C@H](O)[C@@H](/N=C/c2ccc(Br)cc2)C1 5893912 DMNDQFYFQOPYNG-NLVDCGGYSA-N 318.192 1.026 30 40 DDEB N#Cc1ccc(S(=O)(=O)NC2CCN(C3CC3)CC2)cc1 12783398 BTMPGAHZNFTDAR-UHFFFAOYSA-N 305.403 1.463 30 40 DDEB Cc1cc(=O)[nH]c(NN[C@H](C#N)c2cccc([N+](=O)[O-])c2)n1 17219211 CGYXMHLQQIDFEK-LLVKDONJSA-N 300.278 1.168 30 40 DDEB C=CCCCN(C)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101195145 CAWSZKJGFLRVAN-JURCDPSOSA-N 302.374 1.218 30 40 DDEB N#Cc1ccccc1OCCN1CCn2c(nnc2C2CC2)C1 84497818 HRLLCZMXDWCCMM-UHFFFAOYSA-N 309.373 1.922 30 40 DDEB C#CCN(CCc1ccc2c(c1)CCO2)[C@H]1CCS(=O)(=O)C1 72609684 QXGPCVOJRSTQRA-INIZCTEOSA-N 319.426 1.286 30 40 DDEB CN(C(=O)CN1CCc2cncnc2C1)C1(C#N)CCCCC1 69740965 XZSSMTMSVHFOBD-UHFFFAOYSA-N 313.405 1.520 30 40 DDEB N#Cc1ccnc(SC[C@@H]2CN=C(N3CCOCC3)S2)c1 69705494 FYDCXWDWKMGZFR-LBPRGKRZSA-N 320.443 1.849 30 40 DDEB C=CCN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)N(C)C 6661887 UGYQCTWNNSDCGL-UHFFFAOYSA-N 314.407 1.498 30 40 DDEB N#Cc1ccc(COc2ccc(C(=O)NCCO)cc2)c(F)c1 72289840 XYHPOWDDHXUECS-UHFFFAOYSA-N 314.316 1.998 30 40 DDEB C=CCOc1ccc(Cl)cc1/C=c1\sc2ncnn2c1=O 256055794 UIUOYZWPHYIYEL-GHXNOFRVSA-N 319.773 1.917 30 40 DDEB CC1(C)OB(c2cnc(NC[C@H]3CCCO3)nc2)OC1(C)C 390748684 REQXXFQOXOQMKO-GFCCVEGCSA-N 305.187 1.367 30 40 DDEB Cc1cc(N(CCO)CCO)n2c(nc3ccccc32)c1C#N 5277090 BZJGVEYVSUEGEB-UHFFFAOYSA-N 310.357 1.459 30 40 DDEB N#Cc1ccsc1NC(=O)CSc1nc(N)cc(N)n1 8708535 GUHNCGPILJNZQA-UHFFFAOYSA-N 306.376 1.305 30 40 DDEB CN(C)c1ccnc(N2CCN(c3ccnc(C#N)c3)CC2)n1 2086884729 PHJWVVFXZMJZCB-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB C#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O 2968004 RXQJWTTUWMCLBS-WQLSENKSSA-N 317.322 1.820 30 40 DDEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1 535556 RBPWLOWALJYNJW-NSHDSACASA-N 312.329 1.247 30 40 DDEB C=CCn1c(SCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C 508349 ABOLGHBFPDETBC-UHFFFAOYSA-N 322.434 1.758 30 40 DDEB Cc1cccc(C(C)(C)CNS(=O)(=O)N(C)CCC#N)c1 58181114 JBIINCJZMDXIPM-UHFFFAOYSA-N 309.435 1.953 30 40 DDEB C[C@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1N)C1CC1 5118359 TZBDWMAAERMQLX-OAHLLOKOSA-N 321.764 1.887 30 40 DDEB N#C[C@@H](NC(=O)CNC(=O)NCc1ccco1)c1ccsc1 69669643 PBSUQPCWVIFFLT-GFCCVEGCSA-N 318.358 1.521 30 40 DDEB N#Cc1cccnc1NC[C@]1(N2CCOCC2)CCSC1 71844452 ZGUWOIPBTCINJL-OAHLLOKOSA-N 304.419 1.573 30 40 DDEB C=CCc1ccccc1OCc1ncc(CC(=O)O)c(=O)[nH]1 217385532 OXQAAMRPVGADCO-UHFFFAOYSA-N 300.314 1.705 30 40 DDEB Cc1ocnc1C/N=C(/O)N1CCN([C@H](C)C(F)(F)F)CC1 329375459 LJRINTYDQYFOOY-SNVBAGLBSA-N 320.315 1.965 30 40 DDEB CN(CC#CCNC(=O)[C@H]1CCCN(C)C1)Cc1ccccc1 85470610 JHWDQGHAKJOQQT-SFHVURJKSA-N 313.445 1.580 30 40 DDEB C[C@H](C#N)CNC(=O)c1ccc(CN2CCN(C)CC2)cc1 96427210 ISZMYCSCUWPPNL-CQSZACIVSA-N 300.406 1.323 30 40 DDEB O=C1C(c2ccccc2)=C(O)[C@](O)(C(=O)c2ccccc2)[C@H]1O 1549184263 NUYFXLHCULYYAG-ZWKOTPCHSA-N 310.305 1.513 30 40 DDEB Cc1ccn2cc(-c3ccc(/C=N/NC(=N)N)cc3)[n+](C)c2c1 16940922 QZVUVCKNAPAQIZ-KEBDBYFISA-N 307.381 1.556 30 40 DDEB N#Cc1ccnc(N2CCC[C@H](C(=O)N3CCSCC3)C2)c1 1889096224 IPTDGJSOUSUGIT-AWEZNQCLSA-N 316.430 1.745 30 40 DDEB CCCOC1=C(N2CC2)C(=O)C(OCCC)=C(N2CC2)C1=O 1758537 NOVZFMNCTCKLPF-UHFFFAOYSA-N 306.362 1.046 30 40 DDEB in-man CN1CC[C@@H](/C(O)=N/c2nc(-c3ccccn3)n[nH]2)CC1=O 53526535 ARZAFQJEXSFKFL-SECBINFHSA-N 300.322 1.323 30 40 DDEB C[C@@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)CN1CCOCC1 97144910 XEONTMCVMRXXNV-LBPRGKRZSA-N 304.350 1.847 30 40 DDEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)NC(=O)[C@H]12 1642189 JVMNCBOYLZFJBX-BHEGOAEISA-N 303.317 1.519 30 40 DDEB CCOC(=O)c1sc(NC(=S)NC(C)=O)c(C#N)c1C 21596507 OYDYZXFKWRYDAX-UHFFFAOYSA-N 311.388 1.938 30 40 DDEB CC[C@H]1C[C@H](CN(CCC#N)CCN2CCOCC2)CCO1 96003232 QCNOMNQMCFIXKO-SJORKVTESA-N 309.454 1.739 30 40 DDEB C=CC/N=C(/NCC(=O)NC1CCCCC1)NCc1ccco1 71804038 QNSLDKDJXBRHCC-UHFFFAOYSA-N 318.421 1.950 30 40 DDEB CC(C)(C)c1nnnn1C[C@@H](O)COc1ccc(C#N)cc1 71841213 ANEAUEGCUJNKOA-GFCCVEGCSA-N 301.350 1.282 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N1CCN2CCC[C@@H]2C1 72285266 NZALXFSUCJEWQU-CQSZACIVSA-N 305.403 1.335 30 40 DDEB CN(C)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cn1 78556719 VBVMSEIYWLKHKC-UHFFFAOYSA-N 302.359 1.820 30 40 DDEB COc1ccc(O[C@@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)nn1 225436751 BOZSWRLFUUPHCJ-CQSZACIVSA-N 324.340 1.650 30 40 DDEB COC[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2nccn2C1 96187764 OEBVTWJUECQFQV-CQSZACIVSA-N 310.357 1.673 30 40 DDEB NC(=O)c1ccc(N/C=C2\C(=O)Oc3ccccc3C2=O)cc1 4384857 MDADXQSWOPLLNN-LCYFTJDESA-N 308.293 1.883 30 40 DDEB N#Cc1cccc(CSc2nnc(C3CC3)n2CC(N)=O)c1 32830984 XVMPZXULIOWBJQ-UHFFFAOYSA-N 313.386 1.805 30 40 DDEB C=C(C)Cn1c(=O)n(CC(=O)O)c(=O)c2c3c(sc21)CCC3 6764621 XCYHZHUWEGXVON-UHFFFAOYSA-N 320.370 1.374 30 40 DDEB C#CCCN1CCN(Cc2cnc(N3CCCCC3)nc2)CC1 22917295 CMQXCBGZYKCNHZ-UHFFFAOYSA-N 313.449 1.608 30 40 DDEB CN(C)c1ccc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)cc1 8741267 NIDWQFWGWGARDG-WOJGMQOQSA-N 308.341 1.638 30 40 DDEB C=CCSc1nnc(NC(=O)[C@@H]2CCS(=O)(=O)C2)s1 14671081 VJHXBOYRFJEOCX-SSDOTTSWSA-N 319.433 1.189 30 40 DDEB N#CCCNS(=O)(=O)c1ccc(C(=O)NC2CCCC2)cc1 7134165 YEZYUBHIRAOSHR-UHFFFAOYSA-N 321.402 1.551 30 40 DDEB CCNC(=S)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 409372479 LGSPYZJVZLCGMF-LFYBBSHMSA-N 313.295 1.027 30 40 DDEB C#CC[C@H](NC(=O)[C@@H](C)c1ccc(Br)cc1)C(N)=O 97032281 ZAZRWYXFEAQRKV-CABZTGNLSA-N 323.190 1.546 30 40 DDEB Cn1ncc(C(=O)O)c1C(=O)Nc1ccc([N+](=O)[O-])cc1C#N 20614773 YAGVYFVXAQXOIB-UHFFFAOYSA-N 315.245 1.150 30 40 DDEB N#C[C@@]1(N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1cccc(F)c1 218504007 AXVTUVRXQHYXTB-JYJNAYRXSA-N 316.357 1.986 30 40 DDEB COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CC(=O)O 36619617 PHAALMDWLFEWJP-CYBMUJFWSA-N 305.286 1.064 30 40 DDEB C[C@H]1COCCN1[C@H](C)CNc1ccc([N+](=O)[O-])c(C#N)c1 195565370 DAQPOUOIRQEQSI-NEPJUHHUSA-N 304.350 1.988 30 40 DDEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1ccccc1 96042033 ZENCGQSOALCZFL-HRCADAONSA-N 323.414 1.810 30 40 DDEB C#CCN1CCC(C(=O)NCCN2C[C@H](C)C[C@@H](C)C2)CC1 57172006 RGFFBZSOCCTQCI-HZPDHXFCSA-N 305.466 1.426 30 40 DDEB N#Cc1ccc(OC[C@@H](O)Cn2cc([N+](=O)[O-])ccc2=O)cc1 14053593 GSRUREPBZZHMAT-ZDUSSCGKSA-N 315.285 1.068 30 40 DDEB Cc1nc2c(c(N3CCN(c4nccc(C#N)n4)CC3)n1)CCC2 1888855927 XDVUVXWEKDYULB-UHFFFAOYSA-N 321.388 1.262 30 40 DDEB Cc1ccc2ncn(CC(=O)N[C@](C)(C#N)C(C)C)c(=O)c2c1 40543351 MDLNNMSJLJTJGR-QGZVFWFLSA-N 312.373 1.759 30 40 DDEB C#CCNC(=O)CNC(=O)NCC(C)(C)c1ccc(Cl)cc1 51746014 HICPDMIEOYUKDN-UHFFFAOYSA-N 321.808 1.666 30 40 DDEB CCOC(=O)CSc1sc2c(=O)[nH]c(O)nc2c1C#N 4987681 VBVQVNIEISRZCF-UHFFFAOYSA-N 311.344 1.217 30 40 DDEB CCNC(=O)CO/N=C(/N)c1cc(Br)cs1 55047561 ABMYXKXANLIARR-UHFFFAOYSA-N 306.185 1.284 30 40 DDEB CSc1ncc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cn1 13957166 JMBLSWZFKPMAIQ-CXUHLZMHSA-N 322.415 1.819 30 40 DDEB N#Cc1ncn(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1C#N 97146147 BDFFZEDLZZIBHV-UHFFFAOYSA-N 322.353 1.461 30 40 DDEB CC(=O)c1cn(CC#Cc2ccc(Cl)cc2)c(=O)n(C)c1=O 96472045 QMGNHXJVFGOZEH-UHFFFAOYSA-N 316.744 1.455 30 40 DDEB C/C(=N/NC(=S)NC[C@@H]1CCCO1)c1ccc2c(c1)OCO2 38687108 FFNHTARTRGTYHT-NJPLLEPOSA-N 321.402 1.782 30 40 DDEB NC(=O)c1ccc(N/C=C2/C(=O)Oc3ccccc3C2=O)cc1 102938595 MDADXQSWOPLLNN-UKTHLTGXSA-N 308.293 1.883 30 40 DDEB biogenic N#Cc1nc2c(C#N)c(N)n(CCc3ccccc3)c2nc1C#N 55933 NKLAZKFYEFRHSX-UHFFFAOYSA-N 313.324 1.871 30 40 DDEB CNS(=O)(=O)c1cccc(CNc2ncccc2C#N)c1 40520170 CXBPEMCUIIISHH-UHFFFAOYSA-N 302.359 1.473 30 40 DDEB CC(C)CNC(=O)[C@@H](C#N)C(=O)c1ccc(-n2ccnc2)cc1 101966186 QEOQZTXMHZDPTC-HNNXBMFYSA-N 310.357 1.967 30 40 DDEB CC(C)CC(=O)N(O)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O 491126 OTEYQRHFGDARPZ-CYBMUJFWSA-N 304.346 1.578 30 40 DDEB biogenic CCNC(=S)N/N=C(\C)c1ccc(N2CCOCC2)cc1 8687669 LFCKSMSVVVMCEM-SFQUDFHCSA-N 306.435 1.731 30 40 DDEB CCc1ccc(/C=N/N(CC)c2cc(=O)n(C)c(=O)[nH]2)cc1 4703194 UYBXNPXKDQMIBP-GZTJUZNOSA-N 300.362 1.496 30 40 DDEB C[C@@]12CCC(=O)N1[C@@H](C(=O)NC1(C#N)CCCCC1)CS2 96995431 IQRSIRNQMFQVHI-BXUZGUMPSA-N 307.419 1.783 30 40 DDEB N#Cc1c(CN2CCc3n[nH]c(=O)cc3C2)cn2ccccc12 97099916 OGJIJUPEYMVHGN-UHFFFAOYSA-N 305.341 1.453 30 40 DDEB C[C@@H]1CC[C@H](CO)CN1S(=O)(=O)c1cccc(F)c1C#N 95454461 IMIZBWHHVSNQRG-MNOVXSKESA-N 312.366 1.479 30 40 DDEB COc1ccc(CN[C@H]2CCN(C(C)=O)C[C@H]2C)cc1C#N 89937457 JLLBIDQMRXAIGU-WBMJQRKESA-N 301.390 1.913 30 40 DDEB CC(C)N1CNC(=NS(=O)(=O)c2ccc(Cl)cc2)NC1 22608004 YEYNZAKMOSDVMK-UHFFFAOYSA-N 316.814 1.203 30 40 DDEB CC[C@@H](/C(=N/O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)CC 96524597 JCHQKPIIXCKJAZ-UMAGAQSHSA-N 300.336 1.986 30 40 DDEB C/N=C(/NC[C@@H](C)N1CCOCC1)N[C@H](C)c1ccc(C)o1 95397525 QJCKAPUSJKTZRB-TZMCWYRMSA-N 308.426 1.535 30 40 DDEB COc1cc(OC)nc(/N=C/c2cc([N+](=O)[O-])ccc2O)n1 5357702 YYRDYTSEVZVYSK-VGOFMYFVSA-N 304.262 1.858 30 40 DDEB N#Cc1cc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C2CC2)ccc1Cl 556491142 ZNVNYXCDBSJYGQ-HIFRSBDPSA-N 317.776 1.999 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)c3cc(OC)no3)CC[C@@H]2C1 1565549006 LDYPLLGLQPPPLP-TZMCWYRMSA-N 321.377 1.032 30 40 DDEB CCOc1ccc(N2C[C@H](C(=O)O[C@@H](C)C#N)CC2=O)cc1 21249130 PHLUTWJSTUEOCN-NWDGAFQWSA-N 302.330 1.893 30 40 DDEB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1ncc(C#N)c(N)n1 7046050 IPYFOFWJTGYPDX-KOLCDFICSA-N 305.407 1.717 30 40 DDEB CC(C)c1nc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cs1 42157149 MLHYLORRXQFABA-UHFFFAOYSA-N 316.386 1.845 30 40 DDEB C=CCNC(=O)CN1CCN(Cc2cc(C)ccc2OC)CC1 22923311 AYFWJKAOGKOOHD-UHFFFAOYSA-N 317.433 1.423 30 40 DDEB CN(C)C(=O)[C@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1 58223787 YGGAJYWRVGSFPI-ZDUSSCGKSA-N 321.402 1.047 30 40 DDEB C=CC[n+]1c(SCC(=O)O)n[nH]c1-c1ccc(OC)cc1 8487643 PWGUDLWXVDLHOV-UHFFFAOYSA-O 306.367 1.736 30 40 DDEB N#Cc1ccc(NS(=O)(=O)c2ccc(C(N)=O)cc2)cc1 16726192 WYLFBBNPVLIIFX-UHFFFAOYSA-N 301.327 1.458 30 40 DDEB C[C@@H](O)[C@@H]1CN(c2ncc(Br)cc2C#N)CCO1 518724220 NFUZTFCJYZVUFY-KCJUWKMLSA-N 312.167 1.302 30 40 DDEB CN(C(=O)c1cc(C2CC2)on1)C1CN(c2nccnc2C#N)C1 1776009219 XRBACJTTYGOYPJ-UHFFFAOYSA-N 324.344 1.174 30 40 DDEB N#CCCN(CCC#N)/[N+]([O-])=N/N1C(=O)c2ccccc2C1=O 10490824 IDFPWPCCTCQSDD-JZJYNLBNSA-N 312.289 1.204 30 40 DDEB CCc1ccc2c(c1)/C(=N/N=C1\NC(=O)CS1)C(=O)N2C 101030435 RLCCOADSHBICNT-VBKFSLOCSA-N 302.359 1.149 30 40 DDEB CN(C)C1(CNC(=O)COc2ccc(C#N)cc2)CCCC1 46701464 VJQXGQJQSDNQAG-UHFFFAOYSA-N 301.390 1.928 30 40 DDEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/C)S2)cc1 2728553 WALOSNAQMLPCBK-SUQMRRJOSA-N 321.402 1.974 30 40 DDEB CCNC(=O)C[C@H]1S/C(=N/c2ccc(OC)cc2)N(C)C1=O 12412037 YUEAJCVOURXNPL-OPGVCCBYSA-N 321.402 1.783 30 40 DDEB CNC(=O)CCN(C)C(=O)Nc1cc(C#N)cn1C(C)(C)C 65591658 CQDUUHJEBGRBCE-UHFFFAOYSA-N 305.382 1.715 30 40 DDEB NC(=S)N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21 84539034 CFXISAYTAYDGKB-NBVRZTHBSA-N 310.382 1.771 30 40 DDEB N#Cc1cccc(OCCCn2c(-c3cnccn3)noc2=O)c1 95418412 CGWKEHQSACEVNG-UHFFFAOYSA-N 323.312 1.634 30 40 DDEB N#CC1(NC(=O)c2cnn(-c3ccccc3)n2)CCSCC1 95440077 ALOGQEFMWQLZPL-UHFFFAOYSA-N 313.386 1.786 30 40 DDEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CC 32501540 QLYLWBCEDXDICC-ZWQRILESSA-N 304.437 1.149 30 40 DDEB Cc1nnsc1C(=O)NCC#CCN(C)Cc1ccccc1 85470631 KPHIPDNZMFDLIX-UHFFFAOYSA-N 314.414 1.712 30 40 DDEB N#Cc1cccnc1N1CCCN(C(=O)C2CCOCC2)CC1 97680425 LLJWMDHCAQFQKS-UHFFFAOYSA-N 314.389 1.419 30 40 DDEB C[C@](O)(CNC(=O)NC1CCN(CC#N)CC1)c1cccs1 95399899 YPBGEKVLIVVFST-HNNXBMFYSA-N 322.434 1.243 30 40 DDEB Cc1cc(/C=N/n2cnnc2)c(C)n1NC(=O)c1ccccc1 8334698 SXALEDQZPJVFDK-DJKKODMXSA-N 308.345 1.963 30 40 DDEB Cc1nn(C[C@@H](O)COc2ccc(C#N)cc2)c(C)c1[N+](=O)[O-] 8706020 JSOUFUAQRXQWJX-CYBMUJFWSA-N 316.317 1.720 30 40 DDEB CC(=O)N1CCN(C(=O)COc2ccc(C#N)cc2Cl)CC1 28141350 FTTHXERBNDZWTB-UHFFFAOYSA-N 321.764 1.281 30 40 DDEB C[C@@H]1CN(Cc2cccc(C#N)c2)CCN1Cc1nccn1C 69571077 PIRYCGCJUVOEPU-OAHLLOKOSA-N 309.417 1.998 30 40 DDEB C=CCOc1ccc(Cl)c(C(=O)N2CCNC(=O)CC2)n1 71839458 VJYTWDFZXIUHBI-UHFFFAOYSA-N 309.753 1.262 30 40 DDEB N#CCc1ccc(OC[C@H](O)CSc2nnc(N)s2)cc1 61715345 XYPQMGCXBHEJAC-JTQLQIEISA-N 322.415 1.718 30 40 DDEB CCN1CCN(c2nn(-c3ccc(OC)cc3)nc2C#N)CC1 256048843 WOTQGURYHOBEKP-UHFFFAOYSA-N 312.377 1.289 30 40 DDEB Cc1cc(C)n(C[C@H]2CCCN2CC(=O)N(C)CCC#N)n1 70003749 YGXKVZNVTKZCOP-OAHLLOKOSA-N 303.410 1.336 30 40 DDEB N#Cc1ccccc1NC(=O)C[C@@H](NCc1cccnc1)C(=O)O 5258621 COJIKSHPJBOJJB-OAHLLOKOSA-N 324.340 1.525 30 40 DDEB Cn1cnc2c1CCN(CC(=O)NC1(C#N)CCCCC1)C2 71878966 DVOMQKKKDIBULO-UHFFFAOYSA-N 301.394 1.121 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)N1C[C@H](C)[C@H](N(C)C)C1 76056078 FTFFEVSHLPDAHG-GXTWGEPZSA-N 317.389 1.354 30 40 DDEB Cc1cc(CN2CCN(C(=O)C3(C#N)CCCC3)CC2)on1 53354957 VADWRYWPMDGNBX-UHFFFAOYSA-N 302.378 1.711 30 40 DDEB C=CCN1CCC(NC(=O)NC[C@](C)(O)c2ccccc2)CC1 72285094 AUOUOATVWAYJEE-SFHVURJKSA-N 317.433 1.844 30 40 DDEB COC(=O)[C@@H]1CCN(Cc2ccc(C#N)cc2)[C@@H](C(=O)OC)C1 108175963 JYUIQWIJIHGQDG-HUUCEWRRSA-N 316.357 1.485 30 40 DDEB N#Cc1ccc(N2CCCN(c3ccc(C#N)cn3)CC2)nc1 26701191 QSFYTTLREKELDK-UHFFFAOYSA-N 304.357 1.937 30 40 DDEB Cn1ncc2c1CCC[C@@H]2NS(=O)(=O)c1cccc(C#N)c1 26850974 BWBYLVQTOQHQTN-AWEZNQCLSA-N 316.386 1.648 30 40 DDEB C=CCNC(=O)CC[C@@H]1N=C(O)N(CCc2ccccc2)C1=O 9053436 XZLADKCOJFSECF-AWEZNQCLSA-N 315.373 1.436 30 40 DDEB C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C/C 4785636 WUOYPKDRZKCARM-AATRIKPKSA-N 306.391 1.668 30 40 DDEB CC(=O)N(C)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 68577584 VJQDQKDCRDQCCW-UHFFFAOYSA-N 321.402 1.190 30 40 DDEB N#Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 16469601 UKAUYROOEXVWCX-UHFFFAOYSA-N 309.325 1.749 30 40 DDEB O=C1CCCC2=C1[C@H](c1ccc(C(=O)O)cc1)n1ncnc1N2 18195698 HOIXIQWANOTLLD-AWEZNQCLSA-N 310.313 1.998 30 40 DDEB CC(C)CN1CCO[C@@H](COC(=O)c2cc(C#N)cn2C)C1 84544284 GFRVHBQXIURNEI-CQSZACIVSA-N 305.378 1.410 30 40 DDEB Cc1ccc2c(CC/N=C(\N)N3CCOCC3)cn(C)c2c1 187145452 RPHFJJGVWBFIPM-UHFFFAOYSA-N 300.406 1.676 30 40 DDEB COc1cccc(NC(=O)NCC#CCN2CCOCC2)c1 75164902 PIQRTYODPODCFA-UHFFFAOYSA-N 303.362 1.152 30 40 DDEB CN1CCN(c2c(N)cc(C#N)n2Cc2cccc(F)c2)CC1 225869361 IQKGKADQUMVDNN-UHFFFAOYSA-N 313.380 1.881 30 40 DDEB CN(C)[C@H](C/N=C(/N)N1CCOCC1)c1c(F)cccc1F 225455523 PBWARZQPGYBIQQ-CYBMUJFWSA-N 312.364 1.214 30 40 DDEB C=CCN1CC2(CCN(C(=O)c3ccco3)CC2)OCC1=O 96062142 HKLXIYVUXLWJOM-UHFFFAOYSA-N 304.346 1.299 30 40 DDEB C=CCNC(=O)[C@@H]1CC(=O)N(CCOC)[C@H]1c1ccccc1 257208664 BNCJPRZIRCKVKM-ZBFHGGJFSA-N 302.374 1.525 30 40 DDEB CC(=O)N1NC(=N)/C(=N\Nc2cccc(C(F)(F)F)c2)C1=N 5830678 KHXJGDLVFIWUFW-SAGQRINUSA-N 312.255 1.795 30 40 DDEB C/C(=N\NC(=S)N1C[C@H](C)O[C@H](C)C1)c1cccc[n+]1[O-] 16940126 IIIMNUKINVPAJI-FAOIWVPISA-N 308.407 1.028 30 40 DDEB N#Cc1ccnc(N2CC[C@@H](COc3cc4c(nn3)CCC4)C2)n1 1888863645 IWDCYUJXWSWUJH-GFCCVEGCSA-N 322.372 1.532 30 40 DDEB CCCCNC1=C(OC)C(=O)C(NCCCC)=C(OC)C1=O 1615598 YRFSTFPJSJKGJY-UHFFFAOYSA-N 310.394 1.634 30 40 DDEB C=CCOC[C@@]12CCCO[C@@H]1CCN(S(=O)(=O)CC)C2 107751894 DUARLIJWMANCMA-KGLIPLIRSA-N 303.424 1.410 30 40 DDEB Cc1cccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)n1 26068642 KXQDVKPYCPWLKA-UHFFFAOYSA-N 307.357 1.619 30 40 DDEB C=CCn1c(C)cc(C(=O)CN2CCN(C(C)=O)CC2)c1C 44868067 KVWPHRCDBXLFRV-UHFFFAOYSA-N 303.406 1.638 30 40 DDEB CC(C)c1ccc(NC(=O)Cn2c(N)nc(C#N)c2C#N)cc1 12734205 XSCRQNOISXNKJJ-UHFFFAOYSA-N 308.345 1.971 30 40 DDEB O=C(NCC#Cc1ccccc1)c1nc2ccccc2c(=O)[nH]1 71911539 BECRRRWVFRSWRG-UHFFFAOYSA-N 303.321 1.705 30 40 DDEB C#CCOc1cc(F)ccc1NC(=O)CN(C)C(=O)OCC 72295873 JJTMRTXHHTWNKA-UHFFFAOYSA-N 308.309 1.865 30 40 DDEB CC(C)c1n[nH]c(/N=C(\O)[C@@H](c2ccccc2)n2cnnn2)n1 95474229 NJWKHZFGEFLKJX-LLVKDONJSA-N 312.337 1.792 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc2c(c1)OCCO2 409408862 RXGZHLCRWUIUMB-GVAFMPQTSA-N 324.336 1.599 30 40 DDEB CCOC(=O)[C@@H](C#N)[C@]1(CC(C)=O)C(=O)Nc2ccccc21 39379265 MUDZVILCOKQVAP-MLGOLLRUSA-N 300.314 1.558 30 40 DDEB CC/N=C(/NCCCNc1ccccn1)NC[C@H]1CCCO1 84668064 ZLNDBVOSZLUSLD-CQSZACIVSA-N 305.426 1.618 30 40 DDEB CS(=O)(=O)C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(C#N)c1 96375224 HPUVAFSNDKQSCZ-YIONKMFJSA-N 318.398 1.738 30 40 DDEB CNC(=S)N(C)/N=C/c1c(C)nn(-c2ccccc2)c1O 8299495 KUPGZMXIQMVWHV-CXUHLZMHSA-N 303.391 1.656 30 40 DDEB CN(CCCc1n[nH]c(N)c1C#N)c1ccc(F)cc1[N+](=O)[O-] 40468550 QLOUOTAEPPMMLN-UHFFFAOYSA-N 318.312 1.980 30 40 DDEB COc1ccc(CN2C[C@@H](C(=O)N[C@@H](C)CC#N)CC2=O)cc1 69563401 ZZYIZJFGAYFBTQ-JSGCOSHPSA-N 315.373 1.462 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)NCc3ccccn3)CC2)c1 43643953 BWAMKYGDHSSGKY-UHFFFAOYSA-N 322.372 1.380 30 40 DDEB Cc1c(NN=C2C(=O)CCC2=O)c(=O)n(-c2ccccc2)n1C 109708023 RSHKESHKKLVJCO-UHFFFAOYSA-N 312.329 1.184 30 40 DDEB COc1ccc(-c2nn(CCC#N)cc2C(N)=O)cc1OC 4516896 QDSHAPWDRGIOSZ-UHFFFAOYSA-N 300.318 1.580 30 40 DDEB COc1ccc(F)cc1Cn1c(=O)c(C#N)c2n(c1=O)CCC2 6650437 ZGMRZPSXRNFSSL-UHFFFAOYSA-N 315.304 1.024 30 40 DDEB O=C(O)c1n[nH]c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)n1 9058681 ASNYMWKHLJQQLT-UHFFFAOYSA-N 324.112 1.274 30 40 DDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N[C@@H](C(N)=O)c1ccccc1 71825471 ANNKFJNPBKJMHH-BLLLJJGKSA-N 323.352 1.668 30 40 DDEB CC/N=C(/NC[C@H]1CCS(=O)(=O)C1)NC1CCCCC1 95948119 KNLPLNSZJDFDPT-GFCCVEGCSA-N 301.456 1.309 30 40 DDEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(c2ncccn2)C3)nc1 96109100 CRPNPHYDHIFRRW-PBHICJAKSA-N 323.356 1.275 30 40 DDEB C=CCOC[C@]12CCCO[C@H]1CCN(S(=O)(=O)C1CC1)C2 96056940 NNHOPHWENXLQQW-LSDHHAIUSA-N 315.435 1.552 30 40 DDEB C=C(C)CNC(=S)NCCCN(C)C(=S)NCC(=C)C 19074945 CDGLIZWQYPLILI-UHFFFAOYSA-N 314.524 1.799 30 40 DDEB C=CCNC(=O)CN(C)S(=O)(=O)c1c(C)cc(C)cc1C 16267431 UKGCQCLFWUODDQ-UHFFFAOYSA-N 310.419 1.535 30 40 DDEB C[C@H]1CN(C(=O)c2ccnnc2)CC[C@@H]1Nc1ccc(C#N)nn1 1063798806 ATZPSVLASSAAGH-FZMZJTMJSA-N 323.360 1.101 30 40 DDEB C#CCOc1ccccc1OC(=O)C[C@H]1CCS(=O)(=O)C1 78655598 MWYMJTWUXJWUBJ-GFCCVEGCSA-N 308.355 1.429 30 40 DDEB CCN(CC)/C(=N/OC(=O)c1ccc(C)cc1)c1nonc1N 2897313 WVIVIGDELBEFDW-XMHGGMMESA-N 317.349 1.821 30 40 DDEB CCN(CC)c1ccc(/C=N/NC(=S)NCCOC)cc1 3253136 FXCJYMARIHJOIV-SFQUDFHCSA-N 308.451 1.977 30 40 DDEB CCN1C(=O)C(=NNc2ccccc2F)C(=O)N(CC)C1=O 103462167 LIHJKPMRHPNWBL-UHFFFAOYSA-N 306.297 1.424 30 40 DDEB Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)no1 2433856 CSWJXYZMNHKYEL-UHFFFAOYSA-N 319.280 1.167 30 40 DDEB C=CCNC(=O)CSc1nnnn1-c1ccc(OC)cc1 3580322 ZPCZJKDMXJKOGX-UHFFFAOYSA-N 305.363 1.065 30 40 DDEB C/N=C1/S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C(=O)N1C 408930258 USHHGYYVDHKACU-LUOFJIKJSA-N 316.386 1.409 30 40 DDEB N#CCN(CC#N)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1 69463247 MHZGVHXFDAEKDE-UHFFFAOYSA-N 323.356 1.934 30 40 DDEB CS(=O)(=O)N[C@@H]1CCCN(c2cc(Cl)ccc2C#N)C1 131427062 PMYRZCZGLADFJB-GFCCVEGCSA-N 313.810 1.730 30 40 DDEB CC(=O)C1=C(C)N=C(N[N+](=O)[O-])N[C@@H]1c1ccc([N+](=O)[O-])cc1 408732863 ZYXYGEUBSRBFQS-GFCCVEGCSA-N 319.277 1.239 30 40 DDEB Cc1cc(-c2ccc(/C=N/n3nnnc3N)o2)ccc1[N+](=O)[O-] 137995466 MYBOJVLKHPMAHH-VIZOYTHASA-N 313.277 1.614 30 40 DDEB C=CCNC(=O)CN1CCNC(=O)[C@@H]1c1ccccc1Cl 97086518 OTRQFKAVXJSKCL-AWEZNQCLSA-N 307.781 1.115 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)c1ccc(Oc2ccc(C#N)cn2)cc1 101080269 RPTYBCDAWDFMBV-CQSZACIVSA-N 320.308 1.814 30 40 DDEB N#Cc1ccnc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)c1 1889101231 XCABKWBNSRVGJZ-GFCCVEGCSA-N 306.391 1.004 30 40 DDEB C=C[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C/C 3903462 UGACBIVOQOSMBQ-VPIOIWJLSA-N 306.391 1.666 30 40 DDEB C[C@H](S)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 4775701 AENCNASUMGVVEB-CDUCUWFYSA-N 301.280 1.686 30 40 DDEB C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=C)Cl)c1 22988816 IGDMKCGKHHFEGE-UHFFFAOYSA-N 313.762 1.507 30 40 DDEB CCN1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 101314867 JOKLLMAZSZIUCK-VTGGRPATSA-N 304.437 1.149 30 40 DDEB CC(C)(C)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 3282317 IXTZTHQFUSGPPW-UHFFFAOYSA-N 317.345 1.610 30 40 DDEB Cc1nn(-c2ccccc2)c2nc3nc(N)c(C#N)c(N)c3nc12 36049168 YHAGSWZDFMEQDU-UHFFFAOYSA-N 316.328 1.708 30 40 DDEB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC#N)C1=O 3572814 NQIXZQALVBGGIW-LBPRGKRZSA-N 308.135 1.740 30 40 DDEB Cc1ccc(-c2nnn(CC(=O)NC3(C#N)CCCCC3)n2)cc1 4957488 JQDXVCFWGVGGBM-UHFFFAOYSA-N 324.388 1.991 30 40 DDEB CC(C)c1cc(CNc2ccc(S(N)(=O)=O)cc2C#N)on1 84622486 YDALNULWMOMZDR-UHFFFAOYSA-N 320.374 1.929 30 40 DDEB N#CCNC(=O)CNc1cccc2c1CN(c1ccccn1)C2 89883847 JEWUQROWRZYBHT-UHFFFAOYSA-N 307.357 1.653 30 40 DDEB CN(C)c1nccc(N2CCN(c3ccc(C#N)cn3)CC2)n1 301376687 WLXYQPRCFBQBAG-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB Cc1nnc(NCC(C)(C)N2CCN(C)CC2)c(C#N)c1C 22917025 JALOVSJEOVQERT-UHFFFAOYSA-N 302.426 1.403 30 40 DDEB CCNC(=O)NC(=O)COc1ccc(C(F)(F)F)cc1C#N 69745000 UQHGBBSAAMRQNT-UHFFFAOYSA-N 315.251 1.802 30 40 DDEB N#Cc1ccc(OCC(=O)N[C@]2(C(=O)O)CCSC2)cc1 43509361 HWWWUPQLQHWAOH-CQSZACIVSA-N 306.343 1.014 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H]1CCCOC1 55922830 KFHRBSBAAJLCKI-ZDUSSCGKSA-N 317.389 1.339 30 40 DDEB Cc1cccc(N/C(N)=N/C[C@@H]2CN3CCCC[C@H]3CO2)c1 108460664 WFDWGPBSHUBWIZ-JKSUJKDBSA-N 302.422 1.975 30 40 DDEB COc1ccc(N(C)CC(=O)N[C@@](C)(C#N)C2CC2)cc1OC 58179346 QGIDQHFQTNWIRS-KRWDZBQOSA-N 317.389 1.948 30 40 DDEB CSC/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCO2 48461667 SCTUELDRXCTCLT-UHFFFAOYSA-N 303.361 1.466 30 40 DDEB CC1=C(C)C[C@H](C(=O)NS(=O)(=O)c2cncc(C#N)c2)CC1 408496112 GHKUZEXECGAWTO-CYBMUJFWSA-N 319.386 1.895 30 40 DDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1 5272569 KSTPRUZYANBWIB-JAZJYCRLSA-N 324.427 1.616 30 40 DDEB C(=N/N1CCOCC1)\c1cccc(/C=N/N2CCOCC2)c1 6684015 VFOZQDRATRNJEJ-HBKJEHTGSA-N 302.378 1.019 30 40 DDEB C#CC(CC)(CC)NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 5617373 BAYAHLVNZHIIPT-UHFFFAOYSA-N 322.430 1.859 30 40 DDEB C#CC[C@@H](Nc1nc(-c2ccccn2)nc2c1CCC2)C(N)=O 89261468 TYZHHBBTLCZJML-CYBMUJFWSA-N 307.357 1.316 30 40 DDEB COC(=O)c1cc(CN(C)C(=O)c2cc(C#N)c[nH]2)oc1C 75092957 SEAIPOYEZIYRGT-UHFFFAOYSA-N 301.302 1.847 30 40 DDEB C[C@@H]1CCCC[C@@H]1C(=O)NS(=O)(=O)c1cncc(C#N)c1 408504917 ZRFLWSHYBHEDHP-MFKMUULPSA-N 307.375 1.584 30 40 DDEB CN(C)C(=O)CN/C(=N\C1CCCC1)N[C@@H]1CCCSC1 195563350 VWKQMEYCZHFEDW-CYBMUJFWSA-N 312.483 1.448 30 40 DDEB CCN=c1cc(C)nc(N2CCN(c3cccc(C#N)n3)CC2)[nH]1 1888853093 JCGQHARHBRTHGZ-UHFFFAOYSA-N 323.404 1.232 30 40 DDEB N#CCCN(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 32514558 PRFXVMINMZESEX-CYBMUJFWSA-N 312.373 1.818 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)COCC3CC3)CC2)c1 60614209 QILOAWAYSVBEEN-UHFFFAOYSA-N 300.362 1.028 30 40 DDEB CN/N=C(\C)[C@]1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-] 7813294 ZTUKHKFBPZNZES-ZNBBLSJYSA-N 308.357 1.920 30 40 DDEB C[C@@H]1Oc2ccccc2N(CCC(=O)NC2(C#N)CCC2)C1=O 58404912 KTORYEPLAABMES-LBPRGKRZSA-N 313.357 1.753 30 40 DDEB N/C(=N\OC(=O)COc1ccc(Cl)cc1)c1cccnc1 4170183 PVXHITPRISSVQK-UHFFFAOYSA-N 305.721 1.978 30 40 DDEB CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)NCC#Cc1ccccc1 68377183 GWZHXBRFFKWIMT-ZIAGYGMSSA-N 301.390 1.641 30 40 DDEB CN1CC(=O)N(Cc2ccc(C#N)cc2Br)C1=O 95993751 HSIUYRKKYDICAB-UHFFFAOYSA-N 308.135 1.715 30 40 DDEB C[C@H]1OCC[C@H]1C(=O)Nc1ccc(-n2cc(C#N)c(N)n2)cc1 95983300 TVYLYIFTSXUTHQ-QMTHXVAHSA-N 311.345 1.690 30 40 DDEB CCOC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc2c(c1)OCO2 218130259 KHXHUKHPWIFVJF-SOUVJXGZSA-N 323.370 1.472 30 40 DDEB C=CCN1CCOC[C@]2(C1)CN(Cc1nccs1)CCO2 96049788 USBLKMMTNCJXID-HNNXBMFYSA-N 309.435 1.232 30 40 DDEB CC1(C)CN(C(=O)COc2ccccc2C#N)CC[S@@]1=O 96461642 LSLLZPZBBLIDBR-OAQYLSRUSA-N 306.387 1.307 30 40 DDEB Cc1cc(N2CCN(c3ccc(C#N)cn3)CC2)nc(N(C)C)n1 1888843762 JAZJDJVNDCZIAG-UHFFFAOYSA-N 323.404 1.444 30 40 DDEB C=CCOC[C@@H]1C[C@H]2OCCN(C(=O)CC3(O)CCC3)[C@@H]2C1 1565554589 VKMSBGMEFYKUQK-RRFJBIMHSA-N 309.406 1.500 30 40 DDEB CN(C)C(=O)N1CCN(CCOc2ccccc2C#N)CC1 60468305 HLIQJJDGAUDFEL-UHFFFAOYSA-N 302.378 1.236 30 40 DDEB N#Cc1cccc(OCCN2CC[C@H](CN3CCOCC3)C2)c1 76040629 TYGGAQPNESTBRX-KRWDZBQOSA-N 315.417 1.591 30 40 DDEB Cn1c(N2CCC[C@@H]2C2CCCC2)c(C#N)c(=O)n(C)c1=O 54838584 DQJDPQWTRNIXDX-CYBMUJFWSA-N 302.378 1.115 30 40 DDEB N#CCCN1C(=O)N[C@]2(CCCN(Cc3ccccc3)C2)C1=O 58179274 IHLAWKNKYRXFAK-KRWDZBQOSA-N 312.373 1.487 30 40 DDEB N#CCCN(CCC#N)C(=O)c1cccc(N2CCNC2=O)c1 58282603 SQJWUSMCGUAZSQ-UHFFFAOYSA-N 311.345 1.486 30 40 DDEB CN1[C@@H]2C=CC(=O)[C@]1(Cl)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 103990431 SJIAXSNKDJTHJJ-XNIJJKJLSA-N 316.744 1.180 30 40 DDEB C[C@@H](C(=O)NC1CC1)N1CCN(Cc2ccccc2C#N)CC1 22591118 MZCDXNZKIIVIPL-AWEZNQCLSA-N 312.417 1.343 30 40 DDEB CS(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1C#N 4060110 XELWMMIPUSQOEY-UHFFFAOYSA-N 301.327 1.609 30 40 DDEB N#CC1(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3)C2)CCCC1 71847713 VCULFBLXZOZIGF-OAHLLOKOSA-N 311.385 1.988 30 40 DDEB CC[C@@H](OC)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 71839239 JMNAMOGNYSVIQG-MRXNPFEDSA-N 301.390 1.627 30 40 DDEB CCN(C[C@H]1CCCO1)C(=O)NCCNc1ncccc1C#N 72274261 UZJMYVYUAMHAIG-CQSZACIVSA-N 317.393 1.576 30 40 DDEB N#Cc1ccc(N2C[C@H]3CN(C(=O)c4ccoc4)C[C@H]3C2)cn1 1065966362 AAIVTLBSFNCGLL-OKILXGFUSA-N 308.341 1.755 30 40 DDEB N/C(=N\CCc1ccccc1)N/C(N)=N/CCc1ccccc1 199308201 DUEITVKHBUYICE-UHFFFAOYSA-N 309.417 1.691 30 40 DDEB N#Cc1ncn(CC(=O)N2CCC[C@@H](C(F)(F)F)C2)c1C#N 97379955 IOCUZSGGBZNLNV-SECBINFHSA-N 311.267 1.427 30 40 DDEB N#CC1(C(=O)N2CCC(N3CCNC3=O)CC2)CCCCC1 57396822 XFBOMYWAKTWFBL-UHFFFAOYSA-N 304.394 1.477 30 40 DDEB CN(C)c1ccc(/C=N/Nc2nncn2N)cc1Br 5334482 GCOPLPXXRVXCIX-MKMNVTDBSA-N 324.186 1.266 30 40 DDEB C=CCc1cc(CNC(=O)[C@@H](C)NC(N)=O)cc(OC)c1OC 50860441 GFRFEWBMYMWICI-SNVBAGLBSA-N 321.377 1.105 30 40 DDEB C=CCc1c(OCC(=O)O)ccc2ncn(CC=C)c(=O)c12 20760824 FRYFIFBPEBVVHU-UHFFFAOYSA-N 300.314 1.774 30 40 DDEB biogenic Cc1nnc(NCCC(=O)N2C[C@@H](C)O[C@H](C)C2)c(C#N)c1C 52445456 SWXOWVNLZWKQEK-GHMZBOCLSA-N 317.393 1.403 30 40 DDEB N#Cc1cccc(NC(=O)Cn2nnc3ccccc3c2=O)c1 2627947 HBYKQLQNASGIED-UHFFFAOYSA-N 305.297 1.302 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)CSc1nnnn1C1CCCC1 53632478 VTRUGJRJKHLOJR-LLVKDONJSA-N 322.438 1.888 30 40 DDEB C#CCOc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1Cl 6360334 FYMYUESCHARHPO-NSHDSACASA-N 302.721 1.875 30 40 DDEB Cc1nn(CC(=O)NC2(C#N)CCCCC2)c(C)c1[N+](=O)[O-] 3449720 QKUSOEHQTBAKMV-UHFFFAOYSA-N 305.338 1.751 30 40 DDEB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)OCC#N 6447254 MSZGTRUMDFGJPJ-SNVBAGLBSA-N 302.377 1.118 30 40 DDEB Cc1c([N+](=O)[O-])c(N/N=C/c2ccc([N+](=O)[O-])cc2)nn1C 4765446 ITCPGBRKJXBRSA-NTUHNPAUSA-N 304.266 1.991 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(O)cc1O 17032442 OTACDJQEZJJVOX-YOXVZKQBSA-N 312.325 1.629 30 40 DDEB CCOC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O 252515478 KHXHUKHPWIFVJF-RBSFLKMASA-N 323.370 1.472 30 40 DDEB N#Cc1ccc(NC(=O)NC[C@H]2CN3CCC[C@H]3CO2)cc1 106834651 AAVMQCOHSVEYRY-GJZGRUSLSA-N 300.362 1.543 30 40 DDEB C=C1C[C@H](c2ccc(S(=O)(=O)N3CCOCC3)cc2)OC1=O 5188861 RULZXVVLZVTYLP-CQSZACIVSA-N 323.370 1.252 30 40 DDEB Cc1occc1C(=O)NS(=O)(=O)c1cccc(F)c1C#N 160062130 URUBYSNENICTKZ-UHFFFAOYSA-N 308.290 1.718 30 40 DDEB COc1c2c(c(OC)c3c1OCO3)S(=O)(=O)O[C@H](C)C2 96336853 IDHDPJPIANJIGN-ZCFIWIBFSA-N 302.304 1.082 30 40 DDEB CN(C)c1nccc(N2CCN(Cc3ccc(C#N)cc3)CC2)n1 134173146 NIRPIMXZBSLOMW-UHFFFAOYSA-N 322.416 1.736 30 40 DDEB CCc1ccc([C@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 40024819 CPXWLVKIDHFOHC-NSHDSACASA-N 312.373 1.691 30 40 DDEB CC(C)[C@H]1Oc2cc3oc(=O)ccc3cc2/C1=N\NC(N)=S 296194 LKPJRNUGQQFVEX-INQVIGDZSA-N 317.370 1.747 30 40 DDEB COc1ccc(-c2nc(SCC(N)=O)nc(O)c2C#N)cc1 2751166 PEJNASPYKLRGKM-UHFFFAOYSA-N 316.342 1.307 30 40 DDEB N#C[C@H](C(=O)Cn1cnc2ccc(F)cc2c1=O)c1ccccn1 41481326 ZIOZOISVPUEIOD-ZDUSSCGKSA-N 322.299 1.807 30 40 DDEB Cc1nnc(N2CCN(C(=O)c3ccccn3)CC2)c(C#N)c1C 26708508 WCHMRDDZSQPYFZ-UHFFFAOYSA-N 322.372 1.323 30 40 DDEB N#Cc1cnn(CCOC(=O)c2c(F)cccc2Cl)c1N 65607947 DUCFWWYIXRQQOZ-UHFFFAOYSA-N 308.700 1.986 30 40 DDEB C=CCNS(=O)(=O)c1cccc(C(=O)NC2CCCC2)c1 8081590 AXBYYNAXNWMDDN-UHFFFAOYSA-N 308.403 1.823 30 40 DDEB N#Cc1cccc(OCCN[C@@H]2CCCN(c3cccnn3)C2)c1 69925566 CYMJNCIXUKCBKW-MRXNPFEDSA-N 323.400 1.986 30 40 DDEB N#Cc1ccc(CN2CCCN(CCn3cccn3)CC2)cc1 71824685 SUDVYJMKEPIDJS-UHFFFAOYSA-N 309.417 1.963 30 40 DDEB C[C@H]1CN(CCCCNC(=O)c2ccc(C#N)cn2)C[C@H](C)O1 85457323 IMTWJZPGBDNPCK-KBPBESRZSA-N 316.405 1.572 30 40 DDEB N#Cc1cc(N2CCN(C(=O)C3CCC3)CC2)ccc1[N+](=O)[O-] 95944308 JFEVKJYTJBPLJW-UHFFFAOYSA-N 314.345 1.915 30 40 DDEB CN(C)C(=NCc1ccc(Cn2ccccc2=O)cc1)N(C)C 252481812 CSZQTHGZVVOFNE-UHFFFAOYSA-N 312.417 1.876 30 40 DDEB N#Cc1ccc(N2CCC(CS(N)(=O)=O)CC2)cc1Cl 75051062 OGHHYWUGQGTWRH-UHFFFAOYSA-N 313.810 1.717 30 40 DDEB Oc1ccc2ccccc2c1/C=N/C12CN3CCN(CN(C3)C1)C2 101363384 QFZSMDVUUHMSJC-AWQFTUOYSA-N 322.412 1.565 30 40 DDEB N#CCN(CC#N)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1 58202005 DLFMLJXJBILTIV-VMPITWQZSA-N 308.341 1.702 30 40 DDEB N#Cc1c(N)nc(N2CCOCC2)c(C#N)c1C1(C#N)CCCC1 12640188 AGHIOEOCHBOUJE-UHFFFAOYSA-N 322.372 1.579 30 40 DDEB COc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c(F)c1 5088701 XCZJMZKEFJQMRZ-MRXNPFEDSA-N 320.320 1.800 30 40 DDEB N#Cc1ccccc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O 6887225 VLMRDWUEUNHFNT-UHFFFAOYSA-N 312.329 1.361 30 40 DDEB CC[C@@H](C#N)NC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 69537675 MKTAKBGUNXZFGU-KBPBESRZSA-N 315.373 1.462 30 40 DDEB N#Cc1c[nH]c(C(=O)NC[C@@H](CO)Cc2ccccc2F)c1 95407100 VEDVUOPWSLMVIV-LBPRGKRZSA-N 301.321 1.606 30 40 DDEB C=CCOC[C@@H]1CN(C(=O)c2ccnnc2)Cc2nccn2C1 96187847 VYKBZPBZABEXTL-ZDUSSCGKSA-N 313.361 1.148 30 40 DDEB COC(=O)c1ccc(OCC(=O)NC2(C#N)CCCC2)cc1 4957714 SFVRUWLYVNICTN-UHFFFAOYSA-N 302.330 1.805 30 40 DDEB CC(C)(C)[C@@H](O)CN1CCN(C(=O)c2sccc2C#N)CC1 69951093 SXYZANRGARTDPU-ZDUSSCGKSA-N 321.446 1.785 30 40 DDEB Cc1nnc(CN(C)[C@H]2CCN(C[C@@H](C#N)CCC#N)C2)n1C 107505701 ZJYTYMZGTDMTEY-CABCVRRESA-N 315.425 1.073 30 40 DDEB C=CCN1/C(=N\C(=O)CCC)S[C@@H]2CS(=O)(=O)C[C@H]21 101224935 XMTQMOBJTDTIHE-CMPZMUMBSA-N 302.421 1.070 30 40 DDEB NC(N)=NS(=O)(=O)c1ccc(/N=C/c2cccs2)cc1 6057116 CNIUPTSUFBJHMY-OVCLIPMQSA-N 308.388 1.461 30 40 DDEB CC[C@]1(C)NC(=O)N(/N=C/c2ccc(N(C)CCO)cc2)C1=O 6387978 CMJVMCFYNGZGGN-KTZOAPACSA-N 318.377 1.170 30 40 DDEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 95915238 VSWNJJOOHCPGKU-PPIUEQTRSA-N 324.427 1.698 30 40 DDEB C[C@H]1[C@@H](C)N(C(=O)/C=C/c2cccc(C#N)c2)CCS1(=O)=O 96412805 IRNMSTYDFXLVSY-VWWYUBIBSA-N 318.398 1.605 30 40 DDEB C[C@H]1CCN(C(=O)CC#N)C[C]1N(C)c1ncnc2[nH]ccc12 1560407587 ULCAHLGUQBAEAG-NSHDSACASA-N 311.369 1.708 30 40 DDEB COC1(OC)[C@H](c2cccs2)C(C#N)(C#N)C1(OC)OC 340846 JXUGLKWRHZKHHP-LLVKDONJSA-N 308.359 1.857 30 40 DDEB N#C[C@H](C(=O)c1cncc(Br)c1)C(=O)N1CCCC1 103502605 RSQIYDKORUJLNF-LLVKDONJSA-N 322.162 1.789 30 40 DDEB N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1cccs1 9053595 VMPXGRWLDORCSL-SWSIWXCQSA-N 301.418 1.231 30 40 DDEB C=CCN1C(=O)N/C(=C/c2ccc(N3CCOCC3)o2)C1=O 4472457 XDRDNDMOTYPHNN-ZRDIBKRKSA-N 303.318 1.195 30 40 DDEB C=CCOc1cccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)c1 69326476 FWICLTRGCRYAON-LBPRGKRZSA-N 310.375 1.560 30 40 DDEB CCOc1ccnc(N2CCN(C(=O)C(C)(C)C#N)CC2)n1 69518103 RIEJMCVQNIWAGN-UHFFFAOYSA-N 303.366 1.074 30 40 DDEB C=CCN(CC1CCCCC1)C(=O)N[C@H]1CCS(=O)(=O)C1 69842554 COEMIFWLSDPLJE-AWEZNQCLSA-N 314.451 1.951 30 40 DDEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cnccn1)C2 96056911 JADHODHCMRWONL-WBVHZDCISA-N 317.389 1.691 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)CN1CCc2ccc([N+](=O)[O-])cc21 97374263 MCDUMUCSUORNDG-GFCCVEGCSA-N 316.361 1.965 30 40 DDEB NC(=O)c1ccccc1OCC#CCNC(=O)c1ccsc1 90610550 RVSBMVPXAWOHBK-UHFFFAOYSA-N 314.366 1.659 30 40 DDEB C[C@@H]1CCCC[C@H]1NC(=O)NCCCc1n[nH]c(N)c1C#N 65393197 OGSRXWLGMQHFFJ-ZYHUDNBSSA-N 304.398 1.674 30 40 DDEB N#Cc1cccnc1Oc1ccccc1NCC(=O)NC(N)=O 55844601 RFSBSFZPDVNAGX-UHFFFAOYSA-N 311.301 1.352 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(O)cc1O)C31CC1 12428545 AOSRHVBECSSYLY-LCLFPERTSA-N 324.336 1.629 30 40 DDEB CO[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H](C)O1 4991341 BUNJOGJAVQTICZ-SAXRGWBVSA-N 316.375 1.211 30 40 DDEB O=C(O)C[C@H]1S/C(=N/N=C/c2ccccc2Cl)NC1=O 4184428 BVDDGOIHXXZQDP-ISKYKNHCSA-N 311.750 1.736 30 40 DDEB CCS[C@H]1C(C(=O)C(F)(F)F)=C(CC(=O)O)C(=O)N1C 62716292 FYRLKYUHIZZGBL-JTQLQIEISA-N 311.281 1.440 30 40 DDEB C#C[C@H](COC)NC(=O)c1cc(C2CC2)nc2c1c(C)nn2C 521393965 IEIKODORYNFUOA-GFCCVEGCSA-N 312.373 1.532 30 40 DDEB N#Cc1c(F)cccc1NCCNC(=O)[C@H](O)c1ccccc1 72973608 ZVCIIIYYTZMVSZ-MRXNPFEDSA-N 313.332 1.959 30 40 DDEB Cn1cc(C[C@@H]2CCN(S(=O)(=O)CCCCC#N)C2)cn1 80784872 OCINWTLCOZPJOU-ZDUSSCGKSA-N 310.423 1.308 30 40 DDEB CCOc1ccccc1-n1nc(C#N)c(N2CCN(C)CC2)n1 256045760 AWZGOJVNYGLAAY-UHFFFAOYSA-N 312.377 1.289 30 40 DDEB Cc1cc(C#N)cc(NCCCCN2C[C@H](C)O[C@H](C)C2)n1 585707118 ZXJKSZBPDNBYDL-GASCZTMLSA-N 302.422 2.563 30 40 DDEB Cc1nc(C)n(C[C@H]2CN(Cc3ccccc3C#N)CCO2)n1 72253424 JYHNOFLAXDXJNF-QGZVFWFLSA-N 311.389 1.668 30 40 DDEB CCc1nc(CN2CCN(C(=O)C(C)(C)C#N)CC2)cs1 56464367 NIHVUINECQMCMN-UHFFFAOYSA-N 306.435 1.899 30 40 DDEB C#CCN(Cc1cccc2[nH]ccc12)[C@@H]1CCS(=O)(=O)C1 92194782 WWKFTTGOCSUIBL-CQSZACIVSA-N 302.399 1.790 30 40 DDEB CN(c1ncccn1)S(=O)(=O)c1cc(C#N)ccc1Cl 193842039 APUDOBPXFIBEPJ-UHFFFAOYSA-N 308.750 1.827 30 40 DDEB Cc1ccc(C)c(S(=O)(=O)NN=C2CCN(C(N)=O)CC2)c1 40479907 IAYGSNYKSVWGMU-UHFFFAOYSA-N 324.406 1.112 30 40 DDEB C[C@@H]1[C@]2(O)NC(=O)[C@]1(C#N)C(C#N)(C#N)[C@H](c1ccccc1)[C@H]2C 101014840 AZXRGFZUTBOBIM-KCZPNPNYSA-N 320.352 1.418 30 40 DDEB Cn1ccc(CN2CCCN(c3ccccc3C#N)CC2)cc1=O 51852323 BDEWRASZOSZHEL-UHFFFAOYSA-N 322.412 1.969 30 40 DDEB Cc1nnc(NC[C@@H](O)COc2cccc(F)c2)c(C#N)c1C 52238489 PJVJUJOLRVZCDF-CYBMUJFWSA-N 316.336 1.956 30 40 DDEB N#Cc1cc(NCC2CCN(CCO)CC2)ccc1[N+](=O)[O-] 97144809 LOLRDKPUDJIITO-UHFFFAOYSA-N 304.350 1.583 30 40 DDEB CS(=O)(=O)CCNc1c(C#N)cnc2c(F)cc(F)cc12 76065043 UXIUVSQVGIHRCO-UHFFFAOYSA-N 311.313 1.841 30 40 DDEB N#Cc1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1 3603793 FIIBTKKPJMQPBC-UHFFFAOYSA-N 304.309 1.907 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)NC2(CCCCC2)C1=O 5291960 QCGWWZDOCLLWGP-OAHLLOKOSA-N 320.393 1.296 30 40 DDEB C#CCN(C)Cc1nc(C2(O)CCN(C(C)=O)CC2)cs1 225470497 ZBKZXIWZRKXRIW-UHFFFAOYSA-N 307.419 1.038 30 40 DDEB biogenic,in-vitro COC(=O)COc1cc(C#N)ccc1I 225572685 XWGVMKZZOGHENA-UHFFFAOYSA-N 317.082 1.715 30 40 DDEB C[C@@H](CN1CCN(c2ccccn2)CC1)Nc1nccnc1C#N 96410292 FGAJKFDIPZBJTP-AWEZNQCLSA-N 323.404 1.366 30 40 DDEB CCOC(=O)N(C)C1=CC(=O)C(N(C)C(=O)OCC)=CC1=O 255188517 KIAQJCSDKNCMAL-UHFFFAOYSA-N 310.306 1.083 30 40 DDEB N#C[C@@H]1CSCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 282068770 YDZYPCWYTUTIIQ-SNVBAGLBSA-N 313.360 1.224 30 40 DDEB C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)OC)cc2C1=O 14084605 WQLNWRCNCJBLKA-VIFPVBQESA-N 317.297 1.187 30 40 DDEB CC(=O)OCCCn1c(N)c(C#N)c2nc3ccccc3nc21 3195901 XOVHCUAEWRLMNB-UHFFFAOYSA-N 309.329 1.992 30 40 DDEB C[C@H](/N=C(/NCC(=O)N(C)C)N1CCC2(CCC2)C1)C1CC1 97139577 JXAYBZQTAHUSJT-ZDUSSCGKSA-N 306.454 1.695 30 40 DDEB C#CCNC(=O)c1cnn(-c2ccc(Br)cc2)c1 44330536 GJEWQISWEBOWEL-UHFFFAOYSA-N 304.147 1.998 30 40 DDEB N#Cc1ccccc1NC(=O)CSc1ncc(C#N)c(N)n1 22031182 TVOSAZZRJSCEHJ-UHFFFAOYSA-N 310.342 1.533 30 40 DDEB C#CCNC(=O)CN1CCC(Oc2ccccc2OCC)CC1 58434475 YMMQOWJFAOGWFU-UHFFFAOYSA-N 316.401 1.678 30 40 DDEB C=CCN(CC=C)C(=O)CNc1cccc(C)c1C(=O)NC 65479508 NLMHWLDRHXFPCZ-UHFFFAOYSA-N 301.390 1.967 30 40 DDEB N#Cc1ncn(CC(=O)N2CCS[C@@H]2c2ccccc2F)n1 14144343 SRSUPGQZKNGEAJ-CQSZACIVSA-N 317.349 1.563 30 40 DDEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)NC(=O)[C@H]12 408973473 BAUBMWOSZAZKIG-MVYVIFSASA-N 317.344 1.693 30 40 DDEB COc1cc(C#N)ccc1OCCCC(=O)N1CC(OC)C1 69738088 VCDQJFZNDOXGLZ-UHFFFAOYSA-N 304.346 1.583 30 40 DDEB C=CCOc1ccccc1CNC(=O)N[C@H]1CC[S@](=O)C1 531886997 YJIGPBHETRKMBF-ZSEKCTLFSA-N 308.403 1.572 30 40 DDEB C=CCN1CCCN(C(=O)CCc2c(C)nn(C)c2C)CC1 72252630 SPRJYCKWFAPFHX-UHFFFAOYSA-N 304.438 1.690 30 40 DDEB C=CCNC(=O)CS(=O)(=O)c1cccc(C(F)(F)F)c1 189362684 SOKXTLHUZNFQSR-UHFFFAOYSA-N 307.293 1.781 30 40 DDEB C=CCN1C(=O)COC2(CCN(Cc3cnn(C)c3)CC2)[C@H]1C 96062236 WGIOSFKRAGXANO-CQSZACIVSA-N 318.421 1.188 30 40 DDEB O=C(NCC#Cc1ccccc1)NC[C@@H]1CC(=O)N(C2CC2)C1 96500337 NFAXPIVULFMMBH-HNNXBMFYSA-N 311.385 1.348 30 40 DDEB COc1ccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1OC 3095543 ZVMHOGGYUSRRSF-NBUZRDOWSA-N 316.309 1.932 30 40 DDEB COc1cccc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1O 3183628 SESIDVXPAWEAJJ-CXUHLZMHSA-N 306.343 1.799 30 40 DDEB C=CCN1C(=O)/C(=C/N[C@@H]2CCC[C@H](C)[C@H]2C)C(=O)NC1=S 20463408 RHJBEELGMSBUPV-SETDMCMXSA-N 321.446 1.714 30 40 DDEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1O 12348905 SXOLNFORTONXNR-CQSZACIVSA-N 313.317 1.409 30 40 DDEB N=C(N/N=C/c1ccccc1O)/C(N)=N/N=C/c1ccccc1O 1678172 SWXSQBCCDCCOBD-LQGKIZFRSA-N 324.344 1.390 30 40 DDEB CN1/C(=N/C(=O)CC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 9419556 FDIUGTMPOYWGLT-WCPWRMLGSA-N 304.437 1.149 30 40 DDEB N#Cc1ccccc1/C=C/C(=O)N1CCN(CC(=O)C2CC2)CC1 71911384 QFUJUMRLZKQFDI-BQYQJAHWSA-N 323.396 1.695 30 40 DDEB C=C[C@H](C)NC(=O)NCc1ccccc1CN1CC[C@H](O)C1 97081451 PYPDCHAWWZXLKI-BBRMVZONSA-N 303.406 1.627 30 40 DDEB Cc1nc(C)n([C@@H]2CCCN(C(=O)c3ccc(C#N)cn3)C2)n1 72271470 IFBGWTBICJQVSC-CQSZACIVSA-N 310.361 1.639 30 40 DDEB CCN1CCN(c2nn(-c3ccc(C)cc3C)nc2C#N)CC1 256048459 TWAUZZNODNAWHV-UHFFFAOYSA-N 310.405 1.898 30 40 DDEB N#Cc1cc(S(=O)(=O)N2CCC[C@@H]2CC(=O)O)ccc1F 71238632 MUYSUQGODJSBPB-SNVBAGLBSA-N 312.322 1.325 30 40 DDEB C=CCc1cc(CNC(=O)[C@H](C)NC(N)=O)cc(OC)c1OC 50860440 GFRFEWBMYMWICI-JTQLQIEISA-N 321.377 1.105 30 40 DDEB Cc1ccc(-c2nnn(CC(=O)N[C@](C)(C#N)C3CC3)n2)cc1 5036345 HBOUNTQIWPGIHD-MRXNPFEDSA-N 310.361 1.457 30 40 DDEB C#CCn1c(=O)c(C(=O)OCC)c(O)c2cnc(SC)nc21 100227163 KVQGSZJXCMQLII-UHFFFAOYSA-N 319.342 1.029 30 40 DDEB CSc1nnc(C)c(=O)n1/N=C/c1ccccc1[N+](=O)[O-] 27525748 CPFAEEOEJFIBQL-NTUHNPAUSA-N 305.319 1.459 30 40 DDEB C#C[C@@H]1CCCN(S(=O)(=O)N2CCCC[C@@H]2C)C1 97373670 QNSHIBCATICIBR-UHFFFAOYSA-N 270.398 1.451 30 40 DDEB C=CCO[C@@H](C)C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1 68756983 YVWJGNGPSXHJPP-DOTOQJQBSA-N 318.417 1.595 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)CC[C@H]3CCCO3)CC2)nc1 71820643 QDZGWJAVADSZML-OAHLLOKOSA-N 314.389 1.561 30 40 DDEB CC(=O)C(C(=O)Nc1nccs1)=C1SC(C(=O)O)S1 62716069 XMTGOULYGJWQFB-UHFFFAOYSA-N 316.385 1.773 30 40 DDEB CN1C(=O)/C(=C/c2cn(CC#N)c3ccccc23)C(=O)NC1=S 409380082 HCFAYOLWBIIVGY-XYOKQWHBSA-N 324.365 1.421 30 40 DDEB C=CCNC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 44848270 HHQPRLUFEZYUGR-UHFFFAOYSA-N 322.430 1.918 30 40 DDEB C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C[C@@](C)(O)[C@@H]1CC[C@@H](C)[C@@H]21 5742609 OJKCRFRTPJLEBQ-YFCCJCQZSA-N 308.374 1.833 30 40 DDEB NC(=S)N/N=C/c1ccc(OC(=O)c2cccnc2)cc1 1465030 AGANAEGZNBAEDP-CAOOACKPSA-N 300.343 1.468 30 40 DDEB O=C(NC/C(O)=N/c1ncn[nH]1)c1ccc(Br)o1 23141937 JXXHGFOOYNTNMZ-UHFFFAOYSA-N 314.099 1.178 30 40 DDEB O=C1C(=O)N(CCO)[C@H](c2cccnc2)/C1=C(\O)c1ccco1 102690734 KPGIQVJUPJLZIA-MNWMYKRDSA-N 314.297 1.089 30 40 DDEB C=C(C)CN1CCC(NC(=O)N2CCC3(CC2)OCCO3)CC1 71879944 SNZAYPFNRMNPTH-UHFFFAOYSA-N 323.437 1.575 30 40 DDEB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)CCC#N)c1C 3329823 XVALCIUOBDRNNX-UHFFFAOYSA-N 305.334 1.363 30 40 DDEB O=C1C[C@H](C(=O)Nc2ccc(F)cc2)C2=C(CCCC2=O)N1 100642923 GVDGGTVDGZEUGZ-NSHDSACASA-N 302.305 1.907 30 40 DDEB CN(Cc1cnccn1)S(=O)(=O)c1ccc(C#N)cc1Cl 96001966 HRXUKYQWBPFDQD-UHFFFAOYSA-N 322.777 1.822 30 40 DDEB CC(=O)N1CCN(CCNc2c(F)cc(C#N)cc2F)CC1 69351656 UVJJYFSQNJRMAB-UHFFFAOYSA-N 308.332 1.412 30 40 DDEB Cc1cnn(CCNC[C@H](O)COc2ccc(C#N)cc2)c1 69976240 ADRXWARQVQDJNZ-HNNXBMFYSA-N 300.362 1.093 30 40 DDEB N#CCc1cccc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)c1 75606326 WHCSRHZZPCSSIM-DLBZAZTESA-N 313.401 1.424 30 40 DDEB C[C@@H]1OCC[C@]1(C)N/C(O)=N/[C@H]1CCCN(c2ncccn2)C1 329764475 VTJPPEKYCZVIFC-XEZPLFJOSA-N 319.409 1.517 30 40 DDEB CN(CC(=O)NCCC#N)Cc1ccc(Br)s1 48236388 MXFCIQIOLPXFBJ-UHFFFAOYSA-N 316.224 1.972 30 40 DDEB N#Cc1nc(NC(=O)[C@@H]2[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@H]2[C@@H]6C[C@H]53)[nH]c1C#N 573150023 IMWRAFXXMDNBAQ-FBSDUYFVSA-N 305.341 1.486 30 40 DDEB C=C(C)CN1CCC(NC(=O)NCCc2cnn(C)c2)CC1 96404529 NMCJPJMBLYDSPP-UHFFFAOYSA-N 305.426 1.302 30 40 DDEB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC#N)C1=O 22428440 BMEMLXGJMXRFBQ-OAHLLOKOSA-N 301.302 1.138 30 40 DDEB CN(CC(=O)Nc1nc2c(s1)CCC2)c1ccc(C#N)cn1 50028520 JFPIIGUJOXEONK-UHFFFAOYSA-N 313.386 1.973 30 40 DDEB C=CCN(CC=C)C(=O)COc1cc(C(=O)O)ccc1[N+](=O)[O-] 7989245 JDXCGNULHRBXSI-UHFFFAOYSA-N 320.301 1.872 30 40 DDEB CN(C)/C=C/C(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-] 4052537 VZKHSJRKJCERIQ-AATRIKPKSA-N 305.334 1.689 30 40 DDEB CCOC(=O)c1ccc(NC(=O)C/C(C)=N/NC(N)=S)cc1 4671847 GODGGGWWQGDSIK-RQZCQDPDSA-N 322.390 1.401 30 40 DDEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(C)c2)C(=O)NC1=S 4723755 MIESUEICTQJBBW-FMIVXFBMSA-N 316.382 1.816 30 40 DDEB COc1cccc(/C=N\OC(=O)Cn2cc([N+](=O)[O-])cn2)c1 17031021 VQOCBDCESQZAFL-UUASQNMZSA-N 304.262 1.377 30 40 DDEB O=S(=O)(CCCF)/N=C(\O)c1cnc([C@H]2CCCO2)s1 89979631 LJSLADYYXZOIGV-MRVPVSSYSA-N 322.383 1.989 30 40 DDEB CC1CC(C(=O)N[C@H]2[C@@H]3CN(C(=O)C#CC(C)(C)C)C[C@@H]32)C1 1579124430 CLPCDFHDXHYXJL-RVZSJEDASA-N 302.418 1.655 30 40 DDEB Cn1cc(C#N)c(NC(=O)N[C@H](CCCO)c2ccccc2)n1 585140016 ASZLQWRFNZWZSS-CQSZACIVSA-N 313.361 1.927 30 40 DDEB C=CCN(Cc1cccs1)C(=O)CN1CC[C@@H](C(N)=O)C1 48041796 MZPOKDKZWKPUIV-GFCCVEGCSA-N 307.419 1.070 30 40 DDEB CCOC(=O)c1c(/N=C\N(C)C)c2cc([N+](=O)[O-])cnc2n1C 15919672 QYWIWLBZTHXNOY-PXNMLYILSA-N 319.321 1.880 30 40 DDEB N#Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)n1 546182790 KCHYOFBZHMIRSC-UHFFFAOYSA-N 306.373 1.559 30 40 DDEB N#Cc1cccc(OCCN2CCN(c3ncccn3)CC2)c1 43117142 ILWPIQSJZBRHBN-UHFFFAOYSA-N 309.373 1.549 30 40 DDEB Cc1nc(CN(C)[C@H]2CCN(C[C@@H](C#N)CCC#N)C2)no1 107142821 GVOKZNKGZQWHCX-KGLIPLIRSA-N 302.382 1.328 30 40 DDEB CCN1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101314848 WAACFZLSKQBQFZ-GHMKZFAXSA-N 324.427 1.417 30 40 DDEB C#CCN(Cc1cccc(Br)c1)S(C)(=O)=O 69595744 GXAVKJNACHTETC-UHFFFAOYSA-N 302.193 1.844 30 40 DDEB C=CCN1CC2=C(C1=O)[C@H](c1ccc(OC)cc1)NC(=O)N2C 4144231 ACVNWPGRZSLGRC-HNNXBMFYSA-N 313.357 1.674 30 40 DDEB C/N=C(/NCC1(O)CCOCC1)N[C@H]1CCc2ccccc2C1 95397519 WIGWLAHXRJPXSA-INIZCTEOSA-N 317.433 1.250 30 40 DDEB C/N=C(\NCCc1cnn(-c2ccccc2)c1)N[C@H](C)COC 95397061 PFDLEXGNTZMWIE-CQSZACIVSA-N 315.421 1.615 30 40 DDEB O=c1c2ccccc2nc(O)n1N=Cc1ccc2c(c1)OCO2 409365732 NWTLRAGRIGSRCH-UHFFFAOYSA-N 309.281 1.713 30 40 DDEB COC(=O)c1ccc(N2C[C@H](C)O[C@H](C3CC3)C2)c(C#N)n1 521395091 IEJNJSMGPDDZFL-BONVTDFDSA-N 301.346 1.744 30 40 DDEB COCC/N=C/c1c(NCCOC)nc2c(C)cccn2c1=O 96517690 MCRQHLOYSCLUAY-GZTJUZNOSA-N 318.377 1.127 30 40 DDEB N#CCCCS(=O)(=O)NCCNc1ccc2ccccc2n1 96421235 BPXSBHGQYZGBIL-UHFFFAOYSA-N 318.402 1.870 30 40 DDEB CCNC(=O)CN/C(=N\[C@H](C)[C@H]1CCCO1)NC1CCCC1 69657807 BDXNRJYYZUHSNL-TZMCWYRMSA-N 310.442 1.168 30 40 DDEB CC(=O)/C(=C\N1CC(=O)NC1=S)C(=O)Nc1ccccc1C 16958365 KLWZXERNIZKRGE-YRNVUSSQSA-N 317.370 1.123 30 40 DDEB O=C(O)[C@@H](Cc1c[nH]cn1)/N=C/c1cccc([N+](=O)[O-])c1O 19118061 KXJXGVOFINYICF-WEAXSSFESA-N 304.262 1.138 30 40 DDEB O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccccc1 1715695 BFCNIOLRCHODJL-UHFFFAOYSA-N 303.295 1.603 30 40 DDEB C[C@@H](S)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 4775704 AENCNASUMGVVEB-MLUIRONXSA-N 301.280 1.686 30 40 DDEB CCOC(=O)COc1cc(/C=N/n2cnnc2)ccc1OC 6954894 XZOCUGHLOLXZSL-REZTVBANSA-N 304.306 1.111 30 40 DDEB C=CCc1c(C)nc(N2CCN(c3ccccn3)CC2)[nH]c1=O 18149004 YWCBXLAFZIZEJD-UHFFFAOYSA-N 311.389 1.528 30 40 DDEB C=CCNC(=O)c1ccc(NC(=O)NC[C@@H]2CCCO2)cc1 48149074 UIUDONIVSHWAFC-AWEZNQCLSA-N 303.362 1.903 30 40 DDEB Cc1nnc(=O)[nH]c1N/N=C/c1cc(Br)ccc1O 9317507 RAZZEFCCZYPJRG-WLRTZDKTSA-N 324.138 1.387 30 40 DDEB CCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)O 100652190 MZUBOXLGCNTCGH-GFCCVEGCSA-N 300.399 1.962 30 40 DDEB CCC(=O)N/C(C)=C1/C(=O)c2ccccc2S(=O)(=O)N1C 9305685 MOBOORKAWRUOPW-LCYFTJDESA-N 308.359 1.261 30 40 DDEB C[C@H]1CC(C)(C)N2C(=O)/C(=N/NC(N)=S)c3cccc1c32 18030435 GZCRHOPBNUVRJV-FTIQFURJSA-N 302.403 1.856 30 40 DDEB N#CCc1ccc(NC(=S)NCCN2CCCC2=O)cc1 225811816 LVASZHKUNZZZEW-UHFFFAOYSA-N 302.403 1.661 30 40 DDEB CN/C(=N/Cc1cccnc1OCCOC)NCc1ccco1 65502940 XCEOHCLACPCTHH-UHFFFAOYSA-N 318.377 1.565 30 40 DDEB CNC(=S)N/N=C\c1cc(Br)c(O)c(OC)c1 12416467 ZOQSUNIWUBOAHK-ACAGNQJTSA-N 318.196 1.591 30 40 DDEB CCOC(=O)C/C(=N\Nc1ccncc1[N+](=O)[O-])C(=O)OCC 16682263 KIUUDUCJZHGEPE-MHWRWJLKSA-N 324.293 1.274 30 40 DDEB Nc1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)cc1 1768682 SLPFHVAXJGXOMS-LZYBPNLTSA-N 319.342 1.310 30 40 DDEB Cc1c(C(N)=O)sc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1C#N 101519200 VXUWEQZIMYXSAE-DTORHVGOSA-N 317.370 1.707 30 40 DDEB COC(=O)[C@H](C#N)[C@@H](C#N)c1cc(OC)c(OC)cc1[N+](=O)[O-] 1706041 ZDGKPCLVNRHIQD-VHSXEESVSA-N 319.273 1.532 30 40 DDEB C=CCNC(=O)[C@H](C)Nc1ccc(NS(=O)(=O)CC)cc1 56198877 DXADYCYKZIISKW-NSHDSACASA-N 311.407 1.551 30 40 DDEB Cn1cc(S(=O)(=O)/N=C(\O)c2cc(Cl)ccc2F)cn1 48519988 LYWHGGZBILMTPX-UHFFFAOYSA-N 317.729 1.906 30 40 DDEB Cc1nc(C)n(C[C@H]2CCCN2c2nnc(C)c(C)c2C#N)n1 69877099 OLSQYWPMKHTBRN-CQSZACIVSA-N 311.393 1.842 30 40 DDEB CCO[C@@H]1C[C@@H]1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 71804252 GLBYAPZKUDWDBM-UONOGXRCSA-N 300.362 1.027 30 40 DDEB Cc1cc(CNc2nccnc2C#N)ccc1S(C)(=O)=O 95413025 KDOOWHLCZVNOSM-UHFFFAOYSA-N 302.359 1.672 30 40 DDEB CC(=O)Oc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409402117 CYTTVPZKZJGZAO-DARAHFNDSA-N 324.336 1.753 30 40 DDEB N#Cc1cccc(C(=O)Nc2cccc(C(=O)NCC(N)=O)c2)c1 32915628 VPEOKXSDPUZMED-UHFFFAOYSA-N 322.324 1.026 30 40 DDEB CN(C)C[C@@H]1CN(/N=C/C=C\c2ccc([N+](=O)[O-])o2)C(=O)O1 17313413 XXUAJSMVGSPMCV-ONDPALKFSA-N 308.294 1.569 30 40 DDEB Cc1c(CN2CCC[C@@H](C)C2)c(O)n(CCCO)c(=O)c1C#N 19973708 MUJKZPAJKGWRAN-GFCCVEGCSA-N 319.405 1.348 30 40 DDEB N#CCCN1CCN([C@H](C(=O)O)c2c[nH]c3ccccc23)CC1 20745403 UDKYOMXEVWOOIU-INIZCTEOSA-N 312.373 1.825 30 40 DDEB CC(C)CN/C(=N/Cc1ccccc1)NCc1nncn1C 78808837 XPAJUPMFGBQSLJ-UHFFFAOYSA-N 300.410 1.707 30 40 DDEB CSCC[C@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 3167822 JPOFLGVHQGUZFX-GOEBONIOSA-N 307.415 1.585 30 40 DDEB C=CCN1C(=O)C[C@H](N2CCN(c3ccc(F)cc3)CC2)C1=O 101163456 WFMPUXPXOISURD-HNNXBMFYSA-N 317.364 1.261 30 40 DDEB Cc1ccccc1CN1CCN(CC(=O)NCCC#N)CC1 27358845 VIYBFZQNGODTDL-UHFFFAOYSA-N 300.406 1.143 30 40 DDEB C=CCNC(=S)NNC(=S)Nc1ccc(OCC)cc1 2177145 WOSQEUQUMVUJCK-UHFFFAOYSA-N 310.448 1.937 30 40 DDEB C=CCn1nnnc1SCCC(=O)NCCc1ccccc1 58394263 PXWBAHYSYUFWDN-UHFFFAOYSA-N 317.418 1.700 30 40 DDEB CCOc1cc(C#N)ccc1OCC(=O)N1CCO[C@@H](C)C1 10906360 CIEYSDIDBLTUTG-LBPRGKRZSA-N 304.346 1.583 30 40 DDEB CCc1noc(CN(C)[C@@H](C(=O)OC)c2cccc(C#N)c2)n1 83170345 YUFJVUITIXTUCB-OAHLLOKOSA-N 314.345 1.850 30 40 DDEB N#Cc1cnc(S[C@@H]2CCN(c3ccccc3)C2=O)nc1N 68044376 VRNJIMXRONDVSW-GFCCVEGCSA-N 311.370 1.828 30 40 DDEB N#CC1(NC(=O)CCN2CCN(c3ccccn3)CC2)CCC1 96427169 UDXMRCXMLGVTDG-UHFFFAOYSA-N 313.405 1.156 30 40 DDEB CCNC(=O)c1cccc(NC(=O)CN(CC)C[C@H](C)C#N)c1 49982495 KJEYTZKXRFEGCN-CYBMUJFWSA-N 316.405 1.856 30 40 DDEB COC(=O)c1ccc(-c2ccc(/C=N/n3nnnc3N)o2)cc1 359379 VFEFDALJAZDHMA-LZYBPNLTSA-N 312.289 1.184 30 40 DDEB O=C(NO)c1ccc(CN(c2cnccn2)c2cnccn2)cc1 1965885737 LXHMTDHBMRZSHJ-UHFFFAOYSA-N 322.328 1.724 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)c3cc(OC)no3)CC[C@H]2C1 1565549003 LDYPLLGLQPPPLP-GXTWGEPZSA-N 321.377 1.032 30 40 DDEB COCCNC(=O)CNc1cc(C#N)c2cc(Cl)ccc2n1 72290327 QSERSZPMSOINGU-UHFFFAOYSA-N 318.764 1.934 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(O)cc1 19923276 XZRSYQCFTDHLTR-OAHLLOKOSA-N 318.373 1.628 30 40 DDEB N#Cc1ccc(NC(=O)NCCCN2CCC[C@H]2C(N)=O)cc1 72271488 PDLUFXRPKRUVIK-AWEZNQCLSA-N 315.377 1.020 30 40 DDEB Cc1c([C@@H](C)NC[C@@H](O)COc2ccc(C#N)cc2)cnn1C 65554446 PJLGDLDCPMMEPL-IUODEOHRSA-N 314.389 1.691 30 40 DDEB Cc1cc(=O)oc2cc(OCC(=O)NCC#N)c(Cl)cc12 65529445 FEFQLNYQJVIXSQ-UHFFFAOYSA-N 306.705 1.773 30 40 DDEB CC/C=C(\C)C(=O)N1CSC[C@@H]1C(=O)/N=C1\NCCS1 96292666 MHRADWDRQXJCDI-WXLQGSQKSA-N 313.448 1.463 30 40 DDEB COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1cccc(O)c1 7644604 YAZLKVVBNYWSOY-UHFFFAOYSA-O 304.282 1.235 30 40 DDEB O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)n1nnnc1N2 18195735 NYOVLIUMZWLABV-CYBMUJFWSA-N 312.289 1.603 30 40 DDEB CCN(CC)/C(N)=N/C[C@@H](C)N1CCN(c2ccccc2)CC1 95948328 AHTYPOVMWVDUNS-MRXNPFEDSA-N 317.481 1.854 30 40 DDEB CN(CCC/N=C(/N)NC1CCC(O)CC1)c1ccccc1 75611908 YVFWTJDXIYONAA-UHFFFAOYSA-N 304.438 1.721 30 40 DDEB Cc1cc(Br)ccc1S(=O)(=O)N(C)CC#N 128965107 HMHARCIEUJCKGR-UHFFFAOYSA-N 303.181 1.902 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 16184407 OEWFLNZAFXFIFF-PDRRPNDTSA-N 315.285 1.719 30 40 DDEB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)OCC#N)cc2)C1 10697724 AFOFNSFSUKGYIQ-GFCCVEGCSA-N 322.386 1.788 30 40 DDEB N#Cc1ccc(N2C[C@@H]3CCN(c4cccnc4C#N)[C@H]3C2)nc1 1889108884 HHCXOPMYIKGWAD-YOEHRIQHSA-N 316.368 1.935 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(Cl)cc3)[C@]12C#N 100118725 CPZDYVHLGPNKQY-YUTCNCBUSA-N 316.748 1.775 30 40 DDEB Nc1ccc(S(=O)(=O)N/N=C\c2ccccc2[N+](=O)[O-])cc1 8581573 WTLVWGZISQYGAK-DHDCSXOGSA-N 320.330 1.489 30 40 DDEB N#Cc1cccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)c1 21056179 MRRXPGNWWPOSBH-UHFFFAOYSA-N 301.327 1.458 30 40 DDEB C[C@H](C#N)CN(C)CC(=O)Nc1c(C#N)cnn1-c1ccccc1 58179305 YVIDGBYRGGBJDK-CYBMUJFWSA-N 322.372 1.774 30 40 DDEB Cc1nc(NC(=O)c2nccnc2N)sc1SCC#N 48310731 QEBSKEVHNYBABV-UHFFFAOYSA-N 306.376 1.692 30 40 DDEB C=CCSc1ccccc1NC(=O)Cn1ccc(=O)[nH]c1=O 12813193 CAWYWMNAVIJVOY-UHFFFAOYSA-N 317.370 1.453 30 40 DDEB Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1C[C@H]1CCCO1 14110410 GOJQRMLJJOQIAL-CYBMUJFWSA-N 313.361 1.630 30 40 DDEB CN1CCN(c2ncccc2C/N=C(/N)N2CCCCC2)CC1 72272540 LBSXOWUATHKNBK-UHFFFAOYSA-N 316.453 1.134 30 40 DDEB C#CCNC(=O)C(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1 72291022 OIKXPFRVBBELPG-UHFFFAOYSA-N 312.329 1.548 30 40 DDEB CCOCCC/N=C(/NC[C@@H]1CCCO1)N[C@H](C)COC 73579207 XODFHSVWJICIFC-KGLIPLIRSA-N 301.431 1.162 30 40 DDEB C=CCNC(=O)c1ccc(Cl)c(N(C)S(C)(=O)=O)c1 225972548 MCOBBDIGUAEBIT-UHFFFAOYSA-N 302.783 1.652 30 40 DDEB CN(C)/C(=N/C[C@H]1CCCCS1(=O)=O)NCc1ccccc1 195559386 WWALODHKSVMTTL-OAHLLOKOSA-N 323.462 1.661 30 40 DDEB C=CCNC(=O)[C@H]1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1 96101438 SGVNDHLSVSUMHA-VIFPVBQESA-N 316.283 1.101 30 40 DDEB N#Cc1ccc(CN2CCO[C@@H](C(=O)N3CCCCC3)C2)cc1 1888900991 WQDITQBXUGHCIB-QGZVFWFLSA-N 313.401 1.772 30 40 DDEB CSc1ncc(C#N)c(N2CC[C@@H](C(=O)NC(C)(C)C)C2)n1 1889068111 PQHGIPIJQJRVGA-SNVBAGLBSA-N 319.434 1.811 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@H]1c1cccs1 4626063 KPFIDEQPBSSMSM-ZDUSSCGKSA-N 317.370 1.998 30 40 DDEB C#CCOc1ccc(F)cc1NC(=O)NCc1nccn1C 96435297 OENVVBBSXQIUNU-UHFFFAOYSA-N 302.309 1.893 30 40 DDEB C=CCNC(=S)N/N=C1/C(=O)N(C(C)C)c2ccccc21 109355170 XMQCJJOLAGCXAB-GHRIWEEISA-N 302.403 1.796 30 40 DDEB Cc1nnc(=O)[nH]c1N/N=C/c1cccc(Br)c1 3946903 NRAJRTSQVBIMHD-AWNIVKPZSA-N 308.139 1.682 30 40 DDEB Cc1nc(C(=O)N(CCN(C)C)Cc2ccccn2)ccc1C#N 71885757 NTJKAUCBOPKKMB-UHFFFAOYSA-N 323.400 1.861 30 40 DDEB N/N=C(/Cc1nnc(-c2ccccc2N)nc1O)c1ccccc1 96935800 HTNYKZYBUHCZOP-STZFKDTASA-N 320.356 1.732 30 40 DDEB N#Cc1c(NC(=O)CSc2cn[nH]n2)sc2c1CCC2 95471369 VYCNDBQQRAOWAO-UHFFFAOYSA-N 305.388 1.957 30 40 DDEB N#CCCCS(=O)(=O)NCCc1cc(C(F)(F)F)ccn1 339031790 HDPMIPJFVFLBPW-UHFFFAOYSA-N 321.324 1.866 30 40 DDEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1ccnnc1)C2 96039641 ADSGCXOHBUNGIC-NVXWUHKLSA-N 317.389 1.691 30 40 DDEB C#CCN1CCN(C(=O)[C@@H](C)CC(=O)c2cccc(F)c2)CC1 96426505 OBQFYTRJDBYDEM-AWEZNQCLSA-N 316.376 1.812 30 40 DDEB C=C(C)CN(CC)C(=O)CN1C(=O)N[C@@](C)(c2ccco2)C1=O 30343105 QFPBDJJHJBHQDI-INIZCTEOSA-N 319.361 1.471 30 40 DDEB Cc1cccc(C(=O)[C@H](C#N)C(=O)NC[C@@H]2CCCO2)c1C 103502313 JHEUDYLHWXMPRO-ZFWWWQNUSA-N 300.358 1.921 30 40 DDEB CC(=O)N1CCN([C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1 35240301 HOKCPKRAOAXRAE-LBPRGKRZSA-N 300.362 1.049 30 40 DDEB C[C@H]1[C@]2(O)C[C@H](c3ccccc3)C(C#N)(C#N)[C@]1(C#N)C(=O)N2 101010815 CDQRUXMHJJPZRU-HQQPKKBNSA-N 306.325 1.172 30 40 DDEB S=C(NCCN1CCOCC1)NN=C1CCCCCCC1 38379273 KRNPPOIGIPQNNB-UHFFFAOYSA-N 312.483 1.883 30 40 DDEB CC1=C/C(=N\Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 6673657 WDAWGJGTGUSAJH-ZROIWOOFSA-N 310.335 1.750 30 40 DDEB CN(C)[C@H](C/N=C(/N)NCCc1ccccn1)c1ccco1 69617343 JDRIRPXYCPHXMK-CQSZACIVSA-N 301.394 1.424 30 40 DDEB Cc1csc(N2CCN(CC(=O)N(C)CCC#N)C[C@@H]2C)n1 69871313 DYRMJGQQXNIKJC-ZDUSSCGKSA-N 321.450 1.334 30 40 DDEB Cn1c(SCc2ccccc2C#N)nnc1-c1nonc1N 9667277 DEVZHZLDQNKGDZ-UHFFFAOYSA-N 313.346 1.611 30 40 DDEB C#CCCCNC(=O)c1cc(N2C[C@@H](C)O[C@H](C)C2)ccn1 194769669 DZYBFLBIAHNMOK-ZIAGYGMSSA-N 301.390 1.838 30 40 DDEB CCN(CC)[C@@H]1CCN(C(=O)NC2CCN(CC#N)CC2)C1 95404603 UYOXRTWDPUQBDK-OAHLLOKOSA-N 307.442 1.100 30 40 DDEB C/N=C(/NCCS(=O)(=O)c1ccccc1)N1CCC(C)CC1 95959573 LTSKPFDKXMDFQN-UHFFFAOYSA-N 323.462 1.768 30 40 DDEB CCCS(=O)(=O)NC1CCN(c2ncccc2C#N)CC1 40083214 JYXHFOAXBOJJMB-UHFFFAOYSA-N 308.407 1.251 30 40 DDEB C=CCNC(=O)CCCCCn1c(=O)[nH]c2ccccc2c1=O 2952012 PURYDXIHEIUFKT-UHFFFAOYSA-N 315.373 1.552 30 40 DDEB CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)SCC1=O 803061 QUKLHBTTZLNFMI-UHFFFAOYSA-N 321.354 1.516 30 40 DDEB C=CCn1nnnc1SCC(=O)NC(=O)Nc1ccccc1 52895777 CXXSPCFYUPWBIT-UHFFFAOYSA-N 318.362 1.300 30 40 DDEB CNC(=O)c1nn(Cc2ccccc2C#N)c(=O)c2ccccc12 25044918 PCKJQPOIVWXZFN-UHFFFAOYSA-N 318.336 1.676 30 40 DDEB C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C 12756575 KRJMOXBYCCJUMV-UHFFFAOYSA-N 308.359 1.494 30 40 DDEB Cc1occc1-c1nnc(SCC(=O)N(C)CCC#N)n1N 3448818 PQISBQDPSTULBA-UHFFFAOYSA-N 320.378 1.025 30 40 DDEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCCCO 12928679 RURCYMOGBSJUGE-JTQLQIEISA-N 300.318 1.204 30 40 DDEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 4083989 PBKYDIDYECMRHV-CYBMUJFWSA-N 317.301 1.952 30 40 DDEB COC(=O)/C=C1/S/C(=N/N=C/c2ccc(F)cc2)NC1=O 5241659 BPXGUXDNZBRNRS-NNGXMHFZSA-N 307.306 1.436 30 40 DDEB COc1ccccc1CN/C(N)=N/C[C@H](O)c1cccc(F)c1 72272529 CYZAENLVZAINNA-HNNXBMFYSA-N 317.364 1.972 30 40 DDEB CCNC(=O)CN/C(=N\[C@H](C)[C@@H]1CCCO1)NC1CCCC1 69657803 BDXNRJYYZUHSNL-OCCSQVGLSA-N 310.442 1.168 30 40 DDEB CCn1cc(S(=O)(=O)Nc2cc(N(C)C)ccc2C#N)cn1 89309917 VIHWOSQSNQDFNP-UHFFFAOYSA-N 319.390 1.641 30 40 DDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(C(=O)NC)cc1 40116173 SJWZXXCZFDQVRL-UHFFFAOYSA-N 313.379 1.039 30 40 DDEB COc1cc([N+](=O)[O-])c2nc(/C=N\NC(N)=S)ccc2c1 17425034 APLLVNZIAHRDGI-NSIKDUERSA-N 305.319 1.319 30 40 DDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1)OC 813447 WHMVNHGAPUXJOT-AWEZNQCLSA-N 323.320 1.729 30 40 DDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1cccnc1)CCO2 107720820 PLZMGJGIPUDESJ-KFWWJZLASA-N 324.402 1.205 30 40 DDEB Cc1nnc(N/N=C(\C(=O)c2ccccc2)c2ccccc2)n1N 100386041 ZIEOBAVFQVZMQY-HKWRFOASSA-N 320.356 1.999 30 40 DDEB CSc1nc2nc(C)c(C/C(O)=N/c3ncn[nH]3)c(C)n2n1 26258525 VLTZLQCQYAWTEJ-UHFFFAOYSA-N 318.366 1.412 30 40 DDEB CCCNC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 3285606 MTQFALKAUZDTBJ-UHFFFAOYSA-N 303.318 1.222 30 40 DDEB CC/N=C(/NCC)NCCN1CCN(Cc2ccccc2)CC1 58159583 QLIIGEOBTDQMNP-UHFFFAOYSA-N 317.481 1.379 30 40 DDEB COCCCNc1nc2ccccc2nc1[C@H](C#N)C(=O)OC 29161948 FUENRQSARYNPDO-NSHDSACASA-N 314.345 1.858 30 40 DDEB N#Cc1cnc(SCC(=O)Nc2ccc(F)cc2F)nc1N 4935425 RTJOHFHKQQCLNA-UHFFFAOYSA-N 321.312 1.939 30 40 DDEB Cn1cc([C@](C)(O)CNc2ccc([N+](=O)[O-])cc2C#N)cn1 72294827 VTHOYUQARIGFOC-CQSZACIVSA-N 301.306 1.520 30 40 DDEB CC/N=C1\NC(=O)[C@H](CC(=O)NCCc2ccccc2)S1 7736107 UKPUDVJFEDHXIW-LBPRGKRZSA-N 305.403 1.343 30 40 DDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)[C@@H](C)C2(C)CC2)CC1 91590719 IQSVDOVYUGGYPF-JKSUJKDBSA-N 320.481 1.799 30 40 DDEB C#CCCCCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)N1CCOCC1 190095421 YISVPXYEJLKAFU-HOTGVXAUSA-N 318.417 1.347 30 40 DDEB COCc1cc(C)n(-c2nc(Cl)ncc2F)c(=O)c1C#N 96191234 QYYOIIQTTXBONL-UHFFFAOYSA-N 308.700 1.747 30 40 DDEB C=CCO[C@@H](C)C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1 71863737 NBXVSJLBVIBLKK-DOTOQJQBSA-N 318.417 1.455 30 40 DDEB C=CCn1c(C)cn2c3c(=O)n(C/C=C/C)c(=O)n(C)c3nc12 11692429 NAXGZFQYMWLTEU-FNORWQNLSA-N 313.361 1.220 30 40 DDEB C=CCNC(=O)[C@@H](C)Nc1ccc(NS(=O)(=O)CC)cc1 56198879 DXADYCYKZIISKW-LLVKDONJSA-N 311.407 1.551 30 40 DDEB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[N+]23CCN(CC2)CC3)c1C 12546242 ZVWOZLYROYRCKN-ZDUSSCGKSA-O 320.413 1.135 30 40 DDEB C[C@@H](C#N)CN(C)C(=O)CCNC(=O)c1ccc(F)cc1F 45852138 QDKBQTJGBZCZDI-JTQLQIEISA-N 309.316 1.703 30 40 DDEB CCOc1cc(-c2nc3n(c(=O)c2C#N)CCS3)ccc1O 5271402 UBADNNNBEWLHLZ-UHFFFAOYSA-N 315.354 1.992 30 40 DDEB N#Cc1cccnc1N1CC(S(=O)(=O)Nc2ccccc2)C1 96005007 DOZOVHYXEINGCI-UHFFFAOYSA-N 314.370 1.584 30 40 DDEB C=CCNS(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1 15435935 OXELYSPRXLVYDD-UHFFFAOYSA-N 317.370 1.798 30 40 DDEB C[C@H]1CCc2c(sc(NC(=O)C(=O)NCCCO)c2C#N)C1 20100207 JIYVTKGEYPMGPY-VIFPVBQESA-N 321.402 1.182 30 40 DDEB C[C@H](NC[C@H](O)COc1ccc(C#N)cc1)[C@H](C)n1cccn1 69966547 HLMJRHHCGBOFDG-DZKIICNBSA-N 314.389 1.734 30 40 DDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCCCC 408708680 KONCBQIVQUBKKM-UHFFFAOYSA-N 317.389 1.847 30 40 DDEB N#CCC(=O)NC[C@@H](O)COc1cccc(Cl)c1Cl 184477355 ZDNBWMSBZVCPMV-MRVPVSSYSA-N 303.145 1.763 30 40 DDEB N#Cc1ccc(OC2CN(C(=O)CC[C@H]3CCOC3)C2)cc1 130663472 NGTAZJYTJYQCMQ-AWEZNQCLSA-N 300.358 1.965 30 40 DDEB CCNC(=O)c1cccc(NC(=O)CN(CC)C[C@@H](C)C#N)c1 49982494 KJEYTZKXRFEGCN-ZDUSSCGKSA-N 316.405 1.856 30 40 DDEB C=CCC(=O)N1C[C@H](OCc2ccncc2)[C@H]2OCCC[C@H]21 96040949 LDFSFOFRPNBPJF-VYDXJSESSA-N 302.374 1.933 30 40 DDEB COc1ccc(N/C(N)=N\c2nc(=O)c(CC#N)c(C)[nH]2)cc1 20503572 YJTMNLSMFWLPKX-UHFFFAOYSA-N 312.333 1.211 30 40 DDEB N#Cc1cccc(S(=O)(=O)N(C[C@@H]2CCOC2)C2CC2)c1 32469181 JHLVEYUCWGKZTE-ZDUSSCGKSA-N 306.387 1.748 30 40 DDEB CN1C(=O)[C@H]2SC(=NNc3ccccc3)S[C@@H]1C(=O)N2C 1558233 VYVAFSCPCUEYGO-VXGBXAGGSA-N 322.415 1.432 30 40 DDEB C=CCn1nnc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)n1 10148843 QHINXZNKVWMOST-VOTSOKGWSA-N 300.278 1.419 30 40 DDEB N#Cc1ccc([C@H](O)CSc2n[nH]c(=O)n2C2CC2)cc1 24764630 HELWXWXZLJXJDC-GFCCVEGCSA-N 302.359 1.604 30 40 DDEB O=C(NCC#Cc1ccccc1)[C@@H]1CCCN(c2ncccn2)C1 44577625 SUOOQHXDOBBYSA-QGZVFWFLSA-N 320.396 1.861 30 40 DDEB CN(C)C(=O)[C@H]1CCCN(C(=O)CNc2ccc(C#N)cc2)C1 58308085 SCPDLVCNBKLBQR-AWEZNQCLSA-N 314.389 1.297 30 40 DDEB COc1ccccc1/C(O)=N/S(=O)(=O)c1c(C)nn(C)c1C 48533362 VFGMYWKNVJVVJI-UHFFFAOYSA-N 323.374 1.739 30 40 DDEB CC(C)Oc1ccc(/C(O)=N/S(=O)(=O)c2cccnc2)cn1 48533306 UYZMHXCYRJGPOM-UHFFFAOYSA-N 321.358 1.957 30 40 DDEB C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(C#N)cc1)CS2 12923915 WXPPGQASFZFEFJ-IUODEOHRSA-N 301.371 1.951 30 40 DDEB C/N=C1\S[C@H](CC(=O)Nc2ccccc2OC)C(=O)N1C 13452627 BQLMIXRGGPNMEV-PHIZWAGYSA-N 307.375 1.583 30 40 DDEB CCN(CCC#N)S(=O)(=O)c1cccc(S(C)(=O)=O)c1 65626875 QNIXPQFKWJGGHF-UHFFFAOYSA-N 316.404 1.014 30 40 DDEB CC1(C)CN(CC(=O)NCC#N)CCN1Cc1ccccc1 66539496 LYQZSJIDXXRWGJ-UHFFFAOYSA-N 300.406 1.223 30 40 DDEB Cc1nnc2n1CCN(CC(=O)N(C)C1(C#N)CCCCC1)C2 69528284 OLICXUYITNWJPY-UHFFFAOYSA-N 316.409 1.087 30 40 DDEB CC(C)N1CCC(O)(CNC(=O)Nc2cccc(C#N)c2)CC1 84597478 GVZPTIWGLAMPLP-UHFFFAOYSA-N 316.405 1.915 30 40 DDEB CC/N=C(/NCCC1CCN(C(C)=O)CC1)NCc1ccco1 97021906 MNWJRWSOGCCRRK-UHFFFAOYSA-N 320.437 1.983 30 40 DDEB COCC/N=C(/NCc1ccc(Cl)nc1)N[C@H](C)COC 74577725 AFQCBKIGDKWSEE-LLVKDONJSA-N 314.817 1.452 30 40 DDEB C/N=C(/NCc1nc(C)cs1)N[C@@H]1CCN(C(=O)C(C)C)C1 97229932 ALFVXTQOEQXRFZ-GFCCVEGCSA-N 323.466 1.373 30 40 DDEB COc1cc(Br)c(/C=N/NC(N)=S)cc1OC 13747520 YBZYEVUULJYREI-WLRTZDKTSA-N 318.196 1.633 30 40 DDEB C=CCOC[C@@H]1C[C@H]2OCCN(C(=O)Cc3nc(C)no3)[C@@H]2C1 1565553756 IPLNKAIZDMZZGL-BFHYXJOUSA-N 321.377 1.129 30 40 DDEB CCc1nnc(N/N=C/c2cccc(Br)c2)n1N 15081732 BJICLWQLWZHJBK-VGOFMYFVSA-N 309.171 1.763 30 40 DDEB C[C@H](NC(=O)NCCNc1cnccn1)c1ccc(C#N)cc1 47009207 NYYAASWSRTWYDR-LBPRGKRZSA-N 310.361 1.821 30 40 DDEB CC(/C=N\NC(=S)SCc1ccccc1)=N/NC(=N)N 104191989 LDEMRUZJXFCTQM-MVVLNPSNSA-N 308.436 1.639 30 40 DDEB C=CCn1c(S[C@@H](C(=O)NC(N)=O)C(C)C)nnc1C1CC1 12684651 PEFMSAWLGZHYOP-SNVBAGLBSA-N 323.422 1.653 30 40 DDEB N#Cc1c(Cl)nsc1N1CCN(c2ncccn2)CC1 44944559 GWZMNIXYZCYZQS-UHFFFAOYSA-N 306.782 1.785 30 40 DDEB C[C@](O)(CNS(=O)(=O)c1ccc(F)c(C#N)c1)c1ccco1 95433236 VHUMJIZDZNFHSU-AWEZNQCLSA-N 324.333 1.476 30 40 DDEB C[C@@H](C#N)CN(C)C(=O)NCc1cccnc1N1CCOCC1 45968564 OIGSYIXZAZNKFQ-ZDUSSCGKSA-N 317.393 1.219 30 40 DDEB NS(=O)(=O)c1ccc(NN=C2C3CC4CC(C3)CC2C4)nc1 46098081 NUUIXAZJJOJEQP-UHFFFAOYSA-N 320.418 1.953 30 40 DDEB O=C1CCc2cc(S(=O)(=O)OCC(F)(F)F)ccc2N1 48326373 DRGUGWLHSDPGGP-UHFFFAOYSA-N 309.265 1.839 30 40 DDEB CCCC/N=C(/NCCN1CCOCC1)NCc1cccnc1 73361936 MIASWTOOWJKIPT-UHFFFAOYSA-N 319.453 1.249 30 40 DDEB CCOC(=O)CCCCN1CCN(c2cc(C#N)ccn2)CC1 96417403 RCMFVHRROVTOOP-UHFFFAOYSA-N 316.405 1.809 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)CNc1ccc(C(N)=O)c(C)c1 88533182 YQKKLZSPBLNBBW-NSHDSACASA-N 302.378 1.514 30 40 DDEB N#Cc1ccc(N2CC[C@@H](COc3ccc4nccn4n3)C2)cn1 2087035484 IXNSAZJLIKMUCC-CYBMUJFWSA-N 320.356 1.901 30 40 DDEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(C)CC2)n1 20814508 DVWDLVUSGSYDPH-UHFFFAOYSA-N 304.419 1.436 30 40 DDEB N#Cc1ccc(N2CCCN(C(=O)c3ccccn3)CC2)nc1 57140707 YVRWZIYSSUWWTD-UHFFFAOYSA-N 307.357 1.701 30 40 DDEB CN(CCN1C(=O)NC(C)(C)C1=O)Cc1cccc(C#N)c1 26331424 OOXAIXIQEZZZAO-UHFFFAOYSA-N 300.362 1.320 30 40 DDEB O=C(Oc1ccc(/C=N/Nc2nnn[nH]2)cc1)c1cccs1 4761489 MGFLSCSERFWYQH-RIYZIHGNSA-N 314.330 1.926 30 40 DDEB C=CCNC(=O)NC(=O)Cn1nnc(-c2ccccc2Cl)n1 6848035 YDPUVGGWLYUKES-UHFFFAOYSA-N 320.740 1.005 30 40 DDEB N#Cc1ccccc1OCCN1c2ccccc2C[C@H]1C(N)=O 69507984 LEPRDCRMONEUJI-INIZCTEOSA-N 307.353 1.854 30 40 DDEB Cc1ncsc1CCn1c(=O)c(C#N)cn(C2CC2)c1=O 71915113 PCGUQAUDWSFRSJ-UHFFFAOYSA-N 302.359 1.224 30 40 DDEB C=CCNC(=O)NC(=O)CN1CCSC[C@@H]1c1ccccc1 72286226 XNZOFUYPPJFLOA-CQSZACIVSA-N 319.430 1.788 30 40 DDEB CC(C)N1CCCC[C@H]1C(=O)N1CCN(C2CC2)[C@H](C#N)C1 95401015 IQSHRGAKYYXLMN-CVEARBPZSA-N 304.438 1.448 30 40 DDEB O=C(CSCc1ccccc1)NCC#CCN1CCOCC1 75164852 RXMPXANAMJIZSA-UHFFFAOYSA-N 318.442 1.372 30 40 DDEB COc1ccc(Br)cc1/C=N\Nc1nncn1N 16226527 NOFJXRPIQIBXCM-ACAGNQJTSA-N 311.143 1.209 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H]1CN1CCOCC1 160404675 YPHOVAQXXXMVDT-OAHLLOKOSA-N 316.361 1.767 30 40 DDEB CCN=c1cc(C)nc(N2CCN(c3cc(C#N)ccn3)CC2)[nH]1 1888850455 VIVCFFLLSYKKSX-UHFFFAOYSA-N 323.404 1.232 30 40 DDEB N#Cc1cn(C2CC2)c(=O)n(Cc2cccc(F)c2F)c1=O 31458266 YJGKBRQEKXREBE-UHFFFAOYSA-N 303.268 1.543 30 40 DDEB Cc1nnc(NCCC(=O)N2C[C@H](C)O[C@@H](C)C2)c(C#N)c1C 52445458 SWXOWVNLZWKQEK-QWRGUYRKSA-N 317.393 1.403 30 40 DDEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1ccccc1 4078517 MJVVGYPTALETFP-IFUGULHKSA-N 313.353 1.942 30 40 DDEB C=CCN1C(=O)N=C(O)/C(=C/NCCN2CCCCC2)C1=O 36174249 BKBMVUWETXOJTB-QXMHVHEDSA-N 306.366 1.051 30 40 DDEB CC[C@H]1CN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)CCO1 46355487 KAPUNJCICDBJPP-ZDUSSCGKSA-N 317.389 1.433 30 40 DDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccccc1C(F)(F)F 6158415 HPEIAFFUKVUJOK-UHFFFAOYSA-N 323.292 1.967 30 40 DDEB C=CCNC(=O)NC(=O)CSc1nnc(C2CC2)n1C1CC1 5400415 LQTTWJAXSJQDCY-UHFFFAOYSA-N 321.406 1.594 30 40 DDEB C[C@H]1CN(c2ncccc2C#N)CCN1c1ccc2nncn2n1 69538739 MZIAXWJZUMTOMC-LBPRGKRZSA-N 320.360 1.106 30 40 DDEB C#CCN1CCC(C(=O)N2CCC[C@H](N3CCCC3)C2)CC1 69918687 JXIWAYIKYJYFNC-KRWDZBQOSA-N 303.450 1.418 30 40 DDEB C[C@H]1Cc2cc(S(=O)(=O)N(C)CC#N)cc(Cl)c2O1 95939305 VZQNTBHTCJXMFT-QMMMGPOBSA-N 300.767 1.807 30 40 DDEB O=C(O)COc1ccc(/C=N\N2C(=O)CSC2=S)cc1 409339638 XLZHVCBWXKHLPV-ACAGNQJTSA-N 310.356 1.344 30 40 DDEB O=C(O)c1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2)cc1 36610850 IBUXOPPPMYQPAJ-OQLLNIDSSA-N 320.326 1.403 30 40 DDEB CS(=O)(=O)/N=C(\O)c1ccc(Cn2cc(Cl)cn2)o1 79101904 XJQCLEZLMUOYPW-UHFFFAOYSA-N 303.727 1.442 30 40 DDEB C=CCNC(=O)[C@H](C)Nc1cccc(N2CCCNC2=O)c1 96437265 QVGQIJQNXCYXNH-LBPRGKRZSA-N 302.378 1.709 30 40 DDEB N#Cc1ccc(OC(=O)c2cccc(-n3cnnn3)c2)cc1F 66804539 OPXRIXMSKSFFMI-UHFFFAOYSA-N 309.260 1.892 30 40 DDEB CC(C)Oc1nnc(SCC(=O)N(C)CCC#N)s1 49422753 VFMUKBVWFUMFKQ-UHFFFAOYSA-N 300.409 1.789 30 40 DDEB O=S1(=O)CC[C@@H](N/N=C/c2ccc(Br)cc2)C1 6471916 FGUFCYYJFVKMFM-ZTFCMROMSA-N 317.208 1.560 30 40 DDEB C#CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 18837885 LCPAFEIUFKHYPA-UHFFFAOYSA-N 320.395 1.912 30 40 DDEB N#CC1(NC(=O)CN2CCC3(CC2)OCCO3)CCCCCC1 26938288 MPNGYXAUCBFHSK-UHFFFAOYSA-N 321.421 1.558 30 40 DDEB C[C@H](C#N)CN(C)C(=O)/C=C/c1ccc(OCC(N)=O)cc1 58295676 SCGIYZDKZSUHPS-FZKGZDJFSA-N 301.346 1.182 30 40 DDEB COc1c2c(cc3c1[C@H](C#CC(C)(C)O)[N+](C)(C)CC3)OCO2 8879453 IJGOOJXBQTUMDB-ZDUSSCGKSA-N 318.393 1.872 30 40 DDEB biogenic CNC(=O)C1CCN(CCC(=O)Nc2ccc(C#N)cc2)CC1 12737431 BJZVIXZLWQBGJX-UHFFFAOYSA-N 314.389 1.345 30 40 DDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)c2cccnc2)[C@H]1SC 62716341 JYUHFPGJCOHWHV-OAHLLOKOSA-N 320.370 1.587 30 40 DDEB CC(C)NC(=O)N1CCC[C@@H](C(=O)N(C)C2(C#N)CCC2)C1 65495759 NPFCAUOVRPYWQZ-CYBMUJFWSA-N 306.410 1.721 30 40 DDEB N#Cc1cccc(S(=O)(=O)N[C@@H](CO)Cc2ccccc2)c1 97097531 LBVDYKKQTOQFBI-OAHLLOKOSA-N 316.382 1.440 30 40 DDEB C=CCOC[C@@H]1CCC[C@@]12CN(S(=O)(=O)CC)CCO2 96051895 ADYKODAVFVPWOQ-UONOGXRCSA-N 303.424 1.410 30 40 DDEB Cc1cc(C#N)ccc1C(=O)NC[C@H]1CCCCN1CCO 331296958 CXIDGHUGWCIFEJ-OAHLLOKOSA-N 301.390 1.443 30 40 DDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1C#N 548233312 PMCSVGMQIIHSGC-UHFFFAOYSA-N 314.750 1.473 30 40 DDEB O=[N+]([O-])c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 2462063 ACGXVHJPOSRLEF-ZJUUUORDSA-N 313.360 1.084 30 40 DDEB N#Cc1cnc(N2CCO[C@@H](C(=O)NC3CC3)C2)c(Cl)c1 1889070501 PGPPPEFXWUKXAC-GFCCVEGCSA-N 306.753 1.090 30 40 DDEB Cc1cncnc1N1C[C@H]2CN(c3cccnc3C#N)C[C@@H]2C1 1889089523 VOIRIFFCIFTRBJ-ZIAGYGMSSA-N 306.373 1.624 30 40 DDEB C=CCN1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)NC1=S 87533 VXMGPKBTOCZHBY-XYOKQWHBSA-N 311.366 1.981 30 40 DDEB COC(=O)C1(NC(=O)COc2ccc(C#N)cc2)CCCCC1 25169279 FKEXGDASABCTHM-UHFFFAOYSA-N 316.357 1.929 30 40 DDEB CCOc1cc([C@H]2NC(=S)N(N)C(C)=C2C(C)=O)ccc1O 107667745 HHQLLGPTUMJRAE-CQSZACIVSA-N 321.402 1.759 30 40 DDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 100848401 OTFWKPXMHCCKRR-PPKRYTBKSA-N 310.400 1.308 30 40 DDEB C[C@H](C#N)CN(C)C(=O)[C@@H]1CCCCN1C(=O)c1ccco1 58307014 QNHIAQTUCOOTGM-OLZOCXBDSA-N 303.362 1.892 30 40 DDEB CS(=O)(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2C#N)CC1 12731841 ZBQXNSZMNHFBEW-UHFFFAOYSA-N 324.362 1.302 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)CC2(CCCCC2)C1=O 7046849 NKRMFKUULXZULX-MRXNPFEDSA-N 319.405 1.750 30 40 DDEB COCCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccc(C#N)cc1 69567546 TVCBKGQESUOXMJ-DZGCQCFKSA-N 302.330 1.569 30 40 DDEB CC(=O)c1ccc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)cc1 95944058 HHDHHIFNILBADU-CQSZACIVSA-N 308.359 1.192 30 40 DDEB N#Cc1cc(CN2CCC(CS(N)(=O)=O)CC2)ccc1F 89992298 SBLNAYQUMJIPBG-UHFFFAOYSA-N 311.382 1.198 30 40 DDEB CN/C(=N\Cc1ccc(C2CC2)cc1)NCCN1CCOCC1 191161532 CSEUVAYECINLDQ-UHFFFAOYSA-N 316.449 1.561 30 40 DDEB N#Cc1cccc(C(=O)N2CC[C@H]3[C@H]2CCN3c2ncccn2)c1 96184826 JYPIZNUSFCATEO-CVEARBPZSA-N 319.368 1.842 30 40 DDEB Cc1nc2ccccc2n(CCCNc2nccnc2C#N)c1=O 96499883 CGJNCLZDOBBQIW-UHFFFAOYSA-N 320.356 1.869 30 40 DDEB CC[C@H](C#N)NC(=O)c1cccc(N2CCCS2(=O)=O)c1 58380277 TWMNYLGHWXNKAK-GFCCVEGCSA-N 307.375 1.258 30 40 DDEB Cn1nc2c(c1CNS(=O)(=O)c1ccc(C#N)cc1)CCC2 225819230 XKVHWVHIUHNMHC-UHFFFAOYSA-N 316.386 1.259 30 40 DDEB N#Cc1ccnc(N2CCC(Oc3ccn4nccc4n3)CC2)n1 2298070649 OGKWRKCAOKWFKS-UHFFFAOYSA-N 321.344 1.439 30 40 DDEB CC(C)c1nccn1CC(=O)N1CCN([C@H](C#N)C(C)C)CC1 97053383 VJECKAUWTFSWGD-OAHLLOKOSA-N 317.437 1.699 30 40 DDEB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1cccc(C#N)c1 24675389 JDBIPDFUGAOISM-AWEZNQCLSA-N 321.402 1.102 30 40 DDEB Cc1cc(C)c2c(c1)/C(=N/N[C@]1(C)CCS(=O)(=O)C1)C(O)=N2 43961522 GNHYXUFSTJIHFE-OAHLLOKOSA-N 321.402 1.776 30 40 DDEB C/N=C(/N)SCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 29497503 OAZHHSFUNUWVEX-VIFPVBQESA-N 306.391 1.428 30 40 DDEB CC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)[C@@H]2C[C@H]2C)cc1 48491746 YAFZUUIKUWDDPQ-NOZJJQNGSA-N 310.375 1.624 30 40 DDEB C=CCNC(=O)CSc1nnnn1-c1cccc(OC)c1 5016330 WFFZBHDCRBIQJK-UHFFFAOYSA-N 305.363 1.065 30 40 DDEB N#Cc1ccc(CNC(=O)NCCc2cccc(C(N)=O)c2)cc1 71924622 FCASANQBGCTFCC-UHFFFAOYSA-N 322.368 1.699 30 40 DDEB CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)NCc1ccc(C#N)cc1F 78555858 HCQIPDFPBKIMKD-GHMZBOCLSA-N 320.368 1.800 30 40 DDEB C=CCOC(=O)CN1CCC2(CC1)NC(=O)c1ccccc1O2 72347640 RULHPFGTWNGWCG-UHFFFAOYSA-N 316.357 1.330 30 40 DDEB C=CCNC(=O)CN1C=Cc2cc(OC)c(OC)cc2CC1=O 96221417 GUBBFBQTYKJRDS-UHFFFAOYSA-N 316.357 1.361 30 40 DDEB biogenic N#Cc1ccc(NC(=O)N2CCC(CS(N)(=O)=O)CC2)cc1 75583674 DOSKQIFKPYXBJQ-UHFFFAOYSA-N 322.390 1.091 30 40 DDEB C/C=C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N/NC(N)=S 17222922 OTWWVVZYHILMOL-JTYLTTRESA-N 323.262 1.998 30 40 DDEB C[C@@H](NC(=O)NCCN1CCOCC1)c1ccc(C#N)cc1 31106859 ZUSOMGAKISVTLR-CYBMUJFWSA-N 302.378 1.251 30 40 DDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2ccoc2)CC1 40512074 YBRZGUKATGKINR-UHFFFAOYSA-N 312.329 1.979 30 40 DDEB O=C1O[C@@H](CN2CCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1 4722206 HLKJBTYCFCJCMQ-ODYDIQAQSA-N 308.294 1.438 30 40 DDEB C[C@H]1Oc2ccccc2N(CC/C(O)=N/c2ncn[nH]2)C1=O 23141566 HXIXMFYOUHGBFQ-SECBINFHSA-N 301.306 1.597 30 40 DDEB Cc1cc(C(=O)NC2CCN(c3ncccc3C#N)CC2)no1 58159266 GKQYDPZKXDZZSY-UHFFFAOYSA-N 311.345 1.649 30 40 DDEB C[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@]1(O)NC2=O 102676311 ZGJJMIGIWNLDBB-QDFMMOOJSA-N 306.325 1.172 30 40 DDEB N#Cc1ccc(NC(=O)CN2CC(=O)Nc3ccccc32)cc1 58442149 SQIUBQZZTBBRFB-UHFFFAOYSA-N 306.325 1.955 30 40 DDEB O=C(O)C[C@@H]1S/C(=N\N=C\c2ccccc2Cl)NC1=O 2250289 BVDDGOIHXXZQDP-RGEMTFFCSA-N 311.750 1.736 30 40 DDEB C=CCNC(=O)CN1CCC(CN2C[C@H](C)O[C@@H](C)C2)CC1 69452167 UZAALNBSCLJQHT-GJZGRUSLSA-N 309.454 1.110 30 40 DDEB Cc1nc([N+](=O)[O-])c(N2CCc3c(sc(N)c3C#N)C2)n1C 71904071 NMOQSIKOWYSNTE-UHFFFAOYSA-N 318.362 1.715 30 40 DDEB CCOc1ccc(/C=N\Nc2nc3c(=O)[nH]cnc3[nH]2)cc1O 33579225 LZJKEEJKIIZQSH-FMQZQXMHSA-N 314.305 1.197 30 40 DDEB CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 70462089 QZNACDBWJBENJK-UHFFFAOYSA-N 302.334 1.915 30 40 DDEB Cn1cc(C[C@H]2CCN(S(=O)(=O)CCCCC#N)C2)cn1 80784874 OCINWTLCOZPJOU-CYBMUJFWSA-N 310.423 1.308 30 40 DDEB N#Cc1ccc(N2C[C@H]3CN(c4cccnc4)C(=O)[C@H]3C2)nc1 96245170 WATLSIHSBIJHPP-ZFWWWQNUSA-N 305.341 1.447 30 40 DDEB C=CCNC(=O)[C@H](C)N1CC[C@H](CNc2cccc(C)n2)C1 97200896 FPKVDLVFDDUPPD-LSDHHAIUSA-N 302.422 1.815 30 40 DDEB CCc1c(C)ncnc1N1CCN(c2ncccc2C#N)CC1 1776009892 XJPLEWPHWDQVOI-UHFFFAOYSA-N 308.389 1.941 30 40 DDEB COc1cc(/C=N/NC(=S)NCc2ccco2)ccc1O 72591 KCCONMFFVATZGE-LZYBPNLTSA-N 305.359 1.992 30 40 DDEB CCc1n[nH]c(=S)n1/N=C/c1ccc(OCC(N)=O)cc1 15147628 YVZFXHJHNBISAJ-VIZOYTHASA-N 305.363 1.249 30 40 DDEB CN(C)S(=O)(=O)c1ccc(=O)n(Cc2ccccc2C#N)c1 16117552 XXPSVCWVBTWDGG-UHFFFAOYSA-N 317.370 1.019 30 40 DDEB N#Cc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 4223268 FVNUFJLSXIVTPG-UHFFFAOYSA-N 301.327 1.458 30 40 DDEB C=CCN(CC1=C(C(=O)OCC)CNC(=O)N1)C1CCCC1 53316879 XKNSBWKVJPKVSV-UHFFFAOYSA-N 307.394 1.547 30 40 DDEB CCc1ccc2c(c1)/C(=N/N=C1\NC(=O)CS1)C(=O)N2CC 101024802 TWQPCDAKPLIQGE-LGMDPLHJSA-N 316.386 1.539 30 40 DDEB CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 105601676 DQCWKKAIMPSTSC-XXEGGBSPSA-N 309.369 1.894 30 40 DDEB C=CCNC(=O)[C@@H](C)N1CCN(Cc2cccc(C)c2)CC1 27536138 BXQDZVZGICJZKE-MRXNPFEDSA-N 301.434 1.803 30 40 DDEB N#Cc1cnn2cc(CNC[C@@H]3Cc4ccccc4O3)cnc12 65611425 NQEDOSRCGDLGGK-HNNXBMFYSA-N 305.341 1.694 30 40 DDEB C=CCNC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C 14899069 ILOVJYOTNNVWAP-UHFFFAOYSA-N 313.283 1.605 30 40 DDEB COCCN1CC[C@@H](C/N=C(/N)NCc2ccccc2OC)C1 69708152 IVRBQKDJXIYXIC-AWEZNQCLSA-N 320.437 1.068 30 40 DDEB C/N=C(/NCCCN1CCOCC1)NCCc1ccccc1 95350528 IHEHXNSDEPJLIP-UHFFFAOYSA-N 304.438 1.116 30 40 DDEB CCN1CCN(CCNc2ccc([N+](=O)[O-])cc2C#N)CC1 31784501 XUJPOUPXWMCCSE-UHFFFAOYSA-N 303.366 1.516 30 40 DDEB Cc1nc(C#N)c(C(=O)NC[C@@H](C)N2C[C@@H](C)C[C@@H](C)C2)o1 227156257 BIFJYWVOWFRIMY-GRYCIOLGSA-N 304.394 1.951 30 40 DDEB N#Cc1cc(C(=O)N2CCN(Cc3cccs3)CC2)c[nH]1 332132367 ZQUKZSHJYYHPLN-UHFFFAOYSA-N 300.387 1.906 30 40 DDEB C/C(=N/NC(N)=S)C(=O)Nc1ccc(Br)cc1 4204410 LXDFYGHGVVRUIR-NSIKDUERSA-N 315.196 1.597 30 40 DDEB COc1cc(/C=N/NC(=N)c2ccccn2)cc([N+](=O)[O-])c1O 5611514 FCEMDTHZCYLPAG-CAOOACKPSA-N 315.289 1.653 30 40 DDEB O=S(=O)(N=C1NCN(C2CCCCC2)CN1)c1ccccc1 19959208 PBJJUGKMFMPJEA-UHFFFAOYSA-N 322.434 1.474 30 40 DDEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)CCc1cncnc1 1565543531 SGENBPZGYWAJTG-YQQAZPJKSA-N 317.389 1.370 30 40 DDEB Cc1ccnc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@@H]3C2)n1 2086861141 MMWAGPZLOBYWRX-GASCZTMLSA-N 306.373 1.624 30 40 DDEB CC(C)N1C(=O)C(=O)N(Cc2cn3ccccc3c2C#N)C1=O 40488808 DCSQIRHLFKLYGN-UHFFFAOYSA-N 310.313 1.510 30 40 DDEB Nc1ncnc(N/N=C/c2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-] 9086856 IHOINXNQPOYIDF-PJQLUOCWSA-N 303.238 1.321 30 40 DDEB CC(=O)N1CCCN(CCC(=O)Nc2sccc2C#N)CC1 27564913 VTBPXFARFVFQOU-UHFFFAOYSA-N 320.418 1.503 30 40 DDEB CCN1CCN(C2=NC(=O)[C@@H](C#N)C3(CCC(C)CC3)N2)CC1 20636665 MGTYTDNIVKAXJV-XOYHFGRZSA-N 317.437 1.198 30 40 DDEB C=CCN(Cc1cccc2c1OCCO2)[C@H]1CCS(=O)(=O)C1 66559592 OFROYKRANAGODB-AWEZNQCLSA-N 323.414 1.633 30 40 DDEB CN(C)c1ccc(/C(N)=N/OCc2noc(C3CC3)n2)cc1 67098623 YSRMQOYJYFIRIY-UHFFFAOYSA-N 301.350 1.850 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccco1 4985978 HXKYDQOJSJYVFL-UHFFFAOYSA-N 315.241 1.855 30 40 DDEB CN(C)/C=N/c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 5943887 RRDFSGCXQBLMLU-XNTDXEJSSA-N 315.370 1.068 30 40 DDEB Cc1n[nH]c(S[C@H]2CCN(c3sccc3C#N)C2=O)n1 96459436 WEWVVJYPFZAICE-VIFPVBQESA-N 305.388 1.944 30 40 DDEB Cn1nc2c(cc1=O)CN(CCOc1ccccc1C#N)CC2 72302466 YUSUSJLMDIBIEP-UHFFFAOYSA-N 310.357 1.089 30 40 DDEB N#Cc1cccc(C(=O)N[C@H]2CCCN(c3cccnc3)C2=O)c1 97086406 SQMRERXMSPVMGV-INIZCTEOSA-N 320.352 1.879 30 40 DDEB C[C@@]1(NS(=O)(=O)c2ccc(C#N)cc2Cl)CCOC1 97054228 UIQLWCSHVGWNNT-GFCCVEGCSA-N 300.767 1.669 30 40 DDEB CC(C)(C)NC(=O)CN1C(=O)CS/C1=C/C(=O)C(C)(C)C 95348842 VMFHHJWFABJTLM-NTUHNPAUSA-N 312.435 1.933 30 40 DDEB C[C@@H](C#N)NS(=O)(=O)c1c(F)cccc1Br 95439287 DREDGWXNXMXYND-LURJTMIESA-N 307.144 1.779 30 40 DDEB Cn1cc([C@@](C)(O)CNC(=O)/C=C/c2cccc(C#N)c2)cn1 80893137 VOQLQHCROIKLCI-LXXRFIIISA-N 310.357 1.329 30 40 DDEB CC[C@H](C)[C@H](NCOC(C)(C)C)C(=O)ON1C(=O)CCC1=O 521806771 YXSKWCIIXFXRHH-GWCFXTLKSA-N 314.382 1.371 30 40 DDEB N#Cc1cccc(OCCn2c(-c3ccccn3)noc2=O)c1 58293019 VPFAKOJYEWZYGZ-UHFFFAOYSA-N 308.297 1.849 30 40 DDEB C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc[n+]1[O-] 17196106 QUBVHQLFBIIWHU-QINSGFPZSA-N 305.359 1.331 30 40 DDEB COc1ccc(/C(CCC(=O)O)=N\NC(N)=S)cc1OC 17429393 CMBJLKJDTYLXPK-DHDCSXOGSA-N 311.363 1.106 30 40 DDEB C[C@@H]1CN(C(=O)CC#N)[C@]12CCCN(c1ncnc3[nH]ccc13)C2 117620328 YAGUGWDMCPHBFF-PXAZEXFGSA-N 324.388 1.689 30 40 DDEB N#CCSc1nnc(CNC(=O)c2c(F)cccc2F)o1 5107628 RHAOHVLAZMJVBT-UHFFFAOYSA-N 310.285 1.893 30 40 DDEB Cc1cc(N2CCCN(c3ccc(C#N)cc3)CC2)nc(N)n1 52189368 GWGVTIPCMOXNDK-UHFFFAOYSA-N 308.389 1.956 30 40 DDEB CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C/c2ccc(C#N)cc2)s1 102513408 RUUPDKBUONOQAD-LHHRFCNSSA-N 312.394 1.533 30 40 DDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(F)c1 286126 IQBCPWHPIKNAQC-ZDUSSCGKSA-N 307.277 1.283 30 40 DDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccccc1 8635462 OXLACVCIGZSUHZ-YESZJQIVSA-N 313.470 1.994 30 40 DDEB biogenic,in-vitro N#CCSc1ccccc1NC(=O)CN1C(=O)CCC1=O 3450379 PBQXLTRYUDCBAJ-UHFFFAOYSA-N 303.343 1.390 30 40 DDEB NC(=O)c1ccc[n+](CC(=O)Nc2cccc3ccccc23)c1 3591842 PKNBWYBQHYBCTI-UHFFFAOYSA-O 306.345 1.865 30 40 DDEB C=CCN1CC2=C(C1=O)[C@@H](c1ccc(Cl)cc1)NC(=O)N2 4854645 KNPCFFBGFSYARS-CYBMUJFWSA-N 303.749 1.976 30 40 DDEB N#Cc1c(NC(=O)C2=NNC(=O)CC2)sc2c1CCCC2 5973784 IPKBPSBXWVKZJJ-UHFFFAOYSA-N 302.359 1.703 30 40 DDEB Cc1nn(CC(=O)NCc2ccccc2F)c(=O)c(C#N)c1C 7385603 UUCVYDAUQUXLDP-UHFFFAOYSA-N 314.320 1.187 30 40 DDEB N#C[C@@H]1COCCN1S(=O)(=O)c1cccc2ccccc12 96460001 AGNLWDRSVJCPDP-CYBMUJFWSA-N 302.355 1.753 30 40 DDEB CCOCCN1CCN(c2nnc(C)c(C)c2C#N)C[C@H]1CC 69697947 ZNNFHQXRBBCPRX-OAHLLOKOSA-N 317.437 1.902 30 40 DDEB Cc1cccc(C)c1-n1nnnc1Cn1ccc(C)c(C#N)c1=O 97148286 PASZBEAIXSGHDP-UHFFFAOYSA-N 320.356 1.669 30 40 DDEB CN(C)c1ncccc1CN/C(=N/C1CC1)NC[C@@H]1CCCO1 72723065 GRUUUALCGFAADL-HNNXBMFYSA-N 317.437 1.524 30 40 DDEB N#C[C@@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)[C@@H]1CCOC1 95399355 DMKDHOQREIEEIA-ZWNOBZJWSA-N 315.308 1.065 30 40 DDEB CCOC(=O)[C@@H](C#N)[C@@]1(CC(C)=O)C(=O)Nc2ccccc21 39379263 MUDZVILCOKQVAP-WBMJQRKESA-N 300.314 1.558 30 40 DDEB C=CCN1C(=O)CCC[C@]12CCCN(S(=O)(=O)C1CC1)C2 96050032 DOLRVDAXQWCEOF-OAHLLOKOSA-N 312.435 1.512 30 40 DDEB O=C(O)C[C@@H]1C(=O)N2CCSC2=C1C(=O)c1ccccc1 95920186 RQCHEZDTDKHVEP-JTQLQIEISA-N 303.339 1.761 30 40 DDEB C[C@H]1C[C@@](O)(C#C[C@@]2(O)C[C@@H](C)N(C)C[C@H]2C)[C@H](C)CN1C 248164522 ZBZQUXUOLGJMQY-OBRKIGFESA-N 308.466 1.172 30 40 DDEB COc1cccc(/C=C2\S/C(=N/CCCO)NC2=O)c1O 618254873 IIKCOZMUAXMPKN-FLIBITNWSA-N 308.359 1.343 30 40 DDEB COc1ccc(OC)c(/C=C2\C(=O)N/C(=N\C(C)=O)N2C)c1 5851611 QCAJKOPACIJVJA-XYOKQWHBSA-N 303.318 1.009 30 40 DDEB CCOc1ccc(C=NNc2nc3c(=O)[nH]cnc3[nH]2)cc1O 16692764 LZJKEEJKIIZQSH-UHFFFAOYSA-N 314.305 1.197 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)c(O)c1 169332490 KSLXZVZLLJCENW-WUVCPXSUSA-N 312.325 1.629 30 40 DDEB CN([C@]1(C#N)CCOC1)S(=O)(=O)c1c(F)cccc1Cl 153647725 SDJIUYVBXFNPLA-LBPRGKRZSA-N 318.757 1.782 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(Cl)cc3)[C@]12C#N 100118720 CPZDYVHLGPNKQY-BNOWGMLFSA-N 316.748 1.775 30 40 DDEB CSc1ncc(C#N)c(N2CC(c3nnc4ccccn34)C2)n1 2298213110 KUYVETOLWICJEX-UHFFFAOYSA-N 323.385 1.717 30 40 DDEB CN(C)c1ccnc(N2CCN(c3cccc(C#N)n3)CC2)n1 760604629 IAVZUYLFTQHDBH-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB N#CCNC(=O)CN1CCCCC[C@H]1C[C@H](O)c1ccccc1 79051987 AMATVOAFTZTLCY-IRXDYDNUSA-N 315.417 1.994 30 40 DDEB C[C@@H]1Oc2ccccc2N(CC/C(O)=N/c2ncn[nH]2)C1=O 23141563 HXIXMFYOUHGBFQ-VIFPVBQESA-N 301.306 1.597 30 40 DDEB Oc1cccc(/C=N\NC(=S)N/N=C\c2cccc(O)c2)c1 56695979 WRLBBUOCAZZGJO-CQRYCMKKSA-N 314.370 1.930 30 40 DDEB C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC1CC1 7564483 BNPRHSJQKGUASH-SNVBAGLBSA-N 315.329 1.363 30 40 DDEB COC(=O)Cn1cc(C#N)c(=O)c2cc(Br)ccc21 69632097 JEJJMHBXZVVDOZ-UHFFFAOYSA-N 321.130 1.809 30 40 DDEB CCN(CC)Cc1cccc(C/N=C(/N)N2CCOCC2)c1 95948323 YQCIYLBAPYPFHP-UHFFFAOYSA-N 304.438 1.675 30 40 DDEB C/N=C1/S/C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)C(=O)N1C 408928352 AFZMNBFETDARSA-ZTTKFHFSSA-N 323.330 1.841 30 40 DDEB Cc1cc(N2CCN(CCCSCC#N)CC2)nc(C)n1 74990590 VPOVGLYSBIHHGO-UHFFFAOYSA-N 305.451 1.862 30 40 DDEB CC(=O)N1CCO[C@@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]2C1 96249842 NXMUSHXOXSTOEB-QZTJIDSGSA-N 313.401 1.627 30 40 DDEB CC(=O)ON1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O 189716 YVGMUFKUBNLTTN-UHFFFAOYSA-N 300.226 1.822 30 40 DDEB CCOC(=O)NC(=O)/C(=N\Nc1ccc(OC)cc1)C(C)=O 100219650 WNWZCGJBOQFRLD-ATVHPVEESA-N 307.306 1.325 30 40 DDEB CC(=O)NCCCNC(=O)c1c(C)oc(-n2cccc2)c1C#N 31242558 OTJMCVJGOGMNLW-UHFFFAOYSA-N 314.345 1.506 30 40 DDEB CCOc1ccc(CCN/C(=N/C)NCCOC)cc1OCC 78751809 MSUYUQGDJYEQMF-UHFFFAOYSA-N 323.437 1.838 30 40 DDEB Cc1ccccc1N(C/C(O)=N/c1ncn[nH]1)S(C)(=O)=O 23142292 UOBBCADYRQMYRU-UHFFFAOYSA-N 309.351 1.167 30 40 DDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1 101305835 SOOLRIOVWBFRMT-QUFAOJHZSA-N 324.427 1.616 30 40 DDEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)c2ccc[nH]2)C1=O 58282729 NQXFHQUNJUVBJY-KRWDZBQOSA-N 322.324 1.536 30 40 DDEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)c2ccccc2F)c1=O 44910902 JELNRZUVNTYKIM-UHFFFAOYSA-N 313.288 1.239 30 40 DDEB Cc1nnc(N2CCN(C[C@@H]3CCCO3)CC2)c(C#N)c1C 29374534 UYWRTYZLUFSAKT-AWEZNQCLSA-N 301.394 1.266 30 40 DDEB Cc1cc(N2CC[C@@H](CNc3ncccc3C#N)C2)nc(N)n1 65474170 KUEUXKZROBBOMX-LBPRGKRZSA-N 309.377 1.572 30 40 DDEB O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1cccnc1 408741948 SYCSEZMYZZJRHS-HVOBPNNYSA-N 324.365 1.848 30 40 DDEB C[C@H]1[C@H](C)S(=O)(=O)CCN1C(=O)/C=C/c1cccc(C#N)c1 96412807 IRNMSTYDFXLVSY-XKZLPGLHSA-N 318.398 1.605 30 40 DDEB CCOc1ncc(C(=O)N[C@H](C#N)[C@@H]2CCOC2)cc1Cl 95395671 SAMNFCUFHRJLIP-BXKDBHETSA-N 309.753 1.792 30 40 DDEB NS(=O)(=O)c1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1 131023 ZUENOJOAYVXVRP-OQLLNIDSSA-N 305.315 1.993 30 40 DDEB COc1cc(/C=N/Nc2nccc(=O)[nH]2)cc(OC)c1OC 4160159 IQEXMTPOURPIKV-LZYBPNLTSA-N 304.306 1.242 30 40 DDEB C=CCNC(=S)NCCSc1nnnn1-c1ccccc1 5234622 CUZRPTTXYFVUIT-UHFFFAOYSA-N 320.447 1.405 30 40 DDEB C#CCOc1ccc(/C=N/NC(=S)NCC)cc1OCC 6349355 WGXZGBRWZKXBPH-GZTJUZNOSA-N 305.403 1.915 30 40 DDEB N#Cc1ccc(CN2CCO[C@@H](C(=O)N3CCCC3)C2)c(F)c1 1889119589 SBBUEWUAPXPSRM-MRXNPFEDSA-N 317.364 1.521 30 40 DDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)Cc1ccc(F)cn1 1565548035 WQIKVPRRBGUOHA-ZMSDIMECSA-N 320.364 1.724 30 40 DDEB CCn1ncc2c1CCC[C@H]2N[C@H](C)C(=O)N(C)CCC#N 76046985 AFNKGTJTSGOJBU-TZMCWYRMSA-N 303.410 1.631 30 40 DDEB OC[C@@H](O)[C@H](O)/C=N/N(Cc1ccccc1)c1ccccc1 4945789 PXFODPZGCYQHHM-RHUDWFJBSA-N 300.358 1.393 30 40 DDEB Cc1nn(CC(=O)N2CCc3ccccc32)c(=O)c(C#N)c1C 7441686 DHWAJLDMKGJINR-UHFFFAOYSA-N 308.341 1.321 30 40 DDEB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)OCC#N)cc2)C1 10697728 AFOFNSFSUKGYIQ-LBPRGKRZSA-N 322.386 1.788 30 40 DDEB N#Cc1cccc(/C=C/C(=O)NCCn2cnnc2C2CC2)c1 71914442 SUMGWJYIVDHNFY-QPJJXVBHSA-N 307.357 1.857 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C(\C)N[C@H](C)c2ccccc2)C1=O 5818033 JJYCENIBIIUMJN-QTQPHVRFSA-N 313.357 1.876 30 40 DDEB CS(=O)(=O)c1ccccc1NCCNc1ncccc1C#N 83990017 WVLPAUILVGCZCE-UHFFFAOYSA-N 316.386 1.881 30 40 DDEB CN(Cc1ccc(F)cc1C#N)CC1CCN(CCO)CC1 69742494 KASLTUPUHGBIDX-UHFFFAOYSA-N 305.397 1.833 30 40 DDEB C[C@@H](C#N)CN(C)[C@H](C(=O)N1CCOCC1)c1ccccc1 71824952 VEOXXHYTJXEWTP-HOCLYGCPSA-N 301.390 1.678 30 40 DDEB C#CCNC(=O)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1 72291024 KHPLOPAZRVBVBN-UHFFFAOYSA-N 305.765 1.628 30 40 DDEB Cn1c(SC/C(O)=N/c2ncn[nH]2)nc2ccsc2c1=O 33302067 NTWVGYHOMFFTTD-UHFFFAOYSA-N 322.375 1.493 30 40 DDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)Cn2cccc2)C1 225485144 HISKCLOMHZHUQO-ZDUSSCGKSA-N 311.345 1.220 30 40 DDEB C[C@H](CN1CCN(c2ccccn2)CC1)Nc1nccnc1C#N 96410293 FGAJKFDIPZBJTP-CQSZACIVSA-N 323.404 1.366 30 40 DDEB N#Cc1cn(CC2CC2)cc(I)c1=O 96510534 FFWHBFYTNWPMJB-UHFFFAOYSA-N 300.099 1.735 30 40 DDEB C=CCN1CC[C@@H]2CN(C(=O)c3ccnc(F)c3)C[C@@H]2C1=O 585107869 XMRMLVDQUJOQFF-OLZOCXBDSA-N 303.337 1.327 30 40 DDEB CS[C@@H]1CS(=O)(=O)C/C1=N/OC(=O)Nc1ccccc1 12953144 XOTKIGFETNYHAA-UXEDPAHQSA-N 314.388 1.751 30 40 DDEB CCO[C@H](CCN(C)C)CNC(=O)c1ccc(C#N)c(C)n1 79056946 LGAIHFQZWCZFBC-CQSZACIVSA-N 304.394 1.348 30 40 DDEB N#C[C@@H](C(=O)c1cncc(Br)c1)C(=O)N1CCCC1 103502607 RSQIYDKORUJLNF-NSHDSACASA-N 322.162 1.789 30 40 DDEB COC[C@@H](C)NC(=O)[C@H](C#N)C(=O)c1cn(C)c2ccccc12 103503037 WFQQQCIPDIXSTH-DGCLKSJQSA-N 313.357 1.652 30 40 DDEB C=C(C)CSc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1 12771114 AYKQVCDTECLMPO-NSHDSACASA-N 310.423 1.543 30 40 DDEB C/N=C(/NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)nc1)NC(C)C 72283261 SXEJUIDCYRNAQL-KBPBESRZSA-N 319.453 1.769 30 40 DDEB N#Cc1cnc2ccc(Cl)cc2c1N1CCO[C@@H](C(N)=O)C1 96429323 XSGSZCLLKQRZMJ-CYBMUJFWSA-N 316.748 1.450 30 40 DDEB C#CCNC(=O)c1ccc(=O)n(Cc2ccc(F)cc2C#N)c1 68776380 SXGKVVJIMLZHPF-UHFFFAOYSA-N 309.300 1.270 30 40 DDEB N#CC1(NC(=O)CN2CCC[C@@H](N3CCCC3)C2)CCCCC1 76681086 SKZSPGPEGMMANB-MRXNPFEDSA-N 318.465 1.889 30 40 DDEB N/C(=N\CCS(=O)(=O)CC1CCC1)N1CCCCCC1 97081111 ZMDVHNLRHQBWNR-UHFFFAOYSA-N 301.456 1.392 30 40 DDEB CC(C)(C)c1nn2cnnc2n(/N=C/c2cccc(O)c2)c1=O 4280258 XTFHFWYAZWGADS-CAOOACKPSA-N 312.333 1.171 30 40 DDEB C[C@](C#N)(NC(=O)CN[C@@](C)(CO)C1CCCCC1)C1CC1 77656929 ZWJKMXJNEJDHDD-SJORKVTESA-N 307.438 1.716 30 40 DDEB N#CCC(=O)NN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O 3045368 CDDXZBJGJHQRDV-UHFFFAOYSA-N 324.252 1.289 30 40 DDEB CC(C)c1n[nH]c([C@H]2CN(C(=O)C3(C#N)CCC3)CCO2)n1 84630801 JUGIKPQBKKAROC-LLVKDONJSA-N 303.366 1.522 30 40 DDEB N#Cc1ccc(C(=O)N2CCOC[C@H](Oc3cnccn3)C2)cc1 77265761 HCSKCSWGRUVORA-OAHLLOKOSA-N 324.340 1.268 30 40 DDEB biogenic,in-vitro Cn1cc(/C=C2/CCc3sccc3C2=O)c(=O)n(C)c1=O 96403343 ULVZMPHTYJISDZ-CLFYSBASSA-N 302.355 1.358 30 40 DDEB CS(=O)(=O)OCCC(F)(F)C(F)(F)Br 98210514 MZCTYXLXAXMQHQ-UHFFFAOYSA-N 303.071 1.976 30 40 DDEB N#CCCCN1CCN(c2ncc(Br)cn2)CC1 95356522 PRVAOJVZIVHHCN-UHFFFAOYSA-N 310.199 1.665 30 40 DDEB CN1CCN(C)[C@H](CNc2ccc(Br)cc2C#N)C1 96008460 UQPFRMKOJVIRCK-CYBMUJFWSA-N 323.238 1.978 30 40 DDEB COc1ccc(S(=O)(=O)N=C2C=CC(=O)C=C2)cc1[N+](=O)[O-] 5234130 JBYZBDLEOSPPTL-UHFFFAOYSA-N 322.298 1.428 30 40 DDEB Cc1ccc(S(=O)(=O)/N=C(\O)NCCN2CCCC2)cc1 23640289 LODVMMDYROIVFQ-UHFFFAOYSA-N 311.407 1.283 30 40 DDEB CCN=c1ccnc(N2CCN(Cc3ccc(C#N)cc3)CC2)[nH]1 1889122746 XPJYTBDQJIWQNN-UHFFFAOYSA-N 322.416 1.524 30 40 DDEB CCn1cc(C#N)c(=O)n(CC(=O)c2ccc(C)cc2C)c1=O 10852088 ZVLCRKJXTODDQL-UHFFFAOYSA-N 311.341 1.401 30 40 DDEB C[C@@](O)(CNC(=O)c1ccc(C#N)cn1)c1ccc(F)cc1F 71907900 KZAHOVBGMQUQRG-MRXNPFEDSA-N 317.295 1.869 30 40 DDEB N#C[C@H](NC(=O)[C@@H]1CCN(C2CCCCC2)C1)[C@H]1CCOC1 108096128 VLQIWXORBYFCDE-YCPHGPKFSA-N 305.422 1.686 30 40 DDEB COc1cc(C(=O)/C=C/c2csnn2)ccc1S(C)(=O)=O 57789806 UHNNDPFNWWDBOA-SNAWJCMRSA-N 324.383 1.846 30 40 DDEB C=CCN(CC=C)C(=O)Cn1nc(-c2cccs2)oc1=O 58017875 WXNAXZJEMBFAPU-UHFFFAOYSA-N 305.359 1.765 30 40 DDEB CC1(C)CC2=C(S[C@@H]3C=CC=C[C@@H]3N2)C(=O)[C@@H]1C(=O)C(N)=O 102980100 KHDAVCNMONWVAD-JMJZKYOTSA-N 318.398 1.067 30 40 DDEB C[C@@H]1CCCCN1C/C(N)=N/OCC(=O)NCc1ccccc1 65552497 VSMQJADVFXHPFV-CQSZACIVSA-N 318.421 1.466 30 40 DDEB CN(CCNC(=O)CN(C)c1ccc(C#N)cn1)c1ccccc1 65520466 UURCFZTYJFANPE-UHFFFAOYSA-N 323.400 1.642 30 40 DDEB N#Cc1ccc(NC(=O)COCC(=O)NC2CCCCC2)cc1 4700029 PWUIWAMHJATNPK-UHFFFAOYSA-N 315.373 1.962 30 40 DDEB CCO[C@@H]1C[C@H]1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 71804254 GLBYAPZKUDWDBM-ZIAGYGMSSA-N 300.362 1.027 30 40 DDEB N#Cc1cccnc1NCCNc1nccc(C#N)c1[N+](=O)[O-] 95414853 RXWMPRJOCOLFGR-UHFFFAOYSA-N 309.289 1.652 30 40 DDEB CC(C)[C@H](C#N)N1CCN(C(=O)CSc2ncc[nH]2)CC1 95984535 ILFNLFJXUXADPO-LBPRGKRZSA-N 307.423 1.194 30 40 DDEB C[C@H]1CCCN(/C(N)=N/CCCNC(=O)c2cccc(O)c2)C1 75127940 GRYUWJMGAGIOAL-ZDUSSCGKSA-N 318.421 1.559 30 40 DDEB O=C(NCC#CCOc1ccc2c(c1)OCO2)c1cnccn1 90730875 IRKOBLNAORNNTH-UHFFFAOYSA-N 311.297 1.018 30 40 DDEB OC[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F 196594828 XQNPGKQYINWYIF-SCSAIBSYSA-N 306.149 1.527 30 40 DDEB CC#C[C@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@H]1C)C1=CCCC1 5601246 UCTOEHTYBBRGKA-FDQGKXFDSA-N 303.402 1.877 30 40 DDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccs1 13121775 XLFLXKCAXUSVJQ-NSHDSACASA-N 303.347 1.753 30 40 DDEB Cc1nnc(CN2C[C@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)o1 1888854637 KCQCAKSWBXXWED-OKILXGFUSA-N 310.361 1.213 30 40 DDEB C[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O 100096202 ZGJJMIGIWNLDBB-RKHKHNFPSA-N 306.325 1.172 30 40 DDEB N#Cc1ccnc(N2CC[C@@](F)(C(=O)Nc3cccnc3)C2)n1 2086861214 TZEYTJPNLAOZAN-HNNXBMFYSA-N 312.308 1.300 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2CCN3CCCC[C@@H]3C2)cc1 32927704 CBVHISXMKCDCJY-CQSZACIVSA-N 305.403 1.417 30 40 DDEB N#Cc1ccc(C(F)(F)F)nc1N[C@H]1CCS(=O)(=O)C1 78832945 JQTBDAHVUVIGDQ-QMMMGPOBSA-N 305.281 1.571 30 40 DDEB Cn1ncnc1/N=C(\O)N1CCO[C@H](CCc2ccccc2)C1 97113464 TVEZVENVXIOPPJ-CQSZACIVSA-N 315.377 1.694 30 40 DDEB COCCCN/C(=N/[C@@H](C)[C@H]1CCCO1)NCc1cccnc1 95350535 YZBXFEZFMJJCDO-GOEBONIOSA-N 320.437 1.721 30 40 DDEB C=CCNC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1 48560833 YYQBSNQYXDRLPI-UHFFFAOYSA-N 308.769 1.584 30 40 DDEB CCCCS(=O)(=O)/N=C(\O)[C@@H]1CCCN1C(=O)CCC 48761857 QUWVHZMDYORUJJ-NSHDSACASA-N 304.412 1.864 30 40 DDEB Cc1nnc(N(C)CC2CCN(CCO)CC2)c(C#N)c1C 71859543 YGEDHMLXCLHATO-UHFFFAOYSA-N 303.410 1.106 30 40 DDEB CC(C)[C@H](C#N)N1CCN(Cc2ncn(-c3ccccc3)n2)CC1 95987420 HQEKZESUSIGPSP-KRWDZBQOSA-N 324.432 1.933 30 40 DDEB C=CCN/C(N)=N\C[C@H](c1ccccc1OC)N1CCCC1 75126452 SDHQPTHLVCRFIC-OAHLLOKOSA-N 302.422 1.922 30 40 DDEB Cc1nc(N=C2NCN(C(C)(C)CO)CN2)nc2ccccc12 20634166 HGRMXHDMMMLBQL-UHFFFAOYSA-N 314.393 1.106 30 40 DDEB COc1ccc(O)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409159836 AKAYLQXAOWPYKO-KSYKWLPYSA-N 312.325 1.542 30 40 DDEB C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)NC1=S 408963229 BABRZVOAMWLRNK-DHZHZOJOSA-N 317.326 1.408 30 40 DDEB COc1ccccc1C/N=C(\N)Nc1ccc([N+](=O)[O-])cn1 225233042 DJLQAELZNFRKPC-UHFFFAOYSA-N 301.306 1.925 30 40 DDEB N#Cc1cc(N2CCC(S(=O)(=O)N3CCCC3)CC2)ccn1 286314913 FKOIZHPGEUMDQV-UHFFFAOYSA-N 320.418 1.348 30 40 DDEB CCS(=O)(=O)CC(=O)[C@@H](C#N)c1nc2ccccc2s1 49004332 JUMJVPNQOLLRGQ-SECBINFHSA-N 308.384 1.907 30 40 DDEB C#CCNC(=O)N[C@H](CC)[C@@H]1CN(Cc2ccccc2)CCO1 89942897 AGYDYSXYAKNXND-SJORKVTESA-N 315.417 1.598 30 40 DDEB COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)c1ccccn1 36986 GAYNCJROUODFBF-UHFFFAOYSA-N 320.326 1.562 30 40 DDEB N#Cc1ccc(N2CCO[C@H](C(=O)N3CCSCC3)C2)cc1 1888856680 XEQMINISYOPLPK-HNNXBMFYSA-N 317.414 1.339 30 40 DDEB N#Cc1ccc(CN2CCC(N3CCNC3=O)CC2)c(F)c1 52215784 JFSGJDJVHORAAH-UHFFFAOYSA-N 302.353 1.687 30 40 DDEB CN(Cc1c(F)cccc1Cl)C(=O)Cn1cnc(C#N)n1 14143697 NOUTULIBGATNTF-UHFFFAOYSA-N 307.716 1.601 30 40 DDEB N#Cc1cccc(CNc2ccc(S(=O)(=O)CCO)cc2)c1 96011646 ALSJUDPHCDSSQL-UHFFFAOYSA-N 316.382 1.936 30 40 DDEB C=CCNC(=O)[C@H](C)SCCN1C(=O)c2ccccc2C1=O 15490399 VPISPVAITNACRH-NSHDSACASA-N 318.398 1.707 30 40 DDEB C=CCN(CC=C)C(=O)CN(C)CC(=O)Nc1cccc(C)n1 69453331 NKOMKRYHBAEMBP-UHFFFAOYSA-N 316.405 1.461 30 40 DDEB C#CCNC(=O)[C@H]1CSCN1C(=O)Nc1ccc(F)cc1 97124763 KPWFZKNRKAGBNB-GFCCVEGCSA-N 307.350 1.482 30 40 DDEB Cc1[nH]nc(NS(=O)(=O)Cc2ccc(F)cc2F)c1C#N 95466274 APHVMKMEIUYBTD-UHFFFAOYSA-N 312.301 1.810 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccccc1O 408918430 KJCWSBVANYKPGB-XMDOAZLISA-N 308.337 1.779 30 40 DDEB Cc1cc(C)n(-c2nncn2/N=C/c2ccc3c(c2)OCO3)n1 5960916 NVPHFFSPCPEQJQ-REZTVBANSA-N 310.317 1.692 30 40 DDEB N#Cc1ccc(N2C[C@@H]3CN(C(=O)c4ccccn4)C[C@H]3C2)nc1 1888860000 LISXJIGVHFYSMW-HUUCEWRRSA-N 319.368 1.557 30 40 DDEB N#Cc1cccnc1N1CCC[C@@H](NS(=O)(=O)C2CC2)C1 1889101144 BPQSAPRJAFAODF-GFCCVEGCSA-N 306.391 1.004 30 40 DDEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1Nc1cn[nH]c1 46719695 MCEVPJJSGUTVFW-SNVBAGLBSA-N 308.301 1.877 30 40 DDEB N#CC1(NC(=O)COc2ccccc2C(N)=O)CCCCCC1 42677874 USHPZWNTRLCYMV-UHFFFAOYSA-N 315.373 1.897 30 40 DDEB CN(CCC#N)C(=O)CN1CCC[C@H]1C(=O)Nc1ccccc1 58213772 UBIKMQOXXMXTNB-HNNXBMFYSA-N 314.389 1.462 30 40 DDEB Cc1nn(C)c(C)c1S(=O)(=O)/N=C(\O)CCc1ccco1 48534139 KBTLCKZXLHIIBU-UHFFFAOYSA-N 311.363 1.908 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(O)c(O)c1 408919367 WYPWCKVIAKBKPA-XOSVDHCLSA-N 324.336 1.485 30 40 DDEB CN(CCCc1n[nH]c(N)c1C#N)c1ncc(C#N)cc1Cl 71908215 BPDROHHFVDVDFS-UHFFFAOYSA-N 315.768 1.853 30 40 DDEB C=CCOc1ccc(C(=S)NCCN2CCOCC2)cc1 408574291 LNNQDBIFXZCDML-UHFFFAOYSA-N 306.431 1.849 30 40 DDEB Cc1cnc(C(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)cn1 74673878 FEXOWWAUJOUVHM-MRXNPFEDSA-N 321.384 1.635 30 40 DDEB Cc1cc(C)c(C#N)c(N2CCO[C@H](C(=O)NC3CC3)C2)n1 1889068343 JHWYHGOFRHSQFQ-AWEZNQCLSA-N 300.362 1.054 30 40 DDEB N#Cc1ccccc1NC(=O)C[C@@H](NCc1ccco1)C(=O)O 4484322 LPJIGBHOMXMUQX-CQSZACIVSA-N 313.313 1.723 30 40 DDEB O=C1C(Cl)=C(NCCN2CCNCC2)C(=O)c2ccccc21 100353378 NSSMXCNEKHURJO-UHFFFAOYSA-N 319.792 1.011 30 40 DDEB N#Cc1cccc(S(=O)(=O)N[C@H]2CCN3CCCC[C@H]23)c1 44937580 TYAWFOARTNHVGL-LSDHHAIUSA-N 305.403 1.463 30 40 DDEB N#Cc1c(Cl)nsc1N1CCN(c2cnccn2)CC1 44975191 LWGKHNLAUVRKBL-UHFFFAOYSA-N 306.782 1.785 30 40 DDEB CCc1noc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)n1 60370125 BQBIYLCSVWDBPT-UHFFFAOYSA-N 306.347 1.324 30 40 DDEB C=CCN(CCOc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 66560108 ZFFRVBZRNZYISU-OAHLLOKOSA-N 320.414 1.612 30 40 DDEB CCOC(=O)[C@@H]1CCCN(C(=O)COc2ccc(C#N)cc2)C1 15614956 VUTYFVSFBMHXKV-CQSZACIVSA-N 316.357 1.739 30 40 DDEB C=CCN1CCC(NC(=O)N(C)C[C@@H]2CCCC[C@@H]2O)CC1 96499760 VGMZGRFACXBPKE-HOCLYGCPSA-N 309.454 1.829 30 40 DDEB CCOCCN1CCN(c2nnc(C)c(C)c2C#N)C[C@@H]1C 69706641 SDNMQVOHMRKCKX-LBPRGKRZSA-N 303.410 1.512 30 40 DDEB C=CCNC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1 8720841 JMIBDPPKBMMMHF-UHFFFAOYSA-N 304.350 1.262 30 40 DDEB C[C@@H](CN1CCN(c2ccccc2)CC1)Nc1nccnc1C#N 78307396 OYWFASFGGHSIGZ-HNNXBMFYSA-N 322.416 1.971 30 40 DDEB Cn1cc(/C=C2/CCOc3ccccc3C2=O)c(=O)n(C)c1=O 96403896 QAPRJGAKZLMVEF-LUAWRHEFSA-N 312.325 1.133 30 40 DDEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccccn1 96082451 BPIAYRWXKCOXSF-BPUTZDHNSA-N 302.374 1.904 30 40 DDEB CN(C)C(=O)CN/C(=N/CC1CCC1)N1CCC2(CCC2)C1 97377134 GUKFMUHHRBVSAL-UHFFFAOYSA-N 306.454 1.696 30 40 DDEB CC(=O)N1C(=O)/C(=N\Nc2nc(C)cc(C)n2)c2ccccc21 5379457 LRDFTRBPOJNOSJ-RGEXLXHISA-N 309.329 1.803 30 40 DDEB CN1CCCC[C@@H]1C(=O)N1CCN(c2ccccc2C#N)CC1 19110738 WLBGRFOZJNSNCH-QGZVFWFLSA-N 312.417 1.691 30 40 DDEB CNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C#N)c2)o1 31486026 NAJZRFGEMFPJNV-UHFFFAOYSA-N 305.315 1.312 30 40 DDEB C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CCO1 40528090 SRFMKOPOJFWYTN-VIFPVBQESA-N 300.767 1.621 30 40 DDEB C[C@@H]1C[C@@H](N(C)CC(=O)N(CCC#N)CCC#N)CCN1C 76040366 QZENHWNAURTVAA-CABCVRRESA-N 305.426 1.057 30 40 DDEB CC1(C)CC2=C(S[C@H]3C=CC=C[C@@H]3N2)C(=O)[C@H]1C(=O)C(N)=O 102980107 KHDAVCNMONWVAD-LSJOCFKGSA-N 318.398 1.067 30 40 DDEB C#CCNC(=O)CCNS(=O)(=O)c1ccc(C(C)C)cc1 24587599 HWOLNBTVJZDPRT-UHFFFAOYSA-N 308.403 1.228 30 40 DDEB N#Cc1ccc(OCC(=O)OCC(=O)NCc2ccco2)cc1 3260066 VMLXUMNUBMHUBL-UHFFFAOYSA-N 314.297 1.390 30 40 DDEB CC(=O)/C=C\c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 29763429 ONDAHGZPXJAXKA-PLNGDYQASA-N 312.325 1.723 30 40 DDEB C[C@@H]1C[C@H](N2CC[C@H](CNc3ccc(C#N)cn3)C2)C(=O)O1 65474869 KPPNYJGFJLNLPC-BNOWGMLFSA-N 300.362 1.391 30 40 DDEB N#Cc1cc([N+](=O)[O-])cn(CC(=O)N2CCCCCCC2)c1=O 7534934 VTBUULCJEAQGQT-UHFFFAOYSA-N 318.333 1.421 30 40 DDEB Cc1ncc2c(n1)CN(C[C@H](O)COc1ccc(C#N)cc1)CC2 69490316 PPZALVRDODKTCQ-INIZCTEOSA-N 324.384 1.455 30 40 DDEB CN1CCCC[C@H]1/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 95946093 ZIRXOYIIGNUTHJ-ZDUSSCGKSA-N 307.375 1.688 30 40 DDEB C#CCNC(=O)CN1CCC(C(=O)c2ccc(Cl)cc2)CC1 69443172 SFRYQYHLLBKNPG-UHFFFAOYSA-N 318.804 1.984 30 40 DDEB Cc1nnc(S[C@H](C)C(=O)Nc2ccccc2C#N)nc1O 24754716 TVYKTOYJRFVJDX-SECBINFHSA-N 315.358 1.877 30 40 DDEB C[C@@H]1CN(C(=O)c2ccnnc2)CC[C@H]1Nc1ccc(C#N)nn1 1063798805 ATZPSVLASSAAGH-BXUZGUMPSA-N 323.360 1.101 30 40 DDEB Cc1nc2cc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)ccc2o1 14261382 MMXUZSZYHKTLJU-UHFFFAOYSA-N 311.301 1.149 30 40 DDEB N#Cc1nc(Cc2ccccc2)oc1N1CCC(C(N)=O)CC1 542736 CNXYPSNKHAGEBP-UHFFFAOYSA-N 310.357 1.839 30 40 DDEB NC(=O)N1CCC[C@H](C(=O)OCCC#Cc2ccccc2)C1 78948725 AETRYYGUHUMXHH-HNNXBMFYSA-N 300.358 1.762 30 40 DDEB COCCn1c(SCC#N)nnc1-c1ccc2c(c1)OCO2 4400049 SISFAJZKRFIBSZ-UHFFFAOYSA-N 318.358 1.936 30 40 DDEB Cc1nnc(NC[C@@H](O)COc2ccc(F)cc2)c(C#N)c1C 57149349 BKFJOSPPSJLREX-CYBMUJFWSA-N 316.336 1.956 30 40 DDEB C#Cc1cccc(N(CC(=O)NC)Cc2noc(C(C)C)n2)c1 68971255 SZQPDQIBJYQZJK-UHFFFAOYSA-N 312.373 1.927 30 40 DDEB C#CCNC(=O)CN1CCC(Cc2ccccc2OC)CC1 69535284 BYIURQCIZDULJZ-UHFFFAOYSA-N 300.402 1.699 30 40 DDEB C=CCNS(=O)(=O)Cc1ccc(NC(=O)c2ccc[nH]2)cc1 69513002 DLBJYPFXXNHWSI-UHFFFAOYSA-N 319.386 1.872 30 40 DDEB N#CCN(CC(=O)Nc1sccc1C(N)=O)C1CCCC1 75143556 TWXKVTAWJXLSPN-UHFFFAOYSA-N 306.391 1.554 30 40 DDEB CCOc1cccc(CNC(=O)Cn2cnc(C#N)c2C#N)c1 126405298 ILJWMSQDGLGQFU-UHFFFAOYSA-N 309.329 1.342 30 40 DDEB CCn1cc(C(=O)N2CCc3c(sc(N)c3C#N)C2)cn1 89735291 DPDKGFCGDXXGNC-UHFFFAOYSA-N 301.375 1.617 30 40 DDEB COc1cc(OC)cc([C@H](O)CNc2nccnc2C#N)c1 265550970 SXCHGTAHTVMGNT-CQSZACIVSA-N 300.318 1.511 30 40 DDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN[C@@H](C)C(C)(C)C)CC1 91620636 HSUGPGVZQRDVBC-GJZGRUSLSA-N 308.470 1.703 30 40 DDEB Cc1nc(C)c(F)c(N2CCN(c3ccc(C#N)nc3)CC2)n1 804694665 QGNJWFGLIGHYET-UHFFFAOYSA-N 312.352 1.826 30 40 DDEB O=[N+]([O-])c1cc(/C=N/NC2=CS(=O)(=O)C=C2)ccc1Cl 1592648 DBSDIEBKPOPIFV-AWNIVKPZSA-N 313.722 1.955 30 40 DDEB CCCCCCCC[C@@H]1C(=O)O[C@H](C(=O)O)[C@@]1(O)C(=O)O 253408804 YTGLTAKRHYYKCI-GPCCPHFNSA-N 302.323 1.179 30 40 DDEB biogenic,in-vitro COc1ccc(N2C[C@H](NC(=O)N(C)CCC#N)CC2=O)cc1 4479556 JGHXHTPDFJCVCS-GFCCVEGCSA-N 316.361 1.356 30 40 DDEB C=CCNC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-] 2631945 UHULQWYJRPRTSF-UHFFFAOYSA-N 324.289 1.071 30 40 DDEB CCOC(=O)CCCNC(=O)COC(=O)c1ccc(C#N)cc1 3290523 PHPHYNHRJTWNQX-UHFFFAOYSA-N 318.329 1.175 30 40 DDEB C=CCNC(=O)COC(=O)c1cc(OC)c(OC)cc1OC 3317017 URDFUNZFMUGLES-UHFFFAOYSA-N 309.318 1.171 30 40 DDEB N#Cc1ccc(CN2CCN(C(=O)CCn3cccn3)CC2)cc1 71853553 SYRIMMKVPFPFLG-UHFFFAOYSA-N 323.400 1.489 30 40 DDEB C=CCSC1=C(C(N)=O)[C@@H](c2ccccc2)[C@H](C#N)C(=O)N1 102413782 HRKDLBPKTNOXOK-RYUDHWBXSA-N 313.382 1.656 30 40 DDEB C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCC 2069037 OTYLVKWZQAGAPP-UHFFFAOYSA-N 308.407 1.892 30 40 DDEB O=C(OCC#Cc1ccccc1)c1ccc(-n2cnnn2)cc1 58170955 FLTNWPJGNHPPJS-UHFFFAOYSA-N 304.309 1.871 30 40 DDEB Cn1nc([N+](=O)[O-])c([C@@H](C#N)c2ccccn2)c(Cl)c1=O 3251828 ZYSJYQBAWUHFAF-ZETCQYMHSA-N 305.681 1.392 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1 105508828 DNFXIOPMUOFFSM-CBELSXBGSA-N 311.297 1.736 30 40 DDEB COc1ccccc1/C=N/N=C1\NC(=O)[C@H](CC(=O)O)S1 4184446 IAHJSNGOWBAKDP-UQDQQJHMSA-N 307.331 1.091 30 40 DDEB C#CCOc1ccc(CCNC(=O)CCCn2cncn2)cc1 65474549 HWYJMRGFRRSGIH-UHFFFAOYSA-N 312.373 1.429 30 40 DDEB N#Cc1cnn(CCOC(=O)c2cc3c(s2)CCOC3)c1N 65564894 FKIGESIGKFCVEJ-UHFFFAOYSA-N 318.358 1.328 30 40 DDEB N#Cc1ccccc1NC(=O)[C@H](CC(=O)O)NCc1ccco1 4575924 LITXADBGBNACOM-AWEZNQCLSA-N 313.313 1.723 30 40 DDEB CCOc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1OC 15587621 SYYMBVVHAOCVSL-CXUHLZMHSA-N 302.334 1.932 30 40 DDEB C#CCNC(=O)NCC(=O)Nc1ccc(Br)cc1C 9390304 CXZZERBJTQCVQD-UHFFFAOYSA-N 324.178 1.628 30 40 DDEB CC[C@H](C#N)NC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 69537677 MKTAKBGUNXZFGU-UONOGXRCSA-N 315.373 1.462 30 40 DDEB COCCN/C(=N/[C@@H](C)[C@@H]1CCCO1)NCCc1ccccn1 75583071 ZXJFWRABOKRIJI-HOCLYGCPSA-N 320.437 1.373 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(C)cc1 218316448 RHAFMNRDZWGJTA-DZKIICNBSA-N 321.398 1.969 30 40 DDEB COCCNC(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 78813193 FJDDZQDFJBPNDJ-HNNXBMFYSA-N 302.378 1.052 30 40 DDEB N#Cc1cccc(OCCCN2CCC[C@H](CC(N)=O)C2)c1 95418521 JHCGFCFZDYXXKE-OAHLLOKOSA-N 301.390 1.915 30 40 DDEB COC(=O)[C@H](C#N)[C@](C#N)(C(=O)OC)[C@@H]1CCCCCC1=O 85409319 YXDVCPLEVGUDPU-JRPNMDOOSA-N 306.318 1.132 30 40 DDEB C=CCc1ccc(OCC(=O)N2CC[C@@H](C(N)=O)C2)c(OC)c1 41128832 NTZANVQEVQBMCM-CYBMUJFWSA-N 318.373 1.136 30 40 DDEB C=CCNC(=O)CSc1nncn1-c1ccccc1OC 2627896 DZGAAPMVWZFFCV-UHFFFAOYSA-N 304.375 1.670 30 40 DDEB C=CCSC1=C(C(N)=O)[C@H](c2ccccc2)[C@H](C#N)C(=O)N1 102413781 HRKDLBPKTNOXOK-NWDGAFQWSA-N 313.382 1.656 30 40 DDEB C/N=C1\S[C@@H](CC(=O)Nc2ccc(N(C)C)cc2)C(=O)N1C 100633723 JIOBBHALQVZNCZ-SUQMRRJOSA-N 320.418 1.641 30 40 DDEB C[C@H]1CCCN(C(=O)COC(=O)COc2ccc(C#N)cc2)C1 3260014 WMSIRGFJDQZUHY-ZDUSSCGKSA-N 316.357 1.739 30 40 DDEB Cc1cc(=O)nc(SC/C(=N\O)c2ccc(O)cc2O)[nH]1 100111713 JVBFNEPOFNGKFS-MHWRWJLKSA-N 307.331 1.460 30 40 DDEB CCS(=O)(=O)N1CCC(NCc2cc(C#N)n(C)c2C)CC1 44934026 XDIKGBDPHDKZPC-UHFFFAOYSA-N 324.450 1.109 30 40 DDEB N/C(=N\OS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1 3905226 LSEBARXKRPYROP-UHFFFAOYSA-N 311.750 1.761 30 40 DDEB C=CCn1c(S)nnc1CC(=O)Nc1cccc(OC)c1 4739037 NALPJVRVJPLRJY-UHFFFAOYSA-N 304.375 1.943 30 40 DDEB C=CCOc1ccc(CNCCSc2nnnn2C)cc1 4998025 VYZJWJWHIZBNHS-UHFFFAOYSA-N 305.407 1.657 30 40 DDEB CN1CCC(N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)CC1 95996865 OUCDIYPKXGRTSL-JSGCOSHPSA-N 308.426 1.429 30 40 DDEB CC/N=C(/NCc1ccccc1CN1CCOCC1)NC1CC1 95948136 XDJUCQIMUCCVAX-UHFFFAOYSA-N 316.449 1.736 30 40 DDEB CCS(=O)(=O)[C@@H]1CC[C@@](C=O)(NC(=O)OC(C)(C)C)C1 217952781 QJVTVLLWEUJMOL-ZWNOBZJWSA-N 305.396 1.436 30 40 DDEB N#Cc1ccc(F)c(CNC(=O)N[C@@H]2CCN(CC3CC3)C2)c1 96440562 CDIMQUDKYKMEAE-OAHLLOKOSA-N 316.380 1.981 30 40 DDEB CCN1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1ccc(F)cc1 12438267 WERBFKCUZXQZNG-AQUFRFDZSA-N 316.379 1.854 30 40 DDEB N#Cc1ncccc1N1CCO[C@@H](C(=O)N2CCCCC2)C1 2086848004 OBUXHXZCNFPQFD-OAHLLOKOSA-N 300.362 1.171 30 40 DDEB C=CCNC(=O)CN1CCC(NC(=O)c2ccc(C)s2)CC1 51098920 IDVIQEHTRIRPPO-UHFFFAOYSA-N 321.446 1.553 30 40 DDEB CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)cc1 813512 UUFFFEGXLIJDOF-CQSZACIVSA-N 300.314 1.893 30 40 DDEB COc1ccc(CN2CCN(C(=O)C(C)(C)C#N)CC2)cc1 42127833 RPYJBIBYQNZZCF-UHFFFAOYSA-N 301.390 1.889 30 40 DDEB CO[C@@H]1C[C@H](O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](C)O1 4994949 PNKAKHFURWYOSW-PYJNHQTQSA-N 316.375 1.211 30 40 DDEB N#Cc1ccccc1OCCOc1ccc(S(N)(=O)=O)cc1 26911728 YOGWNLMLNSVPPA-UHFFFAOYSA-N 318.354 1.663 30 40 DDEB COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@@H](C(=O)O)S2)cc1 13136323 GGGAIFBVFDAWTG-AXLKIAQESA-N 321.358 1.482 30 40 DDEB COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(C)C1=O 4681215 LKNNOYMBUYUFRD-ZBMWDBOJSA-N 320.326 1.634 30 40 DDEB C=CCN1C(=O)/C(=C/c2ccc(OC)cc2C)C(=O)NC1=S 408903746 YFZNMBYYSGWUFE-UKTHLTGXSA-N 316.382 1.816 30 40 DDEB CCC(=O)N1CC[C@H](NC(=O)N[C@@H](C)c2cccc(C#N)c2)C1 89941571 QCMVZWYWRMNFSV-WFASDCNBSA-N 314.389 1.929 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)NC[C@](C)(O)[C@@H](C)CC)c1 77845407 UQGUVOPBHOCKCQ-SJCJKPOMSA-N 302.374 1.520 30 40 DDEB CCO[C@@H]1C[C@H](O)C12CCN(C(=O)C#Cc1ccccc1)CC2 96446819 FPTISEUQPOOIDS-DLBZAZTESA-N 313.397 1.817 30 40 DDEB N#Cc1cccnc1N1CCC[C@@H](C(=O)N2CCOCC2)C1 54886915 WHHYGEIRJOFSQK-CQSZACIVSA-N 300.362 1.028 30 40 DDEB COc1ccc(S(=O)(=O)N/N=C/c2ccccn2)cc1OC 1582170 VEHHUUYLVPSITQ-MHWRWJLKSA-N 321.358 1.411 30 40 DDEB N#CCC(=O)Nc1ccc(C(=O)NCCCn2ccnc2)cc1 6647626 AJPVTVYJZHKZBL-UHFFFAOYSA-N 311.345 1.555 30 40 DDEB CSc1ncc(C#N)c(N2CCC(NC(=O)C3CC3)CC2)n1 2298174070 ANACPCQIAKOMLD-UHFFFAOYSA-N 317.418 1.565 30 40 DDEB CC(C)OCCN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 25603125 BQGMZQBHBWJLRX-MRXNPFEDSA-N 301.346 1.750 30 40 DDEB CN1C(=O)[C@H]2SC(=NNc3ccccc3)S[C@H]1C(=O)N2C 104189670 VYVAFSCPCUEYGO-TXEJJXNPSA-N 322.415 1.432 30 40 DDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)c2cccnc2)[C@@H]1SC 62716342 JYUHFPGJCOHWHV-HNNXBMFYSA-N 320.370 1.587 30 40 DDEB Cc1ccn(CC(=O)N2CCc3ccccc3C2)c(=O)c1C#N 97375716 BYAQIEUDOGMSLJ-UHFFFAOYSA-N 307.353 1.613 30 40 DDEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CCCn2ccnc2)C1=O 97114848 KUMCYBGOPAHCGY-KRWDZBQOSA-N 323.356 1.612 30 40 DDEB Cn1ccc(CN2CC[C@H](CNc3ncccc3C#N)C2)cc1=O 65502643 KAHQCVLWDMSQCU-OAHLLOKOSA-N 323.400 1.586 30 40 DDEB C=CCN(CC=C)C(=O)COc1cc(OC)ccc1C(N)=O 14199371 FOXHWMVMRQCZTN-UHFFFAOYSA-N 304.346 1.374 30 40 DDEB Cc1nc(C(=O)N2CCn3c(nnc3C(C)C)C2)ccc1C#N 69770489 CNOSTSBWENOVKL-UHFFFAOYSA-N 310.361 1.633 30 40 DDEB N#Cc1cc(N)c(N2CCOCC2)n1Cc1cccc(F)c1 225868820 RPJJJQKWPNSESJ-UHFFFAOYSA-N 300.337 1.966 30 40 DDEB C#CCN(CC(=O)NC(=O)NCC=C)[C@H]1CCc2ccccc21 52845785 YDXCCYJBIJKJAK-INIZCTEOSA-N 311.385 1.621 30 40 DDEB CN1c2ccccc2N(C2CCN(CC#N)CC2)S1(=O)=O 575414162 AHWDASPKTSEQNJ-UHFFFAOYSA-N 306.391 1.176 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2CCCN(C3CCC3)CC2)cc1 826779317 ULPNFSFVZFYVGQ-UHFFFAOYSA-N 319.430 1.807 30 40 DDEB CCOC(=O)NC(=O)/C(=N/Nc1ccc(F)cc1F)C(C)=O 100326907 GSLVVRBEBZFAOE-WOJGMQOQSA-N 313.260 1.594 30 40 DDEB N#Cc1cccnc1NCCCN1CCN(c2ncccn2)CC1 23888310 JFNHZZGOQYKJCU-UHFFFAOYSA-N 323.404 1.367 30 40 DDEB C=CCNC(=O)[C@@H](C)N1CCCN(c2ccccc2C#N)CC1 48364062 SZLKUGADXDUALA-OAHLLOKOSA-N 312.417 1.761 30 40 DDEB CN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1 19789426 IQBDGZHBPLZUOT-UHFFFAOYSA-N 304.419 1.294 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C#N)C(=O)O 218080538 MQSJZEFYMXXJQY-OUCADQQQSA-N 309.343 1.190 30 40 DDEB Cc1cnc(N2CCOCC2)cc1B1OC(C)(C)C(C)(C)O1 265540687 OHRWYASTLWLTMH-UHFFFAOYSA-N 304.199 1.526 30 40 DDEB N#C[C@H]1CSCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 282068765 YDZYPCWYTUTIIQ-JTQLQIEISA-N 313.360 1.224 30 40 DDEB Cc1ccc(S(=O)(=O)NCC#CCN2CCCC2)c(C)c1 75164701 NBOQXANNDBVTFS-UHFFFAOYSA-N 306.431 1.681 30 40 DDEB N#CCCN(CCC#N)C(=O)CSC(=S)N1CCCC1 9256732 XVETUCGHVHXADF-UHFFFAOYSA-N 310.448 1.756 30 40 DDEB C=CCc1cc(/C=C2/NC(=S)NC2=O)cc(OCC)c1O 15012470 ZMWRPMNQOWZZKT-YRNVUSSQSA-N 304.371 1.865 30 40 DDEB COC(=O)[C@H](c1ccccc1Cl)N1CCN(CC#N)CC1 43612017 UJMTZPHFKRKTIJ-AWEZNQCLSA-N 307.781 1.695 30 40 DDEB C=C(C)CNC(=S)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 3253571 WDDUZRWOJZZFTM-GIDUJCDVSA-N 322.346 1.698 30 40 DDEB CC(=O)O[C@]1(C#N)C[C@H]2O[C@H]1[C@H]1N=NN(C(=O)OC(C)(C)C)[C@@H]12 102957472 IELUVYFANJILHH-TUYISWAISA-N 322.321 1.338 30 40 DDEB Cn1nnnc1SCC(=O)Nc1ccc(C#N)c(Cl)c1 3339182 UVLDCMFRCVROHJ-UHFFFAOYSA-N 308.754 1.466 30 40 DDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(O)cc1 5009274 BLGWFYMLZHYXLN-UHFFFAOYSA-N 306.325 1.985 30 40 DDEB N#Cc1cc(F)ccc1CN1CCC(N2CCNC2=O)CC1 69367675 OLHWOQFXIBYKSN-UHFFFAOYSA-N 302.353 1.687 30 40 DDEB C=C(Br)CN1C(=O)c2ccccc2CS1(=O)=O 69594416 OYRBNFXWUIQDEV-UHFFFAOYSA-N 316.176 1.881 30 40 DDEB Cc1nn(C[C@H](O)COc2ccc(C#N)cc2)c(C)c1[N+](=O)[O-] 8706019 JSOUFUAQRXQWJX-ZDUSSCGKSA-N 316.317 1.720 30 40 DDEB CCC(=O)N1CC[C@@H](NCc2cc(C#N)n(C)c2C)[C@H](C)C1 84718243 ZRRCVHFTWGAMHH-MLGOLLRUSA-N 302.422 1.942 30 40 DDEB C=CCn1nc(NC(C)=O)c(C(=O)OCC)c1Br 225807304 WVRDFSDJVDCWGM-UHFFFAOYSA-N 316.155 1.967 30 40 DDEB CO[C@H](C)c1nc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)cs1 95406432 RYQNNKOYEYUNFC-MRVPVSSYSA-N 320.330 1.840 30 40 DDEB CC(C)[C@H](C#N)N1CCN(C(=O)Cc2ccc(O)cc2)CC1 95416884 IOGQVWLZLHGNJU-INIZCTEOSA-N 301.390 1.627 30 40 DDEB N#Cc1nn(-c2ccccc2C(F)(F)F)nc1N1CCOCC1 256046280 DXQDTYODGRKLNQ-UHFFFAOYSA-N 323.278 1.994 30 40 DDEB CCON=C(/C=C/[C@@H](C)[N+](=O)[O-])CNC(=O)c1cccnc1 299888255 BSMGQVOYPQZEOC-ONOQPCQCSA-N 306.322 1.425 30 40 DDEB NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1cccnc1 40288568 SNOXNNYYSUDYDH-AWEZNQCLSA-N 309.329 1.399 30 40 DDEB Cc1cc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c(C)[nH]1 31458492 NCGNVYFGDRIHBX-UHFFFAOYSA-N 312.329 1.044 30 40 DDEB O=C(OCC#Cc1ccccc1)c1cnc2ccccn2c1=O 56232281 DHCSTSMPHHNKIW-UHFFFAOYSA-N 304.305 1.903 30 40 DDEB N#CCCn1ncc2c(N[C@@H](C(N)=O)c3ccccc3)ncnc21 97200243 GPPPAPZBFMDLRT-CYBMUJFWSA-N 321.344 1.378 30 40 DDEB N#Cc1cccc(CNC(=O)N2CCN(c3ncccn3)CC2)c1 44968973 WNKIADXJRGBMIA-UHFFFAOYSA-N 322.372 1.380 30 40 DDEB N#Cc1ccc(CNC[C@@]2(N3CCOCC3)CCSC2)cc1 71825251 VUYOPGREERMVQL-KRWDZBQOSA-N 317.458 1.856 30 40 DDEB N#CCc1ccc(OCC(=O)N2CCO[C@@H]3CCC[C@H]32)cc1 71830070 QNIVHOYTTBJPKX-HZPDHXFCSA-N 300.358 1.911 30 40 DDEB Cc1ccn(CCn2cnc3ccsc3c2=O)c(=O)c1C#N 97094756 ONCMTNXAIOUOIT-UHFFFAOYSA-N 312.354 1.500 30 40 DDEB C#CCNC(=O)N[C@H]1CCN(Cc2cnc(C)s2)C[C@H]1C 95400327 SBTYNMPAIXVGOK-RISCZKNCSA-N 306.435 1.594 30 40 DDEB C/N=C(/NCc1cccc(NC(=O)CN(C)C)c1)N1CCCC1 95947706 ZOSNDFIHRRUGOB-UHFFFAOYSA-N 317.437 1.358 30 40 DDEB C#CCN(C(=O)c1ccc(CNS(C)(=O)=O)o1)C1CCCC1 89486818 HCDBXNLGLWJUDP-UHFFFAOYSA-N 324.402 1.347 30 40 DDEB CC(C)CN1CC[C@@H](C(=O)N2CCN([C@@H](C#N)C(C)C)CC2)C1 89840155 UUQZQTDTRGQMDX-SJORKVTESA-N 320.481 1.657 30 40 DDEB COC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O 252517028 ZAAOVXCKPQAKPW-MGPQQGTHSA-N 309.343 1.082 30 40 DDEB CCOc1cc(C=Nn2cnnc2)cc([N+](=O)[O-])c1OCC 16688404 PXSBZEVAHDJIMP-UHFFFAOYSA-N 305.294 1.866 30 40 DDEB COC(=O)[C@@H](C#N)[C@@](C#N)(C(=O)OC)[C@@H]1CCCCCCC1=O 85409305 LHCMXSTVBVFKTQ-HSMVNMDESA-N 320.345 1.522 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)C[C@H]3CCCO3)CC2)c1 47074918 KCSVZEVHTRZRNW-CQSZACIVSA-N 300.362 1.171 30 40 DDEB NC(=O)c1ccc[n+](CC(=O)Nc2ccccc2OC(F)F)c1 3564411 WLBFGXHUHMTFFN-UHFFFAOYSA-O 322.291 1.313 30 40 DDEB CCc1nn2c(=N)c(C#N)n[nH]c2c1-c1ccc(OC)c(OC)c1 102004558 FFOGDFSISWLWNT-UHFFFAOYSA-N 324.344 1.655 30 40 DDEB C=CCNC(=O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1 59505724 DHOJELUHWYDMRN-UHFFFAOYSA-N 307.309 1.798 30 40 DDEB 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(O)cc1O 100231904 SARFGFVEVQWMID-LSTQXCIKSA-N 324.336 1.485 30 40 DDEB N#Cc1ccnc(N2CCN(Cc3nccn3C(F)F)CC2)c1 29452325 KMRHKMHTFXAIHL-UHFFFAOYSA-N 318.331 1.867 30 40 DDEB Cc1nnc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)s1 12920574 XXZBIOKSWXEPFM-UHFFFAOYSA-N 317.374 1.595 30 40 DDEB Cc1cn2c(n1)CC[C@@H](NC(=O)[C@@H](C)Oc1ccccc1C#N)C2 65474251 ZWWIUWCQPJGQKU-UKRRQHHQSA-N 324.384 1.962 30 40 DDEB C[C@](C#N)(COc1ccc(F)c(F)c1)NC(=O)c1csnn1 95431783 VQFKSGLERUKVQG-ZDUSSCGKSA-N 324.312 1.907 30 40 DDEB C#CCOc1ccc2ccccc2c1C=C1C(=O)NC(=O)NC1=O 408806620 FWSISXXRANKKNV-UHFFFAOYSA-N 320.304 1.601 30 40 DDEB CCOc1ccccc1[C@H]1[C@]2(C#N)C(N)=NC3(OCCO3)[C@]12C#N 55220719 GBJINCAZSNAIRT-NUEKZKHPSA-N 324.340 1.274 30 40 DDEB CCc1ccc(C(=O)N2CCN(c3cnc(C#N)cn3)CC2)cc1 121344511 RKHFOVKKYRVHFC-UHFFFAOYSA-N 321.384 1.873 30 40 DDEB N#Cc1c(O)nc(O)nc1Nc1ccc(N2CCOCC2)cc1 46088734 UAPHSNBGGXSCHC-UHFFFAOYSA-N 313.317 1.340 30 40 DDEB Cc1ccccc1-c1c(C#N)c(N)nc2c1c(=O)n(C)c(=O)n2C 91690412 WTAZJDZTJBASQH-UHFFFAOYSA-N 321.340 1.062 30 40 DDEB COCCN1CCCN(C(=O)Cc2ccc(C#N)cc2)CC1 299527713 BHHUUHLFBGOECG-UHFFFAOYSA-N 301.390 1.281 30 40 DDEB CCN1CCN(CC/N=C(/N)N[C@@H](C)c2ccccc2)CC1 75583744 NHYUTZNUTIDVPM-HNNXBMFYSA-N 303.454 1.289 30 40 DDEB Cn1cc(CN2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)cn1 1889078552 YHMNPWOSQKMPDR-CVEARBPZSA-N 308.389 1.397 30 40 DDEB C=CCNC(=O)[C@H](C)Sc1nc(C(=O)OCC)ccc1C#N 32899303 BWFMPSBDIWTQSG-JTQLQIEISA-N 319.386 1.913 30 40 DDEB Cc1n[nH]c([C@@H]2CN(CCOc3ccccc3C#N)CCO2)n1 76048656 FQMMWWVEZCKPMR-HNNXBMFYSA-N 313.361 1.437 30 40 DDEB CN(Cc1cccc(C#N)c1)C(=O)c1cccc(OCC(N)=O)c1 25105808 IGLNHEZTRLDVQO-UHFFFAOYSA-N 323.352 1.695 30 40 DDEB COc1ccccc1NC(=S)N/C=C1/C(=O)C=C(C)OC1=O 104305413 MSUCGFHCHXWEDO-NTMALXAHSA-N 318.354 1.895 30 40 DDEB N#Cc1ncn(CC(=O)N[C@@H]2CCOc3ccccc32)c1C#N 97379798 OGGUVGMAKXCIGF-GFCCVEGCSA-N 307.313 1.266 30 40 DDEB CN(C)c1ncccc1CN/C(=N/C1CC1)NC[C@H]1CCCO1 72723066 GRUUUALCGFAADL-OAHLLOKOSA-N 317.437 1.524 30 40 DDEB Cc1cc(=O)[nH]c(/N=C(/N)NCCc2c[nH]c3ccccc23)n1 19944488 SUTDHLDPXDLEKT-UHFFFAOYSA-N 310.361 1.338 30 40 DDEB biogenic CC1(C)CC(=O)c2c(O)cc(OCC(=O)NCC#N)cc2O1 13691293 BDTCNQNNNDBKHH-UHFFFAOYSA-N 304.302 1.155 30 40 DDEB biogenic N#Cc1ccccc1NC(=O)C[C@@H](NC[C@@H]1CCCO1)C(=O)O 28232172 DAAQKOMFDRQDAT-GXTWGEPZSA-N 317.345 1.109 30 40 DDEB COC[C@@H](C)N/C(N)=N/C[C@@H]1CCN(c2ccccc2OC)C1 72272554 OERJUZNQVDISLE-KGLIPLIRSA-N 320.437 1.461 30 40 DDEB C=CCCS(=O)(=O)N1CCC[C@H](c2nncn2C(C)C)C1 96500821 GLEALEQUHZDIKF-ZDUSSCGKSA-N 312.439 1.944 30 40 DDEB CS(=O)(=O)OC[C@H]1CCN(C(=O)OCc2ccccc2)C1 98181632 CKSDZCLLZFZOLI-ZDUSSCGKSA-N 313.375 1.621 30 40 DDEB C=CCN1C(=O)COC2(CCN(Cc3nccn3C)CC2)[C@@H]1C 96070253 WYJOXCLZIWBUIL-AWEZNQCLSA-N 318.421 1.188 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)c1 24831977 SXQIJDJMQUTVHJ-UHFFFAOYSA-N 324.359 1.984 30 40 DDEB CN1CCN(CCCN(C)C(=O)C2(C#N)CCCCC2)CC1 71896514 DAHYJVVAIAOIIR-UHFFFAOYSA-N 306.454 1.556 30 40 DDEB C[C@]1(CCOCc2ccccc2)NC(=O)N(CCC#N)C1=O 4945819 YPWKFTAAFUGSQQ-MRXNPFEDSA-N 301.346 1.817 30 40 DDEB CCCNC(=O)CN1CCN(c2cccc(Cl)c2C#N)CC1 57326826 AFZFVLVALLDJAG-UHFFFAOYSA-N 320.824 1.860 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c(F)c1 58313156 DVPSMDKMCYNGSQ-UHFFFAOYSA-N 318.352 1.272 30 40 DDEB Cc1nc(/N=C(\N)Nc2cccc(Cl)c2)[nH]c(=O)c1CC#N 20503621 YZPQOPNIFAFXLO-UHFFFAOYSA-N 316.752 1.856 30 40 DDEB CC(C)N(CCC#N)C(=O)CCNC(=O)OCC(F)(F)F 69980099 JBGBQZZQCCQPSE-UHFFFAOYSA-N 309.288 1.816 30 40 DDEB CCN(CC)CC/N=C(/N)NCCc1ccc2c(c1)OCCO2 72272388 KZDFXGATHSPZPM-UHFFFAOYSA-N 320.437 1.246 30 40 DDEB CCN1CCN(C[C@@H](C)CNC(=O)c2sccc2C#N)CC1 112921942 NJCDLNHWNBVEIL-ZDUSSCGKSA-N 320.462 1.623 30 40 DDEB C[C@H]1COC[C@H](C)N1CCS(=O)(=O)c1ccc(C#N)cc1 81515353 HOIZCSMOHFKNGL-STQMWFEESA-N 308.403 1.441 30 40 DDEB CN(C)CCN1CCC(CNCc2ccc(C#N)cc2)CC1 71857556 ZMEWXFHJDBIQOG-UHFFFAOYSA-N 300.450 1.921 30 40 DDEB Cc1cc(C)c2c(C(=O)O)c(F)c(/C=N/NC(N)=S)nc2c1 96171814 SGHGSYIUGLXCRI-YAXRCOADSA-N 320.349 1.856 30 40 DDEB C[C@@H]1CCC(=O)C=CC(=O)O[C@H](C)CC[C@H](O)C=CC(=O)O1 2048392509 BKJDRLKIIICLOD-UPJWGTAASA-N 310.346 1.466 30 40 DDEB CC[C@@H]1CN(C(=O)CCc2c(C)nn(CCC#N)c2C)CCO1 30850249 NBAIBLZJCGENRS-OAHLLOKOSA-N 318.421 1.984 30 40 DDEB Cc1[nH]c(=O)nc(SCC(=O)NC2CCCCCC2)c1C#N 32776368 IYHHCRWNYCECGC-UHFFFAOYSA-N 320.418 1.881 30 40 DDEB CCOC(=O)N1CCN(/C=C2/Oc3cc(O)ccc3C2=O)CC1 103025093 KKRSMVGIGAXVGC-GXDHUFHOSA-N 318.329 1.583 30 40 DDEB COC(=O)/C=C1\SC(N/N=C/c2ccc(C)cc2)=NC1=O 501851 LTYQDOXGTJVUON-PDAQCIJPSA-N 303.343 1.605 30 40 DDEB CN1C(=O)[C@@H]2SC(=NNc3ccccc3)S[C@H]1C(=O)N2C 1558234 VYVAFSCPCUEYGO-RYUDHWBXSA-N 322.415 1.432 30 40 DDEB C=CCNC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O 1808079 JZYXFNBSHNZIOV-CQSZACIVSA-N 300.358 2.000 30 40 DDEB C[C@H](OC(=O)c1nccnc1N)C(=O)Nc1ccccc1C#N 22405565 PZTGBKWQVXKEFZ-VIFPVBQESA-N 311.301 1.114 30 40 DDEB COc1ccc([C@@H]2[C@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 4179703 CRBTYCHNJPGQIV-ARFHVFGLSA-O 322.344 1.104 30 40 DDEB CC[C@@]1(C)NC(=O)N(/N=C/c2cc(OC)c(O)c(OC)c2)C1=O 3310342 FQJPKXMUQPLVCH-FUXXUDPSSA-N 321.333 1.464 30 40 DDEB Cc1cc(NC(=O)Cn2cnnc2C#N)ccc1Br 48380835 ISCFRZLLDAFNPH-UHFFFAOYSA-N 320.150 1.859 30 40 DDEB NC(=O)c1ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc1 48310966 IOQMPYNFAVYKLV-UHFFFAOYSA-N 315.244 1.391 30 40 DDEB C=CCNC(=O)CC[C@H]1N=C(O)N(CCc2ccccc2)C1=O 36589885 XZLADKCOJFSECF-CQSZACIVSA-N 315.373 1.436 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)NCC[C@H]1CCCNC1 70430981 LHVQJXUIRIPWCR-CYBMUJFWSA-N 307.419 1.535 30 40 DDEB C=CCNC(=O)NC(=O)CN1CCC(Cc2ccccc2)CC1 9882597 VDQUOICLXRNXCO-UHFFFAOYSA-N 315.417 1.953 30 40 DDEB CC/N=C(\NCc1sccc1C)NC[C@H]1CN(C)CCN1C 97014053 BPTJUPAEPGKHJN-AWEZNQCLSA-N 323.510 1.357 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N1C[C@@H]2CCCN2C[C@@H]1C 72285268 SYZZXNCAUVWDPZ-ZFWWWQNUSA-N 319.430 1.724 30 40 DDEB N#CCCCS(=O)(=O)N1CCO[C@@H](CCc2ccccc2)C1 95939473 CFVNUABZZRSSGC-INIZCTEOSA-N 322.430 1.954 30 40 DDEB C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(c1cnccn1)C2 96229623 TVMKEGXLEPBUHN-QGZVFWFLSA-N 315.421 1.164 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H]([C@@H](C)N)C1 70431035 TXYIXURMRFUECX-TZMCWYRMSA-N 307.419 1.615 30 40 DDEB Cc1cc([C@@H](C#N)C(=O)[C@@H]2CC(=O)N(CC3CC3)C2)nc(C)n1 75439598 RVONWSXESRNAAY-ZIAGYGMSSA-N 312.373 1.528 30 40 DDEB N#CCCN(CCN1CCOCC1)Cc1csc([N+](=O)[O-])c1 81211953 ASMJFRNEIXBQCJ-UHFFFAOYSA-N 324.406 1.704 30 40 DDEB C#CCN1C(=O)[C@](O)(CC(=O)c2cccnc2)c2ccccc21 2442270 AGGFRZLVJXEHCB-SFHVURJKSA-N 306.321 1.522 30 40 DDEB O=C(N[C@@H](C(=O)NO)[C@@H](NO)c1ccccc1)c1ccccc1 4522197 AFFHPTMDJNPBLI-UONOGXRCSA-N 315.329 1.011 30 40 DDEB Cc1ccc(C)c(N2N=C(/C(O)=N/S(C)(=O)=O)CCC2=O)c1 44966066 VRBPVCTYRIWTBB-UHFFFAOYSA-N 323.374 1.702 30 40 DDEB Cc1nn(CC(=O)Oc2ccc(C#N)cc2)c(C)c1[N+](=O)[O-] 14468923 GDKOXAYAAGVHNO-UHFFFAOYSA-N 300.274 1.885 30 40 DDEB C=CCn1c(C)cc(C(=O)CN2CCC(C(=O)NC)CC2)c1C 69518440 PFYNJNKKLYYMLD-UHFFFAOYSA-N 317.433 1.932 30 40 DDEB CC/N=C(/NCCOCC)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1 95963583 HNPDQDLVFNCTOP-ARFHVFGLSA-N 308.470 1.405 30 40 DDEB C[C@@H]1OCC[C@H]1C(=O)Nc1ccc(-n2cc(C#N)c(N)n2)cc1 95983301 TVYLYIFTSXUTHQ-IINYFYTJSA-N 311.345 1.690 30 40 DDEB N#Cc1cccnc1N1CC[C@@H](Nc2ccc3nccn3n2)C1 548021008 DGRKVIWPQDQUIL-CYBMUJFWSA-N 305.345 1.687 30 40 DDEB O=C1C[C@@H](/C(O)=N/c2ncn[nH]2)CN1Cc1ccc(F)cc1 31809418 RDYGNXUOYLTQIR-SNVBAGLBSA-N 303.297 1.581 30 40 DDEB C=CCN1/C(=N\C(=O)CCC)S[C@H]2CS(=O)(=O)C[C@@H]21 96901145 XMTQMOBJTDTIHE-SCADTSMHSA-N 302.421 1.070 30 40 DDEB CC1CCN(/C(N)=N/C[C@H]2CCCN(c3ncccn3)C2)CC1 93882634 FMPKEUISGVCPCB-OAHLLOKOSA-N 316.453 1.740 30 40 DDEB C=CCNC(=O)CN1CCN(CCOC2CCCCCC2)CC1 96411880 WYHLFPKPJVGBBM-UHFFFAOYSA-N 323.481 1.646 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(CC)cc2)[C@H]1S(C)(=O)=O 242687726 USVLZAOTLRBFIX-IIAWOOMASA-N 321.398 1.832 30 40 DDEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@H]([N+](=O)[O-])[C@H]2c1cccs1 100255117 GJDWWZRWWXBBOT-WCBMZHEXSA-N 322.346 1.548 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)c1ccc(-n2nc(C)cc2C)c(F)c1 102759098 YGBRMFGSSKYVPO-GFCCVEGCSA-N 314.320 1.697 30 40 DDEB CCN(C[C@@H](C)C(=O)OC)S(=O)(=O)c1ccccc1C#N 65522161 QZORBDSXKFNLPR-LLVKDONJSA-N 310.375 1.378 30 40 DDEB CCc1nnc(S)n1/N=C/c1ccc(N2CCOCC2)cc1 6407006 GVWCLUPFZLWMFH-LFIBNONCSA-N 317.418 1.848 30 40 DDEB CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)c1cccc(C#N)c1 65607419 OZSRFKNXZMAMRM-CQSZACIVSA-N 317.414 1.940 30 40 DDEB C[C@@](O)(CNS(=O)(=O)c1ccc(F)c(C#N)c1)c1ccco1 95433235 VHUMJIZDZNFHSU-CQSZACIVSA-N 324.333 1.476 30 40 DDEB C=CCN/C(=N/CCCOCC)NC[C@H]1CCN(C(C)C)C1 69514305 BGNDBSUVARRAJD-MRXNPFEDSA-N 310.486 1.865 30 40 DDEB N#Cc1cccc(NC(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)c1 71846748 CZKCOAGVEIEQOJ-HUUCEWRRSA-N 300.362 1.543 30 40 DDEB N#Cc1cc(CN2CC[C@@H](CN3CCOCC3)C2)ccc1F 95965457 MQANTRUJUVLTAB-HNNXBMFYSA-N 303.381 1.851 30 40 DDEB CC1CCN(CCNS(=O)(=O)c2cccc(C#N)c2)CC1 45745071 PYEVEXZDYXQPJR-UHFFFAOYSA-N 307.419 1.568 30 40 DDEB CC(=O)N1CCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1 196150741 VXTRXTCKXASTFR-UHFFFAOYSA-N 301.195 1.890 30 40 DDEB N#Cc1ccc(N2C[C@@]3(CCN(C(=O)C4CC4)C3)CC2=O)cc1 96238843 FPANOHNTWVSUSQ-SFHVURJKSA-N 309.369 1.924 30 40 DDEB C=CCO[C@H]1C[C@H]2CN(C(=O)Cc3ccc(F)cn3)CCN2C1 1565546624 BCAKVCQIISPMLR-HOTGVXAUSA-N 319.380 1.251 30 40 DDEB N#Cc1cccc2cccc(S(=O)(=O)N3CCOCC3)c12 88055 MSYBGHBSMVXWDB-UHFFFAOYSA-N 302.355 1.732 30 40 DDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1F)OC 813449 MQQFKEUBOUIOOV-AWEZNQCLSA-N 323.320 1.729 30 40 DDEB CCOC(=O)C(=N\Nc1ccccc1C)/C(C)=N\NC(N)=S 104125022 QUGCTVAECSMDKS-KXDNKEIFSA-N 321.406 1.535 30 40 DDEB C[C@@H]1CN(C[C@@H](C#N)CCC#N)CCN1c1ccc2nncn2n1 106869133 WRTQLROEMNIEEM-ZIAGYGMSSA-N 324.392 1.078 30 40 DDEB C=CCNC(=O)NC(=O)CN(C)[C@H](C)c1ccccc1OC 26333369 DNAWKOPGZNYDJH-GFCCVEGCSA-N 305.378 1.700 30 40 DDEB C/N=C(\NCc1ccc(OC)c(NC(C)=O)c1)N[C@@H](C)COC 84640342 CHPXJSBFBCNMOB-NSHDSACASA-N 322.409 1.354 30 40 DDEB Cc1ccc(NCCNC(=O)/C=C/c2cccc(C#N)c2)nn1 72281795 KROPPIIAMCVDSL-SOFGYWHQSA-N 307.357 1.898 30 40 DDEB Cc1nc([C@H]2CCCN2CC(=O)N[C@@](C)(C#N)C2CC2)no1 75573077 UYOCTVCCGRTIFL-DOMZBBRYSA-N 303.366 1.323 30 40 DDEB CCN1CCN(CC/N=C(/N)N[C@H](C)c2ccccc2)CC1 75583747 NHYUTZNUTIDVPM-OAHLLOKOSA-N 303.454 1.289 30 40 DDEB COC1=CC(=O)C([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)=CC1=O 1678406 LALMIDHSHXJNPR-ZDUSSCGKSA-N 316.265 1.040 30 40 DDEB biogenic CN(C)C[C@H]1CN(C(=O)c2ccc(C#N)cc2)Cc2nccn2C1 96188260 YOYRSSAMGLFVKM-OAHLLOKOSA-N 323.400 1.589 30 40 DDEB CCN1CCN(c2nn(-c3ccc(C)c(C)c3)nc2C#N)CC1 256047806 OWLGHLFBDBHDNF-UHFFFAOYSA-N 310.405 1.898 30 40 DDEB Cc1cc(C(=O)OCC(=O)Nc2oc(C)c(C)c2C#N)on1 21493062 ZCCWQMKFKNFRKS-UHFFFAOYSA-N 303.274 1.860 30 40 DDEB N#Cc1cc2c(nc1SCC(=O)N1CCOCC1)CCC2 69808 YBDVBABKXGKHHX-UHFFFAOYSA-N 303.387 1.393 30 40 DDEB CCCCNC(=S)N/C=C1/C(=O)Oc2ccccc2C1=O 104300983 BUHXXKHMAIHCJP-PKNBQFBNSA-N 304.371 1.936 30 40 DDEB CN(C)c1oc(-c2ccc(S(=O)(=O)N(C)C)o2)nc1C#N 71284636 ZCXWIQITMAMTLA-UHFFFAOYSA-N 310.335 1.123 30 40 DDEB C=CCNC(=O)[C@H](C)N1CCC(CN2C[C@H](C)O[C@H](C)C2)CC1 69451249 WTACTJNJMKXHHB-XHSDSOJGSA-N 323.481 1.498 30 40 DDEB C[C@H](CC#N)N(C)S(=O)(=O)c1cnn(C2CCOCC2)c1 95432599 LQNYRQAZLZGSNT-LLVKDONJSA-N 312.395 1.157 30 40 DDEB N#Cc1cccc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1 603341036 WIQMBPSANWOWPE-UHFFFAOYSA-N 306.373 1.947 30 40 DDEB CN(CC#N)C[C@@H](O)COc1cc(F)cc(Br)c1 225488537 OXIPSQULZIZIEB-LLVKDONJSA-N 317.158 1.783 30 40 DDEB COc1ccc(/C=C2\S/C(=N/CCO)NC2=O)cc1OC 585659054 GIWWJUPEBZHPIC-WQLSENKSSA-N 308.359 1.256 30 40 DDEB C/N=C1\S[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C 12631880 ZLKFZHYLGOZPNM-ZEIZSXSISA-N 321.358 1.273 30 40 DDEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2 169690722 QGOQLNLJMZZGDZ-LJZAVULNSA-N 324.336 1.946 30 40 DDEB Cc1cc(C(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)no1 1888860461 KQWGADWEOYXFBX-KBPBESRZSA-N 323.356 1.458 30 40 DDEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)C1CCN(S(C)(=O)=O)CC1 620314214 VHHKFICDFVHWCQ-OKILXGFUSA-N 312.435 1.368 30 40 DDEB N#Cc1ccc(N2CCC(C(=O)N3CCSCC3)CC2)nc1 53818205 MBROWOAQGKHTGS-UHFFFAOYSA-N 316.430 1.745 30 40 DDEB C=CCNC(=O)CN1CCN([C@@H](C)c2nc(C(C)C)no2)CC1 23053633 XZJBWMGUXIXGCR-ZDUSSCGKSA-N 321.425 1.174 30 40 DDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5419999 ZHEVHTVPHQVKAS-PMNAPUGNSA-N 324.427 1.304 30 40 DDEB COc1ccc(Br)cc1/C(C)=N/NC1=NCCN1 4770307 WECQZDGNZQWMJJ-LZYBPNLTSA-N 311.183 1.731 30 40 DDEB CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1 408726380 BIOIXSIGWMIADD-MYILWVEVSA-N 313.357 1.877 30 40 DDEB N#Cc1ccc(OCCN2CCO[C@@H](Cn3cccn3)C2)cc1 69392233 BWMSGUGJJJXJRF-QGZVFWFLSA-N 312.373 1.535 30 40 DDEB CCOc1ccccc1[C@@H]1[C@]2(C#N)C(N)=NC3(OCCO3)[C@]12C#N 55220716 GBJINCAZSNAIRT-FVQBIDKESA-N 324.340 1.274 30 40 DDEB C/C=C(\C)C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(C)=O)[C@H]1C(C)C 31165921 RCCXCTSYJHNSRE-KOPIJTNESA-N 324.373 1.570 30 40 DDEB biogenic,in-vitro N#CCN1CCc2c(c(COc3cncnc3)nn2CC2CC2)C1 96084935 FIIBPMGJXXWEFG-UHFFFAOYSA-N 324.388 1.544 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc2c(c1)OCO2 254567230 PJMJPIBHOLSXEM-LWWSYDQCSA-N 310.309 1.556 30 40 DDEB CC(C)[C@H](CCO)NS(=O)(=O)c1ccc(F)c(C#N)c1 89791291 YSLUEFUGTUGQLX-ZDUSSCGKSA-N 300.355 1.383 30 40 DDEB CCn1c(S[C@@H](C)C#N)nc2cc(S(N)(=O)=O)ccc21 5083723 PMGKWJZVULZCPY-QMMMGPOBSA-N 310.404 1.708 30 40 DDEB COc1ccc(/C(CCC(=O)O)=N/NC(N)=S)cc1OC 5640275 CMBJLKJDTYLXPK-OQLLNIDSSA-N 311.363 1.106 30 40 DDEB C=CCOc1cc(N(CC)CC)ccc1/C=N/n1nnnc1N 5311745 SSGYYYWKEHTQPI-GZTJUZNOSA-N 315.381 1.549 30 40 DDEB CN(C)S(=O)(=O)c1ccc(COc2cccc(C#N)c2)o1 40538626 YQAZUVIKCUXEGB-UHFFFAOYSA-N 306.343 1.981 30 40 DDEB C#CCCCC/N=C1\NC[C@H]2CN(C(=O)OC(C)(C)C)CCN12 97014411 ZJZNTTWMTNMBLS-AWEZNQCLSA-N 320.437 1.670 30 40 DDEB C[C@H](C#N)OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 3343942 FYPUCXFMHBVSLA-LLVKDONJSA-N 308.359 1.540 30 40 DDEB O=C1O[C@H](CN2CCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1 4722207 HLKJBTYCFCJCMQ-DKTFCQPKSA-N 308.294 1.438 30 40 DDEB CCOc1ccc(/C=N/N=C(\N)c2nonc2N)c(OCC)c1 4866364 LETNRYZYWZSWOO-CAOOACKPSA-N 318.337 1.189 30 40 DDEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/[C@@H]1CCS(=O)(=O)C1 100150018 TXETXFGFFUSCGA-YFQHGYJUSA-N 319.386 1.283 30 40 DDEB CCOc1ccc(C#N)cc1NCC(=O)NC(=O)NC1CC1 58289931 HLPLEVVKSDFDSD-UHFFFAOYSA-N 302.334 1.357 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)NC(=O)c1cccn1C 9451736 RSAKCYIWTNRURP-UHFFFAOYSA-N 313.313 1.241 30 40 DDEB Cc1nn(CC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c(=O)c(C#N)c1C 7384353 ICLHGTKHMCXCAQ-ZIBATOQPSA-N 316.405 1.673 30 40 DDEB C[C@@H](Cn1cccn1)NCC(=O)N(C)C1(C#N)CCCCC1 69382665 QOZDVLFPYQKTKX-AWEZNQCLSA-N 303.410 1.546 30 40 DDEB CCN(CC)C(=O)[C@H]1CSCN1C(=O)c1ccc(C#N)cc1 69507932 VBPCOELLZJGUNK-CQSZACIVSA-N 317.414 1.942 30 40 DDEB C=CCN(Cc1ccc(C#N)cc1)S(=O)(=O)N1CCCC1 69705885 VPIUIXDHWMJCBH-UHFFFAOYSA-N 305.403 1.887 30 40 DDEB CC(=O)C(C(=O)NCc1ccccn1)=C1SC(C(=O)O)S1 62716068 XTBZMGOPHPGLNH-UHFFFAOYSA-N 324.383 1.389 30 40 DDEB CN(C)C(=NCCC(=O)N1CCc2sccc2C1)N(C)C 195529980 AKULJWDVTPNGSD-UHFFFAOYSA-N 308.451 1.502 30 40 DDEB C=CCOC[C@H]1CCC[C@]12CN(C(=O)c1ccno1)CCO2 96159895 UTRPJKCZHUJWPB-CJNGLKHVSA-N 306.362 1.889 30 40 DDEB C=CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)C(=O)NC1=S 12362866 MIUUSBPWRZLMTC-RAXLEYEMSA-N 315.398 1.565 30 40 DDEB C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(C)=O)C[C@@](C)(O)[C@H]1CC=C(C)[C@H]12 12891269 XMJROHDIQQOWTO-GTMMTOLBSA-N 306.358 1.753 30 40 DDEB biogenic CN1CCN(CC#N)C(=O)C12CCN(CC1CCCCC1)CC2 2055812423 OXZMJZGAEASGTF-UHFFFAOYSA-N 318.465 1.699 30 40 DDEB COc1ccccc1NC(=O)CO/N=C(/N)c1cccnc1 54390926 UWJJHJZTFVSFET-UHFFFAOYSA-N 300.318 1.366 30 40 DDEB C/C(=N\Nc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)O 101160146 LCRAMAULHLEZQN-OMCISZLKSA-N 306.347 1.736 30 40 DDEB N#Cc1ccc(CCC(=O)N2CCC[C@H](n3cncn3)C2)cc1 72234781 LCLKYYQVCHSBBH-INIZCTEOSA-N 309.373 1.946 30 40 DDEB COCc1cc(C)nc(SCC(=O)N[C@@H](C)COC)c1C#N 4973667 FPXPDBFESHQRNG-NSHDSACASA-N 323.418 1.651 30 40 DDEB Cc1ccc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1C 7004913 ITXYDFQLGMOFQG-UHFFFAOYSA-N 310.357 1.987 30 40 DDEB C/N=C(/NC[C@@H](C)N1CCOCC1)N[C@@H](C)c1ccc(C)o1 95397526 QJCKAPUSJKTZRB-OCCSQVGLSA-N 308.426 1.535 30 40 DDEB C=CCn1nnnc1SCC(=O)Nc1ccc(N(C)C)cc1 8021433 NLMFUQWPSYJECS-UHFFFAOYSA-N 318.406 1.656 30 40 DDEB Cc1nn(-c2ccccc2)c(CSc2nnnn2C)c1C#N 18222572 CCLBGTINCLBALH-UHFFFAOYSA-N 311.374 1.868 30 40 DDEB C=CCCS(=O)(=O)N1CCC(CCN2CCOCC2)CC1 95420579 IOBYRTNTACLDGV-UHFFFAOYSA-N 316.467 1.327 30 40 DDEB C/N=C(\N[C@@H]1CCN(C(=O)c2ccccc2)C1)N[C@@H]1C[C@@H]1C 97022000 LSNWBMMHBOPINR-NWANDNLSSA-N 300.406 1.475 30 40 DDEB CCS(=O)(=O)C[C@H](C)NC(=O)/C=C/c1cccc(C#N)c1 79094584 OWYLFCUVUUKXAC-GUOLPTJISA-N 306.387 1.511 30 40 DDEB C=CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)C(=O)NC1=S 219414697 RWWXTHLHWNTTQV-XYOKQWHBSA-N 303.387 1.455 30 40 DDEB Cc1ccc(C#N)c(N2CCC[C@@H](C(=O)N3CCOCC3)C2)n1 377913085 OTWVEUGLLGZDBE-OAHLLOKOSA-N 314.389 1.337 30 40 DDEB C=CCn1c(=S)sc2c(=O)n(CCn3cncn3)cnc21 96424835 HPAUNNPEQBQCEG-UHFFFAOYSA-N 320.403 1.467 30 40 DDEB C=CCNC(=O)C1CCN(C(=O)c2cccc(OC)c2)CC1 242550298 CASJDCSNXLOZFV-UHFFFAOYSA-N 302.374 1.850 30 40 DDEB CC(C)N/C(N)=N/Cc1cc(Br)c2c(c1)OCO2 97001333 FOXXNEVIMSMTQN-UHFFFAOYSA-N 314.183 1.991 30 40 DDEB C=CCOc1ccc(/C=C2\NC(=O)N(CC(=O)OC)C2=O)cc1 5006618 VNEZJELBLHZHTL-LCYFTJDESA-N 316.313 1.317 30 40 DDEB COc1ccc(N/N=C2\C(=O)N(CO)N=C2C(F)(F)F)cc1 8207977 GGOBCICSIAJIRC-MFOYZWKCSA-N 316.239 1.173 30 40 DDEB C[C@H](C(=O)N1CCCN(c2ccccc2C#N)CC1)n1cncn1 47138877 CZUCNIDYUJPZIQ-CQSZACIVSA-N 324.388 1.450 30 40 DDEB C#CCOC(=O)c1sc(-c2c(C)c(C)nn(C)c2=O)nc1C 58780170 VSYCPPKYCCIXLE-UHFFFAOYSA-N 317.370 1.619 30 40 DDEB CC(C)=C/C(O)=N/S(=O)(=O)c1ccc(CNC(N)=O)cc1 62677743 JOECIRRUYNZCFT-UHFFFAOYSA-N 311.363 1.466 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)Cn1nc(-c2cccs2)oc1=O 8718558 SNQOELSCHLLOGS-AWEZNQCLSA-N 320.374 1.619 30 40 DDEB CC(=O)C(=NNc1[nH]cnc1C(=O)NC1CCCCC1)C(C)=O 5799104 JQIVAPFZGKTMEK-UHFFFAOYSA-N 319.365 1.418 30 40 DDEB Cc1cc(C)n(C[C@H]2CN(C[C@H](C#N)CCC#N)CCO2)n1 69491275 ZUFATMURBYPDDO-JKSUJKDBSA-N 301.394 1.644 30 40 DDEB Cc1cnn(C[C@H](C)NCC(=O)Nc2sccc2C#N)c1 69585662 WOVNAIUNZPFCHF-NSHDSACASA-N 303.391 1.742 30 40 DDEB N#C[C@@H]1CN(C(=O)CCc2cnn(-c3ccccc3)c2)CCO1 69703214 AFOPDQPFHZESGM-MRXNPFEDSA-N 310.357 1.556 30 40 DDEB CN/C(=N\CC(=O)N1CCc2ccccc21)NCc1ccco1 72270964 MVFAUOPJZDNHSR-UHFFFAOYSA-N 312.373 1.534 30 40 DDEB Cc1nn(CC(=O)N2CCc3sccc3C2)c(N)c1C#N 89512586 JZEHZHDRAKGWDX-UHFFFAOYSA-N 301.375 1.292 30 40 DDEB C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 32649704 AZMVMNGZKZDLDO-CYBMUJFWSA-N 308.403 1.390 30 40 DDEB C=CCN1CCN(C)C2(CCN(Cc3cccnc3)CC2)C1=O 96230080 WRHUIZUAPVYSLH-UHFFFAOYSA-N 314.433 1.376 30 40 DDEB Cn1cc(C#N)c(NC(=O)N[C@@H](CCCO)c2ccccc2)n1 585140015 ASZLQWRFNZWZSS-AWEZNQCLSA-N 313.361 1.927 30 40 DDEB O=C(Cn1cnnn1)Nc1cccc(C#Cc2cccs2)c1 40493516 MKAKZGSLKXZLQN-UHFFFAOYSA-N 309.354 1.773 30 40 DDEB C=CCN1C(=O)N=C(O)/C(=C(\C)NCCN2CCCCC2)C1=O 1274229 DHPJBWNDXCQFCR-SEYXRHQNSA-N 320.393 1.441 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)C3CC(F)(F)C3)CC[C@H]2C1 1565548982 KLGGUOYDAOBBQJ-GXTWGEPZSA-N 314.376 1.767 30 40 DDEB Cn1nc(CNC(=O)c2cccc(C#N)c2)c2ccccc2c1=O 75148913 AMNPBNKVZJPKNF-UHFFFAOYSA-N 318.336 1.735 30 40 DDEB N#Cc1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc12 20029638 KPOZLMZIMGSNNP-UHFFFAOYSA-N 322.372 1.371 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)NCC3CCCC3)CC2)nc1 50147569 WOXZHNCTQZRJBJ-UHFFFAOYSA-N 313.405 1.975 30 40 DDEB CC[C@H](C)NC1=C(OC)C(=O)C(N[C@@H](C)CC)=C(OC)C1=O 1615591 VRQBWITXGKEJMY-UWVGGRQHSA-N 310.394 1.630 30 40 DDEB COc1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)cc1OC 103502639 RKLFCCTUUSOMMK-GFCCVEGCSA-N 302.330 1.649 30 40 DDEB C/C(O)=C1\C(=O)C(=O)N(CCCO)[C@H]1c1ccc([N+](=O)[O-])cc1 102431679 DTFWDJUIQKQGGR-SRXBQZRASA-N 320.301 1.262 30 40 DDEB COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1cccc(C)c1 4309963 DBOXAOCFSWUQRC-UHFFFAOYSA-O 302.310 1.838 30 40 DDEB C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCOC2)c1 65553252 UDEACNHHVKMNNV-CYBMUJFWSA-N 324.402 1.060 30 40 DDEB Cc1nn(CC(=O)Nc2ccc(F)c(F)c2)c(=O)c(C#N)c1C 7441612 RDJZVWCYAMYDKV-UHFFFAOYSA-N 318.283 1.649 30 40 DDEB Cc1cnn(C2CN(C[C@H](O)COc3ccc(C#N)cc3)C2)c1 69925677 FKOGIOFCPGKMOF-INIZCTEOSA-N 312.373 1.360 30 40 DDEB C=C(Br)CN(CCOC)[C@@H]1CCS(=O)(=O)C1 89944368 UQBUHUDZNINGAK-SNVBAGLBSA-N 312.229 1.031 30 40 DDEB N#C[C@H](C(=O)c1ccccc1)C(=O)[C@H]1CC(=O)N(CC2CC2)C1 100827968 VICXGEKRTLYUMN-LSDHHAIUSA-N 310.353 1.837 30 40 DDEB CCC/N=C1\NC(=O)[C@@H](CC(=O)NCCc2ccccc2)S1 6138719 HLVLDMRUUBYDRM-CYBMUJFWSA-N 319.430 1.733 30 40 DDEB N#Cc1ccc([C@@H]2NC(=O)c3ccccc3N2CC(N)=O)cc1 12823480 AJMARSCMMMXDSG-MRXNPFEDSA-N 306.325 1.292 30 40 DDEB N=C(N/N=C\c1ccccc1O)C(=N)N/N=C/c1ccccc1O 17310832 SWXSQBCCDCCOBD-KFSYKRRRSA-N 324.344 1.600 30 40 DDEB CSC(=S)N/N=C(\Cc1ccccc1[N+](=O)[O-])C(=O)O 5515288 RBSWYLOSJAWQJZ-XYOKQWHBSA-N 313.360 1.815 30 40 DDEB N#Cc1nccnc1N1CCC[C@@H](C(=O)N2CCSCC2)C1 1889096181 AWYAUXSLSJWGKA-GFCCVEGCSA-N 317.418 1.140 30 40 DDEB C=CCO[C@H]1CCN(C(=O)c2cc[nH]n2)[C@H]1Cc1cnn(C)c1 1565549494 SHTQWVXQNZSEDQ-GJZGRUSLSA-N 315.377 1.172 30 40 DDEB N#Cc1cccc(C(=O)NC[C@]2(O)CCOc3ccccc32)c1 75158083 UFMZTWJRNWMCKG-GOSISDBHSA-N 308.337 1.958 30 40 DDEB CN(C)/C=C1\C(=O)c2cc(Cl)ccc2N(C)S1(=O)=O 103132098 DJUHNVVVKVRXJI-YRNVUSSQSA-N 300.767 1.705 30 40 DDEB N#Cc1cnn(C(=O)[C@H]2CCCN(C(=O)c3ccccc3)C2)c1N 66622391 IQFIHZKPFPIHGC-ZDUSSCGKSA-N 323.356 1.530 30 40 DDEB C=CCNC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C)N2CCC 15867546 SCLDYDATAUBXIA-UHFFFAOYSA-N 321.402 1.940 30 40 DDEB Cn1cc(CCCN2CCCN(c3ncccc3C#N)CC2)cn1 71825443 DXWSGGVXPAFLCX-UHFFFAOYSA-N 324.432 1.832 30 40 DDEB C#CCNC(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1 69779682 MNGWZCSKOSGWLT-UHFFFAOYSA-N 300.339 1.831 30 40 DDEB CC(C)(C)[C@@H](C#N)NC(=O)CN1CCN(c2ccccn2)CC1 85439963 BPLLISAGAVBGSI-CQSZACIVSA-N 315.421 1.258 30 40 DDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(N)C#N 218189659 MMULWJRLWHWYNQ-MXWKQRLJSA-N 315.192 1.181 30 40 DDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1OC 36619624 ZJESIHZERNONHV-CQSZACIVSA-N 319.313 1.153 30 40 DDEB C=CCN1/C(=N\C(=O)CCCC)S[C@@H]2CS(=O)(=O)C[C@@H]21 32504404 SMARLZILLCTOFS-BYIBELNISA-N 316.448 1.460 30 40 DDEB N#C[C@]1(N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218499508 SBITZZNBYJZZLP-PMPSAXMXSA-N 316.357 1.986 30 40 DDEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)CN(C)C(C)C)[C@@H]2C1 1565554833 GSLUYMRDEPZJNT-XHSDSOJGSA-N 310.438 1.535 30 40 DDEB Cc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)n(C)n1 20606591 RDYCHFPKYGPVMN-AWEZNQCLSA-N 312.377 1.978 30 40 DDEB C=C(C)CN(CC)C(=O)c1cc2c(c(S(N)(=O)=O)c1)CCC2 76563937 IQWMXZABRGSVOL-UHFFFAOYSA-N 322.430 1.861 30 40 DDEB N#Cc1cccnc1N1CCC[C@H](C(=O)N2CCOCC2)C1 54886914 WHHYGEIRJOFSQK-AWEZNQCLSA-N 300.362 1.028 30 40 DDEB CSCC(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1 71794555 GKTPPLRWUUGNKI-AWEZNQCLSA-N 307.394 1.898 30 40 DDEB Clc1ccc(/C=N/C23CN4CN(CN(C4)C2)C3)c(Cl)c1 19325628 ONZSPIXUIVNHAB-HAVNEIBRSA-N 311.216 1.970 30 40 DDEB C[C@@H](CNC(=O)c1ccc(-n2ncc(C#N)c2N)cc1)N(C)C 66240395 YGQIIFCIALURSO-NSHDSACASA-N 312.377 1.006 30 40 DDEB C=CCN1C(=O)C(=O)N(CC(=O)c2ccc(F)c(F)c2)C1=O 5806630 CTVBUKZKOLUCBM-UHFFFAOYSA-N 308.240 1.124 30 40 DDEB C=CCOc1ccccc1C(=O)N1CCN(C[C@@H](C)O)CC1 69656315 WITXHEOMOLADMT-CQSZACIVSA-N 304.390 1.390 30 40 DDEB CN(CC(N)=O)C(=O)c1ccc(COc2ccccc2C#N)o1 71821522 KVAITRGHZOLKKA-UHFFFAOYSA-N 313.313 1.288 30 40 DDEB COCCN1C[C@H](C(=O)[C@@H](C#N)c2nc(C)cs2)CC1=O 71803524 FWCNDPJQMFDVML-GHMZBOCLSA-N 307.375 1.123 30 40 DDEB C=CCN(CCO)S(=O)(=O)Cc1ccc(F)c(Cl)c1 95439725 CLTQYFOENAGHAD-UHFFFAOYSA-N 307.774 1.789 30 40 DDEB CCN(CCC#N)C(=O)CNc1cc(C(=O)NC)ccc1Cl 88532983 IOKFWWNDEDYSKX-UHFFFAOYSA-N 322.796 1.874 30 40 DDEB CN(CC#CCNC(=O)[C@@H]1CCCN(C)C1)Cc1ccccc1 85470612 JHWDQGHAKJOQQT-GOSISDBHSA-N 313.445 1.580 30 40 DDEB C=CCN1CCC2(CCN(C(=O)c3cccn3C)CC2)C1=O 96071153 KPEBHCVWLRNKCI-UHFFFAOYSA-N 301.390 1.666 30 40 DDEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1cnccn1)C2 96056914 JADHODHCMRWONL-DOTOQJQBSA-N 317.389 1.691 30 40 DDEB C=CCN1CCN(C)C2(CCN(CC3CCOCC3)CC2)C1=O 96050071 QZOHYPVIIACDRS-UHFFFAOYSA-N 321.465 1.208 30 40 DDEB CC1=N[C@H]([C@@H](c2ccccc2Cl)[C@H](C#N)[N+](=O)[O-])C(=O)N1 585162708 QBKDKGYRKNFCGL-SDDRHHMPSA-N 306.709 1.509 30 40 DDEB CC(=O)NN1C(=O)/C(=C\c2ccc(C#N)cc2)SC1=S 5726202 GXIKWWZTBUIPQJ-IZZDOVSWSA-N 303.368 1.811 30 40 DDEB CCOC(=O)C1=C(COc2ccccc2C#N)NC(=O)NC1 21181199 MEMWGKWTDNGRTI-UHFFFAOYSA-N 301.302 1.067 30 40 DDEB C/N=C(\NCc1ccnc(-n2cccn2)c1)NCc1ccco1 71799780 MUVQTRFRBGJCNH-UHFFFAOYSA-N 310.361 1.726 30 40 DDEB C[C@@H](OS(C)(=O)=O)C1CCN(C(=O)OC(C)(C)C)CC1 79424119 IRFCMVHKGVYWPT-SNVBAGLBSA-N 307.412 1.998 30 40 DDEB in-vitro O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)n1nnnc1N2 18195739 OTFUYMGBUJNMTB-ZDUSSCGKSA-N 312.289 1.603 30 40 DDEB C=CCn1nc2n(c(=O)c1=O)CCN2c1ccc(OCC)cc1 8849357 UQEOOZOYOKKNGG-UHFFFAOYSA-N 314.345 1.141 30 40 DDEB COC(=O)C[C@@H]1CCCCN1CC(=O)Nc1cccc(C#N)c1 54394658 AVWDNXIOTRDFDH-HNNXBMFYSA-N 315.373 1.914 30 40 DDEB C#CCCN1CCN(C(=O)[C@@H](C)NC(=O)c2cccs2)CC1 58192741 XITDPTJFGQZPOC-CYBMUJFWSA-N 319.430 1.034 30 40 DDEB Cc1ccc([C@@]23O[C@@H]2C(=O)[C@H]2[C@@H](C3=O)[C@@H]3C[C@@H]2[C@H]2O[C@H]32)cc1C 101239272 MNUNMXLALONTJK-CYJVVUMDSA-N 310.349 1.699 30 40 DDEB COCCCN/C(=N\C[C@H]1CCCO1)NCc1cscn1 72485888 BVTKZDSOROPYHA-CYBMUJFWSA-N 312.439 1.394 30 40 DDEB CC(C)N/C(=N\Cc1ccccc1)NCC1(O)CCOCC1 72283267 NXRMQSOTOKZHFL-UHFFFAOYSA-N 305.422 1.672 30 40 DDEB CN(C)c1ncc(CN(C)c2ccc([N+](=O)[O-])c(C#N)c2)cn1 97145472 CUZOHNAKAZCRQQ-UHFFFAOYSA-N 312.333 1.959 30 40 DDEB COC(=O)[C@H](O)C1CCN(Cc2cc(C#N)ccc2F)CC1 96483402 CVDKPWVMHJRMMH-OAHLLOKOSA-N 306.337 1.443 30 40 DDEB Cc1ccc(S(=O)(=O)NCCNc2ccc(C#N)nc2)cc1 96455758 BYFTVOXDEBVMGV-UHFFFAOYSA-N 316.386 1.652 30 40 DDEB C=CCOc1ccc(CN(C)[C@@H](C)C(=O)N2CCNC2=O)cc1 24993361 XAMNTBCFCCAFDA-ZDUSSCGKSA-N 317.389 1.624 30 40 DDEB CC[C@@H](C)C1=C(OC)C(=O)[C@@](C)(CC)C(=O)/C1=C/NCCO 1772591638 JDAOAPPGBLJFBL-UCMWHMKYSA-N 309.406 1.967 30 40 DDEB CCCCCCCC[C@@H]1C(=O)O[C@@H](C(=O)O)[C@]1(O)C(=O)O 253408798 YTGLTAKRHYYKCI-BFVZDQMLSA-N 302.323 1.179 30 40 DDEB biogenic,in-vitro C/N=C1\S[C@H](CC(=O)Nc2ccc(N(C)C)cc2)C(=O)N1C 100633725 JIOBBHALQVZNCZ-KXEGMRRWSA-N 320.418 1.641 30 40 DDEB C=CCN1CC2=C(C1=O)[C@H](c1ccc(OCC)cc1)NC(=O)N2 8878126 KNQLWIVBRMGNLG-HNNXBMFYSA-N 313.357 1.722 30 40 DDEB NC(=S)N/N=C/c1cc(Br)c(N2CCCC2)o1 59678589 BRUTUPNURIHRLA-AWNIVKPZSA-N 317.212 1.809 30 40 DDEB C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)/N=C1/NCCS1 54564423 IZRTZSSXUPNQGQ-JTQLQIEISA-N 301.371 1.721 30 40 DDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1/N=C/c1cccnc1 13692385 MAVLWAZGBITQFQ-AWQFTUOYSA-N 318.340 1.504 30 40 DDEB C#CCN(Cc1ccccc1N(C)C)[C@H]1CCS(=O)(=O)C1 72609574 UXORBNJYRQHWTK-HNNXBMFYSA-N 306.431 1.375 30 40 DDEB Cc1cccc2c(N3CCS(=O)(=O)CC3)c(C#N)cnc12 84927209 OMYOGYJVKPFSAY-UHFFFAOYSA-N 301.371 1.650 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(O)c(O)c1)[C@@H]1C[C@@H]31 408919368 WYPWCKVIAKBKPA-YRWVIOBZSA-N 324.336 1.485 30 40 DDEB N#Cc1c2n(c(=O)n(Cc3ccccc3Cl)c1=O)CCC2 8224146 AQWHAZDWELJDRL-UHFFFAOYSA-N 301.733 1.530 30 40 DDEB Cc1ncc(CO)c(/C=N/Cc2ccc3c(c2)OCO3)c1O 18137854 GVNDBFXMRZOMQW-REZTVBANSA-N 300.314 1.936 30 40 DDEB O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)n1nnnc1N2 18195738 OTFUYMGBUJNMTB-CYBMUJFWSA-N 312.289 1.603 30 40 DDEB N#Cc1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1 74932546 YBCVYRVSGJNISX-UHFFFAOYSA-N 315.310 1.794 30 40 DDEB C=CCN1CCOC[C@@]2(C1)CN(Cc1ccncc1)CCO2 96049799 JZCHHYWUWNZTMN-QGZVFWFLSA-N 303.406 1.171 30 40 DDEB C#CCNC(=O)N1CCN(CCN(C)Cc2ccccc2)CC1 78550601 OEGJGBQOLPZHMF-UHFFFAOYSA-N 314.433 1.079 30 40 DDEB Cc1cnn(CC2CN(S(=O)(=O)c3ccccc3C#N)C2)c1 1848664008 OTSMMFCEBCAELB-UHFFFAOYSA-N 316.386 1.384 30 40 DDEB CC#CCSc1nnc(-c2cncc(Br)c2)n1N 76065271 ROSMJCJTKVNUNH-UHFFFAOYSA-N 324.207 1.932 30 40 DDEB N#Cc1c(N)c(C(=O)O)nn(-c2cccc(C(F)(F)F)c2)c1=O 1617452 MUEXYIPTRVIPKV-UHFFFAOYSA-N 324.218 1.403 30 40 DDEB COc1cccc(NC(=O)[C@H](C#N)C(=O)C[C@@H]2CCCO2)c1 103503695 GKOBAULASSFOKW-UONOGXRCSA-N 302.330 1.912 30 40 DDEB CS(=O)(=O)c1cccc(OCC(=O)NC2(C#N)CCCC2)c1 42178875 LWSRHBNSOFXQJS-UHFFFAOYSA-N 322.386 1.421 30 40 DDEB N#CCOc1ccc(Br)cc1/C=C1/NC(=O)NC1=O 409041059 ICEMUOSXICNRLC-RMKNXTFCSA-N 322.118 1.532 30 40 DDEB CNC(=O)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1 7054442 BNOVECUSXALIAY-UHFFFAOYSA-N 315.354 1.719 30 40 DDEB N#Cc1cc([N+](=O)[O-])cn(Cc2nc(-c3ccoc3)no2)c1=O 71858598 GMZPBEPRZQJQBI-UHFFFAOYSA-N 313.229 1.319 30 40 DDEB C[C@@]12CCC(=O)N1[C@H](C(=O)NC1(C#N)CCCCC1)CS2 96995429 IQRSIRNQMFQVHI-SMDDNHRTSA-N 307.419 1.783 30 40 DDEB CNc1cc(N2CCC[C@H]2CNc2cnccc2C#N)ncn1 89395965 IDLLPUHPGLGJCW-ZDUSSCGKSA-N 309.377 1.866 30 40 DDEB N#Cc1ncn(CC(=O)N[C@H]2CC[C@H](c3cccc(F)c3)C2)n1 527026203 PWRJNLMKUXUJKG-JSGCOSHPSA-N 313.336 1.741 30 40 DDEB CCNS(=O)(=O)[C@H]1CCN(C/C=C/c2ccc(C#N)cc2)C1 97235482 FXMUPKWYIBYGBQ-CWDCEQMOSA-N 319.430 1.585 30 40 DDEB C=CCN1CC2(CCN(C(=O)c3ccc[nH]3)CC2)OCC1=O 96201379 YICUNYATTGMMAD-UHFFFAOYSA-N 303.362 1.034 30 40 DDEB C[C@@H]1C[C@H]1C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 47460534 MGGGPQOHOMESHM-ZYHUDNBSSA-N 300.362 1.728 30 40 DDEB C[C@@H]1CN(C[C@@H](C#N)CCC#N)CCN1Cc1nccn1C 106869139 JDRBUEPHCPTOSP-HUUCEWRRSA-N 300.410 1.370 30 40 DDEB C=CCNC(=O)N1CCC(C(=O)Nc2nc(C)cs2)CC1 56781024 QDTLPVMIUDBJDM-UHFFFAOYSA-N 308.407 1.998 30 40 DDEB CN(C)S(=O)(=O)c1cccc(C(=O)/C=C/c2cnn(C)c2)c1 44027758 XZURRTNHGFYQEH-BQYQJAHWSA-N 319.386 1.567 30 40 DDEB C=CCNC(=O)c1cccc(N2C(=O)c3cccnc3C2=O)c1 408721227 FJVPPUWCYQWUIH-UHFFFAOYSA-N 307.309 1.798 30 40 DDEB C#CCN1CCC[C@H]1C(=O)Nc1cnn(C[C@@H]2CCCO2)c1 72270382 ZTCJXZALPHGIHP-GJZGRUSLSA-N 302.378 1.098 30 40 DDEB CN1CCC(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)CC1 95996864 OUCDIYPKXGRTSL-TZMCWYRMSA-N 308.426 1.429 30 40 DDEB N#Cc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)c1 603269857 ATBPDIAOSCIYRO-UHFFFAOYSA-N 306.373 1.947 30 40 DDEB CCOC(=O)[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1 218066930 IJYLUDTWXRDCBD-KCQAQPDRSA-N 323.370 1.279 30 40 DDEB C=CCN1CC2(CCN(C(=O)c3ccoc3)CC2)OCC1=O 96201374 VDEMAIDCXHCUCU-UHFFFAOYSA-N 304.346 1.299 30 40 DDEB N#CCC(=O)NCCc1ccc([N+](=O)[O-])cc1Br 97097785 UMHRVSDZDMDZDZ-UHFFFAOYSA-N 312.123 1.930 30 40 DDEB C[C@H](C#N)NS(=O)(=O)c1cc(F)ccc1Br 95439278 PUELWFDPWMHIFE-ZCFIWIBFSA-N 307.144 1.779 30 40 DDEB C[C@@H](CO)N1CCN(c2ccc(Br)cc2C#N)CC1 96008449 FQMGQDDWVUQLRK-NSHDSACASA-N 324.222 1.824 30 40 DDEB N#Cc1ccccc1NC(=O)CN1C(=O)C(=O)c2ccccc21 14137299 KHFGIOBYTBEQCR-UHFFFAOYSA-N 305.293 1.726 30 40 DDEB CSCCCN/C(O)=N/S(=O)(=O)c1ccc(C)cc1 1726553 QHASMUPCEGPUCH-UHFFFAOYSA-N 302.421 1.940 30 40 DDEB C/C(=N/NC(=S)NC[C@H]1CCCO1)c1ccc2c(c1)OCO2 38687112 FFNHTARTRGTYHT-HJPCULJESA-N 321.402 1.782 30 40 DDEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H]1CCCO1 10326908 CIMXYBXFAZNDDS-NSHDSACASA-N 307.737 1.445 30 40 DDEB Cn1ncnc1/N=C(\O)N1CCO[C@@H](CCc2ccccc2)C1 97113465 TVEZVENVXIOPPJ-AWEZNQCLSA-N 315.377 1.694 30 40 DDEB N#Cc1cccnc1N1CCC(NC(=O)c2ccncc2)CC1 54389086 ATFWGPRUUOPKBO-UHFFFAOYSA-N 307.357 1.747 30 40 DDEB CC(=O)N1CCO[C@H]2CCN(Cc3ccc(F)c(C#N)c3)C[C@@H]21 108528379 FFGCTZXVTDTMRQ-IRXDYDNUSA-N 317.364 1.519 30 40 DDEB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(CC#N)C2)cc1 58390974 GMFDQIRFKNGHQG-AWEZNQCLSA-N 307.419 1.509 30 40 DDEB C=C(Br)CNC(=O)c1csc(NC(C)=O)n1 49280686 SAPUFAALSDUKJU-UHFFFAOYSA-N 304.169 1.740 30 40 DDEB N#CC1(NC(=O)CCN2C(=O)CCc3cc(F)ccc32)CC1 96423744 LVYLZTGGPXSHPG-UHFFFAOYSA-N 301.321 1.667 30 40 DDEB COc1cc(C#N)ccc1O[C@H](C)c1nc(N)nc(N(C)C)n1 8726407 JWDKUYBETWBGPF-SECBINFHSA-N 314.349 1.540 30 40 DDEB Oc1ccc(/C=N/n2cnnc2)cc1I 408965995 YLXNJRITPBDBJW-YIXHJXPBSA-N 314.086 1.471 30 40 DDEB N#Cc1ccc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 245226840 OAMIMFSANFVIFG-OVYBAWALSA-N 317.348 1.945 30 40 DDEB CC(=O)N1c2ccc(C(=O)Cn3cnc(C#N)n3)cc2C[C@@H]1C 24829151 XYOKUAODBPTTGD-JTQLQIEISA-N 309.329 1.330 30 40 DDEB CN(CC#N)S(=O)(=O)c1cc(Br)cc(C#N)c1 95939319 JOVHULZLQXFLHC-UHFFFAOYSA-N 314.164 1.465 30 40 DDEB CC(C)CN1CC[C@H](C(=O)N2CCN([C@H](C#N)C(C)C)CC2)C1 107590357 UUQZQTDTRGQMDX-DLBZAZTESA-N 320.481 1.657 30 40 DDEB CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)/C(=N/O)[C@H]2O1 5081285 QUQPNOIDCLSRCH-DUATZDSKSA-N 307.302 1.550 30 40 DDEB CN(C(=O)C(C)(C)C)[C@@H]1CCCN(c2nccnc2C#N)C1 2087126119 JAOVBBJGBFKWIR-GFCCVEGCSA-N 301.394 1.822 30 40 DDEB CCC(=O)O/N=C(\N)CSc1nc(C)cc2c1C(=O)OC2 4727132 MFGXFHGTQJZNMC-UHFFFAOYSA-N 309.347 1.378 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)NCc2ccco2)C1=O 1269643 YUJCZQRRDPGFAR-VAWYXSNFSA-N 303.318 1.298 30 40 DDEB CCN(CC(=O)NC(=O)NC1CC1)[C@H](C)c1ccc(C#N)cc1 58174101 VVUZOIZCGZMBMF-GFCCVEGCSA-N 314.389 1.929 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@H](C2OCCO2)C1 69304523 MHAWLLNZJAKBRG-XJKSGUPXSA-N 309.410 1.126 30 40 DDEB O=C1N=C(O)/C(=N\Nc2cc(C(=O)O)ccc2Cl)C(=O)N1 38290751 UCXMVHPZDJHBDA-UHFFFAOYSA-N 310.653 1.012 30 40 DDEB CN(CC#N)S(=O)(=O)c1cc(Br)ccc1F 96502820 BHJOLAXUMZDDKK-UHFFFAOYSA-N 307.144 1.732 30 40 DDEB N#Cc1ccc(CN2CCC[C@@H](N3CCNC3=O)C2)c(F)c1 71841123 MOQUHZYHNYCRRB-CQSZACIVSA-N 302.353 1.687 30 40 DDEB COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 1776007705 AHOLGDPEXOATPB-UHFFFAOYSA-N 309.329 1.210 30 40 DDEB CN1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)s2)CC1 203613261 XUZQPNCNEKJRIQ-UHFFFAOYSA-N 309.244 1.194 30 40 DDEB N#CCc1ccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)cc1 15029948 XPEJGWQJVMODKL-UHFFFAOYSA-N 315.354 1.652 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3F)[C@@]12C#N 103021590 OUIFFTFHCOJGQE-FPMFFAJLSA-N 300.293 1.260 30 40 DDEB N#CCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 23641890 HZJXWWLNMWQSQV-UHFFFAOYSA-N 319.430 1.395 30 40 DDEB CCn1ccnc1CN1CCN(C[C@@H](C#N)CCC#N)C[C@H]1C 106666204 OWBXNFUCPYRACH-HZPDHXFCSA-N 314.437 1.853 30 40 DDEB C=CCN(CC=C)C(=O)CN1C(=O)NC2(CCCCC2)C1=O 7974631 PQOHJURGOBUWFA-UHFFFAOYSA-N 305.378 1.442 30 40 DDEB O=C1/C(=C/c2cccc(O)c2)NS(=O)(=O)c2ccccc21 9421806 SOUJRYLSJKODRT-LCYFTJDESA-N 301.323 1.908 30 40 DDEB CN(C(=O)c1ccco1)c1ccccc1/C(O)=N/S(C)(=O)=O 78715019 PWYHUVBCMLSQPW-UHFFFAOYSA-N 322.342 1.820 30 40 DDEB C=CCN1CCN(C)C2(CCN(Cc3ccoc3)CC2)C1=O 96230075 FAQZGUJXWGLNQL-UHFFFAOYSA-N 303.406 1.574 30 40 DDEB C=CCN1CCC2(CCN(C(=O)C3CCOCC3)CC2)C1=O 96046841 INOFSDVZYNYZHT-UHFFFAOYSA-N 306.406 1.440 30 40 DDEB C=CCNC(=O)NC1CCN(C(=O)NC2CCCCC2)CC1 70008998 VZFOVSVCBDSOTI-UHFFFAOYSA-N 308.426 1.978 30 40 DDEB CCOC(=O)CC/C(=N\Nc1ccccc1N)C(=O)OCC 16682790 ODQWNJFBEIBHQZ-QGOAFFKASA-N 307.350 1.943 30 40 DDEB CC(=O)NCCn1c(SCC#N)nc2ccccc2c1=O 2971293 DHMZBMRZIDUSPV-UHFFFAOYSA-N 302.359 1.148 30 40 DDEB CN([C@H]1CCCN(c2ncccc2C#N)C1)S(=O)(=O)C1CC1 2086889204 PVQIJLLDLRPVGQ-ZDUSSCGKSA-N 320.418 1.346 30 40 DDEB N/C(=N/Cc1ccnc(N2CCCCCC2)c1)N1CCOCC1 97227323 WOLSNYAPJJSDQU-UHFFFAOYSA-N 317.437 1.609 30 40 DDEB COc1ccc(C(=O)O/N=C(\N)c2ccncc2)cc1OC 4193296 YSUFCWUNNFANLD-UHFFFAOYSA-N 301.302 1.576 30 40 DDEB C/C(=N\Nc1nc(=O)c(C)n[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1 6210891 MZNZDGAUOCKFCY-GIDUJCDVSA-N 322.712 1.871 30 40 DDEB COc1cccc(/C=N/NC(=S)NC[C@H]2CCCO2)c1O 6762334 YHKCTWSYISPIHV-FNQVVVRFSA-N 309.391 1.378 30 40 DDEB C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(C#N)c1)CS2 7265423 JANRZZUIGKBFJP-IUODEOHRSA-N 301.371 1.951 30 40 DDEB N#CCC[C@H](C#N)CN1CCN(C[C@@H](O)c2ccccc2)CC1 69665788 XHYBXGKBWFXVGB-SJLPKXTDSA-N 312.417 1.781 30 40 DDEB CCCNC(=O)CN1CCN([C@H](C#N)c2ccccc2)CC1 80907696 UMNJTPWHORNGTK-MRXNPFEDSA-N 300.406 1.395 30 40 DDEB Cc1cccc(S(=O)(=O)N(C)CC[C@H](N)C(C)C)c1C#N 97234922 CZCCBOZCJUJYNB-AWEZNQCLSA-N 309.435 1.861 30 40 DDEB C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2C(=O)c1cnccn1 253375442 PUYHGOVVVGYLEX-CFVMTHIKSA-N 303.362 1.299 30 40 DDEB C=CCO[C@@H](C)C(=O)NC1CCN(C(=O)c2ccncc2)CC1 69517368 JDASRFJQFMYJST-ZDUSSCGKSA-N 317.389 1.394 30 40 DDEB COc1cc([N+](=O)[O-])c2nc(/C=N/N=C(/N)S)ccc2c1 5639769 APLLVNZIAHRDGI-MKMNVTDBSA-N 305.319 1.730 30 40 DDEB C[C@@H](C#N)CN(C)C(=O)[C@@H]1CCCCN1C(=O)c1ccco1 58307015 QNHIAQTUCOOTGM-STQMWFEESA-N 303.362 1.892 30 40 DDEB C#CCNC(=O)CSc1nc2ccsc2c(=O)n1CC 12978416 JYUOMKGQWKRMQX-UHFFFAOYSA-N 307.400 1.319 30 40 DDEB NC(=S)N/N=C(\c1ccccc1)c1nc2ccccc2[nH]c1=O 9011829 JGQQSZYBVGBWMA-DEDYPNTBSA-N 323.381 1.509 30 40 DDEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CNCCCO)C(=O)O[C@@H]1C2 4073912 SHTWMNOBENSPNY-GBALJZQLSA-N 323.433 1.485 30 40 DDEB biogenic Cc1cccc(C(=O)NCCNC(=O)C#Cc2ccccc2)c1 81581174 DCBJOFCYDMEQIZ-UHFFFAOYSA-N 306.365 1.893 30 40 DDEB Cc1noc(CN2CCN(c3snc(Cl)c3C#N)CC2)n1 69629544 KVTDQNCKBBWKCE-UHFFFAOYSA-N 324.797 1.682 30 40 DDEB N#Cc1ccsc1NC(=O)CCN[C@H]1CCc2ncnn2C1 69745057 WVGGQVIMWJOZCZ-NSHDSACASA-N 316.390 1.144 30 40 DDEB C#CC[C@H](CO)NC(=O)c1cc(OC)ccc1Br 521394336 YXPORJSOSWQHDA-SECBINFHSA-N 312.163 1.572 30 40 DDEB CCn1ccnc1C(O)=Nc1ccnn1[C@@H]1CCS(=O)(=O)C1 329901328 OMSQCGCGSWSIPV-SNVBAGLBSA-N 323.378 1.095 30 40 DDEB 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(O)cc1O 222320190 SARFGFVEVQWMID-MDXVGFPGSA-N 324.336 1.485 30 40 DDEB N#Cc1nc(N)n(CCC(=O)NCc2ccc(F)cc2)c1C#N 95988637 OJTMQBLMATZXER-UHFFFAOYSA-N 312.308 1.054 30 40 DDEB CC(C)[C@H](N)CNS(=O)(=O)c1ccc(C#N)c(Cl)c1 95972633 ZAJGHKLVYHYXHN-GFCCVEGCSA-N 301.799 1.473 30 40 DDEB C/C=C\C(CC(O)(C(F)(F)F)C(F)(F)F)=N/NC(N)=S 5854543 OTWWVVZYHILMOL-XTTDWYIQSA-N 323.262 1.998 30 40 DDEB C=CCOC1C[C@H]2COC[C@@H](C1)N2C(=O)Cc1ccc(F)cn1 1565549088 PPWRJSXVUCOFQT-XYPWUTKMSA-N 320.364 1.724 30 40 DDEB C/N=C1/S[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C 100454525 NYXHPFHXLCHMOS-IUDBQGPFSA-N 319.386 1.777 30 40 DDEB CNS(=O)(=O)Cc1ccccc1CNc1ccc(C#N)cn1 40490263 IEXSXNGFODLHJU-UHFFFAOYSA-N 316.386 1.615 30 40 DDEB Cc1[nH]c(=O)nc(SCC(=O)c2cc(C)n(C)c2C)c1C#N 32776384 SKEYRZBCQFTWAJ-UHFFFAOYSA-N 316.386 1.880 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(F)cc3)[C@]12C#N 53253900 IQIFVAFWCNUUBH-XBFCOCLRSA-N 300.293 1.260 30 40 DDEB Cc1[nH]c2ccccc2c1/C=N/Nc1nc2c(=O)[nH]cnc2[nH]1 6694192 TVQIGPNPSKXESX-NGYBGAFCSA-N 307.317 1.882 30 40 DDEB C=CCNC(=O)[C@H](C)OC(=O)c1cccc(N2CCCC2=O)c1 7314200 SVYXBCXSBRHQDU-LBPRGKRZSA-N 316.357 1.661 30 40 DDEB C=CCNC(=O)CN1CCN(C(=O)Nc2cccc(C)c2)CC1 35269327 YKUMEDWCEZNPHU-UHFFFAOYSA-N 316.405 1.447 30 40 DDEB N#CC1(NC(=O)CN2CCc3ccc([N+](=O)[O-])cc32)CCCC1 97374214 PSRBZTWVQBIPCN-UHFFFAOYSA-N 314.345 1.910 30 40 DDEB N#Cc1[nH]c2ncc(NC(=O)c3ccccc3)c(=O)n2c1C#N 9458425 FRORPGZLXMAWIC-UHFFFAOYSA-N 304.269 1.018 30 40 DDEB O=C1/C(=C/c2ccc(O)cc2)NS(=O)(=O)c2ccccc21 9420595 NQIYPRCETQEQBT-LCYFTJDESA-N 301.323 1.908 30 40 DDEB C#CCN(C[C@H]1CCCO1)C(=O)Nc1ccn(CCOC)n1 89420290 BUXNNLAWGVZXNW-CYBMUJFWSA-N 306.366 1.176 30 40 DDEB CC(=O)/C(=C(/c1ccccc1)N1CCOCC1)N1CCOCC1 17130935 FKIWQPZYWDMYDW-ISLYRVAYSA-N 316.401 1.609 30 40 DDEB Cc1nc(C#N)c(C#N)n1CC(=O)N1c2ccccc2C[C@@H]1C 155271877 KAHSTAOYGIIMQK-NSHDSACASA-N 305.341 1.913 30 40 DDEB Cc1ccccc1[C@@H](C)NC(=O)Cn1nc(C)c(C)c(C#N)c1=O 44870411 KLJQUHYAJFBDAC-CQSZACIVSA-N 324.384 1.918 30 40 DDEB N#Cc1cc(NC(=O)C(=O)NC(C2CC2)C2CC2)ccc1F 65593969 AARVZMUEOIGFGF-UHFFFAOYSA-N 301.321 1.941 30 40 DDEB CN(CCCc1n[nH]c(N)c1C#N)c1ncccc1[N+](=O)[O-] 15113687 VEWDBAIRWGUYIA-UHFFFAOYSA-N 301.310 1.236 30 40 DDEB C#CCN(CC#C)S(=O)(=O)c1c[nH]c2cc([N+](=O)[O-])ccc12 96483072 RMQCKGUVHKXHDJ-UHFFFAOYSA-N 317.326 1.333 30 40 DDEB N#Cc1nc(C2CC2)oc1N1CCN(CCn2cccn2)CC1 71824720 UWNLPGMSRNBWJE-UHFFFAOYSA-N 312.377 1.442 30 40 DDEB CC(C)[C@@H](C#N)NC(=O)[C@H]1CN(Cc2ccccc2)CCO1 95400543 IUPDDMZBPOMUAC-HZPDHXFCSA-N 301.390 1.552 30 40 DDEB CC(C)S(=O)(=O)/N=C(\O)[C@@H]1CCCN(C(=O)C2CC2)C1 78556566 GCXCMFCVOHMDBE-LLVKDONJSA-N 302.396 1.330 30 40 DDEB C=CCCS(=O)(=O)N1CCN(Cc2ccc(OC)cc2)CC1 195540552 LXQZNSOKCLDPEM-UHFFFAOYSA-N 324.446 1.719 30 40 DDEB CCCN1CCC(CNS(=O)(=O)c2ccc(C#N)cc2)CC1 58265317 GESCWRKRGDYPRG-UHFFFAOYSA-N 321.446 1.959 30 40 DDEB C#CCNC(=O)c1ccc(=O)n(Cc2ccc(OCC)cn2)c1 83597074 YBXKAJJIFJIMLD-UHFFFAOYSA-N 311.341 1.053 30 40 DDEB N#C[C@@H]1COCCN1C(=O)c1ccc(Br)c(F)c1 96449671 WLEMHFJGPIHJFW-SECBINFHSA-N 313.126 1.953 30 40 DDEB C[C@]1(C2CCN(c3cccc(F)c3C#N)CC2)NC(=O)NC1=O 72312272 GAOSBIFUUKUHCO-MRXNPFEDSA-N 316.336 1.512 30 40 DDEB CC(C)CNC(=O)N1CCC[C@H](CC(=O)NC[C@@H](C)C#N)C1 96420807 ZYDMUBOMRSKMPV-UONOGXRCSA-N 308.426 1.730 30 40 DDEB CC1(C)CN(C(=O)COc2ccccc2C#N)CC[S@]1=O 96461643 LSLLZPZBBLIDBR-NRFANRHFSA-N 306.387 1.307 30 40 DDEB C=CCN(C)S(=O)(=O)c1ccc(NC(=O)NC2CC2)cc1 48548770 NBFAFPGRGKDUOA-UHFFFAOYSA-N 309.391 1.777 30 40 DDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1CCCn1ccnc1 16757450 PRJJUZCYNPQJFZ-UHFFFAOYSA-N 322.372 1.362 30 40 DDEB C=CCN1CNc2c(c(=O)[nH]c(=S)n2Cc2ccco2)C1 19931770 SFLAOAIWGSWPCV-UHFFFAOYSA-N 304.375 1.918 30 40 DDEB C[C@@H](C(=O)N1CCC(C#N)CC1)n1nc2c(cc1=O)CCC2 585150506 OJIHTSDNLLYBJA-NSHDSACASA-N 300.362 1.055 30 40 DDEB CC1(C)OC2=C(C[C@H]1S(=O)(=O)O)C(=O)C(=O)c1ccccc12 4974720 FPVRRLQVZHMBFE-LLVKDONJSA-N 322.338 1.618 30 40 DDEB Cc1cc(=O)oc2ccc(OC/C(O)=N/S(C)(=O)=O)cc12 48487295 OINDEUZWRKLTRN-UHFFFAOYSA-N 311.315 1.396 30 40 DDEB Cc1nnc(NCCC(=O)NCc2ccccn2)c(C#N)c1C 97377597 GHHUGYKLRSZWML-UHFFFAOYSA-N 310.361 1.479 30 40 DDEB C=CCNC(=O)[C@H](C)NC[C@H]1CCO[C@H]1c1cnn(CC)c1 89305921 WQTVQOGSBHACCN-GZBFAFLISA-N 306.410 1.261 30 40 DDEB COC(=O)c1ccc(N2C[C@H](C3CC3)O[C@H](C)C2)c(C#N)n1 521395092 IEJNJSMGPDDZFL-MEBBXXQBSA-N 301.346 1.744 30 40 DDEB CC[C@H](C)[C@@H](C(=O)O)N(C)S(=O)(=O)c1cncc(C#N)c1 567846408 WELSNDJFIJUOCM-CABZTGNLSA-N 311.363 1.073 30 40 DDEB Cc1nnc(CN2CCN(c3cccc(F)c3C#N)CC2)o1 30967932 YNESUMHXCCKDHR-UHFFFAOYSA-N 301.325 1.711 30 40 DDEB Nc1ncnc(N/N=C/c2ccc3ncccc3c2)c1[N+](=O)[O-] 5447293 IRAHHUFKUFDSQR-FBCYGCLPSA-N 309.289 1.961 30 40 DDEB N#Cc1ccc(N2C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C2)nc1 1888850024 RKGSLWGZQJWBSJ-GJZGRUSLSA-N 318.336 1.579 30 40 DDEB C=CCOCc1noc2c1CN(C(=O)c1csnn1)CC2 1565553128 LGZNZSFHBVBEPT-UHFFFAOYSA-N 306.347 1.427 30 40 DDEB COC1=CC(=O)c2c(cc(OC)c([C@H](C)OC(C)=O)c2O)C1=O 34450968 SNIIQTSBSNAYGY-ZETCQYMHSA-N 320.297 1.934 30 40 DDEB NC(=O)COc1ccc(/C=N/N=C2\C(=O)Nc3ccccc32)cc1 16524106 YBUXOLYHUSVKDH-DJKKODMXSA-N 322.324 1.326 30 40 DDEB C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cccc(Cl)c1 40480104 RXHZWUXACZUJIW-SECBINFHSA-N 318.764 1.782 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3Cl)[C@]12C#N 101342183 QMTMZPSANILMRC-UBHSHLNASA-N 316.748 1.775 30 40 DDEB CCN1CCN(c2c([N+](=O)[O-])cc(C#N)cc2[N+](=O)[O-])CC1 26508696 BPPJDYANOOOGGB-UHFFFAOYSA-N 305.294 1.517 30 40 DDEB C#CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 6551770 JLCGEGYXGBGKGV-UHFFFAOYSA-N 320.414 1.533 30 40 DDEB CN(CC(=O)N1CCC[C@@H](n2ccnc2)C1)c1ccc(C#N)cn1 69917950 CLLFNDBMMBSXEA-OAHLLOKOSA-N 324.388 1.450 30 40 DDEB O=C(C#Cc1ccc2c(c1)OCO2)NCCNc1ccccc1 95416974 OQMUHKCVMBTREP-UHFFFAOYSA-N 308.337 1.995 30 40 DDEB C=C(C)COCCNC(=O)N[C@@H]1CCN(c2ncccc2F)C1 89914053 LYSHISQELLLWKZ-CYBMUJFWSA-N 322.384 1.691 30 40 DDEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CC 32501508 PUSMJIUTUAHOAX-SCADTSMHSA-N 304.437 1.294 30 40 DDEB Cc1cc(C(=O)/N=C(\c2ccccc2)N2CCOCC2)nn1C 226753871 GGICPCVLXOPALZ-FBMGVBCBSA-N 312.373 1.648 30 40 DDEB CCOP(=O)(OCC)/C(=N\OC(=O)OCC(C)C)C(N)=O 5905390 FPBKXXYQOSFBRO-RAXLEYEMSA-N 324.270 1.861 30 40 DDEB N#Cc1ccc(OCCOC(=O)c2ccc(C(N)=O)cc2)cc1 23045682 PJZRIDRGHOADKY-UHFFFAOYSA-N 310.309 1.893 30 40 DDEB CC[C@H]1CN(CCOc2ccc(C#N)cc2)CCN1C[C@H](C)O 106929177 BJUDDYXICWJFFD-RDJZCZTQSA-N 317.433 1.714 30 40 DDEB COc1ccccc1N(CCC#N)C[C@]1(O)CCCN(C)C1 57279840 CHLAWWRFTNYIBI-KRWDZBQOSA-N 303.406 1.872 30 40 DDEB C=CCSC/C(O)=N/S(=O)(=O)c1c(C)nn(C)c1C 48518427 KXDKIXLYERKKPE-UHFFFAOYSA-N 303.409 1.601 30 40 DDEB COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCC#N 409037346 NGWJFRLTAWVYDU-FLIBITNWSA-N 317.370 1.627 30 40 DDEB C[C@@H]1CN(c2ccc(C#N)cn2)CCN1c1ccc2nncn2n1 69514089 IPCGSSNNQBQJGK-GFCCVEGCSA-N 320.360 1.106 30 40 DDEB C[C@H]1CN(C(=O)CCNCc2ccc(C#N)cc2)C[C@@H](C)O1 71837084 ZBCAXBIOEXAIDX-OKILXGFUSA-N 301.390 1.674 30 40 DDEB C=CCNC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 19930444 UVMHGGQVMVBWMC-UHFFFAOYSA-N 308.403 1.362 30 40 DDEB C=CCN1CCC[C@@]12CCCN(C(=O)CCS(C)(=O)=O)C2 1565554343 PAGSZDQFOOIHSQ-OAHLLOKOSA-N 314.451 1.064 30 40 DDEB C=CCSC1=C(C(N)=O)[C@@H](c2ccccc2)[C@@H](C#N)C(=O)N1 102413787 HRKDLBPKTNOXOK-NEPJUHHUSA-N 313.382 1.656 30 40 DDEB N#Cc1c(N2CCOCC2)nn2cc(Br)cnc12 44978480 YZEDRFPKNFRQRJ-UHFFFAOYSA-N 308.139 1.200 30 40 DDEB C[C@@H](C#N)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1 5689179 NSZBWIPUVHAVQO-JTQLQIEISA-N 313.404 1.107 30 40 DDEB CC[C@H](OC)/C(O)=N/S(=O)(=O)c1ccc(NC(C)=O)cc1 68721583 CFPNVPRKCIUYKT-LBPRGKRZSA-N 314.363 1.715 30 40 DDEB C#CCNC(=O)c1ccc(=O)n(Cc2nc(C)c(C)s2)c1 95410305 UPLYHPJAGWGVSM-UHFFFAOYSA-N 301.371 1.333 30 40 DDEB N#Cc1c(N)c(C(=S)NC[C@@H]2CCCO2)n2ccccc12 28047775 ZONBGLSENTYZAA-JTQLQIEISA-N 300.387 1.837 30 40 DDEB N#Cc1ccccc1OC[C@H](O)CN[C@H]1CCc2n[nH]cc2C1 530231706 KXXJRMNASDEOGX-LSDHHAIUSA-N 312.373 1.168 30 40 DDEB C=CCN1C(=O)CC[C@]12CCCN(C(=O)c1cnn(C)c1)CC2 96217853 INIYACTZJVJQTO-KRWDZBQOSA-N 316.405 1.593 30 40 DDEB CNC(=O)[C@@]1(COC)CCCN1C(=O)CC1(C#N)CCCCC1 585110747 SEQYMGMOJDDKBY-KRWDZBQOSA-N 321.421 1.604 30 40 DDEB C=C(Br)CN[C@@H](C(=O)N1CCOCC1)C(C)C 95985492 PJLBLJHNYRALSI-LLVKDONJSA-N 305.216 1.368 30 40 DDEB Cn1cc([C@]2(C)CN(c3nc4ccccn4c3C#N)CCO2)cn1 97082665 UUVCXLGCABFNPG-KRWDZBQOSA-N 322.372 1.691 30 40 DDEB CC(=O)Nc1c(O)nc(SCc2ccccc2C#N)[nH]c1=O 18167469 UNHZXYIKSKDVBB-UHFFFAOYSA-N 316.342 1.598 30 40 DDEB [O-][n+]1cccc(/C(Cl)=N/OC[C@@H](O)CN2CCCCC2)c1 13917352 SGEIEGAXKLMUIZ-YXNALHSASA-N 313.785 1.084 30 40 DDEB in-vitro C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCC(C(N)=O)CC1 20260987 BYJGXBNJKFHXGE-NSHDSACASA-N 300.362 1.083 30 40 DDEB COc1ccc(/C=N/S(=O)(=O)c2cccnc2)cc1OC 101128651 YPKFNDWHULVGSZ-CXUHLZMHSA-N 306.343 1.907 30 40 DDEB C/C(=N/N=C1\NC(=O)[C@@H](CC(=O)O)S1)c1ccc(C)cc1 9189434 IVSAGKFBYKIPEQ-WIWNTQSISA-N 305.359 1.781 30 40 DDEB CN(C)CCN1CCCN(C(=O)Nc2cccc(C#N)c2)CC1 65565996 OSLSNUZEDWZKCJ-UHFFFAOYSA-N 315.421 1.659 30 40 DDEB COc1cccc(CN(CCC#N)CCN2CCOCC2)c1 96971624 VZTSFIRKPNHRND-UHFFFAOYSA-N 303.406 1.743 30 40 DDEB N#C[C@@H]1COCCN1C(=O)c1ccc(F)c(Br)c1 96449681 MMMQECZPSRZNRN-SECBINFHSA-N 313.126 1.953 30 40 DDEB C=CCO[C@H](C)C(=O)N[C@H](c1ccccc1)c1n[nH]c(C)n1 69972285 IDNZUHNTNNNXLQ-BXUZGUMPSA-N 300.362 1.910 30 40 DDEB COC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc(C#N)c[nH]1 95437843 PZWYRTVMMJHVPP-CQSZACIVSA-N 315.304 1.540 30 40 DDEB CCOc1cc(C=NO)ccc1OCC(=O)N1CCOCC1 409009430 FROCCIAWLIPWOU-UHFFFAOYSA-N 308.334 1.131 30 40 DDEB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C#N)C(=O)O)cc1 218386811 CXLBQDBPTAMHHR-NFAWXSAZSA-N 307.371 1.744 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O 218066763 IJYLUDTWXRDCBD-VNHYZAJKSA-N 323.370 1.279 30 40 DDEB CN1CCN(c2nn(-c3ccc(Cl)cc3)nc2C#N)CC1 256046911 IWZPNFLVDQPQQD-UHFFFAOYSA-N 302.769 1.544 30 40 DDEB N#Cc1cccc(N2CCC[C@H](C(=O)N3CCOCC3)C2)n1 301285281 QJDHWTZNWLGLCN-ZDUSSCGKSA-N 300.362 1.028 30 40 DDEB C#CCSc1nnc(-c2cn(C)nc2OC)n1CCOC 12422660 CXZZRLNRUHYBLC-UHFFFAOYSA-N 307.379 1.059 30 40 DDEB COC1(OC)[C@@H](c2cccs2)C(C#N)(C#N)C1(OC)OC 340845 JXUGLKWRHZKHHP-NSHDSACASA-N 308.359 1.857 30 40 DDEB C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)Cn1cnc(C#N)n1 21914805 SMVSVNVQZQUZNZ-ZDUSSCGKSA-N 309.373 1.977 30 40 DDEB NC(=O)c1ccc(/N=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 12429004 GOMJZHZQUZIXCN-UHFFFAOYSA-N 310.269 1.767 30 40 DDEB N#Cc1ccccc1/C=C/C(=O)N1CCN(c2ncccn2)CC1 8944736 WANQTRDBELIPAY-VOTSOKGWSA-N 319.368 1.710 30 40 DDEB CCOC(=O)c1c(C#N)c(N)n(NC(=O)OC(C)(C)C)c1C 12505301 LDAWRCSTMZJBMQ-UHFFFAOYSA-N 308.338 1.906 30 40 DDEB in-vitro CCNC(=O)N[C@@H]1CN([C@H](C)c2ccc(C#N)cc2)C[C@@H]1OC 110601771 SIMWMYPMNZTNFO-WQVCFCJDSA-N 316.405 1.638 30 40 DDEB N#Cc1cccnc1NCC(=O)N1CCN(c2ccccc2)CC1 58291885 ZXCPBQPUDZFUMN-UHFFFAOYSA-N 321.384 1.714 30 40 DDEB C=CCNC(=O)[C@@H](C)SCCN1C(=O)c2ccccc2C1=O 15490398 VPISPVAITNACRH-LLVKDONJSA-N 318.398 1.707 30 40 DDEB N#Cc1ccccc1OCC(=O)OCc1ccc(C(N)=O)cc1 16758239 HPZYZYBSQQGKAA-UHFFFAOYSA-N 310.309 1.779 30 40 DDEB C=CCNC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 113956856 FKBIJLJUNMDPID-SECBINFHSA-N 318.345 1.422 30 40 DDEB N#Cc1cnn(-c2ccc(NC(=O)C3CCOCC3)cc2)c1N 69351991 HBCUEDYREMUYFO-UHFFFAOYSA-N 311.345 1.691 30 40 DDEB C#Cc1cccc(N(CC(=O)NC(N)=O)Cc2cccs2)c1 69533553 KEMNTCFWPHWPEB-UHFFFAOYSA-N 313.382 1.931 30 40 DDEB C=CCn1c(N)nnc1SCC(=O)NCc1cccc(C)c1 69813713 ULUUOZFLVSJUMH-UHFFFAOYSA-N 317.418 1.763 30 40 DDEB C[C@@H]1CN(C)CC[C@@H]1N(C)C(=O)Nc1ccn(CCCC#N)n1 95966826 SLQLAGOZNCAIEM-KGLIPLIRSA-N 318.425 1.991 30 40 DDEB CN1CCC[C@@H](N2CCN(c3ccc(F)cc3C#N)CC2)C1 78262934 HUZUEDKCBSNISQ-MRXNPFEDSA-N 302.397 1.914 30 40 DDEB Cc1nc(N[C@@H]2CCCCN(CC(=O)O)C2=O)ccc1C#N 1574424254 QMWDDESUHMRJST-GFCCVEGCSA-N 302.334 1.139 30 40 DDEB N#Cc1cccc(C(=O)N2CC[C@@H](O)[C@@H]2Cc2cccnc2)c1 96200119 KHMBVUJEDVVXCK-DLBZAZTESA-N 307.353 1.771 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O 242539000 JKZDKYUVIVDGCZ-OUCADQQQSA-N 311.334 1.409 30 40 DDEB C[C@]12CC[C@@H]3[C@@H](CC[C@]45O[C@H]4C(=O)C=C[C@]35O)[C@H]1CCC2=O 253617350 TWKOITGXPNYPJO-SZTIPZTASA-N 302.370 1.799 30 40 DDEB N#Cc1ccsc1NC(=O)CN1CCC[C@@H]1Cn1cncn1 69484853 OOXNKOMWIBSABS-GFCCVEGCSA-N 316.390 1.314 30 40 DDEB Cc1ccc([C@H]2[C@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 2072794 BRCBDFVVQDFCLW-HRCADAONSA-O 306.345 1.404 30 40 DDEB COC(=O)C1=C(N)OC2=C(CCCC2=O)[C@H]1c1cccnc1 100309985 SSAVOLYXUSIFOM-GFCCVEGCSA-N 300.314 1.546 30 40 DDEB Cc1ccc(S(=O)(=O)NCCNc2ccc(C#N)cn2)cc1 24215641 VTRHDKYPAWUAEF-UHFFFAOYSA-N 316.386 1.652 30 40 DDEB N#Cc1ccccc1OCCn1c(-c2ccccn2)noc1=O 58282731 HCWRZJPTADBUOA-UHFFFAOYSA-N 308.297 1.849 30 40 DDEB C[C@H](Cn1ccnc1)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 65408918 OEEHXOQEVLDBGP-SNVBAGLBSA-N 324.793 1.775 30 40 DDEB CC(C)[C@H](C#N)NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1 69737809 LNWJSSSEUIRSSU-AWEZNQCLSA-N 321.402 1.405 30 40 DDEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)CC 218020123 CZARZIYGMIGFEG-IPYPFGDCSA-N 307.371 1.660 30 40 DDEB N#CC1(C(=O)N2CCCn3nnc(Cn4cccc4)c3C2)CC1 96259518 SEOSZXCHNKJQBV-UHFFFAOYSA-N 310.361 1.164 30 40 DDEB C=CCN1C(=O)CCC12CCN(C(=O)c1ccnn1C)CC2 96228081 FTQJAHYRRBUBJY-UHFFFAOYSA-N 302.378 1.203 30 40 DDEB NC(N)=Nc1nc(-c2cc3c(cc2F)NC(=O)CC3)cs1 77576513 GQLNEGCOHQFGQV-UHFFFAOYSA-N 305.338 1.739 30 40 DDEB O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc2c(c1)CCCC2 19319395 JPWWQZYYUJDXII-UHFFFAOYSA-N 313.425 1.257 30 40 DDEB Cn1ccnc1C(=O)[C@H](C#N)C(=O)Cc1cccc([N+](=O)[O-])c1 153320476 ZMYOBPPBYSTIFJ-GFCCVEGCSA-N 312.285 1.463 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@H]1c1cccc(F)c1 74404 NGTYTXCQYVNIKK-ZDUSSCGKSA-N 307.277 1.585 30 40 DDEB C=C(C)CN1CCC(NC(=O)NCc2ccnc(OC)c2)CC1 78602447 RRONXFADFNVSQH-UHFFFAOYSA-N 318.421 1.930 30 40 DDEB C=CCOc1ccc([C@H]2CC(=O)Nc3ncnn32)cc1OC 6145599 XSAWBPVQVOECHM-LLVKDONJSA-N 300.318 1.783 30 40 DDEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2cccc3c2OCO3)C(=O)O1 44013249 SWLBIHBPBFAEKD-VBROQKIQSA-N 300.266 1.644 30 40 DDEB CC(=O)N1CCCN(CC(=O)Nc2sccc2C#N)CC1 27564583 GWNWEOUUXMPEKD-UHFFFAOYSA-N 306.391 1.112 30 40 DDEB C#CCNC(=O)N1CCN(C(=O)c2ccc(C)c(OC)c2)CC1 58210710 KTBNEHSXGOANQT-UHFFFAOYSA-N 315.373 1.104 30 40 DDEB C[C@H]1CN(C(=O)CCNC(=O)C2(C#N)CCCC2)C[C@H](C)O1 58282425 DRNUGLFHXWKFSI-STQMWFEESA-N 307.394 1.212 30 40 DDEB CCN(CC(=O)Nc1ccccc1C#N)CC(=O)NC(C)C 6559425 XGQAUSZDKVLJQS-UHFFFAOYSA-N 302.378 1.343 30 40 DDEB CO/N=C(/CNS(=O)(=O)N(C)C)c1ccc(Cl)cc1 5719573 SYWCMLVEVBUMCM-KAMYIIQDSA-N 305.787 1.087 30 40 DDEB CC1CCN(C[C@@H](O)CNc2ccc(C#N)cc2[N+](=O)[O-])CC1 67373235 BERGYPUQTFYZOM-AWEZNQCLSA-N 318.377 1.971 30 40 DDEB Cc1ccc([C@]23O[C@H]2C(=O)[C@H]2[C@@H](C3=O)[C@H]3C[C@@H]2[C@H]2O[C@@H]32)cc1C 170621253 MNUNMXLALONTJK-OZYQZPPZSA-N 310.349 1.699 30 40 DDEB CCc1nnc(CN(c2cccc(C#N)c2)S(C)(=O)=O)n1C 89296107 ZUFQPSSSRDCCBF-UHFFFAOYSA-N 319.390 1.215 30 40 DDEB C=CCNC(=S)Nc1nonc1-c1nc2ccccc2[nH]1 408721986 NRILTEQJUFUMMG-UHFFFAOYSA-N 300.347 2.085 30 40 DDEB C#CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O 33709121 IAXXIOYQLHVTMU-YRNVUSSQSA-N 304.283 1.970 30 40 DDEB CC1(C)OB(c2cnc(NC[C@@H]3CCCO3)nc2)OC1(C)C 390748686 REQXXFQOXOQMKO-LBPRGKRZSA-N 305.187 1.367 30 40 DDEB N#C[C@H](C(=O)Nc1ccccn1)C(=O)c1cn2ccccc2n1 100828130 BZUWSBGGJSWMQP-NSHDSACASA-N 305.297 1.690 30 40 DDEB C[C@@H]1COCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1 40528121 AJHABDQQZPMJLW-SECBINFHSA-N 300.767 1.621 30 40 DDEB C=CCCO[C@@H](C)C(=O)N1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1 78900739 XMBPQZAPJOKWDJ-NWDGAFQWSA-N 320.393 1.196 30 40 DDEB N#Cc1c(SCC(=O)NC2CC2)sc2c(O)cc(=O)[nH]c12 100484273 JUEQVKUOCGYEOR-UHFFFAOYSA-N 321.383 1.538 30 40 DDEB C=CCNC(=O)NC(=O)CN(C[C@@H](O)CC)c1ccccc1 58315472 MABQJOPDENKDPR-AWEZNQCLSA-N 305.378 1.276 30 40 DDEB COc1cc(/C=C/C(=O)OCC(=O)N(C)C)ccc1OCC#N 3353045 MJHZPFFESRRUIY-FNORWQNLSA-N 318.329 1.242 30 40 DDEB C=CCO[C@H](C)C(=O)N1CCN(c2cccc(F)c2C#N)CC1 65592154 QUIVPYKOEOMUCY-CYBMUJFWSA-N 317.364 1.937 30 40 DDEB CC(C)c1nnc(CNc2nccc(C#N)c2[N+](=O)[O-])n1C 97086080 FQYFFURWAKBIOP-UHFFFAOYSA-N 301.310 1.725 30 40 DDEB N/C(=N\Cc1cccc(Cn2cncn2)c1)NCc1ccco1 72280346 XAGMUAIURSSIDG-UHFFFAOYSA-N 310.361 1.524 30 40 DDEB Cc1cc(C)n(CC(=O)Nc2ccc(C#N)cc2)c(=O)c1C#N 409412103 RGKKFLGIWCAZKV-UHFFFAOYSA-N 306.325 1.847 30 40 DDEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CC 36638738 QLYLWBCEDXDICC-JSANCSNCSA-N 304.437 1.149 30 40 DDEB C#CCN1CCN(C(=O)NCc2cccc(N(C)C)c2)CC1 89894820 JBRVCEIGFVBPCP-UHFFFAOYSA-N 300.406 1.213 30 40 DDEB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(CC#N)CC1 43612015 UJMTZPHFKRKTIJ-CQSZACIVSA-N 307.781 1.695 30 40 DDEB C/N=C(/N[C@H]1C[C@@H]1C)N[C@@H]1CCN(C(=O)c2ccccc2)C1 97021997 LSNWBMMHBOPINR-CFVMTHIKSA-N 300.406 1.475 30 40 DDEB C=CCNC(=O)C1(NS(=O)(=O)c2ccccc2)CCCCC1 69352190 LWGAPNGUQLZTDX-UHFFFAOYSA-N 322.430 1.970 30 40 DDEB C#CCNC(=O)N[C@@H]1CCc2nnc(Cc3ccccc3)n2C1 95998958 XSIGPNBWHVCNSB-CQSZACIVSA-N 309.373 1.116 30 40 DDEB CSc1ccsc1/C(O)=N/S(=O)(=O)c1cnn(C)c1 78657749 LPLVFQQYPMYIOR-UHFFFAOYSA-N 317.417 1.897 30 40 DDEB C=CCOC[C@H]1CN(Cc2cnn(C)c2)Cc2ccnn2C1 96189009 COEMAFYGTIHCMA-HNNXBMFYSA-N 301.394 1.451 30 40 DDEB N#Cc1ccc(N2CCN(Cc3nnc(C4CC4)o3)CC2)nc1 71824802 MCWATSIJYFUBNZ-UHFFFAOYSA-N 310.361 1.536 30 40 DDEB N#Cc1cc(Br)cnc1N1CCC(C(N)=O)CC1 74370460 APCNTSHITSRCFJ-UHFFFAOYSA-N 309.167 1.417 30 40 DDEB C=CCN1CC2(CCN(Cc3cnn(CC)c3)CC2)OCC1=O 2055713451 RDVHZAXGGIBOIS-UHFFFAOYSA-N 318.421 1.282 30 40 DDEB Cc1sc(N=C(N)N)nc1-c1ccc2c(c1)CCC(=O)N2 34212376 XNVSDUDWOZPLLH-UHFFFAOYSA-N 301.375 1.908 30 40 DDEB CCCS(=O)(=O)NC1CCN(c2ccc(C#N)cn2)CC1 40083216 OFLZVXPAXFSAKR-UHFFFAOYSA-N 308.407 1.251 30 40 DDEB N#C[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 100003507 SYOKIDBDQMKNDQ-GESPQZGRSA-N 303.406 1.174 30 40 DDEB world N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCCC2)cc1 522807 QQNMHBOUINCTIU-UHFFFAOYSA-N 317.374 1.676 30 40 DDEB C=CCC(C(=O)OC)(C(=O)OC)c1ccc(OC)c(OC)c1 1716695 WSOHZAGPSSYASA-UHFFFAOYSA-N 308.330 1.864 30 40 DDEB COCCCNC(=O)[C@@H](C#N)C(=O)c1ccc2c(c1)CCC2 103502825 FDEBIAUQWVCFPF-HNNXBMFYSA-N 300.358 1.650 30 40 DDEB CC(C)(C)C(=O)C[N+]12CC[N+](CC(=O)C(C)(C)C)(CC1)CC2 3279510 JCAAUJCSVHFNDW-UHFFFAOYSA-N 310.482 1.878 30 40 DDEB C=CCNC(=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1 58168755 KGKVLWKZDINUEQ-UHFFFAOYSA-N 321.808 1.922 30 40 DDEB N#Cc1cccnc1NC[C@@H](O)CN1CCc2ccccc2C1 46479057 IIKCJCDIIMLONM-QGZVFWFLSA-N 308.385 1.784 30 40 DDEB C=C(Br)CNC(=O)[C@H]1CC(=O)N(CC(C)C)C1 68934123 WJOPSFRIKWZANQ-JTQLQIEISA-N 303.200 1.516 30 40 DDEB C=CCNC(=O)CN1CCC(CN2C[C@@H](C)O[C@H](C)C2)CC1 69452169 UZAALNBSCLJQHT-HUUCEWRRSA-N 309.454 1.110 30 40 DDEB N#Cc1cc(Br)ccc1N1CCN2C(=O)NC[C@H]2C1 97083919 HSIFGIULNXPPLW-NSHDSACASA-N 321.178 1.535 30 40 DDEB CCOC(=O)[C@@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217996201 HWZBNKSKORMJGQ-DGCLKSJQSA-N 313.762 1.959 30 40 DDEB CC(C)CCc1c(N)cc(C#N)n1CC(=O)N1CCOCC1 225859313 FOQQMIOKZFBYCE-UHFFFAOYSA-N 304.394 1.389 30 40 DDEB C=CCN1C(=O)C[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1=O 17877460 WFMPUXPXOISURD-OAHLLOKOSA-N 317.364 1.261 30 40 DDEB CCOC(CNC(=O)C(=O)Nc1ccccc1C#N)OCC 4583644 IMJZULLKMSSLFA-UHFFFAOYSA-N 305.334 1.012 30 40 DDEB CCOC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/O)OCO2 100758658 MJACCDVQTDIQFY-LZYBPNLTSA-N 324.333 1.863 30 40 DDEB biogenic C=CC/N=C1\NC(=O)[C@H](CC(=O)NCc2ccccc2)S1 21132400 KFNAPTQMUNQSMD-LBPRGKRZSA-N 303.387 1.467 30 40 DDEB C=CCNC(=O)[C@@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1 26478692 AFCONLUTFNYAHC-LLVKDONJSA-N 300.362 1.046 30 40 DDEB COc1cc(/C=N/N=C(N)N)ccc1OC(=O)c1ccco1 6372611 AHSXEWRBLMQINC-CAOOACKPSA-N 302.290 1.115 30 40 DDEB CC/C=C(\C)C(=O)N1CSC[C@H]1C(=O)/N=C1/NCCS1 96292668 MHRADWDRQXJCDI-LLGDCAAFSA-N 313.448 1.463 30 40 DDEB NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1ccccc1 8581403 JZNIQLXTUXCODF-UHFFFAOYSA-N 318.336 1.640 30 40 DDEB aggregator CCO[C@@H]1C[C@@H](N/C(=N\C)NCc2ncnn2C)C1(CC)CC 95974074 JFFVNGOPKWVADO-CHWSQXEVSA-N 322.457 1.464 30 40 DDEB C=CCO[C@H]1CCN(C(=O)c2ccc[nH]2)[C@H]1Cc1cnn(C)c1 96200678 RAVKCAWBDJPMLP-HOTGVXAUSA-N 314.389 1.777 30 40 DDEB Cc1cc(C(=O)NCC#CCOc2ccc3c(c2)OCO3)no1 90730877 MQKXAQOHSNCAMS-UHFFFAOYSA-N 314.297 1.524 30 40 DDEB CNC(=O)[C@H]1CC(=O)N/C(=N\N=C(/C)c2cccs2)S1 13551903 CJDMJDXOYZCSEE-NEFPKRPYSA-N 310.404 1.196 30 40 DDEB CS(=O)(=O)N1CCc2cc(C(=O)C[n+]3ccccc3)ccc21 223815741 DDNUUIGTKFSZEV-UHFFFAOYSA-N 317.390 1.179 30 40 DDEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(C)(=O)=O)cc21 9171004 FWJJQHFPOLHZJU-UHFFFAOYSA-N 324.402 1.996 30 40 DDEB C=CCc1cc(C(=O)NCCNC(C)=O)cc(OC)c1OC 22759064 ZRDFKIKPIWJVIP-UHFFFAOYSA-N 306.362 1.298 30 40 DDEB CCS[C@@H]1C(C(=O)c2cccnc2)=C(CC(=O)O)C(=O)N1C 62716299 ODORYRXNNLMBGR-OAHLLOKOSA-N 320.370 1.587 30 40 DDEB CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 6602765 VCWGBLWDYFTHTP-UHFFFAOYSA-N 315.354 1.719 30 40 DDEB C=C(Br)CNC(=O)[C@@H]1CC(=O)N(CC(C)C)C1 68934122 WJOPSFRIKWZANQ-SNVBAGLBSA-N 303.200 1.516 30 40 DDEB N#Cc1ccccc1N1CCN(CCN2CCOC2=O)CC1 69329171 QRKFATONRBUPIF-UHFFFAOYSA-N 300.362 1.132 30 40 DDEB Cc1cc(NC(=O)Cn2cnc(C#N)c2C#N)n(C(C)(C)C)n1 126113736 LLZULVYCPJCFRX-UHFFFAOYSA-N 311.349 1.525 30 40 DDEB CC(=O)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409408233 WZRRHTOCANOOPQ-DARAHFNDSA-N 324.336 1.753 30 40 DDEB C#CC[C@@H](NC(=O)Cc1ccc(Br)cc1C)C(N)=O 96497116 PLLQCTKQRRNVGA-GFCCVEGCSA-N 323.190 1.293 30 40 DDEB CC1(C)OB(c2cnc(CS(C)(=O)=O)c(F)c2)OC1(C)C 309625039 CJMAQCLQEGQOOJ-UHFFFAOYSA-N 315.175 1.065 30 40 DDEB CC(C)NC(=O)[C@H](C)N1CCN(c2ccc(C#N)cc2)CC1 2086865061 FWCRAAOGKXQACM-AWEZNQCLSA-N 300.406 1.593 30 40 DDEB COCc1nn2c(=N)c(C#N)c[nH]c2c1-c1ccc(OC)cc1 102745129 JNNRAHAPUYPKPZ-UHFFFAOYSA-N 309.329 1.836 30 40 DDEB C[C@H]1CCCN(S(=O)(=O)N(CCC#N)Cc2ccccn2)C1 78760092 YUDUFNXZWOJFNW-AWEZNQCLSA-N 322.434 1.774 30 40 DDEB COc1ccc2c(C)nc(NC(=NC(C)=O)NC(C)=O)nc2c1 1744378 LKVNIGRNLZWRCR-UHFFFAOYSA-N 315.333 1.397 30 40 DDEB COc1cccc(N2CCN(S(=O)(=O)CCCC#N)CC2)c1 104106550 DPOALQYMODXNRY-UHFFFAOYSA-N 323.418 1.451 30 40 DDEB C[C@H](O)CN1CCN(Cc2cn3ccccc3c2C#N)C[C@H]1C 106844371 BLAPBLSRFUDYNE-CABCVRRESA-N 312.417 1.698 30 40 DDEB COCCNC(=S)N/N=C/c1ccccc1OC(F)F 3283559 XYMNVGZIBCUVFQ-LZYBPNLTSA-N 303.334 1.732 30 40 DDEB C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC1CC1 7564482 BNPRHSJQKGUASH-JTQLQIEISA-N 315.329 1.363 30 40 DDEB C/C(=N\NC(=S)NC[C@@H]1CCCO1)c1ccc2c(c1)OCO2 8285933 FFNHTARTRGTYHT-VAKHEIKFSA-N 321.402 1.782 30 40 DDEB C#CC[C@@H](NC(=O)c1ccccc1OC(F)(F)F)C(N)=O 97033588 PLMFIDATTNGVHG-SECBINFHSA-N 300.236 1.192 30 40 DDEB CC1=CC(=O)/C(=C\Nc2ccc(Cn3cncn3)cc2)C(=O)O1 1547200844 KSRABFFMGRLEHL-VGOFMYFVSA-N 310.313 1.652 30 40 DDEB N/C(=N/Cc1ccccc1N1CCCCC1)N1CCOCC1 225559776 LHQTXAAQMXHWBN-UHFFFAOYSA-N 302.422 1.824 30 40 DDEB C=CCC[C@@H](O)CN1CCN(Cc2ccc(C#N)cc2)C(=O)C1 96473667 SXFBNYBYBDRPIQ-QGZVFWFLSA-N 313.401 1.530 30 40 DDEB C[C@@H](NC(=O)Cn1cnc(C#N)n1)C12CC3CC(CC(C3)C1)C2 14143294 VMIQMKGOUXDFEC-SFCYXTAJSA-N 313.405 1.871 30 40 DDEB CC(C)NC(=O)[C@@H](C)N1CCN(Cc2ccc(C#N)cc2)CC1 23257902 WGRWQKVOSXGJMC-OAHLLOKOSA-N 314.433 1.589 30 40 DDEB C=CCNC(=O)CN1CCC(NC(=O)c2ccc(C)o2)CC1 51097663 WEITTYFVYFKIIK-UHFFFAOYSA-N 305.378 1.084 30 40 DDEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101021675 DQCWKKAIMPSTSC-ZPKZDPDBSA-N 309.369 1.894 30 40 DDEB C[C@@H](NC(=O)NCCNc1cnccn1)c1ccc(C#N)cc1 47009209 NYYAASWSRTWYDR-GFCCVEGCSA-N 310.361 1.821 30 40 DDEB COC(=O)c1cc(/N=C2\SCC(=O)N2C)cc(C(=O)OC)c1 36611788 WENKHRVPROVOKN-PFONDFGASA-N 322.342 1.453 30 40 DDEB N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1cccs1 13552093 VMPXGRWLDORCSL-KQNYQMJHSA-N 301.418 1.231 30 40 DDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC(C)(C)C2)CC1 91587673 MTTZKVVQWFUGDV-OAHLLOKOSA-N 306.454 1.411 30 40 DDEB C[C@@H](Nc1ccn(CCS(C)(=O)=O)n1)c1ccc(C#N)cc1 86164738 UYQNWAFWNXJFCA-GFCCVEGCSA-N 318.402 1.972 30 40 DDEB COc1ccc(/C=N\N2C(=O)CSC2=S)cc1[N+](=O)[O-] 409328409 URKPZFHQVANPPM-XGICHPGQSA-N 311.344 1.798 30 40 DDEB COc1cc(/C=N/n2cnnc2)ccc1OCC(=O)OC(C)C 408604520 VAYDJEKVEJEWER-CNHKJKLMSA-N 318.333 1.499 30 40 DDEB C#CCCN1CCN(S(=O)(=O)c2cn([C@H](C)CC)cn2)CC1 96472518 JBKFRQDGCIQUJC-CQSZACIVSA-N 324.450 1.184 30 40 DDEB C/N=C(/NC[C@@H](c1ccc(F)cc1)N1CCOCC1)N(C)C 96406103 WVJFDVMCPNTHGC-HNNXBMFYSA-N 308.401 1.336 30 40 DDEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CC 245229216 QLYLWBCEDXDICC-WDCNDOTISA-N 304.437 1.149 30 40 DDEB NS(=O)(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 295312 KEDCYTRVSMDRNY-OVCLIPMQSA-N 321.314 1.698 30 40 DDEB Cc1sc(N2CCOCC2)nc1B1OC(C)(C)C(C)(C)O1 309708503 IWIBSFRXTVBPRH-UHFFFAOYSA-N 310.228 1.587 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@@H]1c1cccc(F)c1 74419 NGTYTXCQYVNIKK-CYBMUJFWSA-N 307.277 1.585 30 40 DDEB C=CCNC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1 8316848 MDKABTFXYBHUFC-HNNXBMFYSA-N 324.446 1.990 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 58406350 SQFQLPFKHNGPMF-UPJWGTAASA-N 305.378 1.170 30 40 DDEB C#CCN(C[C@@H](O)CN1CCOCC1)[C@@H]1CCc2ccccc21 96447039 QDKKZHFMMCJDRK-PKOBYXMFSA-N 314.429 1.302 30 40 DDEB CC(C)(C)c1nnnn1C[C@H](O)COc1ccc(C#N)cc1 71841212 ANEAUEGCUJNKOA-LBPRGKRZSA-N 301.350 1.282 30 40 DDEB CN1CCN(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1 198509951 NJEASUPUINWVHW-UHFFFAOYSA-N 303.215 1.133 30 40 DDEB N#Cc1nccnc1N1CCC[C@H](CNC(=O)c2ccccc2)C1 96452678 RHCJODUQIQKPPV-CQSZACIVSA-N 321.384 1.995 30 40 DDEB C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N(C)C[C@@H](C)C#N 71824944 FHQYUDWGYMEQOF-HOTGVXAUSA-N 314.433 1.815 30 40 DDEB C=CC/N=C1\S[C@H](C)C(=O)N1S(=O)(=O)c1ccccc1 18068454 PJJITABFDXOZBX-YAWLZAOSSA-N 310.400 1.881 30 40 DDEB C[C@@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O 100096198 ZGJJMIGIWNLDBB-JSHWQEIDSA-N 306.325 1.172 30 40 DDEB C=CCOC[C@H]1C[C@H]2[C@@H](C1)OCCN2C(=O)CN(C)C(C)C 1565554831 GSLUYMRDEPZJNT-HRCADAONSA-N 310.438 1.535 30 40 DDEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccnc1 43708 BHKKJCDYVINSOH-CYBMUJFWSA-N 314.341 1.936 30 40 DDEB N#Cc1nccnc1N1CCC(OC[C@@H]2CCCCO2)CC1 79021964 HJAAXRVQXANJMZ-AWEZNQCLSA-N 302.378 1.903 30 40 DDEB CC(=O)N1CCN(C(=O)Nc2sc(C)c(C)c2C#N)CC1 24562545 HUFHHVQIMOYGJK-UHFFFAOYSA-N 306.391 1.933 30 40 DDEB CN1/C(=C\c2ccccn2)C(=O)c2ccccc2S1(=O)=O 13689329 TYXWANSQTQYTGM-RAXLEYEMSA-N 300.339 1.940 30 40 DDEB COCCN1CCN(CCC(=O)Nc2sccc2C#N)CC1 69653933 DGIFCYAHMWBWII-UHFFFAOYSA-N 322.434 1.212 30 40 DDEB C#CCNC(=O)CCNC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 69618799 VUGCHINDAWHYPL-KGLIPLIRSA-N 304.777 1.699 30 40 DDEB C=CCN(CCC(=O)NC(N)=O)c1nc2c(s1)CCCC2 69739407 MEBCPWZAXWDKEK-UHFFFAOYSA-N 308.407 1.599 30 40 DDEB CC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NC1CC1 252478260 AHAWATOCAWTHFG-UHFFFAOYSA-N 309.435 1.350 30 40 DDEB C[C@H]1CN(c2nccc(C#N)n2)CCN1Cc1ccncc1F 2086884807 YENIFKGBCABDHR-LBPRGKRZSA-N 312.352 1.593 30 40 DDEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)c3cc(OC)no3)[C@H]2C1 1565554775 ZPBWJEMDPDQRBW-AVGNSLFASA-N 322.361 1.505 30 40 DDEB Cc1noc(CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)n1 58191323 SMBHTNXJHRXZIS-OAHLLOKOSA-N 311.301 1.217 30 40 DDEB C=CCNc1nc(C(=O)OCc2nnnn2CCCC)cs1 6847785 HBIDYTQTPBRBJB-UHFFFAOYSA-N 322.394 1.885 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C(\C)Nc2cccc(F)c2)C1=O 5816865 JKKIAKLIQLRQSJ-XFXZXTDPSA-N 303.293 1.776 30 40 DDEB Cc1ccn(CC(=O)NC2(C#N)CCCCCC2)c(=O)c1C#N 97094697 BCEVQGHAFHFTTK-UHFFFAOYSA-N 312.373 1.761 30 40 DDEB Cc1nc([C@H]2CCCN(C(=O)c3ccc(C#N)c(C)n3)C2)no1 72231842 IKWMIGRYPKZDBM-ZDUSSCGKSA-N 311.345 1.973 30 40 DDEB CC(C)[C@H](C#N)NC(=O)[C@H]1CN(Cc2ccccc2)CCO1 95400544 IUPDDMZBPOMUAC-JKSUJKDBSA-N 301.390 1.552 30 40 DDEB Cc1cccc(S(=O)(=O)N[C@@H]2CCC[C@]2(C)CO)c1C#N 95442332 MAUSHFDLKHMPIE-HUUCEWRRSA-N 308.403 1.696 30 40 DDEB Cc1ccc(C(=O)[C@@H](C)[n+]2cc([N+](=O)[O-])n(CCO)c2C)cc1 27529728 HJKHTGNNLGSCOS-GFCCVEGCSA-N 318.353 1.737 30 40 DDEB CCO[C@H]1C[C@@H](O)C12CCN(C(=O)C1(C#N)CCCC1)CC2 89986273 IMHYZIWCNPHQSW-KGLIPLIRSA-N 306.406 1.849 30 40 DDEB COc1cccc(C[C@H](C)/N=C(/O)N2CCNC(=O)[C@H]2C)c1 330695552 DEHZPMPGNXTMNI-NWDGAFQWSA-N 305.378 1.361 30 40 DDEB CC1(C)CC(=O)C(CC(=O)c2ccccc2)=C(NNC(=N)N)C1 5395815 VTDUVDKBMAIMIR-UHFFFAOYSA-N 314.389 1.890 30 40 DDEB O=C1N[C@H]2CCCC[C@H]2C(=O)N1OS(=O)(=O)c1ccccc1 17310897 DMZBCSVZDOQNJJ-NEPJUHHUSA-N 324.358 1.418 30 40 DDEB C/N=C(\NCCc1ccco1)NC1CCN(C(=O)OC)CC1 154134169 QBWYAZWKOVUGIZ-UHFFFAOYSA-N 308.382 1.218 30 40 DDEB CO[P@](=O)(O)/C(C)=N/NS(=O)(=O)c1ccc(C)cc1 5430731 NQRZWSXPYOXLNN-PKNBQFBNSA-N 306.280 1.439 30 40 DDEB N#Cc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 7238949 NLLLKLSYHNUQJT-UHFFFAOYSA-N 301.327 1.458 30 40 DDEB C=CCOc1ccc(C(=O)N[C@@H]2CC[S@](=O)C2)cc1OC 78963717 YTOLGNRLOWMFLJ-XUSGNXJCSA-N 309.387 1.511 30 40 DDEB C/N=C(\O)NC(=O)CN(C)Cc1ccccc1C(F)(F)F 25060877 NKJHWNBBENOVNW-UHFFFAOYSA-N 303.284 1.797 30 40 DDEB Cn1nc([N+](=O)[O-])c([C@H](C#N)c2ccccn2)c(Cl)c1=O 12574869 ZYSJYQBAWUHFAF-SSDOTTSWSA-N 305.681 1.392 30 40 DDEB COc1ccccc1N/C(N)=N\c1nc(C)c(CC#N)c(=O)[nH]1 20555611 FDLXSPCBZRZLMI-UHFFFAOYSA-N 312.333 1.211 30 40 DDEB C=CCn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)CC(C)(C)C3 22610586 XKIYETDTGVXEFF-UHFFFAOYSA-N 313.357 1.436 30 40 DDEB N#Cc1ccccc1OCC(=O)Nc1nc(CC(N)=O)cs1 71810150 IONIIBMVPIXJAA-UHFFFAOYSA-N 316.342 1.060 30 40 DDEB CS(=O)(=O)CC1(CNc2ccc([N+](=O)[O-])cc2C#N)CC1 75092896 OTGMUDKRZIAZKG-UHFFFAOYSA-N 309.347 1.703 30 40 DDEB CC[C@@H]1CN(CCOc2ccccc2C#N)CCN1C[C@@H](C)O 75129458 NGGCTLXDTKTVLK-NVXWUHKLSA-N 317.433 1.714 30 40 DDEB N#Cc1ccccc1NC(=O)C[C@@H](NC[C@H]1CCCO1)C(=O)O 28232179 DAAQKOMFDRQDAT-TZMCWYRMSA-N 317.345 1.109 30 40 DDEB COc1cccc([C@H]2C[C@H](O)CN2C(=O)c2ccc(C#N)cn2)c1 558634399 ACKLZTMPCOWEGD-WMLDXEAASA-N 323.352 1.910 30 40 DDEB CCNC(=O)N[C@H]1CN([C@@H](C)c2ccc(C#N)cc2)C[C@@H]1OC 96411342 SIMWMYPMNZTNFO-RCBQFDQVSA-N 316.405 1.638 30 40 DDEB Cc1cccc(S(=O)(=O)N(C)CC[C@@H](N)C(C)C)c1C#N 97234924 CZCCBOZCJUJYNB-CQSZACIVSA-N 309.435 1.861 30 40 DDEB Cc1cc(NCCS(=O)(=O)NCC2CCC2)c(C#N)c(C)n1 96476262 RUQWTXXKUFKTKN-UHFFFAOYSA-N 322.434 1.702 30 40 DDEB CCON=C(/C=C\[C@H](C)[N+](=O)[O-])CNC(=O)c1cccnc1 299888257 BSMGQVOYPQZEOC-VVHVBGCJSA-N 306.322 1.425 30 40 DDEB C=CCO[C@H]1[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12 5496835 XVJPYQDFXZAPEI-UJPOAAIJSA-N 300.351 1.586 30 40 DDEB CC(=O)/C(C(=O)CSc1nnc(-c2ccco2)n1C)=C(\C)N 104880348 OYKRFNOOEYTDDE-WQLSENKSSA-N 320.374 1.558 30 40 DDEB N#Cc1cccc(S(=O)(=O)NC[C@H]2Cc3ccccc3O2)c1 26866573 KBCTUBFWHFIFCC-CQSZACIVSA-N 314.366 1.840 30 40 DDEB Cc1nn(CC[S@@](=O)c2ccccc2)c(=O)c(C#N)c1C 58355527 OJGPQPPWVBMWOK-NRFANRHFSA-N 301.371 1.540 30 40 DDEB Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1C[C@@H]1CCCO1 14110407 GOJQRMLJJOQIAL-ZDUSSCGKSA-N 313.361 1.630 30 40 DDEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2ccccn2)C1=O 69161088 OJNJFNAITOOBRX-KRWDZBQOSA-N 306.325 1.920 30 40 DDEB Cc1ncn(CCS(=O)(=O)c2cccc(C#N)c2)c(=O)c1C 97082287 BSCBRNAQCCQRBU-UHFFFAOYSA-N 317.370 1.206 30 40 DDEB C#CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409403287 HRWNJCRNWDDBNR-NXNVCVFFSA-N 320.348 1.840 30 40 DDEB CS(=O)(=O)CCOCCNc1ccc(C#N)c(Cl)c1 78361929 ZJSHBTLBVYYGJN-UHFFFAOYSA-N 302.783 1.685 30 40 DDEB N#Cc1ccc(Cn2cnc(NC(=O)c3cnccn3)n2)cc1 79018797 SEJSNBCFAMNMDG-UHFFFAOYSA-N 305.301 1.240 30 40 DDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1 101312515 KSTPRUZYANBWIB-QUFAOJHZSA-N 324.427 1.616 30 40 DDEB C/N=C1/S[C@H](CC(=O)Nc2cccc(OC)c2)C(=O)N1C 100865703 PDKJBPQQSOXFEE-BFWGRDPESA-N 307.375 1.583 30 40 DDEB N#Cc1cccnc1NCCNC(=O)N1CCCSCC1 84357920 CSAXJBPJEXGJGL-UHFFFAOYSA-N 305.407 1.514 30 40 DDEB CC(C)C(=O)N1CCCN(c2nccc(C#N)c2[N+](=O)[O-])CC1 95414907 YCWCTDAKZUTXOT-UHFFFAOYSA-N 317.349 1.556 30 40 DDEB CC#CCn1nc(C)c(S(=O)(=O)N(C)Cc2ccco2)c1C 95944286 WTQKIVKWBMMCIM-UHFFFAOYSA-N 321.402 1.937 30 40 DDEB CC1(C)Cc2c(C#N)c(OCCO)nc(N3CCCC3)c2CO1 71282574 CNBVBYGKMZWFPU-UHFFFAOYSA-N 317.389 1.776 30 40 DDEB CCCNC(=O)CN1CCN([C@@H](C#N)c2ccccc2)CC1 80907689 UMNJTPWHORNGTK-INIZCTEOSA-N 300.406 1.395 30 40 DDEB C[C@]12CC[C@@H]3[C@H](CC[C@]45O[C@H]4C(=O)C=C[C@]35O)[C@H]1CCC2=O 253617349 TWKOITGXPNYPJO-SJSYHPSNSA-N 302.370 1.799 30 40 DDEB O=C(NCc1ccccc1)c1cc2c([nH]c1=O)CCC/C2=N/O 100467901 KZLFHFDODGOXMM-HKWRFOASSA-N 311.341 1.820 30 40 DDEB N#Cc1ccc(F)c(CN2CCC[C@@H](CS(N)(=O)=O)C2)c1 79311456 ZXEKHJFFSHMPIL-GFCCVEGCSA-N 311.382 1.198 30 40 DDEB CC(C)n1c(SCCC#N)nc2c1c(=O)n(C)c(=O)n2C 4540795 LZXCVHFZWIXFBO-UHFFFAOYSA-N 307.379 1.020 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCC(c2cc[nH]n2)CC1 58265330 PUMSSPWEPQYGDS-MRXNPFEDSA-N 303.410 1.644 30 40 DDEB N#CC1(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)CCCC1 48355360 SLHGVFBGYAANFD-UHFFFAOYSA-N 322.368 1.863 30 40 DDEB CCOC(=O)c1cc(C#N)c(SCC(=O)NC2CC2)nc1C 7149823 DGLMHVJCDVBHLF-UHFFFAOYSA-N 319.386 1.809 30 40 DDEB NS(=O)(=O)c1ccc(N/C(S)=N/C[C@@H]2CCCO2)cc1 8684295 YQHOVIAAPILGBY-JTQLQIEISA-N 315.420 1.211 30 40 DDEB C/N=C(/NCc1ccco1)N1CCN(C[C@H]2CCCO2)CC1 84136327 KESKRVXVTPWVTC-OAHLLOKOSA-N 306.410 1.152 30 40 DDEB CC[C@@H](OC)/C(O)=N/S(=O)(=O)c1ccccc1C(=O)OC 68721626 DCJWFPQZXAIKBK-SNVBAGLBSA-N 315.347 1.543 30 40 DDEB N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1 43976833 GHHNCSFCQSPSJW-UHFFFAOYSA-N 321.384 1.995 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)CC3(OC)CCC3)CC[C@H]2C1 1565553173 MROKMSKODAHARA-JKSUJKDBSA-N 322.449 1.681 30 40 DDEB Cc1ccc([C@H]2[C@H]([n+]3ccccc3)C(=O)NC(=O)[C@H]2C#N)cc1 101229631 BRCBDFVVQDFCLW-XHSDSOJGSA-O 306.345 1.404 30 40 DDEB C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)COc1ccc(C#N)cc1 42761794 ZLCXSPSMOGVNLX-DGCLKSJQSA-N 301.346 1.049 30 40 DDEB C#CCOc1ccc(CCNC(=O)[C@@H](C)OCCOCC)cc1 58393484 XIINTTJOZWOECL-OAHLLOKOSA-N 319.401 1.799 30 40 DDEB N#Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1 3314274 YCGHVPDGCCLZNX-UHFFFAOYSA-N 312.329 1.361 30 40 DDEB C=CCn1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1 10010768 FLGKVKDHODAEJE-UHFFFAOYSA-N 308.685 1.673 30 40 DDEB Cc1noc(C)c1S(=O)(=O)/N=C(\O)CC[C@@H]1CCCO1 48491578 QUAKUMKXPSKADV-JTQLQIEISA-N 302.352 1.896 30 40 DDEB C[C@@H](O)CN1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N 13693818 MSFIHKXIWQKTJZ-SNVBAGLBSA-N 315.398 1.703 30 40 DDEB C#CCN1CCN(C(=O)[C@@H]2SCCc3sccc32)CC1 89261727 BKLWMMFYUIWRQQ-CQSZACIVSA-N 306.456 1.856 30 40 DDEB CC(=O)C1=C(C)N=C(N[N+](=O)[O-])N[C@@H]1c1ccc(N(C)C)cc1 408730570 ICZAJWVYDVKINY-CQSZACIVSA-N 317.349 1.397 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O 218245831 UJZAIRTZVLTVSJ-VNHYZAJKSA-N 307.371 1.579 30 40 DDEB N#Cc1cc(S(=O)(=O)N2CCCC2)cc(C(F)(F)F)c1N 223705028 YGHFQWJBVVYTKL-UHFFFAOYSA-N 319.308 1.944 30 40 DDEB CCN(CC)[C@H]1CCN(C(=O)NC2CCN(CC#N)CC2)C1 95404604 UYOXRTWDPUQBDK-HNNXBMFYSA-N 307.442 1.100 30 40 DDEB C=CCN1CCOCC2(CCN(C(=O)c3csnn3)CC2)C1 1565550508 BXDWHQFWCNJSNR-UHFFFAOYSA-N 322.434 1.279 30 40 DDEB COc1nc(N)c(S(=O)(=O)c2ccccc2C)cc1C#N 20366060 NGIXWVHXQYKIBW-UHFFFAOYSA-N 303.343 1.685 30 40 DDEB COCCN(CCOC)CC(=O)N(CCC#N)Cc1ccco1 32753236 ZTLQJNXMUJEFSA-UHFFFAOYSA-N 323.393 1.117 30 40 DDEB CS(=O)(=O)N(CCOCC(F)(F)F)c1cccc(C#N)c1 97082467 HADIOGSYEFVZPX-UHFFFAOYSA-N 322.308 1.903 30 40 DDEB CC[C@](C)(NC(=O)[C@H](C)Oc1ccccc1C#N)C(=O)OC 58192570 CHQBDIHOJPHNNC-ZBEGNZNMSA-N 304.346 1.783 30 40 DDEB C=CCNC(=O)[C@H](C)Nc1ccc(OCC(=O)N(C)C)cc1 28382541 YNUOAQUSJAIYND-LBPRGKRZSA-N 305.378 1.256 30 40 DDEB C=CCc1ccc(Oc2cc(=O)n(C)c(=O)n2C)c(OC)c1 6219142 DYUPDSNQHCVSID-UHFFFAOYSA-N 302.330 1.613 30 40 DDEB CCN1C[C@@H](C(=O)NCCNc2cccc(F)c2C#N)CC1=O 65403830 MOWLGZUBQZXJSY-NSHDSACASA-N 318.352 1.094 30 40 DDEB Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)N2CCNC2=O)n1 7187967 NDFFCBQJBAZLEI-SNVBAGLBSA-N 304.375 1.603 30 40 DDEB CCN1CCN(C(=O)[C@@H](C)Sc2cc(C#N)ccn2)CC1 71918580 JUARSRHNXACPQA-GFCCVEGCSA-N 304.419 1.598 30 40 DDEB Cc1nn(CCS(=O)(=O)c2cccc(C#N)c2)cc1[N+](=O)[O-] 95994615 GOKMKUFCAJRNFN-UHFFFAOYSA-N 320.330 1.445 30 40 DDEB C=CCN/C(N)=N\C[C@@H](c1ccccc1OC)N1CCCC1 75126455 SDHQPTHLVCRFIC-HNNXBMFYSA-N 302.422 1.922 30 40 DDEB CC(C)CN1CC[C@H](C(=O)N2CCN([C@@H](C#N)C(C)C)CC2)C1 89840154 UUQZQTDTRGQMDX-IRXDYDNUSA-N 320.481 1.657 30 40 DDEB C=CCNC(=O)CN(CC)S(=O)(=O)c1cc(C)ccc1C 225932606 OSUQANGHRUJFAE-UHFFFAOYSA-N 310.419 1.616 30 40 DDEB Cc1ccc(/C(O)=N/S(=O)(=O)c2ccccc2F)c(=O)[nH]1 62674896 PLSLOQYNBHJYRE-UHFFFAOYSA-N 310.306 1.516 30 40 DDEB N#CC(C#N)[C@H](c1ccccc1F)[C@@H](C(N)=O)[n+]1ccccc1 12375255 GQQNDZYHZZXSMY-CVEARBPZSA-O 309.324 1.587 30 40 DDEB CN1CCN(c2ccc(CNCc3cccc(C#N)c3)cn2)CC1 30660503 MABNRNYQDUXTTH-UHFFFAOYSA-N 321.428 1.995 30 40 DDEB COC1=CC(=O)C[C@@H](C)[C@@]12Oc1cc(OC)cc(O)c1C2=O 31168534 RFVMVHYMAGKNDK-VPTHRUTESA-N 304.298 1.854 30 40 DDEB biogenic,in-vitro N#Cc1ccccc1N1CCCN(C(=O)[C@H]2COCCO2)CC1 46851447 OAFOKJMGUJUDBK-MRXNPFEDSA-N 315.373 1.012 30 40 DDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CC[C@@H](C(N)=O)C1 53892672 BIDAFBMCDMZCNH-LLVKDONJSA-N 312.329 1.198 30 40 DDEB NS(=O)(=O)c1ccc(N/N=C2/C[C@H]3CC=C[C@@H]23)c([N+](=O)[O-])c1 35418446 UGJCDUHYPUFGBK-UGNKWYHWSA-N 322.346 1.606 30 40 DDEB C=CCNC(=O)N1CCN(CCc2ccc(OC)cc2)CC1 58209469 QQFXXVYLAKMNJP-UHFFFAOYSA-N 303.406 1.751 30 40 DDEB CCn1cc(C#N)c(=O)n(Cc2ccc(-n3cccn3)cc2)c1=O 10888346 YONWDMDDUDDWJN-UHFFFAOYSA-N 321.340 1.136 30 40 DDEB N#Cc1ccc(OCCn2nnn(-c3cccs3)c2=O)cc1 10813754 SVNQPPJOMCYJFR-UHFFFAOYSA-N 313.342 1.441 30 40 DDEB CNS(=O)(=O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1 3426724 NOHRUGWGVYZHEZ-UHFFFAOYSA-N 315.354 1.719 30 40 DDEB CC(C)OCCCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 5020338 NMPPFNJZTORKKI-UHFFFAOYSA-N 314.389 1.890 30 40 DDEB N#Cc1cccnc1NC[C@H]1CCN(CCN2CCCC2=O)C1 65477985 NCYZGRUMNCSYHZ-CQSZACIVSA-N 313.405 1.309 30 40 DDEB Cn1c(N2CCC[C@H]2c2ccccc2)c(C#N)c(=O)n(C)c1=O 14162313 IHRMYHCCLATHTK-AWEZNQCLSA-N 310.357 1.297 30 40 DDEB C[C@@H](OC[C@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccccc1 69282086 HRGPOMVIIDIAAF-VXGBXAGGSA-N 313.375 1.916 30 40 DDEB C=CCCS(=O)(=O)N1CCC([C@H](O)C(F)(F)F)CC1 95433431 GIMRRMKTUNKRNL-JTQLQIEISA-N 301.330 1.528 30 40 DDEB Cn1cc(C#N)c(=O)n(Cc2ncc(Cl)cc2Cl)c1=O 95990801 PTXBWUZNBAQRHY-UHFFFAOYSA-N 311.128 1.169 30 40 DDEB C[C@@H](NC(=O)c1cc(C#N)cn1C)C(=O)NCc1ccccc1 75106866 PJGIMZFEBREZOK-GFCCVEGCSA-N 310.357 1.331 30 40 DDEB Cc1cc(S(=O)(=O)N2CCN(CC#N)CC2)c(F)cc1F 84674214 AVHQHAOYSHPMEZ-UHFFFAOYSA-N 315.345 1.103 30 40 DDEB CCOC(=O)CN(C(C)C)S(=O)(=O)c1cccc(C#N)c1 38013359 WTQNOVFDJBWQTQ-UHFFFAOYSA-N 310.375 1.520 30 40 DDEB N#C[C@@H]1CN(C(=O)c2c(F)cccc2Br)CCO1 96454317 CBVJLWTZCWPNAO-MRVPVSSYSA-N 313.126 1.953 30 40 DDEB N#Cc1cccc(N2CCC[C@H](C(=O)N3CCSCC3)C2)n1 1889096246 MRYUFXQHYYSZCG-ZDUSSCGKSA-N 316.430 1.745 30 40 DDEB C=CCn1c(-[n+]2ccccc2)c(C=O)n(-c2ccccc2)c1=O 492721 KKLZDDVUNUPRLT-UHFFFAOYSA-N 306.345 1.914 30 40 DDEB N#Cc1ccc(N2CCC(C(=O)NC[C@@H]3CCOC3)CC2)nc1 41370068 HGELNPJHFPICCR-AWEZNQCLSA-N 314.389 1.322 30 40 DDEB CC(=O)Nc1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1 1812895 CANQOTTXLVSUQQ-UHFFFAOYSA-O 300.294 1.724 30 40 DDEB Cc1nnc(N(C)CCCN2CCN(C)CC2)c(C#N)c1C 69743010 YUHPCTGQQZTKIE-UHFFFAOYSA-N 302.426 1.039 30 40 DDEB Cn1cc(C(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)cn1 54345328 XDUSTRHIUQVAAV-MRXNPFEDSA-N 315.421 1.650 30 40 DDEB C=CCc1cc(CN2CCCC[C@@H]2C(N)=O)c(O)c(OC)c1 25049970 FCBOBXRITYGRRI-CQSZACIVSA-N 304.390 1.969 30 40 DDEB CN1CCN(c2ccc(CNc3ncccc3C#N)cn2)CC1 58433310 DLBBAQAGUMLGGZ-UHFFFAOYSA-N 308.389 1.712 30 40 DDEB C#CC(CC)(CC)NC(=O)Cn1cnc2ccsc2c1=O 14093047 LDSJOLGZJADDJM-UHFFFAOYSA-N 303.387 1.766 30 40 DDEB CC(C)[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 14270532 PMPDLVAZWFZZAK-AWEZNQCLSA-N 312.373 1.765 30 40 DDEB O=C1CCCC2=C1[C@@H](c1cccs1)c1c([nH]c(=O)[nH]c1=O)N2 5446915 SIHZZDXUEZZGOP-LLVKDONJSA-N 315.354 1.689 30 40 DDEB C=CCO[C@@H](C)C(=O)N1CCC(c2nnc3n2CCC3)CC1 69453189 XENISIGJGCIPRK-LBPRGKRZSA-N 304.394 1.521 30 40 DDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C(C)C)C2CC2)CC1 91539079 VGSNDGPKRFIOHK-INIZCTEOSA-N 306.454 1.552 30 40 DDEB C=CCN1C(=O)C(=O)N(CCOc2ccc(CC#N)cc2)C1=O 71899330 ZMCMGXZJPIINLZ-UHFFFAOYSA-N 313.313 1.108 30 40 DDEB CN1CCO[C@H](/C(O)=N/c2nc(Cc3ccc(F)cc3)n[nH]2)C1 96500640 UFKRURRSYOKHHQ-LBPRGKRZSA-N 319.340 1.453 30 40 DDEB N#Cc1cccc(N2CCCN(c3ccc4nncn4n3)CC2)n1 1565519698 WTSPYOWUCMABEH-UHFFFAOYSA-N 320.360 1.108 30 40 DDEB C[C@@H]1CCNC(=O)[C@@H]1NC(=O)NCc1cc(C#N)ccc1F 193888317 CZSBVZLPGRBKRT-NOZJJQNGSA-N 304.325 1.021 30 40 DDEB N#Cc1nccnc1N1CCC[C@@H](CNC(=O)c2ccccc2)C1 96452677 RHCJODUQIQKPPV-AWEZNQCLSA-N 321.384 1.995 30 40 DDEB COC(=O)[C@H](C#N)[C@](C#N)(C(=O)OC)[C@H]1CCCCCC1=O 247869255 YXDVCPLEVGUDPU-ZIBATOQPSA-N 306.318 1.132 30 40 DDEB Cc1nnc2n1CCN(C(=O)c1cc3ccccc3n1CC#N)C2 69453518 UTBINHOXIKVRAH-UHFFFAOYSA-N 320.356 1.721 30 40 DDEB O=C1NC(=O)C(=NNc2ccccc2Oc2ccccc2)C(=O)N1 12346016 VCDXTQSNFWHHEF-UHFFFAOYSA-N 324.296 1.613 30 40 DDEB CCC/N=C1/NC(=O)[C@H](CC(=O)NCc2ccccc2)S1 21133300 WVVSJXSZXKFNEJ-LBPRGKRZSA-N 305.403 1.691 30 40 DDEB COC(=O)C[C@H]1C=C[C@@H](OC)[C@]2(C)C(=O)C(OC)=CC(=O)[C@@H]12 8652642 ZVIXZWVDYMJGBD-XMJZZDKSSA-N 308.330 1.055 30 40 DDEB O=C(O)c1ccc(/C=N/Nc2nnnn2-c2ccccc2)cc1 4419353 NWHRMLWQKYJOLQ-MHWRWJLKSA-N 308.301 1.807 30 40 DDEB CC(C)N(CCC#N)C(=O)CCS(=O)(=O)C1CCCC1 65587581 FRZQURJULKWVFE-UHFFFAOYSA-N 300.424 1.885 30 40 DDEB C#CCSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1 15107324 AJWAAZGYCFPHNH-UHFFFAOYSA-N 300.318 1.949 30 40 DDEB Cc1ccccc1OCCn1c(=O)c(C#N)c2n(c1=O)CCC2 9478517 CAQRJODHQROYKD-UHFFFAOYSA-N 311.341 1.215 30 40 DDEB CC1CCN(CCCNS(=O)(=O)c2ccc(C#N)cc2)CC1 7728818 RETBOLKISRFWSE-UHFFFAOYSA-N 321.446 1.959 30 40 DDEB CNC(=O)c1cccnc1NCCOc1ccc(CC#N)cc1 95961988 IEHXJLRSBIHIRU-UHFFFAOYSA-N 310.357 1.998 30 40 DDEB Cc1cc(CN(C)C[C@H](O)COc2ccc(C#N)cc2)no1 29727933 UEAHXKADXZJMIA-HNNXBMFYSA-N 301.346 1.726 30 40 DDEB COC(=O)c1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 3178689 RMTBJOUEBAUMMZ-LFIBNONCSA-N 318.354 1.786 30 40 DDEB N#Cc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 5507091 QBLJZQNVUPYAJJ-UHFFFAOYSA-N 306.277 1.969 30 40 DDEB N#Cc1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)cc1 3287886 WESGMXHENSZQIA-UHFFFAOYSA-N 322.368 1.681 30 40 DDEB N/C(=N/C1CC1)NCCCNc1ccc(C(F)(F)F)cn1 58289331 OAECPOROJDKCQE-UHFFFAOYSA-N 301.316 1.969 30 40 DDEB C[C@H](C#N)CN(C)C(=O)NCc1ccccc1Cn1cncn1 45926951 MFPVOOKCGNQKLD-CYBMUJFWSA-N 312.377 1.627 30 40 DDEB Cc1cc(C(=O)N2CCc3c(sc(N)c3C#N)C2)cc(=O)[nH]1 97045197 LFHVUGSYKOKENJ-UHFFFAOYSA-N 314.370 1.397 30 40 DDEB CCOC(=O)C(=O)[C@H](C#N)c1nnc(-c2ccccc2)s1 6784750 QQSZNEJLMWMGCV-JTQLQIEISA-N 301.327 1.944 30 40 DDEB C=CCNC(=O)NCc1cccc(C(=O)NC[C@H]2CCCO2)c1 67931984 LXIRYRJGXAIVSL-OAHLLOKOSA-N 317.389 1.581 30 40 DDEB Cc1ccc(Cl)c(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)c1 95945676 UFRGPCZCRHUAON-CYBMUJFWSA-N 314.794 1.952 30 40 DDEB C=CCN1C(=O)N/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C1=O 409148710 ZZASCMDBFYLLTI-WTKPLQERSA-N 317.257 1.402 30 40 DDEB C=CCNC(=O)C1(NC(=O)CC2(O)CCCC2)CCCCC1 73261832 DIQZRYQCDOOFLH-UHFFFAOYSA-N 308.422 1.803 30 40 DDEB COC(=O)c1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(OC)c1 2362803752 GRNVOVVUVNSXLN-UHFFFAOYSA-N 310.130 1.920 30 40 DDEB COc1ccc(S(=O)(=O)/N=C(\O)C(C)C)c([N+](=O)[O-])c1 48518806 GRPGGNARTVYZNB-UHFFFAOYSA-N 302.308 1.905 30 40 DDEB CCN(CC)CC#CCNC(=O)Nc1ccc2c(c1)OCO2 75164410 VKHHXKZUXQHGHP-UHFFFAOYSA-N 303.362 1.882 30 40 DDEB COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c2c1NC(=O)C2 199821140 MZZTXAKOKKHCFU-UHFFFAOYSA-N 317.150 1.267 30 40 DDEB C=CCN1C[C@H]2OCC[C@H]2[C@H](C(=O)NCc2ccccn2)C1 96064907 JZZXXGLNGYJMEQ-ARFHVFGLSA-N 301.390 1.221 30 40 DDEB Cc1cnn(C[C@H](C)NC[C@H](O)COc2ccc(C#N)cc2)c1 69810335 VZTCECHRKCNKLD-HOCLYGCPSA-N 314.389 1.481 30 40 DDEB Cc1cccn2c(=O)c3cc(C#N)c(=N)n(CC(C)C)c3nc12 101036791 AGLSMVAFYJEOKK-UHFFFAOYSA-N 307.357 1.965 30 40 DDEB CC(=O)O[C@@H]1C[C@@]2(CO2)[C@@H]2C[C@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]12 103920239 GUPJMHQKUBEDJH-WLDCJEDISA-N 322.357 1.062 30 40 DDEB Cc1nn(C)c(C)c1CN1CCN(c2nccnc2C#N)CC1 105792144 NBYZRVJUCPIRDG-UHFFFAOYSA-N 311.393 1.021 30 40 DDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1cccc(C(N)=O)c1 25332932 JCRCIFAFGPPTHG-LBPRGKRZSA-N 323.352 1.741 30 40 DDEB CN(CCC#N)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2 3284389 ZRPWTKZYARBRSY-GQCTYLIASA-N 316.313 1.344 30 40 DDEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CCc2ccncc2)C1=O 58328335 XCCHXLYARPZHGY-SFHVURJKSA-N 320.352 1.963 30 40 DDEB COC(=O)C1CCN(S(=O)(=O)/N=C(\O)CC(C)C)CC1 48868494 XUDLLWLBGQTNCZ-UHFFFAOYSA-N 306.384 1.119 30 40 DDEB COCCOC(=O)/C(=C\c1ccc(OC(C)=O)cc1)C(C)=O 6186074 YSXPQSZLOYHBSN-GDNBJRDFSA-N 306.314 1.774 30 40 DDEB N#Cc1ccc(C(=O)CSc2n[nH]c(=O)n2C2CC2)cc1 14134815 GFQHDSQETAYOOM-UHFFFAOYSA-N 300.343 1.753 30 40 DDEB C/N=C1/S/C(=C\c2ccc(OCC(N)=O)cc2)C(=O)N1C 4704760 WFZLYSLCWWILSS-VCJMRONBSA-N 305.359 1.083 30 40 DDEB C#CCOc1ccccc1/C=C1\SC(NC(C)=O)=NC1=O 4723934 PHQCVEZZBHBTNA-LCYFTJDESA-N 300.339 1.805 30 40 DDEB C=CCNC(=O)CC[C@@H]1NC(=O)N([C@@H](C)c2ccccc2)C1=O 9485977 WBGIYRGWVFTYSL-JSGCOSHPSA-N 315.373 1.750 30 40 DDEB CCc1ccc(C(=O)N[C@@H](C#N)[C@H]2CCOC2)cc1[N+](=O)[O-] 95405824 CMFYGOINIIDQOJ-STQMWFEESA-N 303.318 1.816 30 40 DDEB CC/N=C(/NC[C@H]1CCCN1CC)N1CCC(OCC)CC1 195536632 XEPFJQRVVCXJRH-OAHLLOKOSA-N 310.486 1.937 30 40 DDEB OCCSc1n[nH]c(N=C(O)C2CCN(C3CC3)CC2)n1 330032805 RXQCPXHTCKHRQR-UHFFFAOYSA-N 311.411 1.352 30 40 DDEB OC[C@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F 196594818 XQNPGKQYINWYIF-BYPYZUCNSA-N 306.149 1.527 30 40 DDEB C=CCN1C(=O)C[C@H](Sc2ccccc2C(=O)OC)C1=O 5031772 SQNXZKMYILKAHR-LBPRGKRZSA-N 305.355 1.879 30 40 DDEB CC(C)(C)c1nn2cnnc2n(/N=C/c2cccs2)c1=O 5976739 VSTOGFWVJBMJNI-VIZOYTHASA-N 302.363 1.527 30 40 DDEB C/C(=N\N=C\c1ccccc1)c1nnn(-c2nonc2N)c1C 50766 JPOCNXDRDURCNK-GONBZBRSSA-N 310.321 1.384 30 40 DDEB Cc1ccc(S(=O)(=O)N=C2C=CC(=O)C=C2)cc1[N+](=O)[O-] 4302841 YIOWRISWDDNRJP-UHFFFAOYSA-N 306.299 1.728 30 40 DDEB C[C@@H]1CCc2ccccc2N1C(=O)Cn1cnc(C#N)c1C#N 97379958 WDFLQAKIUSMAPM-GFCCVEGCSA-N 305.341 1.994 30 40 DDEB CCOc1cc(/C=N/n2cn[nH]c2=S)cc([N+](=O)[O-])c1O 34738829 BSUAXDFXXYNWAN-WLRTZDKTSA-N 309.307 1.835 30 40 DDEB CCc1cc(=O)oc2cc(OCC(=O)NCCC#N)ccc12 12972877 CMWIUEQNGNFDOX-UHFFFAOYSA-N 300.314 1.764 30 40 DDEB C#Cc1cccc(N(Cc2ccccc2)C(=O)Cn2cnnn2)c1 65564812 FRRHHANRPLDGJG-UHFFFAOYSA-N 317.352 1.888 30 40 DDEB N#CCCN(CCC#N)C(=O)Cn1ccnc1-c1ccccn1 69445486 DNEUGXIDOKBTHW-UHFFFAOYSA-N 308.345 1.601 30 40 DDEB N#Cc1ccccc1NC(=O)C(=O)NC[C@H](O)Cc1ccccc1 70639370 UXZPXFMRKCQOON-OAHLLOKOSA-N 323.352 1.217 30 40 DDEB CCn1cc(C#N)c(=O)n(CCCOc2ccc(F)cc2)c1=O 31794672 VGZVWFMHDVBIPI-UHFFFAOYSA-N 317.320 1.510 30 40 DDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)Cc2ccccc2)C1 225799361 UXJGATNSQPWEEZ-CQSZACIVSA-N 308.341 1.571 30 40 DDEB NC(N)=NS(=O)(=O)c1ccc(N/C=C2/CCCCC2=O)cc1 22780742 NZMOQHYVBTVLNU-KTKRTIGZSA-N 322.390 1.088 30 40 DDEB O=C1C=C(N[C@@H](CO)[C@H](O)c2ccccc2)c2ccccc2C1=O 104975368 JAFKZWSNOZIZDL-FUHWJXTLSA-N 323.348 1.477 30 40 DDEB Cn1ncc2c1CCC[C@H]2NS(=O)(=O)c1cccc(C#N)c1 26850979 BWBYLVQTOQHQTN-CQSZACIVSA-N 316.386 1.648 30 40 DDEB C[C@H]1CCC[C@H](NC(=O)NCCCc2n[nH]c(N)c2C#N)C1 65611302 OUMPAYIOOTYZBW-QWRGUYRKSA-N 304.398 1.674 30 40 DDEB N#Cc1cccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1 15738846 MLCWRCVSJIQWDN-UHFFFAOYSA-N 304.309 1.976 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)[C@@H]3C[C@@H]3c3ccco3)CC2)nc1 71835037 SNKMDINTBZJVOY-LSDHHAIUSA-N 322.368 1.999 30 40 DDEB Cc1oncc1C(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225486367 DOLWZONNRCNQGX-LLVKDONJSA-N 313.317 1.328 30 40 DDEB CCN(CC)C(=O)c1ccc(C/N=C(/N)N2CCOCC2)cc1 252497228 QBWBDHFVSNMUDG-UHFFFAOYSA-N 318.421 1.316 30 40 DDEB CN1CCC(CN(C)S(=O)(=O)c2cccc(C#N)c2)CC1 63124801 ZFVKBTMBVFYTMQ-UHFFFAOYSA-N 307.419 1.521 30 40 DDEB CC(C)C[C@@H](C#N)NC(=O)CCS(=O)(=O)C1CCCC1 69627959 UBULJJPMGXJQJC-LBPRGKRZSA-N 300.424 1.788 30 40 DDEB Cc1nn(Cc2nc(CCC(C)C)no2)c(=O)c(C#N)c1C 71828102 PXSFNNRAFXPXNV-UHFFFAOYSA-N 301.350 1.752 30 40 DDEB N#Cc1ccc(CN2CCO[C@@H](C(=O)NC3CC3)C2)c(F)c1 1889091512 IRCLJTGLECMNDK-OAHLLOKOSA-N 303.337 1.177 30 40 DDEB COC(=O)C1=C(C)NC(=O)[C@@H]1/C=N/OCc1ccccc1F 100913997 JFJDMRSFOKBPJY-RGOWCBCBSA-N 306.293 1.521 30 40 DDEB C=CCNC(=O)c1nc(COc2ccc(NC(C)=O)cc2)no1 20722234 WSVSPQRUSLRVDB-UHFFFAOYSA-N 316.317 1.523 30 40 DDEB C[n+]1cc(C(=O)NCCC[N+]2(C)CCCCC2)ccc1/C=N/O 1838554 NRTGDCNSYRINDV-UHFFFAOYSA-P 320.437 1.070 30 40 DDEB CC(=O)O[C@@H]1C[C@@]2(CO2)[C@@H]2C[C@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]12 103920249 GUPJMHQKUBEDJH-DQWDFXTHSA-N 322.357 1.062 30 40 DDEB N#Cc1ccc(N2CCCN(c3cccnn3)CC2)c([N+](=O)[O-])c1 84429203 HWZLJTWGNWXJHG-UHFFFAOYSA-N 324.344 1.973 30 40 DDEB Cc1nc(SCC(=O)N2CCNC2=O)c(C#N)c(C)c1C 5172362 SFIYYDJPZQPZOJ-UHFFFAOYSA-N 304.375 1.522 30 40 DDEB COC(=O)[C@@H](CNc1nccnc1C#N)Cc1ccc(O)cc1 69773955 HMNIHSIQCCKCSR-GFCCVEGCSA-N 312.329 1.498 30 40 DDEB N#C[C@H](NC(=O)CNC(=O)c1ccccc1)c1ccccc1F 96409501 IVOSRTMUHRREKI-HNNXBMFYSA-N 311.316 1.937 30 40 DDEB N#Cc1ncn(CCc2ncc(-c3cccc([N+](=O)[O-])c3)o2)n1 71857380 HRFJFDNNNZHPLF-UHFFFAOYSA-N 310.273 1.956 30 40 DDEB N#CCN(C(=O)C[C@@H]1CN(Cc2ccccc2)CCO1)C1CC1 74724943 GVBMJHLACMPKPB-QGZVFWFLSA-N 313.401 1.792 30 40 DDEB CO[C@@H]1[C@@H]2C[C@H]3[C@@H](C2)CN(S(=O)(=O)CC2(C#N)CCCC2)[C@H]31 329069660 NABOKLNEPMRNQV-BTFPBAQTSA-N 324.446 1.755 30 40 DDEB CS(=O)(=O)[C@H](CO)/C(=N/O)c1ccc(Br)cc1 96524632 CXYROBRMZPNUIX-UUOLZROSSA-N 322.180 1.033 30 40 DDEB C=C(C)CNC(=O)NCc1ccc(N2CCN(CC)CC2)nc1 156750047 XJZGHFAJKXLTJS-UHFFFAOYSA-N 317.437 1.599 30 40 DDEB CCOc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C#N)CC2=O)cc1 21249125 PHLUTWJSTUEOCN-RYUDHWBXSA-N 302.330 1.893 30 40 DDEB C#CCNC(=O)CN(CC(=O)OC)Cc1ccccc1Cl 52864590 WXBBDPFFDNQTRA-UHFFFAOYSA-N 308.765 1.064 30 40 DDEB NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccco1 59488764 SYHYSZQVFASFEX-NTUHNPAUSA-N 310.291 1.281 30 40 DDEB C=CCN(CC=C)S(=O)(=O)c1[nH]nc(C)c1C(=O)OCC 58086924 JFQYZOLWCKYBIG-UHFFFAOYSA-N 313.379 1.258 30 40 DDEB Cc1nnc(NC[C@H]2CN(CC(C)C)CCO2)c(C#N)c1C 69485391 CBPQFZHTNLPCHH-AWEZNQCLSA-N 303.410 1.734 30 40 DDEB C#CCOc1ccc(NC(=O)CCn2cc([N+](=O)[O-])cn2)cc1 71888148 ZJWSEFVTWYPEML-UHFFFAOYSA-N 314.301 1.832 30 40 DDEB CC(C)(CNC1CCN(Cc2ccc(C#N)cc2)CC1)C(N)=O 97237694 XQYJDANSIANZDN-UHFFFAOYSA-N 314.433 1.624 30 40 DDEB CS(=O)(=O)CCn1ccc(NCc2ccc(C#N)cc2)n1 89484334 IVWJOZZEXAQXKX-UHFFFAOYSA-N 304.375 1.411 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)COC 225639852 CYLGQACPMKXGTR-RBSFLKMASA-N 323.370 1.472 30 40 DDEB CN1CCC[C@@H](N2CCN(c3nc4ccccn4c3C#N)CC2)C1 96501083 SMCPIXPVHFWVNC-OAHLLOKOSA-N 324.432 1.422 30 40 DDEB Nc1nnnn1/N=C/c1ccc(OCc2ccc(F)cc2)cc1 6225538 BCHXNOCTSYXTCH-GIJQJNRQSA-N 312.308 1.856 30 40 DDEB N#CCc1ccc(NC(=O)c2ccc(OCC(N)=O)cc2)cc1 32778008 HGDLZJXPLXONPF-UHFFFAOYSA-N 309.325 1.869 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC[C@@H]1CCCO1 23183204 XTCMMNQOIWCSOH-ZDUSSCGKSA-N 317.389 1.481 30 40 DDEB CCOC(=O)c1sc(N)c(C#N)c1CN1C[C@H](C)O[C@@H](C)C1 23991077 UXVVIVQURMZPIA-UWVGGRQHSA-N 323.418 1.988 30 40 DDEB COC(=O)c1ccc(S(=O)(=O)N[C@@H](C)CC#N)c(Cl)c1 58377597 AQDXGLIDOCXYRV-QMMMGPOBSA-N 316.766 1.707 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)[C@H]1CC(=O)N(C2CCCCCC2)C1 102762953 QOFNGROXVCJZKE-AAEUAGOBSA-N 305.378 1.013 30 40 DDEB C=CCNC(=O)[C@H](C)N(C)CCc1ccc(OC)c(OC)c1 36397377 SSRBZZQLPVSEMG-ZDUSSCGKSA-N 306.406 1.869 30 40 DDEB CN(C)c1nc(N)nc(COc2ccc(C#N)cc2Cl)n1 11276415 RSKQEGUGGUAZJB-UHFFFAOYSA-N 304.741 1.624 30 40 DDEB C[C@](C#N)(NC(=O)CN1CCO[C@H](c2nccs2)C1)C1CC1 97203731 NPSGOFTTYMAWLP-SWLSCSKDSA-N 320.418 1.325 30 40 DDEB C#Cc1cccc(NC(=O)CNS(=O)(=O)CC2CCCC2)c1 89261926 BZVDTGCMXPPQPE-UHFFFAOYSA-N 320.414 1.716 30 40 DDEB O=c1c2ccccc2nc(O)n1N=Cc1ccc2c(c1)OCCO2 409344006 JNCNNGNJIQKELK-UHFFFAOYSA-N 323.308 1.756 30 40 DDEB CCCS(=O)(=O)/N=C(\O)c1cc2c(C)nn(C)c2s1 96416187 YVQCCCLRTWLTOO-UHFFFAOYSA-N 301.393 1.988 30 40 DDEB C=CCOC[C@H]1CN(Cc2csc(C)n2)Cc2nnn(C)c21 96198542 MALQBEIDPDSVCH-GFCCVEGCSA-N 319.434 1.882 30 40 DDEB COc1ccnc(N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)n1 1888843407 KMPBWEYSRHEJOD-OKILXGFUSA-N 322.372 1.324 30 40 DDEB CN(C)c1cc(N2CCN(c3cccnc3C#N)CC2)ncn1 1889108537 HXUJMBIGLKWNHC-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB C[C@@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)/C=C/c1cccc(C#N)c1 104104448 IRNMSTYDFXLVSY-AMRKSYTLSA-N 318.398 1.605 30 40 DDEB C[C@H](C(=O)N(C)CCC#N)N1CCO[C@H](c2ccc(F)cc2)C1 44736567 HQJZEJAXMSLIHO-CJNGLKHVSA-N 319.380 1.960 30 40 DDEB CC(C)NC(=O)[C@@H](C#N)C(=O)CCc1nc(-c2ccoc2)no1 102738861 VPBWBAHQIIXBBG-NSHDSACASA-N 316.317 1.496 30 40 DDEB COc1ccccc1/C(N)=N/OCC(=O)N1CCCCCC1 95348572 RKSAFNANUUJBEZ-UHFFFAOYSA-N 305.378 1.735 30 40 DDEB N#Cc1cc([N+](=O)[O-])cn(C[C@@H](O)c2cccc(F)c2)c1=O 95416326 WDKCEDXPAFEWCC-CYBMUJFWSA-N 303.249 1.501 30 40 DDEB CS(=O)(=O)N1CCC(C(=O)Nc2ccc(C#N)cc2)CC1 14105906 SPCXDRUZCTYNNL-UHFFFAOYSA-N 307.375 1.168 30 40 DDEB CCn1c(S)n[n+]2c(N)c(C#N)c(-c3ccco3)c(C#N)c12 17173198 KODBRWPROICDJP-UHFFFAOYSA-O 311.350 1.516 30 40 DDEB Cn1ncc(/N=C/c2ccccc2O)c1C(=O)N1CCOCC1 18190656 RFMKETYUXNQTKF-LICLKQGHSA-N 314.345 1.349 30 40 DDEB CC[C@H]1CN(C(C)=O)CC[C@H]1NCc1cc(C#N)n(C)c1C 89948824 ZPZXRLFUJWQHGP-WMLDXEAASA-N 302.422 1.942 30 40 DDEB CCSc1nc(N2CCOCC2)c2c(c1C#N)CCN(C)C2 20625072 KCSKYCKKYJZZQF-UHFFFAOYSA-N 318.446 1.890 30 40 DDEB C=CC/N=C(/NCCOC)NC[C@@H](O)COc1cccc(C)c1 75583036 LVPPKEZGVYWQCP-OAHLLOKOSA-N 321.421 1.102 30 40 DDEB COc1ccc(C(=O)O[C@H]2[C@@H]3O[C@@]34CO[C@@H]3OCC[C@@H]2[C@H]34)cc1 5513610 HYXZGKILLWBDMB-IFMAEWBWSA-N 318.325 1.381 30 40 DDEB C=CCNC(=O)C[C@H]1N=C2c3ccccc3NC(=S)N2C1=O 2966916 SOPWFGFVOHGYPS-LLVKDONJSA-N 314.370 1.047 30 40 DDEB COC(=O)C1(C(=O)OC)[C@H](c2ccc(Cl)cc2)C1(C#N)C#N 4580291 XLDDVRNKKDXEQE-LLVKDONJSA-N 318.716 1.803 30 40 DDEB N#Cc1ccc(N2CCCN(C(=O)[C@H]3COCCO3)CC2)cc1 46848179 DZXPHRKWNILRBV-MRXNPFEDSA-N 315.373 1.012 30 40 DDEB COc1ccc(C(=O)Nc2c(C#N)cnn2C)cc1[N+](=O)[O-] 11226539 XZCPLSSGUYUJGZ-UHFFFAOYSA-N 301.262 1.461 30 40 DDEB CC/N=C(/NCc1noc(C)n1)N(C)Cc1ccc(OC)cc1 95964939 AQSUPQDDJLAIFB-UHFFFAOYSA-N 317.393 1.984 30 40 DDEB COC(=O)[C@H](CC[S+](C)C)N1C(=O)c2ccccc2C1=O 4114134 AGDUIOYZZFWGMW-LBPRGKRZSA-N 308.379 1.092 30 40 DDEB COc1ccc(OC)c([C@H](C)NC(=O)Cn2cnc(C#N)n2)c1 14144175 FGQAGAXJNWMYLP-JTQLQIEISA-N 315.333 1.044 30 40 DDEB COCCCNC1=C(NC(C)=O)C(=O)c2ccccc2C1=O 19890807 WXEGJSZKIINCIU-UHFFFAOYSA-N 302.330 1.039 30 40 DDEB N#Cc1c(F)cccc1S(=O)(=O)N1CCN(C2CCC2)CC1 96428013 UEXJXGZIEXGGID-UHFFFAOYSA-N 323.393 1.556 30 40 DDEB COc1ccccc1N/C(N)=N/CCN1CCCCCC1=O 69809830 VWPAWNSRAVXKTF-UHFFFAOYSA-N 304.394 1.824 30 40 DDEB N/C(=N/CC[C@@H]1CCCO1)N1CCN(c2nccs2)CC1 71847223 UBJPFTKOTCVGIQ-LBPRGKRZSA-N 309.439 1.149 30 40 DDEB C[C@@H]1CN(C[C@H](C#N)CCC#N)CCN1Cc1nccn1C 71876901 JDRBUEPHCPTOSP-CABCVRRESA-N 300.410 1.370 30 40 DDEB C[C@H](C#N)CN(C)[C@H](C(=O)N1CCOCC1)c1ccccc1 71824951 VEOXXHYTJXEWTP-ZBFHGGJFSA-N 301.390 1.678 30 40 DDEB CC/N=C(/NC[C@@H]1CCS(=O)(=O)C1)NC1CCCCC1 95948118 KNLPLNSZJDFDPT-LBPRGKRZSA-N 301.456 1.309 30 40 DDEB Cc1nc(C)c(CO/N=C(\N)CN2CCOC(C)(C)C2)s1 97009601 JKBPMXNBKFNFHD-UHFFFAOYSA-N 312.439 1.660 30 40 DDEB COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(CC(F)F)CC1 83169787 DVADMRSMWMFZDR-OAHLLOKOSA-N 323.343 1.655 30 40 DDEB C[C@@H]1CC[C@@H](CO)CN1CCS(=O)(=O)c1cccc(C#N)c1 95436523 FRVFQLZZVHCJQZ-UKRRQHHQSA-N 322.430 1.425 30 40 DDEB Cc1c(CNC2CCN(C(=O)C(C)C)CC2)cc(C#N)n1C 58004609 CXVLTQNRCFMOEI-UHFFFAOYSA-N 302.422 1.942 30 40 DDEB N/C(=N\Cc1cccnc1N1CCOCC1)NC1CCCC1 75126465 YQGQFDURYLKTEH-UHFFFAOYSA-N 303.410 1.265 30 40 DDEB N#Cc1cccnc1N1CCO[C@H](C(=O)N2CCCCC2)C1 1888891017 XPSVXNRJWWHJIS-AWEZNQCLSA-N 300.362 1.171 30 40 DDEB COC(=O)C1CCN(S(=O)(=O)/N=C(\O)CCC(C)C)CC1 52766927 CKXRLVGIVQHKFA-UHFFFAOYSA-N 320.411 1.509 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CC(=O)O)[C@H]1c1ccccc1Cl 4854510 FDFGCBHWIDFGQP-LBPRGKRZSA-N 309.705 1.709 30 40 DDEB Cc1ccc(NC(=O)CSCC(=O)NC[C@@H](C)C#N)cc1 71893477 MCXNPXYJLXXRSP-LBPRGKRZSA-N 305.403 1.943 30 40 DDEB C#CCN1CCN(CCCS(=O)(=O)c2cccc(C)c2)CC1 97094684 DWGHWXHEEYEGND-UHFFFAOYSA-N 320.458 1.410 30 40 DDEB COC(=O)c1cc(=O)nc(N/N=C\c2ccc(OC)cc2)s1 31769503 FCAAAWKVQNSYRG-NVNXTCNLSA-N 319.342 1.745 30 40 DDEB COc1ccc(-c2ncc(/C=N/NC(N)=S)cn2)cc1OC 96191281 QDYPVHCBWGJUQF-QGMBQPNBSA-N 317.374 1.328 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H]1CC[C@H](C(=O)O)C1 97062378 GNLBGTGIDTVBCW-NWDGAFQWSA-N 308.359 1.398 30 40 DDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)NC2CCCC2)C1 225804007 VJVWCZPBTWGZPW-LBPRGKRZSA-N 301.350 1.454 30 40 DDEB CC(C)[C@@H](CNCc1cccc(C#N)c1)N1CCN(C)CC1 30664947 WGLBIGUROHGMRN-GOSISDBHSA-N 300.450 1.920 30 40 DDEB CN1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3)nc2)CC1 47523169 QIDARNLJBYRDQZ-UHFFFAOYSA-N 321.384 1.957 30 40 DDEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(C(N)=O)cc1 100149710 VSHKFMHCCUOBJQ-HKWRFOASSA-N 321.340 1.976 30 40 DDEB N#Cc1c(NC=C2C(=O)NC(=O)NC2=O)sc2c1CCCC2 9332580 IAOYTBYQBSWAQP-UHFFFAOYSA-N 316.342 1.160 30 40 DDEB C=CCCS(=O)(=O)N1CCC([C@@H](O)C(F)(F)F)CC1 95433432 GIMRRMKTUNKRNL-SNVBAGLBSA-N 301.330 1.528 30 40 DDEB C[C@H](NC(=O)c1ccco1)C(=O)N(C)Cc1cccc(C#N)c1 25100821 HUQPRDHETWCERB-LBPRGKRZSA-N 311.341 1.928 30 40 DDEB CO[C@@]1(C)[C@H](O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)[C@H]1O 35270654 BYGXUUOADNRIED-ZACQAIPSSA-N 322.357 1.371 30 40 DDEB biogenic,in-vitro CCNC(=S)N/N=C/c1ccccc1OCC(=O)OCC 33855661 OPWMDMMERLGBDM-CXUHLZMHSA-N 309.391 1.446 30 40 DDEB C[C@H](OC(=O)C1=COCCO1)C(=O)NC1(C#N)CCCCC1 7783748 UMPUGWSLGKVANK-NSHDSACASA-N 308.334 1.149 30 40 DDEB O=C(NCC#CCN1CCOCC1)c1cc(-c2ccco2)on1 75164822 FUZPGGMNJUWFEA-UHFFFAOYSA-N 315.329 1.000 30 40 DDEB COCCN(CCC#N)C(=O)c1cc(=O)[nH]c2cc(F)ccc12 96449583 CSCVGJDXWQOZOD-UHFFFAOYSA-N 317.320 1.669 30 40 DDEB N#C[C@H](C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1ccccn1 49456376 FFYNCTWNHALECI-OCCSQVGLSA-N 309.325 1.900 30 40 DDEB CN(CC#N)S(=O)(=O)c1cc(F)ccc1Br 95939300 KFXBDZBFNANVTH-UHFFFAOYSA-N 307.144 1.732 30 40 DDEB COc1cc(-c2ccc(=O)n(CC#N)n2)cc(OC)c1OC 5409402 NBNJYSKFRVGEOI-UHFFFAOYSA-N 301.302 1.460 30 40 DDEB C[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@]1(O)NC2=O 100096203 ZGJJMIGIWNLDBB-MOWSHJCCSA-N 306.325 1.172 30 40 DDEB COc1ccc(-c2c(C#N)c(N)n(N)c(=O)c2C#N)cc1Cl 1387122 VWCMKLRIKSUFLH-UHFFFAOYSA-N 315.720 1.217 30 40 DDEB N#CC1(C(=O)N2CCN(Cc3cscn3)CC2)CCCC1 56249818 SESLCPPORNIBOS-UHFFFAOYSA-N 304.419 1.871 30 40 DDEB N#CCCN(CCC#N)C(=O)C1CCN(c2ncccn2)CC1 58283091 BFDQFJSBPVREDL-UHFFFAOYSA-N 312.377 1.349 30 40 DDEB C=CCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)CC 36147637 VWTZCNYBNLHBOW-CQSZACIVSA-N 308.403 1.065 30 40 DDEB Cc1nn(CC(=O)NC2CCCCCC2)c(=O)c(C#N)c1C 27944521 SIELKEPIDZRYML-UHFFFAOYSA-N 302.378 1.571 30 40 DDEB C#CCNC(=O)COC(=O)CCC(=O)c1cc(C)sc1C 7773092 WDYDDKQKFHOGMR-UHFFFAOYSA-N 307.371 1.620 30 40 DDEB C[C@H]1CN(Cc2ccccc2C#N)CCN1Cc1nccn1C 69598879 SMIHVYWQLSDUNU-HNNXBMFYSA-N 309.417 1.998 30 40 DDEB N#CCC[C@H](C#N)CN1CCN(C[C@H](O)c2ccccc2)CC1 69665791 XHYBXGKBWFXVGB-AEFFLSMTSA-N 312.417 1.781 30 40 DDEB Cc1cnn(C[C@H]2CCCN2CC(=O)N[C@@](C)(C#N)C2CC2)c1 71875799 OXTGBXYEUOLZIN-WBVHZDCISA-N 315.421 1.464 30 40 DDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(O)c(O)c1 408919365 WYPWCKVIAKBKPA-GMKMDLSASA-N 324.336 1.485 30 40 DDEB N#Cc1cccnc1NCCOC(=O)c1ccc2c(c1)OCO2 78554269 BZNMIBMXMXCMJU-UHFFFAOYSA-N 311.297 1.951 30 40 DDEB CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccccc2C#N)C1 90568155 UCQGEQVQEKKJRE-UHFFFAOYSA-N 322.386 1.951 30 40 DDEB CC/N=C(/NCc1cccc(NC(C)=O)c1)N[C@@H](C)COC 73579726 LWWUBTZCZQLPCW-LBPRGKRZSA-N 306.410 1.735 30 40 DDEB Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(O)c(O)c2)n1 2742509 QJJSORVGRQRNDN-LZYBPNLTSA-N 312.333 1.682 30 40 DDEB C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCC(C(N)=O)CC1 20260984 BYJGXBNJKFHXGE-LLVKDONJSA-N 300.362 1.083 30 40 DDEB C=CCCC(=O)N1CCC2(CC1)CC(NS(C)(=O)=O)C2 108535951 RYDLMVOROYIOEN-UHFFFAOYSA-N 300.424 1.273 30 40 DDEB C#CCN(CCC(=O)N(CC#N)CC#N)[C@H]1CCc2ccccc21 58330242 KDJQFFZKUGJZTP-SFHVURJKSA-N 320.396 1.875 30 40 DDEB Cc1nn(C)c(C)c1/C=C/C(=O)[C@H](C#N)C(=O)NC1CCCC1 102763969 DMSXDRVDMZDDAH-HVHJFMEUSA-N 314.389 1.818 30 40 DDEB C=CCNC(=O)CSc1nnc(-c2ccc(C)cc2)n1N 3343360 VICQIJYSPXKUFI-UHFFFAOYSA-N 303.391 1.362 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1C[C@H](C)OC[C@@H]1C 45449805 ZZSDSLMMWPTEHE-STQMWFEESA-N 318.421 1.982 30 40 DDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(C(=O)OC)cc1 2516835 ZLNXHCAHLBRDBT-UHFFFAOYSA-N 314.363 1.466 30 40 DDEB in-vitro C=CCNC(=O)Nc1cc(C(=O)N2CCOCC2)ccc1OC 63396663 AHUFVPXOQRUNBZ-UHFFFAOYSA-N 319.361 1.475 30 40 DDEB COCCN1C[C@H](C(=O)[C@H](C#N)c2nc(C)cs2)CC1=O 71803523 FWCNDPJQMFDVML-MNOVXSKESA-N 307.375 1.123 30 40 DDEB C=C[C@@H](C)NC(=O)c1ccncc1I 95977499 SJLSAQUNZRPVTI-SSDOTTSWSA-N 302.115 1.991 30 40 DDEB C#CCN1CCN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1 89725134 YCWHOXWAAXLOKB-UHFFFAOYSA-N 320.458 1.924 30 40 DDEB C[C@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O 1559603 ZCJHPTKRISJQTN-HTQZYQBOSA-N 302.282 1.720 30 40 DDEB biogenic CC(C)Cn1ccnc1CNS(=O)(=O)c1cccc(C#N)c1 96492588 LWZGAEXUGPZSCF-UHFFFAOYSA-N 318.402 1.889 30 40 DDEB N#Cc1cnc(N2CCC[C@H]2CN2CCOCC2)c(Cl)c1 160411421 KOJNHIUIFBRZRH-ZDUSSCGKSA-N 306.797 1.908 30 40 DDEB CCN=c1nc(N2CCN(c3ncccc3C#N)CC2)cc(C)[nH]1 1888850386 HTWSQNXDTGMDNW-UHFFFAOYSA-N 323.404 1.232 30 40 DDEB Cc1cc(C)n(CC(=O)NCCc2ccccc2)c(=O)c1C#N 7615979 YSJRJJBFWJJFID-UHFFFAOYSA-N 309.369 1.696 30 40 DDEB CC(C)NC(=O)[C@H](C#N)C(=O)c1cnn(-c2ccc(F)cc2)n1 101215787 FCNYXAAMACBYDU-GFCCVEGCSA-N 315.308 1.253 30 40 DDEB C=CCNC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1 6321412 KGJHDBPSBCWEQF-UHFFFAOYSA-N 324.446 1.998 30 40 DDEB COc1nc(N/C(=N\C(C)=O)NC(C)=O)nc2ccc(C)cc12 12658207 WDDQZHWTHLKTDW-UHFFFAOYSA-N 315.333 1.397 30 40 DDEB biogenic N#Cc1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1 2657991 MESYIMHXDAAQMQ-UHFFFAOYSA-N 305.297 1.302 30 40 DDEB CC(C)N1C(=O)CN(CN(C)Cc2cccc(C#N)c2)C1=O 65553577 CNUVKJQBSPERKJ-UHFFFAOYSA-N 300.362 1.620 30 40 DDEB CCOC(=O)CCC(C#N)(CCC(=O)OCC)C(=O)OCC 4759306 KWGZTKPIPLQODU-UHFFFAOYSA-N 313.350 1.746 30 40 DDEB C[C@H](CN1CCN(C)CC1)NC(=O)Nc1ccc(C#N)cc1 69658092 WFJKUEFGYXTAJQ-CYBMUJFWSA-N 301.394 1.316 30 40 DDEB Cc1nc(C)n(C[C@H]2CN(Cc3cccc(C#N)c3)CCO2)n1 72253436 UJYPXRJHFMNTLW-QGZVFWFLSA-N 311.389 1.668 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)CNc1cc(Cl)ccc1C(N)=O 88524007 WDYJPNZERMIONG-SNVBAGLBSA-N 322.796 1.859 30 40 DDEB C[C@@H]1C[C@H]2OC(=O)[C@]3(C)[C@H]2[C@H](O[C@@]3(C)O)[C@@]2(C)C(=O)C=C[C@H]12 5735877 CNIULSUYTFOEHN-DRNZQMMOSA-N 306.358 1.443 30 40 DDEB O=C(/C=C/c1ccccc1)CCC1C(=O)NC(=S)NC1=O 16958185 RSNCIBMHZXGTTK-VOTSOKGWSA-N 302.355 1.196 30 40 DDEB N#Cc1ccc(N2CCCN(c3cccc(C#N)n3)CC2)nn1 2087043855 FQKWXODNUVRRIB-UHFFFAOYSA-N 305.345 1.332 30 40 DDEB C#CCNC(=O)[C@H]1CSCN1C(=O)/C=C/c1ccccc1 97124360 MTYBQNIHAQHNKG-MYSGNRETSA-N 300.383 1.351 30 40 DDEB COc1ccc(CC(=O)[C@@H](C#N)C(=O)Nc2ccccn2)cc1 104055912 JQKICJFNHUNICA-CQSZACIVSA-N 309.325 1.980 30 40 DDEB CCOC(=O)[C@@H]1CSCCN1C(=O)c1cccc(C#N)c1 12800117 KUZVGECBBGRWOZ-ZDUSSCGKSA-N 304.371 1.679 30 40 DDEB CCOC(=O)[C@H]1CSCCN1C(=O)c1cccc(C#N)c1 12800125 KUZVGECBBGRWOZ-CYBMUJFWSA-N 304.371 1.679 30 40 DDEB CN(C)c1ccc(C(=O)OCCn2ncc(C#N)c2N)c(F)c1 95434695 YALNDBRJYFSYLN-UHFFFAOYSA-N 317.324 1.399 30 40 DDEB CCOC(=O)c1[nH]c(C)c(C(=O)Cn2cnc(C#N)n2)c1C 14144622 XNNZILBDTBFQNR-UHFFFAOYSA-N 301.306 1.154 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C(/C)NCCc2ccccc2)C1=O 5561738 QEPUMXMTRFNMFC-WYMLVPIESA-N 313.357 1.357 30 40 DDEB CN(C)CCN(C[C@@H]1CCCO1)C(=O)c1cccc(C#N)c1 69382085 PYDGBHJRFLWWLA-INIZCTEOSA-N 301.390 1.741 30 40 DDEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCN(CC2CC2)CC1 71825497 NEPNJGCMUGYPPG-CQSZACIVSA-N 313.401 1.880 30 40 DDEB CC[C@H]1CN(c2nnc(C)c(C)c2C#N)CCN1CCOC 69741085 DEVLEKCNDPKTRS-AWEZNQCLSA-N 303.410 1.512 30 40 DDEB CC(C)[C@H](C/N=C(\N)N1CCCCCC1)N1CCN(C)CC1 95966462 VUNPWWXRWJPXND-INIZCTEOSA-N 309.502 1.449 30 40 DDEB C=CCOC[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccccn1 96082452 BPIAYRWXKCOXSF-KBMXLJTQSA-N 302.374 1.904 30 40 DDEB C=CCN1CC2(CCN(Cc3nccs3)CC2)OCC1=O 96201365 RUZQVSVBISCKMW-UHFFFAOYSA-N 307.419 1.523 30 40 DDEB N#Cc1ccc(NC(=O)NC[C@H](CO)Cc2ccccn2)cc1 96455478 PZDMBFMSNVEUNQ-CQSZACIVSA-N 310.357 1.926 30 40 DDEB C[C@H](/N=C(/NCc1ccccc1CO)NC1CC1)[C@@H]1CCCO1 75583233 CKRXOOVURFOKPI-GUYCJALGSA-N 317.433 1.944 30 40 DDEB C=CC/N=C(/NCC)NCc1cc(OC)c(OC)c(OC)c1 75583356 DAOBSOXNRPUQPG-UHFFFAOYSA-N 307.394 1.954 30 40 DDEB CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1sccc1C#N 13792847 XPHYWHALXIEHLI-SNVBAGLBSA-N 313.404 1.372 30 40 DDEB C[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C[C@H]1O 108494227 APYKRQINBKVIAB-BXKDBHETSA-N 314.794 1.603 30 40 DDEB C=CCOCc1noc2c1CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2 1565544670 QCZGGIYMTHQYPB-JYAVWHMHSA-N 304.346 1.154 30 40 DDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(F)c1)OC 813456 UGGVCNPUTIFFKI-CQSZACIVSA-N 323.320 1.729 30 40 DDEB CC(C)c1nc(S(=O)(=O)NCc2cccc(C#N)c2)c[nH]1 78985426 DCDGOTSPPWUZGW-UHFFFAOYSA-N 304.375 1.883 30 40 DDEB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N(CC#N)C1CC1)C(=O)C2 104096695 ZXSCMKYGWAEGTR-XHDPSFHLSA-N 310.419 1.700 30 40 DDEB O=C1Nc2cc(N3CCCC3)ccc2/C1=N/N1CCOCC1 43913193 FKDTVMCRAIVSBU-UHFFFAOYSA-N 300.362 1.275 30 40 DDEB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(CC#N)C2)cc1 58390978 GMFDQIRFKNGHQG-CQSZACIVSA-N 307.419 1.509 30 40 DDEB CCOC(=O)[C@@H]1CCCN([C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)C1 58889324 WRCARBYSLSPLSS-JJRVBVJISA-N 323.437 1.704 30 40 DDEB COc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1OC 4270872 LXDNBRNGJNBVTQ-UHFFFAOYSA-N 301.302 1.576 30 40 DDEB CCOC(=O)C1=C(COc2ccccc2C#N)NC(=O)N[C@H]1C 4959165 XXQUJAZEIRTOAZ-JTQLQIEISA-N 315.329 1.456 30 40 DDEB C[C@H]1CN(C(=O)CCNCc2cccc(C#N)c2)C[C@@H](C)O1 71837100 WJUYKWNTYXWHOF-OKILXGFUSA-N 301.390 1.674 30 40 DDEB Cc1c(N2CCCN(C(N)=O)CC2)cc(C#N)cc1[N+](=O)[O-] 75612731 MGZYDIRASJMQAS-UHFFFAOYSA-N 303.322 1.366 30 40 DDEB Cc1csc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)n1 409412693 YIUMGKHMVFOAMA-UHFFFAOYSA-N 302.359 1.740 30 40 DDEB C=CCNC(=S)NC[C@@H](O)COc1ccc(Cl)cc1 36640191 POVBAEHWEWFZGN-LLVKDONJSA-N 300.811 1.730 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1n[nH]c(=O)n1C1CC1 8504100 LBKROSVGTISSBS-LKFCYVNXSA-N 323.422 1.441 30 40 DDEB C=CCOC[C@H]1CN(Cc2cnn(C)c2)Cc2nnn(CC)c21 96045540 SBTQHSGMMDNDQC-CQSZACIVSA-N 316.409 1.334 30 40 DDEB CN(C)CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1 96183805 YNFATLFBKBESNQ-DLBZAZTESA-N 312.417 1.295 30 40 DDEB O=C(/C=C\c1ccccc1)CCC1C(=O)NC(=S)NC1=O 5837072 RSNCIBMHZXGTTK-SREVYHEPSA-N 302.355 1.196 30 40 DDEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/[C@@H]1CCS(=O)(=O)C1 5983742 TXETXFGFFUSCGA-BGYOFBTKSA-N 319.386 1.283 30 40 DDEB C=CCOc1ccc(NC(=O)C(=O)NCc2ccccn2)cc1 13999551 CUWFFDMSARCIMN-UHFFFAOYSA-N 311.341 1.901 30 40 DDEB Cc1ccc(C(=O)OCC(=O)NC2(C#N)CCCC2)cc1O 10980874 QOFAHBVVBXKSJL-UHFFFAOYSA-N 302.330 1.810 30 40 DDEB N#Cc1ccccc1OS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 60949091 HHYRRQFUSAWLAC-UHFFFAOYSA-N 315.310 1.496 30 40 DDEB CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\C)N(C)C2=O)cc1 1314560 AXDOGRGAWDHGIT-SUQMRRJOSA-N 321.402 1.974 30 40 DDEB C=C1[C@H](C(=O)Nc2nccs2)[C@H]1C(=O)Nc1nccs1 3177577 JFUCXESYPMLJPO-YUMQZZPRSA-N 306.372 1.979 30 40 DDEB CC(C)c1noc(CN2CCN(c3cc(C#N)ccn3)CC2)n1 29447919 SSXLJRQKSHNDRE-UHFFFAOYSA-N 312.377 1.782 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(C)cc1 218245897 UJZAIRTZVLTVSJ-YDHLFZDLSA-N 307.371 1.579 30 40 DDEB Cn1cnn(CC(O)=Nc2nc(CC(C)(C)C)cs2)c1=O 329468030 XAMLMXNUFATZEF-UHFFFAOYSA-N 309.395 1.915 30 40 DDEB CN(/C(N)=N/CCN1CCN(Cc2ccccc2)CC1)C1CC1 195559276 ZBVBXMILWKZIER-UHFFFAOYSA-N 315.465 1.213 30 40 DDEB C=CCO[C@H]1CN(S(=O)(=O)c2ccccc2)[C@@H]2COC[C@@H]21 96185012 LHTDQOUHXDFHSN-ZNMIVQPWSA-N 309.387 1.277 30 40 DDEB CC/N=C(/NCCC1CCN(C(C)=O)CC1)NC[C@@H]1CCCO1 97229928 YFSBILKWWKNJKS-INIZCTEOSA-N 324.469 1.369 30 40 DDEB CC1(C)Cc2c(C#N)c(S)nc(N3CCOCC3)c2CO1 16944990 LWAQFJWDUJLWET-UHFFFAOYSA-N 305.403 1.930 30 40 DDEB CC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1cccc(O)c1 100254929 GDMWFUMGGRDGLN-CHWSQXEVSA-N 316.317 1.899 30 40 DDEB Cn1cc(/C=C2/Cc3cc(Cl)ccc3C2=O)c(=O)n(C)c1=O 78931749 ADFMKESQNBKHPT-POHAHGRESA-N 316.744 1.560 30 40 DDEB COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1 7882737 JFFXIQNWXSQQLG-LBPRGKRZSA-N 321.402 1.558 30 40 DDEB COc1cc(/C=N/N2CCOCC2)cc(Br)c1O 3249026 BRYNMESRMFVGDQ-RIYZIHGNSA-N 315.167 1.829 30 40 DDEB Cc1ccc(/N=C(O)/C(C#N)=N\Nc2[nH]cnc2C(N)=O)cc1 4635195 UYTOGBDPIQCQEV-JMIUGGIZSA-N 311.305 1.397 30 40 DDEB N#Cc1ccc(-c2cnc(CN3CCCS3(=O)=O)o2)cc1 96424897 FAZULBDYGBQHSU-UHFFFAOYSA-N 303.343 1.749 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)[C@H]3C[C@@H]3c3ccco3)CC2)nc1 71835035 SNKMDINTBZJVOY-GJZGRUSLSA-N 322.368 1.999 30 40 DDEB N#Cc1cc2c(nc1SCC(=O)NCC(=O)O)CCCCC2 8382663 JALRQYDBNMXVOA-UHFFFAOYSA-N 319.386 1.515 30 40 DDEB CCN(CC)Cc1ccccc1C/N=C(/N)N1CCOCC1 69893341 SNUMVMVHSNCJLU-UHFFFAOYSA-N 304.438 1.675 30 40 DDEB C[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1c(C#N)c(=O)n(C)c(=O)n1C 95402791 VIUAEFTXDLTWPU-MDZLAQPJSA-N 302.378 1.113 30 40 DDEB Cc1nnc(SCC#Cc2ccc(Cl)cc2)n1CC(N)=O 75094310 YAAHENKGONTQHL-UHFFFAOYSA-N 320.805 1.869 30 40 DDEB CO[C@]1(/C(O)=N/C2CCN(c3nccn3C)CC2)CCOC1 328780953 UQNCULKIJKBUOY-OAHLLOKOSA-N 308.382 1.151 30 40 DDEB C[C@H](NS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1)c1ccc(C#N)cc1 40520548 MWKHOFPIPHDWNC-UPJWGTAASA-N 323.418 1.563 30 40 DDEB C[C@H](CN1CCCC1=O)NC(=O)NCc1cc(C#N)ccc1F 96440512 GMQMCXJMVNEFFN-LLVKDONJSA-N 318.352 1.507 30 40 DDEB CO[C@H](C)/C(N)=N/O[C@H](C)C(=O)NCc1ccccc1Cl 75092370 CPZLPOHUVPEXDQ-NXEZZACHSA-N 313.785 1.668 30 40 DDEB Cc1cccc(S(=O)(=O)N(C)C2(C(N)=O)CCCC2)c1C#N 93020630 UYJFKIKJIHWRDZ-UHFFFAOYSA-N 321.402 1.285 30 40 DDEB NS(=O)(=O)c1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1 34100 WLNHIUVSNPOWBB-REZTVBANSA-N 317.330 1.068 30 40 DDEB CN(C)C[C@@H]1CN(/N=C\C=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 17313410 XXUAJSMVGSPMCV-CAZQDULMSA-N 308.294 1.569 30 40 DDEB CCOC[C@H]1CN(C(=O)C2(C#N)CCCC2)Cc2cn(C)nc21 1565548903 LXVFHHVLIKTODM-CQSZACIVSA-N 316.405 1.966 30 40 DDEB N#Cc1ccc(N2CCN(c3cc(C4CC4)ncn3)CC2)cn1 882318145 HPAPGSYPJJOBKF-UHFFFAOYSA-N 306.373 1.947 30 40 DDEB COc1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1 100421095 AZSRXCIPAHMXGJ-GFCCVEGCSA-N 314.341 1.777 30 40 DDEB C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(C)on2)cc1 52551623 UKDRLHXQEFCWTJ-UHFFFAOYSA-N 321.358 1.700 30 40 DDEB CN(CCC#N)C(=O)Cn1nnc(-c2cccc(Cl)c2)n1 23105580 CUVYRSZETLNYNJ-UHFFFAOYSA-N 304.741 1.366 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)c1cccc(-c2noc(C3CC3)n2)c1 102708183 FAKWKAHZBIVHHO-LBPRGKRZSA-N 310.313 1.682 30 40 DDEB Cc1cnn([C@H](C)[C@H](C)NCC(=O)N[C@](C)(C#N)C2CC2)c1 106845566 VGWXKJNADDVJMI-WOSRLPQWSA-N 303.410 1.539 30 40 DDEB COCCCN/C(=N/[C@H](C)[C@@H]1CCCO1)NCc1cccnc1 95350534 YZBXFEZFMJJCDO-ZBFHGGJFSA-N 320.437 1.721 30 40 DDEB CCOc1cccc(C(=O)OCCn2ncc(C#N)c2N)c1 95394370 RZNWQBMRECCWFT-UHFFFAOYSA-N 300.318 1.593 30 40 DDEB N#Cc1ncn(CC(=O)Nc2sc3c(c2C#N)CCCC3)n1 14143254 AAAOBIOXNKAYHJ-UHFFFAOYSA-N 312.358 1.600 30 40 DDEB N#Cc1ncn(CC(=O)NCCCSc2ccccc2)n1 14144147 HKTUDEYTNQQHOW-UHFFFAOYSA-N 301.375 1.448 30 40 DDEB N#Cc1ccc(C(=O)OCC(=O)NC(=O)c2cccs2)cc1 7122345 COFNTSRRADWLCQ-UHFFFAOYSA-N 314.322 1.733 30 40 DDEB N#Cc1ncn(CC(=O)Nc2cccc3nsnc23)c1C#N 97050361 YGXQVQCEDRBFSW-UHFFFAOYSA-N 309.314 1.270 30 40 DDEB C=CCOc1ccccc1C(=O)N1CCN(C[C@H](C)O)CC1 69656313 WITXHEOMOLADMT-AWEZNQCLSA-N 304.390 1.390 30 40 DDEB Cc1nnc(N2CCc3nn(C(C)C)c(=O)cc3C2)c(C#N)c1C 76063901 FVEAHGHJMOYUDF-UHFFFAOYSA-N 324.388 1.665 30 40 DDEB C=CCn1c2c(ccc1=O)CCN(C(=O)N1CCCC1)CC2 96196683 WUPDNELDDTVANQ-UHFFFAOYSA-N 301.390 1.651 30 40 DDEB N#Cc1ccc(N2C[C@H]3CN(Cc4cccnc4)C(=O)[C@H]3C2)nc1 96245068 PDTSWXHYYGAAGI-HOTGVXAUSA-N 319.368 1.443 30 40 DDEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)CCc3ccccc3)C[C@H]21 96246326 SBWWOGLELYXNQI-HZPDHXFCSA-N 314.385 1.243 30 40 DDEB COC(=O)[C@@]1(C)CCN(C(=O)NCC#Cc2ccccc2)C1 96471314 VYRGCEIIFHVQJQ-KRWDZBQOSA-N 300.358 1.633 30 40 DDEB N#Cc1ccncc1N1CCC[C@H](C(=O)N2CCSCC2)C1 1889096205 FMGLPOMRPMUVHE-AWEZNQCLSA-N 316.430 1.745 30 40 DDEB C[C@@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)C(=O)O 4723487 BMLDYPYMLXSPCK-CYBMUJFWSA-N 315.369 1.936 30 40 DDEB COc1cc(/C=N/Nc2nc(=O)c(C)n[nH]2)ccc1OC(C)C 8833826 OOJLAQMVVWEJPA-LZYBPNLTSA-N 317.349 1.715 30 40 DDEB N#Cc1ccccc1NC(=O)Cn1ncc2ccccc2c1=O 26396134 XREBFGJHMBXMCP-UHFFFAOYSA-N 304.309 1.907 30 40 DDEB Cc1cccc(N/C(N)=N/C[C@H]2CN3CCCC[C@H]3CO2)c1 108460663 WFDWGPBSHUBWIZ-HOTGVXAUSA-N 302.422 1.975 30 40 DDEB Cc1cccc(CN2CCN(CC(=O)NCCC#N)CC2)c1 44889310 WQMIFCXTUDWATQ-UHFFFAOYSA-N 300.406 1.143 30 40 DDEB N#Cc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 13148938 LFHWCIXQNIXMAW-ZIAGYGMSSA-N 311.341 1.672 30 40 DDEB N#Cc1csc(CN2CCCC[C@@H]2C(=O)N2CCOCC2)c1 93014897 XDSPKILBDFVRCT-OAHLLOKOSA-N 319.430 1.833 30 40 DDEB COc1ccc(N2C(=O)C([n+]3ccccc3)=C(N)C2(C)C)cc1 5827448 UOKNDFNTEFWYDM-UHFFFAOYSA-O 310.377 1.935 30 40 DDEB C[C@H]1CN(C(=O)CCNCc2ccc(C#N)cc2)C[C@H](C)O1 71837086 ZBCAXBIOEXAIDX-KBPBESRZSA-N 301.390 1.674 30 40 DDEB COCCN1CCC(CNc2nnc(C)c(C)c2C#N)CC1 89556314 MBLXFZLNUPQKHR-UHFFFAOYSA-N 303.410 1.735 30 40 DDEB CCOC(=O)/C(C(C)=O)=C(/OC(C)=O)c1ccncc1C(=O)O 31871737 HYIGPYWWKXQDPG-OUKQBFOZSA-N 321.285 1.206 30 40 DDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@H]1C=O 225642514 LISVXFLUUCMKNR-HBNTYKKESA-N 303.177 1.775 30 40 DDEB C=CCN1C[C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]2C1=O 96245003 OBMPUNKVWLRATJ-CABCVRRESA-N 320.414 1.093 30 40 DDEB C[C@@H]1C[C@@H]1N/C(=N/C[C@H]1CCCO1)NCc1nc(C2CC2)no1 252587012 VCTHBXWZHSNWEW-RTXFEEFZSA-N 319.409 1.570 30 40 DDEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CCc2ccccn2)C1=O 69419075 MGUHMTXJGAAVHI-SFHVURJKSA-N 320.352 1.963 30 40 DDEB C=CCNC(=O)CN1CCC(CN2C[C@H](C)O[C@H](C)C2)CC1 69452165 UZAALNBSCLJQHT-GASCZTMLSA-N 309.454 1.110 30 40 DDEB C=CCNC(=O)c1ccc(NC(=O)N2CCC[C@H](O)C2)cc1 48149192 RXYFXGPCXMMWGI-AWEZNQCLSA-N 303.362 1.591 30 40 DDEB N#Cc1ccnc(N2CCC[C@@H](C(=O)N3CCSCC3)C2)c1 1889096225 IPTDGJSOUSUGIT-CQSZACIVSA-N 316.430 1.745 30 40 DDEB N#Cc1ccccc1OCC(=O)N[C@@H]1CCCc2[nH]c(=O)ccc21 43055509 XRUCEXRDZJWIAP-OAHLLOKOSA-N 323.352 1.819 30 40 DDEB CN1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101318878 ITCAHTZWZGJDRC-HPQGGDDDSA-N 310.400 1.027 30 40 DDEB COc1ccccc1NC(=O)C[C@H]1S/C(=N\C2CC2)NC1=O 12995501 GOPFSDKRKIWKAE-GFCCVEGCSA-N 319.386 1.774 30 40 DDEB C=C(C)CN(CC)C(=O)CN1CCN(c2cnccn2)CC1 96714521 BJRWPOFVDSMMIK-UHFFFAOYSA-N 303.410 1.023 30 40 DDEB N#CCCN(CCC#N)C(=O)CN1CCC[C@@H](c2ccn[nH]2)C1 72273023 VJQJHDWSPVIGHN-CQSZACIVSA-N 314.393 1.245 30 40 DDEB C=CCNc1nnc(S(=O)(=O)Cc2csc(C)n2)s1 97164777 WFTKGRYSZUCWBU-UHFFFAOYSA-N 316.433 1.875 30 40 DDEB CCCCn1cnc2c1c(=O)n(CCC#N)c(=O)n2CC(C)C 36397692 SYVOLGQBFCVGMX-UHFFFAOYSA-N 317.393 1.729 30 40 DDEB N#Cc1ncn(Cc2ccc(S(=O)(=O)C(F)F)cc2)c1C#N 126206687 WZRXCRVNICRUTE-UHFFFAOYSA-N 322.296 1.671 30 40 DDEB Cn1cc(C#N)c(NC(=O)CCc2nc(C3CCCC3)no2)n1 133128159 KHWPAGWLVJTWRY-UHFFFAOYSA-N 314.349 1.904 30 40 DDEB C[C@@H]1CCCN(/C(N)=N/C[C@H]2CCCN(c3ncccn3)C2)C1 93887799 RAFDEZKGQYCKBW-HUUCEWRRSA-N 316.453 1.740 30 40 DDEB N#Cc1ccccc1OCCN(C1CC1)[C@H]1CCS(=O)(=O)C1 96405357 QXTLUXARSKOCOU-HNNXBMFYSA-N 320.414 1.589 30 40 DDEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1ccnnc1)C2 96039642 ADSGCXOHBUNGIC-RDJZCZTQSA-N 317.389 1.691 30 40 DDEB CN(C)C(=O)N1CC[C@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 96238853 AGGMCFKVVFLJQC-KRWDZBQOSA-N 312.373 1.669 30 40 DDEB C/C(=N/NC(=S)N1C[C@H](C)O[C@@H](C)C1)c1cccc[n+]1[O-] 5496054 IIIMNUKINVPAJI-GTNCLJFYSA-N 308.407 1.028 30 40 DDEB COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1OC 193703 RYPGUWCVCAEELX-UHFFFAOYSA-N 315.354 1.905 30 40 DDEB C=CCOc1ccc(C(=O)N[C@H]2CC[S@](=O)C2)cc1OC 78963721 YTOLGNRLOWMFLJ-LAJNKCICSA-N 309.387 1.511 30 40 DDEB CN1CCN(C(=O)CSc2nc3c(cc2C#N)CCC3)CC1 20528748 ZVHKGGWPLUISQN-UHFFFAOYSA-N 316.430 1.308 30 40 DDEB CC(C)Nc1oc(-c2ccc(S(=O)(=O)N(C)C)o2)nc1C#N 71284792 JWPYKUPUHWRMGI-UHFFFAOYSA-N 324.362 1.877 30 40 DDEB N#Cc1ncn(Cc2nc(N)c3c4c(sc3n2)CCCC4)n1 14144397 TULJEDPPWMVYRJ-UHFFFAOYSA-N 311.374 1.664 30 40 DDEB CCO[C@@H]1C[C@H]1/C(O)=N/S(=O)(=O)Cc1ccccc1C#N 69550152 DWSKIWNZVITAFA-CHWSQXEVSA-N 308.359 1.770 30 40 DDEB CCOC(=O)[C@@H](C#N)[C@@](C#N)(C(=O)OCC)[C@@H]1CCCCC1=O 4481729 KQCUCXKRRZHPAB-HSMVNMDESA-N 320.345 1.522 30 40 DDEB C=CC[C@H](C)NC(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1 87107033 FBQXNKDZXWZRHQ-LSDHHAIUSA-N 322.453 1.289 30 40 DDEB C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)c1cnccn1)C2 96230002 FYVQXDHMFHJRMK-KRWDZBQOSA-N 314.389 1.650 30 40 DDEB C=CCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(C)nc3)CCN2C1 96183251 UYMOSHFWIRMOJC-JKSUJKDBSA-N 301.390 1.491 30 40 DDEB Cc1nsc(NC(=O)N2CCOCC(F)(F)C2)c1C#N 333832254 LNBKAEYFUJWQIC-UHFFFAOYSA-N 302.306 1.823 30 40 DDEB CCN1CCN(c2nn(-c3ccccc3Cl)nc2C#N)CC1 256048886 WWEXQBRFLZUHMU-UHFFFAOYSA-N 316.796 1.934 30 40 DDEB CCOC(=O)/C(=N/Nc1cccc(Br)c1)C(=O)C#N 1554503321 BQNBLVZJDGQFDK-LFIBNONCSA-N 324.134 1.873 30 40 DDEB CN1Cc2nccn2C[C@@]12CCN(C(=O)C1(C#N)CCCC1)C2 2055772991 GZOJQXXXDZUWQJ-QGZVFWFLSA-N 313.405 1.384 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3Cl)[C@@]12C#N 101342185 QMTMZPSANILMRC-FPMFFAJLSA-N 316.748 1.775 30 40 DDEB COC(=O)CCCN1CCN(c2c(F)cc(C#N)cc2F)CC1 79021936 RQDVSKGVGQJFGS-UHFFFAOYSA-N 323.343 1.912 30 40 DDEB COC(=O)CC(C#N)(CC(=O)OC)c1nc2ccccc2n1C 12560510 OSNSUSBBKOJJAG-UHFFFAOYSA-N 315.329 1.461 30 40 DDEB C=C(Br)CN1CCN(C(=O)CN(CC)CC)CC1 65592034 NUIVYRHFLBJDGC-UHFFFAOYSA-N 318.259 1.381 30 40 DDEB COC(=O)C(OC)(OC)[C@@H](c1ccccc1)[C@H](C#N)C(=O)O 4568215 HXXWQAUMSYFMIN-RYUDHWBXSA-N 307.302 1.157 30 40 DDEB C[C@@H]1CN(C(=O)CCNCc2ccc(C#N)cc2)C[C@@H](C)O1 71837091 ZBCAXBIOEXAIDX-ZIAGYGMSSA-N 301.390 1.674 30 40 DDEB C[C@H](C#N)CN(C)[C@@H](C)C(=O)N1CCN(c2ccccc2)CC1 71824943 FHQYUDWGYMEQOF-CVEARBPZSA-N 314.433 1.815 30 40 DDEB COc1ccc(CNc2ncnc3c2cnn3CCC#N)cn1 97200340 NFJZKFCGVBEUMY-UHFFFAOYSA-N 309.333 1.756 30 40 DDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1c[nH]c(=O)c(Cl)c1 95429434 BOIYFFUZFZIRGX-LLVKDONJSA-N 310.781 1.919 30 40 DDEB C=CCN1/C(=N\C(=O)CCCC)S[C@H]2CS(=O)(=O)C[C@H]21 32504410 SMARLZILLCTOFS-CLJHHIHDSA-N 316.448 1.460 30 40 DDEB CCC(=O)O[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O 13215444 NPSQJYCWTMTMAH-SECBINFHSA-N 315.329 1.250 30 40 DDEB N#Cc1nc(N2CCC[C@@H]2CN2CCOCC2)ccc1Cl 160399479 UYGVDRSWISTUQB-GFCCVEGCSA-N 306.797 1.908 30 40 DDEB N#CC1CCN(C(=O)c2cccnc2O[C@H]2CCOC2)CC1 253400814 LXSVPXLTMLZBSM-ZDUSSCGKSA-N 301.346 1.625 30 40 DDEB C=CCN1CCO[C@H]2CN(C(=O)c3csc(C)n3)CC[C@@H]2C1 1565554488 SPOVKSLXFGOBQH-HIFRSBDPSA-N 321.446 1.800 30 40 DDEB C=CCNC(=O)N[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1 4479767 MXZONLIGBMTJOB-NSHDSACASA-N 319.361 1.294 30 40 DDEB Cn1ccc2c(/C(O)=N/S(=O)(=O)N3CCCC3)cccc21 77941704 STQLNRFSVRFGGL-UHFFFAOYSA-N 307.375 1.824 30 40 DDEB O=C(NCC#Cc1ccccc1)c1cccc(N2CCNC2=O)c1 45061708 PCIWNRQUMBVZHI-UHFFFAOYSA-N 319.364 1.998 30 40 DDEB Cc1nnc(S(=O)(=O)CCCC#N)n1Cc1ccccc1 97164095 DFDJYWLBBYLSJU-UHFFFAOYSA-N 304.375 1.712 30 40 DDEB C=CCn1cc(C2=NC3=NC(=O)NC(=O)[C@H]3N2)c2ccccc21 6511003 LOIZZUQVKTVWSR-LBPRGKRZSA-N 307.313 1.194 30 40 DDEB CCCN1CCC(N/C(=N/CC)NCCc2nc(C)no2)CC1 95350565 DQTUCDVFJHPFGO-UHFFFAOYSA-N 322.457 1.350 30 40 DDEB C=CCCOCC(=O)N1CCCN(Cc2nccn2C)CC1 69878291 AYXXAZFPAUGKDG-UHFFFAOYSA-N 306.410 1.047 30 40 DDEB CCc1ncsc1NC(=O)C(=O)NCc1cccc(C#N)c1 95972437 KCDAFXLYMUHSDQ-UHFFFAOYSA-N 314.370 1.832 30 40 DDEB C#CCN1CCN([C@H](C)C(=O)Nc2cc(F)ccc2C)CC1 89946534 CTPICKNYPAUGPV-CQSZACIVSA-N 303.381 1.712 30 40 DDEB N#Cc1cccc(OCCN2CC[C@@H](CN3CCOCC3)C2)c1 76040631 TYGGAQPNESTBRX-QGZVFWFLSA-N 315.417 1.591 30 40 DDEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)NC(=O)[C@H]12 408973468 BAUBMWOSZAZKIG-BQTPPKLHSA-N 317.344 1.693 30 40 DDEB C=CCOC[C@@H]1CN(Cc2csc(C)n2)Cc2nnn(C)c21 96198541 MALQBEIDPDSVCH-LBPRGKRZSA-N 319.434 1.882 30 40 DDEB CC(C)(C)c1nnc(N/N=C/c2ccc3c(c2)OCO3)[nH]c1=O 16776907 DGVITJUTRGZSNS-FRKPEAEDSA-N 315.333 1.637 30 40 DDEB C=C(C)C(=O)N1C[C@H]2CCN(Cc3ccnn3C)CC[C@H]2C1 2056223301 FFERCPXCRJZCFD-GASCZTMLSA-N 302.422 1.667 30 40 DDEB COc1nc(C)c(NS(=O)(=O)c2ccc(C#N)cc2)c(C)n1 585435956 HQNYHRVCTOETBG-UHFFFAOYSA-N 318.358 1.775 30 40 DDEB CCCCNC(=O)[C@H](C#N)C(=O)CN1CCCCCCC1=O 102765850 UXRZQNQCVDKGME-CYBMUJFWSA-N 307.394 1.404 30 40 DDEB COc1ccc(/C=N/Nc2cn[nH]c(=O)n2)cc1Br 4370196 UGAMUGGKNBQFNM-WLRTZDKTSA-N 324.138 1.382 30 40 DDEB C[C@@H](O)CN1CCN(CCOc2ccccc2C#N)C[C@H]1C 71864587 NQLMLVXRYWVBOH-HUUCEWRRSA-N 303.406 1.324 30 40 DDEB N#Cc1cccc(NC(=O)Cn2c(=O)cnc3ccccc32)c1 7718683 NCMRBPGPHBWZJE-UHFFFAOYSA-N 304.309 1.907 30 40 DDEB CC/N=C(/NCCC(=O)N(C)C)NCc1sc(C)nc1C 95965075 YFVWMTWLLSBRSL-UHFFFAOYSA-N 311.455 1.293 30 40 DDEB CC/N=C(/NCCc1cnn(C)c1C)NCc1cc(C)on1 95975856 RZFLFSSYMLWQJJ-UHFFFAOYSA-N 304.398 1.323 30 40 DDEB Cc1nccn1CCCC(=O)Nc1nc2n(c1C#N)CCS2 76020749 ZLBDUVZMUKSULB-UHFFFAOYSA-N 316.390 1.784 30 40 DDEB C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@]1(C)O[C@@]13CC=C(C)[C@H]23 34302797 CWDIWDKHXGYAMS-URCHBCGGSA-N 304.342 1.914 30 40 DDEB biogenic,in-vitro C=CCOc1ccc(NC(=O)[C@]23C[C@H]2CN(C)S3(=O)=O)cc1 260836465 PWYFQYDDACDWKJ-NHYWBVRUSA-N 322.386 1.224 30 40 DDEB CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 6314777 WJWJMQDUOPJPGR-UHFFFAOYSA-N 322.386 1.522 30 40 DDEB N#Cc1ccccc1CS(=O)(=O)/N=C(\O)C1CCOCC1 77944176 ODVYTFNZAUDBJH-UHFFFAOYSA-N 308.359 1.771 30 40 DDEB N#Cc1ccc(OCC(=O)N[C@H]2CCCc3[nH]c(=O)ccc32)cc1 43055540 AFEUHRJHDJLJAG-INIZCTEOSA-N 323.352 1.819 30 40 DDEB C=CCNC(=O)CCCN(c1ccccc1C)S(C)(=O)=O 113967070 TUVYMBZFKVRUNC-UHFFFAOYSA-N 310.419 1.843 30 40 DDEB C=CCNC(=O)[C@@H](C)N1CCCN(C(=O)CC2CCCC2)CC1 69616110 NZLDFGRMHRTDDL-OAHLLOKOSA-N 321.465 1.792 30 40 DDEB C[C@@H]1CN(C(=O)C(=O)Nc2ccc(F)c(C#N)c2)CC(C)(C)O1 69874450 SNRXHVOMZQINTP-SNVBAGLBSA-N 319.336 1.662 30 40 DDEB Cc1noc([C@@H](C)N2CCN(C[C@H](C#N)CCC#N)CC2)n1 69871979 GZDZACWPGZYSKW-OCCSQVGLSA-N 302.382 1.500 30 40 DDEB N#Cc1ccc(C(=O)N[C@@H]2CCCN(c3cccnc3)C2=O)cc1 97086388 GUIJBGSELRIADQ-MRXNPFEDSA-N 320.352 1.879 30 40 DDEB C=CC[C@H](C)[C@@H](C)N1CCN(CC(=O)N2CCOCC2)CC1 97084253 JJGGTQDZNRWCHA-JKSUJKDBSA-N 309.454 1.064 30 40 DDEB Cc1ccc(C)c(S(=O)(=O)/N=C(\O)CCc2ncn[nH]2)c1 75110841 YIUQEVUDYUYFSM-UHFFFAOYSA-N 308.363 1.700 30 40 DDEB N#CCc1cccc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)c1 75606319 WHCSRHZZPCSSIM-SJORKVTESA-N 313.401 1.424 30 40 DDEB CCn1nccc1[C@@H]1[C@H](C#N)[C@H](N)O[C@@H]2CC(C)(C)CC(=O)[C@@H]21 408717924 ORUPQIJSFDJERM-XEQQAGFISA-N 316.405 1.815 30 40 DDEB CCNC(=S)N/N=C/c1cn(CC(=O)OC)c2ccccc12 33750968 AUFOWPDXHDKONP-CAOOACKPSA-N 318.402 1.632 30 40 DDEB COC(=O)Cn1ncc(N=C(O)c2ccc3nc[nH]c3c2)c1C 330032692 QYAFTOAGVKYOCK-UHFFFAOYSA-N 313.317 1.877 30 40 DDEB CCOC(=O)COc1ccc(/C=N/n2cnnc2)cc1OC 310219 KORVKMUVOIVFIA-REZTVBANSA-N 304.306 1.111 30 40 DDEB COC(=O)/C=C/C(=N\Nc1ccccc1[N+](=O)[O-])C(=O)OC 16189566 OWLIXUDSWPKSPJ-ARADJAMMSA-N 307.262 1.265 30 40 DDEB CCOc1ncc(C(=O)N[C@@H](C#N)[C@@H]2CCOC2)cc1Cl 95395670 SAMNFCUFHRJLIP-SKDRFNHKSA-N 309.753 1.792 30 40 DDEB C=CCn1c(SCCCCC)nc2c1c(=O)n(C)c(=O)n2C 2072308 USVXNYOHOSJOOJ-UHFFFAOYSA-N 322.434 1.902 30 40 DDEB CC(C)CN(CC(N)=O)c1nc(C(F)(F)F)ccc1C#N 84510980 DAYYWBGGAHOOAJ-UHFFFAOYSA-N 300.284 1.920 30 40 DDEB C[C@H]1C[C@H]1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 6602503 CHQNGKMQQLDZFJ-GZMMTYOYSA-N 303.274 1.604 30 40 DDEB N#Cc1c(NC(=O)C(=O)NCc2ccco2)sc2c1CCC2 6755723 HGXCCTIQQFECIU-UHFFFAOYSA-N 315.354 1.956 30 40 DDEB CN(Cc1cccc(C#N)c1)c1ncnc2c1cnn2CCO 97199921 PSZVQSOTNJLRGI-UHFFFAOYSA-N 308.345 1.327 30 40 DDEB Cc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cccnc3)C2=O)c1 408526442 AXMKJMVTQALTPW-AWEZNQCLSA-N 322.324 1.992 30 40 DDEB N#Cc1c(Cl)cccc1NC(=O)c1nccnc1C(=O)O 31812749 ULXFLCUIIBMVRH-UHFFFAOYSA-N 302.677 1.952 30 40 DDEB COc1ccc(O[C@@H]2CCN(C(=O)c3cccc(C#N)c3)C2)nn1 225436844 HDYJMJQRDJLQQT-CQSZACIVSA-N 324.340 1.650 30 40 DDEB N#C[C@]1(N)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccccc1 252513935 AXVTUVRXQHYXTB-OAGGEKHMSA-N 316.357 1.986 30 40 DDEB N#Cc1ccc(OCC(=O)N[C@@]2(C(=O)O)CCSC2)cc1 43509364 HWWWUPQLQHWAOH-AWEZNQCLSA-N 306.343 1.014 30 40 DDEB CCOCCCN/C(=N/CCOC)NCc1scnc1C 75583101 OUMORFJFKUVERK-UHFFFAOYSA-N 314.455 1.560 30 40 DDEB C=CCN/C(C)=C\C(=O)ONC(=O)c1ccc([N+](=O)[O-])cc1 5620546 DCVUBGIBKUPNRB-KTKRTIGZSA-N 305.290 1.462 30 40 DDEB CCCCOc1ccc(N2C(=O)C[C@@H](NCC#N)C2=O)cc1 100095100 SWKPSDRALAPOQK-CQSZACIVSA-N 301.346 1.611 30 40 DDEB CCN(Cc1ccc(C#N)cc1F)C(=O)[C@@H]1CCS(=O)(=O)C1 40535144 YJSZXLBPBPZMON-CYBMUJFWSA-N 324.377 1.481 30 40 DDEB C/N=C1\S[C@H](CC(=O)Nc2cccc(C(=O)O)c2)C(=O)N1C 12379019 BLYIEBDUBABEFW-ZEIZSXSISA-N 321.358 1.273 30 40 DDEB CCOc1ncc(C(=O)N[C@H](C#N)[C@H]2CCOC2)cc1Cl 95395673 SAMNFCUFHRJLIP-JOYOIKCWSA-N 309.753 1.792 30 40 DDEB CN(C)/C=N/N1CC(=O)C(c2nc3ccccc3s2)=C1N 6419419 NSZPRNSBFDKOCQ-LZYBPNLTSA-N 301.375 1.313 30 40 DDEB N#Cc1ccc(NC(=O)CCS(=O)(=O)C2CCCC2)nc1 71804207 LLJQOXSHOYJGGX-UHFFFAOYSA-N 307.375 1.639 30 40 DDEB CCc1nnc(CN2CCCN(c3ncccc3C#N)CC2)o1 71824876 YTTNDNLNOVXFSS-UHFFFAOYSA-N 312.377 1.611 30 40 DDEB C/N=C(/NCC[C@H]1CCCO1)NC[C@H]1COc2ccccc2O1 73713526 WHMKVJIDAHIKSV-KGLIPLIRSA-N 319.405 1.561 30 40 DDEB CC(C)(C)n1cc(C#N)cc1NC(=O)NCC1(O)CCOCC1 69700628 UQAQPKSLNAWTNQ-UHFFFAOYSA-N 320.393 1.778 30 40 DDEB C=CCC[C@H](O)CN1CCN(C2(C(N)=O)CCCCC2)CC1 96473620 VMVJKXDUSBHICZ-HNNXBMFYSA-N 309.454 1.119 30 40 DDEB C=CCOC[C@@H]1CN(C(=O)c2cc(C)on2)Cc2ccnn2C1 96189032 SZCTVEYPLPDEPN-CYBMUJFWSA-N 316.361 1.654 30 40 DDEB N#Cc1cc(NC(=O)[C@H]2CCC(=O)N2)ccc1OC(F)(F)F 282258359 TTYNLNRIMYVKSL-SECBINFHSA-N 313.235 1.674 30 40 DDEB C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@H]2[C@H](O[C@@]3(C)O)[C@@]2(C)C(=O)C=C[C@H]12 744 CNIULSUYTFOEHN-VNWQAGFMSA-N 306.358 1.443 30 40 DDEB CCN(CC)C[C@@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1 4722209 HJORXTHPGVRDBO-DKTFCQPKSA-N 310.310 1.684 30 40 DDEB C=CCNC(=O)N1CCC[C@@H](C(=O)Nc2ncccc2C)C1 56359427 BGKXQRBNMXNVRE-CYBMUJFWSA-N 302.378 1.936 30 40 DDEB O=C(O)c1ccccc1/C=N/N1C(=O)NC2(CCCCC2)C1=O 3527512 UWLXYCJAUOZVOD-LICLKQGHSA-N 315.329 1.973 30 40 DDEB CCN(CC)CC(=O)N1CCCN(c2ncccc2C#N)CC1 71829957 LWAZVNPXFJHEEW-UHFFFAOYSA-N 315.421 1.334 30 40 DDEB CNC(=O)[C@H]1CCCN(C(=O)NCc2cc(C#N)ccc2F)C1 74808830 YNZFSODTSZMUKT-LBPRGKRZSA-N 318.352 1.365 30 40 DDEB CCN(CC)S(=O)(=O)/N=C(\O)c1cc(OC)ccc1OC 78984770 SEXFLBHWRXDVKM-UHFFFAOYSA-N 316.379 1.595 30 40 DDEB N#Cc1ncn(CC(=O)c2cccc(N3CCCC3=O)c2)c1C#N 126130399 IVGHEHZRWWWCIT-UHFFFAOYSA-N 319.324 1.636 30 40 DDEB COC(C)(C)CCOc1c(N)cc(C#N)n1Cc1nccn1C 225878145 UADWCPKZPMJVQE-UHFFFAOYSA-N 317.393 1.918 30 40 DDEB C[C@H]1CN(C(=O)CN(C#N)c2ccc(F)c(C#N)c2)C[C@H](C)O1 96436681 OLQWGKXZTOLGPZ-RYUDHWBXSA-N 316.336 1.621 30 40 DDEB CSc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1 2250819 ULHKFSTYKHPEOR-UQDQQJHMSA-N 323.399 1.805 30 40 DDEB CC(C)CCCCCOS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 12175057 RKMOUNSRWDHHPY-GFCCVEGCSA-N 312.453 1.736 30 40 DDEB COc1ccc(C(=O)C[n+]2cn(NCc3ccco3)cn2)cc1 40153153 DXURBJJKDRWNAS-UHFFFAOYSA-N 313.337 1.399 30 40 DDEB CCCCC(=O)N(O)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O 100757419 FJJDIXCCRRHQNP-CYBMUJFWSA-N 304.346 1.722 30 40 DDEB biogenic C[C@@H](Oc1ccccc1C#N)C(=O)N[C@H](C(N)=O)c1ccccc1 45889436 WRPQYFOWGOIWSB-WBMJQRKESA-N 323.352 1.668 30 40 DDEB C=CCNC(=O)[C@@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 409383778 GRAOHCGTBQORCZ-CYBMUJFWSA-N 310.419 1.760 30 40 DDEB N#CCc1ccc(OC[C@@H](O)CSc2nnc(N)s2)cc1 66237279 XYPQMGCXBHEJAC-SNVBAGLBSA-N 322.415 1.718 30 40 DDEB CN(CCCc1n[nH]c(N)c1C#N)C(=O)NCc1ccco1 95459959 CYPQQIPQHUCJAQ-UHFFFAOYSA-N 302.338 1.231 30 40 DDEB Cc1ccc(C#N)c(N2CCC[C@H](C(=O)NC3(C#N)CC3)C2)n1 95405844 XIBYTFLANZWWKP-AWEZNQCLSA-N 309.373 1.650 30 40 DDEB COc1cccc(CC(=O)N2CCN([C@@H](C)CC#N)CC2)c1 71832813 DEWFKHOGSXIZBE-AWEZNQCLSA-N 301.390 1.684 30 40 DDEB N#CCC(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1 185560360 SNTGYUSDXTZDNE-UHFFFAOYSA-N 320.824 1.882 30 40 DDEB COC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc2c(c1)OCO2 218129935 ZAAOVXCKPQAKPW-MELADBBJSA-N 309.343 1.082 30 40 DDEB C=CCOC[C@H]1CN(C(=O)C[C@@H]2C=CCC2)Cc2nnn(C)c21 96198555 HZBCIFHFOKYPJH-ZIAGYGMSSA-N 316.405 1.800 30 40 DDEB N#CCOc1ccccc1/C=C/c1nc(O)c([N+](=O)[O-])c(=O)[nH]1 16448959 ZHFJNLHUJGOQHI-AATRIKPKSA-N 314.257 1.456 30 40 DDEB N#CC1(C(=O)N2CC[C@@]3(C[C@H]3C(=O)NC3CCC3)C2)CCCC1 1565543460 LLKBDTSDZIKRAD-KBXCAEBGSA-N 315.417 1.978 30 40 DDEB COC(=O)CN(CC(=O)N(C)C(C)(C)C#N)Cc1ccccc1 52830224 NWSMLJKGWOXNHC-UHFFFAOYSA-N 317.389 1.422 30 40 DDEB Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1 18199479 FICCJVDEWLPILZ-CYBMUJFWSA-N 323.352 1.936 30 40 DDEB Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3C[C@@H]4[C@@H]2OC(=O)[C@@H]4C3)cc1 104104478 LOLNOBBQLBFAFD-HNGSFYKJSA-N 308.355 1.650 30 40 DDEB C[C@H](C#N)CN(C)C(=O)c1ccc(Cl)c(S(C)(=O)=O)c1 58316491 NLRVPAIJANSAND-SECBINFHSA-N 314.794 1.975 30 40 DDEB O=S1(=O)N=C(N/N=C/c2ccccc2F)c2ccccc21 3642112 DBMDKEZWYKGNKU-CXUHLZMHSA-N 303.318 1.898 30 40 DDEB C[C@@H](N)[C@H]1CCCCN1S(=O)(=O)Cc1cccc(C#N)c1 63194140 HMLXZYDZLBYESF-IUODEOHRSA-N 307.419 1.590 30 40 DDEB CC[C@H](O)CN1CCN(C(=O)Cc2ccc(C#N)cc2)CC1 70006311 WFNBFVOSTAHWBG-INIZCTEOSA-N 301.390 1.016 30 40 DDEB Cc1nnc2n1C[C@H](NC(=O)CCc1ccc(C#N)cc1)CC2 97198391 ZEPBIBUHEBRYKE-OAHLLOKOSA-N 309.373 1.522 30 40 DDEB Cn1cc(C#N)cc1C(=O)OCc1cccnc1-n1cccn1 95409378 VAVWEXBWJCHRCQ-UHFFFAOYSA-N 307.313 1.834 30 40 DDEB CCCCCCC[C@@H]1OC(=O)CC[C@@H](O)/C=C/[C@@H](O)[C@H]1O 67902509 NGMQJZCKXKTQID-PLQRHSQRSA-N 300.395 1.691 30 40 DDEB biogenic,in-vitro COC[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2nccn2C1 96187765 OEBVTWJUECQFQV-AWEZNQCLSA-N 310.357 1.673 30 40 DDEB CN1CCN(c2nn(-c3ccccc3Cl)nc2C#N)CC1 256048687 VNAQCNYVASJKLO-UHFFFAOYSA-N 302.769 1.544 30 40 DDEB CC(C)(O)CN1CCN(C(=O)c2cccc(CC#N)c2)CC1 69771956 WUUCDDRNHSAHDC-UHFFFAOYSA-N 301.390 1.281 30 40 DDEB COCC/N=C(/NCc1ccc(Cl)nc1)N[C@@H](C)COC 74577723 AFQCBKIGDKWSEE-NSHDSACASA-N 314.817 1.452 30 40 DDEB CC[C@H]1C(=O)NCCN1CC(=O)Nc1cc(Cl)ccc1C#N 76418170 SJWBGLMYZUTHKC-ZDUSSCGKSA-N 320.780 1.361 30 40 DDEB N/C(=N\N=C\c1ccc(N2CCOCC2)cc1)c1ccccn1 6393642 WXYAJWNZTUXLJM-DEDYPNTBSA-N 309.373 1.658 30 40 DDEB Cc1cc(N(C)C)nc(N2CCN(c3cccc(C#N)n3)CC2)n1 1888844452 HYCXRBCGDYXJHF-UHFFFAOYSA-N 323.404 1.444 30 40 DDEB CO[C@@H](C)/C(N)=N/O[C@@H]1CCCN(c2ccc(F)cc2C)C1=O 78991529 YBKGVDAVNFTAHR-SMDDNHRTSA-N 323.368 1.953 30 40 DDEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100339701 OAMIMFSANFVIFG-GHWFEPSZSA-N 317.348 1.945 30 40 DDEB C[C@@H](Cn1ccnc1)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 65408916 OEEHXOQEVLDBGP-JTQLQIEISA-N 324.793 1.775 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nc([C@@H]2CCCO2)n[nH]1 14066068 DOOWRQJAEJDHRX-IINYFYTJSA-N 323.422 1.803 30 40 DDEB CN(C)CCN(C[C@@H]1CCCO1)C(=O)c1cccc(CC#N)c1 70006883 CNLDNBNVFNPYCX-KRWDZBQOSA-N 315.417 1.935 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1cc(F)ccc1F 69351041 WBHOSHYUOVFWGE-UHFFFAOYSA-N 304.318 1.516 30 40 DDEB C=CCCS(=O)(=O)N1CCC[C@H](c2nncn2C2CC2)C1 96501245 NWTOHKMPSGJCJF-LBPRGKRZSA-N 310.423 1.698 30 40 DDEB C#CCN(C(=O)CCCc1ccccc1)[C@@H]1CCS(=O)(=O)C1 69811673 ZVLYRASFQNPIRU-MRXNPFEDSA-N 319.426 1.658 30 40 DDEB C=CC/N=C(/NCCc1nc(C)no1)NCc1ccccc1F 73709514 QZASUYQMWSPASP-UHFFFAOYSA-N 317.368 1.981 30 40 DDEB CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C#N)c2)C1 222617454 XCHPMSYRIABKJX-CYBMUJFWSA-N 321.402 1.558 30 40 DDEB C=CCNS(=O)(=O)c1ccc2c(c1)C(C)(C)CC(=O)N2C 96183108 FLEFVPDJFHQKCV-UHFFFAOYSA-N 308.403 1.795 30 40 DDEB CCc1nnc(S)n1/N=C/c1ccc(OCC#N)c(OC)c1 8183036 AKMQSHQPWJUGPV-CXUHLZMHSA-N 317.374 1.922 30 40 DDEB COC(=O)/C=C1/SC(N/N=C/c2ccc(C)cc2)=NC1=O 16976956 LTYQDOXGTJVUON-YQQAFNMCSA-N 303.343 1.605 30 40 DDEB CCNC(=O)C[C@H]1S/C(=N/N=C2CCCCCC2)NC1=O 6438675 NSGFCDGCTYPAQR-LLVKDONJSA-N 310.423 1.810 30 40 DDEB Cc1ccc([C@@H]2[C@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 4180908 BRCBDFVVQDFCLW-ARFHVFGLSA-O 306.345 1.404 30 40 DDEB N#Cc1c(N)sc2c1CCN(c1nccc(-n3cccn3)n1)C2 71907347 TZAQBNOYHNRCPA-UHFFFAOYSA-N 323.385 1.740 30 40 DDEB Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2CCC#N 13510288 PHSAOWGLCWHTRP-UHFFFAOYSA-N 316.365 1.082 30 40 DDEB CC(=O)Oc1ccc(/C=N/NC(N)=S)cc1Br 408759603 HUUWKGSFKHIPHQ-WLRTZDKTSA-N 316.180 1.542 30 40 DDEB N#Cc1c[nH]c(C(=O)N2CCC(OC[C@H]3CCCO3)CC2)c1 81849428 JCXVYPFHIIBMJO-CQSZACIVSA-N 303.362 1.687 30 40 DDEB CC(=O)NCC(=O)N[C@@H](C#N)c1cc(Cl)cc(Cl)c1 87338147 FYUXNJGHHDXJRZ-NSHDSACASA-N 300.145 1.810 30 40 DDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc(Br)o1 548233279 NLQWZUZAVVFQQW-UHFFFAOYSA-N 324.152 1.303 30 40 DDEB C[C@H](C/N=C(/O)[C@H]1COCCN1CC1CCC1)c1nncn1C 329533428 XZYLHAAWLFCSAG-TZMCWYRMSA-N 321.425 1.376 30 40 DDEB CCN/C(=N/C[C@H](C[C@@H](C)O)c1ccccc1)N1CCOCC1 97227866 YQNHSNHXOQZQLM-WBVHZDCISA-N 319.449 1.839 30 40 DDEB COc1cc(OC)cc([C@@H](O)CNc2nccnc2C#N)c1 265550966 SXCHGTAHTVMGNT-AWEZNQCLSA-N 300.318 1.511 30 40 DDEB CC/C(=N/NC(N)=S)[C@@H]1C(=O)N(c2ccccc2)N=C1C 100004374 OTSSMGDBYOBPRY-COOUDCDJSA-N 303.391 1.625 30 40 DDEB CCOc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)ccc1O 813557 MNQBKJUHUJGNMA-CQSZACIVSA-N 316.313 1.599 30 40 DDEB Cc1c(O)ccc2c1O/C(=C/N1CCC3(CC1)OCCO3)C2=O 103025091 OCRPMKMDNWXICB-GXDHUFHOSA-N 317.341 1.956 30 40 DDEB N#CCCn1cc(/C=N/NC(N)=S)c(-c2cccs2)n1 3188550 GURWNYNNILINMZ-VIZOYTHASA-N 304.404 1.692 30 40 DDEB CC(=O)OCCn1c([N+](=O)[O-])cnc1C=[N+]([O-])C1CCCCC1 100367395 QAYJPOVQHGLUFR-UHFFFAOYSA-N 324.337 1.616 30 40 DDEB N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)c(F)c1 29599469 KVURITXRPGXBJR-INIZCTEOSA-N 317.364 1.521 30 40 DDEB O=C(/C=C(/NCCO)c1ccccc1O)C(F)(F)C(F)F 4635107 SASLAOWLWOYPFW-VQHVLOKHSA-N 307.243 1.785 30 40 DDEB O=C(NC[C@@H](O)CO)Nc1cccc(C#Cc2ccccc2)c1 91165654 NQLLHLKPYHLTFW-QGZVFWFLSA-N 310.353 1.561 30 40 DDEB Cc1nnc(NCC2CCN(C[C@H](C)O)CC2)c(C#N)c1C 69376912 UWMSPTHKBVQWNC-NSHDSACASA-N 303.410 1.470 30 40 DDEB N#CCCN(CCC#N)C(=O)Cn1c(=O)cnc2ccccc21 69532932 YKBMEWIPUCUNCV-UHFFFAOYSA-N 309.329 1.052 30 40 DDEB CS(=O)(=O)N(CC(F)(F)F)C1CCN(CCC#N)CC1 71903179 LFMADTABYRXIRB-UHFFFAOYSA-N 313.345 1.188 30 40 DDEB N#C[C@@]12C(N)=N[C@@]3(OCCS3)[C@]1(C#N)[C@@H]2Cc1ccccc1 55246609 YIISYQKFFXJCTR-DTZQCDIJSA-N 310.382 1.667 30 40 DDEB N#C[C@@]1(N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218499582 SBITZZNBYJZZLP-OWCLPIDISA-N 316.357 1.986 30 40 DDEB CS(=O)(=O)N[C@H]1CCCN(Cc2ccc(C#N)cc2F)C1 41622272 WZWIXGNXOWPUJA-ZDUSSCGKSA-N 311.382 1.211 30 40 DDEB Cc1cc(C(=O)N2CCN(c3ccc(F)cc3C#N)CC2)on1 91454547 VUAFXQBOPZELLE-UHFFFAOYSA-N 314.320 1.956 30 40 DDEB O=C(O)C[C@@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O 2252845 MDTSDNQPTIRIRQ-RTDDSOHKSA-N 303.343 1.748 30 40 DDEB N#Cc1cc([N+](=O)[O-])cn(Cc2cc(-c3ccco3)on2)c1=O 11086261 NWYMVNPQYDIWPP-UHFFFAOYSA-N 312.241 1.924 30 40 DDEB COC1=CC(=O)c2c(cc(OC)c([C@@H](C)OC(C)=O)c2O)C1=O 34450971 SNIIQTSBSNAYGY-SSDOTTSWSA-N 320.297 1.934 30 40 DDEB CCN(CC)CCCn1c(N)c(C#N)c2nc(C#N)c(C#N)nc21 138298 XBBUCGFIVJVWRZ-UHFFFAOYSA-N 322.376 1.360 30 40 DDEB CCOC(=O)[C@](C#N)(Cc1cc(C)c(OC)c(C)c1)NC(C)=O 1713860 SCRLWRUITWYXSF-QGZVFWFLSA-N 318.373 1.816 30 40 DDEB CCC(=O)c1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 54358110 BWCBLTRLESXILP-UHFFFAOYSA-N 313.313 1.341 30 40 DDEB Cc1ccn(CC(=O)N(C)Cc2ccccc2F)c(=O)c1C#N 97114973 MVIMCWWUPVVDBB-UHFFFAOYSA-N 313.332 1.826 30 40 DDEB COc1ccc(C/N=C(/N)N2CCOCC2)c(C(F)(F)F)c1 95948359 DCMMOLHSKSUYFN-UHFFFAOYSA-N 317.311 1.861 30 40 DDEB N#Cc1ccc(CNC[C@H]([C@@H]2CCOC2)N2CCOCC2)cc1 48711050 GCQVDPNCDPMPRP-QZTJIDSGSA-N 315.417 1.385 30 40 DDEB COC(=O)C(OC)(OC)[C@@H](c1ccccc1)[C@@H](C#N)C(=O)O 4568213 HXXWQAUMSYFMIN-NEPJUHHUSA-N 307.302 1.157 30 40 DDEB COC(=O)N1CCC[C@H](NC(=O)NCc2ccc(C#N)cc2)C1 71924628 KFGMNBPVZKTXCE-AWEZNQCLSA-N 316.361 1.588 30 40 DDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C(C)C)C(C)C)CC1 97048559 XGTSIAQGQUVZCG-INIZCTEOSA-N 308.470 1.798 30 40 DDEB COc1ccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)c(OC)c1 22227832 OGBAFEPEXYKLNH-BIENSFFJSA-N 316.309 1.932 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccccc1O)[C@@H]1C[C@@H]31 1529454233 KJCWSBVANYKPGB-RWZVGKGQSA-N 308.337 1.779 30 40 DDEB Cc1cccc2c1N=C(O)/C2=N\NC(=S)NC[C@H]1CCCO1 3578719 LIVCEIPBDPIONV-SNVBAGLBSA-N 318.402 1.944 30 40 DDEB Cc1cc(-c2nnc(NC(=O)c3ccc(C#N)cc3)o2)nn1C 12443018 VUVMSGOKYXIZRU-UHFFFAOYSA-N 308.301 1.903 30 40 DDEB CCc1nc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cs1 40543278 CVGGACICNDVMCU-UHFFFAOYSA-N 302.359 1.284 30 40 DDEB C=CCNC(=O)COC(=O)c1[nH]c(CC)c(C(=O)OC)c1C 32672214 AYWKHCJAWLQAPJ-UHFFFAOYSA-N 308.334 1.131 30 40 DDEB COc1c2c(cc3c1[C@H](C#CC(C)(C)O)N(C)CC3)OCO2 20759080 OROLHBZWRRMVSW-LBPRGKRZSA-N 303.358 1.727 30 40 DDEB biogenic CN1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101318875 ITCAHTZWZGJDRC-CLJHHIHDSA-N 310.400 1.027 30 40 DDEB C#CCN(CCCNS(C)(=O)=O)[C@@H]1CCc2ccccc21 58265274 IOZRKYLHBWCLAW-MRXNPFEDSA-N 306.431 1.548 30 40 DDEB C[C@@H]1CCC[C@@H](NC(=O)NCCCc2n[nH]c(N)c2C#N)[C@@H]1C 48253439 HDXJAWVMJIAWTR-NQBHXWOUSA-N 318.425 1.920 30 40 DDEB CNS(=O)(=O)c1cccc(C(=O)/C=C/c2cccnc2)c1 48310738 IKWABCCAVDANSS-BQYQJAHWSA-N 302.355 1.886 30 40 DDEB C=CCNC(=O)CSc1nnnn1-c1ccccc1OCC 3496827 LONDYPDQVWMKAW-UHFFFAOYSA-N 319.390 1.455 30 40 DDEB CN/C(=N/Cc1nccn1CC(F)(F)F)NCc1ccco1 65502936 PYNXEQRHCQAYGC-UHFFFAOYSA-N 315.299 1.904 30 40 DDEB Cc1nc2ncc(C(=O)NCCOc3ccc(C#N)cc3)cc2[nH]1 96011233 SCCJSSMIMGEKQC-UHFFFAOYSA-N 321.340 1.947 30 40 DDEB CCOc1ccc(N/N=C(\C#N)C(=O)NC[C@H]2CCCO2)cc1 27061619 LYZWUVGKOFDVGE-DUHXBFFASA-N 316.361 1.672 30 40 DDEB COc1ccc(C(=O)NC(=O)COc2ccccc2C#N)cc1 15544143 KXRSMEGWLDANGR-UHFFFAOYSA-N 310.309 1.902 30 40 DDEB Cc1nnc2n1CCN(C(=O)[C@H](C)Oc1ccc(C#N)cc1)C2 69451822 XIQWOWQVHHGCIH-NSHDSACASA-N 311.345 1.268 30 40 DDEB COCCN1CCC[C@@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C1 69874375 BVQNKNWJSWLIPB-CYBMUJFWSA-N 304.350 1.989 30 40 DDEB NC(=O)c1noc([C@@H](CCCC2CCCCC2)CC(=O)NO)n1 40933420 ARJCBSRIPGJMAD-NSHDSACASA-N 324.381 1.898 30 40 DDEB in-vitro CC(C)CN(CC(F)(F)F)C(=O)Cn1cnc(C#N)c1C#N 97379989 JRUFOHLYGSBFSG-UHFFFAOYSA-N 313.283 1.673 30 40 DDEB CN(CCc1ccccn1)C(=O)C#Cc1ccc2c(c1)OCO2 95416238 ACFNXPYOHNXWLD-UHFFFAOYSA-N 308.337 1.863 30 40 DDEB C=C(C)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21 16664344 ZOHSRQSYSFRWAK-UHFFFAOYSA-N 308.359 1.235 30 40 DDEB c1ccc2c(c1)/C(=N/NC1=NCCN1)c1nc3ccccc3nc1-2 16958396 WCLJQMYGKXYTLB-KQWNVCNZSA-N 314.352 1.911 30 40 DDEB CCn1cc(C#N)c(=O)n(CC(=O)c2ccc(C)s2)c1=O 22284742 JEFGKMBZJCIECT-UHFFFAOYSA-N 303.343 1.154 30 40 DDEB CC1CCN(CCCNS(=O)(=O)c2cccc(C#N)c2)CC1 7728815 YQGXKDVGXNVLFJ-UHFFFAOYSA-N 321.446 1.959 30 40 DDEB CCOC(=O)[C@H]1CCCN(CC(=O)N[C@](C)(C#N)C2CC2)C1 105701216 BCVFPBMITPESDL-BLLLJJGKSA-N 307.394 1.070 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)COc1cc(Cl)ccc1C(N)=O 58185732 URWAGIKIQJUPNO-OAHLLOKOSA-N 323.780 1.872 30 40 DDEB C#CCNC(=O)NCCNC(=O)c1cccc(Br)c1 58209787 KVSGSFUNCRGCIZ-UHFFFAOYSA-N 324.178 1.111 30 40 DDEB COc1cc(C(=O)O)ccc1OCC(=O)N[C@](C)(C#N)C1CC1 13420028 RJLYHKDHHQBBNS-MRXNPFEDSA-N 318.329 1.581 30 40 DDEB C[n+]1c(-c2ccc(/C(N)=N/CCCN)cc2)cn2ccccc21 4671295 RYEAXDOWQJOGII-UHFFFAOYSA-N 308.409 1.485 30 40 DDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(O)c(O)c1 408919366 WYPWCKVIAKBKPA-MZUWNQQASA-N 324.336 1.485 30 40 DDEB CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1 1889091761 UQNGOJDVFBKPQC-UHFFFAOYSA-N 312.402 1.790 30 40 DDEB C=C(C)Cn1c(S[C@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C 266802 XWMOLEJTUOHXPX-SECBINFHSA-N 308.407 1.890 30 40 DDEB O=S(=O)(CCN1CCc2ccccc2C1)OCC(F)(F)F 21487164 MVNCMQWIABIYSX-UHFFFAOYSA-N 323.336 1.953 30 40 DDEB C#CCN1CCC(C(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)OC)CC1 102746737 ZYHAXGMKDOVHKI-VGWMRTNUSA-N 318.417 1.036 30 40 DDEB Cn1c(=O)n(C)c2cc(/C=N/c3ccc4[nH]c(=O)[nH]c4c3)ccc21 3211157 XFYVSQNFUPEQNB-GIJQJNRQSA-N 321.340 1.797 30 40 DDEB CNS(=O)(=O)Cc1cccc(CNc2ccc(C#N)cn2)c1 58179796 SNJQVIQXYYDYGG-UHFFFAOYSA-N 316.386 1.615 30 40 DDEB N#Cc1ccc(CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(F)c1 10892760 NTEIVDZNOKMTOM-UHFFFAOYSA-N 315.304 1.931 30 40 DDEB C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21 4322873 XMJROHDIQQOWTO-HNWQQQBSSA-N 306.358 1.753 30 40 DDEB C=CCn1cc(C2=NC3=NC(=O)NC(=O)[C@@H]3N2)c2ccccc21 6510999 LOIZZUQVKTVWSR-GFCCVEGCSA-N 307.313 1.194 30 40 DDEB N#CCCN(C(=O)[C@H]1C[C@@H]1[N+](=O)[O-])c1ccc2c(c1)OCCO2 71900177 QWYVANHJFWXDHV-RYUDHWBXSA-N 317.301 1.370 30 40 DDEB CCC[C@@H](C)CS(=O)(=O)/N=C(\O)c1ccn(C)c(=O)c1 79029194 ZJLNYYFRBRSKHK-SNVBAGLBSA-N 300.380 1.456 30 40 DDEB C[C@H]1[C@@H](C)N(C(=O)NCC#Cc2ccccc2)CCS1(=O)=O 77341824 NIHHUVXFMXHMQA-KGLIPLIRSA-N 320.414 1.255 30 40 DDEB CC(C)c1n[nH]c([C@H]2CN(C(=O)C3(C#N)CCCC3)CCO2)n1 78889160 SXEYPMZVAHLPCV-GFCCVEGCSA-N 317.393 1.912 30 40 DDEB CC#C[C@@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@H]1C)C1=CCCC1 5601264 UCTOEHTYBBRGKA-XCRHUMRWSA-N 303.402 1.877 30 40 DDEB COc1ccc([N+](=O)[O-])cc1OCC(=O)NC1(C#N)CCCC1 7091039 SYRWUKJHPFCQML-UHFFFAOYSA-N 319.317 1.935 30 40 DDEB CCS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O 148363305 FVTVPNNPNSCPHQ-UHFFFAOYSA-N 305.311 1.717 30 40 DDEB CCOc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CO)ccc1O 549155 ODKCDTNDRATLEM-CYBMUJFWSA-N 307.302 1.025 30 40 DDEB COc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1 421747 LMDOXPPABRGWSQ-UHFFFAOYSA-N 315.358 1.670 30 40 DDEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)c(O)c1 105410505 KSLXZVZLLJCENW-ZLUVHCIYSA-N 312.325 1.629 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)N1CCC[C@@H](C(=O)O)C1 13445607 VSHRSBCJURTGNX-GFCCVEGCSA-N 318.329 1.269 30 40 DDEB N#Cc1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1 6993065 HNPOWQJISYOICO-UHFFFAOYSA-N 312.329 1.458 30 40 DDEB C#CCCN1CCN([C@@H](C)C(=O)N2CCc3ccccc32)CC1 95446703 ASRSJFIGJZBJLV-INIZCTEOSA-N 311.429 1.605 30 40 DDEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1 408719263 KKGHCLDKMLVMFA-VXCYWMLUSA-N 311.297 1.736 30 40 DDEB CN(C)CC#CCNC(=O)c1ccc(OC(F)(F)F)cc1 75164341 TXCCDZDUATUWHF-UHFFFAOYSA-N 300.280 1.880 30 40 DDEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)cc1O 226694704 OTACDJQEZJJVOX-HSBDHAAKSA-N 312.325 1.629 30 40 DDEB COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCC#N 98087013 LMWOFPKZHQAFEX-VIZOYTHASA-N 321.383 1.792 30 40 DDEB CC(C)[C@@H](O)CCNS(=O)(=O)c1ccc(C#N)cc1Cl 96500071 BFIFGYHUXIQAEC-LBPRGKRZSA-N 316.810 1.897 30 40 DDEB C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](C)CC[C@@H]3[C@](C)(O)C[C@@H](OC(C)=O)[C@@H]12 5742612 OJKCRFRTPJLEBQ-WEUMRMJCSA-N 308.374 1.833 30 40 DDEB COC(=O)/C=C1\S/C(=N\C(=O)c2ccc(C)cc2)NC1=O 17196162 BBHQYYGYUMKDSG-YFHOEESVSA-N 304.327 1.411 30 40 DDEB N#Cc1ccnc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)c1 1889101232 XCABKWBNSRVGJZ-LBPRGKRZSA-N 306.391 1.004 30 40 DDEB C#Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(N)=O)c1 40489803 YBKFMXMPHUNLPA-MRXNPFEDSA-N 307.353 1.886 30 40 DDEB C[C@@H]1C[C@@H](N2CCN(c3cccc(F)c3C#N)CC2)C(=O)O1 42133587 SYCLWMKQLYYBGK-IAQYHMDHSA-N 303.337 1.523 30 40 DDEB COc1ccccc1OCc1nc(C#N)c(N2CCOCC2)o1 4268513 PHPXNZQQFMZWNU-UHFFFAOYSA-N 315.329 1.970 30 40 DDEB CCCCCOC[C@@H]1C[C@@H](C/C(C)=N/NC(N)=S)C(=O)O1 8830057 HVHCLEAMPDBTLN-GIBJHAEVSA-N 315.439 1.724 30 40 DDEB O=C1NC(=O)C(=NNc2ccc(-c3ccccc3)cc2)C(=O)N1 6454377 LKUYMZKMTRBRRH-UHFFFAOYSA-N 308.297 1.488 30 40 DDEB CC(C)NC(=O)CN(C)[C@@H](C)C(=O)Nc1ccccc1C#N 7923697 BNWAIQNFPXIIIH-LBPRGKRZSA-N 302.378 1.342 30 40 DDEB C[C@H]1CN(CCOc2cccc(C#N)c2)CCN1C[C@@H](C)O 71864576 XDRGMPHTRPASAJ-LSDHHAIUSA-N 303.406 1.324 30 40 DDEB C[C@H](C(=O)N(C)CCC#N)N1CC[C@H](CN2CCCCC2)C1 83888312 RXCBKCLHBHJKCV-HZPDHXFCSA-N 306.454 1.555 30 40 DDEB N#Cc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1 22031371 PWICFTWAVONHFG-UHFFFAOYSA-N 310.342 1.533 30 40 DDEB CC(=O)C1=C(C)N=C(N[N+](=O)[O-])N[C@H]1c1ccc([N+](=O)[O-])cc1 408732864 ZYXYGEUBSRBFQS-LBPRGKRZSA-N 319.277 1.239 30 40 DDEB C=CCO[C@H]1CN(C(=O)c2cccc(C)n2)[C@@H]2CCCO[C@H]12 96187044 DIOLEMGGXWCVBK-PMPSAXMXSA-N 302.374 1.965 30 40 DDEB C[C@@H](C#N)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 97371920 CVLSMUGXLHJIMH-NSHDSACASA-N 311.382 1.480 30 40 DDEB CN(c1cccc(C#N)c1)S(=O)(=O)c1c[nH]c(C(=O)O)c1 60941373 APPQTABCYSJGNQ-UHFFFAOYSA-N 305.315 1.410 30 40 DDEB Cc1cc(OCC(=O)N2C[C@H](C)O[C@H](C)C2)c(C#N)c(C)n1 84076922 SYFHZRBSBHXJLF-TXEJJXNPSA-N 303.362 1.585 30 40 DDEB C#CCNS(=O)(=O)c1ccc(C(=O)N(C)CCCC)cc1 24830478 ZHUAXKJSISBRLL-UHFFFAOYSA-N 308.403 1.470 30 40 DDEB COC(=O)[C@H]1CCN(Cc2ccc(C#N)cc2)[C@@H](C(=O)OC)C1 108175966 JYUIQWIJIHGQDG-LSDHHAIUSA-N 316.357 1.485 30 40 DDEB Cc1cc(CC(=O)NCCNc2cccc(F)c2C#N)no1 72973528 ZMUUPBRQCSODBZ-UHFFFAOYSA-N 302.309 1.765 30 40 DDEB COC(=O)c1sccc1S(=O)(=O)/N=C(\O)[C@H](C)OC 49135134 LHSHQMIRRCUNBV-LURJTMIESA-N 307.349 1.215 30 40 DDEB C=C(Cl)CN(C)Cc1nnnn1-c1cc(OC)cc(OC)c1 83689437 SCSJWLBCDPOTQY-UHFFFAOYSA-N 323.784 1.864 30 40 DDEB CC(C)[C@@H](CN1CCOCC1)Nc1nccc(C#N)c1[N+](=O)[O-] 97014953 YEAGONGEVTVHHI-CYBMUJFWSA-N 319.365 1.630 30 40 DDEB C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1C(=O)N(C)C(C)(C)C1=O 8150662 RRTWHTGCRXILJI-JTQLQIEISA-N 314.345 1.558 30 40 DDEB Cc1nc(N2CCN(c3ccccc3)CC2)[nH]c(=O)c1CC#N 9668867 CZRBLWLYODKUTB-UHFFFAOYSA-N 309.373 1.471 30 40 DDEB CCN1CCC(NCCCCCc2n[nH]c(N)c2C#N)CC1 23623609 CDCVKEJOFLEPGE-UHFFFAOYSA-N 304.442 1.650 30 40 DDEB N#Cc1c(N)nc2c(c1-c1ccc(OCC(N)=O)cc1)CCCC2 408980235 QASBLTIPVHOFCC-UHFFFAOYSA-N 322.368 1.945 30 40 DDEB C=CCNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O 33701204 IVBVAJPJODCLOB-UHFFFAOYSA-N 316.810 1.404 30 40 DDEB CCS(=O)(=O)C[C@@H](C)N(C)C(=O)COc1ccccc1C#N 79042239 PQQDZHYGZKZNRI-GFCCVEGCSA-N 324.402 1.219 30 40 DDEB CC/N=C(/NCC)NC[C@H](c1cccnc1)N1CCOCC1 195529787 BXIDEPZKPZTECA-OAHLLOKOSA-N 305.426 1.030 30 40 DDEB CCO[C@H]1CCCN(CCS(=O)(=O)c2ccc(C#N)cc2)C1 81513569 LIJCSLSHASHWRA-HNNXBMFYSA-N 322.430 1.833 30 40 DDEB N#Cc1c(SCCO)nc(N2CCOCC2)c2c1CCCC2 20573387 QIFUFLIBOABJIR-UHFFFAOYSA-N 319.430 1.753 30 40 DDEB C#CCOc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)c1 4476165 GEDXNYFUBDQLJM-AWEZNQCLSA-N 300.314 1.500 30 40 DDEB CC(C)(C)OC(=O)N1CCC(C#N)(N2CCC(O)CC2)CC1 105641457 SAXCOPHNOZELEQ-UHFFFAOYSA-N 309.410 1.736 30 40 DDEB C[C@]1(CO)CCC[C@@H]1NS(=O)(=O)c1cccc(F)c1C#N 95442324 LIRDCGRAXXNMFV-UONOGXRCSA-N 312.366 1.527 30 40 DDEB Cc1ncc([N+](=O)[O-])n1C[C@@H](O)COc1ccc(C#N)cc1 95438652 DCCXSMKRVMRQGL-GFCCVEGCSA-N 302.290 1.411 30 40 DDEB N#Cc1ccccc1S(=O)(=O)Nc1cccc2c1C(=O)NC2 12734596 OJYHLWUIIXPOQH-UHFFFAOYSA-N 313.338 1.602 30 40 DDEB C#CCN(C(=O)CNC(=O)c1cccc(OC)c1)C1CCCC1 97083233 XOWNVFHIBHLXMT-UHFFFAOYSA-N 314.385 1.829 30 40 DDEB COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)COC(C)C 64665894 UHOOATPBXHSIOB-UHFFFAOYSA-N 315.347 1.543 30 40 DDEB Cn1cc([C@@](C)(O)CNc2ccc([N+](=O)[O-])cc2C#N)cn1 72294828 VTHOYUQARIGFOC-AWEZNQCLSA-N 301.306 1.520 30 40 DDEB CC(C)[C@@H](Oc1ccccc1C#N)C(=O)NCCCC(N)=O 71819863 VVKOLXUDZYZXLJ-OAHLLOKOSA-N 303.362 1.343 30 40 DDEB C=C(Cn1cc(Br)c([N+](=O)[O-])n1)C(=O)OCC 70381087 JDHRVXDZRQOCHD-UHFFFAOYSA-N 304.100 1.673 30 40 DDEB N#Cc1c(Cl)cccc1S(=O)(=O)N1CCSCC1 71905319 GQTJDKVSQWBZPE-UHFFFAOYSA-N 302.808 1.949 30 40 DDEB C=CCNC(=O)[C@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 96344251 GGMSCZHKZJNSKI-VIFPVBQESA-N 302.309 1.357 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)C(=O)O 252516809 XACIZAREDWJOIQ-WZRBSPASSA-N 313.762 1.835 30 40 DDEB N#Cc1ccc(C(=O)N2CC3(CC(=O)N(CC4CC4)O3)C2)cc1 1549168318 UWMKMFGQBQNHRO-UHFFFAOYSA-N 311.341 1.327 30 40 DDEB COC(=O)c1ccc(OCC(=O)N[C@](C)(C#N)C(C)C)cc1 6405076 KWNJHFATJVFMDR-MRXNPFEDSA-N 304.346 1.906 30 40 DDEB COC[C@](O)(CNC(=O)c1ccc(C#N)cc1)c1ccccc1 575608185 QHVQDFZTYVVJHE-GOSISDBHSA-N 310.353 1.822 30 40 DDEB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC#N 52659103 SFKPQQXOAKUPAR-CYBMUJFWSA-N 304.346 1.690 30 40 DDEB N#Cc1cccc(/C=C/C(=O)N2CCC[C@@H]2C(=O)NC2CC2)c1 41810767 TUHDCRBTIYKTNU-YXMGTMDOSA-N 309.369 1.841 30 40 DDEB Cc1nn(CCCn2c(=O)oc3ccccc32)c(=O)c(C#N)c1C 58290111 UFSKRYKSGYTHQD-UHFFFAOYSA-N 324.340 1.730 30 40 DDEB C=CCSC[C@H](O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 2139285 TWYKPIVXXKBIHO-RBSFLKMASA-N 320.458 1.548 30 40 DDEB CC(=O)O[C@@]1(C#N)C[C@H]2O[C@H]1[C@H]1N=NN(C(=O)OC(C)(C)C)[C@@H]12 102957473 IELUVYFANJILHH-AHMQBVQWSA-N 322.321 1.338 30 40 DDEB CCN(CC#N)C(=O)CCC(=O)c1ccc2c(c1)OCCO2 68241638 MUWMWVZECUTYIK-UHFFFAOYSA-N 302.330 1.793 30 40 DDEB CCn1ccnc1CN1CCN(C[C@H](C#N)CCC#N)CC1 69453224 HENXLCBYMPTMLK-HNNXBMFYSA-N 300.410 1.464 30 40 DDEB N#Cc1ncn(CC(=O)N[C@@H]2CC[C@@H](c3cccc(F)c3)C2)n1 527026205 PWRJNLMKUXUJKG-TZMCWYRMSA-N 313.336 1.741 30 40 DDEB C#CCNC(=O)N1C[C@@H](CCN2CCCC2=O)c2ccccc21 81530544 YEPQINLZEGXQBC-CQSZACIVSA-N 311.385 1.946 30 40 DDEB CNS(=O)(=O)C[C@H]1CCCN1c1ccc(Cl)cc1C#N 96455858 FNXHDAGWEWHXGT-GFCCVEGCSA-N 313.810 1.730 30 40 DDEB N#Cc1ncn(CC(=O)N2CCC(c3ccccc3)=N2)c1C#N 97379952 RXOGMUXDJCXSEX-UHFFFAOYSA-N 304.313 1.263 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(C)cc2)[C@H]1S(=O)(=O)CC 242648775 RHAFMNRDZWGJTA-SQWLQELKSA-N 321.398 1.969 30 40 DDEB CC(C)(CCCO)CNS(=O)(=O)c1ccccc1CC#N 585142599 ZUIRJQQOQSBZSV-UHFFFAOYSA-N 310.419 1.830 30 40 DDEB COCCN1CCO[C@H]2CCN(C(=O)C3(C#N)CCCC3)C[C@@H]21 1565546081 VHOOXKRMPLTTGF-GJZGRUSLSA-N 321.421 1.018 30 40 DDEB CCCS(=O)(=O)N1CCC(Nc2ncccc2C#N)CC1 52103389 KLZBFJILIJININ-UHFFFAOYSA-N 308.407 1.569 30 40 DDEB O=C1N[C@H]2CCCC[C@@H]2C(=O)N1OS(=O)(=O)c1ccccc1 4705840 DMZBCSVZDOQNJJ-RYUDHWBXSA-N 324.358 1.418 30 40 DDEB N#Cc1ccc(NC(=O)N2CCC[C@H](N3CCNC3=O)C2)cc1 58030719 BTBAHVROHOXGSX-AWEZNQCLSA-N 313.361 1.580 30 40 DDEB CN1C(=O)C(=Cc2ccc(OCC#N)cc2)C(=O)N(C)C1=S 2076382 OEIVBEOMSWGLJK-UHFFFAOYSA-N 315.354 1.188 30 40 DDEB O=c1cc(/N=C/c2coc3cc(O)ccc3c2=O)[nH]c(=S)[nH]1 100750597 OIEBJHRKPSWWIL-PJQLUOCWSA-N 315.310 1.995 30 40 DDEB biogenic C=CCN1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 20445501 WYMGFYJOVNXVQX-DLUIAHABSA-N 316.448 1.316 30 40 DDEB C=CCNC(=O)CCc1nc(-c2ccc(OC)c(OC)c2)no1 2212655 VKZPXKAAACRGLD-UHFFFAOYSA-N 317.345 1.989 30 40 DDEB COc1cc(/C=N/n2c(SC)nnc(C)c2=O)ccc1O 18193347 DESDPNCEOMRVSC-VGOFMYFVSA-N 306.347 1.265 30 40 DDEB CCNC(=O)[C@H](C)NC(=O)c1c(C)oc(-n2cccc2)c1C#N 32739402 YMYBKWSLGVJVGE-JTQLQIEISA-N 314.345 1.505 30 40 DDEB COc1ccc(S(=O)(=O)N/N=C\c2ccccn2)cc1OC 31771714 VEHHUUYLVPSITQ-YBEGLDIGSA-N 321.358 1.411 30 40 DDEB CNc1oc(-c2ccc(S(=O)(=O)N3CCCC3)o2)nc1C#N 71287090 LSRITIHJVIILRX-UHFFFAOYSA-N 322.346 1.632 30 40 DDEB C=CCNC(=O)[C@H]1CCC(=O)N1Cc1ccc2c(c1)OCO2 223365591 WFASFNSDUPMUIN-GFCCVEGCSA-N 302.330 1.209 30 40 DDEB C/N=C(/NC[C@H](c1ccc(F)cc1)N1CCOCC1)N(C)C 96406104 WVJFDVMCPNTHGC-OAHLLOKOSA-N 308.401 1.336 30 40 DDEB CCCn1nnnc1/N=C(\O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 17055645 HTZGVWBRXTZHAR-UHFFFAOYSA-N 321.253 1.536 30 40 DDEB N#Cc1nccnc1N1CC[C@H](COc2ccc(C3CC3)nn2)C1 1888844540 GJHKFCKSDMXAPR-LBPRGKRZSA-N 322.372 1.921 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@@H]1c1ccccc1 4625501 WCAJRQABQQQHBZ-OAHLLOKOSA-N 311.341 1.937 30 40 DDEB O=S1(=O)N=C(N/N=C/c2ccc(F)cc2)c2ccccc21 207273 ZSWHFWRSENGVTQ-CXUHLZMHSA-N 303.318 1.898 30 40 DDEB CCN(CC(=O)N1CCNC1=O)Cc1ccc(C#N)cc1F 52824744 LVWKJTZJCWQJFP-UHFFFAOYSA-N 304.325 1.071 30 40 DDEB Oc1ccccc1/C=N\NC(=S)N/N=C/c1ccccc1O 8616989 IPCADHRTCDSGLW-ZAGBYUSBSA-N 314.370 1.930 30 40 DDEB N#Cc1ccc(CN2CCN(CCCc3cn[nH]c3)CC2=O)cc1 72688004 CUGVYKVYLSINMR-UHFFFAOYSA-N 323.400 1.558 30 40 DDEB Cc1cnn(C[C@H]2CCCN2CC(=O)N[C@](C)(C#N)C2CC2)c1 106843531 OXTGBXYEUOLZIN-NVXWUHKLSA-N 315.421 1.464 30 40 DDEB Cc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccncc3)C2=O)c1 408527346 MWECGVKXXVEKNM-CQSZACIVSA-N 322.324 1.992 30 40 DDEB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CC#N)cc1 95942137 MKPYAOBKJUNTIH-LBPRGKRZSA-N 323.418 1.808 30 40 DDEB CNC(=O)[C@@H]1CCCN(C(=O)NCc2cc(C#N)ccc2F)C1 74808828 YNZFSODTSZMUKT-GFCCVEGCSA-N 318.352 1.365 30 40 DDEB N#Cc1c(Cn2c(-c3ncccn3)noc2=O)cn2ccccc12 89878880 YIPDVGPEJPGODR-UHFFFAOYSA-N 318.296 1.466 30 40 DDEB Cc1ccc(S(=O)(=O)/N=C(\CCC(=O)O)CC(=O)O)cc1 584577860 NYWKCIIVUGUQOX-GXDHUFHOSA-N 313.331 1.464 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)N1C[C@@H](N(C)C)[C@H](C)C1 76056075 FTFFEVSHLPDAHG-TZMCWYRMSA-N 317.389 1.354 30 40 DDEB Cc1cnc(CNS(=O)(=O)c2ccc(C#N)cc2Cl)o1 96001988 LNFIWCVMOJNSCV-UHFFFAOYSA-N 311.750 1.987 30 40 DDEB N#Cc1cccc(C(=O)NC[C@@]2(O)CCOc3ccccc32)c1 75158084 UFMZTWJRNWMCKG-SFHVURJKSA-N 308.337 1.958 30 40 DDEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccnc1 183824 FUPIXWKXEKNCSC-LBPRGKRZSA-N 300.314 1.546 30 40 DDEB C=CC[C@]1(Cl)C(=O)C(Cl)=C(NCCO)C1(OC)OC 100747133 AIYVPAUUTQYBEY-NSHDSACASA-N 310.177 1.144 30 40 DDEB biogenic CSCc1nc2ccccc2n1CC(=O)N(CC#N)CC#N 58192715 MLSLYMNYBLFLLJ-UHFFFAOYSA-N 313.386 1.775 30 40 DDEB C#CCNC(=O)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1O 58278066 TVQVGKRQYYHYRA-MRXNPFEDSA-N 322.364 1.899 30 40 DDEB N#Cc1ccccc1NC(=O)C[C@H](NC[C@@H]1CCCO1)C(=O)O 28232176 DAAQKOMFDRQDAT-JSGCOSHPSA-N 317.345 1.109 30 40 DDEB C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCC(O)CC1 12856132 ARMUAHKDSJSLLK-JTQLQIEISA-N 307.781 1.995 30 40 DDEB Cc1cnc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cn1 3534152 FSZIVQGSRFXUOS-NSHDSACASA-N 310.313 1.841 30 40 DDEB C=CCNC(=O)CN1CCN(c2cncc(SCC)n2)CC1 65519627 GYMUKXWYSYCIEX-UHFFFAOYSA-N 321.450 1.013 30 40 DDEB N#C[C@@H](C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccn1 6817021 OXEJRFULCOMAIJ-FRRDWIJNSA-N 311.341 1.433 30 40 DDEB COC[C@@H]1CCN(C)C2(C1)CN(C(=O)c1cccc(C#N)c1)C2 306136184 PLVNHLQKQDJLDW-OAHLLOKOSA-N 313.401 1.741 30 40 DDEB O=S1(=O)CCN(/C(O)=N/CCCOC2CCCCC2)CC1 330031883 FKSXYJPMSXILMF-UHFFFAOYSA-N 318.439 1.370 30 40 DDEB Cc1c(C(=O)N(C)CC#N)nnn1-c1ccc2ncccc2c1 66833224 BWCMKSUPMONGPQ-UHFFFAOYSA-N 306.329 1.720 30 40 DDEB C/N=C(/NC[C@H](C)N1CCOCC1)N[C@@H](C)c1ccc(C)o1 95397528 QJCKAPUSJKTZRB-JSGCOSHPSA-N 308.426 1.535 30 40 DDEB Cc1ccc(S(=O)(=O)N=C2NCN(CCC(C)C)CN2)cc1 19959076 WXVFCHADQZWBJF-UHFFFAOYSA-N 324.450 1.496 30 40 DDEB Cc1noc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)n1 42703509 VQBLDYIXYYVLGO-UHFFFAOYSA-N 301.306 1.126 30 40 DDEB C#CCNC(=O)[C@H]1CCN(c2cccc(Br)c2)C1=O 48224015 YXILRJSWMPTKDV-GFCCVEGCSA-N 321.174 1.551 30 40 DDEB C#CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(N)=O)cc1 58224337 BMHRQJCWAKUZKY-UHFFFAOYSA-N 320.414 1.742 30 40 DDEB C=CCNS(=O)(=O)c1ccc(C(=O)N(C)CC(C)C)cc1 45471079 NXAYLUHRFKVIBP-UHFFFAOYSA-N 310.419 1.879 30 40 DDEB N#CCNC(=O)COc1ccc(Br)cc1[N+](=O)[O-] 96424968 NMSUOUXBWNSHKI-UHFFFAOYSA-N 314.095 1.376 30 40 DDEB CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1C 9531773 XDYLEGTYJHUFFV-HEAIAJATSA-N 304.437 1.149 30 40 DDEB CC(=O)N1N=C(N)/C(=N/Nc2ccccc2C(F)(F)F)C1=O 16949033 FQTRTGPQGYHZKY-NVMNQCDNSA-N 313.239 1.134 30 40 DDEB COc1cc(C#N)ccc1O[C@@H](C)c1nc(N)nc(N(C)C)n1 8726406 JWDKUYBETWBGPF-VIFPVBQESA-N 314.349 1.540 30 40 DDEB C=CCNC(=O)[C@H](C)NC[C@H]1CCO[C@@H]1c1cnn(CC)c1 89305915 WQTVQOGSBHACCN-GUTXKFCHSA-N 306.410 1.261 30 40 DDEB CCOc1ccc(/N=C(\C)c2c(O)n(C)c(=O)n(C)c2=O)cc1 101161160 YBPRNFPFQONYTF-LICLKQGHSA-N 317.345 1.329 30 40 DDEB COc1ccc(N(C)CC(=O)N[C@](C)(C#N)C2CC2)cc1OC 58179343 QGIDQHFQTNWIRS-QGZVFWFLSA-N 317.389 1.948 30 40 DDEB CCC1CCC2(CC1)NC(=O)N(C/C(O)=N/c1ncn[nH]1)C2=O 45578653 HDZBQVGLYITWNH-UHFFFAOYSA-N 320.353 1.284 30 40 DDEB 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(O)cc1 409182568 MPIHLPMBQLXPQW-QXBYOOTQSA-N 308.337 1.779 30 40 DDEB N#Cc1cnn(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1N 8670213 SYNWDEPYOUYQGV-UHFFFAOYSA-N 312.358 1.503 30 40 DDEB aggregator C=CCNC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 225815606 ZWXCSDYOHMNVHY-UHFFFAOYSA-N 316.810 1.404 30 40 DDEB COC(=O)c1ccoc1CO/N=C(/N)c1ccccc1OC 83976065 VEXQLNBMJOHURV-UHFFFAOYSA-N 304.302 1.912 30 40 DDEB NC(=O)c1cncc(C#CC2(NC(=O)C3CC3)CCCCC2)c1 12337524 BBZQJLSLZYHTHE-UHFFFAOYSA-N 311.385 1.761 30 40 DDEB CN([C@@H]1CCCN(c2ncccc2C#N)C1)S(=O)(=O)C1CC1 2086889203 PVQIJLLDLRPVGQ-CYBMUJFWSA-N 320.418 1.346 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(N(C)C)cc1 545941 CWJHBCZAMNXFAF-AWEZNQCLSA-N 304.346 1.029 30 40 DDEB N#Cc1cccc(CNC[C@@H]([C@H]2CCOC2)N2CCOCC2)c1 30665528 VRMXLNCYXYJLAZ-ROUUACIJSA-N 315.417 1.385 30 40 DDEB CCS(=O)(=O)C[C@@H](C)N(C)c1snc(Cl)c1C#N 78256974 DKSKMTGJZBJPBM-SSDOTTSWSA-N 307.828 1.928 30 40 DDEB CC(=O)OCOC(=O)[C@@H]1CC(C)(C)N(OC(C)=O)C1(C)C 6563056 JWXPRPIQBHMWSU-NSHDSACASA-N 301.339 1.407 30 40 DDEB in-vitro CCc1ccc(C(=O)N[C@H](C#N)[C@@H]2CCOC2)cc1[N+](=O)[O-] 95405823 CMFYGOINIIDQOJ-CHWSQXEVSA-N 303.318 1.816 30 40 DDEB CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1C 9531771 XDYLEGTYJHUFFV-QNHQHOPMSA-N 304.437 1.149 30 40 DDEB N/C(=N/CC[C@H]1CCCO1)N1CCN(c2nccs2)CC1 71847224 UBJPFTKOTCVGIQ-GFCCVEGCSA-N 309.439 1.149 30 40 DDEB N#CCc1cccc(C(=O)N2CCCN(c3cccnn3)CC2)c1 70021586 LEGDBZXPWFDOAQ-UHFFFAOYSA-N 321.384 1.895 30 40 DDEB COCCC/N=C(/NCCCc1nc(C)no1)NC1CCCC1 75151843 GWUPPJPTIIEBPP-UHFFFAOYSA-N 323.441 1.825 30 40 DDEB CC/N=C(/NCCN1CCN(CC)CC1)NCc1ccccc1 75583157 BMWADXDETVVSNU-UHFFFAOYSA-N 317.481 1.379 30 40 DDEB O=C(O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 34857650 SSECXXKOQISENK-APSNUPSMSA-N 316.273 1.899 30 40 DDEB O=C(O)C[C@@H]1C(=O)N2CCSC2=C1C(=O)c1ccc(F)cc1 95920191 VUFFXUHEPRQACZ-JTQLQIEISA-N 321.329 1.900 30 40 DDEB C=C(C)CN1C(=O)[C@@H](C)S/C1=N/N=C1/SCC(=O)N1C 5573713 ZCGOKVIQOLSNEM-ZKNSFIRQSA-N 312.420 1.359 30 40 DDEB CN(C)c1cc(N2CCN(c3cccc(C#N)n3)CC2)ncn1 893184912 ZVUMXEOAWKVGSU-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB C[C@H](O)CN1CCN(CCOc2ccccc2C#N)C[C@H]1C 106840996 NQLMLVXRYWVBOH-CABCVRRESA-N 303.406 1.324 30 40 DDEB N#Cc1ccc(CNC(=O)N2CCC(CC(N)=O)CC2)cc1 46046015 GCHSENHXLNQRMX-UHFFFAOYSA-N 300.362 1.355 30 40 DDEB CS(=O)(=O)c1cccc(S(=O)(=O)/N=C(\O)C2CCC2)c1 48621013 PASZOFTWAIEXPZ-UHFFFAOYSA-N 317.388 1.535 30 40 DDEB C#CCN(CC#C)S(=O)(=O)c1c(C)nn(CC(C)C)c1C 96009942 CEXIGBUXPVOEQN-UHFFFAOYSA-N 307.419 1.413 30 40 DDEB C[C@@](C#N)(NC(=O)Cn1cc(C(F)(F)F)ccc1=O)C1CC1 5325066 BSZKOODTNBDUSJ-ZDUSSCGKSA-N 313.279 1.676 30 40 DDEB C#CCOc1cccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 112254361 CZHONAXCSQKUDW-BFCRHCBJSA-N 320.348 1.840 30 40 DDEB C[C@H]1CN(CCOc2ccc(C#N)cc2)C[C@H]1N1CCOCC1 241409078 NEKRUBZXDMHRFW-MAUKXSAKSA-N 315.417 1.590 30 40 DDEB C=CCN1C[C@@H](NC(C)=O)[C@H](c2ccccc2)[C@H]1C(=O)OCC 1087880270 DPNKZOZPEKJZQJ-IKGGRYGDSA-N 316.401 1.708 30 40 DDEB C[C@@H](C/N=C(/N)N1CCOCC1)c1nc(-c2ccccc2)no1 89595364 FTMCQNJMKZYODH-LBPRGKRZSA-N 315.377 1.487 30 40 DDEB O=c1cn[nH]c(=S)n1/N=C/c1cccc(Br)c1 149370 QUHJWGRNAUPJBE-WLRTZDKTSA-N 311.164 1.946 30 40 DDEB COC1=CC(=O)C[C@@H](C)[C@]12Oc1cc(OC)cc(O)c1C2=O 31168542 RFVMVHYMAGKNDK-BCTVWOGZSA-N 304.298 1.854 30 40 DDEB biogenic,in-vitro C=CCN[C@@H](CC(=O)Nc1ccccc1C(=O)OC)C(=O)O 5258536 SECVLRYVBXPSIC-LBPRGKRZSA-N 306.318 1.031 30 40 DDEB N#C[C@@H](C(=O)Nc1ccccn1)C(=O)[C@@H]1COc2ccccc2O1 104055877 OZKWXEUSFLRWDM-RISCZKNCSA-N 323.308 1.569 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2 2911300 QGOQLNLJMZZGDZ-IHIZVZIDSA-N 324.336 1.946 30 40 DDEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCCCO 12928687 RURCYMOGBSJUGE-SNVBAGLBSA-N 300.318 1.204 30 40 DDEB N#Cc1ccc(C(=O)NCCc2nnc3n2CCCCC3)cc1 14112394 RYIAHFJPZNIHQT-UHFFFAOYSA-N 309.373 1.849 30 40 DDEB N#Cc1ccc(N2CCC[C@@H](NC(=O)c3cc[nH]n3)C2)c(F)c1 68531176 VNIUSDYYYFXOIC-GFCCVEGCSA-N 313.336 1.819 30 40 DDEB C=CCn1c(S)n[n+]2c(N)c(C#N)c(-c3ccco3)c(C#N)c12 17173199 LTIUWMUNPWBGGJ-UHFFFAOYSA-O 323.361 1.682 30 40 DDEB C#CC[C@@H](NC(=O)c1ccc(-c2ccc(C)o2)s1)C(N)=O 97081432 VIQFVSKLWHCZSX-SNVBAGLBSA-N 302.355 1.924 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(CC)cc1 218335096 USVLZAOTLRBFIX-DZKIICNBSA-N 321.398 1.832 30 40 DDEB C/N=C(/NC)N[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1 97227443 FCDMGWBTFOAMBE-SNVBAGLBSA-N 316.327 1.959 30 40 DDEB CS(=O)(=O)N(CCOCC(F)(F)F)c1ccc(C#N)cc1 96501072 IENWHKRLQSSZTR-UHFFFAOYSA-N 322.308 1.903 30 40 DDEB C=CCNC(=O)Cn1nc(-c2cc(C)oc2C)cc(N)c1=O 12183702 FTEJVELWQJVUPP-UHFFFAOYSA-N 302.334 1.005 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C(\C)N[C@@H](C)c2ccccc2)C1=O 533515 JJYCENIBIIUMJN-CDZMIXDFSA-N 313.357 1.876 30 40 DDEB CC(C)=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C 187341 HUUUFWYRXAXWHK-UHFFFAOYSA-N 306.370 1.277 30 40 DDEB NNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1 4866517 BFKKEPHKHJCDST-UHFFFAOYSA-N 318.156 1.699 30 40 DDEB O=C(O)COc1ccccc1/C=N/n1cnc2ccccc2c1=O 21361624 PIWWPMISRAKGKO-DJKKODMXSA-N 323.308 1.742 30 40 DDEB Cc1cc(C)n(C(=O)CSc2nc(N)c(C#N)cc2C#N)n1 19816557 FHDQMKKXHZPVLV-UHFFFAOYSA-N 312.358 1.653 30 40 DDEB C#CCN1CCC(C(=O)NCC[S@@](=O)c2ccccc2)CC1 71893212 JJYNHIQDTKLGBJ-QFIPXVFZSA-N 318.442 1.256 30 40 DDEB CN(Cc1cc(C#N)ccc1F)CC1CCN(CCO)CC1 69898274 FXEJDNBUJJFSNP-UHFFFAOYSA-N 305.397 1.833 30 40 DDEB C=CCNC(=O)c1ccc(N2C(=O)c3cnncc3C2=O)cc1 408974718 CHBFBXYKGVFQIK-UHFFFAOYSA-N 308.297 1.193 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)NC[C@H]2CCCC[C@@H]2O)c1 77939761 VBXXEAPAPWLIQZ-HIFRSBDPSA-N 300.358 1.274 30 40 DDEB N#Cc1ccc(S(=O)(=O)CCN2CC[C@H](CCO)C2)cc1 81515376 DEVBKIXISIAZRU-CQSZACIVSA-N 308.403 1.036 30 40 DDEB C=CCn1c2c(ccc1=O)C[C@@H](NC(=O)c1ccnnc1)CC2 96189706 YEYKDCLAEYBTER-AWEZNQCLSA-N 310.357 1.112 30 40 DDEB Cn1cc(C[C@H]2[C@H](O)CCN2C(=O)c2ccc(C#N)cc2)cn1 96200184 PYJYLLSGNYASEQ-JKSUJKDBSA-N 310.357 1.110 30 40 DDEB C[C@@H](N)[C@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 70173624 QUKGIGREXDAKEE-DOMZBBRYSA-N 307.419 1.447 30 40 DDEB O=C1CN(c2cccc(Cl)c2)C(=O)CN1/N=C/c1ccc[nH]1 1611027 YXPVQECADHTHAA-QGMBQPNBSA-N 316.748 1.877 30 40 DDEB COc1cc(OC)c([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC 828152 MFXMJFVKGRZDLI-OAHLLOKOSA-N 320.345 1.929 30 40 DDEB N#Cc1ccc(N2C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C2)nc1 1888850025 RKGSLWGZQJWBSJ-HUUCEWRRSA-N 318.336 1.579 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)COC(=O)c1cccc(CC#N)c1 51537007 XJKYCKYUAOKKNY-ZDUSSCGKSA-N 313.357 1.918 30 40 DDEB C/N=C(/NCC(F)F)N1CC[C@H](N(C)C(=O)OC(C)(C)C)C1 97021534 BDEQIHGXIROTPL-JTQLQIEISA-N 320.384 1.768 30 40 DDEB N#Cc1c2n(c(=O)n(Cc3ccc(Cl)s3)c1=O)CCC2 44867828 MYJQTVSWRJNMQR-UHFFFAOYSA-N 307.762 1.591 30 40 DDEB C=CCNc1nc(N)c([N+](=O)[O-])c(N2C[C@H](C)O[C@@H](C)C2)n1 5156604 UADHNWWGTAQMAC-IUCAKERBSA-N 308.342 1.179 30 40 DDEB C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1Cc1nccn1C 69535527 OUHNFEGYIIJMGV-OAHLLOKOSA-N 309.417 1.998 30 40 DDEB CCC(=O)N1CC[C@@H](NCc2cc(C#N)n(C)c2C)[C@@H](C)C1 84718245 ZRRCVHFTWGAMHH-BLLLJJGKSA-N 302.422 1.942 30 40 DDEB COCc1ccccc1CNC(=O)Cn1cnc(C#N)c1C#N 126401535 IXFAUXGMIPYKBN-UHFFFAOYSA-N 309.329 1.089 30 40 DDEB Cc1nnc2n1C[C@@H](NC(=O)CCc1ccc(C#N)cc1)CC2 97198392 ZEPBIBUHEBRYKE-HNNXBMFYSA-N 309.373 1.522 30 40 DDEB CCOC(=O)COc1ccc(/C=C2\C(=O)ON=C2C)cc1OC 96193647 LOGFHSHCRAEPJG-GHXNOFRVSA-N 319.313 1.953 30 40 DDEB COc1ccc(C(N)=O)cc1NC(=O)CNc1ccc(C#N)cc1 69593654 KIYDNUBSBNZWBM-UHFFFAOYSA-N 324.340 1.716 30 40 DDEB CN(CC(=O)Nc1ccc2cn[nH]c2c1)c1ccc(C#N)cn1 68098378 GZLNRODQKNXZAH-UHFFFAOYSA-N 306.329 1.904 30 40 DDEB COCCn1cc(C(=O)c2cc(F)ccc2O)cc(C#N)c1=O 2650172 VZHOOWCPHABBJC-UHFFFAOYSA-N 316.288 1.442 30 40 DDEB Cn1c(NCc2nccc3ccccc23)c(C#N)c(=O)n(C)c1=O 24748827 OWFPGJLMAFWFKU-UHFFFAOYSA-N 321.340 1.116 30 40 DDEB C=CCN(CC(=O)N1CCNC(=O)C1)[C@@H]1CCc2ccccc21 71812718 UXVGVIIXPDYZMM-MRXNPFEDSA-N 313.401 1.120 30 40 DDEB O=C1CC[C@H](/C(O)=N/S(=O)(=O)c2ccc3c(c2)CCC3)N1 95458446 XQUSTLZSYUFGSR-GFCCVEGCSA-N 308.359 1.099 30 40 DDEB C=CCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC 225721382 JQPMHUKGDAYGIU-UHFFFAOYSA-N 312.416 1.937 30 40 DDEB C#CCCCNC(=O)c1cc(N2C[C@H](C)O[C@H](C)C2)ccn1 194769644 DZYBFLBIAHNMOK-OKILXGFUSA-N 301.390 1.838 30 40 DDEB N#Cc1ncn(CC(=O)N2CCC[C@H](C(F)(F)F)C2)c1C#N 97379954 IOCUZSGGBZNLNV-VIFPVBQESA-N 311.267 1.427 30 40 DDEB CN(C)c1cccc(/C(O)=N/S(=O)(=O)c2cnccn2)c1 330032681 QOZNUONKJXBSRN-UHFFFAOYSA-N 306.347 1.236 30 40 DDEB C=CCNC(=O)c1cc(C2(C)CCN(C(C)=O)CC2)nc(C)n1 257212032 CBPUUJBUSRSZMJ-UHFFFAOYSA-N 316.405 1.601 30 40 DDEB CCN(C(C)=O)c1cnc(/C=N/NC(N)=S)c2ccccc12 6384965 WUJQBTMYHQXKTJ-QGMBQPNBSA-N 315.402 1.775 30 40 DDEB COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc([N+](=O)[O-])c1O 32654957 JBHSXGPAMOENTD-MKMNVTDBSA-N 319.277 1.147 30 40 DDEB COc1cc(CC(=O)NC2(C#N)CCC2)cc(OC)c1OC 58391557 AEGCPNKBENHCKT-UHFFFAOYSA-N 304.346 1.817 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)CCNS(=O)(=O)c1ccccc1 58393966 ALGHUXIRAHWJBS-ZDUSSCGKSA-N 323.418 1.363 30 40 DDEB CC1(C)Oc2ccc3ccc(=O)oc3c2C/C1=N/NC(N)=S 32915939 JLNVHQKBLYOULF-BOPFTXTBSA-N 317.370 1.696 30 40 DDEB biogenic C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1csnn1)C2 96230005 RQGSJJJNWYVUBZ-OAHLLOKOSA-N 320.418 1.711 30 40 DDEB N/C(=N/CCc1coc(-c2ccc(F)cc2)n1)N1CCOCC1 252490954 LGEIVFOPRUVRBE-UHFFFAOYSA-N 318.352 1.670 30 40 DDEB CCn1cc(C#N)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 85346161 XMMBKRKUFABZIR-UHFFFAOYSA-N 314.364 1.784 30 40 DDEB Cc1cc(C#N)cc(NCCCCN2C[C@H](C)O[C@@H](C)C2)n1 585707119 ZXJKSZBPDNBYDL-GJZGRUSLSA-N 302.422 2.563 30 40 DDEB CN([C@H]1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 1888856849 MMQFAFOYNSYMEC-HNNXBMFYSA-N 319.430 1.557 30 40 DDEB C[C@H]1OC(=O)c2c(N)nc(I)c(C#N)c21 78547457 OVIQLWDGXMXGOM-GSVOUGTGSA-N 315.070 1.371 30 40 DDEB C=CCOc1ccc(C(=O)N2C[C@@H]3CN(CC)C[C@H](C2)O3)cc1 1565552852 YYZDDBRJNDTIEB-CALCHBBNSA-N 316.401 1.797 30 40 DDEB C=CCN(Cc1cccs1)C(=O)[C@@H](C)N1CC[C@H](C(N)=O)C1 52961456 DDMXHNAINQVLEY-OLZOCXBDSA-N 321.446 1.458 30 40 DDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)cc1)OC 813474 UFYPRWXVIHWJKR-AWEZNQCLSA-N 321.329 1.296 30 40 DDEB C=CCNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1 6876191 ZLJNFJBOQIDCJM-UHFFFAOYSA-N 316.313 1.889 30 40 DDEB C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)c1conc1C 107803885 YQHBUBVWVUOCRV-NWANDNLSSA-N 306.362 1.805 30 40 DDEB C#CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 72299916 MADHWMKHXYHHKP-LLVKDONJSA-N 313.400 1.325 30 40 DDEB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CCC#N 26719688 BVJJCURPEQGUCO-KRWDZBQOSA-N 323.400 1.876 30 40 DDEB Cc1nc(NC(=O)Cn2cccnc2=O)sc1SCC#N 58413727 OJESFYSUZMWESO-UHFFFAOYSA-N 321.387 1.263 30 40 DDEB C[C@@H](C#N)CN(C)C(=O)[C@@H]1CN(Cc2ccccc2)CCO1 84638214 ASZILQGNQLIAMU-HOCLYGCPSA-N 301.390 1.505 30 40 DDEB CSCC(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1 71794556 GKTPPLRWUUGNKI-CQSZACIVSA-N 307.394 1.898 30 40 DDEB Cn1ncc2c1CCC[C@@H]2Nc1ncnc2c1cnn2CCC#N 97200276 QBLOXHFGKVOSOT-ZDUSSCGKSA-N 322.376 1.963 30 40 DDEB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C#N)cc2)C1 25896238 IHDLGYHXGLFXJN-GFCCVEGCSA-N 307.375 1.168 30 40 DDEB CN(C)C(=O)[C@H]1CCCN1CCC(=O)Nc1sccc1C#N 22014207 DOMUUGGRKYOYDK-GFCCVEGCSA-N 320.418 1.501 30 40 DDEB Cc1cc(S(=O)(=O)Nc2ccc(C#N)cn2)ccc1[N+](=O)[O-] 174002392 CHVDKFGMOPYPHJ-UHFFFAOYSA-N 318.314 1.971 30 40 DDEB CC[C@@H](C)C(=O)NC/C(O)=N/S(=O)(=O)c1ccc(C)s1 78556457 ZDLCOVGFWPNIBZ-MRVPVSSYSA-N 318.420 1.864 30 40 DDEB Cc1ccc(O[C@@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)nn1 225425678 VKDSOZVEPRAYNP-OAHLLOKOSA-N 308.341 1.950 30 40 DDEB N#Cc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1C(F)(F)F 96459650 FEKAPNAFDWUADF-UHFFFAOYSA-N 317.252 1.496 30 40 DDEB Cn1c(Cn2cnc(Cl)c2Cl)nnc1SCC#N 2557582 ADLAABSTMQZDLT-UHFFFAOYSA-N 303.178 1.982 30 40 DDEB C[C@@H]1CCC[C@@H]2O[C@H]2C(=O)c2c(O)cc(O)cc2CC(=O)O1 34268488 BVDHPBILFRQGEC-JIYNIHLBSA-N 306.314 1.706 30 40 DDEB biogenic,in-vitro N#CC1(C(=O)N2CC[C@]3(C[C@@H]3C(=O)NC3CCC3)C2)CCCC1 1565543461 LLKBDTSDZIKRAD-KDOFPFPSSA-N 315.417 1.978 30 40 DDEB C=CCOC[C@@H]1C[C@H]2OCCN(C(=O)CN(C)C(C)C)[C@@H]2C1 1565554830 GSLUYMRDEPZJNT-ARFHVFGLSA-N 310.438 1.535 30 40 DDEB COC(=O)/C=C1/SC(N/N=C/c2ccccc2OC)=NC1=O 13785386 OOJXQKLWVNZMNH-YQQAFNMCSA-N 319.342 1.305 30 40 DDEB N#Cc1ccc(F)c(CNC(=O)NCCC(=O)N2CCCC2)c1 78939979 RRZVLKFYBSFDCE-UHFFFAOYSA-N 318.352 1.509 30 40 DDEB Cc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccc(N(C)C)cc1 4893575 IACRWHYPRLNGFK-UHFFFAOYSA-O 315.353 1.895 30 40 DDEB C=CCNC(=S)N/C=C(/C(C)=O)C(=O)Nc1ccccc1 104304608 KYWWMBVTVBBBMT-RAXLEYEMSA-N 303.387 1.748 30 40 DDEB NC(N)=Nc1nc(-c2cc3c4c(c2)CC(=O)N4CCC3)cs1 58637199 JWSHFWVHZPJTAA-UHFFFAOYSA-N 313.386 1.550 30 40 DDEB Cc1ccoc1C(=O)[C@@H](C#N)C(=O)CCn1cc([N+](=O)[O-])cn1 102734747 KILNJTQYNPSEOD-NSHDSACASA-N 316.273 1.675 30 40 DDEB CC(=O)N1CCC(NC(=O)COc2ccc(C#N)cc2)CC1 12855436 YPBSXTTUEFAENZ-UHFFFAOYSA-N 301.346 1.064 30 40 DDEB N#Cc1cccnc1NC[C@H]1CCN(CCC(=O)NC2CC2)C1 65531011 YKYMJMDJBDMVCW-CYBMUJFWSA-N 313.405 1.356 30 40 DDEB C=CCNS(=O)(=O)c1ccc(C(=O)NC2CCCC2)cc1 8328488 ADDFWEZKWFSECZ-UHFFFAOYSA-N 308.403 1.823 30 40 DDEB N#Cc1cn(C2CC2)c(=O)n(CCC(=O)Nc2ccccc2)c1=O 69530467 PGUKMKFWLNPQHY-UHFFFAOYSA-N 324.340 1.245 30 40 DDEB C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)NC(C)(C)C#N 95410136 ZOSNYPZFSNROLV-SNVBAGLBSA-N 312.366 1.654 30 40 DDEB C#CCOc1ccc(F)cc1NC(=O)N[C@H](C)Cn1cncn1 76081702 YHAPLMOLBHWNRW-LLVKDONJSA-N 317.324 1.639 30 40 DDEB CS(=O)(=O)N[C@@H]1CCCN(Cc2ccc(C#N)cc2F)C1 41622270 WZWIXGNXOWPUJA-CYBMUJFWSA-N 311.382 1.211 30 40 DDEB N#Cc1cccc(CN2C[C@H]3CN(c4ncccn4)C[C@H]3C2)c1 96182371 LJJDLHFBFWXDJE-CALCHBBNSA-N 305.385 1.916 30 40 DDEB C#Cc1cccc(N(Cc2cccs2)C(=O)Cn2cnnn2)c1 76830810 PQHOSPNKPJTMAY-UHFFFAOYSA-N 323.381 1.949 30 40 DDEB COc1cc(Br)c(/C=N/n2cnnc2)cc1OC 5357011 XRQXWJSZCXRGRB-PJQLUOCWSA-N 311.139 1.940 30 40 DDEB CN(CCCC(=O)OCC#N)S(=O)(=O)c1ccc(F)cc1 23046764 HOJSFWJQFJQGIR-UHFFFAOYSA-N 314.338 1.293 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccc(Cl)cc3)[C@]12C#N 103000731 CPZDYVHLGPNKQY-UBHSHLNASA-N 316.748 1.775 30 40 DDEB Cc1cc(C)c(C(=O)/C=C(\NCCO)C(F)(F)F)c(=O)[nH]1 8695039 ZQKFJTNXZRTHRV-POHAHGRESA-N 304.268 1.203 30 40 DDEB C[C@H](C(=O)N1CCCN(c2ncccc2C#N)CC1)n1cccn1 56353011 UIHIRBBMYBEALB-CQSZACIVSA-N 324.388 1.450 30 40 DDEB C[C@H](CC#N)NS(=O)(=O)c1ccc(OCC(F)F)cc1 96009890 DZQJPLYPFDFSGF-SECBINFHSA-N 304.318 1.911 30 40 DDEB Cc1nn(C/C(N)=N/O)c(=O)n1-c1ccc(C(C)(C)C)cc1 6925411 TXYGVHIKZNVQOV-UHFFFAOYSA-N 303.366 1.386 30 40 DDEB N#C[C@H](NC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])c1cnn(-c2ccccc2)c1 68400692 PDHYHHAPJVFKMF-RDBSUJKOSA-N 311.301 1.218 30 40 DDEB CN(C)C(=NCCNc1ncccc1C(F)(F)F)N(C)C 97001308 HWQAMMGBOZZFFW-UHFFFAOYSA-N 303.332 1.992 30 40 DDEB C[C@](C#N)(NC(=O)CN1CCC[C@H](c2ccn[nH]2)C1)C1CC1 72270616 KULQCUQASSTBJL-BLLLJJGKSA-N 301.394 1.398 30 40 DDEB CNC(=O)[C@H]1CN(c2ccc(C(F)(F)F)c(C#N)c2)CCO1 97145491 QQPMKCOQLCRODL-GFCCVEGCSA-N 313.279 1.528 30 40 DDEB Cc1ccc(S(=O)(=O)OC[C@@H]2CCCN2CC(=O)O)cc1 79390419 KRCFCWVRGXEZLO-LBPRGKRZSA-N 313.375 1.249 30 40 DDEB N#CCSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12 46046890 HGTLSZWKBSCKBP-UHFFFAOYSA-N 301.306 1.635 30 40 DDEB C[C@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C[C@@H](C)O1 265540673 NHISTAXFJIXZTM-BETUJISGSA-N 318.226 1.994 30 40 DDEB COCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1 69625943 KTIIGMIGNLMLJI-LBPRGKRZSA-N 305.359 1.045 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CNc1ccc(C(N)=O)c(F)c1 58406952 ZLMYGTATSBHPSF-HNNXBMFYSA-N 306.341 1.391 30 40 DDEB C[C@H](OC[C@H](O)Cn1cnc(C#N)n1)c1ccc(Cl)cc1 95974812 YXDYLJISTKGINP-GXFFZTMASA-N 306.753 1.942 30 40 DDEB Cc1cc(C)c(C#N)c(N2CCO[C@@H](C(=O)NC3CC3)C2)n1 1889068344 JHWYHGOFRHSQFQ-CQSZACIVSA-N 300.362 1.054 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)CC3(OC)CCC3)CC[C@@H]2C1 1565553172 MROKMSKODAHARA-HZPDHXFCSA-N 322.449 1.681 30 40 DDEB CCC(=O)NC1=C(Cl)C(=O)C(NC(=O)CC)=C(Cl)C1=O 1865671 KKSCCSVQHNQDBX-UHFFFAOYSA-N 319.144 1.091 30 40 DDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCC(CC(N)=O)CC1 53890119 HVSHVDUREYGFKX-LBPRGKRZSA-N 315.373 1.440 30 40 DDEB N#CCCCN1CCN(Cc2ccc3c(c2)OCCO3)CC1 58299505 RMHVYPOHYCNVRR-UHFFFAOYSA-N 301.390 1.879 30 40 DDEB CCOC(=O)N[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 48339911 UCQMUDDQNYYSOR-CQSZACIVSA-N 301.346 1.909 30 40 DDEB C#CCN(Cc1cccc(C)n1)C(=O)C(F)(F)C1(O)CCC1 95449856 QQYQYNHBXJKVQG-UHFFFAOYSA-N 308.328 1.902 30 40 DDEB CCOC(=O)C1=C(C)N/C(=C/c2ccc3c(c2)OCCO3)C1=O 4679370 JSRGUWNJDFZRKX-XYOKQWHBSA-N 315.325 1.808 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C\Nc2ccc(OC)cc2C)C1=O 5734827 UBURUZUUNQZPJQ-FMIVXFBMSA-N 315.329 1.564 30 40 DDEB C#CCNC(=O)[C@@H]1CSCN1C(=O)Nc1ccc(F)cc1 97124760 KPWFZKNRKAGBNB-LBPRGKRZSA-N 307.350 1.482 30 40 DDEB Cn1c(-c2ccccc2)nnc1[C@@H](C#N)C(=O)NCc1ccco1 89741265 AWMBMRFAGSAANB-CQSZACIVSA-N 321.340 1.999 30 40 DDEB C/N=C(/NCC[C@@H](C)OC)N1CCN(c2ccccc2O)CC1 75611895 AQWROOWTFIQCND-CQSZACIVSA-N 320.437 1.515 30 40 DDEB Cc1cc(F)cc2c(N3CCO[C@H](C(N)=O)C3)c(C#N)cnc12 76063343 DHUQSHFVOJTSNK-ZDUSSCGKSA-N 314.320 1.245 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@@H](C2)[C@H]2C=C[C@H]3O2)cc1F 428191330 WAXQGPYIFHINNK-QHSBEEBCSA-N 320.345 1.271 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C#N)C(=O)O 252516808 XACIZAREDWJOIQ-LOWVWBTDSA-N 313.762 1.835 30 40 DDEB N#Cc1cn(Cc2ccnc(OC3CCCC3)c2)c(=O)nc1O 69161903 SDCHKYFVICCYGQ-UHFFFAOYSA-N 312.329 1.585 30 40 DDEB Cc1cccc(S(=O)(=O)/N=C(\O)[C@@H]2CCN(C)C(=O)C2)c1 48511853 PDVFAOPBSPBRDO-LLVKDONJSA-N 310.375 1.509 30 40 DDEB N#Cc1c[nH]nc1NS(=O)(=O)c1ccc2c(c1)OCCCO2 84490229 DGSBWAKMWTXJOK-UHFFFAOYSA-N 320.330 1.243 30 40 DDEB CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 106111830 GFZPUWKGPNHWHD-UHFFFAOYSA-N 313.141 1.961 30 40 DDEB N#Cc1ccc(N2CCN(CC(=O)N3CCCCC3)CC2)nc1 28754147 SFVIYWAEEVFSAN-UHFFFAOYSA-N 313.405 1.088 30 40 DDEB N#Cc1c(-c2ccc3c(c2)OCO3)nnn1Cc1ccccn1 13227930 QIEMGOSIICPXNY-UHFFFAOYSA-N 305.297 1.989 30 40 DDEB CCN(CC)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1 67470221 ZRGUYAXOQFZSKY-UHFFFAOYSA-N 301.394 1.973 30 40 DDEB C=CCNC(=O)[C@H](C)Sc1nnnn1-c1cccc(C)c1 16766937 HRXWLJYUDHRYPN-NSHDSACASA-N 303.391 1.754 30 40 DDEB NC1=N/C(=N\NS(=O)(=O)c2ccccc2)c2ccccc21 70503732 ARPDPRCGRPVXPL-UHFFFAOYSA-N 300.343 1.046 30 40 DDEB CC1=NN(C(N)=S)C(=O)[C@@H]1[C@H](c1ccccc1)C(C#N)C#N 18143204 QGDSBAZTFOEGPW-QWHCGFSZSA-N 311.370 1.511 30 40 DDEB C/C(C[C@@H]1C[C@@H](COCC(C)C)OC1=O)=N\NC(N)=S 8830053 XKPAFYQXOQSFOP-JDTFSJQSSA-N 301.412 1.190 30 40 DDEB C/N=C(\N[C@@H]1CCN(C(=O)c2ccccc2)C1)N[C@@H]1C[C@H]1C 97021998 LSNWBMMHBOPINR-BPLDGKMQSA-N 300.406 1.475 30 40 DDEB C=C(C)CN1C(=O)[C@@H](C)S/C1=N\N=C1\SCC(=O)N1C 38799212 ZCGOKVIQOLSNEM-IJMDIREFSA-N 312.420 1.359 30 40 DDEB CN(C)C(=O)CN/C(=N/C[C@H]1CCCCO1)N1CCC(C)(C)C1 97377131 DTOLLLOVTXMCEF-CQSZACIVSA-N 324.469 1.321 30 40 DDEB C=CCO[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 96134018 PQHYSJMFQGBGGD-ZDUSSCGKSA-N 320.364 1.701 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCC(c2cn[nH]c2)CC1 97202952 GLLULWXTAGXNGW-MRXNPFEDSA-N 303.410 1.644 30 40 DDEB C=CCNC(=O)N1CCC(COc2ccc3nccn3n2)CC1 1888863611 ZUQHCYPPZCVWQI-UHFFFAOYSA-N 315.377 1.716 30 40 DDEB COc1cnc(O[C@@H]2CCN(c3nc(C)ccc3C#N)C2)nc1 2087127128 JNIVHQBRPDKAPI-CYBMUJFWSA-N 311.345 1.718 30 40 DDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc([N+](=O)[O-])c1 4957602 PGNBFUKKUAHISU-CYBMUJFWSA-N 320.301 1.526 30 40 DDEB CNC(=O)CN1CCC(CN(C)c2ccc(F)cc2C#N)CC1 78296170 YVJCTKGOQZXEFC-UHFFFAOYSA-N 318.396 1.592 30 40 DDEB C=CCn1c(=O)c2ccccc2n(CC(=O)N(CC)CC)c1=O 51316011 YMPNOFHLOHNVGA-UHFFFAOYSA-N 315.373 1.218 30 40 DDEB C[C@@]1(c2ccccn2)NC(=O)N(Cc2ccccc2C#N)C1=O 57847453 LLFXKNURSRIAJM-KRWDZBQOSA-N 306.325 1.920 30 40 DDEB CSc1nc(C)c(CCC(=O)N(CC#N)CC#N)c(C)n1 58194345 DMLGMAAKXUOWPM-UHFFFAOYSA-N 303.391 1.624 30 40 DDEB N#CCN(C(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C1CC1 58289932 GZYXJUNPZAUTHL-UHFFFAOYSA-N 314.313 1.811 30 40 DDEB COc1ccc(Cn2cnc(C#N)n2)c(Br)c1OC 48628454 GHSZETQTNHKIPC-UHFFFAOYSA-N 323.150 1.978 30 40 DDEB Cc1ccncc1NS(=O)(=O)c1ccccc1C#CCN 71414808 SIQGAOVXAKSIGO-UHFFFAOYSA-N 301.371 1.501 30 40 DDEB C=CCNC(=S)N/N=C\c1cc(OCC)c(O)c([N+](=O)[O-])c1 19793745 DJVQTSULYOLUNP-NVNXTCNLSA-N 324.362 1.683 30 40 DDEB CN1CCC(C#N)(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1 71882365 KQPIZFAYUQBNKA-VOTSOKGWSA-N 314.345 1.712 30 40 DDEB C=CCCOCC(=O)N1CCN(c2nc(C)cc(OC)n2)CC1 69818806 CHLZVQUNCYAPQS-UHFFFAOYSA-N 320.393 1.035 30 40 DDEB C#CCNC(=O)c1ccc(=O)n(Cc2csc([N+](=O)[O-])c2)c1 71915135 VUZFZFORGXXGTJ-UHFFFAOYSA-N 317.326 1.229 30 40 DDEB Cc1nc(NC2=NCN(CCS)CN2)nc2c(C)cccc12 20634328 STIQUGZURVJXSU-UHFFFAOYSA-N 316.434 1.765 30 40 DDEB N#Cc1cc(NC(=O)c2cc[nH]n2)ccc1N1CCC(O)CC1 96441046 FIRUWNDGRQSGPP-UHFFFAOYSA-N 311.345 1.495 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C/c2cn(C)c3ccccc23)C1=O 501522 IAXGSIFRYOSCTE-LCYFTJDESA-N 309.325 1.826 30 40 DDEB Cn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCC2 3323675 MDEYYKUPHNZVIE-UHFFFAOYSA-N 320.403 1.363 30 40 DDEB N#Cc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1 12910106 USCVLIMARGEOKN-UHFFFAOYSA-N 309.325 1.749 30 40 DDEB CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1C(C)C 6881161 LRBXNYIMIUJQQO-XDJHFCHBSA-N 321.340 1.549 30 40 DDEB CC1=NN(C(N)=S)C(=O)/C1=N/Nc1ccc(C)c([N+](=O)[O-])c1 18143297 AYCASPFFQCPCLY-XNTDXEJSSA-N 320.334 1.133 30 40 DDEB O=[N+]([O-])c1cc(/C=N\NC2=CS(=O)(=O)C=C2)ccc1Cl 31666984 DBSDIEBKPOPIFV-MLPAPPSSSA-N 313.722 1.955 30 40 DDEB C#CCNC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 42687787 WDBCTIVJUDFMDB-JTQLQIEISA-N 321.174 1.551 30 40 DDEB CC(C)S(=O)(=O)/N=C(\O)[C@H]1CCCN(C(=O)C2CC2)C1 78556567 GCXCMFCVOHMDBE-NSHDSACASA-N 302.396 1.330 30 40 DDEB COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccc(C#N)c1 96186229 HBSHPMBWIKRHDD-IAGOWNOFSA-N 313.401 1.770 30 40 DDEB N#Cc1ccc(OC2CN(C(=O)[C@H]3CCCc4c[nH]nc43)C2)cc1 585139924 IDKVFONPSZZYLA-INIZCTEOSA-N 322.368 1.991 30 40 DDEB Cn1c(CNS(=O)(=O)CCCCC#N)nc2cc(F)ccc21 95400907 OPJBIJUUXFERNE-UHFFFAOYSA-N 324.381 1.826 30 40 DDEB C=CCN1CCC[C@]12CCCN(C(=O)c1cc(OC)no1)C2 1614940882 YMLUBKLBTWHALM-INIZCTEOSA-N 305.378 1.940 30 40 DDEB N#Cc1cccc(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c1 77897585 HNMBEYURSASTKD-UHFFFAOYSA-N 321.262 1.825 30 40 DDEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)c1=O 2353163 XCGMQIFSFYMNLA-UHFFFAOYSA-N 318.292 1.522 30 40 DDEB CCCCCCCCn1c(NC)nc2c1c(=O)[nH]c(=O)n2C 8386821 CUZCPKZCTHTJGV-UHFFFAOYSA-N 307.398 1.826 30 40 DDEB Cc1cc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)no1 75123392 RCYKOCVQYSEUQO-UHFFFAOYSA-N 314.345 1.409 30 40 DDEB COC(=O)C(=NO)c1ccc(Br)cc1[N+](=O)[O-] 1530513572 DBFMDFCETKWFBB-UHFFFAOYSA-N 303.068 1.709 30 40 DDEB Cn1cc(C(=O)OC[C@@H](C#N)Cc2cccs2)ccc1=O 89296301 VXSKCZBXQLUOJU-LLVKDONJSA-N 302.355 1.986 30 40 DDEB COc1cc(C(=O)NO)c(Br)c(OC)c1OC 5008987 VPIKDVWEROZPEX-UHFFFAOYSA-N 306.112 1.594 30 40 DDEB CSc1nc(C2CC2)cc(C(=O)N2CCNC(=O)C2)c1C#N 23178003 ACHNLJWYRQGFDO-UHFFFAOYSA-N 316.386 1.125 30 40 DDEB C[C@H](Sc1nc(N)cc(N)n1)C(=O)Nc1ccccc1C#N 8488059 YKFRLBLKXXBNIN-QMMMGPOBSA-N 314.374 1.632 30 40 DDEB CC(=O)NS(=O)(=O)c1ccc(/N=C\c2ccccc2O)cc1 104169918 MLJWRQPZMOWUSA-YBEGLDIGSA-N 318.354 1.968 30 40 DDEB C=CCNC(=S)N/C=C1\C(=O)N(c2ccccc2)N=C1C 104305337 HLRNHGDWPDZGCH-RAXLEYEMSA-N 300.387 1.943 30 40 DDEB C=CCn1nnc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1 10010763 DIXIOXJNRSOMRQ-UHFFFAOYSA-N 308.685 1.673 30 40 DDEB CCN1CCC(N(C)S(=O)(=O)c2cccc(C#N)c2)CC1 29455320 FHWSSKFEJWNAQN-UHFFFAOYSA-N 307.419 1.663 30 40 DDEB O=C1/C(=C/c2ccc(O)c(O)c2)NS(=O)(=O)c2ccccc21 9421805 FZHSCMBNWMEBKE-XFFZJAGNSA-N 317.322 1.614 30 40 DDEB C=CCNC(=O)[C@H](C)N1CCC(CN2C[C@H](C)O[C@@H](C)C2)CC1 69451253 WTACTJNJMKXHHB-JYJNAYRXSA-N 323.481 1.498 30 40 DDEB C=CCOC[C@@H]1CN(Cc2scnc2C)Cc2nnn(C)c21 306137434 QWFLLACMRIHGNM-LBPRGKRZSA-N 319.434 1.882 30 40 DDEB Cc1cc(C#N)ccc1S(=O)(=O)NCCCn1ccnc1C 71920973 SZLWPCPVNBEBQJ-UHFFFAOYSA-N 318.402 1.740 30 40 DDEB C=CCNC(=O)c1ccc(N2CCC[C@H]2C(=O)N(C)C)nc1 89310373 FLDGFELKXFBQHC-ZDUSSCGKSA-N 302.378 1.054 30 40 DDEB NC(=O)COc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2O)cc1 408905064 SOWADFPGLCDKDB-CAOOACKPSA-N 315.285 1.915 30 40 DDEB C#Cc1cccc(N(Cc2nc(N)nc(N(C)C)n2)C(C)C)c1 83170646 FNCBSDAQPBQPSM-UHFFFAOYSA-N 310.405 1.916 30 40 DDEB Cn1nnc([C@@H](O)C/N=C\c2ccc(Br)cc2)n1 5670098 KXINNRZUBJUMGV-MBGMWABPSA-N 310.155 1.125 30 40 DDEB COC(=O)/C=C1/SC(N/N=C/c2ccc(Cl)cc2)=NC1=O 501507 XFVSULLQABBGSH-NNGXMHFZSA-N 323.761 1.950 30 40 DDEB Cc1cccc(N2CCN(CCC/N=C(\N)N(C)C)CC2)c1 170904399 BCHQLQMHMFDDJQ-UHFFFAOYSA-N 303.454 1.383 30 40 DDEB CC1(C)[C@]2(C)CC[C@]1(C(=O)N(CCC#N)CCC#N)OC2=O 100260148 FQMIYILVTRWRNS-HZPDHXFCSA-N 303.362 1.764 30 40 DDEB C[C@H](C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)n1ccnc1 44818880 QEBNZOSQKRNEIK-OAHLLOKOSA-N 323.400 1.660 30 40 DDEB C=CCn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21 11689633 KBQXWFCXALUXCJ-UHFFFAOYSA-N 322.386 1.955 30 40 DDEB O=C(N/C(=N/c1ccccc1)N1CCOCC1)C(F)(F)F 28629247 XJLXDOIENPTVRK-UHFFFAOYSA-N 301.268 1.685 30 40 DDEB N#CC1(NC(=O)CN2CCC(c3cn[nH]c3)CC2)CCCCC1 65474375 RNQDYYNTPXIPBI-UHFFFAOYSA-N 315.421 1.932 30 40 DDEB N#Cc1ccc(NC[C@H]2CCN(Cc3nnnn3C3CC3)C2)nc1 65474840 JPHGFKPYLMDKKG-CYBMUJFWSA-N 324.392 1.209 30 40 DDEB C=CCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C 14237172 VVWBIKGYMQCXAV-AWEZNQCLSA-N 310.419 1.600 30 40 DDEB C[C@]1(C2CC2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O 7044064 TXOIDPPRFUQEEF-OAHLLOKOSA-N 318.377 1.050 30 40 DDEB C[C@@H](O)CN1CCN(CCOc2cccc(C#N)c2)C[C@H]1C 71864574 XDRGMPHTRPASAJ-HUUCEWRRSA-N 303.406 1.324 30 40 DDEB CN1CCCN(C(=O)CSCc2ccc(C#N)cc2)CC1 97364289 QYGJFWBTZLRGFO-UHFFFAOYSA-N 303.431 1.956 30 40 DDEB CCn1nccc1[C@H]1[C@@H]2C(=O)CC(C)(C)C[C@H]2O[C@@H](N)[C@H]1C#N 408717925 ORUPQIJSFDJERM-YRSMIWHRSA-N 316.405 1.815 30 40 DDEB C=CCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccc(Cl)cc1 72241449 KLNLQTSGYIIZOG-UONOGXRCSA-N 308.765 1.541 30 40 DDEB CCN1C[C@H](C)[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1 76058622 LFQGHGLJGNLDIP-SWLSCSKDSA-N 307.419 1.318 30 40 DDEB N#Cc1cc(CN2CC[C@H](CN3CCOCC3)C2)ccc1F 95965456 MQANTRUJUVLTAB-OAHLLOKOSA-N 303.381 1.851 30 40 DDEB COC(=O)C1=C(C)N/C(=C/c2ccc(OC)cc2OC)C1=O 16606334 VLHAXOWMMBVLRO-KPKJPENVSA-N 303.314 1.664 30 40 DDEB N#C/C(=N/Nc1ccc(I)cc1)C(N)=O 358166 JUWCIAUBUJGMPL-ZSOIEALJSA-N 314.086 1.068 30 40 DDEB N#CC1(NC(=O)CN2CCn3ccnc3C2)CCCCCC1 97201179 XNMHPVKLJMOPJK-UHFFFAOYSA-N 301.394 1.431 30 40 DDEB Cc1cc(=O)[nH]c(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n1 12602422 ZZUULYGIQPWWJA-LHHJGKSTSA-N 317.261 1.161 30 40 DDEB CC(C)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 12931273 HIQBJEDLIHLASU-UHFFFAOYSA-N 309.391 1.752 30 40 DDEB COCCN/C(=N/C1CC1)NC[C@H](C)Cn1nc(C)cc1C 71804058 TXHJMOXHOQJHCV-LBPRGKRZSA-N 307.442 1.480 30 40 DDEB N#Cc1ccc(N2CCN(Cc3nnsc3Cl)CC2)nc1 71821784 DLXJSFVIUSRKRO-UHFFFAOYSA-N 320.809 1.780 30 40 DDEB C[C@@H](O)CC(C)(C)CNS(=O)(=O)c1ccc(F)cc1C#N 97086326 KIKFDMAKVRLHSX-SNVBAGLBSA-N 314.382 1.773 30 40 DDEB C=C(C)C(=O)OCC(=O)O[C@@H]1[C@H]2C[C@H]3C[C@@H](C2)C(=O)O[C@H]1C3 2362803874 XRWQJHXVAMHQAY-CUOUOBHDSA-N 308.330 1.379 30 40 DDEB N#CCC(=O)NC[C@H](O)COc1ccccc1Br 184836573 CPETZOGQKLKITE-VIFPVBQESA-N 313.151 1.219 30 40 DDEB CCO[C@H]1C[C@@H]1/C(O)=N/S(=O)(=O)Cc1ccccc1C#N 69550150 DWSKIWNZVITAFA-STQMWFEESA-N 308.359 1.770 30 40 DDEB C#CCOC(=O)c1cc(NC)ccc1N1CCN(CC)CC1 226278140 GRDVOPNUIQTLOL-UHFFFAOYSA-N 301.390 1.660 30 40 DDEB CC(C)c1nnc([C@H]2COCCN2C(=O)c2cc(C#N)c[nH]2)o1 331583292 JXJNEYDSWXGDFH-GFCCVEGCSA-N 315.333 1.606 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(F)cc3)[C@@]12C#N 19875094 IQIFVAFWCNUUBH-MRVWCRGKSA-N 300.293 1.260 30 40 DDEB C[C@@H]1CCc2c(sc(NC(=O)CNCCN(C)C)c2C#N)C1 22039616 RXBUCVNSYVNIQH-LLVKDONJSA-N 320.462 1.834 30 40 DDEB CN(Cc1cccc(C#N)c1)c1cc(N2CCC[C@H]2CO)ncn1 106905873 NHTQHFPNZMNLEO-INIZCTEOSA-N 323.400 1.946 30 40 DDEB C[C@@H]1Oc2ccccc2N(CCC(=O)N(C)C[C@@H](C)C#N)C1=O 58208664 HUTKWSYTQBCSKM-STQMWFEESA-N 315.373 1.809 30 40 DDEB C[C@H](C#N)CN(C)C(=O)CCNC(=O)c1ccc(F)cc1F 45852136 QDKBQTJGBZCZDI-SNVBAGLBSA-N 309.316 1.703 30 40 DDEB CNC(=O)C1CCN(CC(=O)Nc2oc(C)c(C)c2C#N)CC1 65541029 NWSDEOXAJXXRJA-UHFFFAOYSA-N 318.377 1.165 30 40 DDEB C=CCOc1ccc(C(=O)N[C@H]2CCN(C(C)=O)C2)cc1OC 84718296 BEMLOGIIVUFITA-AWEZNQCLSA-N 318.373 1.611 30 40 DDEB COC(=O)CCCN1CCN([C@@H](C#N)c2ccccc2)CC1 88524087 SJJYWOJGWRHUAP-INIZCTEOSA-N 301.390 1.822 30 40 DDEB C#CCNC(=O)C(=O)Nc1ccc(OCC(F)(F)F)c(C)c1 76018641 IKUOQVCHGHXTCN-UHFFFAOYSA-N 314.263 1.624 30 40 DDEB CC(C)N(C(=O)Cn1c(N)nc(C#N)c1C#N)c1ccccc1 193063355 RDQZLCUJJKEPFJ-UHFFFAOYSA-N 308.345 1.650 30 40 DDEB C[C@H](N)[C@H]1CCCCN1S(=O)(=O)Cc1cccc(C#N)c1 63194139 HMLXZYDZLBYESF-SWLSCSKDSA-N 307.419 1.590 30 40 DDEB C#CCCOCCOCCOC(=O)C(C)(C)Br 1570009249 YJSWBAVBOSTQFA-UHFFFAOYSA-N 307.184 1.760 30 40 DDEB CCCCN1CNC(=NS(=O)(=O)c2ccc(C)cc2)NC1 19329636 JMQYIYAVDICGIA-UHFFFAOYSA-N 310.423 1.250 30 40 DDEB Cc1cnc(CN(C)[C@H]2CCN(C[C@@H](C#N)CCC#N)C2)o1 107355033 QCMIAXFOTQXRTQ-CABCVRRESA-N 301.394 1.933 30 40 DDEB C#CCNC(=O)[C@H](C)Sc1nc(O)c2cc(F)ccc2n1 58304813 VUZJRWBYGAQZCH-QMMMGPOBSA-N 305.334 1.705 30 40 DDEB CO/N=C/C(C(=O)Nc1cccnc1)C(=O)Nc1cccnc1 4002234 HLBYDJONNCUYHJ-VCHYOVAHSA-N 313.317 1.302 30 40 DDEB N#CCCn1cc(C(=O)N2CCOCC2)c(-c2ccccc2)n1 4510908 VAUVOWUJOXSUNR-UHFFFAOYSA-N 310.357 1.936 30 40 DDEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccco1 5494714 ITMSRIKUJCXGHX-RIYZIHGNSA-N 324.318 1.671 30 40 DDEB C[C@H](/N=C(/NCCCCC#N)NC[C@@H]1CCCO1)[C@@H]1CCCO1 71905212 MYDGSBNRFCRPMH-JYJNAYRXSA-N 322.453 1.962 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1cccc(C(C)=O)c1 69350312 QGHLUIRZKUOBHS-UHFFFAOYSA-N 310.375 1.440 30 40 DDEB C#CCNC(=O)N1CCN([C@@H](C)c2cccc(OC)c2)CC1 69705803 DWLOZKCLZOXDDS-AWEZNQCLSA-N 301.390 1.717 30 40 DDEB C=CCN1/C(=N\C(=O)[C@@H](C)CC)S[C@H]2CS(=O)(=O)C[C@H]21 36638589 WTYVRUOYXSDSLS-VUQRLBRLSA-N 316.448 1.316 30 40 DDEB N#Cc1cccc(S(=O)(=O)CCn2cnc([N+](=O)[O-])c2)c1 95435857 BKSXSLUZNCPZMR-UHFFFAOYSA-N 306.303 1.137 30 40 DDEB CCOc1ccc(NC(=O)Cn2cnc(C#N)n2)cc1OCC 14143624 SEHYMAOBWGTKBA-UHFFFAOYSA-N 315.333 1.586 30 40 DDEB C=CCNC(=O)N1C[C@@H]2CCC[C@]2(COc2ncc(F)cn2)C1 1888870120 YDTKMQWXYYULHN-BLLLJJGKSA-N 320.368 1.992 30 40 DDEB N#Cc1ccc(N2CC[C@H](COc3ccc4nccn4n3)C2)cn1 2087035485 IXNSAZJLIKMUCC-ZDUSSCGKSA-N 320.356 1.901 30 40 DDEB CN(c1nc2ccccc2o1)C1CN(c2nccnc2C#N)C1 1775973388 HWABAHZBIAKQGC-UHFFFAOYSA-N 306.329 1.814 30 40 DDEB Cc1ccn2cc(C(=O)NCCNc3ncccc3C#N)nc2c1 47252518 RWXDQCGCNDADKE-UHFFFAOYSA-N 320.356 1.751 30 40 DDEB C[C@@H](C#N)CN(C)[C@@H](C(=O)N1CCOCC1)c1ccccc1 106830478 VEOXXHYTJXEWTP-GOEBONIOSA-N 301.390 1.678 30 40 DDEB O=C1NC(=S)NC(=O)C1=NNc1ccc(C(F)(F)F)cc1 107896758 BPKXOSPZZCMKNA-UHFFFAOYSA-N 316.264 1.004 30 40 DDEB CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2sccc2C#N)C1 3420767 FWDOKFSSHFMHEN-GFCCVEGCSA-N 321.402 1.833 30 40 DDEB C[C@@](C#N)(NC(=O)CSc1nnc2n1CCCCC2)C1CC1 6097946 AHWDIRVYWCSQTP-HNNXBMFYSA-N 319.434 1.905 30 40 DDEB C[C@@H](C#N)CN(C)CC(=O)N1CCO[C@H](c2ccc(F)cc2)C1 65537698 XQVJNQVRLMVHEZ-BBRMVZONSA-N 319.380 1.817 30 40 DDEB Cc1nn(-c2ccccc2)c(C)c1NC(=O)Cn1cnc(C#N)n1 14143667 VQNRCSRVXRWQCE-UHFFFAOYSA-N 321.344 1.591 30 40 DDEB C=CCNc1ncc(C(=O)Nc2cnc(N(C)C)nc2)s1 95434896 KDMWNJDAZORXSM-UHFFFAOYSA-N 304.379 1.849 30 40 DDEB Cc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccnc3)C2=O)cc1 408526440 ATOMEBCQZFHKEL-CQSZACIVSA-N 322.324 1.992 30 40 DDEB O=c1[nH]nc(N/N=C\c2ccccc2)n1/N=C\c1ccccc1 31728856 PCIMBJDKKMXNCX-WHYMJUELSA-N 306.329 1.900 30 40 DDEB N#Cc1ccc(N2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)nc1 96483626 OXUUOPAZTQNADO-GFCCVEGCSA-N 310.317 1.947 30 40 DDEB N#Cc1ccnc(N2CC[C@H](COc3ccc(C4CC4)nn3)C2)n1 1888844511 BYYIEENAALSDFE-LBPRGKRZSA-N 322.372 1.921 30 40 DDEB CCOc1ccc(N/N=C2\C(=O)N(C(N)=S)N=C2C)cc1 100008679 PSLNHQZKAWDNIU-WJDWOHSUSA-N 305.363 1.315 30 40 DDEB CCn1nc(C)c([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)c1C 28296216 SFEAFEOLOOJKJM-AWEZNQCLSA-N 300.366 1.989 30 40 DDEB COC(=O)c1c(C)[nH]c(C(=O)N(CCC#N)CCC#N)c1C 58282903 FBMIIXNPKFERAW-UHFFFAOYSA-N 302.334 1.688 30 40 DDEB CS(=O)(=O)N1CCC(CNc2ccc(C#N)cc2F)CC1 58323756 MDNKFARBRYIIOP-UHFFFAOYSA-N 311.382 1.781 30 40 DDEB C=CCNC(=O)[C@H](C)N1CCN(c2ccc(C#N)cc2F)CC1 58332019 KPEVOHGNNNUCGC-ZDUSSCGKSA-N 316.380 1.510 30 40 DDEB Cc1cc(CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)no1 9051600 BSYDIFWXAMFGTJ-INIZCTEOSA-N 310.313 1.822 30 40 DDEB C#CCn1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c2ccccc21 408908031 ALZLZOAOCBBPFC-UKTHLTGXSA-N 323.377 1.531 30 40 DDEB C=CCSc1nnc(-c2cnn(-c3ccccc3)c2N)n1N 19897487 VFNKQUZHNIGKFG-UHFFFAOYSA-N 313.390 1.705 30 40 DDEB C=C(C)CN(CC)S(=O)(=O)c1cccc(-c2nnnn2C)c1 96427612 CMVKVGBDMFJARK-UHFFFAOYSA-N 321.406 1.464 30 40 DDEB Cc1cnn(C[C@H](C)NCC(=O)Nc2oc(C)c(C)c2C#N)c1 69632819 TUOMZSCAJDNTKM-NSHDSACASA-N 315.377 1.890 30 40 DDEB CCOC(=O)CCC(=O)Nc1nnc(-c2cccc(C#N)c2)o1 70719407 HEBRWIPRFTZOCJ-UHFFFAOYSA-N 314.301 1.890 30 40 DDEB CCOC[C@@H]1CN(C(=O)NCc2ccc(C#N)c(F)c2)CCO1 527996104 OHFFEIYHFWNWTL-AWEZNQCLSA-N 321.352 1.644 30 40 DDEB CNC(=NC[C@H](c1cccc(Cl)c1)N1CCOCC1)NC 195529884 VVFZNHURQHSVSH-CQSZACIVSA-N 310.829 1.508 30 40 DDEB C=CCN1CCN(C(=O)C2CCOCC2)Cc2cccnc21 96198902 LKVXHSDUHNLDJJ-UHFFFAOYSA-N 301.390 1.843 30 40 DDEB COc1ccc(/C=C2/N=C(N3CCOCC3)SC2=O)cc1 5017385 SCXCQYXXMSZWIW-JLHYYAGUSA-N 304.371 1.998 30 40 DDEB N#Cc1ccc(S(=O)(=O)NCCCn2cccn2)cc1Cl 40528104 XCJLTTCRVPEGEZ-UHFFFAOYSA-N 324.793 1.777 30 40 DDEB O=C(Nc1nc(C/C(O)=N/c2ncn[nH]2)cs1)c1ccco1 23142215 AVUWMOKSOYWFJJ-UHFFFAOYSA-N 318.318 1.937 30 40 DDEB COc1cccc(S(=O)(=O)/N=C(\O)CCn2cc(C)cn2)c1 58188016 AHNREWVUDOSMHW-UHFFFAOYSA-N 323.374 1.936 30 40 DDEB CCOc1cc(C#N)ccc1OCC(=O)N1CCO[C@H](C)C1 10906352 CIEYSDIDBLTUTG-GFCCVEGCSA-N 304.346 1.583 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1C[C@@H](C)OC[C@@H]1C 45449806 ZZSDSLMMWPTEHE-QWHCGFSZSA-N 318.421 1.982 30 40 DDEB CCN(CC(=O)NCC#Cc1ccccc1)C[C@H]1CCCO1 95397375 VAPYZSUWBWKVQQ-QGZVFWFLSA-N 300.402 1.655 30 40 DDEB N#Cc1ccccc1OCC(=O)N1CCN(c2ccccn2)CC1 7989640 JZZVLHFXGAJPTI-UHFFFAOYSA-N 322.368 1.681 30 40 DDEB C=CCN(CC=C)C(=O)CN1CCCN(C(=O)C(C)C)CC1 69443945 NPHQMRISRCRNHS-UHFFFAOYSA-N 307.438 1.377 30 40 DDEB C[C@H]1CN(c2nc3c(cc2C#N)CCCC3)CCS1(=O)=O 97142357 HGOZYOXHGPNAJV-NSHDSACASA-N 305.403 1.455 30 40 DDEB C=CCNC(=O)[C@H](C)NC[C@@H]1CCO[C@H]1c1cnn(CC)c1 89305912 WQTVQOGSBHACCN-KCQAQPDRSA-N 306.410 1.261 30 40 DDEB CCn1nc(C)c([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)c1C 28296214 SFEAFEOLOOJKJM-CQSZACIVSA-N 300.366 1.989 30 40 DDEB C#CCOc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409406939 RTQZAYGOVRLUFC-MGBSGCIJSA-N 320.348 1.840 30 40 DDEB N#Cc1cncc(NCC(=O)N[C@H]2CCOc3ccccc32)n1 569682742 FUAGZGZKMZFMTH-ZDUSSCGKSA-N 309.329 1.400 30 40 DDEB C#CCn1cc(CN(C)[C@@H]2CCc3ccccc3NC2=O)cn1 225399189 SXJARAJMQFWHHU-QGZVFWFLSA-N 308.385 1.902 30 40 DDEB CCN1CCN(c2c(N)cc(C#N)n2C[C@@H]2CCCO2)CC1 225869716 DCHNXYATJXIXLS-AWEZNQCLSA-N 303.410 1.263 30 40 DDEB C[C@H]1CN(C[C@@H]2CCCN2c2ccc(C#N)nn2)C[C@@H](C)O1 160492200 XTDACOAFDRCFFX-GUTXKFCHSA-N 301.394 1.426 30 40 DDEB CCN(CC(=O)N(C)CCC#N)Cc1cccc([N+](=O)[O-])c1 30967601 RVMALQZXHRUZCO-UHFFFAOYSA-N 304.350 1.789 30 40 DDEB C#CCNC(=O)CCNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 58442028 IKDCUVWGRDIGPX-UHFFFAOYSA-N 323.396 1.916 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1C[C@H](C)OC[C@H]1C 45449807 ZZSDSLMMWPTEHE-OLZOCXBDSA-N 318.421 1.982 30 40 DDEB C[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 6602502 CHQNGKMQQLDZFJ-LDYMZIIASA-N 303.274 1.604 30 40 DDEB C=CCn1c(=O)n(CC=C)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21 4714175 WMJFEWIOIBFFCM-UHFFFAOYSA-N 304.262 1.991 30 40 DDEB CCCC[C@@H]1C(=O)NCCN1CCOc1cccc(C#N)c1 75106012 GKNPJJYHJZVQBP-MRXNPFEDSA-N 301.390 1.928 30 40 DDEB C=CCn1cnc2c(Sc3c([N+](=O)[O-])ncn3C)ncnc21 408726219 AMNAEXKKLQCGQX-UHFFFAOYSA-N 317.334 1.805 30 40 DDEB Cc1ccc(C#N)c(N2CCC[C@H](C(=O)N3CCOCC3)C2)n1 377913080 OTWVEUGLLGZDBE-HNNXBMFYSA-N 314.389 1.337 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1 218343764 KKMRIGFACIQRHE-OBJOEFQTSA-N 311.334 1.409 30 40 DDEB Cn1nnc2c(/C(O)=N/C[C@]3(O)CCCC3(C)C)ccnc21 329478934 CMKGHUKOJUHMSG-OAHLLOKOSA-N 303.366 1.609 30 40 DDEB N#CCCN1CCC[C@@H](NS(=O)(=O)c2cccc(F)c2)C1 69520342 XFEHMHNZVSQQIL-CYBMUJFWSA-N 311.382 1.482 30 40 DDEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/[C@H]1CCS(=O)(=O)C1 5427287 TXETXFGFFUSCGA-ARQACFRHSA-N 319.386 1.283 30 40 DDEB C=CCNC(=O)c1ccc2c(=O)n(CCOC)c(S)nc2c1 2969735 RGAIYXUXNRDOLE-UHFFFAOYSA-N 319.386 1.247 30 40 DDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccco2)C1=O 30343077 VZASOSDQWCXEHA-INIZCTEOSA-N 317.345 1.247 30 40 DDEB Cc1cc(NC(=O)Nc2sc3c(c2C#N)CCNC3)n(C)n1 52797441 UPKDKZUQZOHJDH-UHFFFAOYSA-N 316.390 1.951 30 40 DDEB COC(=O)CCCCCNS(=O)(=O)c1cccc(C#N)c1 7306488 AKWXGYSVVYEUKP-UHFFFAOYSA-N 310.375 1.570 30 40 DDEB CCc1noc([C@H](C)N2CCN(c3ncccc3C#N)CC2)n1 65609747 SLDFSMJBLGGWFQ-LBPRGKRZSA-N 312.377 1.782 30 40 DDEB CN(CC(=O)Nc1cc(F)cc(F)c1)c1nccnc1C#N 69737828 HSDSNDAXFSZISG-UHFFFAOYSA-N 303.272 1.701 30 40 DDEB CN(C)c1ccc(/C=C2/S/C(=N\CC(=O)O)NC2=O)cc1 96935812 BCTSECXVHDPPDA-YRNVUSSQSA-N 305.359 1.397 30 40 DDEB N#C[C@H](NC(=O)[C@H]1CCN(C2CCCCC2)C1)[C@@H]1CCOC1 95407904 VLQIWXORBYFCDE-LZWOXQAQSA-N 305.422 1.686 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)NC[C@](C)(O)[C@H](C)CC)c1 77845405 UQGUVOPBHOCKCQ-PXAZEXFGSA-N 302.374 1.520 30 40 DDEB CC(C)(O)[C@H]1CCCN1C[C@H](O)COc1ccccc1C#N 528424335 MBUJOSKWLIDVNC-GOEBONIOSA-N 304.390 1.533 30 40 DDEB O/C(=N\c1ncn[nH]1)[C@@H](c1cccc(F)c1)N1CCOCC1 96436034 VDUHTARDHLIJGB-GFCCVEGCSA-N 305.313 1.605 30 40 DDEB CCCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 10452362 HJDPATXROLDCDB-UHFFFAOYSA-N 321.402 1.191 30 40 DDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(F)c1)OC 813455 UGGVCNPUTIFFKI-AWEZNQCLSA-N 323.320 1.729 30 40 DDEB CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1cccc(C#N)c1 24675394 JDBIPDFUGAOISM-CQSZACIVSA-N 321.402 1.102 30 40 DDEB N#Cc1ccccc1NC(=O)CN1CCN(c2ncccn2)CC1 58172354 PEXKYSOBAFXACK-UHFFFAOYSA-N 322.372 1.109 30 40 DDEB C[C@H]1Oc2ccccc2N(CCC(=O)NC2(C#N)CCC2)C1=O 58404910 KTORYEPLAABMES-GFCCVEGCSA-N 313.357 1.753 30 40 DDEB C=CCNC(=O)[C@H](C)N1CCC(CN2C[C@@H](C)O[C@H](C)C2)CC1 69451255 WTACTJNJMKXHHB-OAGGEKHMSA-N 323.481 1.498 30 40 DDEB N#Cc1cccc(OCCN2CCC[C@@H](Cn3cncn3)C2)c1 69926372 BSMUZUOBGOVFHI-MRXNPFEDSA-N 311.389 1.941 30 40 DDEB COC[C@H](O)CN(C)Cc1ccc(C#N)cc1Br 97047141 ZKTQTNCXKCOZNK-GFCCVEGCSA-N 313.195 1.760 30 40 DDEB N#Cc1ncn(C[C@@H](O)COc2cc(Cl)ccc2Cl)n1 95974810 FPDQMHSDXQCAAH-SECBINFHSA-N 313.144 1.896 30 40 DDEB C=CCN1CCOC[C@]2(C1)CN(Cc1ccccn1)CCO2 96049796 ZXTBQPDGCPYPBS-KRWDZBQOSA-N 303.406 1.171 30 40 DDEB N#Cc1cccc(C(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)c1 49167329 FXEFSFPDRLAFBR-MRXNPFEDSA-N 311.385 1.937 30 40 DDEB CC[C@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1cccc(C#N)c1 84736365 ORZPQVANFSDRSL-HOTGVXAUSA-N 321.446 1.708 30 40 DDEB CC(C)[C@@H](N)CNS(=O)(=O)c1ccc(C#N)c(Cl)c1 95972634 ZAJGHKLVYHYXHN-LBPRGKRZSA-N 301.799 1.473 30 40 DDEB CCCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 256106628 HICSQFRUQXWIGI-FQKPHLNHSA-N 322.467 1.270 30 40 DDEB CCN=c1cc(C)nc(N2CCN(c3cccnc3C#N)CC2)[nH]1 1889118448 WCWKQTQAULHMCF-UHFFFAOYSA-N 323.404 1.232 30 40 DDEB N#CCN1CCOCC2(CCN(C(=O)C3(F)CCC3)CC2)C1 1565546032 RDLWKXOBANICTM-UHFFFAOYSA-N 309.385 1.343 30 40 DDEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1cccs1 100255119 GJDWWZRWWXBBOT-PSASIEDQSA-N 322.346 1.548 30 40 DDEB C#CCN1CCC(C(=O)NCCN2CCc3ccccc32)CC1 57177082 RDOWLYZRWXVTBA-UHFFFAOYSA-N 311.429 1.511 30 40 DDEB CCN(CC(=O)N1CCNC1=O)[C@H](C)c1ccc(C#N)cc1 71821755 BRBUSFFTROZUEJ-GFCCVEGCSA-N 300.362 1.493 30 40 DDEB CNC(=O)[C@@H]1CN(c2ccc(C(F)(F)F)c(C#N)c2)CCO1 97145490 QQPMKCOQLCRODL-LBPRGKRZSA-N 313.279 1.528 30 40 DDEB C=CCN1C(=O)COc2ccc(NC(=O)c3csnn3)cc21 32593394 ONQNCBMQGZWRMK-UHFFFAOYSA-N 316.342 1.702 30 40 DDEB C=CCNC(=O)[C@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 33654352 HNHBPIKENIBKBE-ZDUSSCGKSA-N 310.419 1.760 30 40 DDEB C#CCCN1CCN(C(=O)c2cccc(-c3nnc(C)o3)c2)CC1 73228494 RZVJFPDDTHSABL-UHFFFAOYSA-N 324.384 1.826 30 40 DDEB CCn1ccnc1CN1CCN(c2ncccc2C#N)C[C@@H]1C 69599138 OVXFDBPKIAUPBH-AWEZNQCLSA-N 310.405 1.880 30 40 DDEB C=C1CCN(C(=O)CCCS(=O)(=O)N2CCCC2)CC1 330702745 KFHJYOBEWRYJPI-UHFFFAOYSA-N 300.424 1.371 30 40 DDEB CC[C@@H]1C(=O)NCCN1Cc1nnc(-c2ccc(C#N)cc2)o1 75751517 VZEKZFPXIZVEIZ-CYBMUJFWSA-N 311.345 1.319 30 40 DDEB C=CCN1CCC[C@]12CCCN(C(=O)CCS(C)(=O)=O)C2 1614934330 PAGSZDQFOOIHSQ-HNNXBMFYSA-N 314.451 1.064 30 40 DDEB N#Cc1ccc(C(=O)NCc2cccc(S(N)(=O)=O)c2)cc1 24699660 QOCHSUAZRNWIJD-UHFFFAOYSA-N 315.354 1.136 30 40 DDEB C=CCNC(=O)N1CCC(CC(=O)N2CCN(CC)CC2)CC1 66687530 KWSJETIMSYSSLE-UHFFFAOYSA-N 322.453 1.148 30 40 DDEB C#CCN(C(=O)CCc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 69922487 GITTZWBAOBPAEK-OAHLLOKOSA-N 323.389 1.407 30 40 DDEB COCCN(C)C[C@@H]1CCCN1C(=O)c1ccc(C#N)c(C)n1 69975122 DJLKTBFVSZUBMY-HNNXBMFYSA-N 316.405 1.445 30 40 DDEB C#CCN1CCC[C@@H]1COC(=O)c1cccc(-n2cccn2)n1 89261713 KMBCINRZFYWKBS-CQSZACIVSA-N 310.357 1.522 30 40 DDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1Cl 36619658 BETOIVGBZDAWBS-CYBMUJFWSA-N 323.732 1.797 30 40 DDEB Cc1oncc1C(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225486399 DOLWZONNRCNQGX-NSHDSACASA-N 313.317 1.328 30 40 DDEB C=CCN1CC[C@]2(CCCN(C(=O)c3ccnn3C)C2)C1=O 96224074 OCJYKHCIIDROSL-INIZCTEOSA-N 302.378 1.061 30 40 DDEB N#Cc1cc(NC[C@@H](O)CN2CCOCC2)nc2ccccc12 96482670 COEABQPUOITWFA-CQSZACIVSA-N 312.373 1.211 30 40 DDEB Oc1ccccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1 6222261 HUWDYOJFOOSSNI-GIJQJNRQSA-N 317.324 1.604 30 40 DDEB COc1ccc(C2CC(=O)C(=C3NCCN3)C(=O)C2)c(OC)c1 20725921 IEFFVQDQXCEVIC-UHFFFAOYSA-N 316.357 1.124 30 40 DDEB CC(C)[C@@H](NC(=O)Cc1ccccc1)/C(O)=N/S(C)(=O)=O 48479346 GHDXZNGWRXTGAZ-CYBMUJFWSA-N 312.391 1.286 30 40 DDEB C=CCNc1nc(N)c([N+](=O)[O-])c(N2C[C@@H](C)O[C@H](C)C2)n1 5156606 UADHNWWGTAQMAC-RKDXNWHRSA-N 308.342 1.179 30 40 DDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 5419984 ZHEVHTVPHQVKAS-NLDVWJBCSA-N 324.427 1.304 30 40 DDEB CNC(=O)[C@@H]1CN(C(=O)c2cccc(C#N)c2)c2ccccc2O1 7826407 NGNHVSTXUOFUHD-INIZCTEOSA-N 321.336 1.712 30 40 DDEB N#Cc1nccnc1N1CCCN(c2nc3ccccc3[nH]2)CC1 69741364 XPRMPLRTUQTPSF-UHFFFAOYSA-N 319.372 1.941 30 40 DDEB Cc1cnn(C[C@@H](C)NCC(=O)NC2(C#N)CCCCC2)c1 69843559 GHBWFJTXGBERKR-CQSZACIVSA-N 303.410 1.512 30 40 DDEB C=CCN(CC=C)C(=O)COC(=O)c1ccc(NC(N)=O)cc1 20889157 VRJGIJNHHQEVOU-UHFFFAOYSA-N 317.345 1.535 30 40 DDEB N#Cc1c(F)cccc1NCCNC(=O)[C@@H](O)c1ccccc1 72973606 ZVCIIIYYTZMVSZ-INIZCTEOSA-N 313.332 1.959 30 40 DDEB CCN(C[C@@H]1CCOC1)S(=O)(=O)c1ccc(C#N)cc1C 77387773 JBXOYPHYBQQXNR-AWEZNQCLSA-N 308.403 1.914 30 40 DDEB C=CCNC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 224799650 WXUVYZNLNCUFDO-LLVKDONJSA-N 312.391 1.152 30 40 DDEB COc1ccc(C(=O)O[C@@H]2[C@@H]3O[C@]34CO[C@@H]3OCC[C@@H]2[C@H]34)cc1 245239343 HYXZGKILLWBDMB-VKFDCLLOSA-N 318.325 1.381 30 40 DDEB Cn1c2c(ccc1=O)[C@@H](NC(=O)Cc1cccc(C#N)c1)CCC2 585141119 PPGQQQCHNCCAIG-INIZCTEOSA-N 321.380 1.993 30 40 DDEB N#Cc1ccc(S(=O)(=O)NCCn2ccnc2)cc1Cl 40528018 RTBBPEORGYYLLS-UHFFFAOYSA-N 310.766 1.387 30 40 DDEB COC1=CC(=O)C[C@H](C)[C@]12Oc1cc(OC)cc(O)c1C2=O 31168546 RFVMVHYMAGKNDK-PWJLMRLQSA-N 304.298 1.854 30 40 DDEB biogenic,in-vitro C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2cccc(F)c2)C1=O 101076985 JKKIAKLIQLRQSJ-FMIVXFBMSA-N 303.293 1.776 30 40 DDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1)OC 813448 WHMVNHGAPUXJOT-CQSZACIVSA-N 323.320 1.729 30 40 DDEB O=C(NCc1ccccc1)c1cc2c([nH]c1=O)CCC/C2=N\O 12505644 KZLFHFDODGOXMM-HMMYKYKNSA-N 311.341 1.820 30 40 DDEB Cc1ccc([C@@]23O[C@H]2C(=O)[C@H]2[C@@H](C3=O)[C@@H]3C[C@@H]2[C@H]2O[C@H]32)cc1C 101239267 MNUNMXLALONTJK-LVSIUZLRSA-N 310.349 1.699 30 40 DDEB CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1C 9531767 XDYLEGTYJHUFFV-FLNMKHRVSA-N 304.437 1.149 30 40 DDEB C=C(Br)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O 69599981 JGSBBXLNTGFUSX-UHFFFAOYSA-N 323.146 1.886 30 40 DDEB CCOc1cncc(N2CCCN(c3ncccc3C#N)CC2)n1 89272246 YURIVFASPXERKF-UHFFFAOYSA-N 324.388 1.859 30 40 DDEB CN(CC#Cc1ccc(Cl)cc1)CC(=O)N1CCC(O)CC1 89335278 KTPKCRZCGHOSHO-UHFFFAOYSA-N 320.820 1.607 30 40 DDEB Cc1nnc(N2CCC(N3CCN(C)C3=O)CC2)c(C#N)c1C 75128568 ZETFAPVMVILMIL-UHFFFAOYSA-N 314.393 1.301 30 40 DDEB C#CCOc1cccc(/C=C2\SC(NC(C)=O)=NC2=O)c1 409025951 BPPVLFQJXYXEHH-LCYFTJDESA-N 300.339 1.805 30 40 DDEB Cc1cc(C(=O)NCCC(=O)Nc2cccc(C#N)c2)n(C)n1 96192646 WYIIUQBOTAGEPK-UHFFFAOYSA-N 311.345 1.359 30 40 DDEB Cc1cc(C)c2ncc(C#N)c(N3CCO[C@H](C(N)=O)C3)c2c1 96429320 SEHLDWBZLCTSKL-AWEZNQCLSA-N 310.357 1.414 30 40 DDEB C[C@H]1C[C@@H]2OC(=O)[C@]3(C)[C@H]2[C@H](O[C@@]3(C)O)[C@@]2(C)C(=O)C=C[C@H]12 5752192 CNIULSUYTFOEHN-KAZQVYTDSA-N 306.358 1.443 30 40 DDEB O=C(NCC#CC#CCNC(=O)c1ccccc1)c1ccccc1 16476717 TVZSZANPNYTOSF-UHFFFAOYSA-N 316.360 1.853 30 40 DDEB CC(=O)/C(=C\N1CCNC1=S)C(=O)Nc1ccc(Cl)cc1 18142385 WBCGPSWLIPQBGB-XYOKQWHBSA-N 323.805 1.942 30 40 DDEB N#Cc1cnc(SCN2C(=O)c3ccccc3C2=O)nc1N 22436527 BPGDAHWIUKMCST-UHFFFAOYSA-N 311.326 1.276 30 40 DDEB C=CCN(CC=C)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O 57694801 WXLDBMOYKMPDQJ-UHFFFAOYSA-N 319.405 1.832 30 40 DDEB CCc1ccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)O)cc1 103594166 XAVPUZCJCCNXIM-LBPRGKRZSA-N 314.341 1.180 30 40 DDEB C#Cc1cccc(NC(=O)CNC(=O)c2ccnc(N(C)C)c2)c1 58159178 HAZYHOBLLRYGCU-UHFFFAOYSA-N 322.368 1.497 30 40 DDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cccs1 13121774 XLFLXKCAXUSVJQ-LLVKDONJSA-N 303.347 1.753 30 40 DDEB CCc1nn(C)c(CC)c1S(=O)(=O)N[C@@H](C#N)C(C)(C)C 89280010 RRIJHCAKWSZNLX-LBPRGKRZSA-N 312.439 1.761 30 40 DDEB COCc1nn(Cc2ccc(C#N)cc2Br)c(=O)o1 97232470 GSEKNHHRHMEFNG-UHFFFAOYSA-N 324.134 1.665 30 40 DDEB CC1(C)OB(c2cn(S(C)(=O)=O)c3ccccc23)OC1(C)C 675082436 TXCRNXFMFSTIMR-UHFFFAOYSA-N 321.207 1.748 30 40 DDEB C#CCN1CCN(Cc2nc(-c3ccc(OC)cc3)no2)CC1 55121421 NWYXECAGVYJMQF-UHFFFAOYSA-N 312.373 1.496 30 40 DDEB O=[N+]([O-])c1cc(Br)cc(/C=N/n2cnnc2)c1O 344901 IYCOKGGYJHMKKR-QLKAYGNNSA-N 312.083 1.537 30 40 DDEB Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1=O 606302553 ZDQQEJWYZXQNAL-UHFFFAOYSA-N 303.089 1.703 30 40 DDEB Cc1nn(Cc2cn3ccccc3c2C#N)c(=O)c(C#N)c1C 40488847 PAFMBGUMMSYALA-UHFFFAOYSA-N 303.325 1.905 30 40 DDEB Nc1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O 1590911 KCINQILOFODTIY-UHFFFAOYSA-N 318.310 1.185 30 40 DDEB N#CCOC(=O)c1sccc1S(=O)(=O)N1CCCCC1 10569259 UFYCSDFGVCNFAR-UHFFFAOYSA-N 314.388 1.603 30 40 DDEB CN1/C(=N/C(=O)CC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 9419554 FDIUGTMPOYWGLT-RJFNAFCJSA-N 304.437 1.149 30 40 DDEB C#CCNC(=O)C(=O)Nc1ccc(F)cc1OCC(F)(F)F 73248231 YVBYUADAUQLFRD-UHFFFAOYSA-N 318.226 1.455 30 40 DDEB CC(C)(C)NC(=O)CNC(=O)C(C)(C)Oc1ccc(C#N)cc1 84199169 LHZFJMRBRXUJDZ-UHFFFAOYSA-N 317.389 1.747 30 40 DDEB COC(=O)c1c[nH]c2nccc(B3OC(C)(C)C(C)(C)O3)c12 381925918 PVSURYAURDZQGK-UHFFFAOYSA-N 302.139 1.649 30 40 DDEB CNC(=O)CS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 97373464 OMVPRQCZRMJFRA-UHFFFAOYSA-N 306.265 1.097 30 40 DDEB C=CCNC(=O)[C@H](C)N1CCN(c2ccccc2[N+](=O)[O-])CC1 14923910 FDLGTULKNYVFEL-ZDUSSCGKSA-N 318.377 1.408 30 40 DDEB COC(=O)c1cc(=O)nc(N/N=C/c2ccc(OC)cc2)s1 18116323 FCAAAWKVQNSYRG-OVCLIPMQSA-N 319.342 1.745 30 40 DDEB Cc1cc(/C=N/NC(N)=S)c(C)n1NC(=O)c1ccccc1 8334549 MHUXGTMTGCZZLA-RQZCQDPDSA-N 315.402 1.656 30 40 DDEB N#Cc1cccc(C(=O)NC[C@H](O)c2ccc([N+](=O)[O-])cc2)c1 24151365 FUKYCISYTYPICS-HNNXBMFYSA-N 311.297 1.930 30 40 DDEB Cc1nn(CCn2c(=O)oc3ccccc32)c(=O)c(C#N)c1C 40497533 JNTOMHBCPLVKFS-UHFFFAOYSA-N 310.313 1.340 30 40 DDEB CCOC(=O)[C@H](C#N)[C@H](c1cccnc1)c1[nH]c(C)nc1O 125579 NNOKZEKOXJCBCU-NEPJUHHUSA-N 300.318 1.654 30 40 DDEB COC1CCN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)CC1 53886086 UUZCTJZAISPAJE-UHFFFAOYSA-N 317.389 1.433 30 40 DDEB C[C@@H](NC(=O)NCCCc1n[nH]c(N)c1C#N)c1cccs1 48324942 OADIDQSZTFMSFC-SECBINFHSA-N 318.406 1.918 30 40 DDEB N#CCCCS(=O)(=O)N1CCO[C@H](CCc2ccccc2)C1 95939472 CFVNUABZZRSSGC-MRXNPFEDSA-N 322.430 1.954 30 40 DDEB C[C@@H](/N=C(/NCc1ccccc1CO)NC1CC1)[C@H]1CCCO1 75583243 CKRXOOVURFOKPI-CXAGYDPISA-N 317.433 1.944 30 40 DDEB N#Cc1cc(N)ccc1NCc1ccc(S(N)(=O)=O)cc1 408712839 VVLXMCSNQWHMDE-UHFFFAOYSA-N 302.359 1.400 30 40 DDEB CS(=O)(=O)c1ccc(OCCNc2nccnc2C#N)cc1 69814530 ZMKPKVMOFAHVPO-UHFFFAOYSA-N 318.358 1.243 30 40 DDEB COc1ccc(C=NNc2nc3c(=O)[nH]cnc3[nH]2)cc1OC 16227284 AJVKTLOAWPRDCB-UHFFFAOYSA-N 314.305 1.109 30 40 DDEB COc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1ccco1 2454527 IBCJXGPOCTYCJW-LZYBPNLTSA-N 319.342 1.675 30 40 DDEB CNC(=S)N/N=C1/C(=O)Nc2ccc(Br)cc21 5525941 QFCXLDXBOIDKTQ-UHFFFAOYSA-N 313.180 1.199 30 40 DDEB Brc1ccc(/C=N/C23CN4CN(CN(C4)C2)C3)cc1 19318846 GUZDSVLRXCACQC-FZSIALSZSA-N 321.222 1.426 30 40 DDEB CCCNC(=O)CN1CCN(c2cccc(F)c2C#N)CC1 57381107 LCEWOTZYKFEVRD-UHFFFAOYSA-N 304.369 1.346 30 40 DDEB Cc1cc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)n(C)n1 65492286 CNYAZIFEJSYGDB-UHFFFAOYSA-N 323.400 1.558 30 40 DDEB Cc1cnc(CN2CC[C@@H](CNc3ncccc3C#N)C2)cn1 65519706 HIKSLHXIIKBYOG-AWEZNQCLSA-N 308.389 1.986 30 40 DDEB N#CCNC(=O)CNc1cccc(Cl)c1N1CCOCC1 72312449 VORXWCVCEJXRSO-UHFFFAOYSA-N 308.769 1.228 30 40 DDEB C[C@H](C#N)CN(C)C(=O)[C@@H]1CN(Cc2ccccc2)CCO1 84638213 ASZILQGNQLIAMU-ZBFHGGJFSA-N 301.390 1.505 30 40 DDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C(C)C)C(C)C)CC1 97048558 XGTSIAQGQUVZCG-MRXNPFEDSA-N 308.470 1.798 30 40 DDEB COc1cc(/C=N/OCC2(CO)COC2)ccc1OC(F)F 75110975 JGYNTCCIPULZJR-YAXRCOADSA-N 317.288 1.656 30 40 DDEB CNC(=S)NCCNc1nc2ccc(OC)cc2cc1C#N 35312329 UWXZIMXVNCNQPN-UHFFFAOYSA-N 315.402 1.621 30 40 DDEB CCc1ccc(C(=O)N[C@@H](C#N)[C@@H]2CCOC2)cc1[N+](=O)[O-] 95405822 CMFYGOINIIDQOJ-OLZOCXBDSA-N 303.318 1.816 30 40 DDEB Cc1cc(C#N)ccc1C(=O)N1CCN(C(=O)N(C)C)CC1 95431628 ABKUXEHPWIVIDE-UHFFFAOYSA-N 300.362 1.306 30 40 DDEB CN(Cc1cn2ccccc2c1C#N)[C@@H]1CCS(=O)(=O)C1 40486084 YDSGLTOWDSHJAH-CYBMUJFWSA-N 303.387 1.430 30 40 DDEB CCOc1cc(C#N)ccc1OCC(=O)Nc1nncs1 21215262 KNJIPZVCKJOJST-UHFFFAOYSA-N 304.331 1.826 30 40 DDEB CCN(CC(=O)NC(=O)NC1CC1)[C@@H](C)c1ccc(C#N)cc1 58174100 VVUZOIZCGZMBMF-LBPRGKRZSA-N 314.389 1.929 30 40 DDEB Cc1cccc(N2CCN(CC(C)(C)NC(=O)CC#N)CC2)c1 97097498 XSUVVQUXGABJGS-UHFFFAOYSA-N 314.433 1.926 30 40 DDEB Cc1cc(C)n(C2CN(CC(=O)N[C@@](C)(C#N)C3CC3)C2)n1 70040030 UGUSTAVPDXXICH-INIZCTEOSA-N 301.394 1.165 30 40 DDEB N#Cc1ccccc1S(=O)(=O)NCc1nnc2ccccn12 8515511 XTQNHXNXQYRIAX-UHFFFAOYSA-N 313.342 1.079 30 40 DDEB Cc1csc(C2=C(N)N(c3ccccc3C(N)=O)CC2=O)n1 30819388 OZYSMPCCOPMQKB-UHFFFAOYSA-N 314.370 1.267 30 40 DDEB N#Cc1cc(N)c(N2CCOCC2)n1Cc1ccccc1F 225868798 ADJYMRJWITUGBD-UHFFFAOYSA-N 300.337 1.966 30 40 DDEB COCCNc1ccccc1CNC(=O)c1ccc(C#N)cn1 96475901 AYSUHRWTIQMCAO-UHFFFAOYSA-N 310.357 1.942 30 40 DDEB C=CCN[C@H](CC(=O)Nc1ccccc1C(=O)OC)C(=O)O 5258537 SECVLRYVBXPSIC-GFCCVEGCSA-N 306.318 1.031 30 40 DDEB CN(CCC#N)C(=O)N[C@H]1CC(=O)N(c2cccc(F)c2)C1 5193431 PZBLZEDOCWLSBI-LBPRGKRZSA-N 304.325 1.486 30 40 DDEB Cc1[nH]c(=O)nc(SCC(=O)NCc2cccs2)c1C#N 32776382 AOLHLVSYSMIVII-UHFFFAOYSA-N 320.399 1.420 30 40 DDEB N#Cc1ccccc1OCCN1CCN(c2ncccn2)CC1 43117146 MAKAOSMDZWGNBO-UHFFFAOYSA-N 309.373 1.549 30 40 DDEB N#CC1(C#N)[C@@H](c2ccco2)N[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=O)N3 100116645 NCFNUHKADJSVFM-UWWPHRKUSA-N 321.340 1.484 30 40 DDEB COCCCNC(=O)CN(C)Cc1cn2ccccc2c1C#N 58278239 NKVBCXYQAHAPSR-UHFFFAOYSA-N 314.389 1.395 30 40 DDEB CCOc1ccc(/C=N/N2C(=O)N[C@@](C)(CC)C2=O)c(O)c1 3308365 WTFCMTGAYHCVJQ-WNLSXJKCSA-N 305.334 1.845 30 40 DDEB Cc1ccc(-c2nnn(CC(=O)N[C@@](C)(C#N)C3CC3)n2)cc1 5036342 HBOUNTQIWPGIHD-INIZCTEOSA-N 310.361 1.457 30 40 DDEB C=CCNC(=O)CSc1nnc(NCCCOCC)s1 9501984 NSYSQHPEPVZVQB-UHFFFAOYSA-N 316.452 1.771 30 40 DDEB C[C@H](OC[C@@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccccc1 69282079 HRGPOMVIIDIAAF-RYUDHWBXSA-N 313.375 1.916 30 40 DDEB CC(C)C[C@@H](NS(=O)(=O)c1ccc(C#N)s1)C(=O)O 230322702 NQZXEVGRTFSZGR-SECBINFHSA-N 302.377 1.397 30 40 DDEB Cc1cc(NC(=O)CN(C#N)c2ccc(F)c(C#N)c2)n(C)n1 96436678 DAMPJIZWGBWBEU-UHFFFAOYSA-N 312.308 1.665 30 40 DDEB N#Cc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)[nH]1 93064892 VDKFEFJTVPAIGK-UHFFFAOYSA-N 309.373 1.928 30 40 DDEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1conc1C 248056452 YQHBUBVWVUOCRV-QEJZJMRPSA-N 306.362 1.805 30 40 DDEB Cc1nc(CN2CCC[C@@H](COc3cc(C#N)ccn3)C2)no1 1776001196 DPJUQDJGUSYUGZ-CQSZACIVSA-N 313.361 1.936 30 40 DDEB C=CCN(C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C1CCCC1 57262965 JALPJJDGNUEDCN-UHFFFAOYSA-N 313.357 1.787 30 40 DDEB O=S(=O)(O)CCC[N+]1(CC#Cc2ccccc2)CCOCC1 3151503 IPRUBWBLLFLOJQ-UHFFFAOYSA-O 324.422 1.163 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3F)[C@]12C#N 100198917 OUIFFTFHCOJGQE-YUTCNCBUSA-N 300.293 1.260 30 40 DDEB O=C(N[C@H](C(=O)NO)[C@@H](NO)c1ccccc1)c1ccccc1 4522195 AFFHPTMDJNPBLI-KBPBESRZSA-N 315.329 1.011 30 40 DDEB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NO)C1=O 12583807 DGWIDTQNUUTJMK-INIZCTEOSA-N 313.313 1.112 30 40 DDEB CCc1cccc(C)c1NC(=O)Cn1c(N)nc(C#N)c1C#N 12734225 VEZMVWWDSMIHNH-UHFFFAOYSA-N 308.345 1.718 30 40 DDEB Cc1c([C@H](C)NC[C@H](O)COc2ccc(C#N)cc2)cnn1C 65554444 PJLGDLDCPMMEPL-WFASDCNBSA-N 314.389 1.691 30 40 DDEB C[C@H](On1nnc2ccccc21)C(=O)Nc1ccc(C#N)cc1 9499388 TWSKNAXBISHDAV-NSHDSACASA-N 307.313 1.759 30 40 DDEB COc1ccc2ccccc2c1/C=N/N=C(\N)c1nonc1N 8632789 OLZWJPKMEYSNJQ-QGMBQPNBSA-N 310.317 1.553 30 40 DDEB CN(C)S(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O 226859545 VYVHSPUPDOYOIC-UHFFFAOYSA-N 320.326 1.174 30 40 DDEB C=C1C[C@@H](C(=O)OCC)C[C@]1(C(=O)OCC)S(=O)(=O)CC 96532345 ZEPKOXMVTFNPIX-RISCZKNCSA-N 318.391 1.252 30 40 DDEB C=C(Br)CSc1nnc(C2CCOCC2)n1N 96430270 ZIJYTTZOPSFZJC-UHFFFAOYSA-N 319.228 1.887 30 40 DDEB CO[C@]1(C)[C@@H](O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)[C@H]1O 96482532 BYGXUUOADNRIED-GVDBMIGSSA-N 322.357 1.371 30 40 DDEB biogenic,in-vitro N#Cc1c(NCCNC(=O)c2ccc(O)cc2)nc2ccccn12 97238153 NQXUKDVZLUSVMH-UHFFFAOYSA-N 321.340 1.753 30 40 DDEB C[C@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)c1ccc(C#N)cc1 42324521 FYCQOLJBQYFTJY-WCQYABFASA-N 321.402 1.353 30 40 DDEB CC(C)N(C(=S)/N=C1/SCS(=O)(=O)N1C)C(C)C 17108228 FGPHTJFNPSDMIL-ZHACJKMWSA-N 309.482 1.712 30 40 DDEB COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)cc1 18030381 YAGMKXRIEOQLQU-ZDUSSCGKSA-N 314.297 1.281 30 40 DDEB COc1ccc(C(=O)CC(C#N)(C#N)C(C#N)C#N)cc1OC 15109748 GMBUMRFYAXSQMK-UHFFFAOYSA-N 308.297 1.974 30 40 DDEB C#CCn1cc(CN(C)Cc2n[nH]c(-c3cccs3)n2)cn1 97083757 DFJUAQZKGHWEIO-UHFFFAOYSA-N 312.402 1.995 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccn(C)n1 24050489 VPCDLGGBHXAKCU-UHFFFAOYSA-N 300.366 1.718 30 40 DDEB N#Cc1ccc(C(=O)N2CCC(CN3CCOCC3)CC2)cc1 44944468 CGPPXHPTCUQWBQ-UHFFFAOYSA-N 313.401 1.743 30 40 DDEB CCCS(=O)(=O)N1CCC(Nc2ccc(C#N)cn2)CC1 48288726 TXJRBIZTCMQXFR-UHFFFAOYSA-N 308.407 1.569 30 40 DDEB C[C@@H](C#N)CN(C)C(=O)NCc1ccccc1Cn1cncn1 45926952 MFPVOOKCGNQKLD-ZDUSSCGKSA-N 312.377 1.627 30 40 DDEB C/C(CC(=O)NC1C2CC3CC(C2)CC1C3)=N\NC(N)=S 4691039 JCNQGFPULRVABP-QGMBQPNBSA-N 308.451 1.527 30 40 DDEB Cc1[nH]c(NC(=O)CSc2nnc(C)c(=O)[nH]2)c(C#N)c1C 15081424 BDZWTAMNPSAWPF-UHFFFAOYSA-N 318.362 1.021 30 40 DDEB CC[C@H](C#N)NC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 69537671 MKTAKBGUNXZFGU-ZIAGYGMSSA-N 315.373 1.462 30 40 DDEB C#CC[C@H](NC(=O)Cc1ccc(OC(F)(F)F)cc1)C(N)=O 89261425 GOOYDSJLVCZHJA-NSHDSACASA-N 314.263 1.121 30 40 DDEB C=CCN(CCOC)S(=O)(=O)c1cccc2nsnc12 194813059 NCXWNKCTIRKTOW-UHFFFAOYSA-N 313.404 1.514 30 40 DDEB N#Cc1nc(NC(=O)[C@@H]2[C@H]3[C@H]4C[C@@H]5[C@H]6[C@@H](C[C@H]53)[C@@H]2[C@@H]64)[nH]c1C#N 573150025 IMWRAFXXMDNBAQ-QBKWXWHMSA-N 305.341 1.486 30 40 DDEB C=CCCNC(=S)N1CCN(C(=S)CNCC=C)CC1 5725748 TZCHNYDMOBCJMF-UHFFFAOYSA-N 312.508 1.158 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)C3CC(F)(F)C3)CC[C@@H]2C1 1565548985 KLGGUOYDAOBBQJ-TZMCWYRMSA-N 314.376 1.767 30 40 DDEB Cc1nnc(NCCCN2C[C@H](C)O[C@H](C)C2)c(C#N)c1C 24056089 QGFPZTNVEGLTBI-TXEJJXNPSA-N 303.410 1.876 30 40 DDEB CC/N=C(/NCCCOC)NC[C@@H](CO)Cc1ccccc1 95350530 KSTOFFKVQXRXAD-INIZCTEOSA-N 307.438 1.429 30 40 DDEB C#CCCN1CCN(C(=O)c2cc(C)nc3onc(C)c23)CC1 58186308 PVCPZUQGFHUVGF-UHFFFAOYSA-N 312.373 1.621 30 40 DDEB CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)/N=C1/NCCS1 36724827 UROZPLOGUUAMIL-GFCCVEGCSA-N 323.393 1.799 30 40 DDEB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)/N=C1/NCCS1 2652447 YPGCPDXRWQFTOM-LBPRGKRZSA-N 323.393 1.799 30 40 DDEB C=CCN(CCc1ccccc1)Cc1nc2c(cnn2C)c(=O)[nH]1 65415467 YIYONILNQZTWMU-UHFFFAOYSA-N 323.400 1.887 30 40 DDEB Cc1ccc(C(=O)NCC#N)cc1I 70036744 CLYWRMIADAGYRW-UHFFFAOYSA-N 300.099 1.853 30 40 DDEB CN(C)c1nccc(N2CCN(c3cccnc3C#N)CC2)n1 357478399 DEHYECBUXHKRPH-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB C#CC[C@@H](CO)NC(=O)c1cc(OC)ccc1Br 521394337 YXPORJSOSWQHDA-VIFPVBQESA-N 312.163 1.572 30 40 DDEB N#Cc1cccnc1N1CCCN(CCCn2cncn2)CC1 71824888 KJCJUBKVJDJSTR-UHFFFAOYSA-N 311.393 1.147 30 40 DDEB COc1cccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)c1OC 23324638 DFWZOLGLAVMLAW-MVGZEHJDSA-N 316.309 1.932 30 40 DDEB C=CCn1c(=S)[nH]cc(S(=O)(=O)c2ccccc2)c1=O 101243976 IHLSLLMXRCNJGG-UHFFFAOYSA-N 308.384 1.925 30 40 DDEB N#Cc1ccsc1C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1 78788900 CSDZSMHMMYBFKM-STQMWFEESA-N 305.403 1.291 30 40 DDEB COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)cc1OC 6855374 RCUDYVRDZABMKL-AWEZNQCLSA-N 316.313 1.512 30 40 DDEB Cc1cnc(CN(C)[C@@H]2CCN(C[C@H](C#N)CCC#N)C2)o1 84258793 QCMIAXFOTQXRTQ-LSDHHAIUSA-N 301.394 1.933 30 40 DDEB C=C(C)CSc1nnc(CCC(N)=O)n1C[C@H]1CCCO1 12771119 AYKQVCDTECLMPO-LLVKDONJSA-N 310.423 1.543 30 40 DDEB CC(=O)N1CCCN(C(=O)[C@H](C)Oc2ccccc2C#N)CC1 45897340 NFJRFVFBALRVMI-ZDUSSCGKSA-N 315.373 1.406 30 40 DDEB CCO[C@@H]1C[C@@H]1C(=O)N1CCCN(c2ncccc2C#N)CC1 71823399 PJJRBSFMQAGNIH-LSDHHAIUSA-N 314.389 1.417 30 40 DDEB C[C@@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)NC(C)(C)C#N 95410135 ZOSNYPZFSNROLV-JTQLQIEISA-N 312.366 1.654 30 40 DDEB CO[C@@H](C)/C(N)=N/O[C@@H](C)C(=O)NCc1ccccc1Cl 75092367 CPZLPOHUVPEXDQ-UWVGGRQHSA-N 313.785 1.668 30 40 DDEB CS(=O)(=O)N1CCC[C@H](C(=O)OCc2cccc(C#N)c2)C1 75607134 WIGIJUIRAFTCSN-AWEZNQCLSA-N 322.386 1.273 30 40 DDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1OC 36619625 ZJESIHZERNONHV-AWEZNQCLSA-N 319.313 1.153 30 40 DDEB CN/C(=N\Cc1cc(Cl)ccc1C)NCCN1CCOCC1 191730025 CHONIAAHUBVVIP-UHFFFAOYSA-N 324.856 1.646 30 40 DDEB C#CCNC(=O)CNC(=O)c1ccccc1NC(=O)C(C)(C)C 71903871 OQPNHFKAFMHFNZ-UHFFFAOYSA-N 315.373 1.150 30 40 DDEB N#CC(=O)C(=NNc1ccc(SC(F)F)cc1)C(=O)C#N 1554503639 YYHFTVBELHCCPS-UHFFFAOYSA-N 308.269 1.955 30 40 DDEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1O 12348914 SXOLNFORTONXNR-AWEZNQCLSA-N 313.317 1.409 30 40 DDEB COCCN([C@@H](C)C1CC1)S(=O)(=O)c1cccc(C#N)c1 42267231 HVYLHRVQDQAUSE-LBPRGKRZSA-N 308.403 1.994 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1nc2ncccn2n1 10074106 ZJPPOCVXJICPJZ-YGRLFVJLSA-N 318.406 1.659 30 40 DDEB CCN1C(=O)C(=O)N(CCCOc2ccc(C#N)cc2)C1=O 58161980 SPBFWDPDFFCDLT-UHFFFAOYSA-N 301.302 1.138 30 40 DDEB C#CCN(Cc1ccc(C)cc1)C(=O)N[C@H](C)C(=O)N(C)C 58246491 CNGWNFNCYSJDFN-CQSZACIVSA-N 301.390 1.617 30 40 DDEB N#Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1 409023594 ZKCDLSOZADAZMQ-UHFFFAOYSA-N 307.265 1.568 30 40 DDEB C=CCNC(=O)[C@H](C)N1CCCN(C(=O)CC2CCCC2)CC1 69616107 NZLDFGRMHRTDDL-HNNXBMFYSA-N 321.465 1.792 30 40 DDEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1cnccn1)C2 96056912 JADHODHCMRWONL-NVXWUHKLSA-N 317.389 1.691 30 40 DDEB COc1cc(C)c(S(=O)(=O)/N=C(/N)SC)c(C)c1C 8076483 LCARMRMLFMRMAA-UHFFFAOYSA-N 302.421 1.987 30 40 DDEB COc1ccc(N/N=C(\C(=O)N2CCCC2)C(N)=S)cc1 4468954 LRCWUDPNVBEKAJ-ATVHPVEESA-N 306.391 1.372 30 40 DDEB CNC(=O)Cc1cc(O)nc(SCc2ccccc2C#N)n1 23243732 GKNLDQNCOQAMFA-UHFFFAOYSA-N 314.370 1.635 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H]1CCCOC1 55922831 KFHRBSBAAJLCKI-CYBMUJFWSA-N 317.389 1.339 30 40 DDEB N#CC1(NC(=O)COc2cc(Cl)ccc2C(N)=O)CCCC1 58181397 IQOIAQQBMSDNLZ-UHFFFAOYSA-N 321.764 1.770 30 40 DDEB C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1F 48231027 BVTTYPWUIJMGTE-SECBINFHSA-N 302.309 1.268 30 40 DDEB C=CCNC(=O)CN1CCC(NC(=O)c2cccs2)CC1 58209053 UTSGVYKWSIWEMO-UHFFFAOYSA-N 307.419 1.245 30 40 DDEB CC(C)(C)OC(=O)NC[C@@H]1CCCCN1CC(=O)NCCC#N 58368123 SKFZAAMELZBYBT-ZDUSSCGKSA-N 324.425 1.395 30 40 DDEB N#Cc1cn(CCNc2nc3ccccc3s2)c(=O)nc1O 48325387 CMIPBVAVPCCOSR-UHFFFAOYSA-N 313.342 1.542 30 40 DDEB N/C(=N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N[N+](=O)[O-] 6974611 RODAAYVFYDKHGT-VGOFMYFVSA-N 318.249 1.285 30 40 DDEB Cn1cc(/C=C/C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cn1 6925499 PHRLFJUGJFKNOG-FARCUNLSSA-N 315.289 1.205 30 40 DDEB Cc1cc(C)c(CNC(=O)COc2ccc(C#N)cc2)c(=O)[nH]1 7118089 VTLWHTIGSKCBCX-UHFFFAOYSA-N 311.341 1.559 30 40 DDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCN(CC2CC2)CC1 71825496 NEPNJGCMUGYPPG-AWEZNQCLSA-N 313.401 1.880 30 40 DDEB N#Cc1cccc(OCCN2CCN(C[C@@H]3CCCO3)CC2)c1 69452820 CKKBRVLWSGSSBO-SFHVURJKSA-N 315.417 1.734 30 40 DDEB COc1ccccc1N/N=C(/C(=O)N1CCCC1)C(N)=S 8488265 FROBZEHVKFIZCD-SFQUDFHCSA-N 306.391 1.372 30 40 DDEB C#CCN1CCCC[C@@H]1C(=O)Nc1nc(CC(=O)OC)cs1 69558337 AOBUFRXLUJVGBY-GFCCVEGCSA-N 321.402 1.285 30 40 DDEB C#CCCCOC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1 71913744 OZEOAWANAWKUBO-UKRRQHHQSA-N 303.362 1.286 30 40 DDEB N/C(=N/Cc1cccc(O)c1)N1CCN(c2nccs2)CC1 95948313 KRPVHMKAIOTYEW-UHFFFAOYSA-N 317.418 1.486 30 40 DDEB Cc1nc(N[C@H]2CCCCN(CC(=O)O)C2=O)ccc1C#N 1574424255 QMWDDESUHMRJST-LBPRGKRZSA-N 302.334 1.139 30 40 DDEB C=CCN1C(=O)COC2(CCN(Cc3cnn(C)c3)CC2)[C@@H]1C 96062237 WGIOSFKRAGXANO-AWEZNQCLSA-N 318.421 1.188 30 40 DDEB C=CCN1C(=O)CCC[C@]12CCCN(S(=O)(=O)CC)C2 96050029 QXZFNMQJQHVYCL-CQSZACIVSA-N 300.424 1.369 30 40 DDEB C/N=C(/NC)N[C@H]1CCN(c2ccc(Br)cc2)C1 95351509 MWHNLRXTFMWETE-NSHDSACASA-N 311.227 1.823 30 40 DDEB CCOCCN1CCN(c2nnc(C)c(C)c2C#N)C[C@@H]1CC 69697949 ZNNFHQXRBBCPRX-HNNXBMFYSA-N 317.437 1.902 30 40 DDEB N#Cc1ccsc1NC(=O)CN1CCC[C@H]1Cn1cccn1 69741758 FUWPVDDBNFZZKT-ZDUSSCGKSA-N 315.402 1.919 30 40 DDEB O=C(/N=C1\SCCN1C(=O)c1cccnc1)c1cccnc1 556092 KOVMGNIKHKHIIL-SDXDJHTJSA-N 312.354 1.862 30 40 DDEB N#CCN(CC#N)C(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 5060990 AVUBSJFFNIQXCX-LLVKDONJSA-N 300.293 1.054 30 40 DDEB NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](COc2ccc(F)cc2)O1 3821540 YANONWCPCKIWEC-CABCVRRESA-N 322.336 1.916 30 40 DDEB in-vivo CNC(=O)[C@H](C#N)C(=O)c1ccc(Cn2cc(Cl)cn2)o1 101112079 VKHZHJSETDGNAY-SNVBAGLBSA-N 306.709 1.246 30 40 DDEB COC(=O)c1ccc(-c2ccc(/C=N\n3nnnc3N)o2)cc1 359375 VFEFDALJAZDHMA-PXNMLYILSA-N 312.289 1.184 30 40 DDEB COC(=O)c1c(C)[nH]c(/C=N/NC(N)=S)c1-c1ccccc1 496319 FWKBXOZVUROSOD-CAOOACKPSA-N 316.386 1.944 30 40 DDEB C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@](C)(O)[C@H]1CC=C(C)[C@@H]12 4731259 XMJROHDIQQOWTO-NXVNZYLDSA-N 306.358 1.753 30 40 DDEB biogenic N#CC1(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CCC1 63477223 MNEHMEQYUIGLJP-UHFFFAOYSA-N 324.384 1.966 30 40 DDEB C[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 6602500 CHQNGKMQQLDZFJ-KCJUWKMLSA-N 303.274 1.604 30 40 DDEB Cc1nn(CC(=O)NC2CCC(C)CC2)c(=O)c(C#N)c1C 7384632 XAXFTDAKTRGNLU-UHFFFAOYSA-N 302.378 1.427 30 40 DDEB C#CCN(CC(=O)N[C@H]1CCSC1=O)Cc1ccc(C)cc1 96477771 WRRIMUJDCZRKTD-HNNXBMFYSA-N 316.426 1.579 30 40 DDEB CC(=O)Oc1ccc(Br)cc1/C=N/NC(N)=S 408762650 PYRXEWSUCBZNPR-WLRTZDKTSA-N 316.180 1.542 30 40 DDEB C#CCN(Cc1nccn1CC)S(=O)(=O)c1ccccc1 69703269 UKKRXQMMIWLWHP-UHFFFAOYSA-N 303.387 1.727 30 40 DDEB C#CCN(C(=O)CCCc1ccccc1)[C@H]1CCS(=O)(=O)C1 69811676 ZVLYRASFQNPIRU-INIZCTEOSA-N 319.426 1.658 30 40 DDEB N#C[C@@]1(N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1 218503931 AXVTUVRXQHYXTB-OWCLPIDISA-N 316.357 1.986 30 40 DDEB CC1(CO)CCN(CC#CCN2CCC(C)(CO)CC2)CC1 225468663 BTTYVUTXLAZJPZ-UHFFFAOYSA-N 308.466 1.179 30 40 DDEB N#CCCn1ccc(NC(=O)N2CCC(c3cc[nH]n3)CC2)n1 331633758 HMBIYXLJJOWTEP-UHFFFAOYSA-N 313.365 1.931 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(Cl)cc3)[C@@]12C#N 19848409 CPZDYVHLGPNKQY-MRVWCRGKSA-N 316.748 1.775 30 40 DDEB CS(=O)(=O)N[C@H]1CCCN(c2ccc(Cl)cc2C#N)C1 131366681 AKMHJSCGIZAURC-LBPRGKRZSA-N 313.810 1.730 30 40 DDEB C=CCN1CCC[C@@]12CCCN(C(=O)c1cc(OC)no1)C2 1565554368 YMLUBKLBTWHALM-MRXNPFEDSA-N 305.378 1.940 30 40 DDEB Cc1cc(C)nc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@@H]3C2)n1 2086850304 QSDNOVDDZNHOJF-IYBDPMFKSA-N 320.400 1.933 30 40 DDEB C[C@@H]1[C@]2(O)NC(=O)[C@]1(C#N)C(C#N)(C#N)[C@@H](c1ccccc1)[C@H]2C 101014831 AZXRGFZUTBOBIM-ZGEJDYBZSA-N 320.352 1.418 30 40 DDEB CC[C@@H]1CN(CCOc2cccc(C#N)c2)CCN1C[C@H](C)O 106841107 MOAOSJHPORIZHK-DOTOQJQBSA-N 317.433 1.714 30 40 DDEB O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)NC[C@@H]1CCCO1 3301160 MIKZQZDHGDTRNE-MJOIQJIUSA-N 307.306 1.241 30 40 DDEB C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCC(O)CC1 12856125 ARMUAHKDSJSLLK-SNVBAGLBSA-N 307.781 1.995 30 40 DDEB C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1cnn(C)c1)C2 107711619 KSPWTJLMLULZPK-SJORKVTESA-N 305.422 1.994 30 40 DDEB CC[C@@H](NC[C@@H](O)Cn1cc(/C=N/O)c2ccccc21)C(=O)O 28295727 ATQJFHMIOYUAQT-DLURKNANSA-N 319.361 1.263 30 40 DDEB Cn1cc(C#N)c(NC(=O)[C@@H]2CCCN(CC(F)(F)F)C2)n1 91924847 ZIKQHEGUOZPSOG-SECBINFHSA-N 315.299 1.505 30 40 DDEB COc1ccc(C#N)cc1NC(=O)N[C@H](C)C(=O)NC(C)(C)C 69808620 OHTXJLJQESJNBB-SNVBAGLBSA-N 318.377 1.992 30 40 DDEB CCN(C[C@@H]1CCCO1)C(=O)NCCNc1ncccc1C#N 72274260 UZJMYVYUAMHAIG-AWEZNQCLSA-N 317.393 1.576 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)c3ccccc3O)CC2)cn1 89589061 NFVWTAVVZBTJJX-UHFFFAOYSA-N 308.341 1.621 30 40 DDEB CN(C)CC(CN(C)C)C(=O)/C=C\c1ccc2c(c1)OCO2 31960595 AKSYZSURTYBMGJ-ALCCZGGFSA-N 304.390 1.737 30 40 DDEB COC(=O)CN(CC#N)Cc1noc(-c2cccc(Cl)c2)n1 96461791 NWCVXINIKUVVMP-UHFFFAOYSA-N 320.736 1.889 30 40 DDEB CCOc1ccc(-n2nc(C#N)c(N3CCN(C)CC3)n2)cc1 256047223 LFBLKVCOJZXPHC-UHFFFAOYSA-N 312.377 1.289 30 40 DDEB CC[C@@](C)(C#N)NC(=O)CN(C)S(=O)(=O)c1ccccc1 71185037 VLVHQROSGBUHGM-AWEZNQCLSA-N 309.391 1.116 30 40 DDEB CS(=O)(=O)NC[C@@H]1CCCN(Cc2ccccc2C#N)C1 52691828 IQXFIDGQPHKQLI-ZDUSSCGKSA-N 307.419 1.319 30 40 DDEB COC(=O)CC/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)OC 16189751 GXVWQDMHCSCVHE-GDNBJRDFSA-N 309.278 1.489 30 40 DDEB N#Cc1ccc(N2C[C@@H]3CCN(c4cccnc4C#N)[C@@H]3C2)nc1 1889108883 HHCXOPMYIKGWAD-WMLDXEAASA-N 316.368 1.935 30 40 DDEB CCCC(=O)N1CCC[C@H](C(=O)[C@H](C#N)C(=O)NC(C)C)C1 102944139 KUZDEUBFBLPGSN-STQMWFEESA-N 307.394 1.259 30 40 DDEB Cc1nc2n(c1C)CCN(CC(=O)N[C@@](C)(C#N)C(C)C)C2 97201501 OKBSVJYSVGLVQO-INIZCTEOSA-N 303.410 1.370 30 40 DDEB Cc1cnc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cn1 3255311 XWDHTRXHNUQYRR-UHFFFAOYSA-N 324.340 1.889 30 40 DDEB OC[C@@H](O)[C@H](O)/C=N\N(Cc1ccccc1)c1ccccc1 104077086 PXFODPZGCYQHHM-KOJPMJJUSA-N 300.358 1.393 30 40 DDEB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(CCC#N)C2)cc1 58330604 PFLNEFZJWUDOCN-HNNXBMFYSA-N 321.446 1.899 30 40 DDEB N#CCN(CC#N)C(=O)CCc1nnc(-c2ccsc2)o1 58380213 ZCJFNOHARMYNMO-UHFFFAOYSA-N 301.331 1.606 30 40 DDEB C=CCc1cc(CN2CC[C@H](O)C[C@@H]2C(=O)O)ccc1OC 65369988 HPNPFHIXBBLCOD-LSDHHAIUSA-N 305.374 1.834 30 40 DDEB CN1CCN([C@@H](C(=O)/N=C2/NCCS2)c2ccccc2)CC1 68512684 DSVXQCIDFCJUGY-CQSZACIVSA-N 318.446 1.194 30 40 DDEB COc1ccc(CN[C@@H]2CCN(C(C)=O)C[C@@H]2C)cc1C#N 89937462 JLLBIDQMRXAIGU-BLLLJJGKSA-N 301.390 1.913 30 40 DDEB C=CCNC(=O)NC(=O)[C@H](C)SCC(=O)Nc1ccccc1 225691689 DHSZTJUCOXCBHT-NSHDSACASA-N 321.402 1.759 30 40 DDEB CCc1ccc(-n2nc(C#N)c(N3CCN(CC)CC3)n2)cc1 256048893 WXOJIODFFVXNHB-UHFFFAOYSA-N 310.405 1.843 30 40 DDEB N#CC1(NC(=O)CN2CCC[C@H](N3CCCC3)C2)CCCCC1 76681083 SKZSPGPEGMMANB-INIZCTEOSA-N 318.465 1.889 30 40 DDEB N/C(CN1CCOCC1)=N/OCc1cccc2cccnc12 78640071 LNTIIVDNEVNVMK-UHFFFAOYSA-N 300.362 1.356 30 40 DDEB O=S(=O)(/N=C(\O)c1ccc2c(c1)OCO2)c1cccnc1 42323064 HVACDMDOBVSKET-UHFFFAOYSA-N 306.299 1.504 30 40 DDEB CCNc1nc(NCC)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1 8829613 BCVOGWCNVWWBAK-VIZOYTHASA-N 320.313 1.682 30 40 DDEB C/N=C(\NCCCCC1CCCC1)NC[C@@H]1CN(C)CCN1C 88828924 DSVLLLZLGVRUDR-QGZVFWFLSA-N 323.529 1.758 30 40 DDEB C#CCCN1CCN(C(=O)[C@@H](C)Oc2ccc(C#N)cc2)CC1 58190606 ZBUSGSZLEQGLGO-OAHLLOKOSA-N 311.385 1.493 30 40 DDEB N#Cc1ccc(OCCn2c(-c3ncccn3)noc2=O)cc1 58294971 NGAGFPBBWLCBKC-UHFFFAOYSA-N 309.285 1.244 30 40 DDEB N#Cc1c(COC(=O)CNC(=O)c2ccco2)cn2ccccc12 22415438 IIHAITVWVFCKJP-UHFFFAOYSA-N 323.308 1.877 30 40 DDEB Cc1cc(O)nc(N/N=C/c2ccccc2OCC(=O)O)n1 6300218 PYCAYBBLXJEQFR-VIZOYTHASA-N 302.290 1.400 30 40 DDEB N#Cc1ccc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)cc1 71834627 WXFOUOWNEKFQKF-KRWDZBQOSA-N 313.401 1.629 30 40 DDEB Cc1ncc2c(n1)CN(C[C@@H](O)COc1ccc(C#N)cc1)CC2 69490317 PPZALVRDODKTCQ-MRXNPFEDSA-N 324.384 1.455 30 40 DDEB C=CCN(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1 66559816 TYFKHDQYHHPLRF-AWEZNQCLSA-N 310.375 1.770 30 40 DDEB C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cc2ccccc2o1 9949981 YIOKKDHGLPICMH-JTQLQIEISA-N 324.340 1.875 30 40 DDEB NC(=O)c1cccc(OCCC(=O)NCC#Cc2ccccc2)c1 89821635 OKZPFFLEWVYLAX-UHFFFAOYSA-N 322.364 1.722 30 40 DDEB C[C@H](O)CN1CCC(CNCCOc2cccc(C#N)c2)CC1 75602857 MGOCALBTEXNIQI-HNNXBMFYSA-N 317.433 1.619 30 40 DDEB Cc1nc(CN(C)C(=O)Nc2nn(C(C)C)cc2C#N)no1 96004867 ATBLSLICBUSFFJ-UHFFFAOYSA-N 303.326 1.691 30 40 DDEB NC(=S)N/N=C/c1ccc(I)cc1 205575467 KIBIDQWWIGXTBY-VZUCSPMQSA-N 305.144 1.458 30 40 DDEB N#Cc1ccccc1NC(=O)Cn1nnc(-c2ccc(F)cc2)n1 5492115 JYXZPKYDJLUMJJ-UHFFFAOYSA-N 322.303 1.990 30 40 DDEB N#Cc1cccnc1N1CCC[C@H](NS(=O)(=O)C2CC2)C1 1889101145 BPQSAPRJAFAODF-LBPRGKRZSA-N 306.391 1.004 30 40 DDEB CC(=O)C(=NNc1c(C)n(C)n(-c2ccccc2)c1=O)C(C)=O 135428 KEVJMVTUSKUTCR-UHFFFAOYSA-N 314.345 1.430 30 40 DDEB CCCCCN/C(=N/C1CC1)NCC(=O)NCc1ccco1 72657521 FYNPQIAVFAORNH-UHFFFAOYSA-N 306.410 1.784 30 40 DDEB N#Cc1ccsc1C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1 78788897 CSDZSMHMMYBFKM-OLZOCXBDSA-N 305.403 1.291 30 40 DDEB CCNS(=O)(=O)c1ccc(/C=C/C(=O)N(C)CCC#N)cc1 58210919 YGBVOBVDSTZZNS-JXMROGBWSA-N 321.402 1.370 30 40 DDEB Cc1nn(C/C(N)=N/OC(=O)c2cccs2)c(C)c1[N+](=O)[O-] 36612150 ZBKZFEAPDVOGCR-UHFFFAOYSA-N 323.334 1.599 30 40 DDEB COC(=O)[C@@H]1C(=O)/C(=C\Nc2ccncc2)C(=O)CC1(C)C 100734282 MVNCKTJJRFRZRD-FUWURINLSA-N 302.330 1.735 30 40 DDEB C[C@](C#N)(NC(=O)Cn1cc(C(F)(F)F)ccc1=O)C1CC1 5325064 BSZKOODTNBDUSJ-CYBMUJFWSA-N 313.279 1.676 30 40 DDEB C#CCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc1 65614727 PPTOWOCITYJYPI-AWEZNQCLSA-N 316.382 1.664 30 40 DDEB C=CCN1C(=O)C(=O)N(Cc2ncc(-c3cccs3)o2)C1=O 67428223 FVDHQMWDCHVDOA-UHFFFAOYSA-N 317.326 1.880 30 40 DDEB COc1cccc(C(=O)N2CCN(c3ncccc3C#N)CC2)c1 19834997 LEEFFNDNBPMHFH-UHFFFAOYSA-N 322.368 1.924 30 40 DDEB C[C@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)[C@@H]1CN 70177416 SGNUMYNBMMEMSY-SWLSCSKDSA-N 307.419 1.447 30 40 DDEB COC[C@H](C)N/C(N)=N/C[C@H]1CCN(c2ccccc2OC)C1 72272555 OERJUZNQVDISLE-UONOGXRCSA-N 320.437 1.461 30 40 DDEB N#Cc1ccc(NC2CCN(S(=O)(=O)C3CC3)CC2)cn1 84935448 SPBOFTZCXRBSGN-UHFFFAOYSA-N 306.391 1.322 30 40 DDEB C[C@@H]1C[C@@H]1N/C(=N/CCc1cccs1)NCC(=O)N(C)C 80381428 ILFBWPRTVJUKRD-YPMHNXCESA-N 308.451 1.322 30 40 DDEB C=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1ccc(F)cc1 96184349 WDRPFKKSSIWPMD-LSDHHAIUSA-N 310.394 1.849 30 40 DDEB N#Cc1cnc(N2CCN(c3ccncn3)CC2)c(Cl)c1 1155103670 SBJRXQVMCGLCNM-UHFFFAOYSA-N 300.753 1.723 30 40 DDEB Cn1cnnc1CN1CCC[C@@H](COc2cc(C#N)ccn2)C1 1776001536 YSTAHNROASUKBY-CQSZACIVSA-N 312.377 1.373 30 40 DDEB O=C1O[C@@H](CN2CCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1 1684416 HLKJBTYCFCJCMQ-NGPAHMQLSA-N 308.294 1.438 30 40 DDEB NC(=S)N/N=C(\c1ccccc1)c1cc([N+](=O)[O-])ccc1N 5589493 DVSDWQVWTGJVHB-GHRIWEEISA-N 315.358 1.763 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1ccc(O)cc1O)C31CC1 100058726 AOSRHVBECSSYLY-LHTWWQHYSA-N 324.336 1.629 30 40 DDEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)cc1 4540478 GEQBHEMPBZLWJP-CQSZACIVSA-N 305.330 1.713 30 40 DDEB Cc1sc(NC(=O)CSc2nnnn2C)c(C#N)c1C 4882491 HQKLOFSOOINVKF-UHFFFAOYSA-N 308.392 1.491 30 40 DDEB Cc1cc(=O)c(C(=O)OCC#N)nn1-c1ccc(Cl)cc1 12814130 KSKVGYWRYKUZST-UHFFFAOYSA-N 303.705 1.875 30 40 DDEB Cc1cn2c(n1)CC[C@H](NC(=O)[C@H](C)Oc1ccccc1C#N)C2 65474252 ZWWIUWCQPJGQKU-ZFWWWQNUSA-N 324.384 1.962 30 40 DDEB N#Cc1oc2ccccc2c1NC(=O)CSc1n[nH]c(N)n1 6547771 PAUCUIXUWHVLLL-UHFFFAOYSA-N 314.330 1.736 30 40 DDEB CC(C)N/C(=N\C#N)SCC(=O)NCCc1ccccc1 4955397 UUQKTLWEMVFAAT-UHFFFAOYSA-N 304.419 1.914 30 40 DDEB N/C(=N/Cc1ccccn1)N1CCN(c2ccccc2F)CC1 95948283 JIDMBQJNJKYRAS-UHFFFAOYSA-N 313.380 1.858 30 40 DDEB CCOCCC/N=C(/NCC[C@@H](C)OC)NCc1ccccn1 75127738 PHCAFFVQZCXOOV-OAHLLOKOSA-N 322.453 1.968 30 40 DDEB C=CCN1C(=S)NN[C@@]1(O)c1cccc(Br)c1 67321222 MPULVMRQTIIFMB-NSHDSACASA-N 314.208 1.432 30 40 DDEB N#CC1(NC(=O)COc2ccc(C(N)=O)cc2)CCCCC1 7091024 RFFYLGYTURGCJF-UHFFFAOYSA-N 301.346 1.507 30 40 DDEB N#Cc1ccc(CN2CC[C@@H](NC(=O)c3ccoc3)C2=O)cc1 192123611 ROGKXLVKBPKDFC-OAHLLOKOSA-N 309.325 1.682 30 40 DDEB CS(=O)(=O)N[C@@H]1CCCN(C(=O)Nc2ccc(C#N)cc2)C1 32916636 RPTZCNRBXPRDFT-CYBMUJFWSA-N 322.390 1.104 30 40 DDEB N#CCCn1cc(/C=N/NC(N)=S)c(-c2ccc(F)cc2)n1 3188628 GNFQHOSHQDXZGA-QGMBQPNBSA-N 316.365 1.770 30 40 DDEB C=CCNC(=O)[C@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1 26478700 AFCONLUTFNYAHC-NSHDSACASA-N 300.362 1.046 30 40 DDEB C[C@H](C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)n1cncn1 27578597 YWOGDIHRDAEBTL-CQSZACIVSA-N 324.388 1.055 30 40 DDEB CCN(C[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc(C#N)cc1 58391856 KYOHYHHEWQWNLQ-LLVKDONJSA-N 310.375 1.378 30 40 DDEB C=CCN1/C(=N/C(=O)CCC)S[C@H]2CS(=O)(=O)C[C@@H]21 13136648 XMTQMOBJTDTIHE-QQAMUFINSA-N 302.421 1.070 30 40 DDEB C=CCNC(=O)c1ccc(OC)c(S(=O)(=O)NC2CC2)c1 7131166 GFZBJVDIFAIAHB-UHFFFAOYSA-N 310.375 1.052 30 40 DDEB N#C[C@H](NC(=O)[C@H]1CCC(=O)N1)c1ccc(Cl)c(Cl)c1 68456917 JANQXPUKIZJTRA-MNOVXSKESA-N 312.156 1.953 30 40 DDEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nccs2)c1 16641616 KBUQLWPFZFVJQG-UHFFFAOYSA-N 321.383 1.307 30 40 DDEB N#Cc1ccc(S(=O)(=O)NCc2nnc3ccccn23)cc1 8515521 SQBHTAPVNBGPTB-UHFFFAOYSA-N 313.342 1.079 30 40 DDEB CCC[C@H]1NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O 8734067 JKFFXOFVYZHUHI-GFCCVEGCSA-N 300.318 1.217 30 40 DDEB N#CCN1CCN(C(=O)c2ccc(Br)c(O)c2)CC1 97050620 RAGIMTNYSUXTIU-UHFFFAOYSA-N 324.178 1.436 30 40 DDEB CCC(=O)N1CC[C@@H](NC(=O)N[C@H](C)c2cccc(C#N)c2)C1 89941574 QCMVZWYWRMNFSV-IUODEOHRSA-N 314.389 1.929 30 40 DDEB CC[C@@H](C)[C@@H](C(=O)O)N(C)S(=O)(=O)c1cncc(C#N)c1 567846410 WELSNDJFIJUOCM-SKDRFNHKSA-N 311.363 1.073 30 40 DDEB CC/N=C(\NCC)NCc1cccc(N2CCCS2(=O)=O)c1 184845949 RWUQRJGXZNAJDN-UHFFFAOYSA-N 324.450 1.302 30 40 DDEB CS(=O)(=O)[C@@H](CO)/C(=N/O)c1ccc(Cl)cc1Cl 96524657 SZGWZNZZRUJWBG-CVZWZAMJSA-N 312.174 1.577 30 40 DDEB N#CCCCCS(=O)(=O)N1CC[C@@H](CN2CCCCC2)C1 96428572 DPSNORUYLDKELQ-HNNXBMFYSA-N 313.467 1.818 30 40 DDEB C#CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O 1053424 REUOQSWDTXQCKV-BENRWUELSA-N 318.354 1.786 30 40 DDEB COC(=O)[C@H](CC#N)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC 209085918 QVTOOWHELURIDU-NXEZZACHSA-N 314.338 1.146 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)c1cnc(Cc2ccc(F)cc2)s1 100730468 FQBLZXSLFWTARS-NSHDSACASA-N 317.345 1.941 30 40 DDEB CC(C)[C@H](Nc1cccc(F)c1C#N)C(=O)N1CCOCC1 79109220 XWZUQMQRYFSLEZ-HNNXBMFYSA-N 305.353 1.993 30 40 DDEB CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(O)cc2)c1=O 2581683 WWURDPCILFJHQC-CAOOACKPSA-N 312.333 1.171 30 40 DDEB N#CCc1ccc(OCC(=O)N2CCO[C@H]3CCC[C@H]32)cc1 71830069 QNIVHOYTTBJPKX-CVEARBPZSA-N 300.358 1.911 30 40 DDEB CCC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 97001036 WYVDEOJGGQWBIT-UHFFFAOYSA-N 322.386 1.824 30 40 DDEB COc1ccc(Cl)cc1NCCC(=O)N1CCOC[C@@H]1C#N 76042320 PCUYEFYJUFPXEU-LBPRGKRZSA-N 323.780 1.902 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)cn1 195535279 ZCLYBALNIZCTDC-UHFFFAOYSA-N 324.359 1.984 30 40 DDEB CC[C@@H](CO)N1CCN(C(=O)Nc2ccc(F)cc2C#N)CC1 85619462 MPCMUENUJBXXMP-AWEZNQCLSA-N 320.368 1.618 30 40 DDEB O=C(OCC#Cc1ccccc1)c1sccc1-n1cnnn1 56232344 ZWAFZGXDSBCSLD-UHFFFAOYSA-N 310.338 1.932 30 40 DDEB COc1ccc(O)c(/C=N/c2ccc(S(N)(=O)=O)cc2)c1 172364 CSDKEBNKFQSWDP-CXUHLZMHSA-N 306.343 1.799 30 40 DDEB CN(C)c1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N 12421024 IGTMTROAPJKZDH-UHFFFAOYSA-N 320.374 1.530 30 40 DDEB Cc1ccc(C2=NNC(=O)C(=O)/C2=N/Nc2ccccc2)cc1 100136275 VKNQAMSXZOJKDX-HMMYKYKNSA-N 306.325 1.866 30 40 DDEB C=CCn1c(N)nnc1SCC(=O)NC1(C#N)CCCC1 40497749 OFQQMLYJUMWRRY-UHFFFAOYSA-N 306.395 1.091 30 40 DDEB Cc1nc2c(cc1C(=O)Nc1nc(C#N)c(C#N)[nH]1)c(C)nn2C 32809376 AUGOLWFBMDTKOR-UHFFFAOYSA-N 320.316 1.304 30 40 DDEB CC(C)CN1CCO[C@H](CNC(=O)c2cccc(C#N)c2)C1 28011869 MNDMFKNBKULGAQ-MRXNPFEDSA-N 301.390 1.645 30 40 DDEB CN1N=C(N)/C(=N/Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O 6056583 DVKPAJAVAXCIPL-LSCVHKIXSA-N 319.674 1.871 30 40 DDEB C=CCNC(=S)Nc1ccc(N2CCOCC2)c2nonc12 13754420 BVYPWYXRPVPOCN-UHFFFAOYSA-N 319.390 1.532 30 40 DDEB C#CCN(Cc1ccco1)[C@H]1CCN(CC(F)(F)F)C1=O 71896994 XULCYLOACYUMCW-LBPRGKRZSA-N 300.280 1.878 30 40 DDEB C=C(Cl)CS(=O)(=O)N1CCC[C@@H](c2nc(C)no2)C1 95993343 URXQYURVVORWQI-SNVBAGLBSA-N 305.787 1.640 30 40 DDEB N#CCCn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O 32783014 NKFJNNDUQMXJMU-UHFFFAOYSA-N 310.273 1.404 30 40 DDEB O=C(O)CCn1cc(/C=N/O)c(-c2ccc([N+](=O)[O-])cc2)n1 72238815 BZQVRKPMUSJGMY-VGOFMYFVSA-N 304.262 1.741 30 40 DDEB C=CCN1CC2(CCN(Cc3cccnc3)CC2)OCC1=O 96062140 YXYWMBAXPQGMOO-UHFFFAOYSA-N 301.390 1.461 30 40 DDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1O 1529454231 KJCWSBVANYKPGB-MVKIMTKESA-N 308.337 1.779 30 40 DDEB CSc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1 5055165 ULHKFSTYKHPEOR-FBWGLTFQSA-N 323.399 1.805 30 40 DDEB Cc1ccc(NC(=O)CN2C(=O)/C(=N\N)c3ccccc32)cc1 5730515 VTZUZOPHVCBFLX-SILNSSARSA-N 308.341 1.643 30 40 DDEB C[C@H]1C[C@H]2OC(=O)[C@]3(C)[C@H]2[C@H](O[C@@]3(C)O)[C@@]2(C)C(=O)C=C[C@H]12 5752142 CNIULSUYTFOEHN-WEWBHDCRSA-N 306.358 1.443 30 40 DDEB N#Cc1cccc(CN2CCO[C@H](C(=O)N3CCCCC3)C2)c1 1888843135 KLFORMRVSDMAOT-KRWDZBQOSA-N 313.401 1.772 30 40 DDEB C#CCn1/c(=N/C(=O)c2ccn(C)n2)sc2cccc(F)c21 101070597 LWKRDPGADDEAEN-ICFOKQHNSA-N 314.345 1.950 30 40 DDEB COc1ccc(/C(C)=N\N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1 1198897 QIOOUWZCADDWBS-OUZNOSRWSA-N 321.358 1.482 30 40 DDEB CCN(Cc1ccc(C#N)cc1F)C(=O)C1=NN(C)C(=O)CC1 40535148 VXLLNEMSRKAELW-UHFFFAOYSA-N 316.336 1.654 30 40 DDEB COc1cc(/C=N/C2C3(C)CN4CN(C3)CC2(C)C4)ccc1O 32106712 VABOBPXOTDYAFJ-FBCYGCLPSA-N 315.417 1.803 30 40 DDEB N#Cc1cccnc1NCCNS(=O)(=O)c1cccs1 47280609 ASSPMPBGQRWEMW-UHFFFAOYSA-N 308.388 1.405 30 40 DDEB C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1F 48231024 BVTTYPWUIJMGTE-VIFPVBQESA-N 302.309 1.268 30 40 DDEB C=CCNS(=O)(=O)c1ccc(OC)c(N2CCCC2=O)c1 113950222 CMQGFIXODUXNSI-UHFFFAOYSA-N 310.375 1.286 30 40 DDEB N#Cc1cccnc1N1CCN(C[C@@H](O)c2ccccc2)CC1 69811835 UWLKEVUHAPHSHU-QGZVFWFLSA-N 308.385 1.809 30 40 DDEB CCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1cc(C#N)c[nH]1)CC2 95406941 GSZQSTRXHDINOY-KGLIPLIRSA-N 303.362 1.278 30 40 DDEB C[C@H]1CCCC[C@H]1C(=O)NS(=O)(=O)c1cncc(C#N)c1 408504915 ZRFLWSHYBHEDHP-GXFFZTMASA-N 307.375 1.584 30 40 DDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1cccc(C(=O)NC)c1 89967877 IASPWXRNPLCFCK-CQSZACIVSA-N 316.401 1.937 30 40 DDEB C[C@H](Cn1cccn1)NC[C@H](O)COc1ccc(C#N)cc1 69777886 KJLFKLMNYPFPHI-HIFRSBDPSA-N 300.362 1.173 30 40 DDEB Cc1cc(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)no1 74511096 IPQKBOFEJMKDJF-UHFFFAOYSA-N 311.345 1.141 30 40 DDEB C/N=C1/S[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C 5638816 ULDSGZCTGQDGQA-NJERVBSYSA-N 322.346 1.483 30 40 DDEB N#C[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 3976077 SYOKIDBDQMKNDQ-HHUWHTLVSA-N 303.406 1.174 30 40 DDEB world C=CCN1CCC[C@]12CCCN(C(=O)c1ncc(OC)cn1)C2 1614940410 JZMAWWNOOUMSCA-KRWDZBQOSA-N 316.405 1.742 30 40 DDEB CC(=O)C(=CNc1c(C)n(C)n(-c2ccccc2)c1=O)C(C)=O 1650932 HDYBCKHXXAGRJR-UHFFFAOYSA-N 313.357 1.958 30 40 DDEB C=CCOc1ccccc1C=C1C(=O)N(C)C(=O)N(C)C1=O 3135005 ICEGGZIPPLSFCO-UHFFFAOYSA-N 300.314 1.685 30 40 DDEB CCOc1cccc(N2CCN(c3nccnc3C#N)CC2)n1 106487712 KLYWILLHODKNOR-UHFFFAOYSA-N 310.361 1.469 30 40 DDEB Cc1cc(C)n(NC(=S)NC(=O)CC(C)C)c(=O)c1C#N 2136381 YJPQDUDJUXMNSZ-UHFFFAOYSA-N 306.391 1.328 30 40 DDEB COCCOCC(=O)N[C@H](C#N)c1c(F)cccc1Cl 95396513 FEBLFNJFNXWCOP-LLVKDONJSA-N 300.717 1.823 30 40 DDEB C/N=C1\S/C(=C/c2ccc(OCC(=O)O)cc2)C(=O)N1C 4704693 KGYQQFCYDKENCF-XBOVJTPTSA-N 306.343 1.682 30 40 DDEB C=CCn1nnnc1SCC(=O)Nc1ccccc1OC 7636359 WGOZUXUARXUAGW-UHFFFAOYSA-N 305.363 1.599 30 40 DDEB N#Cc1ccc(N[C@@H](Cc2ccccc2)C(N)=O)c([N+](=O)[O-])c1 95975073 NUCCKVGLXICNOM-AWEZNQCLSA-N 310.313 1.975 30 40 DDEB C=CC/N=C(\NCCOC)NCc1ncc(C)c(OC)c1C 75583053 MPVBQSFEZFDGER-UHFFFAOYSA-N 306.410 1.575 30 40 DDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)Cc2cccs2)C1 225799602 RVCSDTJPZYUKLL-NSHDSACASA-N 314.370 1.632 30 40 DDEB COc1c(Cl)cc(/C=C2/NC(=S)NC2=O)cc1OCC#N 5720085 KYZONHBHPQALHK-WEVVVXLNSA-N 323.761 1.596 30 40 DDEB C/N=C1/S[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C 100454530 NYXHPFHXLCHMOS-VVLLMFOMSA-N 319.386 1.777 30 40 DDEB Cn1cc(C(=O)N2CCN([C@@H](C#N)C3CCCCC3)CC2)cn1 54345324 XDUSTRHIUQVAAV-INIZCTEOSA-N 315.421 1.650 30 40 DDEB CCC[C@@H](C#N)NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O 95393754 BKPGFENIRKLDPE-LBPRGKRZSA-N 320.393 1.440 30 40 DDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccco1 8300642 ARVCTMNPHCAYHJ-MELADBBJSA-N 303.431 1.587 30 40 DDEB biogenic,in-vitro CC(=O)/C(=C/NC(=S)C(N)=S)C(=O)Nc1ccccc1 104305041 WSORKKFJDDYQAF-YFHOEESVSA-N 307.400 1.301 30 40 DDEB C=C1C[C@@H](OC(C)=O)[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@@H]2[C@H]1C[C@H]1O[C@]21C 104154569 CZIGIXZHIBZWBA-GXFALLQDSA-N 306.358 1.849 30 40 DDEB CN(Cc1ccc(Cl)s1)c1c(C#N)c(=O)n(C)c(=O)n1C 14183300 JCMYTBHDKBWOMR-UHFFFAOYSA-N 324.793 1.307 30 40 DDEB NC(=O)COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1 4712055 MCCVYPNZRLDUML-CAOOACKPSA-N 315.289 1.300 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCC(c2cn[nH]c2)CC1 97202953 GLLULWXTAGXNGW-INIZCTEOSA-N 303.410 1.644 30 40 DDEB CCOC(=O)[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217995955 HWZBNKSKORMJGQ-AAEUAGOBSA-N 313.762 1.959 30 40 DDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C#N)C(=O)O 218080611 MQSJZEFYMXXJQY-SGMGOOAPSA-N 309.343 1.190 30 40 DDEB Cc1nn2cccnc2c1/C(O)=N/S(=O)(=O)CCC(C)C 95395398 CAGQUDKOWXDANO-UHFFFAOYSA-N 310.379 1.718 30 40 DDEB COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1cccc(C#N)c1 96183863 HHTJCHLOAXZNJN-CABCVRRESA-N 313.357 1.020 30 40 DDEB N/C(=N\C(=O)c1cc(Cl)nc(Cl)c1)N1CCOCC1 33374229 SNGLKVLNLPLZHB-UHFFFAOYSA-N 303.149 1.176 30 40 DDEB CN(C)/C(N)=N/CCN1CCN(c2cccc(Cl)c2)CC1 153315969 SKCYMUGRXJWHOC-UHFFFAOYSA-N 309.845 1.338 30 40 DDEB C=CCc1ccc(OCc2nc(N)nc(N(C)C)n2)c(OC)c1 16341321 YDUVMLQZJRLEIR-UHFFFAOYSA-N 315.377 1.836 30 40 DDEB C=CCN1CCO[C@H]2CN(C(=O)c3csc(C)n3)CC[C@H]2C1 1565554490 SPOVKSLXFGOBQH-ZFWWWQNUSA-N 321.446 1.800 30 40 DDEB CN(C)[C@H](CNC(=O)/C(O)=N/c1nccs1)c1ccco1 50157622 NZEDDKQZNVKPHW-SECBINFHSA-N 308.363 1.743 30 40 DDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1 5831881 XAIPMDHFAGPZDH-AWEZNQCLSA-N 305.330 1.626 30 40 DDEB biogenic CCN(CC)S(=O)(=O)c1ccc(NN=C(C#N)C#N)cc1 358155 LVEFECNYMPBHFS-UHFFFAOYSA-N 305.363 1.532 30 40 DDEB Cn1cc(C[C@@H]2CC(=O)N(Cc3ccccc3C#N)C2=O)cn1 72675421 VUWOCFWVRBEZGW-OAHLLOKOSA-N 308.341 1.410 30 40 DDEB C#CCN1CCN(CC(=O)Nc2sc(C)c(C)c2C)CC1 89945386 CYGUUICWYZUTHS-UHFFFAOYSA-N 305.447 1.863 30 40 DDEB NS(=O)(=O)c1ccc(N/N=C/c2ccccc2)c([N+](=O)[O-])c1 5414075 RRYNAYLWPLVORE-OQLLNIDSSA-N 320.330 1.688 30 40 DDEB C=CCN1C(=O)C(=O)N(CC(=O)N(CC)C2=CCCCC2)C1=O 6552856 PVQRGKVIDMOAJV-UHFFFAOYSA-N 319.361 1.270 30 40 DDEB C#CCOc1ccccc1CN(C)S(=O)(=O)Cc1ccon1 96427943 RGYJUJCKEXLGCP-UHFFFAOYSA-N 320.370 1.648 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H]1CCCN1C 71830040 VILJZROQTAOBSO-CYBMUJFWSA-N 316.405 1.006 30 40 DDEB C=C[C@@H](C)NC(=O)c1cc(S(N)(=O)=O)cc(Cl)c1F 97020906 FHSOGZPNPCQHAF-ZCFIWIBFSA-N 306.746 1.431 30 40 DDEB CC(=O)O[C@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C 35465080 NEIIKBWBBCJSQU-BTIVGGMCSA-N 306.358 1.897 30 40 DDEB biogenic,in-vitro CCCCS(=O)(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225490247 KKFSPINFWMKMGX-LBPRGKRZSA-N 324.406 1.321 30 40 DDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)Cn2cccc2)C1 225485104 HISKCLOMHZHUQO-CYBMUJFWSA-N 311.345 1.220 30 40 DDEB CCO[C@@H]1CCCN(CCS(=O)(=O)c2ccc(C#N)cc2)C1 81513568 LIJCSLSHASHWRA-OAHLLOKOSA-N 322.430 1.833 30 40 DDEB CN(C)c1ncnc2c1CCN(C(=O)c1cccc(C#N)c1)CC2 96255409 OPCCLEXDJGHEPH-UHFFFAOYSA-N 321.384 1.655 30 40 DDEB CCN1C[C@@H](NS(=O)(=O)c2ccc(F)c(C#N)c2)[C@H](C)C1 76058529 RAXSDFZYZAPKJG-QMTHXVAHSA-N 311.382 1.316 30 40 DDEB CC(=O)c1c(/C=C/N(C)C)nc2nonc2c1/N=C\N(C)C 4580117 JBIZXFHPZRLQLX-RRLYPUMESA-N 302.338 1.574 30 40 DDEB N#Cc1ccc(N2C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C2)nc1 1888850023 RKGSLWGZQJWBSJ-GASCZTMLSA-N 318.336 1.579 30 40 DDEB CCOc1ccc(N2C[C@H](/C(O)=N/c3ncn[nH]3)CC2=O)cc1 23141314 LXEQDXUDJDFHFD-SNVBAGLBSA-N 315.333 1.845 30 40 DDEB Cn1cccc1C(=O)Nc1ccc(-n2cc(C#N)c(N)n2)cc1 95396719 CLOMBWAFJMQRAH-UHFFFAOYSA-N 306.329 1.917 30 40 DDEB CCNC(=O)CN1CCN(c2c(F)cc(C#N)cc2F)CC1 58292893 CVKOQVPCXRNALS-UHFFFAOYSA-N 308.332 1.095 30 40 DDEB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC#N)cc1 3372316 RVBQZWWNFVBDPO-JXMROGBWSA-N 322.386 1.797 30 40 DDEB C=CCOC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)CC)C2 107751898 DUARLIJWMANCMA-KBPBESRZSA-N 303.424 1.410 30 40 DDEB C=CCOc1ccc(Cl)c(C(=O)N2CC[C@@H](C(N)=O)C2)n1 65493968 BXPFUOYBXPNXKY-SECBINFHSA-N 309.753 1.247 30 40 DDEB COC(=O)C(C)(C)N(C)C(=O)[C@H](C)Oc1ccccc1C#N 65554194 ZCRGAUBCEUMCHT-NSHDSACASA-N 304.346 1.736 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)CCc1ccc(OC(F)(F)F)cc1 67619588 HUFYYNNNECXYFE-LLVKDONJSA-N 314.263 1.973 30 40 DDEB C#CCNC(=O)[C@H](CCSC)NC(=O)c1ccccc1OC 8132435 MROIWZJFKNOORT-ZDUSSCGKSA-N 320.414 1.296 30 40 DDEB N/C(=N/CCCN1CCCCCC1=O)NCCc1ccccn1 71847213 JYDBTUJEKVVCJT-UHFFFAOYSA-N 317.437 1.321 30 40 DDEB C=C(Cl)CN1CCN(CC(=C)Cl)[C@H](C(=O)N(C)C)C1 95972727 PDDVSFWMMJDYHR-LBPRGKRZSA-N 306.237 1.566 30 40 DDEB C[C@H]1CN(C(=O)C2(C#N)CCC2)CCN1C(=O)C1(C#N)CCC1 75178689 OHKTWHXUTBJXKP-ZDUSSCGKSA-N 314.389 1.433 30 40 DDEB COc1cc([C@H]2NC(=S)N(N)C(C)=C2C(C)=O)ccc1O 408731208 LGWJJJSSAHSJRX-CYBMUJFWSA-N 307.375 1.369 30 40 DDEB C/N=C(/NCc1ccco1)NCc1cccnc1-n1cccn1 71799781 NCIJPSDAYWGPKT-UHFFFAOYSA-N 310.361 1.726 30 40 DDEB C#CCN1CCCC[C@H]1C(=O)N1CCC[C@H](N2CCCC2)C1 71886426 SMHYKYFBDQUIMX-IRXDYDNUSA-N 303.450 1.561 30 40 DDEB N#Cc1ccnc(OC[C@H]2CCCN(S(=O)(=O)C3CC3)C2)c1 1776001143 AMWKNZVAHQNFSW-ZDUSSCGKSA-N 321.402 1.536 30 40 DDEB O=C(O)CC/C(=N\Nc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O 16385165 ZVEIPQJMMWHBQQ-NTUHNPAUSA-N 315.669 1.966 30 40 DDEB CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(F)cc2)c1=O 1100608 AZZNVTOXIJAGKS-QGMBQPNBSA-N 314.324 1.605 30 40 DDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccc(Cl)cc1 100162075 HHDQFQIBVZOABA-FPMFFAJLSA-N 314.732 1.529 30 40 DDEB COC(=O)C[C@H]1C=C[C@H](OC)[C@@]2(C)C(=O)C(OC)=CC(=O)[C@@H]12 6442446 ZVIXZWVDYMJGBD-TZVXFTMNSA-N 308.330 1.055 30 40 DDEB N#Cc1cccnc1NC[C@H]([C@H]1CCOC1)N1CCOCC1 58229951 FBQCQUYGLJAEOL-LSDHHAIUSA-N 302.378 1.102 30 40 DDEB Cc1nn(CCC(=O)Nc2cccc(F)c2)c(=O)c(C#N)c1C 12814957 PBLFENCURKUKDN-UHFFFAOYSA-N 314.320 1.900 30 40 DDEB COC(=O)[C@@H](NC(=O)COc1ccc(C#N)cc1)c1ccccc1 64844193 ZFDHOWLIQACKIP-KRWDZBQOSA-N 324.336 1.968 30 40 DDEB C=CCN(CC(=O)N1CCNC(=O)C1)[C@H]1CCc2ccccc21 71812719 UXVGVIIXPDYZMM-INIZCTEOSA-N 313.401 1.120 30 40 DDEB C=CCNC(=O)c1ccc(N2CCC[C@@H]2C(=O)N(C)C)nc1 89310375 FLDGFELKXFBQHC-CYBMUJFWSA-N 302.378 1.054 30 40 DDEB N#CC1(C(=O)N2CC[C@]3(CC(=O)N(c4ccccn4)C3)C2)CC1 96239187 NSDBGJBYOAQXMR-INIZCTEOSA-N 310.357 1.341 30 40 DDEB Oc1c(/C=N/N2CCOCC2)cc2c3c1CCCN3CCC2 239457 WGNMCNGAXSUUGV-LDADJPATSA-N 301.390 1.757 30 40 DDEB COc1ccc(C(=O)N2CCN([C@@H](C)CC#N)CC2)c(OC)c1 53641636 DPNYBSHJCRPUJY-ZDUSSCGKSA-N 317.389 1.764 30 40 DDEB CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CCCO1 47010568 NPURDODEUQYRBP-MRXNPFEDSA-N 301.390 1.627 30 40 DDEB c1ccc(C/N=C(/NCCN2CCOCC2)NCC2CC2)cc1 78808839 LXKOFGAFNCTPRO-UHFFFAOYSA-N 316.449 1.464 30 40 DDEB N#CCCNC(=O)CN1CCCN(Cc2ccc(F)cc2)CC1 22983448 XCUQIYZUIFANKY-UHFFFAOYSA-N 318.396 1.363 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)c1nnn(-c2ccccc2Cl)c1C 102765845 FJKOEIXUNDYRLL-VIFPVBQESA-N 317.736 1.298 30 40 DDEB CNCC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F 103711487 JEJVSWNZHUQRQI-UHFFFAOYSA-N 302.165 1.493 30 40 DDEB CC(C)CNC(=O)[C@@H]1CSCN1C(=O)c1cccc(C#N)c1 71185550 HZEYJCGEZDMBLD-AWEZNQCLSA-N 317.414 1.846 30 40 DDEB Cc1ncc(/C(O)=N/S(=O)(=O)c2c(C)nn(C)c2C)s1 71803798 VBGJBRJCQSVVDW-UHFFFAOYSA-N 314.392 1.495 30 40 DDEB O=S(=O)(/N=C(\O)C[C@H]1CCCO1)N1CCc2ccccc21 78556629 XUZHENGKTLTTNR-GFCCVEGCSA-N 310.375 1.820 30 40 DDEB COc1ccc(S(=O)(=O)N/N=C\c2ccncc2)c(OC)c1 32578341 CLFUROGGNIGXIK-YBEGLDIGSA-N 321.358 1.411 30 40 DDEB N#Cc1cccnc1OC1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 96119256 AOWXUIWRQWFJEH-UHFFFAOYSA-N 324.340 1.325 30 40 DDEB COC[C@]1(C)NC(=O)N(CC#Cc2ccc(Cl)cc2)C1=O 96455635 MGIMBZWHSWUNNM-HNNXBMFYSA-N 306.749 1.648 30 40 DDEB Cc1cc(C)c(NC(=O)C[N+]23CN4CN(CN(C4)C2)C3)c(C)c1 19229524 VVWXUHLQJBQIOT-UHFFFAOYSA-O 316.429 1.059 30 40 DDEB Cc1c(C#N)c(SCC(=O)N2CCNC2=O)nc2c1CCC2 9835601 NYCJQXGSVBSCKC-UHFFFAOYSA-N 316.386 1.394 30 40 DDEB CCO/C(O)=N/c1nnc(SCC(=O)NCC(C)C)s1 32891728 QTXMPMHOLOKUFC-UHFFFAOYSA-N 318.424 1.984 30 40 DDEB C[C@H]1C[C@H](N2CCN(c3cccc(F)c3C#N)CC2)C(=O)O1 42133586 SYCLWMKQLYYBGK-NHYWBVRUSA-N 303.337 1.523 30 40 DDEB N#Cc1ccc(COC(=O)c2cnc3ncccn3c2=O)cc1 6603583 OHCVRKJNKCDABL-UHFFFAOYSA-N 306.281 1.318 30 40 DDEB N#Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(N)=O)c1 26676320 XTFMJBZZWQOOMP-OAHLLOKOSA-N 308.341 1.776 30 40 DDEB N=C(NO)N/N=C\c1cccc(I)c1 31771775 SJZFOWMIKUMQCO-WZUFQYTHSA-N 304.091 1.128 30 40 DDEB CCc1nn(Cc2cccc(C(=O)O)c2)c(=O)c(C#N)c1CC 564984099 OBDBHPKBGOICJK-UHFFFAOYSA-N 311.341 1.986 30 40 DDEB COC(=O)[C@@H](O)C1CCN(Cc2cc(C#N)ccc2F)CC1 96483403 CVDKPWVMHJRMMH-HNNXBMFYSA-N 306.337 1.443 30 40 DDEB C#Cc1cccc(N(C)S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 96414228 NZOFHFZMGAPJKB-STQMWFEESA-N 308.403 1.458 30 40 DDEB C#CCNC(=O)N1CCC(C(=O)c2ccc(OC)cc2)CC1 65606586 SCTIKFDHCAWUCN-UHFFFAOYSA-N 300.358 1.933 30 40 DDEB C[C@@H](Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(C#N)cc1 5194006 VXYUQYWUTAFTAU-MRVPVSSYSA-N 314.374 1.632 30 40 DDEB OC[C@@H](O)[C@@H](O)/C=N\N(Cc1ccccc1)c1ccccc1 17380779 PXFODPZGCYQHHM-CJJLDCHQSA-N 300.358 1.393 30 40 DDEB N#Cc1ccc(S(=O)(=O)N(C[C@H]2CCOC2)C2CC2)cc1 32469178 XSEZGVJDVSNVTN-CYBMUJFWSA-N 306.387 1.748 30 40 DDEB Cc1cc(NC(=O)N2CCN(c3ncccc3C#N)CC2)no1 24573507 ZSNKZFHKIUCALC-UHFFFAOYSA-N 312.333 1.604 30 40 DDEB C=CCNC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 8316770 DFCYMPNJEFOQNM-CYBMUJFWSA-N 324.402 1.060 30 40 DDEB N/C(=N/C[C@H]1CCCO1)NC[C@H](c1ccco1)N1CCCCC1 58162944 NJZDVKRTMBPIQL-HUUCEWRRSA-N 320.437 1.890 30 40 DDEB C#CCNC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@H](C)C3 7479124 LURJOLPVZCBTSA-JTQLQIEISA-N 315.398 1.332 30 40 DDEB C[C@H](N)[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(C#N)c2)C1 70173693 ZEJUWAJBGVQKFZ-QWRGUYRKSA-N 311.382 1.445 30 40 DDEB N#Cc1cc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)O)C2)ccc1F 97062672 REVMKYPFESBUQX-SCZZXKLOSA-N 312.322 1.229 30 40 DDEB 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(O)cc1 409182563 MPIHLPMBQLXPQW-KHYZFIBTSA-N 308.337 1.779 30 40 DDEB CN(C)c1ncc(CN2CCC[C@]3(CCCCO3)[C@@H]2C#N)n1C 564878878 IPRNXIWKGUGCSD-DOTOQJQBSA-N 317.437 1.913 30 40 DDEB COC(=O)c1cncc(NS(=O)(=O)c2cccc(C#N)c2)c1 89404397 AUCDSCVKZDXKHI-UHFFFAOYSA-N 317.326 1.541 30 40 DDEB COC(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N 20841318 YKBJARVDIRZNAK-UHFFFAOYSA-N 304.375 1.871 30 40 DDEB CCCN1CCC(CNS(=O)(=O)c2cccc(C#N)c2)CC1 58278872 NKOYBPKFWOZKLL-UHFFFAOYSA-N 321.446 1.959 30 40 DDEB CCOC(=O)c1cnc2c(C#N)cccc2c1N1CCNCC1 62719783 SGSREJGXEILTKZ-UHFFFAOYSA-N 310.357 1.693 30 40 DDEB Cc1nnc2n1CCN([C@@H](C)C(=O)NC1(C#N)CCCCC1)C2 69653631 DNPLRPBFQFYUBJ-LBPRGKRZSA-N 316.409 1.133 30 40 DDEB CC(=O)N1CCN(C/C(N)=N/OC/C=C/c2ccccc2)CC1 69951708 SHLYQWSZWIBEFC-VMPITWQZSA-N 316.405 1.153 30 40 DDEB N#Cc1cc(C#N)c(SCC(=O)Nc2ccccn2)nc1N 18240435 CGIBBVHYFOJNHB-UHFFFAOYSA-N 310.342 1.533 30 40 DDEB Cc1cccc(C)c1-n1nnnc1Cn1cnc(C#N)c1C#N 97146254 FYIZWVZDGJFKBD-UHFFFAOYSA-N 304.317 1.267 30 40 DDEB COc1ccc(/C(N)=N/OCC(=O)NC2CCCCC2)cc1 32936833 GDDJLJMPCJZNCG-UHFFFAOYSA-N 305.378 1.781 30 40 DDEB N#CCc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])nc2)cc1 69738691 SMVGVKSYQQMHBR-UHFFFAOYSA-N 318.314 1.857 30 40 DDEB CC1=CC(=O)[C@H](C(=O)/C=C/c2cccc3c2OCO3)C(=O)O1 44013247 SWLBIHBPBFAEKD-GJBLVYBDSA-N 300.266 1.644 30 40 DDEB N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 13648755 QGJUIPDUBHWZPV-KFHUQKARSA-N 315.417 1.158 30 40 DDEB fda N#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1ccc2c(c1)OCO2 103717608 YCEUDINYYHLOBF-LLVKDONJSA-N 309.281 1.771 30 40 DDEB N#Cc1c[nH]c(C(=O)N[C@H]2C[C@@H]2c2ccc3c(c2)OCCO3)c1 95406961 DVJCJIQISXDONZ-OLZOCXBDSA-N 309.325 1.943 30 40 DDEB NC(=S)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O 113856243 LSMBLENGRGTANG-QDEBKDIKSA-N 319.140 1.230 30 40 DDEB Cn1nc2c(cc1=O)CN(CCCOc1ccc(C#N)cc1)CC2 72302388 CVRZOYDNYCNLNN-UHFFFAOYSA-N 324.384 1.479 30 40 DDEB Cc1cc(=O)n(C)cc1NC(=O)[C@@H](C)Oc1ccc(C#N)cc1 72309982 ATBUPNWQUJGXPZ-GFCCVEGCSA-N 311.341 1.971 30 40 DDEB Fc1cnc(N/N=C\c2cccnc2)nc1N1CCOCC1 31870547 WCEIMXYCVTYOEO-NVMNQCDNSA-N 302.313 1.293 30 40 DDEB CNC(=O)NC(=O)CSc1nc2ccccc2n1CCC#N 32957484 FFUXWLNLHSCVAJ-UHFFFAOYSA-N 317.374 1.498 30 40 DDEB Cc1oc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N(C)C 40285274 CBRMOQSEGUNUMG-UHFFFAOYSA-N 324.362 1.431 30 40 DDEB C=CCn1nc(-c2ccc([N+](=O)[O-])cc2)cc(C(=O)O)c1=O 225963600 OCUKJULGLIGEDY-UHFFFAOYSA-N 301.258 1.703 30 40 DDEB CN(C)[C@@H]1COC2(CCN(C(=O)C3(C#N)CCCC3)CC2)C1 1565551041 LSWHRXLPGYSKMS-AWEZNQCLSA-N 305.422 1.782 30 40 DDEB N#Cc1ccc(N2CCN(c3cc(C4CC4)ncn3)CC2)nc1 603278869 ULVIWOWJFTUCKQ-UHFFFAOYSA-N 306.373 1.947 30 40 DDEB N#Cc1ccccc1-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1 366180 KMXPTJGXRJWTTF-UHFFFAOYSA-N 323.333 1.733 30 40 DDEB C[C@@H](NC(=O)Cn1c(N)nc(C#N)c1C#N)[C@H]1C[C@H]2CC[C@H]1C2 108059482 TVNZPDJKLBKYJR-NOOOWODRSA-N 312.377 1.150 30 40 DDEB N#Cc1ccsc1NC(=O)CN1CCN(C(=O)C2CC2)CC1 36383786 NVYVDULBHHXIBY-UHFFFAOYSA-N 318.402 1.112 30 40 DDEB C#CCN(CC#C)C(=O)[C@@H]1CC(c2ccc(Cl)s2)=NO1 72304674 YAIVBIWKWVABRS-NSHDSACASA-N 306.774 1.990 30 40 DDEB N#CCc1ccc(OC[C@H](O)CN2CCCC[C@H]2CCO)cc1 13115773 QRSDHIYNDDRQCH-DLBZAZTESA-N 318.417 1.729 30 40 DDEB COCCn1cc(C(=O)c2cc(C)ccc2O)cc(C#N)c1=O 5860961 CDKXLQMGISXGPJ-UHFFFAOYSA-N 312.325 1.611 30 40 DDEB C=CCNC(=O)[C@H](C)N1CCN(C(=O)c2ccccc2)CC1 27535962 DZCHDGVPOUYLJQ-AWEZNQCLSA-N 301.390 1.135 30 40 DDEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N[C@H](C(N)=O)c1ccccc1 71825470 ANNKFJNPBKJMHH-WBMJQRKESA-N 323.352 1.668 30 40 DDEB CCc1nnc(S)n1/N=C/c1cccc(OCC(=O)O)c1 408867876 MIEDIJQYOLBZRQ-VGOFMYFVSA-N 306.347 1.475 30 40 DDEB C[C@H](NC(=O)NCCCc1n[nH]c(N)c1C#N)c1ccncc1 89910310 OADPWQOWXLMDSF-JTQLQIEISA-N 313.365 1.252 30 40 DDEB C=CCNC(=O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1 408975948 NWKCGNMAPOSILQ-UHFFFAOYSA-N 308.297 1.193 30 40 DDEB N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCOCC3)c2c1 36365564 NGQSFUFBPQMACN-OAHLLOKOSA-N 315.329 1.528 30 40 DDEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CC 32501541 QLYLWBCEDXDICC-JTWDHETPSA-N 304.437 1.149 30 40 DDEB N#Cc1nccn1CC(=O)c1ccc(Cn2ccnc2C#N)cc1 189115866 DHNYUTJUPDICDU-UHFFFAOYSA-N 316.324 1.754 30 40 DDEB C=CCOC[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cscn1 96249960 IAVCJFCIQLJYAV-XBFCOCLRSA-N 308.403 1.965 30 40 DDEB CN(C)c1ccc(C#N)c(NS(=O)(=O)c2cn(C)cn2)c1 89756622 SCHNHJISUTZOSF-UHFFFAOYSA-N 305.363 1.159 30 40 DDEB C=CCNC(=O)CCn1cnc2c(cnn2C(C)(C)C)c1=O 13516627 OJUKMACKCXTRJF-UHFFFAOYSA-N 303.366 1.040 30 40 DDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 17124515 ULMQEVRUPNQZKA-CYBMUJFWSA-N 320.301 1.526 30 40 DDEB NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(O)c1 40266816 XRDQCISYJJJKAM-OAHLLOKOSA-N 324.340 1.710 30 40 DDEB O=C1C[C@H](/C(O)=N/c2ncn[nH]2)CN1c1ccc2c(c1)CCC2 23140599 RWCQXIVYZNFTKB-LBPRGKRZSA-N 311.345 1.935 30 40 DDEB N#Cc1ccc(F)c(CN2CCN(C(=O)[C@H]3CCCO3)CC2)c1 25075031 VCVSACGOUDVTJV-MRXNPFEDSA-N 317.364 1.521 30 40 DDEB CC(C)(C)N1CCCN(CC(=O)N(CCC#N)CCC#N)CC1 58210655 GJAGDCSCUWXPTE-UHFFFAOYSA-N 319.453 1.449 30 40 DDEB N#Cc1ccccc1OCC(=O)N1CCN(c2ncccn2)CC1 3603618 MNTPKFGAYRZBOE-UHFFFAOYSA-N 323.356 1.076 30 40 DDEB COC(=O)c1ncn(CN(Cc2ccc(C#N)cc2)C(C)C)n1 63729598 XWZQKQXIRMJDPV-UHFFFAOYSA-N 313.361 1.804 30 40 DDEB C=CCn1nnnc1NCc1cc(OC)c(OC)c(OC)c1 7601965 OAFLJFCPGXDRMS-UHFFFAOYSA-N 305.338 1.497 30 40 DDEB N#CC1(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CCCC1 98070487 YCEOIQYVBILAPG-RYUDHWBXSA-N 303.362 1.114 30 40 DDEB Cc1ccc(S(=O)(=O)O[C@H]2CCCN(CC(=O)O)C2)cc1 79390429 VKXAUZHFVWAUSJ-LBPRGKRZSA-N 313.375 1.249 30 40 DDEB Cn1cc(/C(O)=N/S(=O)(=O)Cc2ccc(Cl)nc2)cn1 49515024 FDBDBJNWCIREQA-UHFFFAOYSA-N 314.754 1.303 30 40 DDEB Cc1cc(C)c(CC(=O)NS(=O)(=O)CCCC#N)c(C)c1 195574061 JDLGTTCPPASQIY-UHFFFAOYSA-N 308.403 1.904 30 40 DDEB C[C@@H]1CCCN(/C(N)=N/C[C@@H]2CCCN(c3ncccn3)C2)C1 93887797 RAFDEZKGQYCKBW-CABCVRRESA-N 316.453 1.740 30 40 DDEB Cc1onc(CC(=O)N2CCOC[C@H]2c2ccccc2)c1C#N 611528596 LDUCGGRHGTWWKT-INIZCTEOSA-N 311.341 1.997 30 40 DDEB N#Cc1cccc(N2CCC[C@@H](C(=O)N3CCSCC3)C2)n1 1889096245 MRYUFXQHYYSZCG-CYBMUJFWSA-N 316.430 1.745 30 40 DDEB N#Cc1cccc(CN2CCC[C@H](NS(=O)(=O)C3CC3)C2)c1 1889124966 NWKXLFDPFNEZJR-HNNXBMFYSA-N 319.430 1.604 30 40 DDEB C#CCn1/c(=N/C(=O)C2=COCCO2)sc2ccccc21 100875209 WNKCKHZGDXBRDU-NXVVXOECSA-N 300.339 1.652 30 40 DDEB N#Cc1nc(NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2)[nH]c1C#N 76990363 SUQPMYUAIHCJLQ-UHFFFAOYSA-N 316.664 1.967 30 40 DDEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1ccccc1 4078518 MJVVGYPTALETFP-ITDIGPHOSA-N 313.353 1.942 30 40 DDEB C=CCN1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 20445493 WYMGFYJOVNXVQX-BYIBELNISA-N 316.448 1.316 30 40 DDEB CCS(=O)(=O)CCN/C(=N/C1CC1)N[C@@H](C)c1ccccc1 95350502 HYXRMGJUKBXNPE-ZDUSSCGKSA-N 323.462 1.880 30 40 DDEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1 4899341 RBPWLOWALJYNJW-LLVKDONJSA-N 312.329 1.247 30 40 DDEB N#Cc1cc(F)ccc1CN(C1CC1)[C@@H]1CCS(=O)(=O)C1 71892944 DGSHHURUFLXOJT-OAHLLOKOSA-N 308.378 1.849 30 40 DDEB C=CCO[C@@H](C)C(=O)N[C@@H](c1ccccc1)c1n[nH]c(C)n1 69972294 IDNZUHNTNNNXLQ-FZMZJTMJSA-N 300.362 1.910 30 40 DDEB CCOc1cc(/C=C/C(=O)N2CCOC[C@H]2C#N)ccc1OC 76042328 JRPCKVJTYTYXLB-HZRUHFOJSA-N 316.357 1.858 30 40 DDEB C#CCNC(=O)N1C[C@H](CCN2CCCC2=O)c2ccccc21 81530538 YEPQINLZEGXQBC-AWEZNQCLSA-N 311.385 1.946 30 40 DDEB CC/N=C(\NCC)NCCS(=O)(=O)c1ccc(Cl)cc1 195522905 YVAUMCCROWCOAF-UHFFFAOYSA-N 317.842 1.689 30 40 DDEB COC(=O)c1c(N)c(C#N)c2c(c1C(=O)OC)CCCCC2 5393824 JWANETUVVHROGO-UHFFFAOYSA-N 302.330 1.983 30 40 DDEB COCCN1CCC(CNC(=O)c2ccc(C#N)cc2)CC1 23127935 YKHHONGWTFOACA-UHFFFAOYSA-N 301.390 1.646 30 40 DDEB CN(CCC#N)C(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 3284787 BGIJXUKITSOLIX-VMPITWQZSA-N 317.301 1.523 30 40 DDEB C[C@H](NC(=O)Cn1cnnc1C#N)c1ccc2c(c1)CCCC2 53225059 FMMQKMRXUKJHOR-LBPRGKRZSA-N 309.373 1.906 30 40 DDEB C=C1[C@@H](C(=O)Nc2nccs2)[C@@H]1C(=O)Nc1nccs1 3177576 JFUCXESYPMLJPO-HTQZYQBOSA-N 306.372 1.979 30 40 DDEB C/C=C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N\NC(N)=S 8665074 OTWWVVZYHILMOL-YOLNVSCOSA-N 323.262 1.998 30 40 DDEB N#C[C@H](C1CCCCC1)N1CCN(C(=O)c2cnsn2)CC1 57235458 LRARLQWKFREMJU-CQSZACIVSA-N 319.434 1.768 30 40 DDEB O=[N+]([O-])c1ccc(S(=O)(=O)On2nnc3ccccc32)cc1 59750652 SZEQTDRKNONJNO-UHFFFAOYSA-N 320.286 1.157 30 40 DDEB CC(C)N(C)C(=O)[C@@H]1CSCN1C(=O)c1ccc(C#N)cc1 58393037 CZFCPDKPRAAWOV-AWEZNQCLSA-N 317.414 1.940 30 40 DDEB CCCS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1cccc(C#N)c1 28276215 IEXLQUVYGXDJIW-CQSZACIVSA-N 321.402 1.701 30 40 DDEB COc1ccc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1 28050454 IXAFTOCVNVDRDI-QOUOVQQFSA-N 307.331 1.091 30 40 DDEB C[C@H]1CN(C(C)(C)C/N=C(\N)NCc2ccco2)C[C@@H](C)O1 65503101 SXLCTBVODLRAEE-BETUJISGSA-N 308.426 1.572 30 40 DDEB N#Cc1cccc(/C=C/C(=O)N[C@H]2CCCS(=O)(=O)C2)c1 72284799 NVIXHNHFGLKINR-UZYOAWRESA-N 304.371 1.265 30 40 DDEB CCOC(=O)C[n+]1c(N)sc2cc(C(=O)OCC)ccc21 61968206 ZEFXIRYMZOKIRC-UHFFFAOYSA-O 309.367 1.511 30 40 DDEB C=CCn1c2cc(C)oc2c2cnn(CC(=O)OC)c(=O)c21 72335366 HEVOFZMPYDKIIS-UHFFFAOYSA-N 301.302 1.612 30 40 DDEB CCCCCCC[C@@H]1OC(=O)CC[C@H](O)/C=C/[C@@H](O)[C@H]1O 253389912 NGMQJZCKXKTQID-FAMJMAEHSA-N 300.395 1.691 30 40 DDEB biogenic,in-vitro Cc1ccc(C#N)cc1S(=O)(=O)N1CC[C@@H](C(=O)O)[C@H](C)C1 276097372 IMUKTNHBHURXQL-DGCLKSJQSA-N 322.386 1.598 30 40 DDEB CC(C)C[C@H](C#N)NC(=O)CCN1C(=O)c2ccccc2C1=O 71186421 DQLBMZIUOKWSHI-GFCCVEGCSA-N 313.357 1.727 30 40 DDEB CO[C@@](C)(C(=O)N1CC(Oc2ccc(C#N)cc2)C1)C1CC1 1548426028 JYWJUVZUDGTKHC-QGZVFWFLSA-N 300.358 1.963 30 40 DDEB N#Cc1ccc(/C=C/C(=O)N2CCN(c3cnccn3)CC2)cc1 25833791 RRDOXPNJLFORPW-AATRIKPKSA-N 319.368 1.710 30 40 DDEB C#CCNS(=O)(=O)c1cccc(C(=O)N(C)CCCC)c1 12911051 ORJHCMPKXHJYSH-UHFFFAOYSA-N 308.403 1.470 30 40 DDEB CCN(CC)CCOc1ccccc1CN/C(N)=N/C1CC1 69350416 LMTZKAAXYMAGFM-UHFFFAOYSA-N 304.438 1.974 30 40 DDEB N#CCN(CC#N)C(=O)c1ccc(Br)cc1[N+](=O)[O-] 95991083 RNWOUELRPUHEMV-UHFFFAOYSA-N 323.106 1.847 30 40 DDEB CCOC(=O)c1sc(N=C(N)N)nc1-c1ccc(OC)cc1 20374510 YBMNVEMAUPXCOB-UHFFFAOYSA-N 320.374 1.900 30 40 DDEB COc1cc(/C=C\C(C)=N\NC(N)=S)cc(OC)c1OC 35085045 YTTUUDPDUGHROI-CCKMTBCVSA-N 309.391 1.935 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)C(=O)Nc1ccc(N(C)C)cc1 189123958 OJXKPWLZQGVAIX-LBPRGKRZSA-N 302.378 1.699 30 40 DDEB NC1=CC(=O)S/C(=C2\C(=O)NN(c3ccccc3)C2=O)S1 4293374 CNBQUTFZLKMBMJ-JLHYYAGUSA-N 319.367 1.083 30 40 DDEB C=CCN1CC2=C(C1=O)[C@H](c1ccc([N+](=O)[O-])cc1)NC(=O)N2 4854687 VDHSNIKCDWBCTR-ZDUSSCGKSA-N 314.301 1.231 30 40 DDEB CCOC(=O)/C(C(N)=O)=C(O)/C(O)=C\C(=O)c1ccc(F)cc1 100128734 KFRTUFUODACDJA-ZRPHCTNZSA-N 323.276 1.311 30 40 DDEB N=C1N=C(O)NC(=O)/C1=N/Nc1ccc(SC(F)F)cc1 100846330 FQUMLUZPOPJDJP-CNHKJKLMSA-N 313.289 1.790 30 40 DDEB CC(=O)/C(=N/N[C@@H]1CC=C(Cl)C=C1Cl)N1CCOCC1 96191877 HAFBULOKYUPVSF-JJAGWCGDSA-N 318.204 1.828 30 40 DDEB Cc1ccc(S(=O)(=O)O[C@H]2CS(=O)(=O)C[C@@H]2C)cc1 3156345 AGIBWTHPPUVYSZ-JQWIXIFHSA-N 304.389 1.133 30 40 DDEB CCN(C[C@@H](C)C(=O)OC)S(=O)(=O)c1cccc(C#N)c1 65493856 LCCHECJIHYZFRE-LLVKDONJSA-N 310.375 1.378 30 40 DDEB CCc1nn(C)c(CC)c1S(=O)(=O)N[C@H](C#N)C(C)(C)C 89280012 RRIJHCAKWSZNLX-GFCCVEGCSA-N 312.439 1.761 30 40 DDEB C=CCO[C@@H]1CCN(C(=O)c2ccc[nH]2)[C@H]1Cc1cnn(C)c1 96200246 RAVKCAWBDJPMLP-JKSUJKDBSA-N 314.389 1.777 30 40 DDEB CC(C)(C)OC(=O)N1CCC(C#CC(=O)NCCCCO)CC1 585141426 VRCLSTOBNASOMF-UHFFFAOYSA-N 324.421 1.526 30 40 DDEB CCOc1ccc(C#N)cc1NC(=O)NCC(=O)NCC(C)C 50059415 BJRDQNAVMYXJED-UHFFFAOYSA-N 318.377 1.851 30 40 DDEB NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2O)cc1 101753814 XYIRQCSVYOCEFY-GZTJUZNOSA-N 304.371 1.701 30 40 DDEB O=C1C(=O)N(CCO)[C@@H](c2cccnc2)/C1=C(\O)c1ccco1 102690740 KPGIQVJUPJLZIA-REQDGWNSSA-N 314.297 1.089 30 40 DDEB C=CCOc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1OC 6145598 XSAWBPVQVOECHM-NSHDSACASA-N 300.318 1.783 30 40 DDEB C=CCn1c(COc2ccccc2F)nnc1SCC(N)=O 2620172 CAWFLSZNEAJMOF-UHFFFAOYSA-N 322.365 1.760 30 40 DDEB N#CCC[C@H](C#N)Cn1c(=O)c(C#N)c2n(c1=O)CCCCC2 12989161 FUBUALGVJBIRRL-GFCCVEGCSA-N 311.345 1.052 30 40 DDEB C=C(Cl)CN(CC(=O)NC(N)=O)[C@H]1CCc2ccccc21 65609437 QYTHIQASIIHIOS-ZDUSSCGKSA-N 307.781 1.923 30 40 DDEB N#Cc1cccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1 7782930 BGYOXSZQHYTHSK-UHFFFAOYSA-N 315.354 1.136 30 40 DDEB C[C@H]1CN(C(=O)CCNCc2cccc(C#N)c2)C[C@H](C)O1 71837102 WJUYKWNTYXWHOF-KBPBESRZSA-N 301.390 1.674 30 40 DDEB Cn1c(CSc2nc(N)c(C#N)cc2C#N)nnc1C1CC1 69462663 YJOYDWQRVNAHOM-UHFFFAOYSA-N 311.374 1.705 30 40 DDEB C#CCOc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409402139 CZHONAXCSQKUDW-NXNVCVFFSA-N 320.348 1.840 30 40 DDEB COc1ccc(CN[C@H]2CCN(C(C)=O)C[C@@H]2C)cc1C#N 89937458 JLLBIDQMRXAIGU-LRDDRELGSA-N 301.390 1.913 30 40 DDEB COC(=O)c1ccc(N2C[C@@H](C)O[C@H](C3CC3)C2)c(C#N)n1 521395090 IEJNJSMGPDDZFL-BMIGLBTASA-N 301.346 1.744 30 40 DDEB O=C(NCC#CCN1CCc2ccccc2C1)c1cccnc1 75165029 FAAZKRWSIXDSMF-UHFFFAOYSA-N 305.381 1.873 30 40 DDEB N#Cc1cccc(N2CCN(c3ccc(C4CC4)nn3)CC2)n1 1776008872 QOBOFQVCWXCCKI-UHFFFAOYSA-N 306.373 1.947 30 40 DDEB COCCS(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1c1cccc(C#N)c1 83147681 LFOQFLFYRSFPFF-QWHCGFSZSA-N 308.359 1.594 30 40 DDEB N=C(N)NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1 130990 HKNBHJHCSBABSI-RQZCQDPDSA-N 318.358 1.315 30 40 DDEB C=CCNc1ncc2c(=O)n(-c3cccc(F)c3)c(=O)[nH]c2n1 101270022 DYEKBARHNGMWOQ-UHFFFAOYSA-N 313.292 1.206 30 40 DDEB NC(=O)COc1ccc(/C(Cc2ccccc2)=N/O)c(O)c1 20761546 XILGOEHQWLFJIJ-NBVRZTHBSA-N 300.314 1.677 30 40 DDEB biogenic O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)/N=C1/NCCS1 78549997 ADYQIFWUIGYFNA-UHFFFAOYSA-N 304.375 1.398 30 40 DDEB C[C@H](NC(=O)NCCCc1n[nH]c(N)c1C#N)c1ccccn1 48278228 OGHKGQNBXYVCJV-JTQLQIEISA-N 313.365 1.252 30 40 DDEB N#CCN(CC#N)C(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1 60336110 BJLRVUVBUNETSF-OAHLLOKOSA-N 314.364 1.913 30 40 DDEB CS(=O)(=O)c1ccc(CCNc2nccnc2C#N)cc1 76064067 NRKDWNZIOZGWSH-UHFFFAOYSA-N 302.359 1.406 30 40 DDEB COc1cc(/C=N/n2c(C)nnc2S)ccc1OCC(=O)O 408852043 QLUGCUZHSBFMNZ-MKMNVTDBSA-N 322.346 1.229 30 40 DDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1Cl 36619659 BETOIVGBZDAWBS-ZDUSSCGKSA-N 323.732 1.797 30 40 DDEB N#C[C@]12C=C[C@@H]1[C@@H]1C=C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n21 45070683 NSULHBDHVWVZNM-UMPJEAMMSA-N 304.309 1.162 30 40 DDEB COC(=O)[C@@H](NCC(=O)NCC#Cc1ccccc1)C(C)(C)C 95413975 CJCYVGOIGOBRFQ-MRXNPFEDSA-N 316.401 1.332 30 40 DDEB C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccco2)C1=O 30343079 VZASOSDQWCXEHA-MRXNPFEDSA-N 317.345 1.247 30 40 DDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1 891617 BUAWQKGJEZVHBT-CYBMUJFWSA-N 307.277 1.283 30 40 DDEB COc1cc2c(cc1NC(=O)C[N+]1(C)CCOCC1)O[C@@H](C)C2 1751999 DAQXPURFULEAOM-LBPRGKRZSA-O 321.397 1.434 30 40 DDEB CN(C)/C(N)=N/Cc1cccc(S(=O)(=O)N2CCCCC2)c1 170914249 OFJSRVQDAXUBCF-UHFFFAOYSA-N 324.450 1.238 30 40 DDEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)c2ccc[nH]2)C1=O 58282730 NQXFHQUNJUVBJY-QGZVFWFLSA-N 322.324 1.536 30 40 DDEB N#Cc1ccc(N2CCN(c3ncnc4[nH]cnc34)CC2)c(F)c1 58331496 STCAELIWFXNKLU-UHFFFAOYSA-N 323.335 1.690 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)c1ccc2c(c1)nc(C(F)(F)F)n2C 102708182 RZERQZSXWSXCST-MRVPVSSYSA-N 324.262 1.661 30 40 DDEB COc1cc(OC)cc(C(=O)O/N=C(\N)c2cccnc2)c1 4171329 NZKBLWVOIKVNBY-UHFFFAOYSA-N 301.302 1.576 30 40 DDEB CC#CCN(c1cn[nH]c1)S(=O)(=O)c1cccc(C#N)c1 97379483 IYZVNAJTOWUCBY-UHFFFAOYSA-N 300.343 1.500 30 40 DDEB N#Cc1cccc(S(=O)(=O)NCc2nnc3ccccn23)c1 8394301 GDNNWPWTDFDAOC-UHFFFAOYSA-N 313.342 1.079 30 40 DDEB C#CCOC(=O)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O 71818654 SHJCHMXSDWMKMC-MRXNPFEDSA-N 300.314 1.020 30 40 DDEB C=CCC(CC=C)C(=O)N1CCC[C@@H]1C(=O)N1CCN(C)CC1 83881681 BVFZLXOFUPFXFJ-MRXNPFEDSA-N 319.449 1.520 30 40 DDEB N#Cc1cccnc1N1CCN(C(=O)Cc2ccccn2)CC1 95973033 SFXRWHALGJWXNM-UHFFFAOYSA-N 307.357 1.240 30 40 DDEB Cc1c(CN[C@@H]2CCN(C(=O)C3CC3)C[C@H]2C)cc(C#N)n1C 76057882 QJAPLASJNZDTHI-SJKOYZFVSA-N 314.433 1.942 30 40 DDEB CS(=O)(=O)/N=C(\O)[C@@H]1CC(=O)N(C2CCCCCC2)C1 78611884 FCOIIZZJIXRHAL-SNVBAGLBSA-N 302.396 1.474 30 40 DDEB Cc1nn(CC(=O)c2ccc3c(c2)CCO3)c(=O)c(C#N)c1C 26275158 XYRLRLYYEUQIFS-UHFFFAOYSA-N 309.325 1.550 30 40 DDEB C#CCNC(=O)c1c(-c2ccc(OC)cc2)noc1[C@H](C)O 253394101 AFEOZWFGQGCXIR-JTQLQIEISA-N 300.314 1.767 30 40 DDEB biogenic,in-vitro CC1=NC(=N)S/C1=N\Nc1cc(C(=O)O)cc(C(=O)O)c1 4071574 HZHBDFKXSDQARI-JHPYYQTRSA-N 306.303 1.951 30 40 DDEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC(=O)[C@@H]4C[C@H]2C[C@H]34)cc1 5048747 LOLNOBBQLBFAFD-NGBXAZJTSA-N 308.355 1.650 30 40 DDEB Cc1ccc(C(=O)C[n+]2cc([N+](=O)[O-])n(CCO)c2C)cc1 11566399 MWZPSCZUWOPUFC-UHFFFAOYSA-N 304.326 1.176 30 40 DDEB COc1ccc(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)nn1 1616425 XSKMTTMRVZBNSH-UHFFFAOYSA-N 322.346 1.508 30 40 DDEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(-n2cncn2)cc1 154688489 FPMDNGXIURCIHS-UHFFFAOYSA-N 313.361 1.630 30 40 DDEB CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)O1 19309281 KSCGIEFVSSOWMY-OMDKTOEGSA-N 300.266 1.644 30 40 DDEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)Cc1ccc(F)cn1 1565544543 KNPXZJZICOMDEW-UONOGXRCSA-N 303.337 1.151 30 40 DDEB CN(Cc1ccc(C(N)=O)cc1)C(=O)NCC#Cc1ccccc1 32802830 QITVCZJSHLMGMG-UHFFFAOYSA-N 321.380 1.979 30 40 DDEB N#Cc1ccc(-c2nc(CNC(=O)c3ccccc3)no2)nc1 95394408 HBBFKSWYHLZFDD-UHFFFAOYSA-N 305.297 1.933 30 40 DDEB CC(C)(C)CN(CCC#N)C(=O)CCn1cc([N+](=O)[O-])cn1 95351022 FZFGYXBQMPMRBR-UHFFFAOYSA-N 307.354 1.970 30 40 DDEB C#CCCN1CCN(C(=O)[C@H](C)NC(=O)c2cccs2)CC1 58192740 XITDPTJFGQZPOC-ZDUSSCGKSA-N 319.430 1.034 30 40 DDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 100848403 OTFWKPXMHCCKRR-NSILYDBFSA-N 310.400 1.308 30 40 DDEB C=CCc1cc(/C=N/NC(N)=S)cc(OC)c1OCC(=O)O 59678831 GVSVPAQZMDZSGL-FRKPEAEDSA-N 323.374 1.054 30 40 DDEB COc1cc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)ccc1O 27525694 CDCGDLKBKYAKLP-LZYBPNLTSA-N 317.349 1.623 30 40 DDEB CN(C)S(=O)(=O)c1ccc(=O)n(Cc2ccc(C#N)cc2)c1 16117501 RIVANCYDVYDIPH-UHFFFAOYSA-N 317.370 1.019 30 40 DDEB Cn1cc(N2CCN(c3ccc(C#N)c(Cl)c3)CC2=O)cn1 84318630 FGFMBGNPTSKODK-UHFFFAOYSA-N 315.764 1.798 30 40 DDEB CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(C)cc1 218316511 RHAFMNRDZWGJTA-OFQRWUPVSA-N 321.398 1.969 30 40 DDEB N#Cc1cccc(C(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)c1 225680769 ZCWUOJSPRJXAKU-UHFFFAOYSA-N 304.309 1.317 30 40 DDEB Cc1cc(C#N)nc(N2CCN(CC(F)(F)F)C[C@H](C)C2)n1 573535478 ZVTJBYOICJJVAQ-JTQLQIEISA-N 313.327 1.977 30 40 DDEB CC(C)(C)C(OC(=O)OC[C@@H]1CO1)OC(=O)OC[C@H]1CO1 17302559 GPXXQSSHJFFOBT-ULKQDVFKSA-N 304.295 1.463 30 40 DDEB Cc1c(CN2CCCCC2)c(O)n(C[C@@H](C)O)c(=O)c1C#N 19681540 VYDOPBLEJFIMFI-LLVKDONJSA-N 305.378 1.101 30 40 DDEB C=CCOc1ccc(CN(C)CC(=O)N2CCNC2=O)cc1 8037587 TXJCQMJMHIQQTK-UHFFFAOYSA-N 303.362 1.235 30 40 DDEB N#Cc1ccc(OCC(=O)[C@@H](C#N)C(=O)Nc2ccccn2)cc1 104055657 SQEXLMRAWPHOIT-CQSZACIVSA-N 320.308 1.680 30 40 DDEB N#Cc1ccc(OC[C@H](O)CSc2cccc[n+]2[O-])cc1 58378151 SIXGIVLTZDUSKC-ZDUSSCGKSA-N 302.355 1.724 30 40 DDEB CN(CCC#N)C(=O)COC(=O)c1cc(O)nc2ccccc12 11459519 JSNGZRCZYGAWNV-UHFFFAOYSA-N 313.313 1.469 30 40 DDEB CCc1noc(CN(c2ccc(C#N)cc2)S(C)(=O)=O)n1 72302019 AXIZTGCVLIWLBV-UHFFFAOYSA-N 306.347 1.470 30 40 DDEB Cc1nc(C)c(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)s1 6366826 MVROLIHYXCLQJE-AWEZNQCLSA-N 309.391 1.971 30 40 DDEB CS(=O)(=O)NCCCNc1ccc(C#N)c(C(F)(F)F)c1 67349343 YROGLYLBVOCROF-UHFFFAOYSA-N 321.324 1.928 30 40 DDEB C=CCSc1ccccc1NC(=O)CN1CCNC(=O)C1 7918234 LQTXYBXPSQFTNT-UHFFFAOYSA-N 305.403 1.335 30 40 DDEB N#Cc1cccc(CS(=O)(=O)N2CCCN3CCC[C@@H]3C2)c1 70039772 VLZNGOYAFQZIQJ-MRXNPFEDSA-N 319.430 1.558 30 40 DDEB Cc1cc(F)cc2c(N3CC[C@@H](O)[C@@H](CO)C3)c(C#N)cnc12 517711059 UPUQBBSELJMVEX-IUODEOHRSA-N 315.348 1.734 30 40 DDEB Cc1ccc(S(=O)(=O)OC[C@H]2CCN(CC(=O)O)C2)cc1 79390424 QCQZYWOLNLQGLO-LBPRGKRZSA-N 313.375 1.107 30 40 DDEB CN(C)C[C@H]1CN(Cc2cccc(C#N)c2)Cc2nccn2C1 96188206 VZVDQYLEKKBZMP-KRWDZBQOSA-N 309.417 1.948 30 40 DDEB C[C@H]1CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C[C@H](C)O1 203965252 CMHFGRRZFHAJKV-RYUDHWBXSA-N 319.214 1.389 30 40 DDEB C#CCNC(=O)CNC(=O)Nc1ccc(OCC)c(Cl)c1 51616045 JSWFURCEERQFNF-UHFFFAOYSA-N 309.753 1.610 30 40 DDEB O=[N+]([O-])c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 3907025 ACGXVHJPOSRLEF-VHSXEESVSA-N 313.360 1.084 30 40 DDEB C#CCNC(=O)N[C@@H]1CCN(Cc2cnc(C)s2)C[C@@H]1C 108084897 SBTYNMPAIXVGOK-SMDDNHRTSA-N 306.435 1.594 30 40 DDEB C#CCN(CCC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 44895381 ZBSOGIMHNJSEJJ-UHFFFAOYSA-N 312.373 1.017 30 40 DDEB N#Cc1ccc(OCC(=O)Nc2cccnc2-n2cncn2)cc1 58402629 SQKJSOHAOVADPJ-UHFFFAOYSA-N 320.312 1.551 30 40 DDEB N#Cc1ccc(NC(=O)Cn2cnc3ccsc3c2=O)cc1 13001974 ZNNBAMHXIKOZMN-UHFFFAOYSA-N 310.338 1.968 30 40 DDEB CCOc1ccccc1/C=N/N(CC)c1cc(=O)n(C)c(=O)[nH]1 4703191 BIWFCMDPIQDZNT-GZTJUZNOSA-N 316.361 1.333 30 40 DDEB COc1cccc(CC(=O)OCC(=O)NC2(C#N)CCCC2)c1 5985903 GZMDFZINSJMHQZ-UHFFFAOYSA-N 316.357 1.733 30 40 DDEB C=CCNc1ccc(S(=O)(=O)NCC(C)C)cc1C(=O)O 217553235 QWQDFFZLWOELGD-UHFFFAOYSA-N 312.391 1.917 30 40 DDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(OC)c(OC)c1 36395651 CBBAWVKTKOGOQL-UHFFFAOYSA-N 316.379 1.696 30 40 DDEB N#Cc1cccnc1N(CC(=O)N1CCCC1)C[C@@H]1CCCO1 96483190 LQRRNIDNGRRMJF-HNNXBMFYSA-N 314.389 1.561 30 40 DDEB N#Cc1ccccc1COC(=O)c1csc(S(N)(=O)=O)c1 18389015 WOWPLOWOWZBRMH-UHFFFAOYSA-N 322.367 1.624 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@@H]1c1ccc(C)cc1 19208981 HWGIDDIKIVEGIS-CQSZACIVSA-N 303.314 1.754 30 40 DDEB N/C(=N/C[C@@H]1CCCN(Cc2cccs2)C1)N1CCOCC1 104180754 TZWFGKCNOFJXCQ-AWEZNQCLSA-N 322.478 1.607 30 40 DDEB C=CCNC(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 8049398 XBOVCOUKNUPEDV-UHFFFAOYSA-N 310.419 1.843 30 40 DDEB CCN1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1cccs1 100973119 IKIUBZSBIRXCSG-XQTQKYGKSA-N 304.418 1.777 30 40 DDEB Oc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)c(O)c1 2700068 NVSMARLWZDXIPH-LZYBPNLTSA-N 313.342 1.922 30 40 DDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C 5156930 RGVIGJYXPRYZRZ-NLDVWJBCSA-N 324.427 1.616 30 40 DDEB C[C@H]1CCCC[C@H]1NC(=O)NCCCc1n[nH]c(N)c1C#N 65393198 OGSRXWLGMQHFFJ-CMPLNLGQSA-N 304.398 1.674 30 40 DDEB COc1ccccc1S(=O)(=O)Nc1cc(C)nn1CCC#N 66247968 DJSONPVREJUMBX-UHFFFAOYSA-N 320.374 1.915 30 40 DDEB Cc1nn(CC(=O)N[C@H](C)c2ccco2)c(=O)c(C#N)c1C 7385543 SCVOXYNUXPHDFZ-LLVKDONJSA-N 300.318 1.202 30 40 DDEB CCO[C@H]1C[C@@H]1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 71804253 GLBYAPZKUDWDBM-KBPBESRZSA-N 300.362 1.027 30 40 DDEB C#CCNC(=O)c1ccc(NCCc2nccn2C(F)F)nc1 95958818 HYWHBKBZVUVTIM-UHFFFAOYSA-N 319.315 1.691 30 40 DDEB N#Cc1ccc(N2CCN(Cc3nccn3C(F)F)CC2)nn1 89794314 UQCALZZWOYKOSA-UHFFFAOYSA-N 319.319 1.262 30 40 DDEB CCn1ncc2c1CCC[C@@H]2N[C@@H](C)C(=O)N(C)CCC#N 76046982 AFNKGTJTSGOJBU-JSGCOSHPSA-N 303.410 1.631 30 40 DDEB C=CCNC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 409383779 GRAOHCGTBQORCZ-ZDUSSCGKSA-N 310.419 1.760 30 40 DDEB C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1nccs1 96086912 OXSYUHBXDDHSHX-LBPRGKRZSA-N 305.407 1.574 30 40 DDEB Nc1ccc(S(=O)(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1 1595784 WTLVWGZISQYGAK-OQLLNIDSSA-N 320.330 1.489 30 40 DDEB CC1(C)C[C@@H]1C(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]2C1 1888844680 XZYKYMAUDCYPQE-SOUVJXGZSA-N 310.401 1.894 30 40 DDEB COc1ccc(/C=N/NC2=NC(=O)C[C@@H](C(=O)O)S2)cc1 501390 MQCWMOANSNWFSI-UQDQQJHMSA-N 307.331 1.091 30 40 DDEB CN1/C(=C\c2cccnc2)C(=O)c2ccccc2S1(=O)=O 8991811 RNMHJAJHCXPOCW-LCYFTJDESA-N 300.339 1.940 30 40 DDEB N#C[C@@H](C(=O)Nc1ccccn1)C(=O)[C@H]1COc2ccccc2O1 104055871 OZKWXEUSFLRWDM-BXUZGUMPSA-N 323.308 1.569 30 40 DDEB CO[C@@H](C)/C(N)=N/O[C@H]1CCCN(c2ccc(F)cc2C)C1=O 78991514 YBKGVDAVNFTAHR-FZMZJTMJSA-N 323.368 1.953 30 40 DDEB CC(=O)N1CCN([C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1 35240302 HOKCPKRAOAXRAE-GFCCVEGCSA-N 300.362 1.049 30 40 DDEB C#CC[C@@H](NC(=O)[C@H](C)c1ccc(Br)cc1)C(N)=O 97032284 ZAZRWYXFEAQRKV-BXKDBHETSA-N 323.190 1.546 30 40 DDEB C/N=C(/NCCS(C)(=O)=O)N1CCC2(CCCCCC2)C1 195545893 CEOUYZYGIPXJNJ-UHFFFAOYSA-N 315.483 1.653 30 40 DDEB N#Cc1ccccc1OCC(=O)NC(=O)NCc1ccccc1 3445202 YQQWXAPUADYGKP-UHFFFAOYSA-N 309.325 1.963 30 40 DDEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2nonc2N)n1 4689818 ADGKBWPDSDKNMX-UHFFFAOYSA-N 304.335 1.266 30 40 DDEB N#C[C@H](C(=O)c1ccccc1)C(=O)[C@@H]1CC(=O)N(CC2CC2)C1 100827959 VICXGEKRTLYUMN-HUUCEWRRSA-N 310.353 1.837 30 40 DDEB COc1c2c(cc3c1[C@H](C#CCN(C)C)N(C)CC3)OCO2 487547 HCRWMYVSNAZZNT-ZDUSSCGKSA-N 302.374 1.518 30 40 DDEB biogenic CN(C)S(=O)(=O)c1ccc(CO/N=C(/N)C2CCCC2)o1 54211421 INJRNYDNQLFJSB-UHFFFAOYSA-N 315.395 1.509 30 40 DDEB COc1cccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)c1OC 23324634 DFWZOLGLAVMLAW-KIUWMYQTSA-N 316.309 1.932 30 40 DDEB C#CCn1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c2ccccc21 4934994 BFCSIBKELNAPFT-MDWZMJQESA-N 323.308 1.252 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(c2nccs2)CC1 44894379 GKUPCKWQQZVRHT-OAHLLOKOSA-N 321.450 1.320 30 40 DDEB C=CCNC(=O)[C@@H](C)N1CCC(C(=O)NCc2ccco2)CC1 58369229 JMTMYMDGUHLMEO-CYBMUJFWSA-N 319.405 1.299 30 40 DDEB C[C@@](C#N)(NC(=O)COc1ccc(-c2nnco2)cc1)C1CC1 6177966 OQTRMBXHIDUXJG-INIZCTEOSA-N 312.329 1.924 30 40 DDEB N#Cc1c2n(c(=O)n(Cc3cccc(Cl)c3)c1=O)CCC2 7862292 LUCQYDIWZAZITH-UHFFFAOYSA-N 301.733 1.530 30 40 DDEB CC/N=C(/NCC)NCc1ccc(S(=O)(=O)N(C)C)cc1 195529794 SSFXVWZINZTYIW-UHFFFAOYSA-N 312.439 1.012 30 40 DDEB C#CC[C@@H](NC(=O)c1cc(C)cc(C)c1Br)C(N)=O 97377787 YEVIPYOQXMNSPU-LLVKDONJSA-N 323.190 1.673 30 40 DDEB CCOC[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O 252516547 UAZWAIFURXDRDQ-RRFJBIMHSA-N 309.387 1.752 30 40 DDEB N#Cc1ccccc1S(=O)(=O)N1CC(Oc2nccs2)C1 208033699 RILJSNZREPPDKW-UHFFFAOYSA-N 321.383 1.467 30 40 DDEB CNc1oc(-c2cc(S(=O)(=O)N(C)C)c(C)o2)nc1C#N 40284336 LTAUJRNONQLIRJ-UHFFFAOYSA-N 310.335 1.407 30 40 DDEB N#CCCN1CCN(c2c(NC3CCCCC3)c(=O)c2=O)CC1 101694711 QCVQNNBVYAURDR-UHFFFAOYSA-N 316.405 1.063 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3F)[C@@]12C#N 103021583 OUIFFTFHCOJGQE-KWCYVHTRSA-N 300.293 1.260 30 40 DDEB O=C(NC[C@H](O)CO)Nc1cccc(C#Cc2ccccc2)c1 91165653 NQLLHLKPYHLTFW-KRWDZBQOSA-N 310.353 1.561 30 40 DDEB CN(C)c1ccc(CNc2ncnc3c2cnn3CCC#N)cn1 97200367 PHVWUSVMVYGKCR-UHFFFAOYSA-N 322.376 1.813 30 40 DDEB C/N=C1/S/C(=C\c2ccc(OCC(=O)O)cc2)C(=O)N1C 33740471 KGYQQFCYDKENCF-VSQWQBDDSA-N 306.343 1.682 30 40 DDEB C#CCOC[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 56907557 CWZFORPKOFOJPY-MRXNPFEDSA-N 307.415 1.878 30 40 DDEB O=S(=O)(C[C@@H]1CCCCO1)/N=C(\O)CCCn1cccn1 78556613 CLGFZNVUOTTYPG-LBPRGKRZSA-N 315.395 1.519 30 40 DDEB NC(=O)c1ccccc1OCC#CCNC(=O)[C@@H]1CC=CCC1 90743888 KXPIWWKWKMMFNN-CQSZACIVSA-N 312.369 1.640 30 40 DDEB COc1cccc(S(=O)(=O)NCC#CCN2CCCCC2)c1 75164806 XSFPEHHBROHAOC-UHFFFAOYSA-N 322.430 1.463 30 40 DDEB CC[C@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)N(C)CC#N 5413907 OHDGHZVSCZZXFK-KBPBESRZSA-N 308.426 1.825 30 40 DDEB biogenic,in-vitro N#Cc1cccc(CN2CCc3cc(S(N)(=O)=O)ccc32)c1 12534376 KGUJCWUBFALWLZ-UHFFFAOYSA-N 313.382 1.768 30 40 DDEB Oc1ccc(Br)cc1/C=N\CCN1CCNCC1 19620053 CRQODJRLGCKDJV-YBEGLDIGSA-N 312.211 1.479 30 40 DDEB N#Cc1cccc(CN2CCO[C@@H](C(=O)N3CCCCC3)C2)c1 1888843136 KLFORMRVSDMAOT-QGZVFWFLSA-N 313.401 1.772 30 40 DDEB N#Cc1c(F)cccc1N1CCN(C(=O)N2CCOCC2)CC1 22103455 ZBMVAFRWFCAUNA-UHFFFAOYSA-N 318.352 1.272 30 40 DDEB CCOC(=O)c1sc(N)c(C#N)c1CN1C[C@@H](C)O[C@H](C)C1 23991078 UXVVIVQURMZPIA-NXEZZACHSA-N 323.418 1.988 30 40 DDEB COC[C@H](C)NC(=O)CO/N=C/c1ccc(OC(F)F)cc1 9451820 VYNVXSCPOUTNCI-GBYSLYJZSA-N 316.304 1.790 30 40 DDEB C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(C#N)cc1)CS2 12923918 WXPPGQASFZFEFJ-DOMZBBRYSA-N 301.371 1.951 30 40 DDEB N#CC1(CS(=O)(=O)NC(=O)[C@H]2C[C@H]2c2ccc(F)cc2)CC1 96013362 PCNGBUVTNNTUSL-STQMWFEESA-N 322.361 1.679 30 40 DDEB N#Cc1ccc(CS(=O)(=O)NCCCOCC2CC2)cc1 9386932 BGDITWOKPHNCFB-UHFFFAOYSA-N 308.403 1.794 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccccc1O)[C@@H]1C[C@@H]31 408918427 KJCWSBVANYKPGB-JKPJVAMOSA-N 308.337 1.779 30 40 DDEB C#CCN(CC#C)S(=O)(=O)CCc1ccccc1[N+](=O)[O-] 96487644 KLVIPFYRCLHVFO-UHFFFAOYSA-N 306.343 1.036 30 40 DDEB N#CC1(C(=O)NCc2cccc(OCC(N)=O)c2)CCCCC1 80965351 AVPIUFJSTZLGOO-UHFFFAOYSA-N 315.373 1.641 30 40 DDEB CCNC(=O)N1CCN(CCOc2ccccc2C#N)CC1 71892857 SAWVDYMGHMTKFH-UHFFFAOYSA-N 302.378 1.284 30 40 DDEB CNS(=O)(=O)c1ccc(C(=O)N(CCC#N)C(C)C)cc1 69599952 AUBNNENIIUOOQP-UHFFFAOYSA-N 309.391 1.359 30 40 DDEB C=CCNC(=O)c1cnc(NS(=O)(=O)c2ccccc2)nc1 408532744 OSDCDKIDLDQIRO-UHFFFAOYSA-N 318.358 1.193 30 40 DDEB N/C(=N/CCc1ccc(OC(F)(F)F)cc1)N1CCOCC1 97001281 SJSHKQFZHHIDKT-UHFFFAOYSA-N 317.311 1.775 30 40 DDEB C=CCN1CCC(NC(=O)N[C@H](C)C(=O)NC(C)(C)C)CC1 72270230 KPQVEFJAHVMXNC-GFCCVEGCSA-N 310.442 1.239 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1Nc1ccn(CCC(N)=O)n1 72287542 BPULMJYAZFGOPU-UHFFFAOYSA-N 300.278 1.282 30 40 DDEB C[C@H]1CCNC(=O)[C@@H]1NC(=O)NCc1cc(C#N)ccc1F 193888328 CZSBVZLPGRBKRT-TVQRCGJNSA-N 304.325 1.021 30 40 DDEB COc1ccccc1/C=N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-] 43761141 ZMTCAEVCJUCYAS-XOBNHNQQSA-N 322.324 1.568 30 40 DDEB Cc1ncn(CCS(=O)(=O)c2ccc(C#N)cc2)c(=O)c1C 195557938 UWMHPACICQGJHY-UHFFFAOYSA-N 317.370 1.206 30 40 DDEB CCc1c(C)sc(NC(=O)[C@H]2CCS(=O)(=O)C2)c1C#N 68677783 IDUSXRPKQPRADC-VIFPVBQESA-N 312.416 1.864 30 40 DDEB Cn1cncc1CN1CCC[C@H](COc2cc(C#N)ccn2)C1 1776009834 SWTPGOWCTFLPIB-HNNXBMFYSA-N 311.389 1.978 30 40 DDEB CCn1ccnc1CN1CCN(C[C@H](C#N)CCC#N)C[C@H]1C 106666200 OWBXNFUCPYRACH-CVEARBPZSA-N 314.437 1.853 30 40 DDEB COc1cc(CN2CCN(CC#N)CC2)cc2c1OCCO2 92936200 JDBJWESXQVISLU-UHFFFAOYSA-N 303.362 1.108 30 40 DDEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(NC(C)=O)cc2)C1=O 3527549 ZFNDYNGHHCTTQP-INQNZLQJSA-N 302.334 1.699 30 40 DDEB N#Cc1cccnc1N1CCN([C@@H](C(N)=O)c2ccccc2)CC1 29081478 VPXJMNHKLSWYKS-MRXNPFEDSA-N 321.384 1.302 30 40 DDEB N#Cc1ccsc1NC(=O)CN1C(=O)c2ccccc2C1=O 4330561 AZRNKMMGJVNZEE-UHFFFAOYSA-N 311.322 1.854 30 40 DDEB CN1CCC(N(C)C[C@H](O)COc2ccc(C#N)cc2)CC1 9912017 ZTUOZWIWQZZLOI-INIZCTEOSA-N 303.406 1.324 30 40 DDEB Cc1cc(CS(=O)(=O)N(C)Cc2ccccc2C#N)no1 49980619 FHTMTGKIECKOBD-UHFFFAOYSA-N 305.359 1.817 30 40 DDEB CCOC(=O)CCC(=O)NCC#CCOc1ccccc1OC 90610354 CDOLNSNBPPONCD-UHFFFAOYSA-N 319.357 1.537 30 40 DDEB C=CCOc1ccc(/C=N/Nc2nc(=O)c(C)n[nH]2)cc1OC 16696098 HYQOHFWZNAMPPZ-CXUHLZMHSA-N 315.333 1.493 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(O)cc1)C31CC1 64303 UYOIMTPNXQSFGD-WPTVKGRQSA-N 308.337 1.923 30 40 DDEB N=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N[N+](=O)[O-] 2891524 USTUZACYWHRDNL-VGOFMYFVSA-N 318.249 1.494 30 40 DDEB O=S1(=O)C=C[C@@H](OS(=O)(=O)c2ccc(Cl)cc2)C1 2193977 LTYAKLOPQPOFTC-SECBINFHSA-N 308.764 1.356 30 40 DDEB N#Cc1c(F)cccc1NCc1cccc(S(N)(=O)=O)c1 58416815 PMSSOXMFGXHQPL-UHFFFAOYSA-N 305.334 1.957 30 40 DDEB NS(=O)(=O)c1ccc(N/N=C/c2ccco2)c([N+](=O)[O-])c1 5020769 DHGCICUCRUUJCB-NTUHNPAUSA-N 310.291 1.281 30 40 DDEB N#Cc1c(N)c(C(=S)NC[C@H]2CCCO2)n2ccccc12 28047777 ZONBGLSENTYZAA-SNVBAGLBSA-N 300.387 1.837 30 40 DDEB C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl 4911548 YJYGCRDRJIZLGN-YVMONPNESA-N 309.757 1.164 30 40 DDEB C=CCOc1ccc(CNCCNC[C@H](C)O)cc1OCC 22075899 QUAHIYCWLDWQRO-AWEZNQCLSA-N 308.422 1.710 30 40 DDEB Cc1ccc(S(=O)(=O)O[C@@H]2CCCN(CC(=O)O)C2)cc1 79390427 VKXAUZHFVWAUSJ-GFCCVEGCSA-N 313.375 1.249 30 40 DDEB O/C(=N/CCn1cccn1)NC1CCN(c2nccs2)CC1 329312947 RLOBLIAJBMJZTH-UHFFFAOYSA-N 320.422 1.512 30 40 DDEB CCCNC(=O)CN1CCC(/N=C(/O)N2CCC=C(C)C2)CC1 331226677 FNWQEWIPHNOKFV-UHFFFAOYSA-N 322.453 1.543 30 40 DDEB C=CCN(Cc1cccs1)S(=O)(=O)N1CCO[C@H](C)C1 96427652 XSMCNKQMVCMUKT-GFCCVEGCSA-N 316.448 1.702 30 40 DDEB C/N=C1\S/C(=C/c2ccc(OCC(N)=O)cc2)C(=O)N1C 4545135 WFZLYSLCWWILSS-ZKEQRUKQSA-N 305.359 1.083 30 40 DDEB N#Cc1cccc(C(=O)NCC2CCN([C@@H]3CCOC3)CC2)c1 575606610 KQFJFMAGVZNWDH-QGZVFWFLSA-N 313.401 1.789 30 40 DDEB CN(CCC#N)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2 5153564 VXEIFCDBYBORLM-UHFFFAOYSA-N 319.386 1.056 30 40 DDEB CC(C)OCCOC[C@H](O)CN(C)Cc1ccccc1C#N 78601913 QYQBJHDFPZHCBW-QGZVFWFLSA-N 306.406 1.793 30 40 DDEB N#Cc1cccc(C(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1 24151368 FUKYCISYTYPICS-OAHLLOKOSA-N 311.297 1.930 30 40 DDEB Cc1nc([C@H]2CCCN2CC(=O)N[C@](C)(C#N)C2CC2)no1 107046781 UYOCTVCCGRTIFL-IUODEOHRSA-N 303.366 1.323 30 40 DDEB CN/N=C(\Cc1occc(=O)c1O)C(=O)Nc1ccccc1C 104291064 VCJOLTSYSKCKCS-XDHOZWIPSA-N 315.329 1.410 30 40 DDEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCCO)[C@H]3[C@@H]3O[C@@]132 12659739 JTRRPZVFSRBZIV-YYCZLEPPSA-N 323.433 1.484 30 40 DDEB biogenic Cc1nn(C/C(N)=N/OC(=O)c2ccccc2)c(C)c1[N+](=O)[O-] 36612069 GHLDPBKRXYAKNX-UHFFFAOYSA-N 317.305 1.537 30 40 DDEB CN(CC(=O)N1CCc2ccccc2C1)c1ccc(C#N)cn1 60560865 RPQRQOQQNYJEEN-UHFFFAOYSA-N 306.369 1.974 30 40 DDEB Cc1nc(C)n(C[C@@H]2CN(Cc3ccccc3C#N)CCO2)n1 72253423 JYHNOFLAXDXJNF-KRWDZBQOSA-N 311.389 1.668 30 40 DDEB CCS(=O)(=O)CCN/C(=N\C1CC1)NCC1CCCCC1 72283367 DGUSTAFFQPLJEE-UHFFFAOYSA-N 315.483 1.699 30 40 DDEB C#CCN1CCN(S(=O)(=O)Cc2ccc(F)cc2F)CC1 97235905 OIVBWOXNWYMCAV-UHFFFAOYSA-N 314.357 1.045 30 40 DDEB Cc1nc(C)c(F)c(N2CCN(c3ccc(C#N)cn3)CC2)n1 356781819 OUONDEOZMKXFOJ-UHFFFAOYSA-N 312.352 1.826 30 40 DDEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCc2c(ncn2C)C1 69696857 BTEFJPYMOFIUGK-ZDUSSCGKSA-N 315.421 1.509 30 40 DDEB N#Cc1ccc(N2C[C@H]3CN(c4ncccc4C#N)C[C@@H]3C2)cn1 2086968260 BIHPVUQEQLZPAL-GJZGRUSLSA-N 316.368 1.793 30 40 DDEB C=CCCNC(=S)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 6457995 QVODFRIRAHXJFE-UHFFFAOYSA-N 309.347 1.784 30 40 DDEB N#Cc1c(Cl)nc2c(c1C#N)CCCC2([N+](=O)[O-])[N+](=O)[O-] 19332925 AOPUSPHXWHBBBP-UHFFFAOYSA-N 307.653 1.521 30 40 DDEB CCS(=O)(=O)NCCCNc1nc2c(cc1C#N)CCCC2 96487530 CJXXHRYATCEEGQ-UHFFFAOYSA-N 322.434 1.573 30 40 DDEB CONC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1 83915070 HCOLSCBNZFFZRH-UHFFFAOYSA-N 316.317 1.700 30 40 DDEB N#Cc1cc(Br)ccc1N1CCN2C(=O)NC[C@@H]2C1 97083918 HSIFGIULNXPPLW-LLVKDONJSA-N 321.178 1.535 30 40 DDEB CN(C(=O)c1cccc(-n2cccn2)n1)c1ncccc1C#N 97085601 SGPHQMNPNVVUGE-UHFFFAOYSA-N 304.313 1.811 30 40 DDEB CCS(=O)(=O)NCCCNc1cc(C#N)c2ccccc2n1 72290344 VATNXTHRSRBIAA-UHFFFAOYSA-N 318.402 1.848 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C=O 218140231 TVPRHHTXUTZCQW-MCIONIFRSA-N 307.327 1.025 30 40 DDEB CC(C)(C)OC(=O)N1CCN(c2ccc(/C=N/O)cn2)CC1 72225560 AEMGVLUIEGKOLJ-GZTJUZNOSA-N 306.366 1.947 30 40 DDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(O)c1)OC 95101294 PSAMQTLGVRZLIX-CQSZACIVSA-N 321.329 1.296 30 40 DDEB C[C@H]1CN(C(=O)CN(C#N)c2ccc(F)c(C#N)c2)C[C@@H](C)O1 96436680 OLQWGKXZTOLGPZ-TXEJJXNPSA-N 316.336 1.621 30 40 DDEB Cc1ccn(CCN2C(=O)c3ccccc3C2=O)c(=O)c1C#N 97377547 WLHNMLXMLVTBQP-UHFFFAOYSA-N 307.309 1.325 30 40 DDEB CC(C)[C@@H]1Oc2cc3oc(=O)ccc3cc2/C1=N\NC(N)=S 296190 LKPJRNUGQQFVEX-DLRWLJPMSA-N 317.370 1.747 30 40 DDEB COc1ccccc1NC(=O)C(=O)[C@H](C#N)CC(C)(C)C=O 5715035 XNUNYRGHHQDACP-NSHDSACASA-N 302.330 1.958 30 40 DDEB O=C(NC/C(O)=N/c1ncn[nH]1)c1cccc(Br)c1 23141949 GDSLVGRLLIGPTF-UHFFFAOYSA-N 324.138 1.585 30 40 DDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(OC)c1 286112 ASAZPNIRHBDBNM-AWEZNQCLSA-N 319.313 1.153 30 40 DDEB CC(C)[C@@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 22966851 GNYNHKHDUWMCCV-GFCCVEGCSA-N 323.418 1.339 30 40 DDEB C=CCNC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 6175214 HTRJAMOJABGISX-JTQLQIEISA-N 316.810 1.797 30 40 DDEB NC[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F 100236501 WPLTWMWZVNYQDD-SCSAIBSYSA-N 305.165 1.494 30 40 DDEB CC(C)[C@H]1NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O 14121128 LCRZLDLIGYXONF-CYBMUJFWSA-N 300.318 1.073 30 40 DDEB C#CCN(CC1CC1)C(=O)c1ccc(OC)c(-n2cnnn2)c1 97081428 MZQAQRWUZPTFPU-UHFFFAOYSA-N 311.345 1.156 30 40 DDEB Cn1cc(C#N)cc1/C(O)=N/S(=O)(=O)C[C@@H]1CCCCO1 83766386 LTHDQBZFPVVCEX-NSHDSACASA-N 311.363 1.100 30 40 DDEB N#Cc1ccc(CN2CCC[C@H](N3CCNC3=O)C2)c(F)c1 71841122 MOQUHZYHNYCRRB-AWEZNQCLSA-N 302.353 1.687 30 40 DDEB N#Cc1ccsc1C(=O)N1CCCN(c2cccnn2)CC1 69982051 JYOKNSUJJFMCPC-UHFFFAOYSA-N 313.386 1.762 30 40 DDEB C[C@](O)(CNC(=O)c1ccc(C#N)cn1)c1ccc(F)cc1F 71907901 KZAHOVBGMQUQRG-INIZCTEOSA-N 317.295 1.869 30 40 DDEB C=CCO[C@@H]1CN(C(=O)c2cc(C)nn2CC)[C@@H]2CCCO[C@H]12 96042374 JEWQLNGJBCPUAX-BMFZPTHFSA-N 319.405 1.786 30 40 DDEB CCOC(=O)[C@H](CS)NC(=O)[C@@H](C)Cn1cc(Cl)cn1 12413621 QUQMAJDHWWNPKU-WPRPVWTQSA-N 319.814 1.150 30 40 DDEB Cc1nn(Cc2nc(Cc3ccccc3)no2)c(=O)c(C#N)c1C 31653420 RACYUODEYSIJMY-UHFFFAOYSA-N 321.340 1.754 30 40 DDEB N#CC1(NC(=O)Cn2cnc3ccsc3c2=O)CCCC1 26018799 LUJQMHQWBXAPCA-UHFFFAOYSA-N 302.359 1.411 30 40 DDEB CC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N 25168141 ODBVMNQGWZLQIK-UHFFFAOYSA-N 301.325 1.534 30 40 DDEB C[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C(=O)N[C@@]1(N)[C@@H]2C 102716868 OQDDBYZZDVFWSE-YUBHHTAFSA-N 319.368 1.384 30 40 DDEB CC(C)N1CC[C@H](N(C)CCOc2cccc(C#N)c2)C1=O 95406534 PGZWRMRKQIKWSW-INIZCTEOSA-N 301.390 1.878 30 40 DDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1 5141399 SOOLRIOVWBFRMT-PMNAPUGNSA-N 324.427 1.616 30 40 DDEB CC[C@](C)(C#N)NC(=O)Cn1cccc(C(F)(F)F)c1=O 65625815 ACQGAWKHLAPADQ-GFCCVEGCSA-N 301.268 1.676 30 40 DDEB Cc1nnc(CN(C)[C@H]2CCN(c3ccc(C#N)cc3)C2=O)n1C 72489382 RLIIIGILKGGDNT-HNNXBMFYSA-N 324.388 1.233 30 40 DDEB C[C@H](OC[C@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccccc1 69282083 HRGPOMVIIDIAAF-NWDGAFQWSA-N 313.375 1.916 30 40 DDEB CC(=O)Oc1nc(N)c(C#N)c(C(=O)c2ccccc2)c1C#N 66087546 DNXQJSFJVMUPIJ-UHFFFAOYSA-N 306.281 1.563 30 40 DDEB COC(=O)c1ccc(/N=C(\N)Nc2ccc([N+](=O)[O-])cn2)cc1 225236452 CUPCRLVGNBNOJU-UHFFFAOYSA-N 315.289 1.835 30 40 DDEB C[C@@H]1C[C@H]1N/C(=N/CCc1cccs1)NCC(=O)N(C)C 195536090 ILFBWPRTVJUKRD-DGCLKSJQSA-N 308.451 1.322 30 40 DDEB N#Cc1ccc(N2CCC(C(=O)NCc3cccnc3)CC2)cn1 91480809 OXEIWVHVNCHTAQ-UHFFFAOYSA-N 321.384 1.881 30 40 DDEB CC1=NN(CN2CCCCC2)C(=O)/C1=N\Nc1cccnc1 13408179 IGCSKYLEXXRXQU-JXAWBTAJSA-N 300.366 1.511 30 40 DDEB O=C(O)[C@H]1CS[C@@H](c2ccccc2O)N1C(=O)CCS 4632086 BSHDUMDXSRLRBI-SKDRFNHKSA-N 313.400 1.739 30 40 DDEB N#Cc1ccc(NCCNC(=O)c2cc(Cl)ccn2)nc1 32828180 GUYBREMYHUWGCR-UHFFFAOYSA-N 301.737 1.844 30 40 DDEB CC(C)[C@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 22966853 GNYNHKHDUWMCCV-LBPRGKRZSA-N 323.418 1.339 30 40 DDEB COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CCC(=O)O 4993160 BRTLFKFCMIXWEJ-CQSZACIVSA-N 319.313 1.454 30 40 DDEB C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)Nc1nccs1 7462700 BDVDWEVNUBGGLJ-ZCFIWIBFSA-N 306.376 1.506 30 40 DDEB COCCCNc1c(C#N)c2c(c3nncn13)CN(C)CC2 13691205 VQAAOAQZZAZJBA-UHFFFAOYSA-N 300.366 1.037 30 40 DDEB C=C(C)Cn1c(=O)c2c(nc3n(CC)c(C)c(C)n23)n(C)c1=O 4314448 FPXXOIKGFJWXRP-UHFFFAOYSA-N 315.377 1.362 30 40 DDEB C[C@H]1CN(c2nnc(/N=C/N3CCOCC3)s2)C[C@H](C)O1 4478116 KJYUNKWMXUHYIJ-HSFXNQSJSA-N 311.411 1.144 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CSc1n[nH]c(=O)n1C1CC1 8503745 DGQNGCYKMATEQW-CYBMUJFWSA-N 309.395 1.053 30 40 DDEB N#Cc1ccc(C(=O)NCCC(=O)NCc2ccccn2)cc1 97164014 WAIYERJVFNTSEK-UHFFFAOYSA-N 308.341 1.390 30 40 DDEB N#Cc1nccnc1N1CC(n2cc(-c3ccccc3)nn2)C1 95999409 TUAWCSWAUQTSQX-UHFFFAOYSA-N 303.329 1.668 30 40 DDEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1ccnnc1)C2 96229997 XEPWMLYCLZLUIY-QGZVFWFLSA-N 314.389 1.650 30 40 DDEB Cc1nc(N2CCN(c3cnn(C)c3)CC2)c(Cl)cc1C#N 292814624 ZHOXCVZAXMHFFO-UHFFFAOYSA-N 316.796 1.975 30 40 DDEB C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1 5018781 NXJNKPZRFHEVQX-XYOKQWHBSA-N 302.286 1.229 30 40 DDEB O=[N+]([O-])c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 2462061 ACGXVHJPOSRLEF-NXEZZACHSA-N 313.360 1.084 30 40 DDEB CCC(=O)N[C@@H](CCSC)C(=O)NCC#Cc1ccccc1 54152264 VRLPLNBWPCJPDD-HNNXBMFYSA-N 318.442 1.802 30 40 DDEB COc1cc(CC(=O)N(C)C[C@@H](C)C#N)cc(OC)c1OC 58210272 KPYBDTKGAPGINY-NSHDSACASA-N 306.362 1.873 30 40 DDEB CN(C(=O)CCN1C(=O)c2ccccc2C1=O)C1(C#N)CCC1 58283112 NZWCGNHZFVQMMF-UHFFFAOYSA-N 311.341 1.577 30 40 DDEB C=CCNC(=O)CCC(=O)NCCc1ccc(OC)c(OC)c1 4599503 KLUUMBXVGJCWHR-UHFFFAOYSA-N 320.389 1.445 30 40 DDEB CCOC(=O)c1sc(N)c(C#N)c1CN1C[C@H](C)O[C@H](C)C1 16443430 UXVVIVQURMZPIA-AOOOYVTPSA-N 323.418 1.988 30 40 DDEB C=CCO[C@H](C)C(=O)NCCc1nc2c(F)cccc2n1C 71893438 WRPXQMBGMIMWMA-LLVKDONJSA-N 305.353 1.962 30 40 DDEB C=CCN(CC=C)C(=O)CN[C@@]1(CO)CCc2ccccc21 89893954 VFLIQLISGSZUMS-GOSISDBHSA-N 300.402 1.611 30 40 DDEB CCCn1nc2c(cc1=O)CN(c1nnc(C)c(C)c1C#N)CC2 76063877 BGSXHOSEZHYCLM-UHFFFAOYSA-N 324.388 1.495 30 40 DDEB CO[C@@H]1CCC[C@@H]1OC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 78985573 MZFBIGVAPKEGKY-CABCVRRESA-N 318.373 1.907 30 40 DDEB CCN1C(=O)CS[C@@H]1c1cn(Cc2cccc(C#N)c2)nn1 216753930 MJIRWLNNURFMAH-OAHLLOKOSA-N 313.386 1.792 30 40 DDEB C#CC[C@H](NC(=O)[C@@H](O)c1cc(Cl)cc(Cl)c1)C(N)=O 97230387 KNEQPKCVNRVSQV-QWRGUYRKSA-N 315.156 1.020 30 40 DDEB CC(C)CN1C[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@@H]2C1=O 1565554441 ZVHKZGVSBDBMQD-KGLIPLIRSA-N 303.406 1.643 30 40 DDEB C=CCN(CC(N)=O)S(=O)(=O)c1cccc(C(F)(F)F)c1 22351943 UIQHVHAKLCSIMH-UHFFFAOYSA-N 322.308 1.367 30 40 DDEB CCOC(=O)C1(NS(=O)(=O)c2ccc(C#N)cc2)CCCC1 57023111 YMLBGACFBOPLFC-UHFFFAOYSA-N 322.386 1.712 30 40 DDEB N#Cc1ccc(OC[C@@H](O)Cn2nnc(-c3cccnc3)n2)cc1 58245896 OVMSDVAJCLBVLF-AWEZNQCLSA-N 322.328 1.047 30 40 DDEB C=CCn1c(SCC(N)=O)nc2sc(C)c(C)c2c1=O 3470639 PUONGJFBWQQCKK-UHFFFAOYSA-N 309.416 1.838 30 40 DDEB N#CCC[C@@H](C#N)Cn1c(=O)c(C#N)c2n(c1=O)CCCCC2 12989157 FUBUALGVJBIRRL-LBPRGKRZSA-N 311.345 1.052 30 40 DDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCCC[C@H]1C(=O)O 72280274 BYVCHBJBNKBQON-AAEUAGOBSA-N 302.330 1.791 30 40 DDEB C#CC[C@H](NC(=O)Nc1ncc(-c2ccccc2)s1)C(N)=O 95467222 UFQRWDMSFUKBJL-NSHDSACASA-N 314.370 1.809 30 40 DDEB C=CCN1C(=O)/C(=C/c2cc(C)n(CC)c2C)C(=O)NC1=S 408960012 BSUVRYPVQIIJQD-UKTHLTGXSA-N 317.414 1.938 30 40 DDEB COCCN1CC[C@@H](CNC(=O)c2cccc(CC#N)c2)C1 69666026 QOAAKIYMCOMBSR-HNNXBMFYSA-N 301.390 1.451 30 40 DDEB C[C@@H](NCC(=O)NC1(C#N)CCCCC1)[C@@H](C)n1cccn1 69741376 LOERSPYZDIYQCU-ZIAGYGMSSA-N 303.410 1.765 30 40 DDEB C=CCOC[C@@H]1CN(Cc2cnn(C)c2)Cc2ccnn2C1 96189008 COEMAFYGTIHCMA-OAHLLOKOSA-N 301.394 1.451 30 40 DDEB Cn1cc(CN2CCC[C@@H](COc3cc(C#N)ccn3)C2)cn1 1776009225 XSUVXLWONQOWKV-OAHLLOKOSA-N 311.389 1.978 30 40 DDEB C[C@@H](C#N)CN(C)C(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21 58208663 HUTKWSYTQBCSKM-QWHCGFSZSA-N 315.373 1.809 30 40 DDEB Oc1ccccc1/C=N/NC(=S)N/N=C/c1ccccc1O 1682125 IPCADHRTCDSGLW-CZCYGEDCSA-N 314.370 1.930 30 40 DDEB NC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2171432762 YCTFLPISIVVVJY-UHFFFAOYSA-N 319.364 1.991 30 40 DDEB COC(=O)CC(=O)CCNC(C)=C1C(=O)CC(C)(C)CC1=O 100207746 RMBLYBOMIYPOQB-UHFFFAOYSA-N 309.362 1.331 30 40 DDEB C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)COc1ccccc1C#N 53357999 VGLRTXLHDKPDTM-YPMHNXCESA-N 301.346 1.049 30 40 DDEB N#Cc1cccnc1NCCc1ccc(S(N)(=O)=O)s1 44936455 RLFPDKHZHHUWPD-UHFFFAOYSA-N 308.388 1.317 30 40 DDEB C=CCNC(=O)[C@@H](C)N1CCN(c2ccc(C#N)cc2F)CC1 58332020 KPEVOHGNNNUCGC-CYBMUJFWSA-N 316.380 1.510 30 40 DDEB C=CCN1/C(=N\C(=O)CCC)S[C@@H]2CS(=O)(=O)C[C@@H]21 101224938 XMTQMOBJTDTIHE-CGWHOVSOSA-N 302.421 1.070 30 40 DDEB C/N=C1\S[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)CC(=O)N1C 2728179 ZNGUCXGGRXOANK-ZEIZSXSISA-N 321.358 1.273 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)CNc1ccc(-n2cncn2)cc1 88523840 UKTRDHDSFDQTLS-ZDUSSCGKSA-N 312.377 1.687 30 40 DDEB CCOC(=O)[C@@H]1CCCN(CC(=O)N[C@@](C)(C#N)C(C)C)C1 40460829 WSMOQTFMRPMQJU-CJNGLKHVSA-N 309.410 1.316 30 40 DDEB N#C[C@H](NC(=O)COC[C@H]1CCCO1)c1ccc(F)cc1F 79095296 HONWNFFKGJFFCB-RISCZKNCSA-N 310.300 1.841 30 40 DDEB CC1(C)OC2=C(C[C@@H]1S(=O)(=O)O)C(=O)C(=O)c1ccccc12 1653703 FPVRRLQVZHMBFE-NSHDSACASA-N 322.338 1.618 30 40 DDEB N#C[C@@H](OC(=O)CN1CCCc2sccc2C1=O)C1CC1 75092210 RDBDLRCSUBXIJP-GFCCVEGCSA-N 304.371 1.982 30 40 DDEB C=CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1 8218555 ZVUAJYBLOFJBHN-VIFPVBQESA-N 302.783 1.309 30 40 DDEB CCN/C(S)=N/N=C/c1cc(OCC)c(O)c([N+](=O)[O-])c1 1969059 KQKLXPALHJMNJQ-VGOFMYFVSA-N 312.351 1.928 30 40 DDEB C=CCn1cnn(CN2CCC(NC(=O)C3CC3)CC2)c1=S 29586802 HLFWLURHTJMOMN-UHFFFAOYSA-N 321.450 1.548 30 40 DDEB C=CCOn1c(=O)c(=O)n(OCc2ccccc2)c2ccccc21 3901813 XGHLVBQDIWWVSQ-UHFFFAOYSA-N 324.336 1.407 30 40 DDEB C[C@@H]1C[C@@H](N2CC[C@H](CNc3ncccc3C#N)C2)C(=O)O1 65513009 GEZOSLDVJDYXMH-YRGRVCCFSA-N 300.362 1.391 30 40 DDEB COCCN1C[C@@H](C(=O)[C@@H](C#N)c2nc(C)cs2)CC1=O 71803527 FWCNDPJQMFDVML-WDEREUQCSA-N 307.375 1.123 30 40 DDEB CC(=O)Nc1nonc1-c1nnc(SCCCC#N)n1C 9878197 JZNYMPVOEVZOJO-UHFFFAOYSA-N 307.339 1.219 30 40 DDEB Cc1noc([C@H]2COCCN2Cc2ccc(F)c(C#N)c2)n1 97096333 RAILUCKUMSPVRN-CQSZACIVSA-N 302.309 1.962 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)N[C@H]2C[C@H](OCC)C2(C)C)c1 96416134 BXGULTXDJXVSOW-GJZGRUSLSA-N 314.385 1.926 30 40 DDEB Cc1cc(NCc2n[nH]c(=O)[nH]2)n2c(nc3ccccc32)c1C#N 75109964 GJURPKXPWOGBDR-UHFFFAOYSA-N 319.328 1.691 30 40 DDEB C=CCOc1ccc(CN2C[C@@H](C(N)=O)O[C@H](C)C2)cc1Cl 92005576 VEPUVPFLEZLZPP-ABAIWWIYSA-N 324.808 1.979 30 40 DDEB CC1(C)O[C@H]2/C(=N\O)[C@@H](COC(=O)c3ccccc3)O[C@@H]2O1 5081284 QUQPNOIDCLSRCH-HEOBHOIBSA-N 307.302 1.550 30 40 DDEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1c(C)cccc1[N+](=O)[O-] 101425623 UBEGULINPKNOOS-GDNBJRDFSA-N 320.334 1.133 30 40 DDEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCn2ccnc2C1 97201347 DYZNLZVRUQVJGH-ZDUSSCGKSA-N 301.394 1.430 30 40 DDEB N#CCN(Cc1ccccc1)S(=O)(=O)C[C@H]1CCCCO1 68897114 DBIWTUWLCUWYIF-OAHLLOKOSA-N 308.403 1.911 30 40 DDEB N/C(=N\OC(=O)c1occc1Br)c1cccnc1 28224096 OAQROMOSIQJAIR-UHFFFAOYSA-N 310.107 1.914 30 40 DDEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CC 32501542 QLYLWBCEDXDICC-LFKJQCHSSA-N 304.437 1.149 30 40 DDEB COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C=C(C)O[C@H]3O 5767720 KBYFQSOWBFNZAW-OAHLLOKOSA-N 304.254 1.389 30 40 DDEB biogenic C=CCOCc1ncn2c1CN(C(=O)[C@H]1CCOC1)CCC2 96259955 BCZZZTWSRRDUQS-ZDUSSCGKSA-N 305.378 1.355 30 40 DDEB N#Cc1cccc(N[C@@H]2CO[C@]3(CCN(c4cnccn4)C3)C2)n1 96219255 ZVULYJSJLPHGPR-WMLDXEAASA-N 322.372 1.593 30 40 DDEB COc1ccccc1OCC#CCNC(=O)[C@H]1CCCN(C)C1 90610346 ULNNYRJQZLXAMC-HNNXBMFYSA-N 316.401 1.535 30 40 DDEB Cc1ncc(CNC(=O)C(=O)Nc2cccc(C#N)c2)s1 76018287 NVZAHBULZOXIJU-UHFFFAOYSA-N 300.343 1.578 30 40 DDEB NC(=O)COc1ccc(/C=N/n2cnc3ccccc3c2=O)cc1 15147223 LWZHISHIHIHKJR-AWQFTUOYSA-N 322.324 1.143 30 40 DDEB C[C@H](C(=O)N1CCC(C#N)CC1)n1nc2c(cc1=O)CCC2 585150493 OJIHTSDNLLYBJA-LLVKDONJSA-N 300.362 1.055 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3F)[C@@]12C#N 19875098 OUIFFTFHCOJGQE-MRVWCRGKSA-N 300.293 1.260 30 40 DDEB O=S1(=O)N=C(N/N=C/c2ccc(O)cc2)c2ccccc21 85409411 ZZXVTUVAHSFQAD-OQLLNIDSSA-N 301.327 1.465 30 40 DDEB C=CC/N=C1\NC(=O)[C@@H](CC(=O)NCc2ccccc2)S1 21132396 KFNAPTQMUNQSMD-GFCCVEGCSA-N 303.387 1.467 30 40 DDEB C[C@@H]([C@@H]1Cc2ccccc2O1)N(C)S(=O)(=O)CC1(C#N)CC1 97144675 AXKKGQSXXKHUMW-WFASDCNBSA-N 320.414 1.944 30 40 DDEB CN(CCO)C1(CNC(=O)c2cc(C#N)c[nH]2)CCCCC1 95409425 LYQGPFAPHUDZFY-UHFFFAOYSA-N 304.394 1.243 30 40 DDEB CC(C)(O)C#Cc1ccc(C(=O)N2CC[C@@H](n3ccnc3)C2)o1 65532115 AUHNDGDXYJRGEI-CYBMUJFWSA-N 313.357 1.686 30 40 DDEB C/N=C(/NCc1noc(C)n1)N(C)CCOc1ccc(C)cc1 88924838 WGLIADJJYVVWGS-UHFFFAOYSA-N 317.393 1.773 30 40 DDEB C=CCc1cc(C(=O)N2CCC(C(N)=O)CC2)ccc1OC 408705717 LYADVEJEOAGZQQ-UHFFFAOYSA-N 302.374 1.761 30 40 DDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@]1(N)C#N 218189877 MMULWJRLWHWYNQ-DCAQKATOSA-N 315.192 1.181 30 40 DDEB N#Cc1cccc(C(=O)NCC2CCN(c3ncccn3)CC2)c1 43976838 XKUSNPOSFJVIAV-UHFFFAOYSA-N 321.384 1.995 30 40 DDEB CCCNc1ccc(C#N)cc1NS(=O)(=O)c1cn(C)cn1 96427080 JXRSCNGUEPEPML-UHFFFAOYSA-N 319.390 1.914 30 40 DDEB CC(=O)/C(=N\Nc1ccccc1C(=O)O)C(=O)C(F)(F)F 5377901 QKPBQGKQDMFUMN-RQZCQDPDSA-N 302.208 1.873 30 40 DDEB COC(=O)[C@@H](C#N)[C@H](C#N)c1cc(OC)c(OC)cc1[N+](=O)[O-] 1706042 ZDGKPCLVNRHIQD-ZJUUUORDSA-N 319.273 1.532 30 40 DDEB CCn1c(=O)c(C#N)nn(-c2ccccc2C(F)(F)F)c1=O 1408852 PYRZUGWVVQABBQ-UHFFFAOYSA-N 310.235 1.305 30 40 DDEB CCC(=O)N1CC[C@H](NCc2cc(C#N)n(C)c2C)[C@H](C)C1 84718242 ZRRCVHFTWGAMHH-WBMJQRKESA-N 302.422 1.942 30 40 DDEB COCCN1CNC(=Nc2nc(C)c3ccc(C)cc3n2)NC1 19320724 OJORRYHFWWNJHO-UHFFFAOYSA-N 314.393 1.290 30 40 DDEB C=CCNC(=O)NC(=O)COC(=O)CCOc1ccccc1 6513904 KYMKNHKXMSBSST-UHFFFAOYSA-N 306.318 1.011 30 40 DDEB N#Cc1ccc(CN2CCCC[C@H]2C(=O)N2CCOCC2)cc1 66893792 OSTWSBUYBCQCBT-KRWDZBQOSA-N 313.401 1.772 30 40 DDEB CN1CCC(C#N)(NC(=O)[C@H]2Cc3cc(F)ccc3O2)CC1 96419272 OXKIAMBKNJNHKM-CQSZACIVSA-N 303.337 1.233 30 40 DDEB N#Cc1cc(C#N)c(SCC(=O)NCc2ccccc2)nc1N 18240432 HJLXIBLMOHKTAG-UHFFFAOYSA-N 323.381 1.816 30 40 DDEB CNC(=O)CN1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1 97144464 KKDIGOXQVYMNRW-UHFFFAOYSA-N 317.349 1.089 30 40 DDEB N#Cc1cccc(CN2CCC[C@H](C(=O)N3CCOCC3)C2)c1 9982881 CFAIKFGKGYWIRI-KRWDZBQOSA-N 313.401 1.629 30 40 DDEB CCNC(=NCCCC(=O)N1CCc2ccccc21)NCC 195530169 GHYKXJFNDLSVEG-UHFFFAOYSA-N 302.422 1.931 30 40 DDEB C=CCN(CC=C)C(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1 5709843 IAAUPTKLCZZLSK-UHFFFAOYSA-N 319.317 1.534 30 40 DDEB C=CCNC(=O)CSc1nnnn1-c1ccc(OCC)cc1 5016327 RISYKHUOUKRRJS-UHFFFAOYSA-N 319.390 1.455 30 40 DDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)cc1O)[C@@H]1C=C[C@@H]2C12CC2 100058728 AOSRHVBECSSYLY-HCDOKEMZSA-N 324.336 1.629 30 40 DDEB CCCc1cc(=O)[nH]c(SCC(=O)N[C@](C)(C#N)C(C)C)n1 12565878 NMULSROZIPZEIW-OAHLLOKOSA-N 322.434 1.869 30 40 DDEB C/N=C(/NCc1ccnc(N2CCOCC2)c1)NC1CCCC1 72271930 CXSRVHKFDCYPMI-UHFFFAOYSA-N 317.437 1.526 30 40 DDEB C[C@@H]1CCc2ccccc2N1CCn1cc(C#N)c(O)nc1=O 48325391 CAJQOJCMZRNXBQ-GFCCVEGCSA-N 310.357 1.662 30 40 DDEB N[C@@H](CC(F)(F)C(F)(F)OC(F)(F)C(F)F)C(=O)O 68591439 DSRXPNKBCLZSBW-REOHCLBHSA-N 305.121 1.891 30 40 DDEB CC(C)C[C@H](N/C=C1\C(=O)Oc2ccccc2C1=O)C(=O)O 3656341 LFIVSPLBBFPNNJ-KGTBHZDVSA-N 303.314 1.761 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCC[C@H](C2OCCO2)C1 69304525 MHAWLLNZJAKBRG-BBRMVZONSA-N 309.410 1.126 30 40 DDEB COCCN1[C@@H](C)CN(c2nccc(C#N)c2[N+](=O)[O-])C[C@H]1C 95973085 OXYAWTNZIJIAPP-TXEJJXNPSA-N 319.365 1.407 30 40 DDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccccn2)C1 225483508 JPBVEVLWDCQDGD-GFCCVEGCSA-N 309.329 1.427 30 40 DDEB Cn1cc(C(N)=O)cc1C(=O)OCC#Cc1ccc(Cl)cc1 88818184 NFPUPHAAECNRKG-UHFFFAOYSA-N 316.744 1.986 30 40 DDEB CCCn1nnnc1Cn1c(C)nnc1-c1cccc(C#N)c1 96416372 QYLRCGUMSDHYKV-UHFFFAOYSA-N 308.349 1.570 30 40 DDEB N#Cc1nccnc1N1CCN(Cc2ccccc2)[C@@H](C#N)C1 79311319 LAGHJLZKOWYYHC-HNNXBMFYSA-N 304.357 1.563 30 40 DDEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc(OC)c1O 5674981 VWMGWNBHJCESDR-YRNVUSSQSA-N 316.313 1.221 30 40 DDEB CC(C)CN1C(=O)C(=O)N(Cc2cc(C#N)ccc2F)C1=O 11393854 BEAYFZDJSKHRJW-UHFFFAOYSA-N 303.293 1.644 30 40 DDEB N#Cc1ccnc(N2CCO[C@@H](C(=O)N3CCCCC3)C2)c1 1888846805 TXEVFNKUXWHSHM-CQSZACIVSA-N 300.362 1.171 30 40 DDEB CCn1c(=O)n(CC(=O)N[C@@](C)(C#N)C(C)C)c2ccccc21 14117652 KYMVSSIKVGXSHB-KRWDZBQOSA-N 314.389 1.877 30 40 DDEB CN(CCCc1n[nH]c(N)c1C#N)c1ncnc2ccsc12 24717269 QMLIKBZQHDQPMD-UHFFFAOYSA-N 313.390 1.937 30 40 DDEB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(C#N)c1C 99247 INLXNRAUZIOQGU-UHFFFAOYSA-N 301.277 1.728 30 40 DDEB O=c1[nH]ncc(N/N=C/c2ccccc2O)c1Br 31858783 WALFSSDYKRABQC-WLRTZDKTSA-N 309.123 1.684 30 40 DDEB N#Cc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1 58140374 BJRNMGGIZGBELV-HNNXBMFYSA-N 308.341 1.776 30 40 DDEB CN(Cc1cccc(O)c1)C(=O)CNC(=O)c1ccc(C#N)cc1 69657240 JJPIZPTXLUOIBY-UHFFFAOYSA-N 323.352 1.652 30 40 DDEB C=CC/N=C(\NCCCO)NCc1ccc(OC)c(OC)c1 73426965 WNQKYHYQZKZHDA-UHFFFAOYSA-N 307.394 1.307 30 40 DDEB CCN(CC)S(=O)(=O)/N=C(\O)c1ccc(C)c([N+](=O)[O-])c1 78984798 JATVSFUVFKGTQH-UHFFFAOYSA-N 315.351 1.794 30 40 DDEB COC[C@H]1CN(C)C[C@@]12CCN(C(=O)C1(C#N)CCCC1)C2 585102830 JQZLPCQRVIVJGU-RHSMWYFYSA-N 305.422 1.497 30 40 DDEB C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]1CC=C(C)[C@@H]21 12891261 XMJROHDIQQOWTO-DLPJJRSVSA-N 306.358 1.753 30 40 DDEB biogenic CN(C)/C=C(\C(=O)C(F)(F)F)c1nnnn1-c1ccccc1 5197557 FGVUKFBPSJLUDT-CSKARUKUSA-N 311.267 1.696 30 40 DDEB C[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1ccc(C#N)cc1 42324515 FYCQOLJBQYFTJY-AAEUAGOBSA-N 321.402 1.353 30 40 DDEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1O 59139299 PZWNAOHSDRSTAB-UHFFFAOYSA-N 316.382 1.719 30 40 DDEB Cc1nn(CC(=O)N[C@@H](C)c2ccco2)c(=O)c(C#N)c1C 7385542 SCVOXYNUXPHDFZ-NSHDSACASA-N 300.318 1.202 30 40 DDEB Cn1ccnc1CN1CCN(Cc2ccc(C#N)cc2F)CC1 69414954 YGDRNLAPLDDLGT-UHFFFAOYSA-N 313.380 1.749 30 40 DDEB Cc1cc(C)n(C[C@@H]2CN(C[C@H](C#N)CCC#N)CCO2)n1 69491273 ZUFATMURBYPDDO-HOTGVXAUSA-N 301.394 1.644 30 40 DDEB COCCN1CCC(CNC(=O)C2(C#N)CCCCC2)CC1 89414163 FCRPTJPQPUKVMG-UHFFFAOYSA-N 307.438 1.935 30 40 DDEB CCC[C@H]1NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O 14736653 ZZHWQNUIWXZOGR-GFCCVEGCSA-N 300.318 1.217 30 40 DDEB Cc1cc(N2CCN(c3cnccc3C#N)CC2)nc(N(C)C)n1 1889104481 PINCNYJKTJPHDR-UHFFFAOYSA-N 323.404 1.444 30 40 DDEB CN(CC(=O)N1CCC[C@H]1Cn1cccn1)c1ccc(C#N)cn1 71866630 QEOLZMVCIVMCIM-HNNXBMFYSA-N 324.388 1.277 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCN(c2nccs2)CC1 44894381 GKUPCKWQQZVRHT-HNNXBMFYSA-N 321.450 1.320 30 40 DDEB N#Cc1ncn(CC(=O)NCc2ccc(Br)cc2)n1 95427098 HXCHKSQWTHKKDN-UHFFFAOYSA-N 320.150 1.229 30 40 DDEB C=CCNC(=O)CN1[C@@H]2CC[C@@H]1CC(O)(c1ccccn1)C2 100161909 DAVFPLODOBBWHW-ZIAGYGMSSA-N 301.390 1.198 30 40 DDEB COc1cc(CC/C(O)=N/S(C)(=O)=O)cc(OC)c1OC 48478823 BMNIRBPUNOLRPY-UHFFFAOYSA-N 317.363 1.561 30 40 DDEB Cn1cc(/C=C2/Oc3ccc(Cl)cc3C2=O)c(=O)n(C)c1=O 96032928 MXYRHHWXRJUVKW-LFYBBSHMSA-N 318.716 1.354 30 40 DDEB Cn1cc([C@H]2CCCN2CC(=O)N[C@](C)(C#N)C2CC2)cn1 71797353 RVHRUWMDKYUPRT-GDBMZVCRSA-N 301.394 1.365 30 40 DDEB C#CCOC1CCN(S(=O)(=O)c2cc(C)cc(F)c2)CC1 96446611 MERCHAAVAZFQLN-UHFFFAOYSA-N 311.378 1.937 30 40 DDEB C[C@@H](/N=C(/NCC(=O)N(C)C)N1CCC2(CCC2)C1)C1CC1 97139581 JXAYBZQTAHUSJT-CYBMUJFWSA-N 306.454 1.695 30 40 DDEB C[C@H]1COC[C@@H](C)N1CCS(=O)(=O)c1ccc(C#N)cc1 81515352 HOIZCSMOHFKNGL-BETUJISGSA-N 308.403 1.441 30 40 DDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(N)C#N 252515675 MMULWJRLWHWYNQ-HBNTYKKESA-N 315.192 1.181 30 40 DDEB OC[C@@H](O)COCCCC(F)(F)C(F)(F)C(F)(F)F 1772820735 FHGCXDFSONCRGK-ZCFIWIBFSA-N 302.186 1.969 30 40 DDEB C[S@](=O)c1ccc(/C(O)=N/S(=O)(=O)c2cccnc2)cc1 42321921 QQWWNCSPIGPUKV-HXUWFJFHSA-N 324.383 1.513 30 40 DDEB COc1cc(/C=N/NC2=NC(=O)CS2)cc(OC)c1OC 1043738 FTTJVOUPARAIBB-MKMNVTDBSA-N 309.347 1.265 30 40 DDEB CCN1C(=O)/C(=N\N2C(=O)CSC2=S)c2ccccc21 3229317 OAIPYZBOCRVOHL-KAMYIIQDSA-N 305.384 1.618 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)cc1O 169617488 OTACDJQEZJJVOX-WLSOYFPPSA-N 312.325 1.629 30 40 DDEB Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N(C)CCC#N 58268472 OVHNCCGCANATBE-UHFFFAOYSA-N 311.345 1.055 30 40 DDEB C/N=C(/NC)NC[C@H](O)COc1cccc(Cl)c1Cl 58366278 QTOOXZRTCOALSI-QMMMGPOBSA-N 306.193 1.528 30 40 DDEB CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CCN(C)CC1 12729459 BYXHMHOBLXKXBE-NBVRZTHBSA-N 324.812 1.876 30 40 DDEB COc1ccc(OC)c(/C=N/Nc2cn[nH]c(=O)c2Cl)c1 13149343 UNCFPSMXHOWVGJ-GIDUJCDVSA-N 308.725 1.887 30 40 DDEB Cn1c(NCC2(c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O 14167243 YAZCODGELITOHL-UHFFFAOYSA-N 310.357 1.099 30 40 DDEB Cc1cc(NC(=O)CO/N=C(\N)c2ccc(Cl)cc2)no1 15572931 WGAUXJWVOWVDHS-UHFFFAOYSA-N 308.725 1.912 30 40 DDEB Cc1ccc(-n2nnnc2NCCNc2ncccc2C#N)cc1 84177465 RVTAULHINKIDRA-UHFFFAOYSA-N 320.360 1.761 30 40 DDEB CCOc1cc([C@H]2NC(=O)N(N)C(C)=C2C(C)=O)ccc1O 408731654 OKSYIFBDCYQXMN-CQSZACIVSA-N 305.334 1.594 30 40 DDEB CC[C@H](C)/C(O)=N/S(=O)(=O)c1ccc(CNC(N)=O)cc1 62677603 UGTKAPNOVXBDCO-VIFPVBQESA-N 313.379 1.546 30 40 DDEB N#Cc1ccc(S(=O)(=O)NCCn2ccnc2C2CC2)cc1 225568617 OARSNCYEEGALOM-UHFFFAOYSA-N 316.386 1.611 30 40 DDEB C=CCN(CC=C)C(=O)C(=O)NC1=CC(=O)c2ccccc2C1=O 255187155 BOPDECCOSXIKOH-UHFFFAOYSA-N 324.336 1.266 30 40 DDEB N#Cc1ccccc1CN1CC(F)(F)C[C@]2(CCNC2=O)C1 585093202 JBKWAHJQEHIJRP-OAHLLOKOSA-N 305.328 1.906 30 40 DDEB C=CCN/C(=N/C[C@@H]1CCCO1)NCCNc1ccccn1 72743771 JRULZVODKBBXHC-AWEZNQCLSA-N 303.410 1.394 30 40 DDEB Fc1ccccc1/C=N/Nc1cc(N2CCOCC2)ncn1 5003224 SHUBMWHXHYJYPQ-VXLYETTFSA-N 301.325 1.898 30 40 DDEB COC(=S)N/N=C\C(=N/NC(=S)OC)c1ccccc1 5526486 QLLXTEVTEMTVMK-BXIAMOKOSA-N 310.404 1.418 30 40 DDEB COc1cc(/C=N/NC2=NC(=O)CS2)ccc1OCC#N 6441230 VLBKWSCOVWBWLN-VIZOYTHASA-N 304.331 1.150 30 40 DDEB CN(CCC#N)C(=O)CN1CCO[C@H](c2ccc(F)cc2)C1 23057528 PZPBZZCPOSYTCR-HNNXBMFYSA-N 305.353 1.571 30 40 DDEB C=CCN1CCO[C@H]2CN(C(=O)CC3(OC)CCC3)CC[C@H]2C1 1565553171 MROKMSKODAHARA-HOTGVXAUSA-N 322.449 1.681 30 40 DDEB COC(=O)c1ccc(C)c(S(=O)(=O)N[C@@H](C#N)C(C)(C)C)c1 79104467 JMBZRXFTUDQRKV-ZDUSSCGKSA-N 324.402 1.998 30 40 DDEB Cc1ccc(S(=O)(=O)/N=C(N)/N=C(\O)c2ccco2)cc1 23279041 DYRUDCXXTXVEFR-UHFFFAOYSA-N 307.331 1.596 30 40 DDEB CCc1ccsc1C(=O)N(CCC#N)CCN1CCOCC1 58227197 DOIWWVLVNJHPBE-UHFFFAOYSA-N 321.446 1.999 30 40 DDEB CC(C)N(CC#N)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 95965326 PXFNDRZFYFEFQY-UHFFFAOYSA-N 307.375 1.494 30 40 DDEB N#Cc1c(Cl)cccc1OC[C@H](O)Cn1cc([N+](=O)[O-])cn1 95439118 ISICDNFVTVDURQ-SNVBAGLBSA-N 322.708 1.756 30 40 DDEB C[C@H](C#N)CN(C)CC(=O)N1CCO[C@H](c2ccc(F)cc2)C1 65537696 XQVJNQVRLMVHEZ-CJNGLKHVSA-N 319.380 1.817 30 40 DDEB Cn1cc([C@H]2CCCN2CC(=O)N[C@@](C)(C#N)C2CC2)cn1 71797354 RVHRUWMDKYUPRT-ZBFHGGJFSA-N 301.394 1.365 30 40 DDEB CCCCCCCn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C 8397462 LCYCFAJTHCOJNU-UHFFFAOYSA-N 307.398 1.460 30 40 DDEB CCOC(=O)[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(C)cc1 218245957 UJZAIRTZVLTVSJ-KCQAQPDRSA-N 307.371 1.579 30 40 DDEB N/C(=N/C[C@H](c1cccnc1)N1CCCC1)N1CCSCC1 195544000 WTGFAKDSALAKTR-OAHLLOKOSA-N 319.478 1.582 30 40 DDEB N#Cc1cnc2c(/N=N/c3ccc4c(c3)OCO4)c(N)nn2c1N 97944945 NKVVLINHFHJCHU-FMQUCBEESA-N 322.288 1.909 30 40 DDEB C#CCN(CC(=O)N1C[C@@H](C)O[C@H](C)C1)Cc1cccc(C)n1 76144193 KMVOITNCCNUKBI-HZPDHXFCSA-N 315.417 1.461 30 40 DDEB Cc1cn2nc(N3CCN(c4cccc(C#N)n4)CC3)ccc2n1 1888888085 XKMNQVFUZRYIRG-UHFFFAOYSA-N 319.372 1.631 30 40 DDEB CN1CCO[C@@H]2CN(C(=O)Cc3ccc(C#N)cc3)CC[C@@H]2C1 1565546450 BNOZGQCXTQNGGY-IAGOWNOFSA-N 313.401 1.280 30 40 DDEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)Cc3nc(C)no3)[C@@H]2C1 1565553762 IPLNKAIZDMZZGL-MJBXVCDLSA-N 321.377 1.129 30 40 DDEB C=CCN1C(=O)CO[C@@H]2CN(Cc3cccc(OC)c3)C[C@H]21 2055750551 BWSKFPJNXQWJFR-HZPDHXFCSA-N 302.374 1.293 30 40 DDEB C#CCNC(=O)Cn1c(=O)n(C2=CCCCC2)c2ccccc21 40130739 SMZPXIVYIQMDDL-UHFFFAOYSA-N 309.369 1.967 30 40 DDEB C=CCNC(=O)c1cc(Br)ccc1-n1cnnn1 20724938 ILGLCBNUUIDPEI-UHFFFAOYSA-N 308.139 1.341 30 40 DDEB C=CCN(CC(=O)N1CCNC1=O)Cc1ccc(Cl)s1 52710193 LYIUZYLDLVENBW-UHFFFAOYSA-N 313.810 1.941 30 40 DDEB C[C@@H](O)CN(CC(=O)NC1(C#N)CCCC1)c1ccccc1 58331731 IJILVAKQQSQPGO-CQSZACIVSA-N 301.390 1.826 30 40 DDEB CS[C@H]1C(C(=O)C2CC2)=C(CC(=O)O)C(=O)N1CC(C)C 62716444 KVTVRTFCDQOQAJ-HNNXBMFYSA-N 311.403 1.924 30 40 DDEB N#Cc1cccc(CS(=O)(=O)N2CCN3CCC[C@@H]3C2)c1 72277701 QSENZZLAWKFPNR-OAHLLOKOSA-N 305.403 1.168 30 40 DDEB CO[C@H](C)/C(N)=N/OCC(=O)N(Cc1ccsc1)C1CC1 75092372 YEQUUKFQVYOKQZ-SNVBAGLBSA-N 311.407 1.563 30 40 DDEB COC(=O)/C(=N/Nc1ccc(OC)cc1)Sc1nncn1C 4573004 WLNIRBRRTJJFEO-WJDWOHSUSA-N 321.362 1.514 30 40 DDEB CCNc1nc(NCC)nc(N/N=C/c2ccc(O)cc2O)n1 20932283 WDPZZMRDMQFEHS-CAOOACKPSA-N 317.353 1.592 30 40 DDEB C#CCNC(=O)COC(=O)c1ccc(OC[C@H]2CCCO2)cc1 19315773 YYLOXTZZGMZBMD-OAHLLOKOSA-N 317.341 1.151 30 40 DDEB O=[N+]([O-])C(CO)(CO)CC(F)(F)C(F)(F)C(F)(F)F 1723285 YEVDCASYHGGTRP-UHFFFAOYSA-N 303.130 1.210 30 40 DDEB CC(C)[C@@H](/C(O)=N/S(C)(=O)=O)n1nnc(-c2ccccc2)n1 66503914 FDTCBUCTCFMBBE-NSHDSACASA-N 323.378 1.453 30 40 DDEB Cc1c(C(N)=O)sc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C#N 17054270 VXUWEQZIMYXSAE-IUCAKERBSA-N 317.370 1.707 30 40 DDEB C[C@@H](NCC(=O)Nc1sccc1C#N)[C@@H](C)n1cccn1 84139635 RUYHEVSRHOCXAQ-GHMZBOCLSA-N 303.391 1.994 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cccc(O)c1 409088690 XLJNABGWYZWURQ-JWTKMXRGSA-N 308.337 1.779 30 40 DDEB C#CCOc1ccc([C@H]2CC(=O)N=C3NC=NN32)cc1OCC 38200843 ZOZXZEPZJZSUQG-GFCCVEGCSA-N 312.329 1.273 30 40 DDEB N#Cc1nc(NC(=O)[C@H]2[C@@H]3[C@@H]4[C@H]5[C@H]6C[C@@H]4[C@H]2[C@@H]6C[C@H]53)[nH]c1C#N 573150022 IMWRAFXXMDNBAQ-DYUHTIDFSA-N 305.341 1.486 30 40 DDEB N#CC1(C(=O)NC[C@H](O)COc2ccc(F)c(F)c2)CCCC1 96475353 LEBLXAARURIIMN-NSHDSACASA-N 324.327 1.905 30 40 DDEB CNC(=O)N1CCN(N=C/C=C/c2ccc([N+](=O)[O-])o2)C1=O 299888305 DRQWDMBSZHZAGN-ISXDIWSFSA-N 307.266 1.264 30 40 DDEB CC(C)[C@@](C)(O)CNS(=O)(=O)c1ccc(C#N)cc1Cl 195556099 CQSTVFCUVCDMAI-ZDUSSCGKSA-N 316.810 1.897 30 40 DDEB O=C1CN(c2cccc(Cl)c2)C(=O)CN1/N=C\c1ccc[nH]1 5760657 YXPVQECADHTHAA-LSCVHKIXSA-N 316.748 1.877 30 40 DDEB N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@@H]1c1ccc(F)cc1 4558330 OIOOAVQFVLVWMP-ZNMIVQPWSA-O 310.308 1.234 30 40 DDEB O=P(O)(O)[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)F 8673147 VCDTZELUHOABQI-REOHCLBHSA-N 312.049 1.654 30 40 DDEB CC(C)n1ncc2c1NC(=O)[C@@H]([N+](=O)[O-])[C@H]2c1cccc(O)c1 100254920 GDMWFUMGGRDGLN-STQMWFEESA-N 316.317 1.899 30 40 DDEB CC(C)NC(=O)CSc1sc2c(=O)[nH]c(O)nc2c1C#N 4987695 FEUFBPBBMIVPRW-UHFFFAOYSA-N 324.387 1.179 30 40 DDEB Cc1cc(NC(=O)CCNC(=O)OC(C)(C)C)n(CCC#N)n1 58295556 CKKNSRQESZDBAQ-UHFFFAOYSA-N 321.381 1.959 30 40 DDEB CN(C(=O)CCn1cnc2ccccc2c1=O)C1(C#N)CCC1 58406291 MNOOCHWLCFXODM-UHFFFAOYSA-N 310.357 1.691 30 40 DDEB C=CCN[C@@H](CC(=O)Nc1ccc(OC)cc1OC)C(=O)O 6441384 FTUFUUBWJDRPCN-LBPRGKRZSA-N 308.334 1.261 30 40 DDEB N#C[C@@H]1C(=O)Nc2ncnn2C12CCN(Cc1ccccc1)CC2 20673385 AKPGQLYPAPKIFF-CQSZACIVSA-N 322.372 1.361 30 40 DDEB CN1C(=O)NCC12CCN(C(=O)c1ccc(F)c(C#N)c1)CC2 521996080 CIXLLWBPBGHFRB-UHFFFAOYSA-N 316.336 1.327 30 40 DDEB N#Cc1ccc(N2CCCN(c3ccc4nncn4n3)CC2)nc1 1149204726 NUCRTUIZFOBDDM-UHFFFAOYSA-N 320.360 1.108 30 40 DDEB CNc1nc(N/N=C\c2cc([N+](=O)[O-])ccc2O)ncc1F 35409477 BWLYQRZSFBIOQQ-BNCCVWRVSA-N 306.257 1.717 30 40 DDEB C=CCc1ccccc1OC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 78442044 SGBBMKLGQDHNTR-AWEZNQCLSA-N 323.414 1.992 30 40 DDEB O=C1CN(C/C(O)=N/c2nccs2)CCN1C1CCCC1 19657839 GAKOUQNNURUKKV-UHFFFAOYSA-N 308.407 1.818 30 40 DDEB CCOC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1OC)C(C)=O 100494729 YRZRNIGCNDNXEE-QINSGFPZSA-N 309.278 1.523 30 40 DDEB O[C@]1(C(F)(F)F)NCCN=C1C(F)(F)C(F)(F)C(F)F 102717882 HRQCDFNQJXTGNX-SSDOTTSWSA-N 318.139 1.817 30 40 DDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(F)cc1 4347026 LBXIRZVEMSQJBM-ZDUSSCGKSA-N 315.308 1.830 30 40 DDEB C[C@@H]1CN(c2nnc(/N=C/N3CCOCC3)s2)C[C@@H](C)O1 1418473 KJYUNKWMXUHYIJ-YMKFKMRUSA-N 311.411 1.144 30 40 DDEB CC[C@@H]1CN(Cc2ccc(F)cc2C#N)CCN1C[C@H](C)O 106906966 WEWPCIMYFUJOKN-SUMWQHHRSA-N 305.397 1.974 30 40 DDEB Cc1ccoc1C(=O)[C@H](C#N)C(=O)CCn1cc([N+](=O)[O-])cn1 102734750 KILNJTQYNPSEOD-LLVKDONJSA-N 316.273 1.675 30 40 DDEB CC(C)(C)c1nnc(N/N=C/c2ccc(Cl)cc2)n(N)c1=O 26532358 WMEFDVRZKMZGJL-CAOOACKPSA-N 320.784 1.749 30 40 DDEB COCCCNc1nc2ccccc2nc1[C@@H](C#N)C(=O)OC 29161944 FUENRQSARYNPDO-LLVKDONJSA-N 314.345 1.858 30 40 DDEB COCCNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1 13479152 MORMFMXGUXFXPZ-LDADJPATSA-N 317.418 1.707 30 40 DDEB CN1CCc2c(C#N)c(NCc3ccco3)n3cnnc3c2C1 13725550 QVNKRZWTZZSNKG-UHFFFAOYSA-N 308.345 1.794 30 40 DDEB C/C(=C\C(=O)C(F)(F)F)NCc1ccc(S(N)(=O)=O)cc1 6651986 QPRPJWCBEWFFNO-SOFGYWHQSA-N 322.308 1.459 30 40 DDEB O=C(C[C@@H]1S/C(=N\Cc2ccccc2)NC1=O)NC1CC1 7715020 YLYHZGWQIFETDQ-LBPRGKRZSA-N 303.387 1.443 30 40 DDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N[C@H](C(N)=O)c1ccccc1 71825469 ANNKFJNPBKJMHH-LRDDRELGSA-N 323.352 1.668 30 40 DDEB COCCN1CCN(CCOc2ccccc2C#N)C[C@@H]1C 70020638 VYHISNWXDXEOPP-HNNXBMFYSA-N 303.406 1.590 30 40 DDEB CN1CC[C@@H](c2ccc(F)cc2)[C@H](COS(C)(=O)=O)C1 65748374 HAEFSUMMZPPOJC-JSGCOSHPSA-N 301.383 1.837 30 40 DDEB in-vitro C[C@H]1CCCC[C@H]1NC(=O)NC(=O)Cn1cc(C#N)ccc1=O 521395020 QMZBNLZJIISLDP-WCQYABFASA-N 316.361 1.124 30 40 DDEB C[C@H]1C[C@@H](C/N=C(/N)N2CCOCC2)CN1Cc1ccccc1 136874329 ZZHSODUXLAWJEP-RDJZCZTQSA-N 316.449 1.544 30 40 DDEB C/N=C(/NCCN(C)Cc1ccccc1)N1CCC(O)CC1 73906682 SSPGOSAIUQJCAI-UHFFFAOYSA-N 304.438 1.151 30 40 DDEB Cc1nc([C@@H]2CCCN2CC(=O)N(CCC#N)CCC#N)no1 78724133 FNFSSHBEOHCBIT-ZDUSSCGKSA-N 316.365 1.171 30 40 DDEB C=CCn1c2cc(C)oc2c2cnn(CCC(N)=O)c(=O)c21 19125954 REWFETKSFLJEDN-UHFFFAOYSA-N 300.318 1.314 30 40 DDEB CC(=O)Nc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 3575015 XGLYOIYNQFNKNP-LFIBNONCSA-N 317.370 1.957 30 40 DDEB CN1CCO[C@H]2CN(C(=O)Cc3ccc(C#N)cc3)CC[C@H]2C1 1565546451 BNOZGQCXTQNGGY-IRXDYDNUSA-N 313.401 1.280 30 40 DDEB N#Cc1ccc(OCCOc2ccc(S(N)(=O)=O)cc2)cc1 31676254 ILVAXYQBHLFGJO-UHFFFAOYSA-N 318.354 1.663 30 40 DDEB CS(=O)(=O)N[C@H]1CCCN(C(=O)Nc2ccc(C#N)cc2)C1 32916637 RPTZCNRBXPRDFT-ZDUSSCGKSA-N 322.390 1.104 30 40 DDEB N#Cc1ccc(C(=O)NCc2ccccc2N2CCOCC2)nc1 95393242 RHBIVRAJRLGMTB-UHFFFAOYSA-N 322.368 1.720 30 40 DDEB Cc1nnc(N2CCN(C[C@H]3CCCO3)CC2)c(C#N)c1C 29374538 UYWRTYZLUFSAKT-CQSZACIVSA-N 301.394 1.266 30 40 DDEB Cc1cc(-c2nnc(S)n2/N=C/c2ccc(O)cc2O)[nH]n1 5462129 CROACWHYWNKKAP-MKMNVTDBSA-N 316.346 1.559 30 40 DDEB CC(C)NC(=O)[C@@H](C)N1CCN(c2ccc(F)cc2C#N)CC1 95403200 FRWFGODORSEOPV-CYBMUJFWSA-N 318.396 1.732 30 40 DDEB N#Cc1c(O)nc(SCC(N)=O)nc1-c1ccc(Cl)cc1 15859799 MFZMJLITGMCMSX-UHFFFAOYSA-N 320.761 1.952 30 40 DDEB C#CCOc1ccc(F)cc1NC(=O)NCc1nncn1C 96435298 ZQXXEGRAANVGPC-UHFFFAOYSA-N 303.297 1.288 30 40 DDEB N#C[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1ccc(Cl)c(Cl)c1 68456912 JANQXPUKIZJTRA-QWRGUYRKSA-N 312.156 1.953 30 40 DDEB CO[C@H](C)/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2 84001753 DFJAIEKHAKUCRH-SECBINFHSA-N 315.347 1.528 30 40 DDEB Cn1nc2c(cc1=O)CN(CCOc1cccc(C#N)c1)CC2 76064830 JZLKQOUOEVFERX-UHFFFAOYSA-N 310.357 1.089 30 40 DDEB NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1cccc(O)c1 40266817 XRDQCISYJJJKAM-HNNXBMFYSA-N 324.340 1.710 30 40 DDEB Cc1noc(C)c1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225801386 CIIZYBHTWHUNIS-NSHDSACASA-N 313.317 1.247 30 40 DDEB N/C(=N\Cc1ccc2c(c1)OCO2)Nc1ncccc1[N+](=O)[O-] 225241588 LDSCLXYQFYUSTN-UHFFFAOYSA-N 315.289 1.645 30 40 DDEB N#Cc1ccc(OCC(=O)NCCCN2CCCC2=O)cc1F 252500813 TVTCAYQQRFHAOK-UHFFFAOYSA-N 319.336 1.205 30 40 DDEB N#Cc1cccc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)n1 301285280 QJDHWTZNWLGLCN-CYBMUJFWSA-N 300.362 1.028 30 40 DDEB COc1cccc(-c2nc3n(c(=O)c2C#N)CCS3)c1OC 14608394 UVVZAODNHGHVOC-UHFFFAOYSA-N 315.354 1.905 30 40 DDEB C=CCNC(=O)Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O 19937564 KZFYAUGTGMPDNF-UHFFFAOYSA-N 303.749 1.935 30 40 DDEB COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)O)c1 34956 CDSRCLKNDCXPDM-CYBMUJFWSA-N 305.286 1.064 30 40 DDEB C#CCN1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1 575414222 YULDERLNQOFQTE-UHFFFAOYSA-N 305.403 1.285 30 40 DDEB CC(=O)O/N=C(\C)C[C@@]1(OC(C)=O)C(=O)N(C)c2ccccc21 16850558 OMJJUQQEXFGERZ-KFXAOSDLSA-N 318.329 1.751 30 40 DDEB COc1ccnc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)n1 47693640 GLRJBWDUBDHZHH-UHFFFAOYSA-N 323.356 1.319 30 40 DDEB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[N+]23CCN(CC2)CC3)c1C 12546241 ZVWOZLYROYRCKN-CYBMUJFWSA-O 320.413 1.135 30 40 DDEB CCCC(=O)NC/C(O)=N/S(=O)(=O)Cc1ccc(F)cc1 95351498 YZXDSNFKTVCEOZ-UHFFFAOYSA-N 316.354 1.528 30 40 DDEB CC[C@H](C)NC(=O)CCN/C(=N\C)NCCCOCC(C)C 95397717 AXPJTTAQAOXFDH-AWEZNQCLSA-N 314.474 1.519 30 40 DDEB C#CCOC(=O)c1ccccc1C(=O)n1nnc2ccccc21 2274657 CSUAPNQISCNOJK-UHFFFAOYSA-N 305.293 1.910 30 40 DDEB CCCCCCC[C@H]1OC(=O)CC[C@@H](O)/C=C/[C@@H](O)[C@@H]1O 67902510 NGMQJZCKXKTQID-SOBZTXFPSA-N 300.395 1.691 30 40 DDEB biogenic,in-vitro Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nccs1 7286561 WAPUHAMARZSMJI-UHFFFAOYSA-N 302.359 1.891 30 40 DDEB N#CCCN(CC1CCC1)C(=O)CNC(=O)NCc1ccco1 84432751 VFJOBALQCFQTCL-UHFFFAOYSA-N 318.377 1.621 30 40 DDEB COC[C@H](C)N1CCN(C(=O)Nc2cccc(C#N)c2)CC1 69843459 CVWBQYXWAOHWJE-ZDUSSCGKSA-N 302.378 1.743 30 40 DDEB COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1CC(=O)O 36619618 PHAALMDWLFEWJP-ZDUSSCGKSA-N 305.286 1.064 30 40 DDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C=O 225639622 TVPRHHTXUTZCQW-HZSPNIEDSA-N 307.327 1.025 30 40 DDEB Cn1cc(CN2CCC(/N=C(/O)c3ccsc3)CC2)nn1 328888788 QIPTXNBUSRSMBA-UHFFFAOYSA-N 305.407 1.846 30 40 DDEB COCCn1nc(OCc2ccccc2OC)c(C#N)c1N 225838278 SYYLOCPZXSJMRH-UHFFFAOYSA-N 302.334 1.571 30 40 DDEB COCCn1nc(OCc2ccc(OC)cc2)c(C#N)c1N 225838322 OLSSAXPVYCUSAW-UHFFFAOYSA-N 302.334 1.571 30 40 DDEB N#C[C@H]1CN(C(=O)C2=CCCCO2)CCN1Cc1ccccc1 73681408 YTDMAKRWKAHJKG-INIZCTEOSA-N 311.385 1.917 30 40 DDEB C[C@H]1CN(S(=O)(=O)N(C)Cc2cccc(C#N)c2)C[C@@H](C)O1 40504602 DEKNJSGHHFCCIS-BETUJISGSA-N 323.418 1.344 30 40 DDEB C=CCNC(=O)CN1CCN([C@H](C)c2nc(C(C)C)no2)CC1 23053632 XZJBWMGUXIXGCR-CYBMUJFWSA-N 321.425 1.174 30 40 DDEB CN(C(=O)Nc1cccc(C#N)c1)C1(CCO)CCOCC1 95996714 DQBHMIKPFIFSLT-UHFFFAOYSA-N 303.362 1.954 30 40 DDEB C[C@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C(=O)N[C@@]1(N)[C@@H]2C 102716865 OQDDBYZZDVFWSE-JTSBYRMPSA-N 319.368 1.384 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C2OCCO2)cc1 60348854 BMHJQHAXMYVLHU-AWEZNQCLSA-N 322.386 1.474 30 40 DDEB C=CCNC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3 13693407 SOQUJHVFEWGKRF-UHFFFAOYSA-N 300.314 1.666 30 40 DDEB C=CCN1CC2=C(C1=O)[C@@H](c1ccc(F)cc1)NC(=O)N2C 4345049 LSSWVNQJOMOPJX-CQSZACIVSA-N 301.321 1.804 30 40 DDEB N#Cc1ccc(N2CCc3ncnc(N4CCOCC4)c3C2)nc1 65513259 VHGQZFDGBZUNIN-UHFFFAOYSA-N 322.372 1.143 30 40 DDEB Cc1ccccc1[C@H]1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1 65623140 SSGMXIFSARDXFP-ZDUSSCGKSA-N 324.384 1.258 30 40 DDEB CCc1c(C(=O)NCC#N)nnn1-c1ccc(OC(C)C)cc1 96420722 NGHFJZIJZHARHI-UHFFFAOYSA-N 313.361 1.870 30 40 DDEB C=CCN1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1 71903180 MRRGZHCBRJMAJH-UHFFFAOYSA-N 300.346 1.461 30 40 DDEB C=CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Cl 408809404 NZPMSVZGYCCHCX-UHFFFAOYSA-N 306.705 1.654 30 40 DDEB C=CCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])ccc2OC)C1=O 409135787 SGIUGOYWTZCXMW-DHZHZOJOSA-N 303.274 1.682 30 40 DDEB CCOP(=O)(OCC)/C(=N/OC(=O)OCC(C)C)C(N)=O 83304729 FPBKXXYQOSFBRO-JLHYYAGUSA-N 324.270 1.861 30 40 DDEB N#C[C@@H](NC(=O)COC[C@@H]1CCCO1)c1ccc(F)cc1F 79095282 HONWNFFKGJFFCB-SMDDNHRTSA-N 310.300 1.841 30 40 DDEB O=C(O)C[C@H]1SC(/N=C/c2ccc(Cl)cc2)=NNC1=O 31933 RDVQFSSCCOYZOC-ISKYKNHCSA-N 311.750 1.736 30 40 DDEB COc1ccnc(N2C[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)n1 1888843411 KMPBWEYSRHEJOD-ZIAGYGMSSA-N 322.372 1.324 30 40 DDEB C=CCN1CCO[C@@H]2CCN(C(=O)c3ccc(C)nc3)CC[C@H]21 2055746401 XRXAONPSEXVCHW-IAGOWNOFSA-N 315.417 1.881 30 40 DDEB N#Cc1cn(C2CC2)c(=O)n(C[C@@H]2CC2(Cl)Cl)c1=O 31457518 HOBZEPRPQMEOQT-QMMMGPOBSA-N 300.145 1.410 30 40 DDEB O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1 559014 RMVKNLUZUCFKJF-LZYBPNLTSA-N 311.253 1.931 30 40 DDEB N#Cc1ccc(S(=O)(=O)Nc2ccsc2C(N)=O)cc1 79106518 KFCZWFUPRQMUAZ-UHFFFAOYSA-N 307.356 1.519 30 40 DDEB N#CCC(=O)NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3 3045278 OKGAXVVDFFKNGZ-UHFFFAOYSA-N 305.293 1.479 30 40 DDEB C=C[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C/C 3903461 UGACBIVOQOSMBQ-IWGCBNPKSA-N 306.391 1.666 30 40 DDEB C#CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1O 58278065 TVQVGKRQYYHYRA-INIZCTEOSA-N 322.364 1.899 30 40 DDEB COCc1cc(C)nc(Sc2nnc(C)c(=O)[nH]2)c1C#N 107878657 SRZANBRXIZENDE-UHFFFAOYSA-N 303.347 1.346 30 40 DDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1 5272558 KSTPRUZYANBWIB-PMNAPUGNSA-N 324.427 1.616 30 40 DDEB C#CCN1CCN(C(=O)NCCCN2CCC[C@H](C)C2)CC1 89889783 LSQRPDWYFSPKSV-INIZCTEOSA-N 306.454 1.069 30 40 DDEB N#CCc1ccc(OCCn2cc(Cl)c(=O)[nH]c2=O)cc1 84397748 DTJGGXBMHCKWPY-UHFFFAOYSA-N 305.721 1.335 30 40 DDEB CCCn1nnnc1/N=C(\O)COc1ccccc1[N+](=O)[O-] 569557 IAOCMDNTEUTRNX-UHFFFAOYSA-N 306.282 1.658 30 40 DDEB Cc1ccc2ncn(CC(=O)N[C@](C)(C#N)C3CC3)c(=O)c2c1 40543327 RWNKYUUFHQQHKG-QGZVFWFLSA-N 310.357 1.513 30 40 DDEB C#CCNC(=O)c1ccccc1NCC(=O)N1CCC[C@H](C)C1 40554260 JOGKYDTZHPCIBP-AWEZNQCLSA-N 313.401 1.720 30 40 DDEB Cc1nnc(CN2CCCN(c3ccc(C#N)cc3)CC2)n1C 52800776 RHXCGLFJZWZXFR-UHFFFAOYSA-N 310.405 1.708 30 40 DDEB CCn1c(S)nc2cc(C(=O)N[C@@H](C)CC#N)ccc2c1=O 103469575 FSHHGBPZKGUCPB-VIFPVBQESA-N 316.386 1.737 30 40 DDEB O=C(CCc1ccccc1Br)/N=C1/N=C(O)CN1 56214317 DMQBLZDIOUWPEW-UHFFFAOYSA-N 310.151 1.824 30 40 DDEB CC(C)(C)C(=O)/N=C(/N)Nc1nc(=O)c2ccccc2s1 13841694 HSUHLSUNAQEERR-UHFFFAOYSA-N 304.375 1.956 30 40 DDEB C#CCOc1ccc(C(=O)NC[C@](C)(O)c2cnn(C)c2)cc1 96437409 RMTWXITXSGJLRB-KRWDZBQOSA-N 313.357 1.070 30 40 DDEB C#CCNC(=O)COC(=O)/C=C/c1ccc(OCC)c(OC)c1 7288974 BJXXDPQILAPBPT-VQHVLOKHSA-N 317.341 1.400 30 40 DDEB C[C@H]1CN(Cc2cccc(C#N)c2)CCN1Cc1nccn1C 69571078 PIRYCGCJUVOEPU-HNNXBMFYSA-N 309.417 1.998 30 40 DDEB N#Cc1ccc(NC(=O)C(=O)NCc2ccccc2CO)cc1 69812714 SHXAAEMDURHIDW-UHFFFAOYSA-N 309.325 1.305 30 40 DDEB N#Cc1c(NC(=O)CCc2cncc(F)c2)nc2n1CCS2 97102173 ZFZQMGVHTXOPMF-UHFFFAOYSA-N 317.349 1.966 30 40 DDEB N/C(=N/O[C@H]1CCN(C2CCOCC2)C1=O)c1ccc(F)cc1 75092281 MNCXXXKVRSVIGT-AWEZNQCLSA-N 321.352 1.243 30 40 DDEB N#Cc1c(F)cccc1NCCNC(=O)NC[C@H]1CCCO1 42864182 KWXIQQVSTGRGSG-LLVKDONJSA-N 306.341 1.587 30 40 DDEB C=CCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)C(=O)NC1=S 408902917 SCRSRCMEKLIZDL-RMKNXTFCSA-N 322.773 1.858 30 40 DDEB Cn1cc(C#Cc2cnn(C)c2NC(=O)OC(C)(C)C)cn1 96525722 GRQVIGFEUBJSSG-UHFFFAOYSA-N 301.350 1.900 30 40 DDEB Cc1c(/C=N/n2cnnc2)c(O)n2c(nc3ccccc32)c1C#N 71268 HZSPMIFYOWQXNN-IFRROFPPSA-N 317.312 1.847 30 40 DDEB N#Cc1cccc([C@H]2NC(=O)c3ccccc3N2CC(N)=O)c1 12734465 ASXIUBCHBWOWDQ-INIZCTEOSA-N 306.325 1.292 30 40 DDEB N#Cc1ccc(OC[C@@H](O)Cn2cnc3ccccc3c2=O)cc1 11148580 YXTWLROLGRHSJG-AWEZNQCLSA-N 321.336 1.708 30 40 DDEB N#Cc1cccnc1N1CCC[C@@H](C(=O)N2CCSCC2)C1 1889096249 NMSQHICHBJLWAL-CQSZACIVSA-N 316.430 1.745 30 40 DDEB C=CCc1ccccc1OC[C@@H](O)CN1C(=O)NC(C)(C)C1=O 199219 TYDOGTWUTRFOEM-ZDUSSCGKSA-N 318.373 1.485 30 40 DDEB N#Cc1c[nH]c(C(=O)N[C@H]2C[C@H]2c2ccc3c(c2)OCCO3)c1 95406960 DVJCJIQISXDONZ-STQMWFEESA-N 309.325 1.943 30 40 DDEB COC(=O)C(OC)(OC)[C@H](c1ccccc1)[C@@H](C#N)C(=O)O 4568214 HXXWQAUMSYFMIN-VXGBXAGGSA-N 307.302 1.157 30 40 DDEB COC(=O)c1ccccc1NC(=O)C/C(C)=N/NC(N)=S 4904376 QBOAHXSSHXIYLM-LZYBPNLTSA-N 308.363 1.011 30 40 DDEB C=CCO[C@H](C)C(=O)NC1CCN(C(=O)c2ccncc2)CC1 69517370 JDASRFJQFMYJST-CYBMUJFWSA-N 317.389 1.394 30 40 DDEB C=CCOc1ccc(CN2C[C@@H](C)O[C@@H](C(N)=O)C2)cc1Cl 92005571 VEPUVPFLEZLZPP-IAQYHMDHSA-N 324.808 1.979 30 40 DDEB CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)C1(C#N)CCCC1)CC2 89986271 IMHYZIWCNPHQSW-ZIAGYGMSSA-N 306.406 1.849 30 40 DDEB CC1=CC(=O)[C@@]2(C)C1=CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]21 49600293 CHTGFNQFMFSMRT-PRHJBHSPSA-N 316.353 1.206 30 40 DDEB biogenic,in-vitro CS(=O)(=O)c1ccc(C(=O)/C=C/c2csnn2)cc1F 96424790 LHVABERYEQTGIO-ONEGZZNKSA-N 312.347 1.977 30 40 DDEB CC(=O)N1CCCN(CCCOc2ccc(C#N)cc2)CC1 51154251 YGOVRRJISRZRFQ-UHFFFAOYSA-N 301.390 1.881 30 40 DDEB C/N=C(/NCc1noc(C)n1)N(C)CCOc1ccc(F)cc1 88924815 RWODMCHFVKYBDZ-UHFFFAOYSA-N 321.356 1.603 30 40 DDEB CN(C(=O)COC(=O)c1cccn1C)C1(C#N)CCCCC1 4414986 VLUUPRZBQWLZGG-UHFFFAOYSA-N 303.362 1.867 30 40 DDEB C=CCN1CCO[C@H]2CN(C(=O)CC3(OC)CCC3)CC[C@@H]2C1 1565553170 MROKMSKODAHARA-CVEARBPZSA-N 322.449 1.681 30 40 DDEB C=C1C[C@@H](c2ccc(S(=O)(=O)N3CCOCC3)cc2)OC1=O 1720684 RULZXVVLZVTYLP-AWEZNQCLSA-N 323.370 1.252 30 40 DDEB CSCC[C@@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 3167825 JPOFLGVHQGUZFX-GDBMZVCRSA-N 307.415 1.585 30 40 DDEB Cc1ccc(C(N)=O)cc1NCC(=O)N[C@](C)(C#N)C(C)C 58251230 VPFNUSUOAGJYRY-MRXNPFEDSA-N 302.378 1.560 30 40 DDEB CN(CCN1C(=O)NC(C)(C)C1=O)Cc1ccc(C#N)cc1 46530489 VFKYVGZQLMTMMW-UHFFFAOYSA-N 300.362 1.320 30 40 DDEB C#CCN1CCC(C(=O)Nc2cccnc2-n2cccn2)CC1 65625824 YHWLMUHVWMARFX-UHFFFAOYSA-N 309.373 1.551 30 40 DDEB CC(C)C[C@H](C#N)NC(=O)CN(C)S(=O)(=O)c1ccccc1 69815717 QTEHUBXATGJGHO-CYBMUJFWSA-N 323.418 1.362 30 40 DDEB C=CCOC[C@H]1C[C@H]2OCCN(C(=O)Cc3ccccn3)[C@@H]2C1 96250457 LDQWSOGVVFMVRA-DJIMGWMZSA-N 316.401 1.833 30 40 DDEB Cn1nc(C2CCN(c3ncccc3C#N)CC2)n(C2CC2)c1=O 1888853359 LCJOGPCFBVXPRT-UHFFFAOYSA-N 324.388 1.567 30 40 DDEB CN(C)[C@H]1COC2(CCN(C(=O)C3(C#N)CCCC3)CC2)C1 1614929168 LSWHRXLPGYSKMS-CQSZACIVSA-N 305.422 1.782 30 40 DDEB CC(C)C(=O)N1CCC2(C1)CN(C(=O)C1(C#N)CCCC1)C2 1565549066 OTRPAUDKIAYRSE-UHFFFAOYSA-N 303.406 1.787 30 40 DDEB C=CCn1c(C)cn2c3c(=O)n(CC(=C)C)c(=O)n(C)c3nc12 4386399 ZDJZZEBUPQDOTE-UHFFFAOYSA-N 313.361 1.220 30 40 DDEB Cc1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cn1 30939406 FPVQMYNLOVMPPZ-UHFFFAOYSA-N 307.357 1.619 30 40 DDEB CC1(C)Oc2ccc3ccc(=O)oc3c2C/C1=N\NC(N)=S 225287 JLNVHQKBLYOULF-GZTJUZNOSA-N 317.370 1.696 30 40 DDEB N#CC1(NC(=O)CN2CCC[C@@H]2C(=O)NC2CC2)CCCCC1 32809734 LBGHQMSNSRQPRS-CQSZACIVSA-N 318.421 1.072 30 40 DDEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1CCC1 36187467 QBVWHTFWFHBDBV-UHFFFAOYSA-N 321.402 1.896 30 40 DDEB N#C[C@@H](NC(=O)c1csc(-c2ccc(F)cc2)n1)C(N)=O 96012148 CYDAFXISZREGHH-SECBINFHSA-N 304.306 1.056 30 40 DDEB C[C@H](C#N)CNC(=O)[C@H](c1cccc(F)c1)N1CCOCC1 96426478 HPYKZKCMRTVLMW-DOMZBBRYSA-N 305.353 1.475 30 40 DDEB CN(C(=O)CNC(=O)OCc1ccccc1)C1(C#N)CCC1 67233619 KWXXCUAXELHIHU-UHFFFAOYSA-N 301.346 1.817 30 40 DDEB COc1cccc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1 7441547 LRDOXVZCDJTUQN-UHFFFAOYSA-N 312.329 1.379 30 40 DDEB CCc1cc(N2CCNC(=O)C2)n2c(nc3ccccc32)c1C#N 8337180 KMMALZNDEJXJNA-UHFFFAOYSA-N 319.368 1.858 30 40 DDEB CS(=O)(=O)N[C@@H]1CCCN(c2c(Cl)cccc2C#N)C1 97103053 XYLSXCRDLYCZEM-LLVKDONJSA-N 313.810 1.730 30 40 DDEB C=CCOC[C@@H]1c2c(ncn2C)CCN1Cc1nccn1C 96260286 FZTSSHIQBXCHAK-CQSZACIVSA-N 301.394 1.456 30 40 DDEB Cc1c(NC[C@@H](C)N2CCN(C)CC2)cc(C#N)cc1[N+](=O)[O-] 71899585 ZEOGORTWMSJDLC-GFCCVEGCSA-N 317.393 1.823 30 40 DDEB Cn1cc(CCCN2CCN(c3cc(C#N)ccn3)CC2)cn1 54317017 RLTZNPSOFARANE-UHFFFAOYSA-N 310.405 1.442 30 40 DDEB N#Cc1ccc(S(=O)(=O)N2CCC(n3cncn3)CC2)cc1 60296895 KTSTZMHRUQQLGL-UHFFFAOYSA-N 317.374 1.176 30 40 DDEB O=S1(=O)C[C@@H](/N=C/c2ccoc2)[C@H](/N=C/c2ccoc2)C1 5906481 KLMRWHOPGISJKP-YAZWKYMSSA-N 306.343 1.576 30 40 DDEB CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)/C(=N\O)[C@H]2O1 104111060 QUQPNOIDCLSRCH-YBFPKYAFSA-N 307.302 1.550 30 40 DDEB N#Cc1ccc(NC[C@@H]2CCN(Cc3nnnn3C3CC3)C2)nc1 65474839 JPHGFKPYLMDKKG-ZDUSSCGKSA-N 324.392 1.209 30 40 DDEB CN(C)c1ccc(C#N)c(NS(=O)(=O)c2cccnc2)c1 95463440 NGSLWBWRRYZPET-UHFFFAOYSA-N 302.359 1.820 30 40 DDEB N#Cc1cccc(NCC(=O)NC(=O)NCc2ccccc2)c1 15123975 NDRJHECFGJMFAW-UHFFFAOYSA-N 308.341 1.996 30 40 DDEB N#CCNC(=O)c1ncc(Br)cc1Br 97135159 PTLNJWVZUIRBOV-UHFFFAOYSA-N 318.956 1.860 30 40 DDEB Cc1n[nH]c([C@@H]2CN(c3ccc([N+](=O)[O-])c(C#N)c3)CCO2)n1 97145033 UDQXVPCCKSZMQF-ZDUSSCGKSA-N 314.305 1.471 30 40 DDEB CCCCOc1ccc(N2C(=O)C[C@H](NCC#N)C2=O)cc1 22027961 SWKPSDRALAPOQK-AWEZNQCLSA-N 301.346 1.611 30 40 DDEB O=C1CSCN1C/C(O)=N/c1nc(-c2ccc(F)cc2)n[nH]1 28680126 CBZXQIQKVBJEPZ-UHFFFAOYSA-N 321.337 1.732 30 40 DDEB Cn1c(=O)n(CC(=O)Nc2cccc(C#N)c2)c2ccccc21 14107026 GSVYMKFWLCZHIL-UHFFFAOYSA-N 306.325 1.850 30 40 DDEB O=C(O)C[C@H]1C(=O)N2CCSC2=C1C(=O)c1ccccn1 62716490 QYEOCKLHJPDIHJ-MRVPVSSYSA-N 304.327 1.156 30 40 DDEB C=CCNC(=O)CN1CCC[C@H](C(=O)Nc2ccc(C)cn2)C1 80926739 VZXZMSNYNBDCTI-AWEZNQCLSA-N 316.405 1.343 30 40 DDEB C=CCN1CC2(CCN(Cc3c(C)noc3C)CC2)OCC1=O 96201368 KBLNBPIQUBIHLA-UHFFFAOYSA-N 319.405 1.671 30 40 DDEB CCOc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1OC 97940136 QLTRITPUYNXRLJ-WEVVVXLNSA-N 319.313 1.714 30 40 DDEB COC(=O)c1cc(C#N)c(=O)n(CCOc2cccc(C)c2)c1 25963227 BROKDIGRFNLGBY-UHFFFAOYSA-N 312.325 1.894 30 40 DDEB COCCN/C(=N/[C@@H](C)[C@H]1CCCO1)NCCc1ccccn1 75583083 ZXJFWRABOKRIJI-GOEBONIOSA-N 320.437 1.373 30 40 DDEB Cc1ccc(S(=O)(=O)O[C@H]2CS(=O)(=O)C[C@H]2C)cc1 5003849 AGIBWTHPPUVYSZ-PWSUYJOCSA-N 304.389 1.133 30 40 DDEB CO/C(N)=N/S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F 13808108 JLMRMOCQJQBFFM-UHFFFAOYSA-N 304.196 1.032 30 40 DDEB COc1ccc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc1O 147747 YBTMKSHPUXZTGN-AWEZNQCLSA-N 300.318 1.870 30 40 DDEB CCOc1cc(/C=N/Nc2nc(=O)cc(C)[nH]2)ccc1OC 7891670 NPNZHZMTBRZYGJ-CXUHLZMHSA-N 302.334 1.932 30 40 DDEB Cc1ccsc1/C=N/NC(=S)N[C@H]1CCS(=O)(=O)C1 27026923 OMCCYYHSPQOXQS-DAVUEJTQSA-N 317.461 1.042 30 40 DDEB C=CCNC(=O)CCCNS(=O)(=O)c1ccc(C(C)=O)cc1 9647006 ZIPYRLXYNAYMGO-UHFFFAOYSA-N 324.402 1.250 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1C[C@@H](C)OC[C@H]1C 45449808 ZZSDSLMMWPTEHE-CHWSQXEVSA-N 318.421 1.982 30 40 DDEB N#Cc1ccc(OCC(=O)N[C@@H]2CCCCNC2=O)c(Cl)c1 48314253 SYRKHEFPOQFYHS-GFCCVEGCSA-N 321.764 1.375 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)Cn1ncc(Cl)c(Cl)c1=O 3535451 NWQHGZCZSBHKCO-GFCCVEGCSA-N 317.176 1.605 30 40 DDEB C#CCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3 14139549 HUTRVLHQKVXXHE-UHFFFAOYSA-N 301.371 1.155 30 40 DDEB C=CCOc1cccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 65615602 FWICLTRGCRYAON-GFCCVEGCSA-N 310.375 1.560 30 40 DDEB COc1cccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)c1 6510373 RVVQBBLJNPSWCJ-MHWRWJLKSA-N 305.359 1.789 30 40 DDEB N#Cc1ccc(Cl)cc1NC(=O)C[N+]12CCN(CC1)CC2 7613176 MTWIHQCZWGEMHZ-UHFFFAOYSA-O 305.789 1.296 30 40 DDEB CN1CCC(CCNC(=O)CN(C)c2ccc(C#N)cn2)CC1 69455878 LVUWDFVQEHSFLQ-UHFFFAOYSA-N 315.421 1.238 30 40 DDEB C=CCNC(=O)CN1CCN([C@H](C)c2cccc(OC)c2)CC1 69702220 OPIGJMCFMUDECK-OAHLLOKOSA-N 317.433 1.676 30 40 DDEB O=C(/N=C1/NCCS1)[C@H]1CSCN1C(=O)C1CCCC1 69926936 NRZPFUGRSHGGFI-SNVBAGLBSA-N 313.448 1.297 30 40 DDEB N#CC1(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)CC1 89841042 ANHRRFWQGSBJCL-UHFFFAOYSA-N 302.359 1.266 30 40 DDEB C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2O)C(=O)NC1=S 408961274 MCMQZDOPAGRBNG-JXMROGBWSA-N 322.773 1.858 30 40 DDEB COCC[C@@H]1CCOC12CN(C(=O)c1cccc(C#N)c1)C2 306129193 HWZMRQUMHIJWCK-OAHLLOKOSA-N 300.358 1.826 30 40 DDEB CCC(CC)CS(=O)(=O)/N=C(\O)CCN1C(=O)CCC1=O 79037097 JIIJVDIMLAEQBZ-UHFFFAOYSA-N 318.395 1.248 30 40 DDEB C=CCN1CC[C@@H](N(C)S(=O)(=O)c2ccc(OC)cc2)C1=O 281532913 MUISMDYQYTYJJE-CQSZACIVSA-N 324.402 1.103 30 40 DDEB CN(C)Cc1ccc(C(N)=O)cc1NC(=O)c1cccc(C#N)c1 76019150 AUOBPHNQIQAJCH-UHFFFAOYSA-N 322.368 1.971 30 40 DDEB CCNC(=S)N/N=C/c1ccc(O)c(Br)c1 169884883 SZGQORJNQDAWSZ-AWNIVKPZSA-N 302.197 1.973 30 40 DDEB CCOc1ccc(N2C[C@@H](C(=O)O[C@H](C)C#N)CC2=O)cc1 21249134 PHLUTWJSTUEOCN-NEPJUHHUSA-N 302.330 1.893 30 40 DDEB CCN(Cc1ccc(C#N)cc1F)C(=O)[C@H]1CCS(=O)(=O)C1 40535146 YJSZXLBPBPZMON-ZDUSSCGKSA-N 324.377 1.481 30 40 DDEB N#Cc1ccc(NC(=O)NCC2CCN(CCO)CC2)cc1 78806256 NFGSNEGCSAZRPA-UHFFFAOYSA-N 302.378 1.384 30 40 DDEB CCNC(=O)N1CCN(c2cc([N+](=O)[O-])ccc2C#N)CC1 97020149 SWAFMDPBXYGNDZ-UHFFFAOYSA-N 303.322 1.318 30 40 DDEB CC/N=C(/NC[C@@H]1CN(C)CCN1C)N1C[C@@H]2CC=CC[C@H]2C1 108355473 YKPDKOQUGLYCHA-YESZJQIVSA-N 319.497 1.096 30 40 DDEB C#CCNC(=O)N1CCN(CCc2ccc(OC)cc2)CC1 58326151 KWEFFLHDUSPSDC-UHFFFAOYSA-N 301.390 1.198 30 40 DDEB Cc1nnc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c1C 24053502 FBNQEFCZOLTWCR-UHFFFAOYSA-N 321.384 1.928 30 40 DDEB C=CCNC(=O)NC(=O)COC(=O)c1oc2ccccc2c1C 3518279 KAHSOWDGHQGLEQ-UHFFFAOYSA-N 316.313 1.910 30 40 DDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1/N=C/c1ccco1 13684926 WVLGZNGQVRFJLX-QGMBQPNBSA-N 307.313 1.702 30 40 DDEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2ccccn2)C1=O 69161089 OJNJFNAITOOBRX-QGZVFWFLSA-N 306.325 1.920 30 40 DDEB CN1CCO[C@@H](CNCc2cccc(OCCCC#N)c2)C1 69815171 IJPCWGCTESDPOL-KRWDZBQOSA-N 303.406 1.789 30 40 DDEB CCOC(=O)c1csc([C@@H](C#N)C(=O)Nc2cccnc2)n1 89984923 ZIFURIVUCYWTRT-JTQLQIEISA-N 316.342 1.961 30 40 DDEB C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 32649706 AZMVMNGZKZDLDO-ZDUSSCGKSA-N 308.403 1.390 30 40 DDEB CO[C@@H]1[C@@H]2C[C@@H]3[C@@H]1N(S(=O)(=O)CC1(C#N)CCCC1)C[C@@H]3C2 329069667 NABOKLNEPMRNQV-YYFQZIEXSA-N 324.446 1.755 30 40 DDEB C=CCOC[C@@H]1c2nnn(C)c2CCN1C(=O)c1cscn1 96068720 KTUQUIWCFSJMLE-GFCCVEGCSA-N 319.390 1.214 30 40 DDEB C=CCn1c(C)cc(C(=O)CN2C(=O)NC(C)(C)C2=O)c1C 4516740 KRUPXVZPRPOWTN-UHFFFAOYSA-N 303.362 1.804 30 40 DDEB Cc1cn2nc(N3CCN(c4nccc(C#N)n4)CC3)ccc2n1 1888890168 MAYAHTHCBZYXQF-UHFFFAOYSA-N 320.360 1.026 30 40 DDEB N#Cc1cccnc1N1CCC[C@H](C(=O)N2CCSCC2)C1 1889096248 NMSQHICHBJLWAL-AWEZNQCLSA-N 316.430 1.745 30 40 DDEB Cc1nn(CC(=O)Nc2cc(F)cc(F)c2)c(=O)c(C#N)c1C 29502346 VKCVXWIPWUDWTG-UHFFFAOYSA-N 318.283 1.649 30 40 DDEB CCOC(=O)NCC/C(O)=N/S(=O)(=O)c1ccccc1C 48426456 QPSUQYQUWWGZLT-UHFFFAOYSA-N 314.363 1.776 30 40 DDEB C=CCNC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C 14237169 VVWBIKGYMQCXAV-CQSZACIVSA-N 310.419 1.600 30 40 DDEB O/C(Cn1cnnn1)=N\c1ncn(Cc2ccc(Cl)cc2)n1 84404917 XIIFRTKGUMLWRB-UHFFFAOYSA-N 318.728 1.255 30 40 DDEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(N2CCOCC2)o1 409013260 TWMOWPLEIBVESK-MHWRWJLKSA-N 317.305 1.865 30 40 DDEB CCN/C(=N/C[C@H](C[C@H](C)O)c1ccccc1)N1CCOCC1 97227869 YQNHSNHXOQZQLM-RDJZCZTQSA-N 319.449 1.839 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C#N)C(=O)O 252517057 ZEBIXMOSITZGEQ-WZRBSPASSA-N 313.762 1.835 30 40 DDEB Cc1noc([C@H](C)N2CCN(C[C@@H](C#N)CCC#N)CC2)n1 69871989 GZDZACWPGZYSKW-GXTWGEPZSA-N 302.382 1.500 30 40 DDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)/C=C/c2ccco2)C1 225797949 AJBVSCBAWYEFSG-OOPCZODUSA-N 310.313 1.634 30 40 DDEB N#C[C@H](C(=O)Nc1ccccn1)C(=O)[C@@H]1COc2ccccc2O1 104055891 OZKWXEUSFLRWDM-FZMZJTMJSA-N 323.308 1.569 30 40 DDEB CC/N=C(/NCCCNC(=O)c1cccc(O)c1)N1CCCC1 72271880 FNMXHXUITJFRPO-UHFFFAOYSA-N 318.421 1.573 30 40 DDEB C[C@H]1CN/C(=C\C(=O)c2ccc(Br)cc2)C(=O)N1 103815323 YTHXNNJEVHNHEK-OITNDJBGSA-N 309.163 1.624 30 40 DDEB CS(=O)(=O)NC[C@@H]1CCCCN1Cc1cccc(C#N)c1 26173016 WXPJMRXESDGQFH-HNNXBMFYSA-N 307.419 1.462 30 40 DDEB C=CCn1c(SCC(=O)NCC)nnc1-c1ccncc1 8763036 SMYHHRCLOQCZDE-UHFFFAOYSA-N 303.391 1.754 30 40 DDEB N#C[C@H](OC(=O)CN1CCCc2sccc2C1=O)C1CC1 75092209 RDBDLRCSUBXIJP-LBPRGKRZSA-N 304.371 1.982 30 40 DDEB COC[C@@](C)(CC(=O)OC)NCCOc1cccc(C#N)c1 75105693 IKJNQPNGBNVMGT-MRXNPFEDSA-N 306.362 1.495 30 40 DDEB CN(C)/C(=N/C[C@@H]1CCCCS1(=O)=O)NCc1ccccc1 195559383 WWALODHKSVMTTL-HNNXBMFYSA-N 323.462 1.661 30 40 DDEB C=CCOC[C@@H]1CN(C(=O)c2ccc[nH]2)Cc2ccnn2C1 96189035 PXMHVYYCYMMPPP-CYBMUJFWSA-N 300.362 1.686 30 40 DDEB N#C[C@H]1CN(C(=O)c2c(F)cccc2Br)CCO1 96454319 CBVJLWTZCWPNAO-QMMMGPOBSA-N 313.126 1.953 30 40 DDEB N#Cc1cccnc1NCCNC(=O)CN1Cc2ccccc2C1 84582081 COMQPVOMMCSTSN-UHFFFAOYSA-N 321.384 1.497 30 40 DDEB C=CCNC(=O)NC(=O)COC(=O)c1ccc(COC)cc1 5254402 ZLYJMFJOOHPJGN-UHFFFAOYSA-N 306.318 1.002 30 40 DDEB O=C1CCCC2=C1[C@H](c1cccs1)c1c([nH]c(=O)[nH]c1=O)N2 5446914 SIHZZDXUEZZGOP-NSHDSACASA-N 315.354 1.689 30 40 DDEB CC[C@@H]1CN(C(C)=O)CC[C@H]1NCc1cc(C#N)n(C)c1C 89948823 ZPZXRLFUJWQHGP-RHSMWYFYSA-N 302.422 1.942 30 40 DDEB C=CCNC(=O)CN(CC)S(=O)(=O)c1ccc(F)cc1 39985537 MIXHLUTVOZGRCK-UHFFFAOYSA-N 300.355 1.139 30 40 DDEB C=CCN1/C(=N\C(=O)[C@H](C)CC)S[C@@H]2CS(=O)(=O)C[C@@H]21 32504417 WTYVRUOYXSDSLS-LTKBYKSBSA-N 316.448 1.316 30 40 DDEB C=CCNC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(Cl)cc1 225949893 NELQLUJBHJHYPX-GFCCVEGCSA-N 316.810 1.623 30 40 DDEB COCCN1CCC(CNC(=O)c2sccc2C#N)CC1 89414320 BUXSTOSMHUUKSF-UHFFFAOYSA-N 307.419 1.708 30 40 DDEB C[C@@H]1CN(C(=O)CC#N)[C@@]12CCCN(c1ncnc3[nH]ccc13)C2 117620322 YAGUGWDMCPHBFF-SJKOYZFVSA-N 324.388 1.689 30 40 DDEB COCc1cc(=O)n(Cc2ccccc2C#N)c(N2CCCC2)n1 65307457 MMFOTJVRIZGQRD-UHFFFAOYSA-N 324.384 1.910 30 40 DDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1)OC 813430 KBWURDQGFNFVNA-CQSZACIVSA-N 305.330 1.590 30 40 DDEB CC(C)NC(=O)CCN/C(=N/C1CC1)NCc1ccccc1 78751839 FQAXGUYEKKMUCZ-UHFFFAOYSA-N 302.422 1.799 30 40 DDEB CC(C)CN(CCC(=O)Nc1sccc1C#N)CC(N)=O 44898763 YNOKYUFJXTWZFG-UHFFFAOYSA-N 308.407 1.392 30 40 DDEB C=CCOc1c(Cl)cc(CNCCNCCO)cc1OC 22076683 LIUZWOPWJXDFQJ-UHFFFAOYSA-N 314.813 1.585 30 40 DDEB C=CCNC(=O)CSc1nnnn1-c1cc(C)ccc1C 5016322 DFSILQJHNPGZCO-UHFFFAOYSA-N 303.391 1.673 30 40 DDEB CC(=O)C1=C(C)N(N)C(=S)N[C@@H]1c1ccc2c(c1)OCO2 408731042 KDMXNDAQTYNDQX-CYBMUJFWSA-N 305.359 1.383 30 40 DDEB CC(C)(C)[C@@H](O)CN1CCN(C(=O)c2cccc(C#N)c2)CC1 69899652 MYSBPZNGBYIKTA-INIZCTEOSA-N 315.417 1.723 30 40 DDEB Cc1n[nH]c(/N=C(\O)COc2cncc(Br)c2)n1 97081718 HNGVLPWVFNRXSM-UHFFFAOYSA-N 312.127 1.938 30 40 DDEB CC[C@H]1CN(C(C)=O)CC[C@@H]1NCc1cc(C#N)n(C)c1C 89948822 ZPZXRLFUJWQHGP-YOEHRIQHSA-N 302.422 1.942 30 40 DDEB Cc1c(CN[C@H]2CCN(C(=O)C3CC3)C[C@H]2C)cc(C#N)n1C 76057885 QJAPLASJNZDTHI-PXAZEXFGSA-N 314.433 1.942 30 40 DDEB C=CC/N=C1\SCC(=O)N1S(=O)(=O)c1ccc(C)cc1 12467028 UGQLSVQUMXLDJI-YPKPFQOOSA-N 310.400 1.801 30 40 DDEB CCOC(=O)C/C(=N\Nc1ncccc1[N+](=O)[O-])C(=O)OCC 16682237 CCXDETPMMHFAHU-OQLLNIDSSA-N 324.293 1.274 30 40 DDEB COC(=O)C1=C(C(C)=O)[C@H](c2ccccc2F)N2NN=NC2=N1 1075876 KYMJCFIHMOBBJD-LBPRGKRZSA-N 317.280 1.440 30 40 DDEB N#Cc1c(N2CCN(c3ccncn3)CC2)nc2sccn12 2086889145 GIGLLWRNOYATFD-UHFFFAOYSA-N 311.374 1.384 30 40 DDEB C=CCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nnc1C1CC1 12684656 PEFMSAWLGZHYOP-JTQLQIEISA-N 323.422 1.653 30 40 DDEB C[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C(=O)N[C@@]1(O)[C@@H]2C 102718155 AZXRGFZUTBOBIM-LRKKAQBJSA-N 320.352 1.418 30 40 DDEB C[C@@H]1OCC[C@@H]1C(=O)Nc1ccc(-n2cc(C#N)c(N)n2)cc1 95983303 TVYLYIFTSXUTHQ-HZMBPMFUSA-N 311.345 1.690 30 40 DDEB CCn1cc(C(=O)N2CCN(c3ncccc3C#N)CC2)cn1 74690765 LRJJLOAFEWHIFI-UHFFFAOYSA-N 310.361 1.132 30 40 DDEB C=CCNC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988423 OHWRDFRDKBEAIO-CQSZACIVSA-N 324.402 1.214 30 40 DDEB O=C(C[n+]1cccc(/C=N\O)c1)Nc1ccccc1C(=O)O 33344600 BEXNRVDDJGADNC-PXNMLYILSA-O 300.294 1.119 30 40 DDEB C=CCN1C(=O)COC2(CCN(Cc3nccn3C)CC2)[C@H]1C 96070252 WYJOXCLZIWBUIL-CQSZACIVSA-N 318.421 1.188 30 40 DDEB CCS(=O)(=O)N1CCC(CNc2nccc(C)c2C#N)CC1 543484216 XJKBXYGZKGBQKH-UHFFFAOYSA-N 322.434 1.735 30 40 DDEB COCCOc1ncccc1C(=O)NCC#Cc1ccccc1 53057727 YFILOIDSCRCFLF-UHFFFAOYSA-N 310.353 1.888 30 40 DDEB CCOC(=O)[C@H]1CCCN(CC(=O)N[C@@](C)(C#N)C(C)C)C1 40460830 WSMOQTFMRPMQJU-BBRMVZONSA-N 309.410 1.316 30 40 DDEB CCOC(=O)N1CCN(CC(=O)Nc2sccc2C#N)CC1 34800920 WBNKFYUTBMSFAE-UHFFFAOYSA-N 322.390 1.332 30 40 DDEB C#CCNC(=O)c1ccc(NC2CCN(CC(F)F)CC2)nc1 95395955 VGJLZOQAJYSIHF-UHFFFAOYSA-N 322.359 1.586 30 40 DDEB C[C@H]1c2ccsc2CCN1c1c(C#N)c(=O)n(C)c(=O)n1C 12798604 JVCFNRVYPCRUBC-VIFPVBQESA-N 316.386 1.141 30 40 DDEB COc1ccc2c(Cn3cnc(C#N)c3C#N)cc(=O)oc2c1 97146091 RCBAIKBIAJQDFB-UHFFFAOYSA-N 306.281 1.790 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1ccc(F)cc1C 65624462 RBZNTLHXMIAPSQ-UHFFFAOYSA-N 300.355 1.685 30 40 DDEB NS(=O)(=O)c1ccc(NN=C2CCCCC2)c([N+](=O)[O-])c1 5890772 UKBSLZGITRGRGD-UHFFFAOYSA-N 312.351 1.974 30 40 DDEB CC(C)c1n[nH]c([C@H]2CN(C[C@H](C#N)CCC#N)CCO2)n1 84630887 QNJXXWXPIYAACV-QWHCGFSZSA-N 302.382 1.745 30 40 DDEB N#Cc1ccc(N2CCC(C(=O)Nc3ncccc3O)CC2)nc1 96936867 JOYDAJQZYXNVSB-UHFFFAOYSA-N 323.356 1.909 30 40 DDEB CCN(Cc1cnn(C)c1)C(=O)C#Cc1ccc2c(c1)OCO2 95416865 RQVFAFHDRRCTGQ-UHFFFAOYSA-N 311.341 1.549 30 40 DDEB CN(C(=O)Cn1ccc([N+](=O)[O-])n1)c1cc(Cl)ccc1C#N 89364959 VRJDYLFDSAUFLJ-UHFFFAOYSA-N 319.708 1.979 30 40 DDEB Cc1noc(C)c1S(=O)(=O)/N=C(\O)CC[C@H]1CCCO1 48491579 QUAKUMKXPSKADV-SNVBAGLBSA-N 302.352 1.896 30 40 DDEB C=Cc1ccc(S(=O)(=O)O[C@H]2CCS(=O)(=O)C2)cc1 5290820 DAOVLFFUOGMZJV-NSHDSACASA-N 302.373 1.222 30 40 DDEB COc1ccc([C@@H](C#N)NNc2nc(C)cc(=O)[nH]2)cc1OC 17219213 XHWDDXCYHBUILD-LLVKDONJSA-N 315.333 1.277 30 40 DDEB N#Cc1ccc(N2C[C@H]3CN(c4ncncc4F)C[C@@H]3C2)nc1 1888853982 LUQJVNVVEOOVNA-STQMWFEESA-N 310.336 1.455 30 40 DDEB Cc1ccc(C#N)c(N2CCC(NS(=O)(=O)C3CC3)CC2)n1 1889099080 LRDQZCYDGILALT-UHFFFAOYSA-N 320.418 1.312 30 40 DDEB N#C[C@]12C(N)=N[C@]3(OCCS3)[C@]1(C#N)[C@H]2Cc1ccccc1 103028020 YIISYQKFFXJCTR-HNKHHVNMSA-N 310.382 1.667 30 40 DDEB C[C@@H](NC(=O)NCCCc1n[nH]c(N)c1C#N)c1ccccn1 48278231 OGHKGQNBXYVCJV-SNVBAGLBSA-N 313.365 1.252 30 40 DDEB C=CCNC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1C 27636017 ZMNYPSIDTSABGO-UHFFFAOYSA-N 310.419 1.988 30 40 DDEB C#CCN(Cc1ccc(C)cc1)C(=O)N[C@@H](C)C(=O)N(C)C 58246489 CNGWNFNCYSJDFN-AWEZNQCLSA-N 301.390 1.617 30 40 DDEB C=CCNc1nnc(S[C@H](C(=O)NC(N)=O)C(C)C)s1 5784236 CXTWAHIQWGPIPQ-ZETCQYMHSA-N 315.424 1.448 30 40 DDEB CCOC(=O)[C@H]1CCCN(CC(=O)N[C@@](C)(C#N)C2CC2)C1 7016406 BCVFPBMITPESDL-LRDDRELGSA-N 307.394 1.070 30 40 DDEB CC(=O)C1=C(OC(=O)C(C)C)c2ccccc2S(=O)(=O)N1C 9303876 CXTHSLLOFFGYEP-UHFFFAOYSA-N 323.370 1.778 30 40 DDEB C[C@@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)[C@@H]1CN 70177415 SGNUMYNBMMEMSY-IUODEOHRSA-N 307.419 1.447 30 40 DDEB CN(CCOc1cccc(C#N)c1)CC1CCN(CCO)CC1 69656609 BDNZEEGMDBBVJD-UHFFFAOYSA-N 317.433 1.573 30 40 DDEB C=CC/N=C(/NCCOC)NC[C@H](O)COc1cccc(C)c1 75583037 LVPPKEZGVYWQCP-HNNXBMFYSA-N 321.421 1.102 30 40 DDEB CCc1[nH]c(C(=O)N[C@@H](C#N)[C@H]2CCOC2)c(C)c1C(=O)OC 58420130 MNJSFOPDHNEXRQ-JQWIXIFHSA-N 319.361 1.331 30 40 DDEB CC(NCCCN1CCOCC1)=C1C(=O)CC(C)(C)CC1=O 36610858 NOSFBUAKYNBHOJ-UHFFFAOYSA-N 308.422 1.531 30 40 DDEB CCCCN/C(O)=N/S(=O)(=O)c1cccc(C(=O)O)c1 40116164 URMRWLNCMNEWCD-UHFFFAOYSA-N 300.336 1.377 30 40 DDEB N#Cc1cc(N)c(N2CCOCC2)n1Cc1ccc(F)cc1 225868842 AYTBITCSRXICKA-UHFFFAOYSA-N 300.337 1.966 30 40 DDEB N#Cc1nc(N[C@H]2CCCN(C(N)=O)C2)ccc1C(F)(F)F 252499282 RYFOATMGZZQSQK-QMMMGPOBSA-N 313.283 1.927 30 40 DDEB COC(=O)c1cc(C#N)c(=O)n(Cc2ccc(Cl)nc2)c1 31807231 NVDRRDQZHJXHHS-UHFFFAOYSA-N 303.705 1.603 30 40 DDEB C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CCO1 40528089 SRFMKOPOJFWYTN-SECBINFHSA-N 300.767 1.621 30 40 DDEB Cc1cc([C@H](C#N)C(=O)[C@@H]2CC(=O)N(C(C)C)C2)nc(C)n1 41560169 ORIFGALPACGPSF-OLZOCXBDSA-N 300.362 1.527 30 40 DDEB Cc1n[nH]c(N/N=C/c2cc(Br)ccc2O)nc1=O 15015598 QODAIQABCVSDHD-WLRTZDKTSA-N 324.138 1.387 30 40 DDEB Cc1cc(C(=O)N[C@@H](C#N)[C@@H]2CCOC2)nn1-c1ccccc1 69451878 WQUTVRUFQXTJAK-CJNGLKHVSA-N 310.357 1.839 30 40 DDEB C[C@H](O)CN/C(=N/Cc1ccccc1)NCCc1ccccn1 75583168 GMMZFGGMWSJGJY-HNNXBMFYSA-N 312.417 1.740 30 40 DDEB C=CCCN1CCC(Nc2nc(O)c3cnn(C)c3n2)CC1 521398460 HOPZVPZFCFMRBC-UHFFFAOYSA-N 302.382 1.521 30 40 DDEB C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O 4635477 ZCJHPTKRISJQTN-SFYZADRCSA-N 302.282 1.720 30 40 DDEB biogenic,in-vitro CS(=O)(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1 11374275 ZNDRNGHTDFLLLT-UHFFFAOYSA-N 307.375 1.168 30 40 DDEB CCN(CC)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1 169899397 KCJOSYVHWLABNF-UHFFFAOYSA-N 304.199 1.863 30 40 DDEB Cc1nc2c(c(N3CCN(c4ncccc4C#N)CC3)n1)CCC2 1888853584 LDIXUSXXRVEXBP-UHFFFAOYSA-N 320.400 1.867 30 40 DDEB C[C@@H]1CO[C@@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccccc4F)[C@@]23C#N)O1 19932140 LHUVWCBNHUXZJD-WHTFTGLBSA-N 312.304 1.403 30 40 DDEB CCOC(=O)[C@H](C#N)[C@H](c1cccnc1)c1c(O)n[nH]c1C 547227 WLXUWOHHXPASMA-YPMHNXCESA-N 300.318 1.654 30 40 DDEB CCN1CCc2c(C#N)c(Cl)nc(N3CCOCC3)c2C1 20828813 BXVMCOITONNAIJ-UHFFFAOYSA-N 306.797 1.821 30 40 DDEB CCNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N 12420992 PZSQSZYPFAWHHX-UHFFFAOYSA-N 320.374 1.895 30 40 DDEB NS(=O)(=O)c1ccc(N/N=C2/C[C@@H]3CC=C[C@H]23)c([N+](=O)[O-])c1 35383887 UGJCDUHYPUFGBK-VWBOZVABSA-N 322.346 1.606 30 40 DDEB CC[C@H]1CN(Cc2ccc(C#N)cc2F)CCN1C[C@@H](C)O 72279735 JZOFKHMZNPCTKI-CJNGLKHVSA-N 305.397 1.974 30 40 DDEB Cc1noc(C)c1S(=O)(=O)/N=C(\O)COC1CCCC1 48491255 GGIBGMFATKAEQV-UHFFFAOYSA-N 302.352 1.896 30 40 DDEB CN(CCC#N)C(=O)CSc1nc2ccccc2c(=O)[nH]1 6475677 FCKZPCUAOFLZII-UHFFFAOYSA-N 302.359 1.387 30 40 DDEB CCO[C@H]1C[C@H]1C(=O)N1CCCN(c2ncccc2C#N)CC1 71823402 PJJRBSFMQAGNIH-CABCVRRESA-N 314.389 1.417 30 40 DDEB CCc1noc(CN(C)CCC(=O)Nc2ccccc2C#N)n1 69700385 QQVMCRKUGQTNGZ-UHFFFAOYSA-N 313.361 1.964 30 40 DDEB CC(C)NC(=O)CN(C)C1CCN(c2ccc(C#N)cn2)CC1 89885238 WXSYRVUWNQCCDD-UHFFFAOYSA-N 315.421 1.378 30 40 DDEB 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(O)c1 409088692 XLJNABGWYZWURQ-KHYZFIBTSA-N 308.337 1.779 30 40 DDEB O=C(O)C[C@H]1C(=O)N2CCSC2=C1C(=O)c1cccnc1 62716491 OFVKIGYFPGGJSJ-SECBINFHSA-N 304.327 1.156 30 40 DDEB C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1 49336034 CEGQXNSQBUSXTP-LBPRGKRZSA-N 315.416 1.050 30 40 DDEB C=CCOc1ccc(C(=O)N2CCN(CCO)CC2)cc1OC 78567323 NVDUMABFOHIDKC-UHFFFAOYSA-N 320.389 1.010 30 40 DDEB CC(=O)/C(=C(\c1ccccc1)N1CCOCC1)N1CCOCC1 1580685 FKIWQPZYWDMYDW-ZCXUNETKSA-N 316.401 1.609 30 40 DDEB C=CCO[C@H]1CCN(C(=O)c2cc[nH]n2)[C@H]1Cc1ccncc1 1565547703 WIFDMRVTDCYSGZ-HOTGVXAUSA-N 312.373 1.833 30 40 DDEB N#Cc1ccc(C(F)(F)F)nc1N[C@@H]1CCS(=O)(=O)C1 78832935 JQTBDAHVUVIGDQ-MRVPVSSYSA-N 305.281 1.571 30 40 DDEB C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)COc1ccc(C#N)cc1 42761788 ZLCXSPSMOGVNLX-YPMHNXCESA-N 301.346 1.049 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3cccc(Cl)c3)[C@@]12C#N 103010444 VOUJMRQCSXITDO-FPMFFAJLSA-N 316.748 1.775 30 40 DDEB C[C@H](NCC(=O)Nc1sccc1C#N)[C@H](C)n1cccn1 84139638 RUYHEVSRHOCXAQ-QWRGUYRKSA-N 303.391 1.994 30 40 DDEB N#Cc1c(N2CCN(C(=O)c3ccoc3)CC2)nc2ccccn12 97082376 QUXQPGIRMBKYSJ-UHFFFAOYSA-N 321.340 1.761 30 40 DDEB C=C(Br)CN1CCN([C@H](C)C(=O)NC(C)C)CC1 69584053 JULPODKIDZBEGD-GFCCVEGCSA-N 318.259 1.426 30 40 DDEB O=C1CCCC2=C1[C@H](c1ccccn1)c1c([nH]c(=O)[nH]c1=O)N2 18199403 MFMLQVJXWUCRMQ-LBPRGKRZSA-N 310.313 1.023 30 40 DDEB CC(C)NC(=O)[C@H](C)N1CCN(c2ccc(F)cc2C#N)CC1 95403201 FRWFGODORSEOPV-ZDUSSCGKSA-N 318.396 1.732 30 40 DDEB C/N=C(/NCC[C@H]1CCCO1)NC[C@@H]1COc2ccccc2O1 73713522 WHMKVJIDAHIKSV-ZIAGYGMSSA-N 319.405 1.561 30 40 DDEB C=CCN1CC2(CCN(C(=O)c3cccnc3)CC2)OCC1=O 96062145 FCWDJQGZECLHJJ-UHFFFAOYSA-N 315.373 1.101 30 40 DDEB N#Cc1cccnc1N1CCCN(c2ncccc2C#N)CC1 26701172 RATVBPLUGVLFNN-UHFFFAOYSA-N 304.357 1.937 30 40 DDEB CN(Cc1ccc(C#N)cc1F)C1CN(c2nccnc2C#N)C1 1776008336 DKKHEYMWCXIZOW-UHFFFAOYSA-N 322.347 1.680 30 40 DDEB C=CCNS(=O)(=O)Cc1ccc(NCc2ncc[nH]2)cc1 95429013 ZOMQKRFMPDGAEI-UHFFFAOYSA-N 306.391 1.627 30 40 DDEB CC(=O)N1CCN(CCC(=O)Nc2ccccc2C#N)CC1 20261073 HQAVDXXUPBGZEY-UHFFFAOYSA-N 300.362 1.051 30 40 DDEB C=CCN1CCOCC2(CCN(C(=O)c3ccnn3C)CC2)C1 1565543152 QICCCQKDKHHLEE-UHFFFAOYSA-N 318.421 1.161 30 40 DDEB CCCCCCCCc1nc2c(c(=O)n(C)c(=O)n2C)n1C 1674435 KJQJEAJXBBRAFB-UHFFFAOYSA-N 306.410 1.874 30 40 DDEB COc1ccccc1NC(=O)CSc1ncc(C#N)c(N)n1 7045645 RBZIFHDIHPBKCI-UHFFFAOYSA-N 315.358 1.670 30 40 DDEB O=C1C[C@@H](C(=O)Nc2ccc(F)cc2)C2=C(CCCC2=O)N1 100642921 GVDGGTVDGZEUGZ-LLVKDONJSA-N 302.305 1.907 30 40 DDEB CC(=O)O[C@@H]1C[C@@]2(CO2)[C@@H]2C[C@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]12 103920244 GUPJMHQKUBEDJH-IGAPXIMCSA-N 322.357 1.062 30 40 DDEB C#CCNC(=O)COC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1 27762484 ZLGFKBURYFSRDM-UHFFFAOYSA-N 318.329 1.799 30 40 DDEB O=C(NCC#Cc1ccccc1)[C@H]1CCCN(c2cnccn2)C1 44917641 YMPLEIDKEUZMKW-KRWDZBQOSA-N 320.396 1.861 30 40 DDEB Cc1cc(C)c2ncc(C#N)c(N3CCO[C@@H](C(N)=O)C3)c2c1 96429321 SEHLDWBZLCTSKL-CQSZACIVSA-N 310.357 1.414 30 40 DDEB Cc1c(NC[C@H](C)N2CCN(C)CC2)cc(C#N)cc1[N+](=O)[O-] 71899586 ZEOGORTWMSJDLC-LBPRGKRZSA-N 317.393 1.823 30 40 DDEB N#CCCN(CCC#N)Cn1nnn(-c2ccccc2)c1=S 25664089 RBZGWCFTZDWAAY-UHFFFAOYSA-N 313.390 1.885 30 40 DDEB C=CCNC(=O)NC(=O)[C@@H](C)SCC(=O)Nc1ccccc1 225691716 DHSZTJUCOXCBHT-LLVKDONJSA-N 321.402 1.759 30 40 DDEB CN(C)CCN(Cc1cccc(C#N)c1)C(=O)c1cncnc1N 194175384 ULLOBYOUBAAOLB-UHFFFAOYSA-N 324.388 1.134 30 40 DDEB CC(C)NC(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1 96186548 LPZFWCRWRJGSEL-ULQDDVLXSA-N 313.401 1.815 30 40 DDEB C=C(C)CN1CCN(CCNC(=O)c2ccc(OC)cc2)CC1 69740897 PXARQWLITMDSLJ-UHFFFAOYSA-N 317.433 1.619 30 40 DDEB C=CCN1CCCC12CCN(C(=O)Cn1ccccc1=O)CC2 2055830536 XZKNZAKXNRQHGF-UHFFFAOYSA-N 315.417 1.491 30 40 DDEB N#Cc1cnc(SCC(=O)Nc2ccccc2O)nc1N 4935446 ZWMUZTFMLAVPLD-UHFFFAOYSA-N 301.331 1.367 30 40 DDEB Cc1c([C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)cnn1C 26829658 DRWZTMLMEIQHNW-SNVBAGLBSA-N 304.375 1.640 30 40 DDEB CN(C(=O)COc1cc(Cl)ccc1C(N)=O)C(C)(C)C#N 62696133 BBZUKMKTBDSTQJ-UHFFFAOYSA-N 309.753 1.578 30 40 DDEB O=C(CCCc1c[nH]c2ccccc12)N[C@@H](CS)C(=O)O 5363768 LXMVSQPUILWDOQ-ZDUSSCGKSA-N 306.387 1.990 30 40 DDEB Cc1ccc(CN(C)C(=O)Cn2nc(C)c(C)c(C#N)c2=O)o1 7385080 LFTOGCLJIXIBQS-UHFFFAOYSA-N 314.345 1.292 30 40 DDEB CCN1CCO[C@@H](C(=O)N[C@@H](C#N)c2ccc(F)cc2F)C1 73426188 IRXMIKNJWXAMRT-UONOGXRCSA-N 309.316 1.366 30 40 DDEB N#Cc1c[nH]c(C(=O)N2CCC(OC[C@@H]3CCCO3)CC2)c1 81849426 JCXVYPFHIIBMJO-AWEZNQCLSA-N 303.362 1.687 30 40 DDEB C=CCNC(=O)CN1CCN(c2cccc(Cl)c2C#N)CC1 69698704 ISMNFJSHNJQVNQ-UHFFFAOYSA-N 318.808 1.636 30 40 DDEB C#CCN(CC#C)C(=O)[C@H]1CC(=O)N(c2ccccc2OCC)C1 75391932 OPRVSWBBFMHNPW-HNNXBMFYSA-N 324.380 1.533 30 40 DDEB NC(=S)N/N=C/c1ccc(Sc2nc[nH]n2)c([N+](=O)[O-])c1 409190528 YZAGSYISFVMEFC-YIXHJXPBSA-N 323.363 1.031 30 40 DDEB CC(=O)c1sc(NC(=O)CN2CCN(C)CC2)c(C#N)c1C 409385470 MDHROLOUQBKCIJ-UHFFFAOYSA-N 320.418 1.317 30 40 DDEB NC(=S)NN=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 408739475 WQFWKSNSRLEDAS-UHFFFAOYSA-N 317.330 1.949 30 40 DDEB N#Cc1ccc(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)cc1 225800623 KAKWZAMPYIGMHF-CQSZACIVSA-N 319.324 1.513 30 40 DDEB Cc1ocnc1C/N=C(/O)N1CCN([C@@H](C)C(F)(F)F)CC1 329375458 LJRINTYDQYFOOY-JTQLQIEISA-N 320.315 1.965 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)NCCc2c(C)noc2C)c1 71886103 REJORZYCULWPIJ-UHFFFAOYSA-N 311.341 1.570 30 40 DDEB Cc1ccc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)s1 1776008014 SRHWJVQKZMVTGW-UHFFFAOYSA-N 313.386 1.679 30 40 DDEB CC(C)[C@H](O)CCNS(=O)(=O)c1ccc(C#N)cc1Cl 96500070 BFIFGYHUXIQAEC-GFCCVEGCSA-N 316.810 1.897 30 40 DDEB CC[C@@H](CO)n1cc(C(=O)/C=C/c2ccccc2)c(=O)[nH]c1=O 4419664 XTRXCSOJVUGTJE-XEHSLEBBSA-N 314.341 1.376 30 40 DDEB CCCCCCCCOS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 100839093 YTRXPBJVOMLZLA-GFCCVEGCSA-N 312.453 1.880 30 40 DDEB C=CCNC(=O)[C@H](C)N1CCC(NC(=O)c2cccs2)CC1 58209428 VFHZTPOYBCMNGC-LBPRGKRZSA-N 321.446 1.633 30 40 DDEB O=c1c2ccccc2nc(O)n1N=Cc1ccccc1[N+](=O)[O-] 409360588 ORNBDRQOEHKUBF-UHFFFAOYSA-N 310.269 1.893 30 40 DDEB Cc1csc(C2=C(N)N(c3ccc4c(c3)OCO4)CC2=O)n1 13689923 RRTKZGLIZNRVBO-UHFFFAOYSA-N 315.354 1.897 30 40 DDEB CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1C 9531769 XDYLEGTYJHUFFV-QQAMUFINSA-N 304.437 1.149 30 40 DDEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 408718944 CGGFGNONSUUQNI-MBZCUHFPSA-N 301.258 1.329 30 40 DDEB C=CCc1cc(C(=O)N[C@@H]2CNC(=O)C2)cc(OC)c1OC 95996750 XZKVLCOTRJMVPI-LBPRGKRZSA-N 304.346 1.051 30 40 DDEB O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/c1cccnc1 408741950 SYCSEZMYZZJRHS-SGPNVBEDSA-N 324.365 1.848 30 40 DDEB N#Cc1cccc(OC[C@@H]2CO[C@@H]3CN(c4cnccn4)C[C@H]23)c1 96216159 XKCVWPWKTQCUMO-DJIMGWMZSA-N 322.368 1.878 30 40 DDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCCC(N)=O 40523741 FUXVSDWVPBXECZ-UHFFFAOYSA-N 300.318 1.246 30 40 DDEB C/C(O)=C1\C(=O)C(=O)N(CCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1 102431685 DTFWDJUIQKQGGR-CNELAYHGSA-N 320.301 1.262 30 40 DDEB C=CCN1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1ccccc1 9667520 SPIIJJOMOBPPHB-WBNXYMAISA-N 310.400 1.881 30 40 DDEB CC(=O)c1c[nH]c(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1 44907091 NFSIHUXDYRVUBP-UHFFFAOYSA-N 323.356 1.446 30 40 DDEB Cc1cc(/N=C(\O)CN2CCN(c3ncccn3)CC2)on1 29121395 GEPWRGDVSKLSEZ-UHFFFAOYSA-N 302.338 1.183 30 40 DDEB N#CCCn1ncc2c(NC[C@@H](O)c3ccccc3)ncnc21 97199718 DQHMPPSCHYWELG-CQSZACIVSA-N 308.345 1.885 30 40 DDEB CCOc1ccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 14203512 AFCLOYWHQLIEAV-UHFFFAOYSA-N 300.318 1.098 30 40 DDEB Cc1nc(C/C(N)=N/OCC(=O)N2CCCCCC2)cs1 71966219 MZIIRFJBCLNNCG-UHFFFAOYSA-N 310.423 1.685 30 40 DDEB COC(=O)N1CCC[C@@H](NC(=O)NCc2ccc(C#N)cc2)C1 71924629 KFGMNBPVZKTXCE-CQSZACIVSA-N 316.361 1.588 30 40 DDEB CN(C)CC(C)(C)CNS(=O)(=O)c1ccc(C#N)cc1F 95939899 KLZAIDYHTBQXOX-UHFFFAOYSA-N 313.398 1.563 30 40 DDEB C[C@@H](/N=C(/NCc1ccccc1CO)NC1CC1)[C@@H]1CCCO1 75583238 CKRXOOVURFOKPI-DYVFJYSZSA-N 317.433 1.944 30 40 DDEB COc1ccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)c(OC)c1 22227829 OGBAFEPEXYKLNH-YERXGYGTSA-N 316.309 1.932 30 40 DDEB CS(=O)(=O)N1CCC[C@@H](CN(CC#N)c2ccccc2)C1 85790561 SUTHULPCKAQVPY-AWEZNQCLSA-N 307.419 1.688 30 40 DDEB N#C[C@H](C(=O)NC1CCCC1)C(=O)c1cccc(-c2ncn[nH]2)c1 225470101 DDHGEPUPVKYJGZ-AWEZNQCLSA-N 323.356 1.853 30 40 DDEB NS(=O)(=O)c1ccc(O)c(/N=C/c2ccc(O)cc2O)c1 255188448 JXKMQNXGOWXTSY-VIZOYTHASA-N 308.315 1.201 30 40 DDEB C[C@H](NC(=O)NCCN1CCOCC1)c1ccc(C#N)cc1 31106860 ZUSOMGAKISVTLR-ZDUSSCGKSA-N 302.378 1.251 30 40 DDEB CCOC(=O)/N=C(\NC(C)=O)c1ccc(N2CCOCC2)cc1 5585631 USWYFHVHPZNJHA-UHFFFAOYSA-N 319.361 1.562 30 40 DDEB CN(C)c1ccc(N2CCN(c3cccnc3C#N)CC2)nn1 1889108518 AJYPQNRURIMPOA-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB N#C/C(=N\Nc1ccccc1[N+](=O)[O-])C(=N)N1CCOCC1 4187770 OTZQXWHVUSLIRA-AYNBLPLNSA-N 302.294 1.196 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3cccc(F)c3)[C@@]12C#N 103010466 UJXFATCZGXBJMK-KWCYVHTRSA-N 300.293 1.260 30 40 DDEB N#C[C@H](C(=O)Nc1ccccn1)C(=O)[C@H]1COc2ccccc2O1 104055882 OZKWXEUSFLRWDM-SMDDNHRTSA-N 323.308 1.569 30 40 DDEB C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@@H]12 4731257 XMJROHDIQQOWTO-DZGCXMPZSA-N 306.358 1.753 30 40 DDEB biogenic Cn1c(NCC(C)(C)c2ccccc2)c(C#N)c(=O)n(C)c1=O 25503494 RMHUSRPNHBIXDM-UHFFFAOYSA-N 312.373 1.345 30 40 DDEB N#CCC[C@@H](C#N)CN1CCN(c2ccc([N+](=O)[O-])nc2)CC1 27210376 LRUOHGVMAKGLFZ-ZDUSSCGKSA-N 314.349 1.555 30 40 DDEB COc1cccc(S(=O)(=O)/N=C(\O)CCc2cnn(C)c2)c1 58187971 RVEYEYUYHVNOEF-UHFFFAOYSA-N 323.374 1.707 30 40 DDEB C=C(C)COC(=O)[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)OCC(=C)C)[C@H]1O[C@H]21 100474558 JVQSWWZEHAXPGO-ARSDKDGVSA-N 306.358 1.875 30 40 DDEB COC(=O)[C@H](O)C1CCN(Cc2ccc(F)cc2C#N)CC1 95432439 NSRBLCUDODYOEK-OAHLLOKOSA-N 306.337 1.443 30 40 DDEB N#Cc1ccc(OCC(=O)NC[C@@H]2COc3ccccc3O2)cc1 6839868 PEZXUJSUHFPJOG-OAHLLOKOSA-N 324.336 1.893 30 40 DDEB N#C[C@@H](NC(=O)[C@H]1CCC(=O)N1)c1ccc(Cl)c(Cl)c1 68456915 JANQXPUKIZJTRA-GHMZBOCLSA-N 312.156 1.953 30 40 DDEB CC(C)(C)OC(=O)N1CCN2/C(=N\CCCF)NC[C@H]2C1 95970848 SYQJFHSAWOAXEP-NSHDSACASA-N 300.378 1.227 30 40 DDEB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(C#N)C(=O)O)cc1 252514583 CXLBQDBPTAMHHR-UMVBOHGHSA-N 307.371 1.744 30 40 DDEB COc1nn(CCC(=O)Nc2ccccc2C#N)cc1[N+](=O)[O-] 2805306 BTXNTUQZJQWHBT-UHFFFAOYSA-N 315.289 1.700 30 40 DDEB C[C@H]1CN(C(=O)COC(=O)c2ccc(C#N)cc2)C[C@H](C)O1 3261194 VURZKHUKAAYDHC-RYUDHWBXSA-N 302.330 1.351 30 40 DDEB N#Cc1cccc(CNCCN2CCN(c3ncccn3)CC2)c1 48746999 UGRIUWZICPJUSC-UHFFFAOYSA-N 322.416 1.260 30 40 DDEB C[C@H](O)CN1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N 13693820 MSFIHKXIWQKTJZ-JTQLQIEISA-N 315.398 1.703 30 40 DDEB CC(C)CC[C@@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C 84510280 SSUOHUVULGPSTH-ZDUSSCGKSA-N 318.421 1.751 30 40 DDEB N#Cc1ccccc1OCCN1CCC[C@H](Cn2cncn2)C1 69925095 KHKUKPQLTCXOEZ-HNNXBMFYSA-N 311.389 1.941 30 40 DDEB CCC/N=C(/NCCC(=O)N(CC)CC)NCc1ccco1 95405052 XUTPIVKUSXIXEV-UHFFFAOYSA-N 308.426 1.983 30 40 DDEB C[C@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C[C@@H]1O 97054369 APYKRQINBKVIAB-CABZTGNLSA-N 314.794 1.603 30 40 DDEB CC(=O)N(Cc1nnc(C2CC2)n1C)[C@@H]1CCN(CCC#N)C1 89930381 NBCYECTZKCXFRX-CQSZACIVSA-N 316.409 1.029 30 40 DDEB CCN(CC)CC#C[C@H](C)OC(=O)c1cccc(C(=O)NC)c1 89967879 IASPWXRNPLCFCK-AWEZNQCLSA-N 316.401 1.937 30 40 DDEB CC(=O)Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409408033 WNWFBZCHBFWBMN-GVAFMPQTSA-N 324.336 1.753 30 40 DDEB COc1cc(/C=N/N=C2\NC(=O)CS2)cc2sc(=O)oc12 33664771 LFYLHZIIGSTNDK-YIXHJXPBSA-N 323.355 1.416 30 40 DDEB CN(C)c1ncc(CN2CCC[C@]3(CCCCO3)[C@H]2C#N)n1C 564878881 IPRNXIWKGUGCSD-NVXWUHKLSA-N 317.437 1.913 30 40 DDEB Cc1cc(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)c(C)o1 225799872 PVLYPSOGWVLHCU-LBPRGKRZSA-N 312.329 1.852 30 40 DDEB COc1cc(CC(=O)N(CC#N)C2CC2)cc(OC)c1OC 58290116 WLOVYSHMESTLBD-UHFFFAOYSA-N 304.346 1.769 30 40 DDEB C/N=C1/S/C(=C\c2ccccc2OCC(=O)OC)C(=O)N1C 2324045 YLOIUKTVYYWMFS-BAOZAAMPSA-N 320.370 1.770 30 40 DDEB N#Cc1ccc(CN2CCC(NS(=O)(=O)C3CC3)CC2)cc1 1259278390 UCKCOLXZPWUIIV-UHFFFAOYSA-N 319.430 1.604 30 40 DDEB C#CCNC(=O)c1cn(-c2cccc(Br)c2)nn1 40506372 GEAZDTVUISBNBQ-UHFFFAOYSA-N 305.135 1.393 30 40 DDEB Cc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)n(C)n1 20606589 RDYCHFPKYGPVMN-CQSZACIVSA-N 312.377 1.978 30 40 DDEB CC(C)N1CCc2c(C#N)c(NCCCO)n3cnnc3c2C1 20713876 VROHYWSSZVEDFO-UHFFFAOYSA-N 314.393 1.162 30 40 DDEB CC1(C)CC(=O)C(=CNc2ccc3c(c2)C(=O)NC3=O)C(=O)C1 102401205 QUGQKBZZGOXZRD-UHFFFAOYSA-N 312.325 1.824 30 40 DDEB NC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccccc1[N+](=O)[O-] 103006456 WYBLRVVUNXGTBQ-AQTBWJFISA-N 324.300 1.682 30 40 DDEB C=CCN1/C(=N/C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 103729996 AREHHMRUUCSVOJ-KJMGFJKXSA-N 316.448 1.316 30 40 DDEB O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)C1CC1 1392841 QWSAPFMIOQZLPZ-UHFFFAOYSA-N 322.386 1.780 30 40 DDEB N#Cc1cccnc1N1CCC(C(=O)NC[C@H]2CCCO2)CC1 26722575 CTIKMRPZTNTQDS-OAHLLOKOSA-N 314.389 1.465 30 40 DDEB COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C#N)c[nH]1 95437844 PZWYRTVMMJHVPP-AWEZNQCLSA-N 315.304 1.540 30 40 DDEB CCNC(=O)N[C@@H]1CN(c2cccc(F)c2C#N)C[C@@H]1OC 79031286 DZURGVUMOIMVRN-OCCSQVGLSA-N 306.341 1.220 30 40 DDEB CN(C)C[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21 585095428 XNFAOSQHRXIRQM-MRXNPFEDSA-N 309.373 1.513 30 40 DDEB C=CCc1c(C)nc(N2CCN(C(=O)OCC)CC2)[nH]c1=O 13611851 KOBOCJMCUBSFOH-UHFFFAOYSA-N 306.366 1.085 30 40 DDEB CCOC(=O)C(=N/Nc1ccccc1C)/C(C)=N/NC(N)=S 16951965 QUGCTVAECSMDKS-VKXALQBDSA-N 321.406 1.535 30 40 DDEB C#CCNC(=O)COc1cccc(I)c1 18541403 OCDBMBUZPHHQGZ-UHFFFAOYSA-N 315.110 1.419 30 40 DDEB NC(=O)c1ccc[n+](CC(=O)Nc2ccc(F)c(Cl)c2)c1 6786473 CFOGXTKFTITWQM-UHFFFAOYSA-O 308.720 1.504 30 40 DDEB N#Cc1ccc(OC[C@H](O)CN2CCO[C@H]3CCCC[C@@H]32)cc1 51404221 XOPMWJUOSCYIPO-NJAFHUGGSA-N 316.401 1.941 30 40 DDEB Cc1cc([C@H](C#N)C(=O)[C@H]2CC(=O)N(C(C)C)C2)nc(C)n1 41560173 ORIFGALPACGPSF-STQMWFEESA-N 300.362 1.527 30 40 DDEB N#Cc1cccc(CS(=O)(=O)N[C@@H]2CCCn3ncnc32)c1 97013453 ZGKBKWJAVYRYRD-CYBMUJFWSA-N 317.374 1.104 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)N1CCC[C@H](C(=O)O)C1 13445610 VSHRSBCJURTGNX-LBPRGKRZSA-N 318.329 1.269 30 40 DDEB COc1ccc(C(=O)O[C@H](C)C#N)cc1S(=O)(=O)NC1CC1 6537231 UHOWGLRSMPUKCH-SECBINFHSA-N 324.358 1.205 30 40 DDEB Cc1[nH]c(=O)c(C(=O)N[C@@H](C#N)C2CC2)cc1Br 97102447 RXKOTBGVDYJLCS-JTQLQIEISA-N 310.151 1.478 30 40 DDEB C[C@@H](C#N)CNS(=O)(=O)c1cnn(-c2ccccc2F)c1 96451072 KCVLXCVJMMWISE-JTQLQIEISA-N 308.338 1.449 30 40 DDEB N#Cc1cc(NCC2CCS(=O)(=O)CC2)ccc1[N+](=O)[O-] 97145326 CKZYJMMAWXWZRF-UHFFFAOYSA-N 309.347 1.703 30 40 DDEB C=CCNC(=O)NC(=O)CNc1cccc(C)c1C(=O)OC 9647842 XURYWAVAVQYPQO-UHFFFAOYSA-N 305.334 1.205 30 40 DDEB Cn1cncc1CN1CCC[C@@H](COc2cc(C#N)ccn2)C1 1776009835 SWTPGOWCTFLPIB-OAHLLOKOSA-N 311.389 1.978 30 40 DDEB O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NO 4270222 ZAXOYSPQJLPXRL-UHFFFAOYSA-N 310.360 1.388 30 40 DDEB CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)cc1 813511 UUFFFEGXLIJDOF-AWEZNQCLSA-N 300.314 1.893 30 40 DDEB CC(C)N(C(=S)/N=C1\SCS(=O)(=O)N1C)C(C)C 104201810 FGPHTJFNPSDMIL-KHPPLWFESA-N 309.482 1.712 30 40 DDEB CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)N1CCOCC1 17111688 QIRAPEIXTRQNCI-LGMDPLHJSA-N 311.769 1.961 30 40 DDEB C=CCN(CC(=O)O)S(=O)(=O)c1cccc2ccc(C)nc12 558879100 VATRZRVEARNFLJ-UHFFFAOYSA-N 320.370 1.805 30 40 DDEB C=C1C[C@H](C(=O)OCC)C[C@]1(C(=O)OCC)S(=O)(=O)CC 96532348 ZEPKOXMVTFNPIX-FZMZJTMJSA-N 318.391 1.252 30 40 DDEB O=C(O)C[C@@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O 487834 VGPPESKSRIAVNG-MRVPVSSYSA-N 323.688 1.034 30 40 DDEB biogenic CCCCNC(=O)/C(C#N)=N/OS(=O)(=O)c1ccc(C)cc1 26465544 IRYNHDMEXRGRJN-GHRIWEEISA-N 323.374 1.496 30 40 DDEB C=CCNC(=O)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 6507792 ACHWDFVJNCLYJD-UHFFFAOYSA-N 320.740 1.005 30 40 DDEB CNc1ccccc1C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C 7978883 GKUMSCOHNCTZPC-INIZCTEOSA-N 303.362 1.940 30 40 DDEB O=C1CCCC2=C1[C@@H](c1ccccc1C(=O)O)n1ncnc1N2 18195755 JSRNTGHTCYWBTH-CQSZACIVSA-N 310.313 1.998 30 40 DDEB O=C1CCCC2=C1[C@@H](c1ccccc1[N+](=O)[O-])n1nnnc1N2 18195982 SYEYEBALGJXIFC-CYBMUJFWSA-N 312.289 1.603 30 40 DDEB N#Cc1cc(N2CCC[C@@H]2C(=O)NC2CC2)ccc1[N+](=O)[O-] 134896553 NLEJFGPTVYUMGE-CQSZACIVSA-N 300.318 1.714 30 40 DDEB C=C(Br)CN1CCN(c2nccc(OC)n2)CC1 69633220 OPIHOZCVFNFOAT-UHFFFAOYSA-N 313.199 1.516 30 40 DDEB Cc1nc(C)c(C(=O)NCCNc2ncccc2C#N)s1 53215842 CYQYLUGSWMETFS-UHFFFAOYSA-N 301.375 1.869 30 40 DDEB CCN(CC)c1ccc(C(=O)OCC(=O)NCCC#N)cc1 7109114 GRHDFRULAHLGSU-UHFFFAOYSA-N 303.362 1.719 30 40 DDEB O=C1CC(=O)N2C(c3ccccc3)=CS[C@]2(OCCS)N1 9190221 GLSZDQOWNJRFOV-CQSZACIVSA-N 322.411 1.638 30 40 DDEB CCS(=O)(=O)NCCNc1ccc(C#N)c(C(F)(F)F)c1 67371111 RWTVLCBFKTUJHM-UHFFFAOYSA-N 321.324 1.928 30 40 DDEB COc1ccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc1 16776894 DLUZELRDEKPUTM-CXUHLZMHSA-N 301.350 1.917 30 40 DDEB C[C@@H]1CN(c2ncccc2C#N)CCN1c1ccc2nncn2n1 69538738 MZIAXWJZUMTOMC-GFCCVEGCSA-N 320.360 1.106 30 40 DDEB CN1CCN(c2ccc(NC(=O)C(F)(F)F)cc2C#N)CC1 226280340 QRCVZXPXPJPVIZ-UHFFFAOYSA-N 312.295 1.811 30 40 DDEB CNS(=O)(=O)C[C@H]1CCCN1c1ccc(C#N)c(Cl)c1 96455844 BCVIOUNNILHJHA-GFCCVEGCSA-N 313.810 1.730 30 40 DDEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2S(=O)(=O)c1ccccc1 96065697 ZENCGQSOALCZFL-JYJNAYRXSA-N 323.414 1.810 30 40 DDEB Cc1ccc(C#N)c(N2CCO[C@H](C(=O)N3CCCC3)C2)n1 1889096193 CLJRYLXRICXTEK-AWEZNQCLSA-N 300.362 1.089 30 40 DDEB N#Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 102808775 RQBKKGZJJLCMMV-APYUEPQZSA-N 321.336 1.304 30 40 DDEB Cc1cc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 40512272 NSOHTTRZATYNSW-UHFFFAOYSA-N 324.388 1.850 30 40 DDEB N/C(=N\OCC(=O)Nc1ccc2c(c1)OCCO2)C1CCCC1 32932706 DTSPFYHEAXSFCM-UHFFFAOYSA-N 319.361 1.875 30 40 DDEB Cn1cc(/C(N)=N/OCc2cc(Cl)c3c(c2)OCO3)cn1 54273163 KXJBPKJCYJIJHR-UHFFFAOYSA-N 308.725 1.639 30 40 DDEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1C1CCNCC1 85432448 PBOPPPCBOWCDBZ-GFCCVEGCSA-N 310.357 1.877 30 40 DDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@@H]1c1cccc(OC)c1 102728639 WKGNNVOELWWQDY-UELRPHRMSA-N 305.330 1.626 30 40 DDEB COC(=O)C1=C(C(C)=O)[C@H](c2ccc(F)c(C)c2)NC(=S)N1 102764949 HDWBLJWJEHICED-LBPRGKRZSA-N 322.361 1.669 30 40 DDEB CC(=O)N1CCCN(C(=O)[C@@H](C)Oc2ccccc2C#N)CC1 45897341 NFJRFVFBALRVMI-CYBMUJFWSA-N 315.373 1.406 30 40 DDEB Cc1cnc(C(=O)OCC(=O)NC2(C#N)CCCCC2)cn1 6348979 JLBFXKBTPKDFQO-UHFFFAOYSA-N 302.334 1.285 30 40 DDEB C#CCOc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 8879321 NKQSDKVGZSVKRS-UHFFFAOYSA-N 312.325 1.496 30 40 DDEB biogenic N#Cc1ccc(C(=O)NCc2cc(=O)[nH]c3ccccc23)nc1 75092988 CXKRCXOYVFHXLG-UHFFFAOYSA-N 304.309 1.725 30 40 DDEB N#Cc1cccnc1NC[C@H]1CCN(CC(=O)NCC2CC2)C1 65512087 YQNLOVWNWNUXFZ-CQSZACIVSA-N 313.405 1.213 30 40 DDEB Nc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1 31623488 SLPFHVAXJGXOMS-PXNMLYILSA-N 319.342 1.310 30 40 DDEB C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C)C1 72849980 BNMMSJNVFKRDKJ-ZDUSSCGKSA-N 301.390 1.883 30 40 DDEB C=CCO[C@@H]1C[C@H]2CN(C(=O)Cc3ccccn3)CCN2C1 96183253 VPEBPYQQIOTVDR-JKSUJKDBSA-N 301.390 1.112 30 40 DDEB C=CCN1CC[C@H]2CN(C(=O)c3ccnc(F)c3)C[C@H]2C1=O 585107870 XMRMLVDQUJOQFF-QWHCGFSZSA-N 303.337 1.327 30 40 DDEB N#Cc1nccnc1N1CC[C@@H](COc2ccc(C3CC3)nn2)C1 1888844539 GJHKFCKSDMXAPR-GFCCVEGCSA-N 322.372 1.921 30 40 DDEB Nc1nnnn1/N=C/c1cccc(OCc2ccc(F)cc2)c1 572520 HQHSPSAFQUMFLP-GIJQJNRQSA-N 312.308 1.856 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)CSc1nnnn1C1CCCC1 53632476 VTRUGJRJKHLOJR-NSHDSACASA-N 322.438 1.888 30 40 DDEB COc1cc(/C=N/NCCO)ccc1OC(=O)c1cccs1 3225511 CFJGYOGFZPMGLR-LICLKQGHSA-N 320.370 1.892 30 40 DDEB CS(=O)(=O)c1cc([N+](=O)[O-])c(NCCC#N)c([N+](=O)[O-])c1 39389329 GEJYVEZWIHVFAX-UHFFFAOYSA-N 314.279 1.232 30 40 DDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1 5141405 SOOLRIOVWBFRMT-JAZJYCRLSA-N 324.427 1.616 30 40 DDEB N#Cc1ccc(N2CCCN(c3ncccn3)CC2)c([N+](=O)[O-])c1 69563766 DYTPKXVWZSCRLL-UHFFFAOYSA-N 324.344 1.973 30 40 DDEB CC(C)C[C@@H](C#N)NC(=O)CN(C)S(=O)(=O)c1ccccc1 69815716 QTEHUBXATGJGHO-ZDUSSCGKSA-N 323.418 1.362 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncccc1O 72314763 IDKWPDLIAWDUEN-UHFFFAOYSA-N 312.329 1.535 30 40 DDEB C=CCOc1ccc(NC(=O)C(=O)NCc2ccncc2)cc1 408709584 ULGPBGPPYZSPAY-UHFFFAOYSA-N 311.341 1.901 30 40 DDEB C[C@@H](Nc1ccc2c(c1)n(C)c(=O)n2C)C(=O)N(C)CCC#N 79030233 QKZFZNMHESDFOX-LLVKDONJSA-N 315.377 1.049 30 40 DDEB C[C@@]1(C2CC2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O 7044055 TXOIDPPRFUQEEF-HNNXBMFYSA-N 318.377 1.050 30 40 DDEB CCc1cc(N2CCN(c3ncccc3C#N)CC2)nc(C)n1 265973285 CHNJEGZQXDGXDM-UHFFFAOYSA-N 308.389 1.941 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)CN1CCC[C@@H](N2CCCC2)C1 195530714 OQASWNIAKYPRDG-JKSUJKDBSA-N 306.454 1.555 30 40 DDEB C=CCN1CC[C@]2(CN(C(=O)c3cscn3)C[C@H]2C)C1=O 96201682 NQNKFENZZSJRLH-IAQYHMDHSA-N 305.403 1.640 30 40 DDEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1cc(C)nn1CC 96041353 KFFVSXAUUGDAAX-BPUTZDHNSA-N 319.405 1.786 30 40 DDEB CN1CCO[C@H](/C(O)=N/c2nc(-c3ccccc3F)n[nH]2)C1 96461227 ULAIBIQWSLAEHC-NSHDSACASA-N 305.313 1.529 30 40 DDEB C=CCn1c2c(ccc1=O)CCN(c1cc(OC)ncn1)CC2 96067752 CCIXCMQYQPQWKP-UHFFFAOYSA-N 312.373 1.438 30 40 DDEB C[C@@H]1CC[C@H](CO)CN1CCS(=O)(=O)c1cccc(C#N)c1 95436521 FRVFQLZZVHCJQZ-HIFRSBDPSA-N 322.430 1.425 30 40 DDEB Cc1ccc(OCC2CCN(c3nccnc3C#N)CC2)nn1 1775986009 OLJHFPUKLDOODM-UHFFFAOYSA-N 310.361 1.742 30 40 DDEB C=CCOC[C@H]1C[C@H]2[C@@H](C1)OCCN2C(=O)c1cc(OC)no1 1565554776 ZPBWJEMDPDQRBW-RWMBFGLXSA-N 322.361 1.505 30 40 DDEB N#Cc1ccc(N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)nc1 40488120 GJATVIZXMAWKRF-QGZVFWFLSA-N 321.384 1.302 30 40 DDEB Nc1ncnc(N/N=C/c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-] 9087012 XUDXXYSYYBXDTI-PJQLUOCWSA-N 303.238 1.321 30 40 DDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)[C@@H]2CCOC2)CC1 84136915 OJFAGKGBHFPSID-GFCCVEGCSA-N 316.361 1.109 30 40 DDEB CCOc1ccc(/C=N\N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1 4795771 WVIICWILKCVGKW-LWHXSLQUSA-N 321.358 1.482 30 40 DDEB N#Cc1cccnc1N1CCCN(C(=O)C[C@H]2CCCO2)CC1 55742046 URQMUYYZZPEANH-OAHLLOKOSA-N 314.389 1.561 30 40 DDEB COc1ccc(-n2nc(C(=O)N(C)C)c(C)c(C#N)c2=O)cc1 1426324 KRYHOMFGRAJTCE-UHFFFAOYSA-N 312.329 1.123 30 40 DDEB N#C[C@@H](C(=O)c1ccc(N2CCCC2)nc1)C(=O)N1CCCC1 102293970 RKAMLSKSQMSBHO-AWEZNQCLSA-N 312.373 1.627 30 40 DDEB C=CCCOCC(=O)NC[C@H]1CN(Cc2ccccc2)CCO1 58130434 NLPJDRXDTQEUDR-KRWDZBQOSA-N 318.417 1.596 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCOC[C@H]1C 44915044 RXWMQTPPGOWDOM-GFCCVEGCSA-N 304.394 1.594 30 40 DDEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2Cl)C1=O 5806707 IGALDRDSAZIISM-UHFFFAOYSA-N 321.720 1.255 30 40 DDEB Cc1cc(C#N)ccc1S(=O)(=O)N[C@@H](CO)c1ccccc1 96483441 MJYVYUAPZLJJQS-HNNXBMFYSA-N 316.382 1.879 30 40 DDEB CCCN/C(N)=N/Cc1ccccc1CN1CCN(CC)CC1 71847234 ZKVHXTRMJCTQRN-UHFFFAOYSA-N 317.481 1.638 30 40 DDEB N#C[C@H](C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccn1 17949842 OXEJRFULCOMAIJ-AVGNSLFASA-N 311.341 1.433 30 40 DDEB Cn1c(C2=C(N)N(c3ccc(O)cc3)CC2=O)nc2ccccc21 8844129 ALQKOSKMHRRLKM-UHFFFAOYSA-N 320.352 1.996 30 40 DDEB C#CCNC(=O)N[C@@H](CC)[C@@H]1CN(Cc2ccccc2)CCO1 89942895 AGYDYSXYAKNXND-IRXDYDNUSA-N 315.417 1.598 30 40 DDEB Cc1ccc(C(=O)[C@H](C)[n+]2cc([N+](=O)[O-])n(CCO)c2C)cc1 27529727 HJKHTGNNLGSCOS-LBPRGKRZSA-N 318.353 1.737 30 40 DDEB N#CC1(NC(=O)c2cccnn2)CCN(Cc2ccccc2)CC1 528980408 YPDDFDRLQDKCEI-UHFFFAOYSA-N 321.384 1.765 30 40 DDEB CO[C@H]1C/C(=N\OC(C)=O)[C@H]2O[C@H](c3ccccc3)OC[C@@H]2O1 38796980 BGAFCJCUJAHMLP-RAERCXKKSA-N 321.329 1.781 30 40 DDEB Cc1ccc(S(=O)(=O)OC2CCN(CC(=O)O)CC2)cc1 79390431 PBOWLUSOSHWJLJ-UHFFFAOYSA-N 313.375 1.249 30 40 DDEB COC(=O)[C@H](C#N)[C@@](C#N)(C(=O)OC)[C@@H]1CCCCCC1=O 85409325 YXDVCPLEVGUDPU-ZETOZRRWSA-N 306.318 1.132 30 40 DDEB CN(C1CCN(c2ccc(C#N)cc2)CC1)S(=O)(=O)C1CC1 2086968387 PJIFIVNSUGIWFE-UHFFFAOYSA-N 319.430 1.951 30 40 DDEB Cc1cc(N2CCCC2)ccc1NC(=O)Cn1cnc(C#N)n1 12516402 RIBKUDQANIKJJK-UHFFFAOYSA-N 310.361 1.697 30 40 DDEB Cc1cnc(CN2CC[C@H](CNc3ncccc3C#N)C2)cn1 65519703 HIKSLHXIIKBYOG-CQSZACIVSA-N 308.389 1.986 30 40 DDEB CCN(CCCNc1nc2ccccn2c1C#N)S(C)(=O)=O 97082391 YJRGRPFQZXJVPT-UHFFFAOYSA-N 321.406 1.289 30 40 DDEB C=CCN1CC[C@@]2(CCCN(C(=O)c3cnccn3)C2)C1=O 96224136 CWFBOJIOLRESPG-MRXNPFEDSA-N 300.362 1.117 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(CC)cc2)[C@H]1S(C)(=O)=O 242687727 USVLZAOTLRBFIX-SQWLQELKSA-N 321.398 1.832 30 40 DDEB N#Cc1c(F)cccc1N1CCN(C(=O)COCC2CC2)CC1 298506789 JZXUKHWNGPJQHO-UHFFFAOYSA-N 317.364 1.773 30 40 DDEB CCCCNc1ccncc1S(=O)(=O)/N=C(\O)NC(C)C 19815541 PKPWQONQZUMHLK-UHFFFAOYSA-N 314.411 1.894 30 40 DDEB Cc1ccc(C#N)c(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)n1 1889099059 GXVQYSUMEJIOCD-CYBMUJFWSA-N 320.418 1.312 30 40 DDEB CCOc1ccc(S(=O)(=O)ON=C2C=CC(=O)C=C2)cc1 2685313 MZAOPMSOTIPXEO-UHFFFAOYSA-N 307.327 1.842 30 40 DDEB N#Cc1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1 3359263 HOUIRAFTHIMUSN-UHFFFAOYSA-N 316.342 1.850 30 40 DDEB biogenic CCOC(=O)[C@@H]1CCCN(CC(=O)NC2(C#N)CCCCC2)C1 32831188 SBEGORIQTUJZOY-CQSZACIVSA-N 321.421 1.604 30 40 DDEB COC1=C(OC)C(=O)C(C(=O)CCCCC(=O)O)=C(C)C1=O 1585381 NYCZXGXBAJEDRI-UHFFFAOYSA-N 310.302 1.173 30 40 DDEB CNNC1=NS(=O)(=O)c2cc(C#N)c(Cl)cc2S1 1638037 UFUUSIZLRXMOHN-UHFFFAOYSA-N 302.768 1.086 30 40 DDEB C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)/N=C1/NCCS1 54564424 IZRTZSSXUPNQGQ-SNVBAGLBSA-N 301.371 1.721 30 40 DDEB CCc1nnc(NC(=O)CSc2ncc(C#N)c(N)n2)s1 4126231 OZCLVRPTSOKSDW-UHFFFAOYSA-N 321.391 1.075 30 40 DDEB Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C#N)cc2)n1 6295186 HLFHJSDHOGQTTQ-UHFFFAOYSA-N 300.343 1.681 30 40 DDEB CCN1C(=O)C(=NNc2ccc(C#N)cc2)C(=O)N(CC)C1=O 103464430 JCKVPMQZFMUMEM-UHFFFAOYSA-N 313.317 1.157 30 40 DDEB CCC[C@H](C#N)NC(=O)c1nc(S(C)(=O)=O)n2ccccc12 65576628 PJGJCFYSVVJXHY-SNVBAGLBSA-N 320.374 1.160 30 40 DDEB CC(C)=C/C(C)=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 4948208 VJOOSAOVIIVDDH-NTEUORMPSA-N 312.351 1.996 30 40 DDEB CCC[C@H](C#N)NS(=O)(=O)c1cc(C(=O)OC)ccc1C 84739935 AWWKYXCDDZOSJS-GFCCVEGCSA-N 310.375 1.752 30 40 DDEB CN1/C(=N/C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 8991174 AIFLFAXCGLFJEE-FEXCLKTESA-N 316.448 1.294 30 40 DDEB CC(C)N1CCCC[C@@H]1C(=O)N1CCN(C2CC2)[C@H](C#N)C1 95401014 IQSHRGAKYYXLMN-HZPDHXFCSA-N 304.438 1.448 30 40 DDEB Cn1c(-c2ccccc2F)nnc1S(=O)(=O)CCCC#N 95997313 SJVFCKIZKDAULR-UHFFFAOYSA-N 308.338 1.699 30 40 DDEB O=C1CSC(=S)N1/N=C\c1ccc(N2CCOCC2)cc1 409349176 VHCAKIFSDDAUJR-DHDCSXOGSA-N 321.427 1.717 30 40 DDEB C=CCN1CC[C@@H]2OC[C@H](C(=O)NCc3cccnc3)C[C@@H]2C1 96042657 SYLGODRFJUJLGN-ZACQAIPSSA-N 315.417 1.611 30 40 DDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cnc(C)cn1 96041516 ABKHBUYSZLWQHY-RRFJBIMHSA-N 303.362 1.360 30 40 DDEB CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C\NCCO)C1=O 96797840 RJKNEAHJOAJKKW-PKNBQFBNSA-N 315.325 1.456 30 40 DDEB O/C(=N\c1nc2ccc(Br)cn2n1)Nc1cn[nH]c1 97376558 ACNATLIUDZGLSK-UHFFFAOYSA-N 322.126 1.873 30 40 DDEB O=S1(=O)C[C@@H](O)[C@@H](/N=C/c2ccc(Br)cc2)C1 5893923 DMNDQFYFQOPYNG-OXBHAOQXSA-N 318.192 1.026 30 40 DDEB N/C(=N\S(=O)(=O)c1ccccc1)Nc1nc2ccccc2o1 2476441 PXGMWSIGGNCUEI-UHFFFAOYSA-N 316.342 1.943 30 40 DDEB COc1cccc(NC(=O)[C@@H](C#N)C(=O)C[C@@H]2CCCO2)c1 103503691 GKOBAULASSFOKW-KBPBESRZSA-N 302.330 1.912 30 40 DDEB C[C@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)CN1CCOCC1 97144911 XEONTMCVMRXXNV-GFCCVEGCSA-N 304.350 1.847 30 40 DDEB N#CCN(C(=O)CCCc1nc2ccccc2c(=O)[nH]1)C1CC1 58377522 ZZNZOJJUGCNPIW-UHFFFAOYSA-N 310.357 1.760 30 40 DDEB C=CCNC(=O)Cn1nc(-c2ccccc2)c2c(C)onc2c1=O 65478310 PTXXHZQNCRQMBL-UHFFFAOYSA-N 324.340 1.662 30 40 DDEB Cn1c(N[C@H](c2ccccc2)C2CC2)c(C#N)c(=O)n(C)c1=O 14301226 RSSRNSRAPSGXCU-CQSZACIVSA-N 310.357 1.519 30 40 DDEB C#CCN(CC(=O)Nc1c(C)n[nH]c1C)Cc1cccc(C)n1 76089917 MLVMHLOZCKOWJW-UHFFFAOYSA-N 311.389 1.804 30 40 DDEB CNC(=O)[C@@H]1CC(=O)N/C(=N\N=C(/C)c2ccc(F)cc2)S1 13136030 BPBDECLSJLFPER-SXUYUPPPSA-N 322.365 1.273 30 40 DDEB N#CCN(C(=O)COc1ccccc1C(N)=O)c1ccccc1 23104329 OUCHHSQPYMAWJA-UHFFFAOYSA-N 309.325 1.721 30 40 DDEB COC(=O)c1ccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1 3333875 PCIJAHIZZCTVCY-SBJJXXPASA-N 314.293 1.701 30 40 DDEB CNC(=O)COc1ccc(CNCc2cccc(C#N)c2)cc1 48782147 NTLJPJHRVFYOIX-UHFFFAOYSA-N 309.369 1.973 30 40 DDEB N#C[C@@H](c1ccccc1)N1CCN(C(=O)N2CCOCC2)CC1 97052133 LCNXLWPIQWYXAW-INIZCTEOSA-N 314.389 1.321 30 40 DDEB Cc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)NC(=S)N=C1O 4671711 PWLLYXLSIPYUCK-UHFFFAOYSA-N 307.291 1.042 30 40 DDEB N#Cc1ccccc1CN1CCc2cc(S(N)(=O)=O)ccc21 27551597 HMTBQTYRWDEMSY-UHFFFAOYSA-N 313.382 1.768 30 40 DDEB CCOC[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O 218130020 KHXHUKHPWIFVJF-ILXRZTDVSA-N 323.370 1.472 30 40 DDEB COC(=O)C1=C(C)N/C(=N\C#N)N[C@H]1c1ccc(OC)cc1 72467767 KBNZAVAKXFJFBJ-ZDUSSCGKSA-N 300.318 1.213 30 40 DDEB C=CCOc1ccccc1C(=O)N[C@@H]1CCc2nnnn2CC1 567622342 JCIWFLGZBGVUCH-GFCCVEGCSA-N 313.361 1.373 30 40 DDEB N#Cc1ccc(CN[C@H]2CCCC[C@H]2n2cc(CO)nn2)s1 564751530 HFWZYZMWAKFBJK-LSDHHAIUSA-N 317.418 1.977 30 40 DDEB N#CC1(C(=O)N2CC[C@@]3(CC(=O)N(c4ccccn4)C3)C2)CC1 96239188 NSDBGJBYOAQXMR-MRXNPFEDSA-N 310.357 1.341 30 40 DDEB CCC(CC)(CNC(=O)c1cccc(C#N)c1)S(C)(=O)=O 96432859 NCHXKVRZQUYTBO-UHFFFAOYSA-N 308.403 1.891 30 40 DDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1cccc(Cl)c1 100157831 PISFUCYYRBHJCB-KWCYVHTRSA-N 314.732 1.529 30 40 DDEB N#Cc1c(F)cccc1NC[C@H]([C@H]1CCOC1)N1CCOCC1 48312448 POVWVIOSPMETDZ-SUMWQHHRSA-N 319.380 1.847 30 40 DDEB C=C(C)CN1CC[C@H](N(Cc2noc(C3CC3)n2)C(C)=O)C1 84670798 BAMUBTSEARKXJC-AWEZNQCLSA-N 304.394 1.946 30 40 DDEB C=CCN1CCOCC2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)C1 1565552860 ASZNACIUYNHKPS-ZSHCYNCHSA-N 320.433 1.006 30 40 DDEB COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccco2)c1 20573233 KBQQSUYDZFHLGV-ZROIWOOFSA-N 310.331 1.609 30 40 DDEB C#CCNC(=O)CNC(=O)c1ccc(F)c(Br)c1 79831458 ZDVFIZDOZNBTPQ-UHFFFAOYSA-N 313.126 1.067 30 40 DDEB C=CCNC(=O)CSCCN1C(=O)c2ccccc2C1=O 24065180 OQQFFTJMNGNGSR-UHFFFAOYSA-N 304.371 1.318 30 40 DDEB COCCCN/C(=N/[C@@H](C)[C@@H]1CCCO1)NCc1cccnc1 95350533 YZBXFEZFMJJCDO-HOCLYGCPSA-N 320.437 1.721 30 40 DDEB N#CC1(NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)CCCCCC1 84338960 SVMMTLFJYJEXDH-UHFFFAOYSA-N 318.333 1.489 30 40 DDEB COc1cc(OC)c(/C=N/NC(N)=S)cc1Br 8855146 JSMDSUAJJNISAI-WLRTZDKTSA-N 318.196 1.633 30 40 DDEB aggregator CCc1nnc2n1C[C@@H](CNc1nnc(C)c(C)c1C#N)CC2 72276452 KKPVUCVSRMJXEM-GFCCVEGCSA-N 311.393 1.794 30 40 DDEB N#Cc1cccc(CN(CC(=O)O)S(=O)(=O)c2ccoc2)c1 551913111 JVKWHRBLHQIRMN-UHFFFAOYSA-N 320.326 1.427 30 40 DDEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(=O)(=O)CC 218316297 RHAFMNRDZWGJTA-YCPHGPKFSA-N 321.398 1.969 30 40 DDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCO2 40116209 OLCRGRFVLMFBHJ-UHFFFAOYSA-N 314.363 1.450 30 40 DDEB Cn1cc([C@](C)(O)CNC(=O)/C=C/c2cccc(C#N)c2)cn1 80893131 VOQLQHCROIKLCI-DKRLNXSXSA-N 310.357 1.329 30 40 DDEB C=CCCS(=O)(=O)N1CCC[C@@H](c2nncn2C(C)C)C1 96500820 GLEALEQUHZDIKF-CYBMUJFWSA-N 312.439 1.944 30 40 DDEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(O)c1 12484667 JQSGFXOKFQECAT-CQSZACIVSA-N 305.330 1.713 30 40 DDEB N#CC1(NC(=O)CSc2nc(N)cc(N)n2)CCCCC1 4961387 DYUWCJYWDGXJOE-UHFFFAOYSA-N 306.395 1.076 30 40 DDEB Cc1ccc(C#N)c(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)n1 1889099060 GXVQYSUMEJIOCD-ZDUSSCGKSA-N 320.418 1.312 30 40 DDEB C[C@H]1CC[C@H](C(N)=O)CN1C(=O)COc1ccccc1C#N 53358002 VGLRTXLHDKPDTM-AAEUAGOBSA-N 301.346 1.049 30 40 DDEB COc1cc(OC)c(/C=N\NC(=N)N)cc1Br 33362291 CRRULHZNTCPCNU-RZNTYIFUSA-N 301.144 1.283 30 40 DDEB O=S1(=O)C=C[C@H](OS(=O)(=O)c2ccc(Cl)cc2)C1 2193978 LTYAKLOPQPOFTC-VIFPVBQESA-N 308.764 1.356 30 40 DDEB CCOC(=O)NC(=O)/C(C#N)=N/Nc1ccc(C(=O)OC)cc1 3265858 BJJSSNVWSKIIPH-WOJGMQOQSA-N 318.289 1.037 30 40 DDEB C=CCNC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1 8316849 MDKABTFXYBHUFC-OAHLLOKOSA-N 324.446 1.990 30 40 DDEB COc1cc(/C=N\NC2=NC(=O)CS2)cc(OC)c1OC 9189461 FTTJVOUPARAIBB-NSIKDUERSA-N 309.347 1.265 30 40 DDEB C[C@H](C#N)CN(C)C(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21 58208665 HUTKWSYTQBCSKM-CHWSQXEVSA-N 315.373 1.809 30 40 DDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C 101312127 RGVIGJYXPRYZRZ-QUFAOJHZSA-N 324.427 1.616 30 40 DDEB N#Cc1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1 9244977 KAJKPQAHWYSUAM-UHFFFAOYSA-N 304.309 1.907 30 40 DDEB COc1ccc(OC)c(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c1 5446907 UXUGLCSDHZRFCI-UBKPWBPPSA-N 318.293 1.430 30 40 DDEB N#CCNC(=O)COc1ccc([N+](=O)[O-])cc1C(F)(F)F 71888728 BDQQIPBTIGUOFP-UHFFFAOYSA-N 303.196 1.632 30 40 DDEB O=S1(=O)CC[C@H](/N=C/c2cc(Br)ccc2O)C1 18045435 MHBZGMZGHYDSBA-FYTLYHSASA-N 318.192 1.761 30 40 DDEB COC(=O)[C@H](O)C1CCN(c2ccc(C#N)c(Cl)c2)CC1 95431265 DGCQNZZMUVWGKU-CQSZACIVSA-N 308.765 1.962 30 40 DDEB Cc1c(Br)cccc1C(=O)ON1C(=O)CCC1=O 217888289 MZEXDSNFOVLMSK-UHFFFAOYSA-N 312.119 1.978 30 40 DDEB C=CCN1/C(=N\C(=O)CCCC)S[C@@H]2CS(=O)(=O)C[C@H]21 32504408 SMARLZILLCTOFS-DLUIAHABSA-N 316.448 1.460 30 40 DDEB Cc1cc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)no1 225546982 QHIWYBAZGUENES-UHFFFAOYSA-N 323.397 1.350 30 40 DDEB CN1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21 5659778 LLNPSEYXFKMOKA-MUZJZNNISA-N 317.344 1.862 30 40 DDEB CCc1ccc(S(=O)(=O)O[C@@H]2CCS(=O)(=O)C2)cc1 12175775 XLUIQDPFBYUSOF-LLVKDONJSA-N 304.389 1.141 30 40 DDEB CN1CCO[C@H]2CN(C(=O)Cc3ccc(C#N)cc3)CC[C@@H]2C1 1565546452 BNOZGQCXTQNGGY-SJORKVTESA-N 313.401 1.280 30 40 DDEB CC(C)c1n[nH]c([C@H]2CN(CCn3cc(C#N)cn3)CCO2)n1 78892742 QWZUGTIWCBJPOV-CYBMUJFWSA-N 315.381 1.070 30 40 DDEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1cccs1 100255115 GJDWWZRWWXBBOT-SCZZXKLOSA-N 322.346 1.548 30 40 DDEB C=CCNC(=O)[C@H](C)N1CCC(C(=O)NCc2ccco2)CC1 58369227 JMTMYMDGUHLMEO-ZDUSSCGKSA-N 319.405 1.299 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1 3535085 DIZLIZIIAILYSC-HNNXBMFYSA-N 319.317 1.806 30 40 DDEB CCOC(=O)/C=C/C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1 6011564 ROEQJLUCCWWZNS-AEZGRPFRSA-N 316.313 1.548 30 40 DDEB Cc1cnc(C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)cn1 6348981 GLFWFKFBTSSXLF-LBPRGKRZSA-N 316.361 1.673 30 40 DDEB C[C@H](N)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(C#N)c2)C1 70173691 ZEJUWAJBGVQKFZ-WDEREUQCSA-N 311.382 1.445 30 40 DDEB CCn1cc(C#N)c(=O)n(CCCc2nc3ccccc3o2)c1=O 69771096 BQHJSYHRXZKCFZ-UHFFFAOYSA-N 324.340 1.676 30 40 DDEB CC(=O)N1CCN(C/C(N)=N/OCc2ccc(Cl)cc2)CC1 69968161 LUBWEMGBDKWBKG-UHFFFAOYSA-N 324.812 1.293 30 40 DDEB C#CCOc1ccc(C(=O)N(CC(=O)OC)CC(C)C)cc1 95411608 SMATVRDXSMLVEB-UHFFFAOYSA-N 303.358 1.970 30 40 DDEB CS[C@@H]1C(C(=O)c2ccccc2)=C(CC(=O)O)C(=O)N1C 62716199 NZOFTCQMUJHOHG-OAHLLOKOSA-N 305.355 1.802 30 40 DDEB N#Cc1cccc(C(=O)N2C[C@H](OCC3CC3)[C@H]3COC[C@H]32)c1 96185037 IQURBRKROMOPCT-BBWFWOEESA-N 312.369 1.824 30 40 DDEB C[C@@H](Cn1ccnc1)NC(=O)NCc1cc(C#N)ccc1F 76066448 YOYKGAVZIJYPJM-NSHDSACASA-N 301.325 1.782 30 40 DDEB C=C(C)CN(CC)C(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 60624930 CXQWTNUJHXFXJV-IHRRRGAJSA-N 306.406 1.975 30 40 DDEB CCS(=O)(=O)C[C@H](C)N(C)c1snc(Cl)c1C#N 78256978 DKSKMTGJZBJPBM-ZETCQYMHSA-N 307.828 1.928 30 40 DDEB COc1ccc2c(c1)CCC[C@@H]2C/N=C(/N)N1CCOCC1 164310214 LMBSBMQTSNVDAE-CQSZACIVSA-N 303.406 1.762 30 40 DDEB O=C1COc2ccc(Cl)cc2N1C/C(O)=N/c1ncn[nH]1 23141023 XOGWZOKDISRJDM-UHFFFAOYSA-N 307.697 1.472 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)Cn1ncc2cc([N+](=O)[O-])ccc21 72271142 VSPWUCADUBVZFR-HNNXBMFYSA-N 315.333 1.999 30 40 DDEB CN(C)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1C#N 71814014 ULSPJFZEGOHFBI-ZDUSSCGKSA-N 301.346 1.016 30 40 DDEB CN(C)C(=NCc1cccc(NC(=O)[C@H]2CCCO2)c1)N(C)C 95948350 FOAMLUHUKMGVEG-OAHLLOKOSA-N 318.421 1.783 30 40 DDEB CCOC(=O)c1csc([C@@H](C#N)C(=O)NCc2ccco2)n1 89984917 PYCMJPSRVQIMKZ-JTQLQIEISA-N 319.342 1.836 30 40 DDEB N#CCc1ccc(NC(=O)c2ccc(S(N)(=O)=O)o2)cc1 40105440 FIEJEQXRYMHLRY-UHFFFAOYSA-N 305.315 1.245 30 40 DDEB C=CCN1/C(=N\C(=O)CCC)S[C@H]2CS(=O)(=O)C[C@H]21 96901144 XMTQMOBJTDTIHE-WWRYOJEZSA-N 302.421 1.070 30 40 DDEB C[C@H]1C[C@H](C)CN(C[C@@H](C)NS(=O)(=O)CCCC#N)C1 96470354 OJIPSSBNVRHKET-MELADBBJSA-N 301.456 1.576 30 40 DDEB N#Cc1cccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 3505718 WWFNTMMNKFWHJU-UHFFFAOYSA-N 312.329 1.361 30 40 DDEB CCOc1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3[nH]2)c(O)c1 6564707 NPXGCTARMZANFF-UBKPWBPPSA-N 314.305 1.197 30 40 DDEB O=C1OCCCN1[C@H](Cc1ccccc1)/C(O)=N/c1ncn[nH]1 95350195 TUFVAIMQLMWDBF-GFCCVEGCSA-N 315.333 1.846 30 40 DDEB Cc1cccc(OCC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1 10365789 VPKYYTSFMJCRCR-QGZVFWFLSA-N 318.373 1.972 30 40 DDEB N#CC1(NC(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)CCC1 58391558 SYIGCIQISGUBMO-UHFFFAOYSA-N 312.304 1.548 30 40 DDEB Cn1cc(S(=O)(=O)/N=C(\O)CCCOc2ccccc2)cn1 48648628 VJKDZKQJUMVIPE-UHFFFAOYSA-N 323.374 1.925 30 40 DDEB COc1ccc(OCC(=O)O/N=C(\N)c2cccnc2)cc1 4193329 VMCCDHBRITVOIS-UHFFFAOYSA-N 301.302 1.333 30 40 DDEB Cn1c(N2CCC[C@@H]2c2ccccc2)c(C#N)c(=O)n(C)c1=O 14162310 IHRMYHCCLATHTK-CQSZACIVSA-N 310.357 1.297 30 40 DDEB C#CCNC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 7479123 LURJOLPVZCBTSA-SNVBAGLBSA-N 315.398 1.332 30 40 DDEB N#Cc1cccc(C(=O)N[C@@H]2CCCN(c3cccnc3)C2=O)c1 97086405 SQMRERXMSPVMGV-MRXNPFEDSA-N 320.352 1.879 30 40 DDEB C#CCNC(=O)c1ccc(NCc2cccnc2OCC)nc1 72281391 RTEJNLPRWDEEKP-UHFFFAOYSA-N 310.357 1.850 30 40 DDEB CC[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C#N)c1 72300160 LVQAQTGYYNSELA-LSDHHAIUSA-N 319.430 1.806 30 40 DDEB N#Cc1ccnc(NC2CCN([C@@H]3CCOC3)CC2)c1[N+](=O)[O-] 89603445 IDGYWTNCSXGBOU-CYBMUJFWSA-N 317.349 1.527 30 40 DDEB N#Cc1ccc(CN2CCN(S(=O)(=O)C3CC3)CC2)c(F)c1 528604390 AMMLURXQFKDIJS-UHFFFAOYSA-N 323.393 1.307 30 40 DDEB COC(=O)c1ccccc1-c1ccc(/C=N/NC(N)=S)o1 574680 ZSIKYLDESPCPLX-LZYBPNLTSA-N 303.343 1.900 30 40 DDEB C=CCS(=O)(=O)N1CCC(c2nnc3n2CCCCC3)CC1 19016117 JPTHSUPRZHHWEE-UHFFFAOYSA-N 324.450 1.700 30 40 DDEB C=CCN1CCCC12CCN(C(=O)c1cccc(=O)n1C)CC2 2055830362 NLTSQUWKVZRNFR-UHFFFAOYSA-N 315.417 1.642 30 40 DDEB N#Cc1c(NC(=O)CCN2CCOCC2)sc2c1CCC2 22197692 KTQINSVIQVOBRM-UHFFFAOYSA-N 305.403 1.769 30 40 DDEB C#CCNS(=O)(=O)c1cccc(C(=O)OCC(F)(F)F)c1 78265904 NJHPHUAPQFWBRJ-UHFFFAOYSA-N 321.276 1.317 30 40 DDEB C=C1C[C@@H](OC(C)=O)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@@H]2[C@H]1C[C@H]1O[C@]21C 104154574 CZIGIXZHIBZWBA-SWYISZEFSA-N 306.358 1.849 30 40 DDEB COc1ccc(Cl)cc1NC(=O)CCn1cnc(C#N)n1 12812948 FUUZOBAMBFHVPZ-UHFFFAOYSA-N 305.725 1.841 30 40 DDEB NC(=O)C(=NNc1c(Cl)cc(Cl)cc1Cl)C(N)=O 4477540 QMBVJFREIILXFF-UHFFFAOYSA-N 309.540 1.385 30 40 DDEB C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCCOC2)c1 65553253 UDEACNHHVKMNNV-ZDUSSCGKSA-N 324.402 1.060 30 40 DDEB COC(=O)[C@@H]1C(=O)C=C(N2CCOCC2)C[C@@H]1c1ccccc1 4653584 LFLINBLWDSFKPO-WBVHZDCISA-N 315.369 1.748 30 40 DDEB N#Cc1ccc(F)c(CN2CCC[C@@H](N3CCNC3=O)C2)c1 71830557 SSLUYTHIZVQCJL-CQSZACIVSA-N 302.353 1.687 30 40 DDEB CC(C)[C@H](NCc1cc(C#N)ccc1F)C(=O)N1CCOCC1 95985481 PLZKQOMVMDRTHR-INIZCTEOSA-N 319.380 1.670 30 40 DDEB C#CCN(C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NC2CCCCC2)O1 30878865 JKVMEYNDYMRBMI-ULQDDVLXSA-N 322.449 1.299 30 40 DDEB biogenic,in-vitro COc1ccc(CC/N=C(\N)Nc2ccc([N+](=O)[O-])cn2)cc1 225233826 KXVXYEJMJBYLJW-UHFFFAOYSA-N 315.333 1.968 30 40 DDEB COCCCN(C)S(=O)(=O)c1ccc(Cl)cc1C#N 96427818 HRSYVPKWVAYAER-UHFFFAOYSA-N 302.783 1.869 30 40 DDEB CN(C)Cc1nn(C)c2c1CN(C(=O)c1cccc(C#N)c1)C2 96259072 SBXSEBZORQDBDV-UHFFFAOYSA-N 309.373 1.509 30 40 DDEB CN([C@H]1CCCN(c2ccc(C#N)cn2)C1)S(=O)(=O)C1CC1 2086889342 LXXYSRPMVKZWOM-ZDUSSCGKSA-N 320.418 1.346 30 40 DDEB C/N=C(/NCCCOC)NCc1cc(OC)c(O)c(OC)c1 95350531 XDGUVPQAWJIJPT-UHFFFAOYSA-N 311.382 1.111 30 40 DDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC(C(N)=O)CC1 43833081 CWGFVBRCFLROBT-NSHDSACASA-N 301.346 1.049 30 40 DDEB C[C@@H]1CN(C(=O)CCNC(=O)C2(C#N)CCCC2)C[C@@H](C)O1 58282426 DRNUGLFHXWKFSI-CHWSQXEVSA-N 307.394 1.212 30 40 DDEB CN(C)C(=O)CCN1CCN(c2oc(C3CC3)nc2C#N)CC1 29227803 UBIXKCSOKWPTAE-UHFFFAOYSA-N 317.393 1.024 30 40 DDEB Cn1c(Cl)cnc1CN1CCN(c2cc(C#N)ccn2)CC1 29446266 HJWHTGYSCPMENH-UHFFFAOYSA-N 316.796 1.662 30 40 DDEB CCn1c(=O)n(CC/C(O)=N/c2ncn[nH]2)c2ccccc21 23141373 IKAWAMMZYXISIP-UHFFFAOYSA-N 300.322 1.619 30 40 DDEB O=C(O)C[C@H]1C(=O)N2CCSC2=C1C(=O)c1ccc(F)cc1 62716478 VUFFXUHEPRQACZ-SNVBAGLBSA-N 321.329 1.900 30 40 DDEB O=C(NCCCNC1CCCCC1)c1ccc(/C=N/O)nc1 13123633 RLAVVRLPQNZIAN-UDWIEESQSA-N 304.394 1.932 30 40 DDEB CN(CC(C)(C)S(C)(=O)=O)c1ccc([N+](=O)[O-])c(C#N)c1 97145367 UIVIKBNGKGKISG-UHFFFAOYSA-N 311.363 1.726 30 40 DDEB CCOC(=O)c1nnsc1S/C(=N/c1ccccc1)NN 4477292 FAWBJJUTEMDKOS-UHFFFAOYSA-N 323.403 1.958 30 40 DDEB CCOC(=O)CN1CCCN(c2c(F)cc(C#N)cc2F)CC1 81004571 QVGHOTBJGJKZDA-UHFFFAOYSA-N 323.343 1.912 30 40 DDEB Cc1nc(CN2CCC[C@@H](N(C)c3ccc(C#N)cn3)C2)no1 71859524 PZXIOTWVDXTGBB-CQSZACIVSA-N 312.377 1.746 30 40 DDEB C#CCN1CCN(C[C@H](O)COc2cc(C)ccc2Cl)CC1 97373580 UFECWUVEZNSOIT-HNNXBMFYSA-N 322.836 1.639 30 40 DDEB C#CCn1cc(CN(C)Cc2cnc3nc(C)cc(C)n23)cn1 92039334 PUDRDZSLQJCVKC-UHFFFAOYSA-N 308.389 1.808 30 40 DDEB CN(C)CCCN(CCC#N)C(=O)c1cccc2c1OCO2 69811710 AAFRDURZPUZNFN-UHFFFAOYSA-N 303.362 1.723 30 40 DDEB CCn1nc(C)c(NC(=O)C(=O)NCC#Cc2ccccc2)c1C 95436808 HSEHYJRNPOTLGY-UHFFFAOYSA-N 324.384 1.626 30 40 DDEB CC(C)(C)OC(=O)N1CCN2/C(=N/CC(F)F)NC[C@H]2C1 97014105 JWZZXARQLIGSLI-VIFPVBQESA-N 304.341 1.132 30 40 DDEB CC/N=C(/NCc1noc(C)n1)N(C)Cc1cccc(OC)c1 88918971 YCHCGPGBFAQYAN-UHFFFAOYSA-N 317.393 1.984 30 40 DDEB C=CCNC(=O)[C@H](C)NC[C@@H]1CCO[C@@H]1c1cnn(CC)c1 89305908 WQTVQOGSBHACCN-YDHLFZDLSA-N 306.410 1.261 30 40 DDEB CCOC(=O)Cn1c(C)c(/C=N/NC(N)=S)c2ccccc21 408817953 XBGLJXMLVYLPEY-CAOOACKPSA-N 318.402 1.680 30 40 DDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)C1(C#N)C#N 218139948 NREXYFRLCSMCEL-OLZOCXBDSA-N 304.327 1.349 30 40 DDEB N#Cc1ncn(CC(=O)N[C@@H]2CC[C@H](c3cccc(F)c3)C2)n1 527026202 PWRJNLMKUXUJKG-GXTWGEPZSA-N 313.336 1.741 30 40 DDEB Cn1cc(C[C@@H]2[C@H](O)CCN2C(=O)c2cccc(C#N)c2)cn1 96069951 SHHFCDVJBJWXHZ-HZPDHXFCSA-N 310.357 1.110 30 40 DDEB COC(=O)[C@H](C)[C@H](C)S(=O)(=O)/N=C(/O)c1occc1C 330032098 IFUXOFCXTGLFFK-BDAKNGLRSA-N 303.336 1.420 30 40 DDEB N#Cc1ccc(NC(=O)NCCCN2CCC[C@@H]2C(N)=O)cc1 72271487 PDLUFXRPKRUVIK-CQSZACIVSA-N 315.377 1.020 30 40 DDEB C#CCNC(=O)CNC(=O)Nc1ccc(-c2csnn2)cc1 51643524 DOEQMSSTHYFKIS-UHFFFAOYSA-N 315.358 1.076 30 40 DDEB N#Cc1nc(-c2cccs2)oc1N[C@@H]1CCS(=O)(=O)C1 27562443 KHDAPIOADZGFQG-MRVPVSSYSA-N 309.372 1.874 30 40 DDEB NC(N)=Nc1nc(-c2ccc3c(c2)CCCC(=O)N3)cs1 30447098 XZJSYPONCIVMAE-UHFFFAOYSA-N 301.375 1.990 30 40 DDEB C[C@H](C1CC1)N(Cc1ccccc1)C(=O)Cn1cnc(C#N)n1 21914809 SMVSVNVQZQUZNZ-CYBMUJFWSA-N 309.373 1.977 30 40 DDEB N#Cc1c(F)cccc1NCCNC(=O)Cn1ccccc1=O 47332770 OYRKAHIQKYIFAE-UHFFFAOYSA-N 314.320 1.087 30 40 DDEB Cc1cnn(CCCNc2ccc(S(N)(=O)=O)cc2C#N)c1 78904470 GCOUALBDKZLREP-UHFFFAOYSA-N 319.390 1.213 30 40 DDEB CC(C)CN(CC(N)=O)CC(=O)N(C)C1(C#N)CCCCC1 44898731 BXNXIHLBAOLRGR-UHFFFAOYSA-N 308.426 1.115 30 40 DDEB C=CCNC(=O)[C@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O 113941316 FZYHXSDJDZRRLC-JTQLQIEISA-N 316.810 1.797 30 40 DDEB C[C@@H](O)CN1CCN(Cc2cn3ccccc3c2C#N)C[C@H]1C 71877529 BLAPBLSRFUDYNE-HUUCEWRRSA-N 312.417 1.698 30 40 DDEB CN(CC(=O)N1CCO[C@H]2CCCC[C@@H]21)c1ccc(C#N)cn1 71827065 GLHUFKIJVYGVMH-GJZGRUSLSA-N 314.389 1.559 30 40 DDEB C/N=C(\NCCOC)NCc1cccc(CN2CCCC2)c1 71804041 QJHKCWKWEREQDV-UHFFFAOYSA-N 304.438 1.594 30 40 DDEB Cc1c(N/N=C2\C=NC(=N)S2)c(=O)n(-c2ccccc2)n1C 18151860 NXTDNWQDJHBKBR-HBLJHXSTSA-N 314.374 1.962 30 40 DDEB N#Cc1ccc(OCCNC[C@H]2CCCN2c2cccnn2)cc1 72276697 COJAPIRRTRFXNJ-MRXNPFEDSA-N 323.400 1.986 30 40 DDEB OCCN(CC#Cc1ccc(Cl)cc1)CCN1CCOCC1 86168347 FIYWFIZJZZBTIC-UHFFFAOYSA-N 322.836 1.318 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O 218343678 KKMRIGFACIQRHE-MBNYWOFBSA-N 311.334 1.409 30 40 DDEB CC(C)CN1CC[C@H](C/N=C(/O)N2CC[C@](F)(CO)C2)C1 328694356 JYEIIKJJVZCJPW-UKRRQHHQSA-N 301.406 1.285 30 40 DDEB C=CCN1CC[C@H]2OCC[C@@]2(C(=O)NCCc2ccccn2)C1 96038832 AOMIFJYDKNAKQS-SJLPKXTDSA-N 315.417 1.407 30 40 DDEB Cc1cccc(OCC(=O)NCC#CCN2CCCCC2)c1 75164760 OMZZWTFXLMXJCF-UHFFFAOYSA-N 300.402 1.979 30 40 DDEB CCC(=O)C1=C(SC(=N)N)CC(C)(C)[C@@H](C(=O)OC)C1=O 5416824 XYNQSVXNCJFDSH-SNVBAGLBSA-N 312.391 1.634 30 40 DDEB COc1cc(OC)c([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC 828153 MFXMJFVKGRZDLI-HNNXBMFYSA-N 320.345 1.929 30 40 DDEB Cc1ccc(N2C[C@H](/C(O)=N/c3ncn[nH]3)CC2=O)cc1F 23140928 VQSVZXTUCXHVNK-SECBINFHSA-N 303.297 1.893 30 40 DDEB N#Cc1c(-c2ccccc2)nc(N2CCOCC2)c(C#N)c1N 96336626 MGIOARKQYHBYCB-UHFFFAOYSA-N 305.341 1.911 30 40 DDEB COc1cc(-c2nnn(CCCC#N)n2)cc(OC)c1OC 12418847 YWAIKCONFATEHU-UHFFFAOYSA-N 303.322 1.670 30 40 DDEB CC(C)C(=O)N1CCN(CCOc2cccc(C#N)c2)CC1 51261494 FSQDIPGNTLYTCG-UHFFFAOYSA-N 301.390 1.737 30 40 DDEB N#Cc1nc(-c2ccccc2)oc1N[C@H]1CCS(=O)(=O)C1 27061836 RZLNPXIUQHOXQK-NSHDSACASA-N 303.343 1.812 30 40 DDEB CC[C@@H]1CN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)CCO1 46355485 KAPUNJCICDBJPP-CYBMUJFWSA-N 317.389 1.433 30 40 DDEB C#CCN(CC(F)(F)F)S(=O)(=O)c1cnn(C(C)C)c1 96427760 UHEUTRHXKPATFK-UHFFFAOYSA-N 309.313 1.650 30 40 DDEB Cc1cc(C(=O)N[C@@H](C#N)[C@H]2CCOC2)nn1-c1ccccc1 69451882 WQUTVRUFQXTJAK-BBRMVZONSA-N 310.357 1.839 30 40 DDEB Cn1cc(C#N)c(NC(=O)[C@H]2CCCN(CC(F)(F)F)C2)n1 91924850 ZIKQHEGUOZPSOG-VIFPVBQESA-N 315.299 1.505 30 40 DDEB C#CCNC(=O)N1CCN([C@@H](C)c2ccccc2OC)CC1 69771346 DSCNSLVNJADXQX-AWEZNQCLSA-N 301.390 1.717 30 40 DDEB C=C(C)COCCNC(=O)N[C@H]1CCN(c2ncccc2F)C1 89914054 LYSHISQELLLWKZ-ZDUSSCGKSA-N 322.384 1.691 30 40 DDEB COc1cccc(C/N=C(\N)Nc2ccc([N+](=O)[O-])cn2)c1 225232988 DMAJPGVYLGXGPV-UHFFFAOYSA-N 301.306 1.925 30 40 DDEB N#Cc1cccc(C(=O)N2CC[C@H](O)[C@@H]2Cc2cccnc2)c1 96200455 KHMBVUJEDVVXCK-IRXDYDNUSA-N 307.353 1.771 30 40 DDEB O/C(=N\c1nnc(/N=C(\O)C(F)(F)F)nn1)C(F)(F)F 95116263 BUAAYRWSPIOOPP-UHFFFAOYSA-N 304.110 1.567 30 40 DDEB C#CC/N=C(\O)CN1CCN(C(=O)c2ccc(F)cc2)CC1 29660271 YRIFZRHYTAAFEQ-UHFFFAOYSA-N 303.337 1.173 30 40 DDEB C=CCN1C(=O)N/C(=C/c2ccc(N3CCOCC3)cc2)C1=O 479341 CRNGIHKHXYNTFG-NTCAYCPXSA-N 313.357 1.602 30 40 DDEB N#Cc1nc(NCc2ccc(S(N)(=O)=O)cc2)ccc1Cl 79016452 KXCZHWYMJGMJPE-UHFFFAOYSA-N 322.777 1.866 30 40 DDEB COC(=O)C[C@H]1CCCCN1CC(=O)NC1(C#N)CCCC1 54394774 DYSSTDUREAOVBY-CYBMUJFWSA-N 307.394 1.357 30 40 DDEB O=c1[nH]nc(N/N=C/c2ccccc2)n1/N=C/c1ccccc1 6514362 PCIMBJDKKMXNCX-JYFOCSDGSA-N 306.329 1.900 30 40 DDEB C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(Cl)s1 25572329 JOVMZQLGHSBKML-ZETCQYMHSA-N 324.793 1.844 30 40 DDEB C=CCN(CC(=O)NC(=O)NC)Cc1ccc(Cl)s1 57335851 LGQIXTKKEXUYRK-UHFFFAOYSA-N 301.799 1.845 30 40 DDEB N#Cc1ccc(NC(=O)CN2CCN(C(=O)C3CC3)CC2)cc1 12852164 WUDWDXVHGSSTCL-UHFFFAOYSA-N 312.373 1.051 30 40 DDEB C=CCc1ccccc1OC[C@H](O)CN1CCN(CC)CC1 22461758 DIJXJKVMOJRROR-QGZVFWFLSA-N 304.434 1.792 30 40 DDEB N#CC1(NC(=O)Cn2nnc3ccccc3c2=O)CCCCC1 5216719 UOKAVHMIOFMBBE-UHFFFAOYSA-N 311.345 1.134 30 40 DDEB C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)OC)cc2)C1=O 409137588 WBFDEXSHCVNPDI-UKTHLTGXSA-N 316.313 1.317 30 40 DDEB CC[C@H](CN/C(=N/C)NCc1noc(C)n1)Oc1ccccc1 88828678 NMSZUEIAFLQGTO-CYBMUJFWSA-N 317.393 1.901 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccccc1O 1529454232 KJCWSBVANYKPGB-QDTLHOOOSA-N 308.337 1.779 30 40 DDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccc(Cl)cc1 100162072 HHDQFQIBVZOABA-KWCYVHTRSA-N 314.732 1.529 30 40 DDEB O=[N+]([O-])CC(C[N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)F 4990720 PAESHGHUQXDFGZ-UHFFFAOYSA-N 302.102 1.989 30 40 DDEB CCS(=O)(=O)N1CCC(Nc2ccc(C#N)cc2F)CC1 58281210 GIMHCKYKAZMUQA-UHFFFAOYSA-N 311.382 1.923 30 40 DDEB COc1ccc(/N=C(\C)c2c(O)[nH]c(=O)sc2=O)cc1OC 105966041 NATLVPQQXIPZFS-VIZOYTHASA-N 322.342 1.660 30 40 DDEB CC(C)(CNc1cccc(F)c1C#N)N1CCS(=O)CC1 96418721 FTCVMCBPAZVOSG-UHFFFAOYSA-N 309.410 1.952 30 40 DDEB C=CCN1C(=O)N/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)C1=O 409131246 MQNGBPIPAQISOO-JXMROGBWSA-N 303.274 1.682 30 40 DDEB C=CCN1CCOC[C@]2(C1)CN(C(=O)c1ccsc1)CCO2 96229413 FOYRBAMYVPRGPV-INIZCTEOSA-N 322.430 1.478 30 40 DDEB Cc1cccc(S(=O)(=O)NC2(CC(=N)O)CCC2)c1C#N 332436535 KICYVQZANIJOIB-UHFFFAOYSA-N 307.375 1.993 30 40 DDEB C[C@@H](CN1CCCC1=O)NC(=O)NCc1cc(C#N)ccc1F 96440511 GMQMCXJMVNEFFN-NSHDSACASA-N 318.352 1.507 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(C#N)C(=O)O 242554638 MQSJZEFYMXXJQY-SCRDCRAPSA-N 309.343 1.190 30 40 DDEB CC1(C)NC(=O)N(CC(=O)NC2(C#N)CCCCCC2)C1=O 78722584 UWUPRZRPGGURRY-UHFFFAOYSA-N 306.366 1.050 30 40 DDEB Cc1cnc(N(C)[C@@H]2CCCN(c3nccc(C#N)n3)C2)nc1 1888856570 WWNLWYQQRFSFBE-CQSZACIVSA-N 309.377 1.552 30 40 DDEB COC(=O)[C@@H](C#N)[C@@H](C#N)c1cc(OC)c(OC)cc1[N+](=O)[O-] 1706043 ZDGKPCLVNRHIQD-UWVGGRQHSA-N 319.273 1.532 30 40 DDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1ccccc1)CCO2 107720785 AAFNACDCACMWOX-OAGGEKHMSA-N 323.414 1.810 30 40 DDEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 4083982 HRMOBNNFWZHTNJ-AWEZNQCLSA-N 316.313 1.772 30 40 DDEB O=[N+]([O-])c1ccc(N/N=C\c2cc([N+](=O)[O-])c(O)cc2O)nc1 408749687 ITHLVIQRJNORJV-RZNTYIFUSA-N 319.233 1.755 30 40 DDEB Cc1nnc2n1CCN(C(=O)[C@@H](C)Oc1ccc(C#N)cc1)C2 69451821 XIQWOWQVHHGCIH-LLVKDONJSA-N 311.345 1.268 30 40 DDEB CN1CCC(N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)CC1 95996866 OUCDIYPKXGRTSL-OCCSQVGLSA-N 308.426 1.429 30 40 DDEB Nn1cnnc1N/N=C/c1cc([N+](=O)[O-])cc(Cl)c1Cl 408719748 QGPKHXNHIXKLCM-QLKAYGNNSA-N 316.108 1.653 30 40 DDEB COC(=O)CC/C(=N\Nc1ccc(Cl)cc1N)C(=O)OC 16189765 AWRDFYXMHVVSKC-GZTJUZNOSA-N 313.741 1.816 30 40 DDEB CCOC[C@@H]1CN(C(=O)C2(C#N)CCCC2)Cc2cn(C)nc21 1614932692 LXVFHHVLIKTODM-AWEZNQCLSA-N 316.405 1.966 30 40 DDEB N#Cc1ccnc(N2C[C@H]3CN(c4ncccc4F)C[C@@H]3C2)n1 2086860243 HLYANKZSKZDUCN-VXGBXAGGSA-N 310.336 1.455 30 40 DDEB CC1(C)CC(=O)C(=CNc2cccc3c2C(=O)NC3=O)C(=O)C1 102727612 OOJADTNNYRSFES-UHFFFAOYSA-N 312.325 1.824 30 40 DDEB C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1 4944792 NWBVWABCCSAOHH-NSHDSACASA-N 312.329 1.391 30 40 DDEB C#CCN1CCC(C(=O)NCc2cn3ccc(C)cc3n2)CC1 58431573 SWNMEVVOTIQHDO-UHFFFAOYSA-N 310.401 1.604 30 40 DDEB C=CCNc1nc(C(=O)OCC(=O)N2CCCC2=O)cs1 3567934 SYGYGMOEQANIRA-UHFFFAOYSA-N 309.347 1.047 30 40 DDEB C=C(C)CN/C(N)=N/Cc1cccc(C(=O)N2CCCC2)c1 72272477 LVFPQJDUILIDMR-UHFFFAOYSA-N 300.406 1.903 30 40 DDEB N#Cc1ccc(CN2CCC3(CC2)NC(=O)[C@H]2CCCCN23)cc1 96429884 AOHSPMSSYDKYKC-QGZVFWFLSA-N 324.428 1.835 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)[C@@H]3C[C@@H]3c3ccco3)CC2)c1 71835228 OHVIOLKACGMQOV-LSDHHAIUSA-N 322.368 1.999 30 40 DDEB N#Cc1ccc(NCC(=O)NCCC(=O)NC2CCCC2)cc1 69432009 XIGNHOZGIRZJDF-UHFFFAOYSA-N 314.389 1.535 30 40 DDEB CC[C@H]1CN(CCOc2cccc(C#N)c2)CCN1C[C@@H](C)O 71864700 MOAOSJHPORIZHK-WBVHZDCISA-N 317.433 1.714 30 40 DDEB CC[C@@H](CNC(=O)COc1cccc(C#N)c1)N1CCCC1 69530859 YWVHZBNWNOBSFC-HNNXBMFYSA-N 301.390 1.928 30 40 DDEB C#CCCCOC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1 71913745 OZEOAWANAWKUBO-HIFRSBDPSA-N 303.362 1.286 30 40 DDEB N#Cc1ccc(OCCN2CCC[C@@H](Cn3cncn3)C2)cc1 69925080 JOETYJYWMYTWTC-MRXNPFEDSA-N 311.389 1.941 30 40 DDEB CCOC(=O)[C@H](C)OC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 72305089 AAHJOIJSMJIGSW-NSHDSACASA-N 320.345 1.291 30 40 DDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1ccc2c(c1)nnn2C 96482976 JJMOCCYAMREGIQ-CYBMUJFWSA-N 314.389 1.859 30 40 DDEB COC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cnc2[nH]1 381060280 KPPMYTATSZZLAJ-UHFFFAOYSA-N 302.139 1.649 30 40 DDEB CCc1c(C)ncnc1N1CCN(c2cccc(C#N)n2)CC1 1776009564 IYGRCHOSUWNOFU-UHFFFAOYSA-N 308.389 1.941 30 40 DDEB CS[C@H](C)C(=O)[C@@H](C#N)C(=O)Nc1ccc2c(c1)OCCO2 100819232 XIMFQXJTFWSOBF-MWLCHTKSSA-N 320.370 1.857 30 40 DDEB N/C(=N\c1c([N+](=O)[O-])cnc2ccccc12)N1CCOCC1 5422165 UUJSXEHRMRPYEX-UHFFFAOYSA-N 301.306 1.421 30 40 DDEB in-man C=CCN1CC[C@]2(CN(C(=O)C3(C#N)CCCC3)C[C@H]2C)C1=O 1614933716 YIKRJDCWESWZTD-RDTXWAMCSA-N 315.417 1.953 30 40 DDEB C=CCN1C(=O)CS/C1=N/S(=O)(=O)c1ccc(F)cc1 100895799 ATPSVJBDTQDPGG-WYMLVPIESA-N 314.363 1.632 30 40 DDEB NS(=O)(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1 131032 IJEQJCKQAKELNC-OQLLNIDSSA-N 305.315 1.993 30 40 DDEB in-vivo N#C[C@@H](C(=O)Cn1cnc2ccc(F)cc2c1=O)c1ccccn1 41481324 ZIOZOISVPUEIOD-CYBMUJFWSA-N 322.299 1.807 30 40 DDEB C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(F)c(F)c1 44893314 ZYZWZMHQLSARNM-QMMMGPOBSA-N 320.299 1.407 30 40 DDEB C=C(Br)COC(=O)c1cccc(-n2cnnn2)c1 60701798 BDSKPKAJFPEEES-UHFFFAOYSA-N 309.123 1.728 30 40 DDEB CCc1nnc(CN2CC[C@@H](CNc3ncccc3C#N)C2)o1 65496616 SBQXHKMMCQCQCZ-LBPRGKRZSA-N 312.377 1.833 30 40 DDEB Cc1cnc(C(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)cn1 6348983 GLFWFKFBTSSXLF-GFCCVEGCSA-N 316.361 1.673 30 40 DDEB COc1ccc(/C=C2\S/C(=N/C(C)=O)NC2=O)c(OC)c1 18255066 VBTDIVURDFYYCV-SDQBBNPISA-N 306.343 1.810 30 40 DDEB C=CCN1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 20445363 AREHHMRUUCSVOJ-YQUZWJGVSA-N 316.448 1.316 30 40 DDEB N#Cc1ccc(NC(=O)NC[C@@H](CO)Cc2ccccn2)cc1 96455477 PZDMBFMSNVEUNQ-AWEZNQCLSA-N 310.357 1.926 30 40 DDEB C=CCn1c2c(ccc1=O)C[C@H](NC(=O)[C@@H]1CCCO1)CC2 96189719 KYDSYOPVXROMHM-HIFRSBDPSA-N 302.374 1.187 30 40 DDEB CC1(C)C[C@@H]1C(=O)N1C[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1888844679 XZYKYMAUDCYPQE-RBSFLKMASA-N 310.401 1.894 30 40 DDEB CCOC(=O)Cn1nnc(-c2ccc3c(c2)OCO3)c1C#N 2571235 JQDSXDDHWKNWFV-UHFFFAOYSA-N 300.274 1.109 30 40 DDEB CNC(=O)NC(=O)[C@@H](C)Sc1nc(C)c(C)c(C)c1C#N 7059461 NRTBVJFYRGGHKQ-SNVBAGLBSA-N 306.391 1.815 30 40 DDEB N#Cc1cc([N+](=O)[O-])cn(C[C@@H]2OCCc3ccccc32)c1=O 71908491 UNFQCJDWUQSCHG-HNNXBMFYSA-N 311.297 1.942 30 40 DDEB CC(C)[C@@H](NCc1cc(C#N)ccc1F)C(=O)N1CCOCC1 95985482 PLZKQOMVMDRTHR-MRXNPFEDSA-N 319.380 1.670 30 40 DDEB C=CCOc1ccc(C(=O)NCC2(O)CCOCC2)cc1OC 76089245 FHTOVYINQAHEJU-UHFFFAOYSA-N 321.373 1.531 30 40 DDEB C=C(C)CNC(=O)NCCN1CCN(C(=O)C2CCCC2)CC1 195570746 VWZWIYANFXBDMO-UHFFFAOYSA-N 322.453 1.196 30 40 DDEB Cc1nc(CN2CCN(c3ccc(Cl)c(C#N)n3)CC2)no1 76063078 YIHBSSVVFXXXMJ-UHFFFAOYSA-N 318.768 1.620 30 40 DDEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 5516648 VSWNJJOOHCPGKU-FXPBBYGFSA-N 324.427 1.698 30 40 DDEB N#Cc1ccc(N2C[C@H]3CN(C(=O)c4ccccn4)C[C@H]3C2)nc1 1065954512 LISXJIGVHFYSMW-GASCZTMLSA-N 319.368 1.557 30 40 DDEB C=CCSC[C@@H](O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 100743242 TWYKPIVXXKBIHO-KFWWJZLASA-N 320.458 1.548 30 40 DDEB CN(c1ccccc1C(N)=O)S(=O)(=O)c1ccc(C#N)cc1 16098086 RZRWDYUKSQECCW-UHFFFAOYSA-N 315.354 1.482 30 40 DDEB N#CC1(C(=O)N2CCC[C@H](N3CCNC3=O)C2)CCCCC1 71841628 WXGZTSWSJKJCJW-ZDUSSCGKSA-N 304.394 1.477 30 40 DDEB COc1ccc(C2CC(=O)C(=C3NCCN3)C(=O)C2)cc1OC 20800731 RGKHDHIFAPIHHT-UHFFFAOYSA-N 316.357 1.124 30 40 DDEB C[C@H](O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 95433450 SVUKBRZVRGUAKO-SWLSCSKDSA-N 308.403 1.481 30 40 DDEB Cc1cc(NC(=O)Cc2noc(C)c2C#N)ccc1-n1cnnn1 95997750 IOJIIOBLCXMOHS-UHFFFAOYSA-N 323.316 1.320 30 40 DDEB C=CCS(=O)(=O)NC(=O)c1cccc(-c2noc(C)n2)c1 89718497 ABZUXGMOMXOQJV-UHFFFAOYSA-N 307.331 1.291 30 40 DDEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cscn1 96249959 IAVCJFCIQLJYAV-UBHSHLNASA-N 308.403 1.965 30 40 DDEB N#C[C@@H](C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1ccccn1 49456375 FFYNCTWNHALECI-TZMCWYRMSA-N 309.325 1.900 30 40 DDEB C#CCn1ccn(-c2ccc(Br)cc2)c(=O)c1=O 2087050536 URQNESQKVDVXIN-UHFFFAOYSA-N 305.131 1.395 30 40 DDEB CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/O)OCO2 100756903 DSHPENJJNQMOGW-LZYBPNLTSA-N 308.334 1.643 30 40 DDEB biogenic COc1ccc(/C=N/NC(N)=S)cc1Cn1cc(Cl)cn1 20606835 RRNJZCUMNMNVQQ-FZSIALSZSA-N 323.809 1.761 30 40 DDEB CCN1CCO[C@@H](C(=O)N[C@H](C#N)c2cccc(Cl)c2)C1 107147716 MIVSGKJIPUJRCX-ZIAGYGMSSA-N 307.781 1.742 30 40 DDEB N#CC1(NC(=O)CN2CCCN(C3CC3)CC2)CCCCCC1 61041252 YEVBZRMPGKSSMQ-UHFFFAOYSA-N 318.465 1.889 30 40 DDEB N#Cc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1 3425807 JXEIDPDKTSUOSX-UHFFFAOYSA-N 300.347 1.243 30 40 DDEB Cc1nnc(=O)[nH]c1N/N=C/c1ccccc1Br 3946831 HAGBVRRGTRXFEX-AWNIVKPZSA-N 308.139 1.682 30 40 DDEB CNC1=C(n2nc3ccccc3n2)C(=O)c2ccccc2C1=O 28294780 RFJXPXNPFDGJMD-UHFFFAOYSA-N 304.309 1.899 30 40 DDEB Cc1c([C@H](C)NC[C@@H](O)COc2ccc(C#N)cc2)cnn1C 65554447 PJLGDLDCPMMEPL-SWLSCSKDSA-N 314.389 1.691 30 40 DDEB CCOc1ccc([C@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1 55227804 PDTFYYAMXBIZON-NUEKZKHPSA-N 324.340 1.274 30 40 DDEB Cc1cc(C/N=C(/O)N2CCOC3(CCOCC3)C2)n(C)n1 328856159 CWYNYFPMCUZSOD-UHFFFAOYSA-N 308.382 1.024 30 40 DDEB COC(=O)c1cc(S(=O)(=O)Nc2ccc(C#N)cn2)cs1 390835714 VSXSTVPFWWGFKS-UHFFFAOYSA-N 323.355 1.602 30 40 DDEB C=CCNC(=O)NC(=O)CN1CCC[C@@H]1c1cccc(OC)c1 10226950 IEUBYMOVZSFLPG-OAHLLOKOSA-N 317.389 1.844 30 40 DDEB Cn1c(=O)n(CCCC#N)c(=O)c2ccc(C(F)(F)F)nc21 40543270 FEULRZMFRJQXSK-UHFFFAOYSA-N 312.251 1.418 30 40 DDEB COC(/N=C/c1c(C)nn(-c2ccccc2)c1O)(OC)OC 102105383 OJGQAFLTNUXZNY-MHWRWJLKSA-N 305.334 1.856 30 40 DDEB Cc1nc(OCC(=O)N2CCOCC2)c(C#N)c2c1CCCC2 12321653 HLLWIYXLRHUDCQ-UHFFFAOYSA-N 315.373 1.378 30 40 DDEB Cc1cc(F)cc2c(N3CCS(=O)(=O)CC3)c(C#N)cnc12 79060212 BVZGSEIRIJPCTM-UHFFFAOYSA-N 319.361 1.789 30 40 DDEB CCn1cc(C#N)c(=O)n(CCOc2ccc(Cl)cc2)c1=O 10851385 JVVHNTLLYVCYSD-UHFFFAOYSA-N 319.748 1.634 30 40 DDEB N#CC1(C(=O)NC[C@]2(N3CCOCC3)CCSC2)CCCC1 57210231 KHNPHTZUFQZRSW-MRXNPFEDSA-N 323.462 1.394 30 40 DDEB C[C@H](N)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F 103711475 ZRKPJHQGJFVBDR-VKHMYHEASA-N 302.165 1.621 30 40 DDEB COC(=O)COc1ccc(C(=O)/C=C/c2csnn2)cc1 58245824 ZBPJHCUEUZNWHW-QPJJXVBHSA-N 304.327 1.986 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)Cn1nc(-c2ccccc2)ccc1=O 58223738 XNYDDCXCNWONLK-AWEZNQCLSA-N 324.384 1.918 30 40 DDEB CC(C)(C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 9125653 QBLMCYUOIZPOPE-KRWDZBQOSA-N 313.357 1.940 30 40 DDEB CNC(=O)CN1CCC(Nc2ncc(C#N)cc2Cl)CC1 65542601 JHIAOKAPMRUIAM-UHFFFAOYSA-N 307.785 1.229 30 40 DDEB C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1Cc1nccn1C 69535530 OUHNFEGYIIJMGV-HNNXBMFYSA-N 309.417 1.998 30 40 DDEB N#Cc1ccsc1NC(=O)CCN[C@@H]1CCc2ncnn2C1 69745055 WVGGQVIMWJOZCZ-LLVKDONJSA-N 316.390 1.144 30 40 DDEB CN1/C(=N/C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 8991176 AIFLFAXCGLFJEE-ICBKXBRDSA-N 316.448 1.294 30 40 DDEB CCCCS(=O)(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 97052139 ZFAHWARVJRDESG-MRXNPFEDSA-N 321.446 1.999 30 40 DDEB COCCN/C(=N/Cc1cccs1)NC[C@H]1CCCCO1 75583051 IYICSCGCLPJJMR-CYBMUJFWSA-N 311.451 1.999 30 40 DDEB CS(=O)(=O)OC[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1 45796068 MCLAEDGVJJJUJS-NSHDSACASA-N 317.794 1.665 30 40 DDEB C#CCN(Cc1csc([C@H]2CCCO2)n1)S(C)(=O)=O 194640772 ICEHOUVIINIFCD-LLVKDONJSA-N 300.405 1.389 30 40 DDEB N#CC1(C(=O)N2CCc3c(CNc4ncccn4)n[nH]c3C2)CC1 96084122 BLCBJXXZBFQALP-UHFFFAOYSA-N 323.360 1.000 30 40 DDEB N/C(=N/OCC(=O)NCc1ccc(Cl)cc1)[C@@H]1CCOC1 75106476 ITODFAQRACKRLN-LLVKDONJSA-N 311.769 1.282 30 40 DDEB COc1cc([C@@H]2NC(=S)NC3=C2C(=O)CCC3)ccc1O 5670181 PMZFWGVYMIBDQK-AWEZNQCLSA-N 304.371 1.927 30 40 DDEB C=CCN1CCO[C@@H]2CCN(C(=O)c3ccc(C)nc3)CC[C@@H]21 2055746400 XRXAONPSEXVCHW-DLBZAZTESA-N 315.417 1.881 30 40 DDEB C=CCn1nnc(NC(=O)c2cc(OCC)cc(OCC)c2)n1 10010724 URNRVHNGLPQUKC-UHFFFAOYSA-N 317.349 1.909 30 40 DDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccco2)[C@H]1SC 62716311 OXMNKSQQANGKEH-CQSZACIVSA-N 309.343 1.785 30 40 DDEB Cn1cccc1/C=N/n1c(S)nnc1-c1[nH]nc2c1CCC2 6785992 VNGHHVVLYJBRNS-OVCLIPMQSA-N 313.390 1.666 30 40 DDEB C=CCNC(=O)NC(=O)CN(C)CCOc1cccc(C)c1 15100315 NIHNNUJPACTOCC-UHFFFAOYSA-N 305.378 1.317 30 40 DDEB C=CCNC(=O)NC(=O)COC(=O)Cc1c[nH]c2ccccc12 7782196 JEOJZNJPWPHOKV-UHFFFAOYSA-N 315.329 1.265 30 40 DDEB CC[C@@H](C)n1ncc2c(/C(O)=N/S(C)(=O)=O)cc(C)nc21 71892366 HUXXSQNITREYED-SECBINFHSA-N 310.379 1.975 30 40 DDEB CN(CC#N)S(=O)(=O)c1ccc(Br)c(F)c1 95939312 WLQHSNUNRLDUSD-UHFFFAOYSA-N 307.144 1.732 30 40 DDEB Cn1c(Sc2ncc(C(C)(C)C)o2)c(C#N)c(=O)n(C)c1=O 89725215 FFYCPSCVBHBGMY-UHFFFAOYSA-N 320.374 1.392 30 40 DDEB C[C@@H](CN/C(=N/C[C@@H]1CCCO1)N1CCCC1)Cn1cccn1 89895878 HDIHUFMHPBOURY-HOTGVXAUSA-N 319.453 1.740 30 40 DDEB Cc1cnc(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cn1 225487700 UAZUHPBDRVXQDQ-GFCCVEGCSA-N 324.344 1.130 30 40 DDEB CN1C(=O)C(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)cnc21 169810249 ZRMMDBCWOOMUCF-UHFFFAOYSA-N 302.183 1.635 30 40 DDEB in-vitro C=CCN1CCO[C@H]2CN(C(=O)CCc3ccc[nH]3)CC[C@@H]2C1 1565550672 DQURBIFSFPKRMG-WBVHZDCISA-N 317.433 1.683 30 40 DDEB COC(=O)[C@@H]1C(=O)C=C(N2CCOCC2)C[C@H]1c1ccccc1 112950 LFLINBLWDSFKPO-RDJZCZTQSA-N 315.369 1.748 30 40 DDEB C[C@@H]1CCCN(C(=O)COC(=O)COc2ccc(C#N)cc2)C1 3260016 WMSIRGFJDQZUHY-CYBMUJFWSA-N 316.357 1.739 30 40 DDEB CC(=O)SCC(=O)[C@H](C#N)c1nc2ccc(F)cc2c(=O)[nH]1 9452574 RJBMFHLAKHXHEF-JTQLQIEISA-N 319.317 1.518 30 40 DDEB COCC/N=C(/NCc1nncn1C)N[C@@H](C)CCC(C)C 80476644 PPEFHRGWZZIQCG-ZDUSSCGKSA-N 310.446 1.321 30 40 DDEB N#Cc1ccc(NC(=O)Cc2ccc(-n3cnnn3)cc2)nc1 71804212 CIXCQLXBVJGSIH-UHFFFAOYSA-N 305.301 1.110 30 40 DDEB CCCN(C(=O)Cc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 69534383 JDBJPJLGCKMDDA-HNNXBMFYSA-N 320.414 1.526 30 40 DDEB C/C(C[C@H]1C[C@H](COCC(C)C)OC1=O)=N\NC(N)=S 8830052 XKPAFYQXOQSFOP-ALNRQSLMSA-N 301.412 1.190 30 40 DDEB CC[C@@H]1CN(c2nnc(C)c(C)c2C#N)CCN1C[C@@H](C)O 72276337 QSORTSHQZKWJIH-BXUZGUMPSA-N 303.410 1.247 30 40 DDEB N#C[C@H](C(=O)CCNC(=O)OCC(F)(F)F)c1ccccn1 79334962 OSOFKWNFAURLDM-VIFPVBQESA-N 315.251 1.936 30 40 DDEB C=C(CSc1nnnn1-c1ccc(O)cc1)C(=O)OCC 70380898 RMRLOESYVBNWOS-UHFFFAOYSA-N 306.347 1.579 30 40 DDEB O=C(/N=C1/NCCS1)[C@@H]1CCCN1C(=O)C1CCCCC1 42195175 QLAOWHHIZHUFCT-LBPRGKRZSA-N 309.435 1.777 30 40 DDEB Cc1ccc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)s1 31457715 IMYGIVADUVIAKW-UHFFFAOYSA-N 315.354 1.469 30 40 DDEB Cc1nn(CC(=O)Nc2ccc(Cl)cn2)c(=O)c(C#N)c1C 32789055 RURWFHHOYWTVJU-UHFFFAOYSA-N 317.736 1.419 30 40 DDEB N#Cc1c[nH]c(C(=O)N[C@@H]2C[C@H]2c2ccc3c(c2)OCCO3)c1 95406962 DVJCJIQISXDONZ-QWHCGFSZSA-N 309.325 1.943 30 40 DDEB Cn1c(N[C@@H]2CCCc3ccccc32)c(C#N)c(=O)n(C)c1=O 44893266 YALSPADPJGPODQ-CQSZACIVSA-N 310.357 1.445 30 40 DDEB Cc1ccc(-c2ccc(=O)n(CC(=O)N(C)CCC#N)n2)s1 58223319 BUDIPSCTZOCJIV-UHFFFAOYSA-N 316.386 1.652 30 40 DDEB C=CCNC(=O)NC(C)(C)C(=O)NCCOc1cccc(F)c1 48310581 ZUCWUMDRSYTEDM-UHFFFAOYSA-N 323.368 1.585 30 40 DDEB C=C(C)CN1C(=O)[C@@H](C)S/C1=N/N=C1\SCC(=O)N1C 61701323 ZCGOKVIQOLSNEM-DDBLDYOVSA-N 312.420 1.359 30 40 DDEB Cc1ccccc1-n1nc(/C(O)=N/S(C)(=O)=O)c2c1CCC2 65484559 CDEAFJZTMCHWPI-UHFFFAOYSA-N 319.386 1.934 30 40 DDEB C/N=C1/S/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1C 4535320 VISXSUREQUFGII-HEGPDBOCSA-N 321.314 1.855 30 40 DDEB Cc1cc(NC(=O)CCNC(=O)C(C)(C)C)n(CCC#N)n1 68219122 XXYXHWWZNFVLSH-UHFFFAOYSA-N 305.382 1.596 30 40 DDEB N#Cc1ccc(F)c(CN2CCC[C@H](N3CCNC3=O)C2)c1 71830556 SSLUYTHIZVQCJL-AWEZNQCLSA-N 302.353 1.687 30 40 DDEB COc1cc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 16742622 MTUALHLSMGIVBV-OXFWXOROSA-N 313.375 1.318 30 40 DDEB N#Cc1cccc(OCCN2CCN(C[C@H]3CCCO3)CC2)c1 69452821 CKKBRVLWSGSSBO-GOSISDBHSA-N 315.417 1.734 30 40 DDEB CC(C)c1nccn1CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1 97053379 VJECKAUWTFSWGD-HNNXBMFYSA-N 317.437 1.699 30 40 DDEB N#Cc1cccnc1NC[C@@H]1CCN(CCC(=O)NC2CC2)C1 65531009 YKYMJMDJBDMVCW-ZDUSSCGKSA-N 313.405 1.356 30 40 DDEB C[C@H]1CN(c2cccc(OCc3ccc(C#N)cn3)n2)CCN1 2362797667 QZCFLBPHTZZLIP-ZDUSSCGKSA-N 309.373 1.725 30 40 DDEB N#Cc1ncccc1N1CCC[C@@H](C(=O)N2CCOCC2)C1 376925909 GPECTGYSIONSFX-CYBMUJFWSA-N 300.362 1.028 30 40 DDEB N#Cc1csc(CN2CCN(C(=O)N3CCOCC3)CC2)c1 97032590 IZZLQELYHLHBAV-UHFFFAOYSA-N 320.418 1.190 30 40 DDEB Cc1cc(F)cc2c(N3CC[C@H](O)[C@@H](CO)C3)c(C#N)cnc12 517711058 UPUQBBSELJMVEX-DOMZBBRYSA-N 315.348 1.734 30 40 DDEB CNC(=O)[C@@H]1CC(=O)N/C(=N/N=C(/C)c2cccs2)S1 13424210 CJDMJDXOYZCSEE-KLLFSAEGSA-N 310.404 1.196 30 40 DDEB N#Cc1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)ccn1 1889101171 GDXRXBBNAYJWKE-UHFFFAOYSA-N 306.391 1.004 30 40 DDEB COc1ccc(CCNC(=O)C(=O)Nc2ccccc2C#N)cc1 4583639 FRZRFBCUQHJOGQ-UHFFFAOYSA-N 323.352 1.864 30 40 DDEB Cn1c(NCCc2ccc(Cl)s2)c(C#N)c(=O)n(C)c1=O 40555552 RETCBESZJHSAOL-UHFFFAOYSA-N 324.793 1.325 30 40 DDEB COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@H](C)[C@H]1O 6175844 OEGMNTPJRJBUIK-ARSJJCECSA-N 304.298 1.245 30 40 DDEB CSC/C(O)=N/S(=O)(=O)c1ccc(NC(C)=O)cc1 48419965 RJHYQAQAFRPMPF-UHFFFAOYSA-N 302.377 1.653 30 40 DDEB Cc1ccn(CC(=O)Nc2ccccc2[N+](=O)[O-])c(=O)c1C#N 97141183 NOKTZLWJJHMEOC-UHFFFAOYSA-N 312.285 1.575 30 40 DDEB CN1CCc2c(C#N)c(NC[C@H]3CCCO3)n3cnnc3c2C1 13689221 XRMDOTRLSSGWPY-LLVKDONJSA-N 312.377 1.180 30 40 DDEB CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12 6018862 QONYNSMAVSRIRD-UPQAZBFISA-N 304.342 1.961 30 40 DDEB biogenic,in-vitro C=CCNC(=O)NC[C@@H](O)COc1ccc(C(F)(F)F)cc1 66326907 HCXJWKDRXHSUFA-LLVKDONJSA-N 318.295 1.930 30 40 DDEB CCCc1cc(=O)[nH]c(SCC(=O)NC2(C#N)CCCC2)n1 16049935 ITLDMORRWWLZED-UHFFFAOYSA-N 320.418 1.767 30 40 DDEB Cc1cccnc1CNS(=O)(=O)c1ccc(F)c(C#N)c1 69625843 HTIONWLJVLBJLF-UHFFFAOYSA-N 305.334 1.879 30 40 DDEB C=C(Br)CN1C(=O)N[C@](C)(c2ccccn2)C1=O 69743755 BJDNCDTYBSOLJZ-GFCCVEGCSA-N 310.151 1.757 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N(C)C[C@@H](O)C(F)(F)F 182503069 HEXLBWJAQGDIOX-LLVKDONJSA-N 322.308 1.410 30 40 DDEB C[C@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)NCC#Cc1ccccc1 77341831 NIHHUVXFMXHMQA-UONOGXRCSA-N 320.414 1.255 30 40 DDEB Cc1ncc(/C(O)=N/C[C@H](C)c2nncn2C)c(C2CC2)n1 329816608 FACYQRMFKGTAPB-VIFPVBQESA-N 300.366 1.899 30 40 DDEB COC(=O)c1ccc(/N=C(\N)Nc2ncccc2[N+](=O)[O-])cc1 225243282 YOVBCNMKSKUICQ-UHFFFAOYSA-N 315.289 1.835 30 40 DDEB C=CCO[C@H]1CCN(C(=O)[C@H]2CCCO2)[C@H]1Cc1cnn(C)c1 96200682 MKIJZQIRJMCCMY-HRCADAONSA-N 319.405 1.314 30 40 DDEB N#Cc1nc(N[C@@H]2CCCN(C(N)=O)C2)ccc1C(F)(F)F 252499281 RYFOATMGZZQSQK-MRVPVSSYSA-N 313.283 1.927 30 40 DDEB CN(C)c1nccc(N2CCN(c3cccc(C#N)n3)CC2)n1 301373426 UYYFFKMHRDFVJP-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB N#Cc1ccc(N2CCCN(c3ncnc4[nH]cnc34)CC2)cc1 52189407 VZXLKCXGTYDYPH-UHFFFAOYSA-N 319.372 1.941 30 40 DDEB C=CCNC(=O)[C@@H](C)SCc1nnnn1-c1ccccc1 32772112 DCPXZUHUIRICFG-LLVKDONJSA-N 303.391 1.586 30 40 DDEB Cc1nc([C@H]2CCCN2CC(=O)N(CCC#N)CCC#N)no1 78724135 FNFSSHBEOHCBIT-CYBMUJFWSA-N 316.365 1.171 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)[C@H](C)Oc1ccccc1C(F)(F)F 102767370 ZMFPCGWJAZLGNR-DTWKUNHWSA-N 314.263 1.928 30 40 DDEB CCN1C(C(C)=O)=C(OC(C)=O)c2ccccc2S1(=O)=O 13624773 HPOUBIWBCNYAOG-UHFFFAOYSA-N 309.343 1.532 30 40 DDEB COc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2C#N)n1 4999547 UBZDCZNHCVFJIZ-UHFFFAOYSA-N 316.342 1.381 30 40 DDEB Cc1cc(C)n(C[C@@H]2CCCN2CC(=O)N(C)CCC#N)n1 70003747 YGXKVZNVTKZCOP-HNNXBMFYSA-N 303.410 1.336 30 40 DDEB N#Cc1ccc(S(=O)(=O)N[C@H]2CCO[C@]3(CCOC3)C2)cc1 95457695 FTHKVBKSWKCOLL-DZGCQCFKSA-N 322.386 1.175 30 40 DDEB CSc1ccc(N(C)CCCc2n[nH]c(N)c2C#N)nn1 97011917 OBTDRAKAHHPAMO-UHFFFAOYSA-N 303.395 1.444 30 40 DDEB Cc1ccn(Cc2cc(=O)n3c(C)csc3n2)c(=O)c1C#N 97114964 LSLLNIBDZGCQIR-UHFFFAOYSA-N 312.354 1.455 30 40 DDEB N#CCCCn1nnc([C@H](NC(=O)c2ccccc2)C2CC2)n1 96410937 IQUUMBFLDKFWJD-CQSZACIVSA-N 310.361 1.858 30 40 DDEB C/N=C(/NCCc1ccco1)NCc1cccc(N(C)C)n1 96484683 QSFGTJQRALFMDF-UHFFFAOYSA-N 301.394 1.648 30 40 DDEB COCCN1C(=O)[C@H](CC(=O)OC)S/C1=N\c1ccccc1 16956717 JGJOCERCTWNTJJ-SUQMRRJOSA-N 322.386 1.828 30 40 DDEB CN(C)c1ccnc(N2CCN(c3cccnc3C#N)CC2)n1 1889108546 KFFTWNUGGWNEPU-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB C=CCN1CCO[C@H]2CN(C(=O)C3(C#N)CCCC3)CC[C@@H]2C1 1565552579 NVKABSFDDXVZMF-CVEARBPZSA-N 317.433 1.806 30 40 DDEB C[C@H]1CO[C@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccccc4F)[C@@]23C#N)O1 19932137 LHUVWCBNHUXZJD-JFWKYZJOSA-N 312.304 1.403 30 40 DDEB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)c1ccc(C#N)cn1 40497817 GUSGJZZJDAFARI-LLVKDONJSA-N 316.386 1.798 30 40 DDEB C[C@@](C#N)(NC(=O)CN[C@@](C)(CO)C1CCCCC1)C1CC1 77656925 ZWJKMXJNEJDHDD-IRXDYDNUSA-N 307.438 1.716 30 40 DDEB CCCOc1ccc(-c2c(C#N)c(N)n(N)c(=O)c2C#N)cc1 1922730 MJUJTSXBFNDLPG-UHFFFAOYSA-N 309.329 1.343 30 40 DDEB N/C(=N/C[C@@H]1CCCO1)NC[C@@H](c1ccco1)N1CCCCC1 58162943 NJZDVKRTMBPIQL-GJZGRUSLSA-N 320.437 1.890 30 40 DDEB Cc1cc(C)c(C#N)c(N2CCC[C@H](NS(C)(=O)=O)C2)n1 97103062 FAMCUJXTZGLUEN-LBPRGKRZSA-N 308.407 1.088 30 40 DDEB Cc1ccccc1S(=O)(=O)/N=C(\O)CCCNC(=O)C1CC1 48426109 DZAJZGNEGDOUHU-UHFFFAOYSA-N 324.402 1.947 30 40 DDEB CN(C)c1cc(CNS(=O)(=O)c2cccc(C#N)c2)ccn1 65412713 AQAAKJLGDDRERF-UHFFFAOYSA-N 316.386 1.498 30 40 DDEB CN1C(=O)C(=[N+]=[N-])/C(=N/N=C(/c2ccccc2)C2CC2)N(C)C1=O 4812172 ALIFADAZEXSZNG-LUPFXAGCSA-N 324.344 1.394 30 40 DDEB CCO[C@H]1CCCN(C(=O)CN(C)c2ccc(C#N)cn2)C1 71827152 VOZWYRDWMCJLEX-AWEZNQCLSA-N 302.378 1.417 30 40 DDEB N#Cc1ccc(C(=O)Nc2c[nH]cc(Br)c2=O)nc1 89990762 GTBJSQGOTXLNKO-UHFFFAOYSA-N 319.118 1.656 30 40 DDEB C#CCN(C)Cc1nc(C2(O)CCN(C(C)C)CC2)cs1 225470038 ZOTCQUKLTKPQQJ-UHFFFAOYSA-N 307.463 1.900 30 40 DDEB biogenic,in-vitro C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)c1ccnnc1)C2 96229996 XEPWMLYCLZLUIY-KRWDZBQOSA-N 314.389 1.650 30 40 DDEB Cc1noc([C@@H]2COCCN2Cc2ccc(F)c(C#N)c2)n1 97096332 RAILUCKUMSPVRN-AWEZNQCLSA-N 302.309 1.962 30 40 DDEB CO[C@]1(C)[C@H](O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)[C@H]1O 35270649 BYGXUUOADNRIED-BRWVUGGUSA-N 322.357 1.371 30 40 DDEB biogenic,in-vitro CCC1(CC)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O 4308303 TWYGVRJZISKXSO-UHFFFAOYSA-N 314.345 1.607 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(F)c3)[C@]12C#N 100157861 UJXFATCZGXBJMK-BNOWGMLFSA-N 300.293 1.260 30 40 DDEB C=C(C)COC(=O)[C@@H]1[C@@H](C(=O)OCC(=C)C)[C@@H]2C[C@@H]1[C@H]1O[C@H]21 100474556 JVQSWWZEHAXPGO-GXYBRJDSSA-N 306.358 1.875 30 40 DDEB Cc1c([C@H](C)NS(=O)(=O)c2cccc(C#N)c2)cnn1C 26829663 DRWZTMLMEIQHNW-JTQLQIEISA-N 304.375 1.640 30 40 DDEB N#CCCNS(=O)(=O)c1cccc(C(=O)N2CCCC2)c1 12789654 MVNNDQYEARGPEY-UHFFFAOYSA-N 307.375 1.115 30 40 DDEB Cc1nn(C[C@@H](O)COc2ccc(C#N)cc2)c(=O)c(C#N)c1C 27577636 MEUSJONUIRFIDT-CQSZACIVSA-N 324.340 1.043 30 40 DDEB C#CCN(C[C@@H]1CCCO1)C(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 72295101 QGKNYFGBFKAELT-YJNKXOJESA-N 306.406 1.624 30 40 DDEB N#Cc1ccc(N2CCCN(C(=O)[C@@H]3COCCO3)CC2)cc1 46848176 DZXPHRKWNILRBV-INIZCTEOSA-N 315.373 1.012 30 40 DDEB CC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)[C@H]2C[C@H]2C)cc1 48491744 YAFZUUIKUWDDPQ-RNCFNFMXSA-N 310.375 1.624 30 40 DDEB Cc1[nH]nc(NS(=O)(=O)c2ccc(CC#N)cc2)c1C#N 97114311 AKFWSLPAYKGPSB-UHFFFAOYSA-N 301.331 1.457 30 40 DDEB Cc1nn(Cc2nc(-c3cccs3)no2)c(=O)c(C#N)c1C 8251575 QEEOTTHYOASYIR-UHFFFAOYSA-N 313.342 1.892 30 40 DDEB O=C(/N=C1\NCCS1)[C@@H]1CSCN1C(=O)C1CCCC1 69926941 NRZPFUGRSHGGFI-JTQLQIEISA-N 313.448 1.297 30 40 DDEB CC(C)n1ncnc1CN1CCN(c2ccc(C#N)nc2)CC1 225773374 FPFWRQANMNCOON-UHFFFAOYSA-N 311.393 1.448 30 40 DDEB COCC/N=C/c1c(NCCOC)nc2ccc(C)cn2c1=O 96517691 OVTKUHQFZOHWAZ-LICLKQGHSA-N 318.377 1.127 30 40 DDEB CC(C)C(=O)NCCCNC(=O)NCC#Cc1ccccc1 96484943 RWUYFSBAWNPZJH-UHFFFAOYSA-N 301.390 1.500 30 40 DDEB CN1N=C(C(=O)OCC#Cc2ccc(Cl)cc2)CCC1=O 96453073 GSHPHACDUYZFHK-UHFFFAOYSA-N 304.733 1.843 30 40 DDEB CN(C)S(=O)(=O)c1ccccc1CNc1ncccc1C#N 22137833 LEDHWAFYHZXOCM-UHFFFAOYSA-N 316.386 1.816 30 40 DDEB C=CCn1c(SCCC(=O)NC(N)=O)nc2ccccc21 54357743 AJDUYGMDXYHUQY-UHFFFAOYSA-N 304.375 1.899 30 40 DDEB CC(=O)OC[C@H]1O[C@@H](c2ccccc2)C/C(=N\O)[C@H]1OC(C)=O 104230660 DANCIJGQPXXCDT-NPTRDNGASA-N 321.329 1.842 30 40 DDEB C=CCO[C@H](C)C(=O)N1CCS(=O)(=O)C[C@@H]1c1ccccc1 72288501 KADNDEKLNUWVNX-UKRRQHHQSA-N 323.414 1.576 30 40 DDEB CCOc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1OCC 4368058 DIPPYWANCRMHCB-CXUHLZMHSA-N 317.349 1.717 30 40 DDEB Cn1nnnc1SCC(=O)Nc1cc(Cl)ccc1C#N 6627782 KRWCBXBNYVDQCX-UHFFFAOYSA-N 308.754 1.466 30 40 DDEB O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)/N=C/c2ccccc2O)cc1 8995854 UHOLCZYARRVRMM-ZONPDTDCSA-N 316.313 1.814 30 40 DDEB N#Cc1ccc(CN2CCC[C@H](C(=O)N3CCOCC3)C2)cc1 9980692 JKWLPENBAMCACI-KRWDZBQOSA-N 313.401 1.629 30 40 DDEB C=CCNC(=O)[C@@H]1CCC(=O)N1Cc1ccc2c(c1)OCO2 223363793 WFASFNSDUPMUIN-LBPRGKRZSA-N 302.330 1.209 30 40 DDEB CC1=CC(=O)/C(=C\Nc2ccc3c(c2)n(C)c(=O)n3C)C(=O)O1 1547200854 LLKPASDJPOTVIR-DHZHZOJOSA-N 313.313 1.203 30 40 DDEB CCCCn1c(N)c(N(CCC#N)CC(C)C)c(=O)[nH]c1=O 6949232 BJWFTFDAHUOAFG-UHFFFAOYSA-N 307.398 1.295 30 40 DDEB C=CCN1CCC[C@]12CCCN(C(=O)Cc1nc(C)no1)C2 1614934582 QSTHYJUEXNNCQR-INIZCTEOSA-N 304.394 1.564 30 40 DDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1OC 18269747 DYWGMTRFOZQPPE-CQSZACIVSA-N 305.330 1.626 30 40 DDEB biogenic C/C(=N\NS(=O)(=O)c1ccccc1)c1c(O)cc(C)oc1=O 101160202 YJQXWEFAFXLFGT-XNTDXEJSSA-N 322.342 1.356 30 40 DDEB COc1ccc(C(=O)N(CC#N)CC#N)cc1Br 38068294 NIDXNIVHFMGFKD-UHFFFAOYSA-N 308.135 1.947 30 40 DDEB N#Cc1ncn(CCC(=O)Nc2sc3c(c2C#N)CCC3)n1 14144582 FWVSPYXKJPMXOO-UHFFFAOYSA-N 312.358 1.600 30 40 DDEB N#Cc1ccc(OCCN2CCO[C@H](Cn3cccn3)C2)cc1 69392226 BWMSGUGJJJXJRF-KRWDZBQOSA-N 312.373 1.535 30 40 DDEB C[C@H](Cn1cccn1)NCC(=O)N(C)C1(C#N)CCCCC1 69382670 QOZDVLFPYQKTKX-CQSZACIVSA-N 303.410 1.546 30 40 DDEB N#Cc1ccc(CN2CCO[C@H](Cn3cccn3)C2)c(F)c1 69391746 VJORPDSRHSHROF-HNNXBMFYSA-N 300.337 1.795 30 40 DDEB CCOC(=O)C1=C(C)NC(=NC#N)N[C@@H]1c1ccc([N+](=O)[O-])o1 408730832 JBJIZMSEDQZNDQ-LLVKDONJSA-N 319.277 1.096 30 40 DDEB C[C@H]1CN(c2ccc(C#N)cn2)CCN1c1ccc(C#N)cn1 69780066 NZIRNCNFNGBROC-ZDUSSCGKSA-N 304.357 1.935 30 40 DDEB C=CCN(CC1CCCCC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 69842552 COEMIFWLSDPLJE-CQSZACIVSA-N 314.451 1.951 30 40 DDEB CN(C)[C@H](CNC(=O)CN1CCC(C#N)CC1)c1ccccc1 97141139 YADCKYIRKSLELB-QGZVFWFLSA-N 314.433 1.641 30 40 DDEB N#C[C@@H](c1ccccc1)N1CCN(C(=O)c2cncc(O)c2)CC1 97143487 TYNKKYHKHSFSJT-KRWDZBQOSA-N 322.368 1.810 30 40 DDEB CCOc1cc([C@@H]2NC(=NC#N)NC(C)=C2C(C)=O)ccc1O 408731831 QDTIOYZAUVXLPZ-HNNXBMFYSA-N 314.345 1.725 30 40 DDEB Cn1ncc2c(NNC3=CC(=O)c4ccccc4C3=O)ncnc21 4293848 HUTHSUFPQNSFKF-UHFFFAOYSA-N 320.312 1.243 30 40 DDEB biogenic C=CCOC[C@@H]1CN(Cc2cnn(C)c2)Cc2nnn(CC)c21 96045541 SBTQHSGMMDNDQC-AWEZNQCLSA-N 316.409 1.334 30 40 DDEB COc1ccc(/C=C2\S/C(=N/CCCO)NC2=O)cc1OC 618255034 NRRQANGBLRILSJ-LCYFTJDESA-N 322.386 1.646 30 40 DDEB C=CCN1CCO[C@H]2CN(C(=O)C3CC(F)(F)C3)CC[C@H]2C1 1565548983 KLGGUOYDAOBBQJ-JSGCOSHPSA-N 314.376 1.767 30 40 DDEB N#Cc1cccc(OCCOc2ccc(-n3cnnn3)cc2)c1 40538704 BRVWMSSRCYBMHG-UHFFFAOYSA-N 307.313 1.992 30 40 DDEB CCOC(=O)[C@H](C#N)[C@@H](c1cccnc1)c1c(O)n[nH]c1C 547225 WLXUWOHHXPASMA-DGCLKSJQSA-N 300.318 1.654 30 40 DDEB CCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(F)c(C#N)c1 78489443 FCMCMIVXPSCFBO-UHFFFAOYSA-N 322.365 1.642 30 40 DDEB C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@@H]12 4731258 XMJROHDIQQOWTO-IJPNJANYSA-N 306.358 1.753 30 40 DDEB biogenic N#Cc1cnc(SCC(=O)Nc2cccc(F)c2)nc1N 22031959 VBPMHVVXNLYHLY-UHFFFAOYSA-N 303.322 1.800 30 40 DDEB Cc1cc(C)nc(/N=C(\N)N2CCN(c3ccccn3)CC2)n1 16283480 MJTPQWYNPPNOAU-UHFFFAOYSA-N 311.393 1.257 30 40 DDEB CN(c1ccccc1C(N)=O)S(=O)(=O)c1cccc(C#N)c1 8937727 MJJYCMRVJDBMAU-UHFFFAOYSA-N 315.354 1.482 30 40 DDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)/N=C1\NC(=O)NC1(C)C 75108931 KOHNOXSZZDGJNO-VIFPVBQESA-N 300.318 1.342 30 40 DDEB CCOC(=O)/C(=C\NN(C)C)C(=O)c1ccccc1[N+](=O)[O-] 146554926 OROZKPCJZFDPOP-LUAWRHEFSA-N 307.306 1.291 30 40 DDEB Cc1cnn(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 55007448 WRZJJXPZCOAKSZ-UHFFFAOYSA-N 323.400 1.408 30 40 DDEB C=CCN(CC(=O)NC1CC1)S(=O)(=O)c1cccs1 23715004 PJQUQKJUNZOINV-UHFFFAOYSA-N 300.405 1.203 30 40 DDEB COc1ccc(C(=O)/C=C/c2cnn(C)c2)cc1CC(=O)O 44894827 CZWYVCNSSNAAIY-HWKANZROSA-N 300.314 1.952 30 40 DDEB COC(=O)c1ccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1 3333884 PCIJAHIZZCTVCY-PXTSUWAFSA-N 314.293 1.701 30 40 DDEB Oc1ccccc1/C=N\N=C/N/N=C\N/N=C/c1ccccc1O 104103418 XZKZYEGOUIVVOQ-BUOZRGFLSA-N 324.344 1.617 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)c1csc(CCc2ccccc2)n1 102762583 UMHFQDUTEPUTKR-LBPRGKRZSA-N 313.382 1.997 30 40 DDEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(N(C)C)o2)cc1 408998831 QOCGUGJYXGXFSC-XNTDXEJSSA-N 307.375 1.966 30 40 DDEB CC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1 8209325 UDITWNXTGOSODF-UHFFFAOYSA-N 309.391 1.896 30 40 DDEB C#CC[C@@H](NC(=O)Nc1ncc(-c2ccccc2)s1)C(N)=O 95467223 UFQRWDMSFUKBJL-LLVKDONJSA-N 314.370 1.809 30 40 DDEB N/C(=N/Cc1csc(-c2ccccc2)n1)N1CCOCC1 95948300 HTYOGCSPBNAALP-UHFFFAOYSA-N 302.403 1.957 30 40 DDEB CCc1ccc(S(=O)(=O)N/N=C\c2ccc(O)c(O)c2)cc1 32575702 KTCCNKKZAVZIQX-YBEGLDIGSA-N 320.370 1.973 30 40 DDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCCSCC2)CC1 96490468 CRGXRWWIRSPQFV-OAHLLOKOSA-N 324.494 1.118 30 40 DDEB CC[C@@H](C)N(CC(=O)OC)S(=O)(=O)c1cccc(C)c1C#N 282708536 SSEYOJNFYDFCSY-GFCCVEGCSA-N 324.402 1.829 30 40 DDEB Cc1cc(N2CCN(c3ccnc(C#N)c3)CC2)nc(N(C)C)n1 2086884454 VQJRUDJIBMXQKN-UHFFFAOYSA-N 323.404 1.444 30 40 DDEB C#Cc1cccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 101136395 YUICJYYXYJLYEB-GASCZTMLSA-N 310.353 1.782 30 40 DDEB CO[C@H](C)/C(N)=N/O[C@H]1CCCN(c2ccc(F)cc2C)C1=O 78991501 YBKGVDAVNFTAHR-RISCZKNCSA-N 323.368 1.953 30 40 DDEB N#Cc1cccc(OCCn2c(=O)c(C#N)cn(C3CC3)c2=O)c1 48333115 ULCTZOUPJFRFOR-UHFFFAOYSA-N 322.324 1.167 30 40 DDEB CC(C)[C@H](CNC(=O)c1ccc(C#N)cc1)N1CCOCC1 12898166 CVZLUFKTJRTJMA-INIZCTEOSA-N 301.390 1.645 30 40 DDEB N#Cc1ccccc1N1CCCN(C(=O)CCn2cncn2)CC1 46848819 RKNSWDFBDRLZJX-UHFFFAOYSA-N 324.388 1.279 30 40 DDEB CCS(=O)(=O)CC(=O)[C@H](C#N)c1nc2ccccc2s1 49004334 JUMJVPNQOLLRGQ-VIFPVBQESA-N 308.384 1.907 30 40 DDEB C=CCn1nnnc1NCc1ccc(OC)c(OC)c1OC 7602003 KWFZGWIWABDQNG-UHFFFAOYSA-N 305.338 1.497 30 40 DDEB C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O 9535270 PLVPVKPTZRPOJY-CQSZACIVSA-N 318.358 1.279 30 40 DDEB N#Cc1ccc(S(=O)(=O)NCC2(O)CCC2)c(Cl)c1 96500066 OQCPCUXEZNFFBM-UHFFFAOYSA-N 300.767 1.405 30 40 DDEB O=S(=O)(NCC#CCN1CCCC1)c1cccc(Cl)c1 75164724 HYKBVNTXBNLPGF-UHFFFAOYSA-N 312.822 1.718 30 40 DDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C#N)COC 225636049 FQMHMJBKSPLINW-QLFBSQMISA-N 309.387 1.752 30 40 DDEB CCN(C[C@@H](C)C#N)C(=O)CCn1nnc2ccccc2c1=O 47533983 YPUBLMFVRSIIME-LBPRGKRZSA-N 313.361 1.190 30 40 DDEB Cc1nc2ccccc2c(=O)n1/N=C1\C(=O)N(C)c2ccccc21 13142986 RFJNTGWZHULESU-SILNSSARSA-N 318.336 1.934 30 40 DDEB CO[P@](=O)(O)/C(C)=N\NS(=O)(=O)c1ccc(C)cc1 17105446 NQRZWSXPYOXLNN-LUAWRHEFSA-N 306.280 1.439 30 40 DDEB Cc1ccc(S(=O)(=O)N=C2NCN(C3CCCC3)CN2)cc1 19959084 KAJKYSURYDLVEE-UHFFFAOYSA-N 322.434 1.392 30 40 DDEB COc1cccc(NC(=O)[C@H](C#N)C(=O)C[C@H]2CCCO2)c1 103503700 GKOBAULASSFOKW-ZIAGYGMSSA-N 302.330 1.912 30 40 DDEB N#Cc1cccnc1NC[C@@H]1CCN(Cc2nnnn2C2CC2)C1 65523352 HKCUUVNHGYYUOA-LBPRGKRZSA-N 324.392 1.209 30 40 DDEB Cc1oc(CO)cc1C(=O)OCC(=O)Nc1ccc(C#N)cc1 9449659 SPWLGKGOOGMVDH-UHFFFAOYSA-N 314.297 1.748 30 40 DDEB N#Cc1c(NC(=O)CSc2ncn[nH]2)sc2c1CCC2 7603516 NAUPSTDVHYPEEY-UHFFFAOYSA-N 305.388 1.957 30 40 DDEB N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccccc1 19933620 LUOIZYDIOAQYMX-UHFFFAOYSA-N 309.354 1.652 30 40 DDEB Cc1[nH]ncc1S(=O)(=O)N(CCC#N)c1ccc(F)cc1 71911111 BBQQDXQVEGQYLW-UHFFFAOYSA-N 308.338 1.966 30 40 DDEB C[C@H]1CN(C(=O)C(=O)Nc2ccc(F)c(C#N)c2)CC(C)(C)O1 69874453 SNRXHVOMZQINTP-JTQLQIEISA-N 319.336 1.662 30 40 DDEB N#CC1(C(=O)NC[C@@H](O)COc2ccc(F)c(F)c2)CCCC1 96475352 LEBLXAARURIIMN-LLVKDONJSA-N 324.327 1.905 30 40 DDEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cnccn1 253375443 PUYHGOVVVGYLEX-QEJZJMRPSA-N 303.362 1.299 30 40 DDEB Cc1cc(C#N)nc(N2CCN(CC(F)(F)F)C[C@@H](C)C2)n1 573535479 ZVTJBYOICJJVAQ-SNVBAGLBSA-N 313.327 1.977 30 40 DDEB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)/N=C1/NCCS1 36724825 UROZPLOGUUAMIL-LBPRGKRZSA-N 323.393 1.799 30 40 DDEB COc1c(C(=O)OC[C@@H](C#N)Cc2ccco2)c(C)nn1C 95395848 NLUXKDNWFGPAKF-LLVKDONJSA-N 303.318 1.869 30 40 DDEB C=CCNC(=O)c1ccc(C)c(N2CCCCS2(=O)=O)c1 5439504 ZHKNGALVGGDLLH-UHFFFAOYSA-N 308.403 1.841 30 40 DDEB N#Cc1ccc(CN2CCO[C@H](C(=O)N3CCCC3)C2)c(F)c1 1889119588 SBBUEWUAPXPSRM-INIZCTEOSA-N 317.364 1.521 30 40 DDEB C#CCOc1ccc(/C=C2\NC(=O)NC2=O)cc1Br 2988715 FNTWHQRIFPSWBY-YFHOEESVSA-N 321.130 1.641 30 40 DDEB CCN1C(=O)C(=NNc2cccc(F)c2)C(=O)N(CC)C1=O 103462157 YNRVLBTURUYNIC-UHFFFAOYSA-N 306.297 1.424 30 40 DDEB COCCC/C(O)=N/S(=O)(=O)c1ccccc1[N+](=O)[O-] 48423603 OARFWGKINSDSPN-UHFFFAOYSA-N 302.308 1.667 30 40 DDEB C=CCNC(=O)CSc1nnnn1-c1ccccc1Cl 5016335 SZPUGUQRTGNUQN-UHFFFAOYSA-N 309.782 1.710 30 40 DDEB C[C@H](NC(=O)CSc1ncc(C#N)c(N)n1)c1ccccc1 4935405 XFUSCICBEJZKLO-JTQLQIEISA-N 313.386 1.900 30 40 DDEB Cc1nn(CC(=O)N(C)[C@H](C)c2ccccc2)c(=O)c(C#N)c1C 7384975 XSPPQGZWRBXVDW-CQSZACIVSA-N 324.384 1.951 30 40 DDEB CN1CCN(C(=O)[C@H]2CCCN2c2cccc(F)c2C#N)CC1 71904121 LMDHBFUPUZOULB-MRXNPFEDSA-N 316.380 1.440 30 40 DDEB COc1cc2cc(C#N)c(SCC(N)=O)nc2cc1OC 34791601 RGXHZBJWDUJEMX-UHFFFAOYSA-N 303.343 1.701 30 40 DDEB CCOC(=O)[C@H](C#N)[C@]1(CC(C)=O)C(=O)Nc2ccccc21 39379266 MUDZVILCOKQVAP-BLLLJJGKSA-N 300.314 1.558 30 40 DDEB CC(C)CCO[C@@H](C)/C(O)=N/S(=O)(=O)c1cnn(C)c1 78442036 MIKGKGWHCALWCB-JTQLQIEISA-N 303.384 1.517 30 40 DDEB CN1C(=O)C[C@@H](CNc2ccc(C#N)nc2)[C@@H]1c1nccn1C 569247879 XONQGSKSVGNFSD-XHDPSFHLSA-N 310.361 1.318 30 40 DDEB C=CCN1CCN(C)C2(CCN(Cc3ccc(C)o3)CC2)C1=O 96050058 DFWKQXAUNIQUFU-UHFFFAOYSA-N 317.433 1.883 30 40 DDEB CCN(CC)CC#C[C@H](C)OC(=O)c1c[nH]c(=O)c(Cl)c1 95429435 BOIYFFUZFZIRGX-NSHDSACASA-N 310.781 1.919 30 40 DDEB CO[C@@H](CNC(=O)C(=O)Nc1ccccc1C#N)c1ccco1 206866903 IZZBLUNIHHRFFX-AWEZNQCLSA-N 313.313 1.594 30 40 DDEB COc1cc(Cl)c(C)cc1-n1ccn(CC#N)c(=O)c1=O 4569949 BZEHOUSPQRQRFL-UHFFFAOYSA-N 305.721 1.493 30 40 DDEB COc1cccc(CNC(=O)C(=O)Nc2ccccc2C#N)c1 4583636 UUDSEMHOLWETER-UHFFFAOYSA-N 309.325 1.822 30 40 DDEB CCOc1ccc(S(=O)(=O)N/N=C2/CCCC(=O)C2)cc1 101273265 QCNQEDRZMJWGJS-PTNGSMBKSA-N 310.375 1.863 30 40 DDEB COc1cc(OC)cc(C(=O)[C@H](C#N)C(=O)N2CCCC2)c1 103502619 DSQSRXTYXAZWKF-AWEZNQCLSA-N 302.330 1.649 30 40 DDEB COCN1C(N)=C(C(=O)OC(C)(C)C)C2=CC(=O)C=C[C@@]21C 6006221 QLDVNADAKYYLIL-INIZCTEOSA-N 306.362 1.242 30 40 DDEB O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccc(O)cc1O 3308353 RHLYNXCEDOTFSP-CXUHLZMHSA-N 303.318 1.686 30 40 DDEB CCc1nnc(CN2CC[C@H](CNc3ccc(C#N)cn3)C2)o1 65514423 BBEAWNORQIPGJK-CYBMUJFWSA-N 312.377 1.833 30 40 DDEB N#Cc1ccc(NC(=O)COCC(=O)NCc2ccccc2)cc1 4699383 KDVYUUOZIJHGHZ-UHFFFAOYSA-N 323.352 1.830 30 40 DDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C(C)C)C2CCC2)CC1 91622552 ZKZHAWCPZMEWIT-KRWDZBQOSA-N 320.481 1.942 30 40 DDEB N#CC1(CS(=O)(=O)N2CC[C@@H](Oc3cccnc3)C2)CC1 97144650 IGNFYTFNORJWJB-CYBMUJFWSA-N 307.375 1.168 30 40 DDEB CN([C@@]1(C#N)CCOC1)S(=O)(=O)c1cccc(F)c1F 95944054 YEVDEBXOIDHLGU-GFCCVEGCSA-N 302.302 1.268 30 40 DDEB Cc1c(CN[C@@H]2CCN(C(=O)C3CC3)C[C@@H]2C)cc(C#N)n1C 76057873 QJAPLASJNZDTHI-YVEFUNNKSA-N 314.433 1.942 30 40 DDEB Cc1cnc(CNS(=O)(=O)c2cccc(Cl)c2C#N)o1 95433325 OJUNOCKPXUEDIJ-UHFFFAOYSA-N 311.750 1.987 30 40 DDEB CCCCCCC[C@@H]1OC(=O)CC[C@H](O)C=C[C@@H](O)[C@H]1O 585660640 NGMQJZCKXKTQID-HGTKMLMNSA-N 300.395 1.691 30 40 DDEB biogenic,in-vitro C#CCN(Cc1ccco1)[C@@H]1CCN(CC(F)(F)F)C1=O 71896993 XULCYLOACYUMCW-GFCCVEGCSA-N 300.280 1.878 30 40 DDEB CCOCCCn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21 100628041 JACMDZIRQKZYKX-UHFFFAOYSA-N 323.356 1.427 30 40 DDEB COc1cccc([C@H](C(C#N)C#N)[C@@H]2C(=O)NN=C2C)c1OC 103769546 NXVXLRWAWVIGNJ-KGLIPLIRSA-N 312.329 1.573 30 40 DDEB CC(C)[C@H](NC(=O)c1cccs1)/C(O)=N/S(C)(=O)=O 48480084 KNQGLJPQRSXULH-VIFPVBQESA-N 304.393 1.419 30 40 DDEB N#Cc1ccc(Cl)cc1NC(=O)CSc1n[nH]c(N)n1 6414244 KMSORTMJZLDZNK-UHFFFAOYSA-N 308.754 1.643 30 40 DDEB COC(=O)c1ccc(OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 6405083 KWNJHFATJVFMDR-INIZCTEOSA-N 304.346 1.906 30 40 DDEB CCN(CC(C)(C)O)S(=O)(=O)c1c(F)cc(C#N)cc1F 95448565 SAKYCRDZQYUPPG-UHFFFAOYSA-N 318.345 1.618 30 40 DDEB CCO[C@@H]1CCCN(C(=O)CN(C)c2ccc(C#N)cn2)C1 71827151 VOZWYRDWMCJLEX-CQSZACIVSA-N 302.378 1.417 30 40 DDEB Cc1ccc(C#N)cc1NC(=O)N[C@H](C)CN1CCOCC1 69452881 HGFDFNDSWJLCIN-CYBMUJFWSA-N 302.378 1.709 30 40 DDEB C/N=C(/NCc1ccccc1N(C)CCOC)N[C@@H]1C[C@@H]1C 95964949 GGEYDVMQKRVEEQ-DZGCQCFKSA-N 304.438 1.843 30 40 DDEB CN(CC#N)S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F 95939295 PGETWKMQNAUZLG-UHFFFAOYSA-N 323.252 1.758 30 40 DDEB N#Cc1csc(CN2CCC(N3CCCNC3=O)CC2)c1 93669550 DTTPXWUUEJSFHJ-UHFFFAOYSA-N 304.419 1.999 30 40 DDEB C=CC[C@H]1N(CC(=O)N2CCN(C(C)=O)CC2)CCCC1(C)C 390835809 YVMHJUHZWYHVLR-MRXNPFEDSA-N 321.465 1.744 30 40 DDEB Cc1cc(=O)n(C)c(N/C=N/OCc2ccc([N+](=O)[O-])cc2)n1 4091303 VDAGNJLOKKRSIF-UHFFFAOYSA-N 317.305 1.569 30 40 DDEB CNC(=S)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 13638011 LZOKNDMIPDZVEQ-UHFFFAOYSA-N 312.420 1.073 30 40 DDEB N#Cc1cccc(N2CCC(NS(=O)(=O)C3CC3)CC2)n1 1889101228 WSGDNHWHZXNZKR-UHFFFAOYSA-N 306.391 1.004 30 40 DDEB CO[C@H]1CCN(C(=O)C2(C#N)CCCC2)[C@H]1Cc1cnn(C)c1 1565551301 CIGSQVMQFNIVAP-GJZGRUSLSA-N 316.405 1.662 30 40 DDEB Cc1nnc(N2CCN(Cc3cccnc3)CC2)c(C#N)c1C 24055706 BQJDQIZVIZGBJB-UHFFFAOYSA-N 308.389 1.682 30 40 DDEB Cc1noc(CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)n1 58191324 SMBHTNXJHRXZIS-HNNXBMFYSA-N 311.301 1.217 30 40 DDEB Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](C)[C@H]3CS(=O)(=O)[C@@H]32)cc1 100970672 RVHXYNICLHTVQW-RYDUCSDGSA-N 316.400 1.132 30 40 DDEB CCN1CCC[C@@H]1CN1CC(=O)C(c2nc(C)c(C)s2)=C1N 13690299 DWGGNLPSJSSYIE-GFCCVEGCSA-N 320.462 1.756 30 40 DDEB C/C(=N\Nc1cc(C)nc(N2CCOCC2)n1)c1ccncc1 4837111 LCNHBADEGIFSPN-DEDYPNTBSA-N 312.377 1.853 30 40 DDEB CC(=O)N1CCN(C(=O)CCNc2ccc(C#N)cc2F)CC1 69616783 ADWTWDMZXSCOFD-UHFFFAOYSA-N 318.352 1.190 30 40 DDEB N/C(=N/CCc1ccccc1OC(F)(F)F)N1CCOCC1 95964959 FBEBPYQZFDOGHS-UHFFFAOYSA-N 317.311 1.775 30 40 DDEB N#Cc1cc(N2CCN(C(=O)CO)CC2)ccc1C(F)(F)F 97379197 HIRWKCSPRPLOEE-UHFFFAOYSA-N 313.279 1.218 30 40 DDEB Cc1cc(C)n(-c2ccc(/C(N)=N/OCCCCCO)cn2)n1 95963852 BYXBUTHAGYNDLT-UHFFFAOYSA-N 317.393 1.684 30 40 DDEB COC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)ccnc2[nH]1 309825785 DWTYCNLNYQYQKA-UHFFFAOYSA-N 302.139 1.649 30 40 DDEB CC(C)c1nc([C@H]2CCCN2CC(=O)N(C)CCC#N)no1 75581736 LMLIYKGIXFHQEF-GFCCVEGCSA-N 305.382 1.702 30 40 DDEB CC(=O)C[C@H]1COCCN1S(=O)(=O)Cc1cccc(C#N)c1 183756083 CRZJQNOVIGGPRA-HNNXBMFYSA-N 322.386 1.068 30 40 DDEB OC1=NCCC[C@H]1N/C(O)=N/Cc1nccn1CC(F)(F)F 328870238 HVJBSHLCEKUWME-MRVPVSSYSA-N 319.287 1.568 30 40 DDEB N#Cc1ccc(C(=O)NCCn2cc(Br)cn2)cc1 28243481 UZDIOFVJMJDUDO-UHFFFAOYSA-N 319.162 1.947 30 40 DDEB COc1cc(-c2[nH]c(=S)nc(N)c2C#N)cc(OC)c1O 5738322 WFPQKGMCLQZMRE-UHFFFAOYSA-N 304.331 1.983 30 40 DDEB C=CCNC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)CC 13583951 AGKNIVKUTIURHG-UHFFFAOYSA-N 308.403 1.705 30 40 DDEB C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)COc1ccccc1C#N 53358004 VGLRTXLHDKPDTM-DGCLKSJQSA-N 301.346 1.049 30 40 DDEB C#CCNC(=O)C1CCN(C(=O)CCOc2ccccc2)CC1 54127097 KLAQYSHXHAENHP-UHFFFAOYSA-N 314.385 1.444 30 40 DDEB Cc1cc(N2CCCN(Cc3ccc(C#N)cc3)CC2)nc(N)n1 54104336 WQENVYSXLFDTPR-UHFFFAOYSA-N 322.416 1.951 30 40 DDEB CN1CCN(/N=C2/C(=O)Nc3c(Cl)cc(Cl)cc32)CC1 25326229 WHCSTEXTAFYSRR-UHFFFAOYSA-N 313.188 1.897 30 40 DDEB CC(C)(C)OC(=O)NCCCCC(=O)ON1C(=O)CCC1=O 102228633 QAENTERJKMCDPK-UHFFFAOYSA-N 314.338 1.289 30 40 DDEB CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(N)=S 4523529 LILBBZAUPADRHB-CAOOACKPSA-N 307.379 1.183 30 40 DDEB CN(C)C[C@@H]1CN(CCCOc2ccc(C#N)cc2)CCO1 71878828 YBCSRNQGVWHIIY-QGZVFWFLSA-N 303.406 1.590 30 40 DDEB CCCCCOC[C@H]1C[C@H](C/C(C)=N/NC(N)=S)C(=O)O1 8830056 HVHCLEAMPDBTLN-AWOYWQDDSA-N 315.439 1.724 30 40 DDEB Cc1nc(C#N)c(C(=O)NC[C@H](C)N2C[C@H](C)C[C@@H](C)C2)o1 227156269 BIFJYWVOWFRIMY-UTUOFQBUSA-N 304.394 1.951 30 40 DDEB C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1cnccn1 96249983 PUYHGOVVVGYLEX-AEGPPILISA-N 303.362 1.299 30 40 DDEB COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)cc1OC 18145336 RCUDYVRDZABMKL-CQSZACIVSA-N 316.313 1.512 30 40 DDEB CC(C)(O)C#CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 19972547 JISRSXNKQJSUGC-UHFFFAOYSA-N 303.362 1.491 30 40 DDEB N#Cc1ncn(CC(=O)N2CCC(Cc3ccccc3)CC2)n1 14143015 WVVYYAOUGJGGGO-UHFFFAOYSA-N 309.373 1.631 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@H]1c1ccccc1F 52552 FJVUVFPCFMLITB-ZDUSSCGKSA-N 307.277 1.585 30 40 DDEB CC(=O)N1c2ccc(C(=O)Cn3cnc(C#N)n3)cc2C[C@H]1C 24829148 XYOKUAODBPTTGD-SNVBAGLBSA-N 309.329 1.330 30 40 DDEB N#Cc1cccnc1N1CCCN(C(=O)CCn2cccn2)CC1 56352859 KUVAEYZDWUDIBE-UHFFFAOYSA-N 324.388 1.279 30 40 DDEB CC[C@H](C)NC1=C(OC)C(=O)C(N[C@H](C)CC)=C(OC)C1=O 100273391 VRQBWITXGKEJMY-AOOOYVTPSA-N 310.394 1.630 30 40 DDEB COc1ccc(CN(CCC#N)[C@@H]2CCS(=O)(=O)C2)cc1 27648802 AWRMZLGCLPAIRH-CQSZACIVSA-N 308.403 1.598 30 40 DDEB C/C(=N\N=C1/N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1ccccc1 4595330 UFAUHRGKGMEZTM-GYBNWTSNSA-N 309.416 1.269 30 40 DDEB N#Cc1cc(N2CCS(=O)(=O)CC2)nc2ccc(Cl)cc12 95409593 AYPJHVLOTLRNEU-UHFFFAOYSA-N 321.789 1.995 30 40 DDEB O=C(O)COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1 409101293 AXMXZVHGEWYRQG-LZYBPNLTSA-N 316.273 1.899 30 40 DDEB C=CCNC(=O)NC(=O)COC(=O)/C=C/c1cccc(F)c1 5741359 HSUQONQBBBFXFW-VOTSOKGWSA-N 306.293 1.394 30 40 DDEB CN(CC(=O)N1CCO[C@H]2CCC[C@@H]21)c1ccc(C#N)cn1 71827077 CGAWOWHJOZFGOV-KBPBESRZSA-N 300.362 1.169 30 40 DDEB CNC[C@@H]1CCCN(S(=O)(=O)c2cc(C#N)ccc2C)C1 70430866 XJUSQDFXEBAWBZ-AWEZNQCLSA-N 307.419 1.487 30 40 DDEB CCN(CC(=O)N(C)CCC#N)Cc1ccccc1[N+](=O)[O-] 40087785 QBCVJLHCALAMNG-UHFFFAOYSA-N 304.350 1.789 30 40 DDEB CCC(CC)[C@H]1CCN(/C(=N/C)NCCS(C)(=O)=O)C1 95407165 YSQUZQOEWQJJCS-ZDUSSCGKSA-N 303.472 1.365 30 40 DDEB N#C[C@]1(CO)COCCN1Cc1ccc(Br)cc1 247744553 OXAXWBXQZSXSAO-ZDUSSCGKSA-N 311.179 1.536 30 40 DDEB C#CCNC(=O)N1CCC[C@@H](c2n[nH]c(-c3ccccc3)n2)C1 96501820 LOOYUBXELXBTNU-CQSZACIVSA-N 309.373 1.994 30 40 DDEB C=Cc1ccc(S(=O)(=O)O[C@@H]2C=CS(=O)(=O)C2)cc1 16789900 GWHPTSARGVCFIC-LLVKDONJSA-N 300.357 1.346 30 40 DDEB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N=C1C=CC(=O)C=C1 4302843 PHSHABAJURDABP-UHFFFAOYSA-N 306.299 1.728 30 40 DDEB CS(=O)(=O)CCN1CCCN(c2ccc(C#N)cc2)CC1 46085722 DSYHJHSSOXQBKF-UHFFFAOYSA-N 307.419 1.115 30 40 DDEB CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc3c(c2)OCCO3)C(=O)O1 3581884 ZEVONAYHYJHSBU-ICTCPBKTSA-N 314.293 1.686 30 40 DDEB C=CCNC(=O)CSc1nnc(-c2ccccc2OC)n1C 5978855 GMAPXLHRRXLKGI-UHFFFAOYSA-N 318.402 1.885 30 40 DDEB Cc1cnn([C@H](C)[C@@H](C)NCC(=O)NC2(C#N)CCCC2)c1 69778780 JJRNUMKMIWMLFW-ZIAGYGMSSA-N 303.410 1.683 30 40 DDEB CN(C)c1ncccc1O[C@@H]1CCN(c2ccc(C#N)nn2)C1 225575204 SSCPWKDXELNOFT-CYBMUJFWSA-N 310.361 1.467 30 40 DDEB CN(C)C(=O)N1CC[C@@]2(CC(=O)N(c3cccc(C#N)c3)C2)C1 96238900 RWLAPCBSUJACLL-QGZVFWFLSA-N 312.373 1.669 30 40 DDEB C=CCOC1C[C@H]2COC[C@@H](C1)N2C(=O)CCc1cncnc1 1565549015 LJJJXSVNXSSBIA-XYPWUTKMSA-N 317.389 1.370 30 40 DDEB C=CCCC(C(=O)OC)(C(=O)OC)c1nccc(C)c1[N+](=O)[O-] 1857793490 VUUGXFSEZATLBN-UHFFFAOYSA-N 322.317 1.848 30 40 DDEB CCS(=O)(=O)N1CCC(NC(=O)C2(C#N)CCCC2)CC1 24461561 AWAWJTLPZJGEIL-UHFFFAOYSA-N 313.423 1.001 30 40 DDEB N#Cc1cccc(NC(=O)Cn2nc3n(c2=O)CCCCC3)c1 12763024 IAKKVMXSMKIPKW-UHFFFAOYSA-N 311.345 1.282 30 40 DDEB O=C(O)C[C@H]1S/C(=N\n2cnnc2)N(c2ccccc2)C1=O 12960289 XQXSCXSMMYCMII-JITTUONFSA-N 317.330 1.021 30 40 DDEB C#CCN1C(=O)[C@@](O)(CC(=O)c2c(C)n[nH]c2C)c2ccccc21 4554877 SVRLKDBKJUJOBD-GOSISDBHSA-N 323.352 1.467 30 40 DDEB CN1CCCc2ccc(S(=O)(=O)Nc3n[nH]cc3C#N)cc21 91052625 XVQHYEAIZPIESW-UHFFFAOYSA-N 317.374 1.465 30 40 DDEB N#Cc1ccc(N2CCN(C[C@@H](O)c3ccccc3)CC2)nc1 69738148 BNPYYKXWZCADMQ-QGZVFWFLSA-N 308.385 1.809 30 40 DDEB CC(C)(CNC(=O)C1(C#N)CCC1)CNC(=O)C1(C#N)CCC1 89761710 CTIWJWVAPZARSM-UHFFFAOYSA-N 316.405 1.633 30 40 DDEB CN1CCO[C@@H](/C(O)=N/c2nc(-c3ccccc3F)n[nH]2)C1 96461228 ULAIBIQWSLAEHC-LLVKDONJSA-N 305.313 1.529 30 40 DDEB C#CCn1cc(CN(C)Cc2sc(N(C)C)nc2C)cn1 92039490 BKLOFYBJAXDGKE-UHFFFAOYSA-N 303.435 1.979 30 40 DDEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cncc(C)c1 96042034 CMVIHUDROZKOIL-HRCADAONSA-N 302.374 1.965 30 40 DDEB CC(C)=N/N=C1/NC(=O)[C@@H](CC(=O)NCc2ccccc2)S1 16138661 GZMZHZBLSGDUFT-GFCCVEGCSA-N 318.402 1.676 30 40 DDEB CC(=O)N1CCN(C(=O)Nc2ccc(Cl)c(C#N)c2)CC1 40526854 ZCWOVGHTUOUVON-UHFFFAOYSA-N 306.753 1.908 30 40 DDEB CCN1CCO[C@H](C(=O)N[C@H](C#N)c2cccc(Cl)c2)C1 107147719 MIVSGKJIPUJRCX-KGLIPLIRSA-N 307.781 1.742 30 40 DDEB COc1cccc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c1OC 5447003 GPJLJTOXKYVIPJ-UBKPWBPPSA-N 318.293 1.430 30 40 DDEB N#Cc1cc(F)ccc1CN(C1CC1)[C@H]1CCS(=O)(=O)C1 71892945 DGSHHURUFLXOJT-HNNXBMFYSA-N 308.378 1.849 30 40 DDEB COCCN1CCN(CC(=O)Nc2sccc2C#N)C[C@@H]1C 69878987 ZTRMHYTZCIZLNH-LBPRGKRZSA-N 322.434 1.211 30 40 DDEB CC(C)CN1CCN(c2nccc(C#N)c2[N+](=O)[O-])CC1=O 195571704 SSFWFUKESPFZLT-UHFFFAOYSA-N 303.322 1.166 30 40 DDEB CN(C)c1ncccc1NS(=O)(=O)c1ccc(C#N)cc1F 195573253 AFVHMFGTCZSQEF-UHFFFAOYSA-N 320.349 1.959 30 40 DDEB CN(CCOc1cccc(C#N)c1)C(=O)c1nccn2ccnc12 96436490 JAKSEUHTXXHOKV-UHFFFAOYSA-N 321.340 1.752 30 40 DDEB N#Cc1ccccc1S(=O)(=O)N1CCc2ncncc2C1 96122876 BEMNUBKXPAVMNQ-UHFFFAOYSA-N 300.343 1.095 30 40 DDEB Cc1cccc2c1N=C(O)/C2=N\NC(=S)NC[C@@H]1CCCO1 3578721 LIVCEIPBDPIONV-JTQLQIEISA-N 318.402 1.944 30 40 DDEB CSc1ncc(C#N)c(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)n1 1889061982 PZAMTMJGOOKXIZ-TXEJJXNPSA-N 315.446 1.991 30 40 DDEB NC(=O)[C@@H]1CC(/C(O)=N/c2nncs2)=NN1c1ccccc1 30604505 TXKCXJNUFRFVSL-JTQLQIEISA-N 316.346 1.246 30 40 DDEB C[C@@H]1CN(S(=O)(=O)N(C)Cc2cccc(C#N)c2)C[C@@H](C)O1 40504608 DEKNJSGHHFCCIS-CHWSQXEVSA-N 323.418 1.344 30 40 DDEB CN(C)c1ncccc1CNS(=O)(=O)c1cccc(C#N)c1 32437930 QPDCONIWFGQGIB-UHFFFAOYSA-N 316.386 1.498 30 40 DDEB NC(=S)N/N=C/c1ccccc1I 306452436 XJMPNCXDPWDUOQ-VZUCSPMQSA-N 305.144 1.458 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCC[C@@H]1c1cnn(C)c1 71797352 JJJJSEPVYZWIJK-ZBFHGGJFSA-N 303.410 1.611 30 40 DDEB N#Cc1c(F)cccc1N1CCC(C(=O)N2CCOCC2)CC1 71837401 GMMPXSSXNLCBRF-UHFFFAOYSA-N 317.364 1.773 30 40 DDEB CC(C)[C@H](CN1CCOCC1)Nc1nccc(C#N)c1[N+](=O)[O-] 97014955 YEAGONGEVTVHHI-ZDUSSCGKSA-N 319.365 1.630 30 40 DDEB N#Cc1cccc(N2CCN(c3ccc(C#N)c(N)n3)CC2)n1 521899413 VWYQRQREJQGBET-UHFFFAOYSA-N 305.345 1.129 30 40 DDEB Cc1nnc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)s1 409412484 ORCURJCOOJFXBI-UHFFFAOYSA-N 303.347 1.135 30 40 DDEB CCOC(=O)C1=C(C)N/C(=N\C#N)N[C@H]1c1ccc(OC)cc1 72448793 IRVWRIRHIJKCLY-AWEZNQCLSA-N 314.345 1.603 30 40 DDEB COCCN(CCC#N)S(=O)(=O)c1ccc(Cl)nc1 69842003 LRFXIZPHIQBHAM-UHFFFAOYSA-N 303.771 1.286 30 40 DDEB C=CCN1CC2(CCN(c3ccc(C)nn3)CC2)OCC1=O 96201373 MBVYFFDQMQBWDZ-UHFFFAOYSA-N 302.378 1.169 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccccc1[N+](=O)[O-] 254615575 PRZHNEQRLHXJJS-TXFQPVFDSA-N 311.297 1.736 30 40 DDEB CNC(=O)COc1ccc(CNCc2ccc(C#N)cc2)cc1 48782163 IFIFKVOIPDHBIC-UHFFFAOYSA-N 309.369 1.973 30 40 DDEB C#CCOc1ccc(/C=C2\NC(=S)N(CC)C2=O)cc1OC 2089238 KHBDQUZUTIPMTG-XFXZXTDPSA-N 316.382 1.785 30 40 DDEB N#Cc1ccc([C@@H]2SCC(=O)N2CCN2CCOCC2)cc1 19898646 NNPKEPNQLWLXPF-INIZCTEOSA-N 317.414 1.464 30 40 DDEB C=CCNC(=O)c1cn(C)cc2c(=O)n(-c3ccccc3)nc1-2 17149116 GWGVHAKJAVOUEM-UHFFFAOYSA-N 308.341 1.592 30 40 DDEB CS(=O)(=O)CCN1CCCN(c2ccccc2C#N)CC1 95350326 WQISHKSOECASKV-UHFFFAOYSA-N 307.419 1.115 30 40 DDEB N#Cc1ccc(OCC(=O)N[C@@H]2CCCc3[nH]c(=O)ccc32)cc1 43055539 AFEUHRJHDJLJAG-MRXNPFEDSA-N 323.352 1.819 30 40 DDEB C[C@@H](OC(=O)C1=COCCO1)C(=O)Nc1ccccc1C#N 2639303 HJCLUWIYCSEZQA-SNVBAGLBSA-N 302.286 1.317 30 40 DDEB COc1ccc(/C(=N/N)C2=NNC3(CCCCC3)NN2)cc1 104201438 ZEORTANFSFEFDE-LGMDPLHJSA-N 302.382 1.029 30 40 DDEB Cc1nc(C(=O)NS(=O)(=O)c2cccc(C#N)c2)cs1 49416911 REOPNYJCXUQFAK-UHFFFAOYSA-N 307.356 1.442 30 40 DDEB Cc1cc(C)c(C#N)c(S[C@H](C(=O)NC(N)=O)C(C)C)n1 9366148 BXABEHPNQJVRFA-NSHDSACASA-N 306.391 1.882 30 40 DDEB COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccccc1C 4309960 KNDHOIBDLWZUMO-UHFFFAOYSA-O 302.310 1.838 30 40 DDEB C=CCNC(=O)NC(=O)CSc1nc2ccccc2n1C 6586574 RJSNSMCWLDFPNG-UHFFFAOYSA-N 304.375 1.677 30 40 DDEB C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)N1CCCCCC1 7204678 VJAUHOISCFVLJK-JTQLQIEISA-N 305.407 1.814 30 40 DDEB COC(=O)Cn1c(S[C@H](C)C#N)nc2ccccc2c1=O 7753914 YLZBTXWRYZBCMN-SECBINFHSA-N 303.343 1.574 30 40 DDEB CC(C)n1cnc(S(=O)(=O)N[C@H](C#N)Cc2ccccc2)c1 97021605 OIMZJJGYFQZDTP-AWEZNQCLSA-N 318.402 1.877 30 40 DDEB C=CCN1CCN(C(=O)[C@H]2CCCO2)Cc2ccc(C)nc21 96199068 TYJVIXBUUNHIEH-OAHLLOKOSA-N 301.390 1.904 30 40 DDEB Cc1cccc(OC[C@H](O)CNC(=O)C2(C#N)CCCC2)c1 96461810 KKBCJCORDMUKBF-CQSZACIVSA-N 302.374 1.935 30 40 DDEB NC(=S)N/N=C/c1ccc(OC(=O)c2ccccn2)cc1 1465028 XIJLKDDBCFOPDB-RQZCQDPDSA-N 300.343 1.468 30 40 DDEB Cc1nn(C(N)=S)c(O)c1[C@H](c1ccccc1)C(C#N)C#N 100007266 VXKQOLSLWBQYHW-CYBMUJFWSA-N 311.370 1.784 30 40 DDEB C#CCN1CCC(C(=O)NCCN2C[C@@H](C)C[C@@H](C)C2)CC1 57172004 RGFFBZSOCCTQCI-IYBDPMFKSA-N 305.466 1.426 30 40 DDEB CC(C)N1CC[C@@H](N(C)CCOc2cccc(C#N)c2)C1=O 95406535 PGZWRMRKQIKWSW-MRXNPFEDSA-N 301.390 1.878 30 40 DDEB N#Cc1ccc(NCCc2ccc(S(N)(=O)=O)cc2)nc1 14246188 UALHHYSSYPZOCO-UHFFFAOYSA-N 302.359 1.255 30 40 DDEB N#CC1(NC(=O)COc2ccc(Cl)cc2C(N)=O)CCCC1 7022716 YCHYCDVWNKDVRE-UHFFFAOYSA-N 321.764 1.770 30 40 DDEB N#C[C@H](NC(=O)[C@@H]1CCN(C2CCCCC2)C1)[C@@H]1CCOC1 95407905 VLQIWXORBYFCDE-FMKPAKJESA-N 305.422 1.686 30 40 DDEB N#C[C@@H]1COCCN1C(=O)c1cccc(OC(F)(F)F)c1 95966912 WIBSSBYEJJGBNB-SNVBAGLBSA-N 300.236 1.950 30 40 DDEB C[C@@H](OC[C@H](O)Cn1cnc(C#N)n1)c1ccc(Cl)cc1 95974813 YXDYLJISTKGINP-ZWNOBZJWSA-N 306.753 1.942 30 40 DDEB CCOC(=O)CSc1nc(N)c(C(=O)OCC)cc1C#N 22025296 AGTDGDTUGRFADW-UHFFFAOYSA-N 309.347 1.367 30 40 DDEB C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C 67870676 YKUXIXKPTKHWLS-HRCADAONSA-N 308.470 1.522 30 40 DDEB biogenic,in-vitro CN1N=C(/C(O)=N/S(=O)(=O)CCC(C)(C)C)CCC1=O 79036966 FYSMOEWXPPCFJX-UHFFFAOYSA-N 303.384 1.317 30 40 DDEB N#Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 226157015 OAMIMFSANFVIFG-DRTXPGBASA-N 317.348 1.945 30 40 DDEB CC1=CC(=O)[C@@]2(C)C1=CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@H]21 49033512 CHTGFNQFMFSMRT-SGRYNZJISA-N 316.353 1.206 30 40 DDEB biogenic,in-vitro C=CCOC[C@@H]1CCC[C@]12CN(C(=O)c1ccno1)CCO2 96160889 UTRPJKCZHUJWPB-BBRMVZONSA-N 306.362 1.889 30 40 DDEB Cc1ccc(CN2CC3(CC(=O)N(CC4CC4)O3)C2)cc1C#N 1549161716 KFHBWEIBFSDCFW-UHFFFAOYSA-N 311.385 1.995 30 40 DDEB CCC/N=C1\NC(=O)[C@H](CC(=O)NCCc2ccccc2)S1 6138718 HLVLDMRUUBYDRM-ZDUSSCGKSA-N 319.430 1.733 30 40 DDEB CSCC[C@@H](NC(=O)c1ccco1)/C(O)=N/c1ncn[nH]1 23141535 VHHOTKZRMGIESK-MRVPVSSYSA-N 309.351 1.537 30 40 DDEB CCc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)O)S2)cc1 6791632 ZJBUJHKCXJZNDR-OXFWXOROSA-N 305.359 1.645 30 40 DDEB CN(Cc1ccccc1N)S(=O)(=O)c1cccc(C#N)c1 35360743 SYQWQOAAZYUUQJ-UHFFFAOYSA-N 301.371 1.961 30 40 DDEB CCC[C@@H](C#N)NS(=O)(=O)c1cc(C(=O)OC)ccc1C 84739933 AWWKYXCDDZOSJS-LBPRGKRZSA-N 310.375 1.752 30 40 DDEB N#Cc1cccnc1N1CCC(C(=O)NC[C@@H]2CCCO2)CC1 26722570 CTIKMRPZTNTQDS-HNNXBMFYSA-N 314.389 1.465 30 40 DDEB CN(C)C(=O)CN1CCN(c2c(F)cc(C#N)cc2F)CC1 58280491 AFKYZQKYAXZSFG-UHFFFAOYSA-N 308.332 1.047 30 40 DDEB CCn1ccc(=O)nc1SCC(=O)N[C@@](C)(C#N)C(C)C 58333011 JXOCJEBAOOSXOM-AWEZNQCLSA-N 308.407 1.410 30 40 DDEB Cc1ccc(Cl)c(OCC(=O)OCC(=O)N(C)CCC#N)c1 13160576 SBPTWPSVCHKAFB-UHFFFAOYSA-N 324.764 1.943 30 40 DDEB C=C[C@H](C)NC(=O)c1ccncc1I 95977498 SJLSAQUNZRPVTI-ZETCQYMHSA-N 302.115 1.991 30 40 DDEB C#CCOc1ccc([C@@H]2CC(=O)N=C3NC=NN32)cc1OCC 38200842 ZOZXZEPZJZSUQG-LBPRGKRZSA-N 312.329 1.273 30 40 DDEB N#Cc1cccc(CNC[C@H]([C@@H]2CCOC2)N2CCOCC2)c1 30665525 VRMXLNCYXYJLAZ-QZTJIDSGSA-N 315.417 1.385 30 40 DDEB C/N=C(/NCCSc1ccccc1F)NCc1ncnn1C 86669814 KLWWBGSIJIBUJB-UHFFFAOYSA-N 322.413 1.412 30 40 DDEB Cc1ncsc1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225802442 NIRIGHZDIATYOO-JTQLQIEISA-N 315.358 1.407 30 40 DDEB COc1ccc2c(c1)OC[C@@H](/C(O)=N/S(=O)(=O)C(C)C)C2 50206860 LOKGBWWAPGVCTL-NSHDSACASA-N 313.375 1.941 30 40 DDEB C=CCNC(=O)[C@@H](C)Sc1nc(C(=O)OCC)ccc1C#N 32899304 BWFMPSBDIWTQSG-SNVBAGLBSA-N 319.386 1.913 30 40 DDEB CCS(=O)(=O)C(CCC#N)(CCC#N)S(=O)(=O)CC 1703853 BEXHEVPDSQMDPC-UHFFFAOYSA-N 306.409 1.160 30 40 DDEB C=CCNC(=O)COc1ccc(S(=O)(=O)NCCC)cc1 6880392 DTGMULYFEGMOSD-UHFFFAOYSA-N 312.391 1.056 30 40 DDEB N#Cc1ccccc1N1CCCN(C(=O)[C@@H]2COCCO2)CC1 46851445 OAFOKJMGUJUDBK-INIZCTEOSA-N 315.373 1.012 30 40 DDEB C#CCN1CCN(C(=O)c2cc(OCC(F)F)ccn2)CC1 96496548 TYPRYUQWNJHXNV-UHFFFAOYSA-N 309.316 1.117 30 40 DDEB N/C(=N/CCOc1ncccc1C(F)(F)F)N1CCOCC1 95972374 OTSPPBGGGHFQTC-UHFFFAOYSA-N 318.299 1.126 30 40 DDEB CCOc1cc(/C=N\n2cnnc2)cc([N+](=O)[O-])c1OCC 36476566 PXSBZEVAHDJIMP-APSNUPSMSA-N 305.294 1.866 30 40 DDEB CC(C)[C@H](/C(O)=N/S(C)(=O)=O)n1nnc(-c2ccccc2)n1 65764047 FDTCBUCTCFMBBE-LLVKDONJSA-N 323.378 1.453 30 40 DDEB C[C@@](O)(CC(=O)NCC1CCN(CC#N)CC1)c1ccccc1 97059447 JQYBVJHPLKIMCW-GOSISDBHSA-N 315.417 1.636 30 40 DDEB C/N=C1/S[C@@H](C(=O)Nc2cccc(C(=O)O)c2)CC(=O)N1C 18021156 VKSLNIKNVAIGTN-KDGRRTAISA-N 321.358 1.273 30 40 DDEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1F)OC 813450 MQQFKEUBOUIOOV-CQSZACIVSA-N 323.320 1.729 30 40 DDEB COC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C#N)cc1 7246287 HIJKKMJHWQAANI-ZDUSSCGKSA-N 310.375 1.424 30 40 DDEB C=CCNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O 3319989 GREYUUILAZFDTP-UHFFFAOYSA-N 302.355 1.651 30 40 DDEB Cc1ccc(S(=O)(=O)N[C@H](C)C#N)cc1Br 95439284 JCRXJYUZXIXOBS-MRVPVSSYSA-N 303.181 1.948 30 40 DDEB CCOC(=O)c1nnsc1N/N=C/c1ccc2c(c1)OCO2 4478096 VNFOWTJUQNXUTQ-MKMNVTDBSA-N 320.330 1.890 30 40 DDEB COc1cc(C(=S)N2CCN(CCC#N)CC2)ccc1O 20290645 XBBQFPXJYNIQGR-UHFFFAOYSA-N 305.403 1.608 30 40 DDEB C/N=C(/NCC[C@@H]1CCCO1)NC[C@H]1COc2ccccc2O1 73713524 WHMKVJIDAHIKSV-KBPBESRZSA-N 319.405 1.561 30 40 DDEB COc1cc(/C=N/n2c(C)n[nH]c2=S)cc([N+](=O)[O-])c1O 20164006 LXIVBMVSIZCTQW-LFYBBSHMSA-N 309.307 1.754 30 40 DDEB NC(=O)COc1ccc(/C=N\c2ccc(O)c(C(=O)O)c2)cc1 408905816 FEWPOONBVQCFDS-LSCVHKIXSA-N 314.297 1.705 30 40 DDEB N#Cc1ccccc1OC[C@@H](O)CN[C@H]1CCc2n[nH]cc2C1 530231704 KXXJRMNASDEOGX-GJZGRUSLSA-N 312.373 1.168 30 40 DDEB CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 254447603 DQCWKKAIMPSTSC-DARAHFNDSA-N 309.369 1.894 30 40 DDEB CN(c1ncnc2sccc12)C1CN(c2nccnc2C#N)C1 1776008841 QDRMAWYILIICSW-UHFFFAOYSA-N 323.385 1.678 30 40 DDEB N#Cc1ccccc1-c1ccccc1C(=O)N1CCNC(=O)C1 52837334 MOLJYVLLWZGZCF-UHFFFAOYSA-N 305.337 1.797 30 40 DDEB Cc1ccc(C)n1CC(=O)OCC(=O)N[C@@](C)(C#N)C1CC1 84191300 LDSWLQFZIVCFEE-INIZCTEOSA-N 303.362 1.457 30 40 DDEB COC(=O)[C@@H]1C(=O)C=C(C)[C@@H](C(=O)OC)[C@@H]1c1ccccc1 5028784 GSANYMHTZKJLTH-QLFBSQMISA-N 302.326 1.878 30 40 DDEB Cc1c(/C=N/N2CCOCC2)c(=O)n(-c2ccccc2)n1C 16249059 BQZLNRYMVBOESK-SFQUDFHCSA-N 300.362 1.151 30 40 DDEB CCOC(=O)NC(=O)/C(C#N)=N\Nc1ccc(OCC)cc1 5465614 CNZYLRJXODNTST-PDGQHHTCSA-N 304.306 1.649 30 40 DDEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)c3cc(OC)no3)[C@@H]2C1 1565554777 ZPBWJEMDPDQRBW-XQQFMLRXSA-N 322.361 1.505 30 40 DDEB COCCN1CCC2(C1)CN(C(=O)Cc1ccc(C#N)cc1)C2 1565551580 PICNKCCQOJKPLD-UHFFFAOYSA-N 313.401 1.281 30 40 DDEB CC(C)[C@@H]1SC(N/N=C/c2ccc3c(c2)OCO3)=NC1=O 221727 PRAXKRWHCNIJJQ-FCGPPKDQSA-N 305.359 1.993 30 40 DDEB C=CCNC(=O)[C@@H](C)Nc1ccc(NS(C)(=O)=O)c(C)c1 32771620 HFOKKQGOTKEUIH-LLVKDONJSA-N 311.407 1.469 30 40 DDEB C=C(Cl)CN(CC(=O)NC(N)=O)[C@@H]1CCc2ccccc21 65609436 QYTHIQASIIHIOS-CYBMUJFWSA-N 307.781 1.923 30 40 DDEB C=CCNC(=O)[C@H](C)N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 71912061 IGLTZBDCDPZOHQ-RYUDHWBXSA-N 319.365 1.167 30 40 DDEB N#CCN(C(=O)C[C@H]1CN(Cc2ccccc2)CCO1)C1CC1 74724946 GVBMJHLACMPKPB-KRWDZBQOSA-N 313.401 1.792 30 40 DDEB CN(C)C(=O)N1CC[C@]2(CC(=O)N(c3cccc(C#N)c3)C2)C1 96238899 RWLAPCBSUJACLL-KRWDZBQOSA-N 312.373 1.669 30 40 DDEB CNC(=O)CNC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 76082056 JNOGXTXHEVEXMX-UHFFFAOYSA-N 300.240 1.445 30 40 DDEB CCN=c1nc(N2CCN(c3cccc(C#N)n3)CC2)cc(C)[nH]1 1888853097 LHLFRCFYRQPNNP-UHFFFAOYSA-N 323.404 1.232 30 40 DDEB CC/N=C1\NC(=O)[C@@H](CC(=O)NCCc2ccccc2)S1 7736109 UKPUDVJFEDHXIW-GFCCVEGCSA-N 305.403 1.343 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1 102762947 QOFNGROXVCJZKE-YPMHNXCESA-N 305.378 1.013 30 40 DDEB C=CCNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)CC 36147641 VWTZCNYBNLHBOW-AWEZNQCLSA-N 308.403 1.065 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 12614756 KWTZWUJWJLTHRW-TXEJJXNPSA-N 304.346 1.581 30 40 DDEB C[C@@H](CC#N)NS(=O)(=O)c1cc(Cl)cc2c1OCC2 96009891 YACGGYHXPVAFBI-QMMMGPOBSA-N 300.767 1.855 30 40 DDEB Cn1nccc1/C=C/C(=O)c1ccc(S(C)(=O)=O)c(F)c1 95961404 YCWYCZVVYKRDJL-SNAWJCMRSA-N 308.334 1.859 30 40 DDEB Cc1ccccc1NC(=O)CSc1nc(=O)[nH]c(C)c1C#N 32776341 WVVVRFUEOKBKET-UHFFFAOYSA-N 314.370 1.989 30 40 DDEB C=CCOc1ccccc1CNC(=O)N[C@@H]1CC[S@](=O)C1 531886994 YJIGPBHETRKMBF-ASSNKEHSSA-N 308.403 1.572 30 40 DDEB CC/N=C(/NCc1nnc2n1CCC2)NCC(C1CC1)C1CC1 73400820 HBCKBAJVZOPTDJ-UHFFFAOYSA-N 316.453 1.716 30 40 DDEB C[C@H]1CN(C(=O)c2ccnnc2)CC[C@H]1Nc1ccc(C#N)nn1 1063798808 ATZPSVLASSAAGH-SMDDNHRTSA-N 323.360 1.101 30 40 DDEB C=CC[C@@H](C)NC(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 87107031 FBQXNKDZXWZRHQ-CABCVRRESA-N 322.453 1.289 30 40 DDEB C=CCN1CCOC[C@]2(C1)CN(Cc1ccsc1)CCO2 96049784 BRSACVVMRUYPLV-INIZCTEOSA-N 308.447 1.837 30 40 DDEB C[C@@H]1CC[C@H](C(=O)O)N1S(=O)(=O)c1ccc(C#N)c(F)c1 593222643 QOXZALFQPDDRJC-PRHODGIISA-N 312.322 1.324 30 40 DDEB COc1ccc(/C=N/C2=NNC(=O)[C@H](CC(=O)O)S2)cc1 31923 OWNGXBFIRHMHMO-UQDQQJHMSA-N 307.331 1.091 30 40 DDEB O=S(=O)(N/N=C/c1ccc2c(c1)OCO2)c1ccccc1 3154307 VKAMROFSOFVLAU-OQLLNIDSSA-N 304.327 1.728 30 40 DDEB CN1CCCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 201412236 ZNFYRODGOMBSIZ-UHFFFAOYSA-N 317.242 1.523 30 40 DDEB CN1C(=O)/C(=N\n2cnc3ccccc3c2=O)c2ccccc21 8091850 AMSLFVYPDHJRHI-CYVLTUHYSA-N 304.309 1.625 30 40 DDEB N#Cc1ccc(OCCOC(=O)CN2CCCCCC2=O)cc1 11385058 GFQQLOIUVNZAMX-UHFFFAOYSA-N 316.357 1.883 30 40 DDEB N#Cc1cccc(N2CCO[C@@H](C(=O)N3CCCCC3)C2)n1 1888891009 VXSYTWDRWORPDK-CQSZACIVSA-N 300.362 1.171 30 40 DDEB O=[N+]([O-])c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 3907024 ACGXVHJPOSRLEF-UWVGGRQHSA-N 313.360 1.084 30 40 DDEB C=CCOc1ccc(CN(C)CN2C(=O)C(=O)N(C)C2=O)cc1 23384630 JYMLLROEKBQYQX-UHFFFAOYSA-N 317.345 1.061 30 40 DDEB C#CCOc1ccc(CN2CC[C@@H](S(=O)(=O)NCC)C2)cc1 97051669 MKXABMZALUWVRP-MRXNPFEDSA-N 322.430 1.212 30 40 DDEB C[C@@H]1C[C@@H]1N/C(=N\C[C@@H]1CCCO1)NCc1nc(C2CC2)no1 195564424 VCTHBXWZHSNWEW-WXHSDQCUSA-N 319.409 1.570 30 40 DDEB CN(C)C[C@H]1OC[C@H]2CN(C(=O)c3ccc(C#N)cc3)CC[C@@H]12 96187307 MPXCHVXOMZKZJV-BRWVUGGUSA-N 313.401 1.597 30 40 DDEB Cn1ncnc1CN1CCC[C@@H](COc2cc(C#N)ccn2)C1 1775996120 WGJBHKKMEQAFTG-CQSZACIVSA-N 312.377 1.373 30 40 DDEB Cc1ccc([C@]23O[C@H]2C(=O)[C@H]2[C@@H](C3=O)[C@@H]3C[C@@H]2[C@H]2O[C@H]32)cc1C 101239262 MNUNMXLALONTJK-JMHNVZEASA-N 310.349 1.699 30 40 DDEB C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccncc2)c1 12549950 RBEGHJKGGBRBKB-UHFFFAOYSA-N 317.370 1.798 30 40 DDEB COc1cc(CC(=O)N(C)C[C@H](C)C#N)cc(OC)c1OC 58210271 KPYBDTKGAPGINY-LLVKDONJSA-N 306.362 1.873 30 40 DDEB CCN/C(=N\CCOCC/N=C(\NCC)SC)SC 4514967 CZNMUJWXDZKNKE-UHFFFAOYSA-N 306.501 1.660 30 40 DDEB COCCN/C(=N/C1CC1)NCCCc1nc2ccccc2[nH]1 71804054 HGKCWWUJVGNSHZ-UHFFFAOYSA-N 315.421 1.840 30 40 DDEB CCCn1c(SCC(=O)Nc2ccc(C#N)cc2)n[nH]c1=O 5966118 GPZOKEHLMFBHJM-UHFFFAOYSA-N 317.374 1.584 30 40 DDEB Cc1cc(C#N)ccc1S(=O)(=O)N[C@@H](C)c1cn(C)nc1C 71920979 OYPDEFZMIZYMEW-LBPRGKRZSA-N 318.402 1.948 30 40 DDEB N#C[C@@H]1CN(C(=O)C2=CCCCO2)CCN1Cc1ccccc1 73681415 YTDMAKRWKAHJKG-MRXNPFEDSA-N 311.385 1.917 30 40 DDEB N#Cc1ccc(Cl)cc1N1CCC(CS(N)(=O)=O)CC1 75051030 GGHPJDRTMSAQOT-UHFFFAOYSA-N 313.810 1.717 30 40 DDEB Cc1cc(C)c(CNC(=O)NCc2cccc(C#N)c2)c(=O)[nH]1 75111117 ABKPOZJNTJAHMA-UHFFFAOYSA-N 310.357 1.863 30 40 DDEB CC1=CC(=O)/C(=C\NCc2nc(-c3ccco3)no2)C(=O)O1 1547200952 PNGBHKLXHQUNMN-RMKNXTFCSA-N 301.258 1.333 30 40 DDEB CCNC(=O)[C@@H](C)NC(=O)c1c(C)oc(-n2cccc2)c1C#N 32739401 YMYBKWSLGVJVGE-SNVBAGLBSA-N 314.345 1.505 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C=O 225639589 TVPRHHTXUTZCQW-MGPQQGTHSA-N 307.327 1.025 30 40 DDEB COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)c1 17857416 RCHIQBGLAIVPBJ-CQSZACIVSA-N 316.313 1.512 30 40 DDEB N#C[C@@H](C(=O)Cn1ccccc1=O)c1nnc2n1CCCCC2 41509598 WAHJURCLSCQGLC-LBPRGKRZSA-N 311.345 1.043 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C[C@H]2CCCO2)CC1 24153685 CQESTUGZORBMOG-OAHLLOKOSA-N 316.361 1.767 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@H](C)C1 11497765 BSMUDNKQLKPNAF-SNVBAGLBSA-N 303.362 1.043 30 40 DDEB O/C(CN1CCN(c2nccs2)CC1)=N\c1nncs1 45810565 IZYURSIJRDUUTN-UHFFFAOYSA-N 310.408 1.405 30 40 DDEB CCCn1cc(/C=C/C(=O)c2c(O)[nH]c(=O)sc2=O)cn1 71785022 ZPJXKTHJXVQEPJ-ONEGZZNKSA-N 307.331 1.005 30 40 DDEB O=C1CCCC2=C1[C@H](c1ccncc1)c1c([nH]c(=O)[nH]c1=O)N2 6817080 HQWAMNZUNACKLJ-NSHDSACASA-N 310.313 1.023 30 40 DDEB COc1ccc(CCn2c(O)cc(C)c(C#N)c2=O)cc1OC 6881231 UHSGTVVDGNGTKC-UHFFFAOYSA-N 314.341 1.994 30 40 DDEB CC(C)(C)[C@@H](C#N)NC(=O)CSc1nnc(S)s1 85437233 CQNNDASTXCRTFX-ZCFIWIBFSA-N 302.450 1.973 30 40 DDEB C=CCN1CCN(C(=O)c2cn(-c3ccc(C)cc3)nn2)CC1 67263004 PILVULNXWJMPSM-UHFFFAOYSA-N 311.389 1.520 30 40 DDEB N#Cc1ccc(N2CCC(N3CCS(=O)(=O)CC3)CC2)cc1 127146673 FNKBIFURTHQOFF-UHFFFAOYSA-N 319.430 1.257 30 40 DDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1nnsc1C 585108400 BDQCSNNDWFNRLL-GHMZBOCLSA-N 306.391 1.238 30 40 DDEB CCOC(=O)C/C(N)=N\Nc1cc(Cl)ccc1[N+](=O)[O-] 16682249 IMOOKMDTRZLWPV-UHFFFAOYSA-N 300.702 1.886 30 40 DDEB C=CCN1C(=O)C(=O)N(CC(=O)c2ccc(Cl)s2)C1=O 14069400 XCGOTINIPUUGMP-UHFFFAOYSA-N 312.734 1.561 30 40 DDEB N#Cc1cccc(CN2CCC(NS(=O)(=O)C3CC3)CC2)c1 593668521 LUYAITMAKGHTES-UHFFFAOYSA-N 319.430 1.604 30 40 DDEB C=CCNC(=S)N/N=C\c1cc(OC)c(O)c([N+](=O)[O-])c1 12418411 JEQYMISIIJUMRE-AUWJEWJLSA-N 310.335 1.293 30 40 DDEB CS(=O)(=O)Nc1cccc(CNc2ncccc2C#N)c1 24114952 FNJWUNGGUSQKRW-UHFFFAOYSA-N 302.359 1.937 30 40 DDEB C[C@H](N[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C)c1ccc(C#N)cc1 107058691 YBKNYUMIVUXZMD-HEHGZKQESA-N 321.446 1.879 30 40 DDEB C#CCN(Cc1ccc(C)cc1)C(=O)CNC(=O)c1ccoc1 58379502 PJTNMUXEAGWSDP-UHFFFAOYSA-N 310.353 1.980 30 40 DDEB N#Cc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 9338370 CFSHMVOTRRQOCS-UHFFFAOYSA-N 315.310 1.794 30 40 DDEB CC(C)(O)CN1CCN(C(=O)Cc2ccc(C#N)cc2)CC1 69951200 HJWZOCBCBKRKTB-UHFFFAOYSA-N 301.390 1.016 30 40 DDEB N#Cc1c[nH]c(C(=O)NC2CCN(C(=O)c3ccccc3)CC2)c1 97212826 OPCQPCDPLBHJDX-UHFFFAOYSA-N 322.368 1.921 30 40 DDEB Cc1ccc([C@@]23O[C@H]2C(=O)[C@H]2[C@@H](C3=O)[C@H]3C[C@@H]2[C@H]2O[C@@H]32)cc1C 170621252 MNUNMXLALONTJK-BCGFFPKUSA-N 310.349 1.699 30 40 DDEB C[C@H](/N=C(/O)N1CCC(Cn2ccnn2)CC1)[C@H]1CCCOC1 329513882 NYGQXHOHQIPBLZ-ZFWWWQNUSA-N 321.425 1.719 30 40 DDEB C=CCN1CC[C@]2(CN(C(=O)c3cncc(C)c3)C[C@H]2C)C1=O 96201692 PNRLXYWIUCGWRS-RDTXWAMCSA-N 313.401 1.887 30 40 DDEB Cn1ncc2c(NCCNc3cccc(F)c3C#N)ncnc21 52312705 NSRZOKYNJASDCN-UHFFFAOYSA-N 311.324 1.898 30 40 DDEB N#Cc1ccc(OC[C@H](O)Cn2cc([N+](=O)[O-])ccc2=O)cc1 14053592 GSRUREPBZZHMAT-CYBMUJFWSA-N 315.285 1.068 30 40 DDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1ccc(C)nc1)CCO2 107720756 YROHCXYJDGJFPR-BZUAXINKSA-N 302.374 1.965 30 40 DDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1ccco1 3211910 NDKPYFVSADZWNL-UHFFFAOYSA-N 323.312 1.013 30 40 DDEB C=CCN(C(=O)c1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 58341535 MPPDWZBZWHNMCH-CQSZACIVSA-N 304.371 1.374 30 40 DDEB N#Cc1nc(-c2ccccc2)oc1N[C@@H]1CCS(=O)(=O)C1 27061832 RZLNPXIUQHOXQK-LLVKDONJSA-N 303.343 1.812 30 40 DDEB CCNC(=O)CN/C(=N\[C@@H](C)[C@@H]1CCCO1)NC1CCCC1 69657800 BDXNRJYYZUHSNL-JSGCOSHPSA-N 310.442 1.168 30 40 DDEB CCN(CC)CC(=O)N1CCCN(c2ccccc2C#N)CC1 71829217 SEEFASMIRVWZSY-UHFFFAOYSA-N 314.433 1.939 30 40 DDEB N#Cc1cccc(/C=C/C(=O)N[C@@H]2CCCS(=O)(=O)C2)c1 72284798 NVIXHNHFGLKINR-PSKZRQQASA-N 304.371 1.265 30 40 DDEB Cc1ccn(CCCN2C(=O)c3ccccc3C2=O)c(=O)c1C#N 97141215 SEMSYDBRNWNQFG-UHFFFAOYSA-N 321.336 1.715 30 40 DDEB c1cn(CCN/C(=N/C[C@H]2CCCO2)NC2CCCC2)cn1 73459820 FLRBNTBETJSSEJ-OAHLLOKOSA-N 305.426 1.540 30 40 DDEB COC(=O)CN(CC#N)C(=O)c1cc(F)c([N+](=O)[O-])cc1F 95971816 HCLJYWDVDMCROY-UHFFFAOYSA-N 313.216 1.012 30 40 DDEB CCOc1cc(/C=N/Nc2nnn[nH]2)cc([N+](=O)[O-])c1OCC 9972309 CFWVYPITDTXYAM-NTUHNPAUSA-N 321.297 1.351 30 40 DDEB O=C(NCC#CCN1CCOCC1)c1cccc2ccccc12 75164845 ITCJXZDLXBFGBL-UHFFFAOYSA-N 308.381 1.905 30 40 DDEB C[C@H]1C[C@H](C/N=C(/N)N2CCOCC2)CN1Cc1ccccc1 136874264 ZZHSODUXLAWJEP-DOTOQJQBSA-N 316.449 1.544 30 40 DDEB O=C1C=C[C@@]2([N+](=O)[O-])CN(Cc3ccccc3)C[C@@]1([N+](=O)[O-])C2 138757416 CDMIBGNPCQFODQ-GJZGRUSLSA-N 317.301 1.062 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)CC[C@@H]3CCCO3)CC2)nc1 71820642 QDZGWJAVADSZML-HNNXBMFYSA-N 314.389 1.561 30 40 DDEB N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12 96270298 MTHMMXFBHKGAAI-LBPRGKRZSA-N 308.341 1.479 30 40 DDEB N#C[C@H](C(=O)C[C@@H]1CCCO1)C(=O)NCCc1ccccc1 103504331 OICOILGEOPUZKK-LSDHHAIUSA-N 300.358 1.623 30 40 DDEB C=CCNC(=O)CCn1c(=O)cc(C(F)F)c2cn(CC)nc21 36621274 SFCZZTKVPPDCRO-UHFFFAOYSA-N 324.331 1.848 30 40 DDEB COc1ccc(CC(=S)N/N=C\C(C)=N/NC(N)=S)cc1 26504815 YGXKHNFZRMGHEX-SRKDFGFSSA-N 323.447 1.350 30 40 DDEB Cc1[nH]c(NC(=O)CSc2nc(N)cc(N)n2)c(C#N)c1C 15081437 ZWLBCMHBLQWSQE-UHFFFAOYSA-N 317.378 1.188 30 40 DDEB Cc1nc(/N=C(/N)Nc2ccc(Cl)cc2)[nH]c(=O)c1CC#N 20503052 CQZBSMXFBCAICE-UHFFFAOYSA-N 316.752 1.856 30 40 DDEB N#CC1(NC(=O)CN2CCCC[C@@H]2Cn2cccn2)CCCC1 70021814 YFCZMYGTYXMYAG-OAHLLOKOSA-N 315.421 1.690 30 40 DDEB Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1 18199480 FICCJVDEWLPILZ-ZDUSSCGKSA-N 323.352 1.936 30 40 DDEB Cc1cc([C@H]2CCCN(CC(=O)NC3(C#N)CCCC3)C2)n[nH]1 84110921 LILXDMRTJHGSMF-AWEZNQCLSA-N 315.421 1.850 30 40 DDEB N#Cc1ccc(N2CCN(c3ccc(C4CC4)nn3)CC2)nc1 1776008940 SLQNWZYDJFLHPP-UHFFFAOYSA-N 306.373 1.947 30 40 DDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2cccnc2)CC1 40512066 JPUDZNDOCZTSQB-UHFFFAOYSA-N 323.356 1.781 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(F)cc3)[C@]12C#N 100198907 IQIFVAFWCNUUBH-BNOWGMLFSA-N 300.293 1.260 30 40 DDEB CO[C@@H]1C[C@H](O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O1 4994950 PNKAKHFURWYOSW-VZZFWQQMSA-N 316.375 1.211 30 40 DDEB N#CCCN(CCC#N)C(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 4998686 NQACLOXHRALCGE-CQSZACIVSA-N 310.357 1.695 30 40 DDEB CCc1nnc(Sc2nc(C)cc(COC)c2C#N)n1N 6713829 CJLAWNBORONJOX-UHFFFAOYSA-N 304.379 1.427 30 40 DDEB O=C(NCC#Cc1ccccc1)[C@H]1CC(=O)N(C2CCCC2)C1 55317141 YEPNGVMWNXGJPY-INIZCTEOSA-N 310.397 1.945 30 40 DDEB CCCN(CC#N)C(=O)c1nc(S(C)(=O)=O)n2ccccc12 58306288 HNRZCRHZKHSCPY-UHFFFAOYSA-N 320.374 1.114 30 40 DDEB N#CCCN(C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])c1ccc2c(c1)OCCO2 71900176 QWYVANHJFWXDHV-NEPJUHHUSA-N 317.301 1.370 30 40 DDEB C=CCN1CC[C@H]2O[C@H](C(=O)NCc3cccnc3)CC[C@H]21 96100058 TWLOAQFKEUCFDO-OAGGEKHMSA-N 301.390 1.506 30 40 DDEB N#Cc1cnc(N2CCC[C@H](N3CCNCC3=O)C2)c(Cl)c1 333886218 FVQAUQSEOUZAEW-LBPRGKRZSA-N 319.796 1.007 30 40 DDEB CCOc1cc(/C=C/C(=O)N2CCOC[C@@H]2C#N)ccc1OC 76042326 JRPCKVJTYTYXLB-DYLGSBMWSA-N 316.357 1.858 30 40 DDEB NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1 12229718 AKWGNINRMOKWKG-UHFFFAOYSA-N 313.401 1.567 30 40 DDEB C#CCN1CCCC[C@H]1C(=O)N1CCC[C@H](n2ccnc2)C1 72254972 DRQCACKDDGQURP-HOTGVXAUSA-N 300.406 1.534 30 40 DDEB N#Cc1cccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)c1 42007691 MNNRJPQKOBWFTN-UHFFFAOYSA-N 314.366 1.972 30 40 DDEB C[C@@]1(CCOCc2ccccc2)NC(=O)N(CCC#N)C1=O 1668109 YPWKFTAAFUGSQQ-INIZCTEOSA-N 301.346 1.817 30 40 DDEB N#Cc1ccc(N[C@H](Cc2ccccc2)C(N)=O)c([N+](=O)[O-])c1 95975074 NUCCKVGLXICNOM-CQSZACIVSA-N 310.313 1.975 30 40 DDEB N#Cc1c(CSCC(=O)O)cc(=O)n2c1[nH]c1ccccc12 2650682 OMVYFKKJFSXYQO-UHFFFAOYSA-N 313.338 1.970 30 40 DDEB CS(=O)(=O)/N=C(\O)[C@H]1CCCN1C(=O)c1cccs1 48478919 UPQAJYMELGPPDD-MRVPVSSYSA-N 302.377 1.269 30 40 DDEB COc1cc(C(=O)O)ccc1OCC(=O)N[C@@](C)(C#N)C1CC1 13420027 RJLYHKDHHQBBNS-INIZCTEOSA-N 318.329 1.581 30 40 DDEB N#Cc1ccc(NC(=O)c2ccc(-n3cncn3)c(F)c2)nc1 95413210 ODYFPOXWSJEYTG-UHFFFAOYSA-N 308.276 1.925 30 40 DDEB CN(CC(=O)NC1CC1)C(=O)COc1ccc(C#N)cc1Cl 7857415 MHFXYFPWLVPFPN-UHFFFAOYSA-N 321.764 1.327 30 40 DDEB C=CCNC(=O)[C@@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 33654353 HNHBPIKENIBKBE-CYBMUJFWSA-N 310.419 1.760 30 40 DDEB C/N=C1/S[C@H](CC(=O)Nc2ccc(OC)cc2)C(=O)N1C 100865934 WKRSXOWECODOSU-BFWGRDPESA-N 307.375 1.583 30 40 DDEB C=CCN(CC=C)C(=O)CN1CC(=O)Oc2ccc(C)cc21 31846284 OMOKKVWNUQAJLZ-UHFFFAOYSA-N 300.358 1.921 30 40 DDEB CN1CC[C@H](/C(O)=N/c2nc(-c3ccccn3)n[nH]2)CC1=O 53526531 ARZAFQJEXSFKFL-VIFPVBQESA-N 300.322 1.323 30 40 DDEB COc1ccnc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1 47693934 VWURCGOQTYKJHJ-UHFFFAOYSA-N 323.356 1.319 30 40 DDEB N#Cc1ccc(CNC(=O)N2CCN(CC(F)F)CC2)cc1 57991802 FBDHMWGNIWLORG-UHFFFAOYSA-N 308.332 1.651 30 40 DDEB O=C1/C(=C\N2CCC3(CC2)OCCO3)Oc2cc(O)ccc21 103025098 RDYSLXCEXOQXSN-GXDHUFHOSA-N 303.314 1.648 30 40 DDEB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)OCC#N)cc1 19484207 WUPSKNWRBJHDCS-UHFFFAOYSA-N 324.402 1.716 30 40 DDEB Cn1c(NCc2ccccc2Cl)c(C#N)c(=O)n(C)c1=O 13104307 FMYVRYAHCSVVMA-UHFFFAOYSA-N 304.737 1.221 30 40 DDEB CN(C)c1ccc(Nc2ncnc3c2cnn3CCC#N)cn1 65520306 LPBWARDBFKGGTG-UHFFFAOYSA-N 308.349 1.945 30 40 DDEB O=S1(=O)CC/C(=N\N2CCOCC2)c2cc(Cl)ccc21 71793369 WUJVHEVBYPBAFT-NTCAYCPXSA-N 314.794 1.554 30 40 DDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCC(C(=O)O)CC1 72280270 OMGTUOWSOPSESP-NSHDSACASA-N 302.330 1.649 30 40 DDEB C[C@H](C/N=C(/N)N1CCOCC1)c1nc(-c2ccccc2)no1 89595367 FTMCQNJMKZYODH-GFCCVEGCSA-N 315.377 1.487 30 40 DDEB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)Cn1cnc(C#N)n1 21914192 GEVHMAUQVRIIOA-UHFFFAOYSA-N 301.306 1.154 30 40 DDEB C#CCCN1CCN(C(=O)c2ccc3c(c2)COCO3)CC1 73228447 BUHUCUFWSNLXMN-UHFFFAOYSA-N 300.358 1.334 30 40 DDEB N#Cc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1 96493075 NTQVPPSOYKISFD-UHFFFAOYSA-N 323.400 1.489 30 40 DDEB CNC(=O)C[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21 585095148 FHKDSVBSEYCIAS-OAHLLOKOSA-N 323.356 1.088 30 40 DDEB CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1OC(C)=O 4491366 CXCIXCZATNMCQF-LZYBPNLTSA-N 318.337 1.070 30 40 DDEB C=CCSC(=O)[C@@H]1C(=O)NC(=O)[C@@H](C#N)C12CCCCC2 4619408 SEJGOFFHGXWZTN-MNOVXSKESA-N 306.387 1.795 30 40 DDEB O=C(O)C[C@@H]1C(=O)N2CCCNC2=C1C(=O)c1ccc(F)cc1 103584666 UOZHJMZOLZTJKI-NSHDSACASA-N 318.304 1.146 30 40 DDEB N#Cc1ccc(C(=O)OCC(=O)Nc2nccs2)c(F)c1 4813659 ILNFVBJRNBBOBS-UHFFFAOYSA-N 305.290 1.949 30 40 DDEB Cc1nn(CC(=O)Nc2sccc2C#N)c(=O)c(C#N)c1C 8251595 UJHYVOJYHBCVDZ-UHFFFAOYSA-N 313.342 1.304 30 40 DDEB C=CC/N=C(/NCCC)NCCCS(=O)(=O)c1ccccc1 95397052 IPCAUDHXAAQHGN-UHFFFAOYSA-N 323.462 1.982 30 40 DDEB CCN(CC)c1cc(C)c(C#N)c(N2CCN(CCO)CC2)n1 71283419 YTUAVOBSLCWFLP-UHFFFAOYSA-N 317.437 1.222 30 40 DDEB CC12CN3CN(C1)CC(C)(C3)C2/N=C1/C(=O)Nc2ccccc21 32104407 CPVOEAAWRWRFRF-UHFFFAOYSA-N 310.401 1.411 30 40 DDEB Cn1cc(C(=O)N2CCN(CCC#N)CC2)c2ccccc2c1=O 96231268 NJEAFGAETMIZJQ-UHFFFAOYSA-N 324.384 1.210 30 40 DDEB CC[C@H](CNC(=O)COc1cccc(C#N)c1)N1CCCC1 69530861 YWVHZBNWNOBSFC-OAHLLOKOSA-N 301.390 1.928 30 40 DDEB COC(=O)[C@H](C#N)[C@@](C#N)(C(=O)OC)[C@@H]1CCCCCCC1=O 85409310 LHCMXSTVBVFKTQ-WQGACYEGSA-N 320.345 1.522 30 40 DDEB C[C@@H](O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 95433451 SVUKBRZVRGUAKO-IUODEOHRSA-N 308.403 1.481 30 40 DDEB CCN1C(=O)CS/C1=N/S(=O)(=O)c1ccc(F)cc1 100895809 QCVYABZDAIQHHP-ACCUITESSA-N 302.352 1.466 30 40 DDEB C=CCn1cnnc1SCC(=O)NCc1cccc(OC)c1 32731671 AOODVHDTMABSQF-UHFFFAOYSA-N 318.402 1.881 30 40 DDEB C=CCNC(=O)[C@H](C)SCc1nnnn1-c1ccccc1 32772114 DCPXZUHUIRICFG-NSHDSACASA-N 303.391 1.586 30 40 DDEB CCCN(Cc1ccc(C#N)cc1)Cn1cc(C(=O)OC)nn1 54516005 IIQUVFOPCULTBY-UHFFFAOYSA-N 313.361 1.806 30 40 DDEB CCc1nnc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1N 6489988 FARMZLOJKIGFQY-MKMNVTDBSA-N 309.717 1.562 30 40 DDEB CNC(=O)CO/N=C(/N)c1cccnc1Oc1ccccc1 58407380 KYMBYKLUPLNJMM-UHFFFAOYSA-N 300.318 1.257 30 40 DDEB COC(=O)c1ccc(/C=N/OCC(=O)Nc2cc(C)on2)cc1 2664137 POYMFCHHJUZORQ-LZYBPNLTSA-N 317.301 1.759 30 40 DDEB C=CCNc1nc(C(=O)OCC(=O)Nc2cc(C)on2)cs1 3568767 LERBKIACVCEQAG-UHFFFAOYSA-N 322.346 1.833 30 40 DDEB CCn1c(C)[n+](CCCS(=O)(=O)O)c2cc(C#N)ccc21 3619634 BYSHIRLWRJNDLW-UHFFFAOYSA-O 308.383 1.407 30 40 DDEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 4083987 PBKYDIDYECMRHV-ZDUSSCGKSA-N 317.301 1.952 30 40 DDEB O=C(N[C@@H]1C/C(=N/O)c2cc3c(cc21)OCO3)C(F)(F)F 6240113 VZPDHWQSJUAYNW-FAIFBIHDSA-N 302.208 1.717 30 40 DDEB N#Cc1ccsc1N1CC[C@@H](N2CC[C@H](CCO)C2)C1=O 83211787 UUTNWZKTRJBJPS-DGCLKSJQSA-N 305.403 1.429 30 40 DDEB N#CCOC(=O)c1ccccc1S(=O)(=O)N1CCCCC1 6651813 YIHJKUHZDABURP-UHFFFAOYSA-N 308.359 1.542 30 40 DDEB N#Cc1c(NC(=O)NC[C@H]2CCCO2)sc2c1CCNC2 69325064 AWEFCMLECUZVCY-SECBINFHSA-N 306.391 1.566 30 40 DDEB Cc1cnn(C[C@@H]2CN(c3nnc(C)c(C)c3C#N)CCO2)c1 69454107 UVSRPWAINOJZSW-AWEZNQCLSA-N 312.377 1.375 30 40 DDEB CC/N=C(\NCCc1cnn(C)c1C)NCCN1CCCCC1 95975855 HOMIRXFLOGHRQS-UHFFFAOYSA-N 320.485 1.312 30 40 DDEB Fc1cnc(N/N=C\c2ccccc2)nc1N1CCOCC1 32170389 ZXEQYXKOUOXUQS-ZDLGFXPLSA-N 301.325 1.898 30 40 DDEB C[C@H](/N=C(/O)N1CCC(Cn2ccnn2)CC1)[C@@H]1CCCOC1 329513881 NYGQXHOHQIPBLZ-DZGCQCFKSA-N 321.425 1.719 30 40 DDEB N#Cc1ccc(CNC(=O)CCCCCN2CCNCC2)cc1 91294509 IFPDPLZEDHHFGI-UHFFFAOYSA-N 314.433 1.640 30 40 DDEB COc1ccc(OC)c(/C=N/n2c(=S)[nH]nc(C)c2=O)c1 137950 XIXBDGHTVHDFLM-VGOFMYFVSA-N 306.347 1.509 30 40 DDEB C[C@@H](C#N)CN(C)C(=O)c1ccc(Cl)c(S(C)(=O)=O)c1 58316494 NLRVPAIJANSAND-VIFPVBQESA-N 314.794 1.975 30 40 DDEB CCc1nnc(N/N=C/c2c[nH]nc2-c2ccc(F)cc2)n1N 4171342 ZCAQZCUFXPPILQ-QGMBQPNBSA-N 314.328 1.530 30 40 DDEB CC/N=C(\NCc1ccco1)NC[C@H]1CCCN1CCOC 71804040 GDUMTBNBUPQSPD-CQSZACIVSA-N 308.426 1.446 30 40 DDEB C=CCN/C(=N\CCCOC)NCCCOCc1ccco1 89410018 XAQLYOZCKPTRPY-UHFFFAOYSA-N 309.410 1.944 30 40 DDEB C#CCNC(=O)CNC(=O)CCc1ccc(Br)cc1 97011777 FLUVXPYTNFEHCG-UHFFFAOYSA-N 323.190 1.247 30 40 DDEB COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1O 409354176 ZNQQDRXTBMRDGE-UHFFFAOYSA-N 311.297 1.699 30 40 DDEB Cc1cc(C)nc([C@H](C#N)C(=O)CN2CCCCCC2=O)n1 78442052 ASNASGZHEWUGAU-CYBMUJFWSA-N 300.362 1.672 30 40 DDEB CN(C)Cc1cnc2n1CCN(Cc1cccc(C#N)c1)CC2 96196786 FGNUVKLCDVZRIA-UHFFFAOYSA-N 309.417 1.875 30 40 DDEB O=C(NCC#Cc1ccccc1)[C@@H]1CCCN(C(=O)C2CC2)C1 48775005 HAJMDLSJXGHRPV-QGZVFWFLSA-N 310.397 1.803 30 40 DDEB NC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cccnc1Cl 5774211 PDYWNTMLGVBASG-YBFXNURJSA-N 314.736 1.822 30 40 DDEB COC(=O)C[C@H](C)N1CCN(c2cccc(F)c2C#N)CC1 78985338 HJLVCCZFZIVKBV-LBPRGKRZSA-N 305.353 1.771 30 40 DDEB CN(C)/C=C/C(=O)c1ccn(S(=O)(=O)c2ccccc2)c1 1394542 RFINCEDZUUYHAO-MDZDMXLPSA-N 304.371 1.983 30 40 DDEB C=CCNC(=O)[C@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O 10359171 QIRJZNNPXGQMSD-ZDUSSCGKSA-N 310.419 1.760 30 40 DDEB CCOC(=O)C(=N/Nc1ccccc1C)/C(C)=N\NC(N)=S 104125024 QUGCTVAECSMDKS-CUIZHSSCSA-N 321.406 1.535 30 40 DDEB C[C@@]1(CO)CCC[C@H]1NS(=O)(=O)c1cccc(F)c1C#N 95442327 LIRDCGRAXXNMFV-KGLIPLIRSA-N 312.366 1.527 30 40 DDEB C#CCOc1ccc(CCNC(=O)CSc2ncn[nH]2)cc1 69431606 MUGMIJINTXVCHR-UHFFFAOYSA-N 316.386 1.268 30 40 DDEB CN(C)C(=NCCOc1ccc2c(c1)CCC(=O)N2)N(C)C 97001275 RSEJXTRKDADOOM-UHFFFAOYSA-N 304.394 1.429 30 40 DDEB CC(C)(C)[S@@](=O)CCNC(=O)NCc1cccc(C#N)c1 96408757 DBYLNDUDJXWOFD-OAQYLSRUSA-N 307.419 1.905 30 40 DDEB C[C@H]1CN(CCCNC(=O)c2ccc(C#N)cc2)C[C@H](C)O1 12974535 JEJIIIDEIANBDQ-KBPBESRZSA-N 301.390 1.787 30 40 DDEB COCCN1C(=O)[C@@H](CC(=O)OC)S/C1=N\c1ccccc1 16956716 JGJOCERCTWNTJJ-KXEGMRRWSA-N 322.386 1.828 30 40 DDEB CN(C)c1ccc(/C=C2\S/C(=N\CC(=O)O)NC2=O)cc1 16913929 BCTSECXVHDPPDA-XFFZJAGNSA-N 305.359 1.397 30 40 DDEB CCN1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101314849 WAACFZLSKQBQFZ-PPIUEQTRSA-N 324.427 1.417 30 40 DDEB CC1=C[C@@]2(C)[C@@H]([C@@H]3C(C)=C[C@]2(C)C(=O)[C@]3(C)O)[C@](C)(O)C1=O 101843513 WBZCZIHIHOEFJK-KSZMHMMESA-N 304.386 1.805 30 40 DDEB N#CC1CCN(C(=O)c2ccc3c(=O)[nH]c(S)nc3c2)CC1 58433705 GJZKBNLTCWPIPD-UHFFFAOYSA-N 314.370 1.588 30 40 DDEB Cc1noc(C)c1/C(O)=N/S(=O)(=O)Cc1ccc(C#N)cc1 48508194 QVAGVIGVHJJMNX-UHFFFAOYSA-N 319.342 1.998 30 40 DDEB COc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1[N+](=O)[O-] 3947099 BMSDHUKEEPBMDZ-VGOFMYFVSA-N 303.278 1.441 30 40 DDEB CCc1ncc(C(=O)NCCNc2ncccc2C#N)s1 65109296 GHEWZVOFFZEAOD-UHFFFAOYSA-N 301.375 1.814 30 40 DDEB CC(C)[C@H](/C(O)=N/c1ncn[nH]1)N1C(=O)c2ccccc2C1=O 4328106 XHZUPKPGIXKPCF-LLVKDONJSA-N 313.317 1.714 30 40 DDEB N#CC1(NC(=O)CSc2nnc(C3CC3)n2N)CCCCC1 8133507 OITYRMZBEHGQTD-UHFFFAOYSA-N 320.422 1.304 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)NCC[C@@H]1CCCNC1 70430980 LHVQJXUIRIPWCR-ZDUSSCGKSA-N 307.419 1.535 30 40 DDEB CNC(=O)[C@@H]1CC(=O)N=C(N/N=C(\C)c2cccs2)S1 8672387 CJDMJDXOYZCSEE-HXBVQPGFSA-N 310.404 1.196 30 40 DDEB C#CCNC(=O)c1cc(F)ccc1I 69321900 POBGSORTTRVGFY-UHFFFAOYSA-N 303.074 1.793 30 40 DDEB CC(C)Cn1cnc2c1c(=O)n(CCC#N)c(=O)n2CC(C)C 40461229 IDLJUXBFGQCDOD-UHFFFAOYSA-N 317.393 1.585 30 40 DDEB COc1c2c(cc3c1[C@@H](C#CCN(C)C)N(C)CC3)OCO2 487545 HCRWMYVSNAZZNT-CYBMUJFWSA-N 302.374 1.518 30 40 DDEB biogenic COc1cccc(/C=N/OC(=O)Cn2cc([N+](=O)[O-])cn2)c1 1001410 VQOCBDCESQZAFL-GIDUJCDVSA-N 304.262 1.377 30 40 DDEB CC[C@@H]1CN(CCOc2ccc(C#N)cc2)CCN1C[C@H](C)O 106929176 BJUDDYXICWJFFD-DOTOQJQBSA-N 317.433 1.714 30 40 DDEB C=CCn1nnc(NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)n1 10010735 DGPIQLBBRYFPGA-UHFFFAOYSA-N 318.293 1.418 30 40 DDEB C[C@@H](NC(=O)c1ccoc1)/C(O)=N/c1nc(C(F)(F)F)n[nH]1 44974624 XPRFVNMNJPXGAB-RXMQYKEDSA-N 317.227 1.823 30 40 DDEB COc1ccc(OC[C@H]2Cc3c(nc(N)c(C#N)c3N)O2)cc1 20389844 CTVUCGXXXAMFPQ-LLVKDONJSA-N 312.329 1.509 30 40 DDEB Cc1ccc(N/N=C(\C(=O)N2CCCC2)C(N)=S)cc1C 4477734 ZMKSHKKNQCIEJS-AQTBWJFISA-N 304.419 1.980 30 40 DDEB COc1ccc([C@H](NC(=O)Cn2cnc(C#N)n2)C(C)C)cc1 14144447 RQBBUICJAACSKP-MRXNPFEDSA-N 313.361 1.672 30 40 DDEB N#Cc1ccc(CN2CCCC[C@@H]2C(=O)N2CCOCC2)cc1 66893791 OSTWSBUYBCQCBT-QGZVFWFLSA-N 313.401 1.772 30 40 DDEB N#CCCn1ncc2c(N[C@H](C(N)=O)c3ccccc3)ncnc21 97200242 GPPPAPZBFMDLRT-ZDUSSCGKSA-N 321.344 1.378 30 40 DDEB CC(=O)N1CCCN(C(=O)[C@H](C)Oc2cccc(C#N)c2)CC1 71825466 GERTWFSCOYAQTL-ZDUSSCGKSA-N 315.373 1.406 30 40 DDEB N#C[C@@H]1COCCN1S(=O)(=O)c1cccc(Cl)c1F 96428489 CODLSQYQMPFSQR-MRVPVSSYSA-N 304.730 1.392 30 40 DDEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]21 2055731757 RWBUSYNOJHCYHL-ZIAGYGMSSA-N 320.776 1.578 30 40 DDEB Cc1cc(N(C)C)nc(N2CCN(c3ccnc(C#N)c3)CC2)n1 2086884430 RUWXNNYQSNNMID-UHFFFAOYSA-N 323.404 1.444 30 40 DDEB CCOC(=O)c1ccc(S(=O)(=O)N(C)C[C@H](C)C#N)cc1 32927630 KVPSCCCGELLHHS-LLVKDONJSA-N 310.375 1.643 30 40 DDEB C#CCNC(=O)CSc1nc(N)c2c(C)c(C)sc2n1 12540508 PZLIEIGJAVUYNZ-UHFFFAOYSA-N 306.416 1.732 30 40 DDEB C[C@H](C#N)CN(C)CC(=O)N1CCN(c2ccc(F)cc2)CC1 71824927 UOPKRPRLQKUYJF-CQSZACIVSA-N 318.396 1.566 30 40 DDEB N#Cc1c(N)c(C(=O)c2ccc3c(c2)OCCO3)n2c1CCC2 12375069 IUUQGJSEJWDBAJ-UHFFFAOYSA-N 309.325 1.890 30 40 DDEB N#Cc1ccsc1NC(=O)CN1CCC2(CC1)OCCO2 14193242 JFLJVWOYQISZIR-UHFFFAOYSA-N 307.375 1.397 30 40 DDEB CNC(=S)N/N=C/c1cc(Br)c(O)c(OC)c1 6549300 ZOQSUNIWUBOAHK-WLRTZDKTSA-N 318.196 1.591 30 40 DDEB N#Cc1cnc(SCCNC(=O)OCC(F)(F)F)nc1N 68044374 NSCYSBZRLQIUAI-UHFFFAOYSA-N 321.284 1.311 30 40 DDEB CNC(=O)[C@H]1CN(c2ccc(Br)cc2C#N)CCO1 97083968 WJSMZLRDXGBTHG-GFCCVEGCSA-N 324.178 1.272 30 40 DDEB CC(C)(CNS(=O)(=O)c1cccc(Cl)c1C#N)C(=O)O 548229918 GCDYOEOTOHAVOX-UHFFFAOYSA-N 316.766 1.601 30 40 DDEB C=CCNS(=O)(=O)c1ccc(OCC)c(NC(=O)CC)c1 408696399 AZSFFYADMYGEBA-UHFFFAOYSA-N 312.391 1.898 30 40 DDEB Br[C@@]12C[C@H]3C[C@@H](C1)C(=NNc1nnn[nH]1)[C@H](C3)C2 217399341 ILJKSMXXLBSGCP-JBJIOVEBSA-N 311.187 1.941 30 40 DDEB C1CC[C@H](C/N=C(/NCc2nc(C3CC3)no2)NC2CC2)OC1 195564380 SBELTAREWUCCGW-CYBMUJFWSA-N 319.409 1.714 30 40 DDEB Cc1nc(C#N)c(C(=O)NC[C@H](C)N2C[C@@H](C)C[C@H](C)C2)o1 252522865 BIFJYWVOWFRIMY-SRVKXCTJSA-N 304.394 1.951 30 40 DDEB N#Cc1cn(Cc2ccc(CN3CCCC3)cc2)c(=O)nc1O 48229424 PSEMSEOMVQJBSC-UHFFFAOYSA-N 310.357 1.465 30 40 DDEB Cc1cc(N2CCC(O)CC2)nc(N2CCC(O)CC2)c1C#N 76061571 NIPUKPNUQXTVHR-UHFFFAOYSA-N 316.405 1.184 30 40 DDEB Cc1ccn(CC(=O)N2CCc3sccc3C2)c(=O)c1C#N 95429794 SXKNJCFIXUIQGQ-UHFFFAOYSA-N 313.382 1.675 30 40 DDEB CCc1ccc(S(=O)(=O)O[C@H]2CCS(=O)(=O)C2)cc1 12175778 XLUIQDPFBYUSOF-NSHDSACASA-N 304.389 1.141 30 40 DDEB Cc1cc(C)c(C#N)c(N2CCO[C@@H](C(=O)N3CCCC3)C2)n1 1889096263 PSVSHLHCLOZVIR-OAHLLOKOSA-N 314.389 1.398 30 40 DDEB CCN1C(=O)CS/C1=N/S(=O)(=O)c1ccc(Cl)cc1 6113352 JTIYCQPAQPWHHP-ACCUITESSA-N 318.807 1.980 30 40 DDEB CCOC(=O)C1=C(C)N/C(=C/c2ccc(C(=O)OC)cc2)C1=O 89697 ZKVHMKYBUMFSQA-UKTHLTGXSA-N 315.325 1.824 30 40 DDEB CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(N)=O)c1 40556038 GTFNECGMPFVDJZ-GHRIWEEISA-N 324.406 1.770 30 40 DDEB C[C@H](Oc1ccccc1C#N)C(=O)N[C@@H](C(N)=O)c1ccccc1 45889440 WRPQYFOWGOIWSB-BLLLJJGKSA-N 323.352 1.668 30 40 DDEB CCCCS(=O)(=O)/N=C(\O)[C@H]1CCCN1C(=O)CCC 48761860 QUWVHZMDYORUJJ-LLVKDONJSA-N 304.412 1.864 30 40 DDEB C=CCNc1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2 13116103 FBBFGAKNXBWOEG-UHFFFAOYSA-N 313.405 1.376 30 40 DDEB C[C@@H](O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 95433453 SVUKBRZVRGUAKO-DOMZBBRYSA-N 308.403 1.481 30 40 DDEB CC/N=C(/NCCCc1nnc2n1CCCCC2)NCC1CC1 80514219 HDTUZWQJXCEZLF-UHFFFAOYSA-N 318.469 1.902 30 40 DDEB C=CCO[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1 71186213 LMIBBJXWJXMPBZ-LLVKDONJSA-N 324.402 1.657 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CC[C@@H](C(=O)O)C1 97062388 GNLBGTGIDTVBCW-NEPJUHHUSA-N 308.359 1.398 30 40 DDEB COCc1cc(C)n(CC(=O)N2CCCCC2)c(=O)c1C#N 408599355 GJXNVNHVXDVTGH-UHFFFAOYSA-N 303.362 1.187 30 40 DDEB CCOc1cc([C@H]2NC(=NC#N)NC(C)=C2C(C)=O)ccc1O 408731832 QDTIOYZAUVXLPZ-OAHLLOKOSA-N 314.345 1.725 30 40 DDEB C=CCOC[C@]12CCCO[C@H]1CCN(S(=O)(=O)CC)C2 96056936 DUARLIJWMANCMA-UONOGXRCSA-N 303.424 1.410 30 40 DDEB C[C@@H]1CN(CCCNC(=O)c2ccc(C#N)cc2)C[C@@H](C)O1 12974529 JEJIIIDEIANBDQ-ZIAGYGMSSA-N 301.390 1.787 30 40 DDEB CC/N=C(/NC)NC1CCN(c2cc(OC)cc(OC)c2)CC1 156350133 IMFNVQNJWGJRGH-UHFFFAOYSA-N 320.437 1.858 30 40 DDEB C=CCN1CCO[C@H]2CN(C(=O)c3cc(OC)no3)CC[C@H]2C1 1565549004 LDYPLLGLQPPPLP-JSGCOSHPSA-N 321.377 1.032 30 40 DDEB C/C(=N/NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1)c1ccccc1 15952318 UFAUHRGKGMEZTM-WVJJYJRESA-N 309.416 1.269 30 40 DDEB COc1ccc([C@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 2072791 CRBTYCHNJPGQIV-OWCLPIDISA-O 322.344 1.104 30 40 DDEB Cc1c(CN[C@H]2CCCN(c3cccnn3)C2)cc(C#N)n1C 105905151 HEEHRKKLUIHJCT-HNNXBMFYSA-N 310.405 1.754 30 40 DDEB N#CCSCC(=O)NC1CCN(C(=O)C2CCCCC2)CC1 58431678 ROCNVFZHHHMUIK-UHFFFAOYSA-N 323.462 1.931 30 40 DDEB CCN1C(=O)[C@H](C)S/C1=N\S(=O)(=O)c1ccc(F)cc1 101737630 WERBFKCUZXQZNG-NRZWERLCSA-N 316.379 1.854 30 40 DDEB Cc1nc(/N=C(/N)Nc2ccc(F)cc2)[nH]c(=O)c1CC#N 20503079 KAIPRKTZJLNGSY-UHFFFAOYSA-N 300.297 1.342 30 40 DDEB CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1 2454093 JMPZRXVBAKWPTJ-CQSZACIVSA-N 321.304 1.673 30 40 DDEB COCCN1CCN(CCOc2cccc(C#N)c2)C[C@H]1C 69740199 HYTTYECBMYRDBS-OAHLLOKOSA-N 303.406 1.590 30 40 DDEB CCc1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)[nH]n1 75124170 YNCDVVHJZUADKM-UHFFFAOYSA-N 313.361 1.720 30 40 DDEB CN(C)c1ncc(CN2CCC[C@@]3(CCCCO3)[C@@H]2C#N)n1C 564878883 IPRNXIWKGUGCSD-RDJZCZTQSA-N 317.437 1.913 30 40 DDEB CCNC(=NCc1n[nH]c(-c2ccc(OC)cc2)n1)NCC 252510042 ZAPHSZHYCLIZQS-UHFFFAOYSA-N 302.382 1.555 30 40 DDEB N#Cc1cccc(NC(=O)NC[C@@H]2CN3CCC[C@H]3CO2)c1 64345647 CZKCOAGVEIEQOJ-LSDHHAIUSA-N 300.362 1.543 30 40 DDEB COc1cc([C@H]2NC(=S)NC3=C2C(=O)CCC3)ccc1O 5670179 PMZFWGVYMIBDQK-CQSZACIVSA-N 304.371 1.927 30 40 DDEB CSc1ncc(C#N)c(N2CC(COc3cccnc3)C2)n1 1889101428 VIYXVYHFQBKCAY-UHFFFAOYSA-N 313.386 1.980 30 40 DDEB N#Cc1ccc(N2C[C@H]3CN(c4ncccc4C#N)C[C@H]3C2)nc1 2086964118 MEBHOJZHZGFVRW-IYBDPMFKSA-N 316.368 1.793 30 40 DDEB COc1ccc(-c2cc(C#N)nc(N3CCN(C)CC3)n2)cc1 73403 BJFQOTJNLNGRAJ-UHFFFAOYSA-N 309.373 1.776 30 40 DDEB aggregator C#CCN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2O)C1=O 4550178 IAXXIOYQLHVTMU-XFFZJAGNSA-N 304.283 1.970 30 40 DDEB N#Cc1ccc(F)c(CNC(=O)NCC(=O)N2CCCCC2)c1 96439219 LTIQPGMFZOVAEH-UHFFFAOYSA-N 318.352 1.509 30 40 DDEB CC[C@H](C)NC(=O)CN1CCN(c2ccc(C#N)cc2)CC1 96998118 NAONNVOZYBQEHS-AWEZNQCLSA-N 300.406 1.595 30 40 DDEB C=CC[C@H](C)[C@H](C)N1CCN(CC(=O)N2CCOCC2)CC1 97084255 JJGGTQDZNRWCHA-HOTGVXAUSA-N 309.454 1.064 30 40 DDEB C#CCN1CCC[C@H]1C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2 72277430 XHBDJPJSZDLKRK-AWEZNQCLSA-N 316.382 1.481 30 40 DDEB N#CCCn1ncc2c(NCc3ccccc3CO)ncnc21 97200142 NGFWFDHSGFMUKU-UHFFFAOYSA-N 308.345 1.844 30 40 DDEB CCCCN(C(=O)c1cc(C#N)cn1C)[C@@H]1CCS(=O)(=O)C1 75106953 WEOBDKMYUFVYFU-CYBMUJFWSA-N 323.418 1.326 30 40 DDEB C#CCNC(=O)c1onc(-c2ccc(OC)cc2)c1[C@H](C)O 225429722 XCWPPQYZLVGWSV-JTQLQIEISA-N 300.314 1.767 30 40 DDEB biogenic,in-vitro Cc1nnc(NC(=S)/N=C/c2ccc(N(C)C)cc2)[nH]c1=O 5401585 DMBUCXLQOSYEHU-OVCLIPMQSA-N 316.390 1.355 30 40 DDEB CC(=O)C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@H]1c1ccccc1 4625505 WCAJRQABQQQHBZ-HNNXBMFYSA-N 311.341 1.937 30 40 DDEB N#Cc1cccc(CN2CCN(S(=O)(=O)C3CC3)CC2)c1 528605882 FDQFAJYVIAOROI-UHFFFAOYSA-N 305.403 1.168 30 40 DDEB N#Cc1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1 40525185 ZOLNGHUIIHJCGN-UHFFFAOYSA-N 323.400 1.939 30 40 DDEB N#Cc1c(NC(=O)c2nccnc2C(=O)O)sc2c1CCC2 32071536 LFXWKIRHNQPVBD-UHFFFAOYSA-N 314.326 1.849 30 40 DDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(CC2CC2)CC1 55668597 XFSJUQBXQGWDTB-CQSZACIVSA-N 313.401 1.880 30 40 DDEB N#Cc1ccc(CNCCN2CCN(c3ncccn3)CC2)cc1 48747013 IRZQMPHNQWDLGJ-UHFFFAOYSA-N 322.416 1.260 30 40 DDEB CCOc1ccc(/C=N/Nc2nc(=O)c(C)n[nH]2)cc1OCC 8926986 MWRSKOHAQFBPAM-CXUHLZMHSA-N 317.349 1.717 30 40 DDEB Cc1cnn(C[C@@H](C)NC[C@@H](O)COc2ccc(C#N)cc2)c1 69810337 VZTCECHRKCNKLD-GDBMZVCRSA-N 314.389 1.481 30 40 DDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)COC 225639878 CYLGQACPMKXGTR-QLFBSQMISA-N 323.370 1.472 30 40 DDEB CC(C)N1CCN(CCS(=O)(=O)c2ccc(C#N)cc2)CC1 81512503 LMPBEUOCGSFSIH-UHFFFAOYSA-N 321.446 1.358 30 40 DDEB C=CCN1CCN(C)C2(CCN(C(=O)c3ccoc3)CC2)C1=O 96050064 RPLFUTOBIVRJCZ-UHFFFAOYSA-N 317.389 1.214 30 40 DDEB COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)[C@@H](C)OC 48761510 LUIBKTCQKRULHT-MRVPVSSYSA-N 301.320 1.153 30 40 DDEB CNS(=O)(=O)Cc1ccccc1CNc1ncccc1C#N 40490262 KZOLZYXCLZTVSF-UHFFFAOYSA-N 316.386 1.615 30 40 DDEB C[C@@H]1OC(=O)c2c(N)nc(I)c(C#N)c21 78547461 OVIQLWDGXMXGOM-VKHMYHEASA-N 315.070 1.371 30 40 DDEB N#CCCN(CCC#N)S(=O)(=O)c1ccccc1[N+](=O)[O-] 20508228 AOUISTHOVJAJLI-UHFFFAOYSA-N 308.319 1.413 30 40 DDEB C[C@@H]([C@@H](C)NCC(=O)Nc1sccc1C#N)n1cccn1 84139641 RUYHEVSRHOCXAQ-MNOVXSKESA-N 303.391 1.994 30 40 DDEB CS[C@@H](C)C(=O)N1CCCN(c2ncccc2C#N)CC1 55742069 XBLSKSBTPLEPEM-LBPRGKRZSA-N 304.419 1.743 30 40 DDEB N#Cc1cccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1 2621008 ZBXKCHVXINUJMV-UHFFFAOYSA-N 320.308 1.200 30 40 DDEB N#Cc1ccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1 8280240 ZNMMDEAGXFIWRM-UHFFFAOYSA-N 320.308 1.200 30 40 DDEB N#Cc1ccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)cc1 172994895 SAHKIQIWOPTJGQ-UHFFFAOYSA-N 319.430 1.558 30 40 DDEB C=CCNC(=O)CN(CC)S(=O)(=O)c1ccc(Cl)cc1 33764212 DNJUJGAIXQZYJL-UHFFFAOYSA-N 316.810 1.653 30 40 DDEB N#Cc1ncccc1N1CCC[C@H](C(=O)N2CCOCC2)C1 376925910 GPECTGYSIONSFX-ZDUSSCGKSA-N 300.362 1.028 30 40 DDEB CN(C)C(=NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)N(C)C 195546358 PWCGFXPOPAIMJC-HNNXBMFYSA-N 302.422 1.514 30 40 DDEB C=CCN1C(=O)CCC12CCC(NC(=O)c1cnccn1)CC2 96075853 GLDCFJDNBVVKCO-UHFFFAOYSA-N 314.389 1.696 30 40 DDEB CCS(=O)(=O)NCCCNc1c(Cl)cccc1C#N 96429315 SPQLWLMJRKVGDX-UHFFFAOYSA-N 301.799 1.953 30 40 DDEB Nc1nnnn1/N=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1 188957 RQOSVOZYVRMRGV-OMCISZLKSA-N 310.273 1.068 30 40 DDEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccc[n+]1[O-] 5892498 QUBVHQLFBIIWHU-NTCAYCPXSA-N 305.359 1.331 30 40 DDEB N#Cc1ccccc1NC(=O)C(=O)NCCc1ccc(F)cc1 4583626 BXZHXKPFYOUTQJ-UHFFFAOYSA-N 311.316 1.995 30 40 DDEB CCN1C(=O)[C@@H](C)S/C1=N\S(=O)(=O)c1ccc(F)cc1 101737636 WERBFKCUZXQZNG-YBKUGDOISA-N 316.379 1.854 30 40 DDEB C=C(Cl)CN1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 105915286 PVABPVURXPEZBV-HNNXBMFYSA-N 301.862 1.466 30 40 DDEB C=C(C)COc1ccc([C@]2(C)NC(=O)N(CC(=O)O)C2=O)cc1 57842314 GMGYGHBIRWERJZ-INIZCTEOSA-N 318.329 1.493 30 40 DDEB C=CCN1C(=O)C(=O)N(Cc2ccn(-c3ccccc3)n2)C1=O 58292707 GCTSQPUZGCGCTD-UHFFFAOYSA-N 310.313 1.349 30 40 DDEB C[C@H]1[C@]2(C#N)C(=O)N[C@]1(N)[C@H](C)[C@H](c1ccccc1)C2(C#N)C#N 101009458 OQDDBYZZDVFWSE-YPXRGCATSA-N 319.368 1.384 30 40 DDEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1 5141379 SOOLRIOVWBFRMT-ULNCKAKWSA-N 324.427 1.616 30 40 DDEB N/C(=N/C[C@@H]1CCCO1)NCc1ccnc(OC2CCCC2)c1 69737782 BEDNDRFMBYTVCJ-HNNXBMFYSA-N 318.421 1.986 30 40 DDEB Cc1ccn(CC(=O)c2ccc3c(c2)CCN3C=O)c(=O)c1C#N 97094743 JFHYYCCHLHHRMV-UHFFFAOYSA-N 321.336 1.430 30 40 DDEB CC[C@H]1CN(c2nnc(C)c(C)c2C#N)CCN1C[C@@H](C)O 72276338 QSORTSHQZKWJIH-RISCZKNCSA-N 303.410 1.247 30 40 DDEB CCOc1ccc(CC/N=C(/N)N[C@@H](C)COC)cc1OCC 72272400 KKQGYZZVWNENCV-ZDUSSCGKSA-N 323.437 1.966 30 40 DDEB CC(C)OCCCNc1ccc(C#N)cc1CS(N)(=O)=O 585141811 GIPBATQRSNRKAH-UHFFFAOYSA-N 311.407 1.574 30 40 DDEB N#Cc1ccc(N2C[C@H]3CN(C(=O)c4ccccn4)C[C@@H]3C2)nc1 1888859999 LISXJIGVHFYSMW-GJZGRUSLSA-N 319.368 1.557 30 40 DDEB CC[C@@H](C)n1ncc2c(C(=O)[C@H](C#N)C(=O)NC)cc(C)nc21 100684208 NXBNKPUYVJPCMU-PWSUYJOCSA-N 313.361 1.779 30 40 DDEB C=CCNC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1C 32774386 SWMKNUHKYIHAQJ-SNVBAGLBSA-N 303.387 1.716 30 40 DDEB CS(=O)(=O)Nc1ccc(CNc2ccc(C#N)cn2)cc1 52315789 FFXHYQXARCBAQQ-UHFFFAOYSA-N 302.359 1.937 30 40 DDEB N#Cc1c(N)cc(N)nc1SCc1ncn(-c2ccccc2)n1 95983252 IOOQLAPHAMNMGK-UHFFFAOYSA-N 323.385 1.991 30 40 DDEB C[C@H](/N=C(/NCCCCC#N)NC[C@@H]1CCCO1)[C@H]1CCCO1 71905215 MYDGSBNRFCRPMH-HRCADAONSA-N 322.453 1.962 30 40 DDEB CCCN(C(=O)c1cccc(C#N)c1)[C@H]1CCS(=O)(=O)C1 26007421 ZIXFMWYNIVSPLN-AWEZNQCLSA-N 306.387 1.598 30 40 DDEB O=c1[nH]nc(Cc2ccccc2)n1/N=C\c1ccc([N+](=O)[O-])cc1 31862310 LUFWCKULLZCEHS-BOPFTXTBSA-N 323.312 1.953 30 40 DDEB COC(=O)c1cccn2cc(Cn3cnc(C#N)c3C#N)nc12 97379943 GLWBDFWWHIJCDC-UHFFFAOYSA-N 306.285 1.109 30 40 DDEB CN(CCC#N)CC(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5913383 PDHLCEYZUYRLSV-UHFFFAOYSA-N 307.266 1.287 30 40 DDEB N#Cc1cccc(CNC[C@@H]([C@@H]2CCOC2)N2CCOCC2)c1 30665522 VRMXLNCYXYJLAZ-MSOLQXFVSA-N 315.417 1.385 30 40 DDEB C[C@H]1[C@]2(C#N)C(=O)N[C@]1(N)[C@H](C)[C@@H](c1ccccc1)C2(C#N)C#N 101009463 OQDDBYZZDVFWSE-NSRXFMLGSA-N 319.368 1.384 30 40 DDEB O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccccc1 32578335 VKAMROFSOFVLAU-DHDCSXOGSA-N 304.327 1.728 30 40 DDEB C#CCNC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1 32744535 LDRVJGZLJWFMOU-NSHDSACASA-N 309.412 1.329 30 40 DDEB N#Cc1cccc(/C=C/C(=O)N2CCC[C@H]2C(=O)NC2CC2)c1 41810769 TUHDCRBTIYKTNU-FSNWXROXSA-N 309.369 1.841 30 40 DDEB CC(=O)NN1C(=O)/C(=C/c2ccc(C#N)cc2)SC1=S 1106345 GXIKWWZTBUIPQJ-WDZFZDKYSA-N 303.368 1.811 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(c2ccccc2)CC1 57292118 LUHREZXHFCLNCE-GOSISDBHSA-N 314.433 1.863 30 40 DDEB N=C1N=C(O)NC(=O)/C1=N/Nc1cccc(Br)c1 100846326 VSVZIQYBURDHMA-FRKPEAEDSA-N 310.111 1.238 30 40 DDEB N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)O)cc1 3327966 UYGSOUWARRAXTM-UHFFFAOYSA-N 316.338 1.735 30 40 DDEB C=CCNC(=O)Nc1ccc(S(=O)(=O)N(C)CC=C)cc1 48548745 QZLRXGYBKNUQFX-UHFFFAOYSA-N 309.391 1.801 30 40 DDEB N#CC1(CS(=O)(=O)NC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1 96013365 PCNGBUVTNNTUSL-CHWSQXEVSA-N 322.361 1.679 30 40 DDEB COC[C@H](C)n1c(C)cc(C(=O)Cn2cnc(C#N)n2)c1C 14143462 LZEUJQNJBSYUET-NSHDSACASA-N 301.350 1.658 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)CC2(CCCCC2)C1=O 14135288 NKRMFKUULXZULX-INIZCTEOSA-N 319.405 1.750 30 40 DDEB CCc1cnc(C(=O)N(C)CCCc2n[nH]c(N)c2C#N)s1 97115737 PYAPYTHXHGKJJQ-UHFFFAOYSA-N 318.406 1.587 30 40 DDEB C#Cc1cc(F)c(NC(=O)NCCCN2CCOCC2)c(F)c1 95977128 YADIACHFOCVVHE-UHFFFAOYSA-N 323.343 1.790 30 40 DDEB C=CCN(C1CC1)S(=O)(=O)c1ccc(C(=O)O)c(OC)c1 563067983 IWPYVEXFFXTLHL-UHFFFAOYSA-N 311.359 1.733 30 40 DDEB CS(=O)(=O)OC[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1 45796067 MCLAEDGVJJJUJS-LLVKDONJSA-N 317.794 1.665 30 40 DDEB CCc1c(C)ncnc1N1CCN(c2cc(C#N)ccn2)CC1 1776009216 BAURWGALOJKPKO-UHFFFAOYSA-N 308.389 1.941 30 40 DDEB CN1CCO[C@@H]2CN(c3ccc(Br)cc3C#N)C[C@@H]21 96008518 QPLRTCQSJVMUPN-UONOGXRCSA-N 322.206 1.840 30 40 DDEB CCCCCN1CNC(=NS(=O)(=O)c2ccc(C)cc2)NC1 19959072 MUCZEBQUSYJYIN-UHFFFAOYSA-N 324.450 1.640 30 40 DDEB Cc1cc(C)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1C#N 7615974 XHWZMBUVNLLCDJ-UHFFFAOYSA-N 313.332 1.792 30 40 DDEB CCCCC12CN3CCN(CC(C3)/C1=N\N/C(S)=N/C)C2 20123685 IIIPFKWCMNHFTD-GHRIWEEISA-N 309.483 1.285 30 40 DDEB C[C@@H](Oc1ccccc1C#N)C(=O)N[C@@H](C(N)=O)c1ccccc1 45889445 WRPQYFOWGOIWSB-MLGOLLRUSA-N 323.352 1.668 30 40 DDEB Cc1nnc(SCC(=O)Nc2ccc(C#N)c(Cl)c2)n1N 3446449 ZBRKILBVFGCWOH-UHFFFAOYSA-N 322.781 1.556 30 40 DDEB C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)O 4226871 AUJYBYKYNPGFMV-QMMMGPOBSA-N 301.327 1.874 30 40 DDEB N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)C2CC2)cc1 65593765 BBWBAHVPGXIDAS-CYBMUJFWSA-N 301.371 1.808 30 40 DDEB CN(C)/C=C1\S/C(=N\n2cnnc2)N(c2ccccc2)C1=O 5659018 YQYFRJGMAXOPDA-IAOACWBGSA-N 314.374 1.580 30 40 DDEB C/C(=N\Nc1n[nH]c(=O)[nH]c1=O)c1ccc(-c2ccccc2)cc1 4864233 MMJICMICSSNYFM-YBFXNURJSA-N 321.340 1.961 30 40 DDEB COc1ccc(C#N)cc1NC(=O)N[C@@H](C)C(=O)NC(C)(C)C 69808618 OHTXJLJQESJNBB-JTQLQIEISA-N 318.377 1.992 30 40 DDEB C=CCOc1cccnc1C(=O)Nc1n[nH]c2c1c(C)nn2C 95985895 ZHQDFROZPURSIQ-UHFFFAOYSA-N 312.333 1.817 30 40 DDEB C#CCOC[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 56907560 CWZFORPKOFOJPY-INIZCTEOSA-N 307.415 1.878 30 40 DDEB CNC(=O)CN1CCCC12CCN(c1ccc(C#N)cc1)CC2 96075252 ZRHNSAJSTFXGDB-UHFFFAOYSA-N 312.417 1.739 30 40 DDEB C=CCNC(=O)c1nnn(Cc2ccccc2Cl)c1OC 96183607 ZYOFDBZAJWBTGA-UHFFFAOYSA-N 306.753 1.904 30 40 DDEB Cc1ccnc(N(C)CCN2C(=O)c3ccccc3C2=O)c1C#N 241383256 MTRREVMMOSQMAA-UHFFFAOYSA-N 320.352 1.994 30 40 DDEB CN1CCN(c2nn(-c3cccc(Cl)c3)nc2C#N)CC1 256046303 FCQAWJLXHSNYBS-UHFFFAOYSA-N 302.769 1.544 30 40 DDEB CCCCCCCCCS[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 584578387 HICSQFRUQXWIGI-SBJFKYEJSA-N 322.467 1.270 30 40 DDEB CN(C)c1nccc(N2CCN(c3cc(C#N)ccn3)CC2)n1 77188495 GIBHPUPXTVWOPV-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB N#Cc1cccnc1N1CCN(c2cc(C3CC3)ncn2)CC1 603273195 OTNASAFDPSDNMX-UHFFFAOYSA-N 306.373 1.947 30 40 DDEB COc1cccc(/C=N\N2CCN(c3ccccn3)CC2)c1O 16677866 IIUOHBREVZKQQH-UYRXBGFRSA-N 312.373 1.952 30 40 DDEB C#CCOc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC)c1 4454607 RUDNKMFIKABKSZ-HNNXBMFYSA-N 314.341 1.890 30 40 DDEB COCCCn1c(=O)c(C#N)cc2c(=O)n3cc(C)ccc3nc21 2431744 KVGDMOADBBYALZ-UHFFFAOYSA-N 324.340 1.226 30 40 DDEB N#Cc1cc2c(=O)n(Cc3ccc(F)cc3F)ccc2[nH]c1=O 6161167 HFRLOOKXQFTCAN-UHFFFAOYSA-N 313.263 1.888 30 40 DDEB Cc1nnc(N/N=C/c2cc(Br)ccc2O)n1N 6790225 VFXVANLOTKOXPK-WLRTZDKTSA-N 311.143 1.214 30 40 DDEB CCN(CCOc1cccc(S(C)(=O)=O)c1)C[C@@H](C)C#N 71915640 AFLGOSGMLLONBQ-ZDUSSCGKSA-N 310.419 1.950 30 40 DDEB CN(Cc1cccc(C#N)c1)c1cc(N2CCC[C@@H]2CO)ncn1 72276091 NHTQHFPNZMNLEO-MRXNPFEDSA-N 323.400 1.946 30 40 DDEB O=c1[nH]nc(N/N=C/c2ccccc2)n1/N=C\c1ccccc1 31728859 PCIMBJDKKMXNCX-HMQSQOOHSA-N 306.329 1.900 30 40 DDEB C=CCN1/C(=N\C(=O)[C@H](C)CC)S[C@H]2CS(=O)(=O)C[C@H]21 36638587 WTYVRUOYXSDSLS-YOXHWKOVSA-N 316.448 1.316 30 40 DDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)COC 225639939 CYLGQACPMKXGTR-SOUVJXGZSA-N 323.370 1.472 30 40 DDEB C=CCN1CC2(CCN(C(=O)c3ccsc3)CC2)OCC1=O 96062143 FJZXJJAHNBFBKN-UHFFFAOYSA-N 320.414 1.768 30 40 DDEB Cc1cc(C)c2c(c1)/C(=N/N[C@@]1(C)CCS(=O)(=O)C1)C(O)=N2 43961525 GNHYXUFSTJIHFE-HNNXBMFYSA-N 321.402 1.776 30 40 DDEB NC(=S)N/N=C\c1ccc(OC(=O)Cc2ccccc2)cn1 5438961 OHYGYWBRCVYTII-NVMNQCDNSA-N 314.370 1.397 30 40 DDEB CC1(C)OB(c2ccc(F)c(S(C)(=O)=O)c2)OC1(C)C 204055526 PIZBTEXZBRHRIA-UHFFFAOYSA-N 300.160 1.528 30 40 DDEB Cc1cn2nc(N3CCN(c4cc(C#N)ccn4)CC3)ccc2n1 1888888065 LRMOEQVJORHXPU-UHFFFAOYSA-N 319.372 1.631 30 40 DDEB N#Cc1ccc(N2CCN(c3ccc4nccn4n3)CC2)cn1 1888890592 CJCYJCXTSJEILY-UHFFFAOYSA-N 305.345 1.323 30 40 DDEB O=C1C[C@@H](/C(O)=N/c2ncn[nH]2)CN1c1ccc2c(c1)CCC2 23140597 RWCQXIVYZNFTKB-GFCCVEGCSA-N 311.345 1.935 30 40 DDEB COC(=O)C[C@H]1CCCCN1CC(=O)N[C@](C)(C#N)C1CC1 53616058 JQPJMUAMXIJTFP-CZUORRHYSA-N 307.394 1.212 30 40 DDEB N#C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)[C@@H]1CCOC1 78503980 UYRALXBILNGHOE-NFAWXSAZSA-N 313.357 1.084 30 40 DDEB NC(=O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1 52724678 QCPKSJJLFTZYMG-RQZCQDPDSA-N 314.301 1.905 30 40 DDEB C=CCN(CC(F)(F)F)S(=O)(=O)c1ccc(C(N)=O)cc1 58158202 OHPVPUPXSPFXCM-UHFFFAOYSA-N 322.308 1.525 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)N1CCN(C2CC2)CC1 62639974 RXUQEFXGYQZJTP-UHFFFAOYSA-N 315.373 1.252 30 40 DDEB COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1O 3526618 IDYBRHINRTWCAY-XNTDXEJSSA-N 306.343 1.713 30 40 DDEB N#Cc1ccc(OCC(=O)N2CCC(CC(N)=O)CC2)cc1 49391040 NFORTTLBZZOSDB-UHFFFAOYSA-N 301.346 1.051 30 40 DDEB C[C@H]1CCCC[C@@H]1NC(=O)NCCCc1n[nH]c(N)c1C#N 65393196 OGSRXWLGMQHFFJ-JQWIXIFHSA-N 304.398 1.674 30 40 DDEB N#Cc1cccnc1NC[C@@H]1CCN(CC(=O)NCC2CC2)C1 65512085 YQNLOVWNWNUXFZ-AWEZNQCLSA-N 313.405 1.213 30 40 DDEB N#C[C@H]1COCCN1C(=O)c1ccc(F)c(Br)c1 96449680 MMMQECZPSRZNRN-VIFPVBQESA-N 313.126 1.953 30 40 DDEB COC(=O)[C@@H]1CN(Cc2ccccc2C(C)(C)C#N)CCO1 89620884 PCJQNHWBBWHFDL-HNNXBMFYSA-N 302.374 1.862 30 40 DDEB C=CCNC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1 225944855 TUQCADSGIDTKFD-GFCCVEGCSA-N 300.355 1.108 30 40 DDEB CSc1ncc(C#N)c(N2CC(Cn3cc(C)cn3)C2)n1 1889085906 NXBUXDYOGULENG-UHFFFAOYSA-N 300.391 1.712 30 40 DDEB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C#N)cc2)o1 40086750 DATMPBQMNGORPY-UHFFFAOYSA-N 319.342 1.654 30 40 DDEB CN(C(=O)Cn1nc2ccccn2c1=O)C1(C#N)CCCCC1 58014434 WFJRPFDBKNYXEQ-UHFFFAOYSA-N 313.361 1.181 30 40 DDEB CCn1cc(C#N)c(=O)n(Cc2nc3ccccc3s2)c1=O 10850834 VXKIDUGOSATFKU-UHFFFAOYSA-N 312.354 1.560 30 40 DDEB Cc1noc(C)c1CN(C)S(=O)(=O)c1ccc(C#N)cc1 46813553 QSXKBCZLEGVBDC-UHFFFAOYSA-N 305.359 1.984 30 40 DDEB N#CCCn1ncc2c(NC3CCN(C4CC4)CC3)ncnc21 65595175 PHBYGWFAEHIGIZ-UHFFFAOYSA-N 311.393 1.779 30 40 DDEB N#CCC[C@@H](C#N)CN1CCN(C[C@H](O)c2ccccc2)CC1 69665784 XHYBXGKBWFXVGB-WMZOPIPTSA-N 312.417 1.781 30 40 DDEB CC[C@@H](OC)/C(O)=N/S(=O)(=O)c1ccc(NC(C)=O)cc1 62673966 CFPNVPRKCIUYKT-GFCCVEGCSA-N 314.363 1.715 30 40 DDEB C=CCOC[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnnc1 96249980 ARZDFXRWDNFBKF-ILXRZTDVSA-N 303.362 1.299 30 40 DDEB COc1cc(/C=N/O)cc(Br)c1OCC(=O)O 13747382 QAPYBZOZWRKDAU-UUILKARUSA-N 304.096 1.729 30 40 DDEB N#CC1(C#N)[C@H](c2ccco2)N[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=O)N3 100116650 NCFNUHKADJSVFM-MGBSGCIJSA-N 321.340 1.484 30 40 DDEB C[C@@H]1C[C@@H]1C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 47460532 MGGGPQOHOMESHM-PWSUYJOCSA-N 300.362 1.728 30 40 DDEB C=CCOc1ccc(C(=O)N[C@@H]2CC[S@@](=O)C2)cc1OC 78963709 YTOLGNRLOWMFLJ-GTJPDFRWSA-N 309.387 1.511 30 40 DDEB C[C@H]1C[C@@](O)(C#C[C@@]2(O)C[C@@H](C)N(C)C[C@H]2C)[C@@H](C)CN1C 4689511 ZBZQUXUOLGJMQY-COYYTBTLSA-N 308.466 1.172 30 40 DDEB O=C1O[C@H](CN2CCCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1 4722198 YENFAGOBPRLWCF-PWDRSIHYSA-N 322.321 1.828 30 40 DDEB COC(=O)[C@@H](O)C1CCN(c2ccc(C#N)c(Cl)c2)CC1 95431266 DGCQNZZMUVWGKU-AWEZNQCLSA-N 308.765 1.962 30 40 DDEB COc1ccc(C)cc1C(=O)Cn1nc(C)c(C)c(C#N)c1=O 58294951 MAMQXDKTKLOOHF-UHFFFAOYSA-N 311.341 1.932 30 40 DDEB Cc1c(CN[C@@H]2CCCN(c3ncccn3)C2)cc(C#N)n1C 44973828 VYEUVNNXHCNFGD-OAHLLOKOSA-N 310.405 1.754 30 40 DDEB O=C1C=C(N[C@H](CO)[C@@H](O)c2ccccc2)c2ccccc2C1=O 104975358 JAFKZWSNOZIZDL-AEFFLSMTSA-N 323.348 1.477 30 40 DDEB NC(=O)CO/N=C(/N)c1ccc(Oc2ccc(F)cc2)nc1 60197581 GSSSDMIBMDTWON-UHFFFAOYSA-N 304.281 1.135 30 40 DDEB COc1ccc(OC)c(S(=O)(=O)/N=C(\O)[C@@H](C)OC)c1 49135106 YYWYRBBSCRXGAC-MRVPVSSYSA-N 303.336 1.384 30 40 DDEB Cc1nnc(=O)[nH]c1N/N=C/c1ccc(Br)cc1 3946834 KXBXUMNTWHFRQA-AWNIVKPZSA-N 308.139 1.682 30 40 DDEB C[C@H](CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 66815947 TWNCDPHRCGMZLL-GFCCVEGCSA-N 312.373 1.196 30 40 DDEB Cc1cc(NC(=O)CSCC(=O)N[C@@H](C#N)CC(C)C)no1 69459128 KVBASADQVLXOMC-LLVKDONJSA-N 324.406 1.709 30 40 DDEB COCCN(CCC#N)S(=O)(=O)Cc1ccc(F)cc1 69739415 QREDPVFWVUZPIC-UHFFFAOYSA-N 300.355 1.518 30 40 DDEB Cn1nc(CC(=O)N(CC#N)C2CCCC2)c2ccccc2c1=O 75143039 LGQJKIGEKIBNOH-UHFFFAOYSA-N 324.384 1.771 30 40 DDEB CCN(C[C@H](C)C#N)C(=O)CN1CCC[C@H](N2CCCC2)C1 77315880 OQASWNIAKYPRDG-CVEARBPZSA-N 306.454 1.555 30 40 DDEB COCCCn1ccc(Nc2ncc([N+](=O)[O-])cc2C#N)n1 78334539 BIINKMPDBNEIML-UHFFFAOYSA-N 302.294 1.838 30 40 DDEB NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(O)cc1 49549271 LSYQQPKBFNTBIF-HNNXBMFYSA-N 324.340 1.710 30 40 DDEB N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCOCC1 80345654 PKINHQDDFKQPKN-UHFFFAOYSA-N 319.342 1.234 30 40 DDEB C=CC[C@@H](C)NC(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1 87107037 FBQXNKDZXWZRHQ-HUUCEWRRSA-N 322.453 1.289 30 40 DDEB CC(C)[C@](C)(O)CNS(=O)(=O)c1ccc(C#N)cc1Cl 195556101 CQSTVFCUVCDMAI-CYBMUJFWSA-N 316.810 1.897 30 40 DDEB C#CCN(C(=O)c1ncoc1C(C)C)[C@@H]1CCS(=O)(=O)C1 79048455 FFCOQXSHDHACCH-LLVKDONJSA-N 310.375 1.061 30 40 DDEB CC1(C)NC(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C1=O 6544978 JKQYNTBCBQRALL-UHFFFAOYSA-N 300.318 1.022 30 40 DDEB C=CCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O 8392761 LCQFJJBPGNRDIX-UHFFFAOYSA-N 310.375 1.135 30 40 DDEB C#CCOc1ccc(N(C)C(=O)[C@H]2CN(CC)CCO2)cc1 73476978 TYCNWSUXVGLRCH-MRXNPFEDSA-N 302.374 1.382 30 40 DDEB C[C@H]1CCCC[C@@H]1C(=O)NS(=O)(=O)c1cncc(C#N)c1 408504913 ZRFLWSHYBHEDHP-GWCFXTLKSA-N 307.375 1.584 30 40 DDEB CC(=O)N1CCC[C@H]1[C@@H]1CCCN1c1nnc(C)c(C)c1C#N 75605945 UZNIZRCKOLNKGA-HOTGVXAUSA-N 313.405 1.945 30 40 DDEB C=CCNC(=O)[C@@H](C)Nc1cccc(N2CCCNC2=O)c1 96437267 QVGQIJQNXCYXNH-GFCCVEGCSA-N 302.378 1.709 30 40 DDEB C=C(Cl)CN1CCN(S(=O)(=O)CCOC(C)C)CC1 96447083 KBKNMABGTGACTK-UHFFFAOYSA-N 310.847 1.111 30 40 DDEB N#C[C@@H]1COCCN1S(=O)(=O)c1ccc(F)cc1Cl 96428495 NWGXTFPUZQSUQN-SECBINFHSA-N 304.730 1.392 30 40 DDEB C=C(Br)CN1CCN([C@@H](C)C(=O)NC(C)C)CC1 69584059 JULPODKIDZBEGD-LBPRGKRZSA-N 318.259 1.426 30 40 DDEB COC(=O)c1ccc(NCC(=O)N[C@](C)(C#N)C(C)C)cc1 15290015 YZZNQQFOAZPLCF-MRXNPFEDSA-N 303.362 1.940 30 40 DDEB COc1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc1 4812736 HPHQYYAUZKBYOJ-MHWRWJLKSA-N 305.359 1.789 30 40 DDEB COc1cc(/C=C/C(C)=N\NC(N)=S)cc(OC)c1OC 6562183 YTTUUDPDUGHROI-NZXGZCDDSA-N 309.391 1.935 30 40 DDEB CC(=O)N1CCC[C@H]1[C@H]1CCCN1c1nnc(C)c(C)c1C#N 75605939 UZNIZRCKOLNKGA-JKSUJKDBSA-N 313.405 1.945 30 40 DDEB CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12 100742696 QONYNSMAVSRIRD-DTNAEXMBSA-N 304.342 1.961 30 40 DDEB biogenic N#Cc1cccc(C(=O)NCCCNC(=O)c2cccc(O)c2)c1 58332916 RBTDOVUAYZJWSG-UHFFFAOYSA-N 323.352 1.814 30 40 DDEB CCNC(=O)NC(=O)CNc1cc(C#N)ccc1OC(C)C 58441902 QRRAGZVDCJUWQS-UHFFFAOYSA-N 304.350 1.603 30 40 DDEB CCN(CC(=O)NC(C)C)S(=O)(=O)c1cccc(C#N)c1 7215675 GJSXTLLAFGQCII-UHFFFAOYSA-N 309.391 1.093 30 40 DDEB N#CCN1CCN(Cc2cc(O)ccc2Br)CC1 92936428 PEROXVOBLYZUFE-UHFFFAOYSA-N 310.195 1.796 30 40 DDEB C=C(Br)CNC(=O)NCc1c(C)nn(C)c1OC 95943028 JJVMZJDTYLCIEV-UHFFFAOYSA-N 317.187 1.445 30 40 DDEB C[C@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)N1CCOC[C@H]1C 253369479 DAQPOUOIRQEQSI-VXGBXAGGSA-N 304.350 1.988 30 40 DDEB C[C@H](CC#N)N(C)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1 92837834 KDHXUSLQOQUBAI-LLVKDONJSA-N 314.349 1.337 30 40 DDEB C=CCSc1nc(C)nc2c1c(=O)n(C)c(=O)n2CC(C)C 10525713 BXJLCINKZMGOQH-UHFFFAOYSA-N 320.418 1.733 30 40 DDEB O=C1Nc2ccc(Br)cc2/C1=N/N1CCOCC1 10821068 XMRMKZJUXWCTSX-UHFFFAOYSA-N 310.151 1.438 30 40 DDEB Cc1cc(N2CCN(c3nccc(C#N)n3)CC2)nc(C2CC2)n1 1888842931 JZVSEMMNIBAMMF-UHFFFAOYSA-N 321.388 1.651 30 40 DDEB CN(CCNC(=O)c1ccc(/C=N/O)nc1)Cc1ccccc1 554861 QUSCROKAHJQYJC-UDWIEESQSA-N 312.373 1.752 30 40 DDEB Cc1nn(Cc2cnn(-c3ccccc3)n2)c(=O)c(C#N)c1C 58341405 OJQPJBZSTYQSBR-UHFFFAOYSA-N 306.329 1.361 30 40 DDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2ccncc2)CC1 48332140 AQUUNIJRDCEDAU-UHFFFAOYSA-N 323.356 1.781 30 40 DDEB C=CCNC(=O)[C@@H](C)N(c1ccc(F)cc1)S(C)(=O)=O 113941076 NWWROFFIDQDRMU-SNVBAGLBSA-N 300.355 1.282 30 40 DDEB CC[C@H]1C[C@@H](CN(CCC#N)CCN2CCOCC2)CCO1 96003234 QCNOMNQMCFIXKO-IRXDYDNUSA-N 309.454 1.739 30 40 DDEB Cc1nc2n(c1C)CCN(CC(=O)Nc1sccc1C#N)C2 65464566 ZHGHUEGIQNTJOS-UHFFFAOYSA-N 315.402 1.887 30 40 DDEB C#Cc1cccc(N(CC(=O)NC)Cc2ccc(C(N)=O)cc2)c1 68971468 SILIXORPCAPGCZ-UHFFFAOYSA-N 321.380 1.519 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCC[C@@H]1CN1CCCCC1 69078518 UAJBDOAPTJWWDD-AEFFLSMTSA-N 320.481 1.991 30 40 DDEB O=S1(=O)CC[C@@H](/N=C/c2cc(Br)ccc2O)C1 17858513 MHBZGMZGHYDSBA-KUKWCLJQSA-N 318.192 1.761 30 40 DDEB CC(=O)c1ccc(S(=O)(=O)N(C)[C@]2(C#N)CCOC2)cc1 95944057 HHDHHIFNILBADU-AWEZNQCLSA-N 308.359 1.192 30 40 DDEB C#CCN1CCC(C(=O)N2CCC[C@@H](N3CCCC3)C2)CC1 69918691 JXIWAYIKYJYFNC-QGZVFWFLSA-N 303.450 1.418 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)[C@H]3C[C@@H]3c3ccco3)CC2)c1 71835226 OHVIOLKACGMQOV-GJZGRUSLSA-N 322.368 1.999 30 40 DDEB Cc1nc(CN2CCC[C@H](COc3cc(C#N)ccn3)C2)no1 1776001195 DPJUQDJGUSYUGZ-AWEZNQCLSA-N 313.361 1.936 30 40 DDEB CCCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 256106629 HICSQFRUQXWIGI-KHMAMNHCSA-N 322.467 1.270 30 40 DDEB C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccnc1 4918335 RFHJSTXFEFMTKN-XNTDXEJSSA-N 320.330 1.692 30 40 DDEB CC1=NN(C(N)=S)C(=O)/C1=N/Nc1cccc(Cl)c1C 100150370 PMMJOQOMOXPMHB-MHWRWJLKSA-N 309.782 1.878 30 40 DDEB N#Cc1cccc(C(=O)NCCc2nnc3n2CCCCC3)c1 12971412 MKIAZCJRKCESIN-UHFFFAOYSA-N 309.373 1.849 30 40 DDEB C[C@H](O)CNC(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 6754985 BYCFUOYMQDLECP-QMMMGPOBSA-N 309.391 1.973 30 40 DDEB C[C@@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)N1CCOC[C@H]1C 97379224 DAQPOUOIRQEQSI-NWDGAFQWSA-N 304.350 1.988 30 40 DDEB CC(C)CNC(=O)N1CCC[C@H](CC(=O)NC[C@H](C)C#N)C1 96420809 ZYDMUBOMRSKMPV-ZIAGYGMSSA-N 308.426 1.730 30 40 DDEB CS(=O)(=O)NC[C@H]1CCCN(Cc2ccccc2C#N)C1 52691830 IQXFIDGQPHKQLI-CYBMUJFWSA-N 307.419 1.319 30 40 DDEB N#Cc1cccc(NC(=O)CN2C(=O)c3cccc(N)c3C2=O)c1 3287675 KRTXJOWEGQEDGI-UHFFFAOYSA-N 320.308 1.375 30 40 DDEB N#Cc1cccc(C(=O)NCc2ccc(N3CCOCC3)nc2)c1 14846280 YDLMFVCGBAPHHB-UHFFFAOYSA-N 322.368 1.720 30 40 DDEB COc1ncccc1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 44907703 RWNDGMNIXXHNPF-UHFFFAOYSA-N 323.356 1.319 30 40 DDEB C=CCOc1ccc(Cl)c(C(=O)N2CC[C@H](C(N)=O)C2)n1 65493967 BXPFUOYBXPNXKY-VIFPVBQESA-N 309.753 1.247 30 40 DDEB NS(=O)(=O)c1ccc(N/N=C/c2ccc3c(c2)OCO3)cc1 5754245 BQLUTPINXUQNRD-LZYBPNLTSA-N 319.342 1.509 30 40 DDEB C[C@H](NS(=O)(=O)CCCCC#N)C(=O)NC1CCCC1 68899859 DVXIGSBMEITWET-NSHDSACASA-N 301.412 1.047 30 40 DDEB CN1CCN([C@@H](/C(O)=N/c2ncn[nH]2)c2ccccc2)CC1 69595741 WJQCDGFKHKUEQZ-CYBMUJFWSA-N 300.366 1.381 30 40 DDEB C[C@@](O)(CNc1ncc(C#N)cc1Cl)CN1CCOCC1 78343445 OJYWZSBMLRSMRE-CQSZACIVSA-N 310.785 1.102 30 40 DDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2ccsc2)C1 225800557 KUSDTZUKYRMJNZ-LLVKDONJSA-N 300.343 1.703 30 40 DDEB COC(=O)[C@H](NCC(=O)NCC#Cc1ccccc1)C(C)(C)C 95413976 CJCYVGOIGOBRFQ-INIZCTEOSA-N 316.401 1.332 30 40 DDEB C=CCn1c2c(ccc1=O)C[C@H](NC(=O)N1CCCC1)CC2 96189721 HNDBJNHKAONTLU-CQSZACIVSA-N 301.390 1.697 30 40 DDEB CC(C)(C#N)NS(=O)(=O)c1cc(Cl)cc2c1OCC2 96502814 AYUVHABSFDGJOJ-UHFFFAOYSA-N 300.767 1.855 30 40 DDEB N#Cc1cccc(S(=O)(=O)Nc2ccn(CC(F)F)n2)c1 96452489 XZEVOVNKEYDCGD-UHFFFAOYSA-N 312.301 1.821 30 40 DDEB Cc1nc(C)c(C#N)c(SCC(=O)NCc2ccccn2)n1 69808554 IUTJUXQPYGJVDL-UHFFFAOYSA-N 313.386 1.769 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(O)c(OCC)c2)C1=O 494316 SSEORFZTLLHNDN-FLIBITNWSA-N 316.313 1.439 30 40 DDEB O=C1NN=C(C(F)(F)F)/C1=N/Nc1cc(-c2ccccc2)n[nH]1 13408043 YMGCKEZNCUQGQH-UHFFFAOYSA-N 322.250 1.893 30 40 DDEB COC1=C(NCC(C)C)C(=O)C(OC)=C(NCC(C)C)C1=O 1615589 DXWHFYJTJAUAFQ-UHFFFAOYSA-N 310.394 1.345 30 40 DDEB CS(=O)(=O)NC[C@@H]1CCCCN1Cc1ccccc1C#N 26174092 MVHLOFMQWUBHPJ-HNNXBMFYSA-N 307.419 1.462 30 40 DDEB N#Cc1cnn(-c2ccc(C(=O)Nc3ccccn3)cc2)c1N 57964185 HNVBRGDFVHVOPM-UHFFFAOYSA-N 304.313 1.973 30 40 DDEB C=CCn1/c(=N/C(=O)C(=O)OC)sc2cc(OCC)ccc21 2171527 XLFSWOUAENVRFJ-NXVVXOECSA-N 320.370 1.888 30 40 DDEB C=CCNC(=O)c1ccc2nc(N3C(=O)CCC3=O)sc2c1 107652462 UWZJXRNCYJBRPY-UHFFFAOYSA-N 315.354 1.866 30 40 DDEB C=C(C)Cn1c(=O)c2c(nc3n(CC)c(C)cn23)n(C)c1=O 4250929 DCBGVGFEXJDZFB-UHFFFAOYSA-N 301.350 1.054 30 40 DDEB C=CCn1c(O)c(C(=O)NCCCO)c(=O)c2ccccc21 5850325 BBWRSQNFMDMZJX-UHFFFAOYSA-N 302.330 1.005 30 40 DDEB CCc1nc(N2CCNCC2)c(C#N)c2c1COC(C)(C)C2 20358387 LIRQNKYHFPWBRJ-UHFFFAOYSA-N 300.406 1.777 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N1CCCC[C@H]1[C@@H](C)N 70430951 LQLSRZRMHUISBD-OCCSQVGLSA-N 307.419 1.757 30 40 DDEB C[C@@H]1O[C@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O 4983927 XUWPJKDMEZSVTP-UOSCCXBLSA-N 300.266 1.171 30 40 DDEB biogenic,in-vivo C[C@@H]1COC[C@@H](C)N1CCS(=O)(=O)c1ccc(C#N)cc1 81515354 HOIZCSMOHFKNGL-CHWSQXEVSA-N 308.403 1.441 30 40 DDEB N#Cc1nc(N2CCN(c3ccc(N)nc3)CC2)ccc1Cl 96453631 GGPHJDZFMLVQBO-UHFFFAOYSA-N 314.780 1.910 30 40 DDEB CNC(=O)[C@]1(COC)CCCN1C(=O)CC1(C#N)CCCCC1 585110748 SEQYMGMOJDDKBY-QGZVFWFLSA-N 321.421 1.604 30 40 DDEB N=C(N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)N[N+](=O)[O-] 3206253 XCQCJIVJTGCKLH-RIYZIHGNSA-N 317.265 1.025 30 40 DDEB CCN(CC)c1ccc(/C=N/N=C(\N)c2nonc2N)cc1 4162699 YRNGGGVUITZXDZ-RQZCQDPDSA-N 301.354 1.237 30 40 DDEB N#Cc1ccc(CN2CCN(C(=O)c3ccc[nH]c3=O)CC2)cc1 17844094 QOMWJHWMMWGIDA-UHFFFAOYSA-N 322.368 1.205 30 40 DDEB CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cn(CC)c1=O 202743906 MSCNRLPREGAXBP-UHFFFAOYSA-N 321.182 1.344 30 40 DDEB O=S1(=O)CC[C@H](N/N=C/c2ccc(Br)cc2)C1 6471919 FGUFCYYJFVKMFM-DELQEKLWSA-N 317.208 1.560 30 40 DDEB CCCCS(=O)(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225490282 KKFSPINFWMKMGX-GFCCVEGCSA-N 324.406 1.321 30 40 DDEB N#Cc1cnc(N2CCN(c3ncc(F)cn3)CC2)c(Cl)c1 273522788 SJBURBNNXFOICW-UHFFFAOYSA-N 318.743 1.862 30 40 DDEB N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCC2)cc1 358141 WYXJIZQQZBKFTN-UHFFFAOYSA-N 303.347 1.286 30 40 DDEB N#Cc1ccc(N2CCC(C(=O)NCCn3ccnc3)CC2)nc1 41816535 ZNAFRKRZUNSFLK-UHFFFAOYSA-N 324.388 1.183 30 40 DDEB COc1ccnc(N2CCN(C(=O)C3(C#N)CCCC3)CC2)n1 57253809 GMCQLZGHBZBSOC-UHFFFAOYSA-N 315.377 1.218 30 40 DDEB COC[C@@H](C)NC(=O)CO/N=C/c1ccc(OC(F)F)cc1 9451830 VYNVXSCPOUTNCI-LZUJDIRXSA-N 316.304 1.790 30 40 DDEB C=CC/N=C(/NCCCOCCOC)NCc1cc(C)on1 95397724 NFDHKVNMPSRAEE-UHFFFAOYSA-N 310.398 1.257 30 40 DDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC(N(C)C)CC1 71827902 SOJZPYDIEDWOKL-ZDUSSCGKSA-N 301.390 1.878 30 40 DDEB CN1CCN(CC(=O)N(C)C(C)(C)C#N)Cc2ccccc21 69089842 QNOWSKTZYOEQMQ-UHFFFAOYSA-N 300.406 1.699 30 40 DDEB CC1(C)CC(=O)C2=C(C1)Nc1nc(N)nn1[C@H]2c1ccncc1 18200598 YSZVRTHXNYZINB-ZDUSSCGKSA-N 310.361 1.913 30 40 DDEB N/C(=N/OCC(=O)Nc1ccc2c(c1)OCCO2)C(F)(F)F 95444395 LQJYVVAKYVPASS-UHFFFAOYSA-N 319.239 1.247 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)C(=O)O 218371618 ZEBIXMOSITZGEQ-NQBHXWOUSA-N 313.762 1.835 30 40 DDEB C=CCN1CC2(CCN(Cc3ccccn3)CC2)OCC1=O 96062139 PIKWKQHHLKONCX-UHFFFAOYSA-N 301.390 1.461 30 40 DDEB CC/N=C(/NCc1nc(C)no1)N(C)Cc1cccc(OC)c1 96406088 BYPLRMTUZPXQJT-UHFFFAOYSA-N 317.393 1.984 30 40 DDEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)c3cccn3C)[C@H]2C1 96250453 IBZQUFQIWDOGSI-BPUTZDHNSA-N 304.390 1.847 30 40 DDEB Cc1cc(CN2CCN(C(=O)C3(C#N)CCCC3)CC2)no1 41998697 QFLRITVWYARDQN-UHFFFAOYSA-N 302.378 1.711 30 40 DDEB C#CCOc1cc(CNC(=O)N2CCSCC2)ccc1OC 72230657 LYHNUDMUSTXUFR-UHFFFAOYSA-N 320.414 1.966 30 40 DDEB C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C#N)c1 72282407 VIQXKXXWVOMLFV-TZMCWYRMSA-N 305.403 1.415 30 40 DDEB C=CCn1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)n1 10010743 HHNRSOTYHZRMOO-UHFFFAOYSA-N 319.321 1.137 30 40 DDEB CC(=O)C1=C(C)N=C(N[N+](=O)[O-])N[C@H]1c1cccc([N+](=O)[O-])c1 408732761 YKRBQKYTDADQEH-LBPRGKRZSA-N 319.277 1.239 30 40 DDEB O=C(/N=C1/NCCS1)[C@H]1CCCN1C(=O)Cc1ccccc1 67475980 CLQNMYZMKYIXQW-CYBMUJFWSA-N 317.414 1.439 30 40 DDEB N#CCCN(CCc1ccccc1F)CCN1CCOCC1 95945451 UCBRUAAEJREPHA-UHFFFAOYSA-N 305.397 1.916 30 40 DDEB C=CCNC(=O)c1nn(C)c2c1Cc1cc(OC)c(OC)cc1-2 32092598 IZZDDLGTJGSSBY-UHFFFAOYSA-N 313.357 1.924 30 40 DDEB COC1(OC)[C@H](c2ccccc2)C(C#N)(C#N)C1(OC)OC 5521165 WDGAWWIRFSEZCV-CYBMUJFWSA-N 302.330 1.796 30 40 DDEB C=CCn1cnnc1SCC(=O)Nc1nnc(C(C)C)o1 32832018 IRLYCSAWPNCCJA-UHFFFAOYSA-N 308.367 1.701 30 40 DDEB O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)n1nnnc1N2 18195971 RAYVZXPEQVJKRO-AWEZNQCLSA-N 311.301 1.424 30 40 DDEB C[C@H](CC#N)N(C)c1sc(S(C)(=O)=O)cc1[N+](=O)[O-] 97083898 IUNQZEPVXPBWKK-SSDOTTSWSA-N 303.365 1.798 30 40 DDEB C#CC[C@@H](Nc1nc(-c2cccnc2)nc2ccccc12)C(N)=O 89261477 SJDJCIHIYFQWSH-OAHLLOKOSA-N 317.352 1.981 30 40 DDEB CN(C)c1ncccc1O[C@H]1CCN(c2ccc(C#N)nn2)C1 225575174 SSCPWKDXELNOFT-ZDUSSCGKSA-N 310.361 1.467 30 40 DDEB C=CCN1CC[C@H]2O[C@H](C(=O)NCc3ccccn3)CC[C@H]21 96065368 CGIRXVHLSCZIEH-OAGGEKHMSA-N 301.390 1.506 30 40 DDEB Cc1c(N2CCC[C@H]2C(=O)N(C)C)cc(C#N)cc1[N+](=O)[O-] 96453304 SLOOGBZPKUFWEK-LBPRGKRZSA-N 302.334 1.832 30 40 DDEB C[C@@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)N1CCOC[C@@H]1C 97379225 DAQPOUOIRQEQSI-RYUDHWBXSA-N 304.350 1.988 30 40 DDEB C=CCN1/C(=N\C(=O)[C@H](C)CC)S[C@@H]2CS(=O)(=O)C[C@H]21 252017211 WTYVRUOYXSDSLS-PIDIVTGCSA-N 316.448 1.316 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 4524189 OEWFLNZAFXFIFF-RTVYZRQZSA-N 315.285 1.719 30 40 DDEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/C)S2)cc1 2728551 WALOSNAQMLPCBK-KXEGMRRWSA-N 321.402 1.974 30 40 DDEB N#Cc1cnc(N2CCO[C@@H](C(=O)N3CCCC3)C2)c(Cl)c1 1889096052 PTVBEDZNALTMMS-CYBMUJFWSA-N 320.780 1.434 30 40 DDEB N#Cc1ncccc1N1CCC[C@@H](C(=O)N2CCSCC2)C1 2086856611 GBMVWBSATSGUHQ-CYBMUJFWSA-N 316.430 1.745 30 40 DDEB COCCCn1c(=N)c(C#N)cc2c(=O)n3cc(C)ccc3nc21 100627970 OVHLSCKFBZWJHR-UHFFFAOYSA-N 323.356 1.345 30 40 DDEB O=C1CCCC2=C1[C@H](c1ccccc1[N+](=O)[O-])n1nnnc1N2 18195983 SYEYEBALGJXIFC-ZDUSSCGKSA-N 312.289 1.603 30 40 DDEB C=CCNC(=O)CNC(=O)Nc1cc(F)ccc1-n1cccn1 95992506 CMYMHPJCGFPCHN-UHFFFAOYSA-N 317.324 1.435 30 40 DDEB Cn1cnc(C(N)=O)c1N/C(S)=N/C(=O)c1ccccc1 34406317 BIPYIUKMNFPYHS-UHFFFAOYSA-N 303.347 1.057 30 40 DDEB N#Cc1c2n(c(=O)n(CCOc3cccc(F)c3)c1=O)CCC2 32327495 IXYWICHBAWKCMZ-UHFFFAOYSA-N 315.304 1.046 30 40 DDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 4957604 PGNBFUKKUAHISU-ZDUSSCGKSA-N 320.301 1.526 30 40 DDEB N#C[C@@H](C(=O)c1ccccc1)C(=O)[C@H]1CC(=O)N(CC2CC2)C1 100827972 VICXGEKRTLYUMN-GJZGRUSLSA-N 310.353 1.837 30 40 DDEB COC(=O)C1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 21010688 AVDMANYKVYMDKG-UHFFFAOYSA-N 308.359 1.132 30 40 DDEB N#Cc1ccnc(N2CCN(c3cc(Cl)nc(N)n3)CC2)c1 32779226 JVDZBSVNWIZTBV-UHFFFAOYSA-N 315.768 1.305 30 40 DDEB Cn1c(/C(O)=N/S(=O)(=O)N2CCCC2)cc2ccccc21 52771200 SAMSWUKXLGUEDA-UHFFFAOYSA-N 307.375 1.824 30 40 DDEB COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1O 567455 CTRFBFOBDACYGZ-XNTDXEJSSA-N 306.343 1.713 30 40 DDEB CC(=O)O[C@]1(C#N)C[C@H]2O[C@H]1[C@@H]1[C@@H]2N=NN1C(=O)OC(C)(C)C 102921671 PVBCASQFYFFREH-WCCFOQQASA-N 322.321 1.338 30 40 DDEB O=c1c2cnn(-c3ccccc3)c2ncn1/N=C/c1ccncc1 3265589 JJIZCGUAMMSXNX-KEBDBYFISA-N 316.324 1.859 30 40 DDEB N#CCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 3885191 DPYSSVMKFZWZLZ-UHFFFAOYSA-N 307.375 1.713 30 40 DDEB CCOC(=O)[C@@H]1CCCN(C(=O)COc2ccccc2C#N)C1 28452809 POZDSXJOAQCGMO-CQSZACIVSA-N 316.357 1.739 30 40 DDEB N#Cc1csc(CN2CC[C@H](Nc3ccc4nccn4n3)C2)c1 548349490 JFGMHSNLWODGTA-ZDUSSCGKSA-N 324.413 2.349 30 40 DDEB COc1ccc(O)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 409159838 AKAYLQXAOWPYKO-KUMKQNMBSA-N 312.325 1.542 30 40 DDEB Cc1cn2nc(N[C@@H]3CCN(c4ccc(C#N)cn4)C3)ccc2n1 569379817 RXITZJXZNJSMMM-CQSZACIVSA-N 319.372 1.995 30 40 DDEB O=C1C[C@@H](/C(O)=N/c2ncn[nH]2)CN1c1n[nH]c2ccccc12 95474449 FZGLOYIRPWXACU-MRVPVSSYSA-N 311.305 1.322 30 40 DDEB N#Cc1nccnc1N1CCC(CNC(=O)c2ccco2)CC1 206600925 MZGPUCDUPXFBKY-UHFFFAOYSA-N 311.345 1.588 30 40 DDEB CCN(Cc1ccc(C#N)cc1F)S(=O)(=O)c1cnn(C)c1 40539641 SRLPDPNKDPFVPW-UHFFFAOYSA-N 322.365 1.642 30 40 DDEB N#CCCN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 32514557 PRFXVMINMZESEX-ZDUSSCGKSA-N 312.373 1.818 30 40 DDEB C[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1)CN1CCCC1=O 58197212 PJYLVLUIXCVIAE-LBPRGKRZSA-N 321.402 1.095 30 40 DDEB C[C@H](NC(=O)CCc1ccc(C#N)cc1)c1nnc2n1CCC2 44934582 GSQKIRCVWVVNPP-LBPRGKRZSA-N 309.373 1.906 30 40 DDEB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)N(CCC#N)CCC#N)OC2=O 100260155 FQMIYILVTRWRNS-HOTGVXAUSA-N 303.362 1.764 30 40 DDEB C[C@@H](C(=O)N1CCCC1)N1CCN(c2ccc(C#N)nc2)CC1 88758022 OXMCABHVASQGNN-AWEZNQCLSA-N 313.405 1.086 30 40 DDEB N#Cc1c(F)cccc1NCCNC(=O)NCCn1cccc1 97227471 WJVWSKGGYUUNHW-UHFFFAOYSA-N 315.352 1.910 30 40 DDEB C=CCn1c2c(ccc1=O)C[C@H](NC(=O)c1ccnnc1)CC2 96189707 YEYKDCLAEYBTER-CQSZACIVSA-N 310.357 1.112 30 40 DDEB C=CCN1/C(=N/C(=O)CCC)S[C@@H]2CS(=O)(=O)C[C@H]21 5575928 XMTQMOBJTDTIHE-QNHQHOPMSA-N 302.421 1.070 30 40 DDEB COC(=O)C1(C(=O)OC)[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N 33615 XLDDVRNKKDXEQE-NSHDSACASA-N 318.716 1.803 30 40 DDEB COC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N 20840726 ILJNNAJYEQHOGA-UHFFFAOYSA-N 314.326 1.932 30 40 DDEB N#Cc1cn([C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)nc1O 585090167 LDWBGYPEMXIARV-ZDUSSCGKSA-N 324.296 1.170 30 40 DDEB CN(CCCN1C(=O)NC(C)(C)C1=O)Cc1cccc(C#N)c1 52580233 NWZPFRMNNFGEBE-UHFFFAOYSA-N 314.389 1.711 30 40 DDEB C=CCN/C(=N\[C@H](C)c1ccccc1)NCCNS(C)(=O)=O 78751827 LLWHMJXUEDLBLR-CYBMUJFWSA-N 324.450 1.018 30 40 DDEB Cc1nc(C#N)c(NC[C@@H](c2ccco2)N2CCOCC2)o1 27795074 ZNQKOGQWSACRCN-ZDUSSCGKSA-N 302.334 1.933 30 40 DDEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CCc2ccncc2)C1=O 58313068 KPZXEQPMZINHEI-SFHVURJKSA-N 320.352 1.963 30 40 DDEB N#C[C@H](NC(=O)CCNC(N)=O)c1ccc(Cl)c(Cl)c1 95461546 FMHDXJZQIJDGMT-JTQLQIEISA-N 315.160 1.733 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3cccc(F)c3)[C@]12C#N 103010469 UJXFATCZGXBJMK-UBHSHLNASA-N 300.293 1.260 30 40 DDEB O=C[C@@]12[C@@H]3[C@@H]4[C@H]5[C@@H]6[C@H](CC[C@H]36)O[C@H]1[C@@H]5[C@@H]1[C@@H]3CC[C@@H](O)[C@@H]3[C@@H]2[C@H]41 104287115 UGZDBBQRNAWFTH-JZRSTTHESA-N 312.409 1.734 30 40 DDEB CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2C#N)cc1 8185202 WFASJXRQRIXOBA-UHFFFAOYSA-N 315.354 1.719 30 40 DDEB O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)n1nnnc1N2 18195969 RAYVZXPEQVJKRO-CQSZACIVSA-N 311.301 1.424 30 40 DDEB Cn1c(=O)n(C)c2cc(/C=N\N3C(=O)CSC3=S)ccc21 409346685 OCLXIWQROBBVKT-NSIKDUERSA-N 320.399 1.071 30 40 DDEB CC(=O)NC(=O)c1cc2cc(Cl)ccc2o/c1=N\OC(C)=O 1889052872 NJEPRZLHIIQEBB-VKAVYKQESA-N 322.704 1.741 30 40 DDEB NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1cccnc1 40288567 SNOXNNYYSUDYDH-CQSZACIVSA-N 309.329 1.399 30 40 DDEB Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C2CC2)c1C#N 350690 NPFWEPRVVRKLNZ-UHFFFAOYSA-N 319.386 1.749 30 40 DDEB C=CCN1C(=O)/C(=C/N[C@@H]2CCC[C@@H](C)[C@@H]2C)C(=O)NC1=S 105339575 RHJBEELGMSBUPV-ROHRRLTFSA-N 321.446 1.714 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)NC1=NCCS1 36724927 KVPTXBXZHKASMN-UHFFFAOYSA-N 305.407 1.565 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1NCCCc1n[nH]c(N)c1C#N 23296120 QZYYJZZFPOUBKX-UHFFFAOYSA-N 311.305 1.688 30 40 DDEB Cc1cnc(CN2CC[C@@H](CNc3ccc(C#N)cn3)C2)cn1 65502538 OHXJSADBFYJFMA-HNNXBMFYSA-N 308.389 1.986 30 40 DDEB CC(=O)C1=C(c2ccccc2)N(C(C)=O)n2cnnc2S1 4518249 XALZQSDDHOYVJM-UHFFFAOYSA-N 300.343 1.826 30 40 DDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 5420004 ZHEVHTVPHQVKAS-JAZJYCRLSA-N 324.427 1.304 30 40 DDEB CCC(CC)=NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 5504663 SPDWKSMTHVEVET-UHFFFAOYSA-N 300.340 1.830 30 40 DDEB CC/C(C)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C 4713309 PBSOZNDQNSTUFI-VCHYOVAHSA-N 320.397 1.667 30 40 DDEB O=C(NCC#Cc1ccccn1)c1n[nH]c2ccccc2c1=O 89866502 DNHWKYUWRZUAIP-UHFFFAOYSA-N 304.309 1.100 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@@H]1[C@@H]1CCC[C@H]1O 521398591 SANGSVGSBIMVTB-NUEKZKHPSA-N 317.345 1.833 30 40 DDEB CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(C#N)C(=O)O)cc1 218386761 CXLBQDBPTAMHHR-YDHLFZDLSA-N 307.371 1.744 30 40 DDEB Cc1ccc(CN2CCC3(CC2)C(=O)N(CC#N)CCN3C)o1 96050086 ZYTTVISJCGUBIK-UHFFFAOYSA-N 316.405 1.220 30 40 DDEB N#Cc1ccncc1N1CCC[C@@H](NS(=O)(=O)C2CC2)C1 1889108456 OERLZZRPVVTWFV-GFCCVEGCSA-N 306.391 1.004 30 40 DDEB CC(C)CNC(=O)[C@H](C#N)C(=O)c1ccc(-n2ccnc2)cc1 101966187 QEOQZTXMHZDPTC-OAHLLOKOSA-N 310.357 1.967 30 40 DDEB Cc1ccc(C(N)=O)c(OCC(=O)NC2(C#N)CCCCC2)c1 32866081 KKPDHBIAZXTTJL-UHFFFAOYSA-N 315.373 1.815 30 40 DDEB CCOc1ccc(NC(=O)Cn2cnnc2C#N)cc1OCC 53225002 QUEDJVVRPYBPEJ-UHFFFAOYSA-N 315.333 1.586 30 40 DDEB C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(F)cc1F 54359340 QFOIVUSCRPPZQX-MRVPVSSYSA-N 320.299 1.407 30 40 DDEB CC(C)N1CC[C@H](CNC(=O)COc2ccc(C#N)cc2)C1 58210283 ISJHBJWISSDAQN-OAHLLOKOSA-N 301.390 1.784 30 40 DDEB C=CCNC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O 113941074 NWWROFFIDQDRMU-JTQLQIEISA-N 300.355 1.282 30 40 DDEB N#Cc1ccc(O[C@H]2CN(C3CCC3)Cc3ccnn3C2)nc1 306123337 AKMJHVVLYFZNOD-INIZCTEOSA-N 309.373 1.965 30 40 DDEB C#CCN(CC#C)S(=O)(=O)CCc1ccc([N+](=O)[O-])cc1 96001986 WYNLMJLATRDTBF-UHFFFAOYSA-N 306.343 1.036 30 40 DDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCC(C)C 408709613 VBJXZOOTKRHWJJ-UHFFFAOYSA-N 317.389 1.703 30 40 DDEB C#CCN(CC(=O)N[C@](C)(C#N)C1CC1)Cc1cccc(C)n1 76089912 DVSSDLIZPHNJRS-GOSISDBHSA-N 310.401 1.634 30 40 DDEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1 408726384 BIOIXSIGWMIADD-YGGVYHJUSA-N 313.357 1.877 30 40 DDEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CC 36638739 QLYLWBCEDXDICC-LAUCZZPQSA-N 304.437 1.149 30 40 DDEB CCCCOCCCN/C(=N\CC)NCCc1nc(C)no1 75611957 JSVPVOZKVZOVRU-UHFFFAOYSA-N 311.430 1.682 30 40 DDEB CC(=O)c1cccc(OC[C@@H](O)CN(CCC#N)CCC#N)c1 32682403 NPSYIKCTVKDAMF-INIZCTEOSA-N 315.373 1.758 30 40 DDEB N#Cc1cccc(OC[C@H]2CO[C@@H]3CN(c4ncccn4)C[C@@H]32)c1 96216415 AMSGYVLWZOHCLC-USXIJHARSA-N 322.368 1.878 30 40 DDEB CN(C)C(=O)OCCN1CCN(c2ccc(C#N)cc2F)CC1 158168109 LTTGRVBNXALVFT-UHFFFAOYSA-N 320.368 1.518 30 40 DDEB CCOC(=O)N1CCN(C(=O)COc2ccc(C#N)cc2)CC1 3252587 PHQPISSAWDCEJP-UHFFFAOYSA-N 317.345 1.238 30 40 DDEB CN1CCCC[C@H]1C(=O)N1CCN(c2ccccc2C#N)CC1 19110741 WLBGRFOZJNSNCH-KRWDZBQOSA-N 312.417 1.691 30 40 DDEB Cc1[nH]c(=O)nc(SCC(=O)NC2CCC(C)CC2)c1C#N 32776389 MMMRQHXVCVDZCE-UHFFFAOYSA-N 320.418 1.737 30 40 DDEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1Nc1cnn(C)c1 52487492 ZMWSYQBEDIWLLF-LLVKDONJSA-N 322.328 1.887 30 40 DDEB C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)CC(=O)N2 4944170 BCZZTDKWUXMMRQ-LLVKDONJSA-N 311.366 1.969 30 40 DDEB COc1ccc(C/C(=N/N=C(N)N)c2ccc(OC)cc2)cc1 6457655 SDMZBAVXOOZBRL-SILNSSARSA-N 312.373 1.924 30 40 DDEB C=CCNC(=O)[C@@H](C)N1CCC(NC(=O)c2occc2C)CC1 58341341 BOCKGEMCBVAQJH-CYBMUJFWSA-N 319.405 1.473 30 40 DDEB COc1cc(C#N)cc(Cl)c1OCc1nc(N)nc(N)n1 12752405 UOHNEFMZNYPGTF-UHFFFAOYSA-N 306.713 1.149 30 40 DDEB N/C(=N/OCC(=O)NC12CC3CC(CC(C3)C1)C2)[C@@H]1CCOC1 80289462 HGCNUGFSEHPYOE-DLUQRMLASA-N 321.421 1.397 30 40 DDEB C=CCO[C@H](C)C(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O 69125565 HPFALFGYLLPIBP-LOIXOFCESA-N 309.366 1.109 30 40 DDEB N#C[C@]1(N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1cccc(F)c1 218504070 AXVTUVRXQHYXTB-HRCADAONSA-N 316.357 1.986 30 40 DDEB N#Cc1cccnc1OC1CCN(C(=O)c2cnccn2)CC1 96119285 FWWPCNBLIFUGHA-UHFFFAOYSA-N 309.329 1.427 30 40 DDEB C=C(C)CN(CC)S(=O)(=O)c1ccc(OC)c(C(N)=O)c1 26748328 ILJOSPIPUSKDIN-UHFFFAOYSA-N 312.391 1.381 30 40 DDEB CC(=O)c1cccc(O[C@@H](C)C(=O)[C@@H](C#N)C(=O)NC(C)C)c1 103987390 SPLPLNJLUZVLGW-SWLSCSKDSA-N 316.357 1.890 30 40 DDEB COc1c2c(cc3c1[C@@H](C#CC(C)(C)O)N(C)CC3)OCO2 20759084 OROLHBZWRRMVSW-GFCCVEGCSA-N 303.358 1.727 30 40 DDEB biogenic NC(=O)c1ccc(CON=C2CCC3(CC2)OCCO3)cc1 54232272 DTCXTKWFGXZETC-UHFFFAOYSA-N 304.346 1.975 30 40 DDEB Cc1nn(CC(=O)c2ccc(F)cc2F)c(=O)c(C#N)c1C 27944697 XDTKHXKSDIVXKZ-UHFFFAOYSA-N 303.268 1.893 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)Cn1ncc(Cl)c(Cl)c1=O 3535452 NWQHGZCZSBHKCO-LBPRGKRZSA-N 317.176 1.605 30 40 DDEB CC(C)[C@@H](Oc1ccccc1C#N)C(=O)N1CC[C@@H](C(N)=O)C1 65552573 AYSXOCXOVOKSNC-UKRRQHHQSA-N 315.373 1.295 30 40 DDEB C=CCCO[C@H](C)C(=O)N1CCC(c2nncn2CC)CC1 65614987 NLBYHBCHHIBLCN-CYBMUJFWSA-N 306.410 1.985 30 40 DDEB C[C@@H](C(=O)Nc1ccccc1C#N)N(C)CC(=O)NC(C)(C)C 7659627 CZXHWRUOEKODFD-LBPRGKRZSA-N 316.405 1.732 30 40 DDEB C[C@H](N)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 70173621 QUKGIGREXDAKEE-SWLSCSKDSA-N 307.419 1.447 30 40 DDEB CC#CCN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C#N)cc1 95944289 MSKUUWIGXZLCQH-HNNXBMFYSA-N 318.398 1.751 30 40 DDEB C=CCn1c(CCCC)nnc1SCC(=O)N1CCOCC1 408560233 GFDKNVJIAJZDMR-UHFFFAOYSA-N 324.450 1.758 30 40 DDEB Cc1cccc(CN(C)Cc2cc(O)n3ncc(C#N)c3n2)n1 1559912280 QWCCYXGAMZXJBL-UHFFFAOYSA-N 308.345 1.642 30 40 DDEB Cc1sc(NC(=O)c2nccnc2C(=O)O)c(C#N)c1C 32100498 SAHZZEDCQSLQEK-UHFFFAOYSA-N 302.315 1.977 30 40 DDEB C=CCn1nc(-c2ccc(OC)c(OC)c2)cc(C(=O)O)c1=O 225962690 LEECUTQDZLTQJY-UHFFFAOYSA-N 316.313 1.812 30 40 DDEB COC(=O)[C@H](C)[C@@H](C)S(=O)(=O)/N=C(/O)c1occc1C 330032099 IFUXOFCXTGLFFK-RKDXNWHRSA-N 303.336 1.420 30 40 DDEB C=CCNC(=O)[C@H](C)N1CCN(c2ccccc2OC)CC1 15545385 FXHXXIDXRBETNV-AWEZNQCLSA-N 303.406 1.508 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)CCc3ccc[nH]3)CC[C@H]2C1 1565550664 DQURBIFSFPKRMG-DOTOQJQBSA-N 317.433 1.683 30 40 DDEB CCOC(=O)C#C[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C 20113409 IMDTZDLYYBNJNS-LBPRGKRZSA-N 317.341 1.519 30 40 DDEB biogenic O=[N+]([O-])c1cccc(/C=N\NS(=O)(=O)c2ccccc2)c1 32561926 SKRKKLVWIJOXCD-UVTDQMKNSA-N 305.315 1.907 30 40 DDEB C[C@H]1CN(C(=O)CN(CCC#N)Cc2ccccn2)C[C@H](C)O1 79020225 YVGKTPQBMBMQQO-GJZGRUSLSA-N 316.405 1.433 30 40 DDEB Cc1c(C(=O)N(C)C)sc(NC(=O)c2ccnn2C)c1C#N 2781771 LSDRWSJQMLOBDP-UHFFFAOYSA-N 317.374 1.616 30 40 DDEB NC(=S)N/N=C\c1cc2c(cc1Br)OCO2 4946320 NZLADUYHXBOARV-BASWHVEKSA-N 302.153 1.345 30 40 DDEB CC[C@H](C#N)S(=O)(=O)N(C)[C@H](C)[C@@H]1Cc2ccccc2O1 107536903 UFIXSSPFDUCCHW-KYOSRNDESA-N 308.403 1.942 30 40 DDEB N#Cc1cnn(CCOC(=O)c2ccc(-n3ccnc3)cc2)c1N 95463431 MFVZSZVJAOWPQV-UHFFFAOYSA-N 322.328 1.380 30 40 DDEB N#Cc1cccc(OCCN2Cc3ccccc3C[C@H]2C(N)=O)c1 58155859 AHZPEUWOWSGQGI-SFHVURJKSA-N 321.380 1.849 30 40 DDEB N/C(=N\OCC(=O)NCC(F)(F)F)c1ccc(Cl)cc1 29465451 XHBGVZYZMNJXLW-UHFFFAOYSA-N 309.675 1.655 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)c(O)c1 100237092 KSLXZVZLLJCENW-ICXKTMQBSA-N 312.325 1.629 30 40 DDEB O=C(O)[C@H]1C[C@@H]1C(=O)NCC#Cc1ccc(C(F)(F)F)cc1 96479912 VXXVQUSIAAMAMG-RYUDHWBXSA-N 311.259 1.894 30 40 DDEB O=C1OCc2ccc(-c3ccc(/C=N/Nc4nnn[nH]4)o3)cc21 18173319 IBMNTXNCYMDQMD-GIDUJCDVSA-N 310.273 1.576 30 40 DDEB N#Cc1cc(N2CCC(S(N)(=O)=O)CC2)c2ccccc2n1 76062757 CEGQBVZONFIJFR-UHFFFAOYSA-N 316.386 1.364 30 40 DDEB CC(C)CS(=O)(=O)C1CN(C(=O)c2ccc(C#N)cc2)C1 96121956 KKNVCAKBCAMWLP-UHFFFAOYSA-N 306.387 1.453 30 40 DDEB CCCNC(=O)CN(C)CCC(=O)Nc1sccc1C#N 21472379 WANYMCBJQGNGGR-UHFFFAOYSA-N 308.407 1.406 30 40 DDEB N#Cc1ccc([C@@H](O)CSc2n[nH]c(=O)n2C2CC2)cc1 24764623 HELWXWXZLJXJDC-LBPRGKRZSA-N 302.359 1.604 30 40 DDEB CC1(C)CC(=O)C2(CNc3c(C#N)c(CC#N)nn3C2)C(=O)C1 6668781 OWNJTIBEDYGTQZ-UHFFFAOYSA-N 311.345 1.191 30 40 DDEB CNC(=O)[C@H](C#N)C(=O)[C@H]1CC(=O)N(C2CCCCCC2)C1 102762954 QOFNGROXVCJZKE-WCQYABFASA-N 305.378 1.013 30 40 DDEB Cc1nn(Cc2nnc(-c3ccccc3)o2)c(=O)c(C#N)c1C 44871880 NGYAIZFZEGNVKU-UHFFFAOYSA-N 307.313 1.830 30 40 DDEB C#CCN(CC(=O)N[C@@H]1CCSC1=O)Cc1ccc(C)cc1 96477769 WRRIMUJDCZRKTD-OAHLLOKOSA-N 316.426 1.579 30 40 DDEB Cc1nn(Cc2nc(-c3ccsc3)no2)c(=O)c(C#N)c1C 8175832 DTOVZVCXQSJJHN-UHFFFAOYSA-N 313.342 1.892 30 40 DDEB C=CCNC(=O)NC(=O)Cn1cc(-c2ccccc2)sc1=O 71921892 CFGZIHHSAOOZGS-UHFFFAOYSA-N 317.370 1.589 30 40 DDEB CCc1nnc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)s1 409412675 WTYLXPCBRRHCEP-UHFFFAOYSA-N 317.374 1.389 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O 252515489 KKMRIGFACIQRHE-OUCADQQQSA-N 311.334 1.409 30 40 DDEB C#CCOc1ccc(N(C)C(=O)[C@@H]2CN(CC)CCO2)cc1 73476977 TYCNWSUXVGLRCH-INIZCTEOSA-N 302.374 1.382 30 40 DDEB CCOC(=O)c1c(B2OC(C)(C)C(C)(C)O2)c(CC)nn1C 1565504922 MTYNFCTWBMQDIQ-UHFFFAOYSA-N 308.187 1.458 30 40 DDEB CC(=O)/C(=N\O)Sc1nnc2c3ccccc3n(C)c2n1 101553144 JQAGPTPHYAOUTK-SFQUDFHCSA-N 301.331 1.985 30 40 DDEB NC(=O)N1CCC[C@@H](C(=O)OCCC#Cc2ccccc2)C1 78948720 AETRYYGUHUMXHH-OAHLLOKOSA-N 300.358 1.762 30 40 DDEB Cc1cc(CN(C)C[C@@H](O)COc2ccc(C#N)cc2)no1 29727931 UEAHXKADXZJMIA-OAHLLOKOSA-N 301.346 1.726 30 40 DDEB CCOC(=O)/C=C/C(=O)O[C@H](C)C(=O)Nc1cccc(C#N)c1 6011565 ROEQJLUCCWWZNS-WSKFYRRCSA-N 316.313 1.548 30 40 DDEB C#CCN1CCC[C@@H]1COC(=O)CSC[C@@H]1CCCCO1 65523070 ZCOAHZNEZPALRC-CABCVRRESA-N 311.447 1.930 30 40 DDEB Cc1c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cnn1C 6921764 HBVDLNXJUGQEOO-CQSZACIVSA-N 312.377 1.978 30 40 DDEB CCNC(=S)N/N=C/c1ccc(OCC(=O)OCC)cc1 409370992 BUTYQRBQYNKXSJ-CXUHLZMHSA-N 309.391 1.446 30 40 DDEB Cc1nnc(N2CCN(c3ccc(C#N)cn3)CC2)c(C#N)c1C 71821681 UYADVKKMWUKQIC-UHFFFAOYSA-N 319.372 1.558 30 40 DDEB O=C1CCCC2=C1[C@H](c1ccccc1C(=O)O)n1ncnc1N2 18195757 JSRNTGHTCYWBTH-AWEZNQCLSA-N 310.313 1.998 30 40 DDEB CS[C@H]1C(C(=O)c2ccncc2)=C(CC(=O)O)C(=O)N1C 62716238 TWFIYSAVARHWDP-AWEZNQCLSA-N 306.343 1.197 30 40 DDEB C=CCN1CC2(CCN(C(=O)c3ccccn3)CC2)OCC1=O 96062148 REXWCQKKINJTHT-UHFFFAOYSA-N 315.373 1.101 30 40 DDEB N#Cc1ccc(C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)cc1 49170808 WLMVFVVXEYKNEE-INIZCTEOSA-N 311.385 1.937 30 40 DDEB Cn1cc(CN2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)cn1 1889078553 YHMNPWOSQKMPDR-HOTGVXAUSA-N 308.389 1.397 30 40 DDEB CSc1ncc(C#N)c(N2CC(Cn3ccnc3C)C2)n1 1889085902 LYJNYSMEYATWIE-UHFFFAOYSA-N 300.391 1.712 30 40 DDEB N#Cc1ccnc(N2C[C@H]3CN(c4ncccc4C#N)C[C@@H]3C2)n1 2086860226 DMHRBPHXAIJMQM-ZIAGYGMSSA-N 317.356 1.188 30 40 DDEB COC(=O)c1ccccc1NCC(=O)N[C@@](C)(C#N)C(C)C 40468845 HZDYCYKWCFKIAD-INIZCTEOSA-N 303.362 1.940 30 40 DDEB NC(=O)c1cccc(CON=C2CCC3(CC2)OCCO3)c1 54232659 AKXZWQXBINCQEF-UHFFFAOYSA-N 304.346 1.975 30 40 DDEB N#CCN(CC#N)S(=O)(=O)c1ccc(Br)cc1 29870 FOIXDSMQOXIHQQ-UHFFFAOYSA-N 314.164 1.487 30 40 DDEB O=C(Oc1ccccc1)ON1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O 102925505 MAOVAVRJJKWHAF-KKOKHZNYSA-N 301.254 1.055 30 40 DDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 100848396 OTFWKPXMHCCKRR-WLLWQZAASA-N 310.400 1.308 30 40 DDEB N#Cc1ccc(CN2CCN(C(=O)NCc3cc[nH]n3)CC2)cc1 48332211 STXAXSRNEROMCY-UHFFFAOYSA-N 324.388 1.309 30 40 DDEB N#Cc1cccc(NC(=O)N[C@H](CO)Cc2ccc(O)cc2)c1 95408299 IMVXXAKJPMMVSZ-HNNXBMFYSA-N 311.341 1.989 30 40 DDEB N#Cc1c(Cl)cccc1OC[C@@H](O)Cn1cc([N+](=O)[O-])cn1 95439119 ISICDNFVTVDURQ-JTQLQIEISA-N 322.708 1.756 30 40 DDEB C=CCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 14229027 ZASPMZRJTMABCB-UHFFFAOYSA-N 302.783 1.506 30 40 DDEB Cc1nc(CN2CCN(c3ncc(C#N)cc3Cl)CC2)n[nH]1 95985540 ZGOUXTLOMPNRKL-UHFFFAOYSA-N 317.784 1.355 30 40 DDEB CC[C@H](C)n1ncc2c(/C(O)=N/S(C)(=O)=O)cc(C)nc21 71892367 HUXXSQNITREYED-VIFPVBQESA-N 310.379 1.975 30 40 DDEB CCc1c(C)sc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1C#N 68677782 IDUSXRPKQPRADC-SECBINFHSA-N 312.416 1.864 30 40 DDEB CCN(CC)[C@@H](C/N=C(/N)N1CCOCC1)c1ccsc1 97001271 TUACJLAPJLTVMU-AWEZNQCLSA-N 310.467 1.778 30 40 DDEB CCOC(=O)c1csc([C@H](C#N)C(=O)NCc2ccco2)n1 89984918 PYCMJPSRVQIMKZ-SNVBAGLBSA-N 319.342 1.836 30 40 DDEB Cc1ccc(C#N)cc1NCC(=O)NC(=O)NCc1ccco1 96452848 UCKFYEWSECYKEI-UHFFFAOYSA-N 312.329 1.898 30 40 DDEB CC(C)N(CC(=O)NC(=O)NC1CC1)c1cccc(C#N)c1 58214479 RINWKFCTPNKTDW-UHFFFAOYSA-N 300.362 1.761 30 40 DDEB CN(C)c1ccc(/C=N/NS(=O)(=O)c2ccc(N)cc2)cc1 1768737 BBUGGGJQFCNGAA-GZTJUZNOSA-N 318.402 1.647 30 40 DDEB CC(C)[C@H](Cn1ccnn1)NS(=O)(=O)c1ccccc1C#N 575616193 KCABQXYDMSJSIS-ZDUSSCGKSA-N 319.390 1.153 30 40 DDEB Cc1ccc(OCC(=O)NCC#N)c(-n2nc3ccccc3n2)c1 96191770 NMAZPJYXYDXUPB-UHFFFAOYSA-N 321.340 1.748 30 40 DDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(C)cc1 8300599 CXNPYQREGSQZAJ-HRCADAONSA-N 318.442 1.617 30 40 DDEB biogenic,in-vitro CN1CCN(C)[C@@H](CNc2ccc(Br)cc2C#N)C1 108389871 UQPFRMKOJVIRCK-ZDUSSCGKSA-N 323.238 1.978 30 40 DDEB C[C@@H]1[C@@H]2C[C@H]([C@H](S(=O)(=O)N3CCOCC3)/C2=N/O)C1(C)C 100314909 JTMDMGQYQGJKGV-KRIPSSDVSA-N 316.423 1.159 30 40 DDEB CCOC(=O)CN(CC(=O)NC1(C#N)CCCCC1)C1CC1 65493083 NQNCLLISAFZELX-UHFFFAOYSA-N 307.394 1.357 30 40 DDEB N#Cc1ccc(NC(=O)COCC(=O)N2CCCCCC2)cc1 4698714 WZKYXANQFSTKAB-UHFFFAOYSA-N 315.373 1.916 30 40 DDEB COC(=O)c1ccc(CN/C(N)=N/c2ccc(OC)nc2)cc1 69818736 ZDPCXKALLPLQDK-UHFFFAOYSA-N 314.345 1.613 30 40 DDEB CCCCCOC[C@H]1C[C@@H](C/C(C)=N/NC(N)=S)C(=O)O1 8830058 HVHCLEAMPDBTLN-DYBVGFEPSA-N 315.439 1.724 30 40 DDEB Cc1ccn(CC(=O)N(C)C2(C#N)CCCCC2)c(=O)c1C#N 97377544 GRKAOKYKZMYEQQ-UHFFFAOYSA-N 312.373 1.713 30 40 DDEB O=C(NCC#CCN1CCOCC1)NCc1ccc(Cl)cc1 75164913 IKXVUBDVFJUNRL-UHFFFAOYSA-N 321.808 1.475 30 40 DDEB COC(=O)C1CCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2)CC1 44192946 QTNYCROJBAIXMO-LBPRGKRZSA-N 316.357 1.737 30 40 DDEB COc1ncc(CS(=O)(=O)Cc2cccc(C#N)c2)c(C)n1 542092497 MZPINYPHIORVJH-UHFFFAOYSA-N 317.370 1.780 30 40 DDEB C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)COc1ccc(CC#N)cc1 53310693 LKGBBBWJVIIARI-OCCSQVGLSA-N 315.373 1.244 30 40 DDEB Fc1ccc(/C=N/Nc2cc(N3CCOCC3)ncn2)cc1 5003218 AIYOGAHHKKTAAV-VXLYETTFSA-N 301.325 1.898 30 40 DDEB C=CCNC(=O)NC(=O)CN(C)CCCOc1ccc(F)cc1 32913839 BFCGWNBFKDROHI-UHFFFAOYSA-N 323.368 1.538 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N[C@H](C)[C@H](C)n1cccn1 106790183 MLEGWSFLHKYARA-ORIJERBGSA-N 305.426 1.865 30 40 DDEB N#Cc1c(NC(=O)CCN2CCC(O)CC2)sc2c1CCC2 28896469 LHAVSWTXNOTFQO-UHFFFAOYSA-N 319.430 1.894 30 40 DDEB Cc1nc(SCC(=O)N2CCOCC2)c(C#N)c(C)c1C 5172566 YCYIOJMCJFJDPD-UHFFFAOYSA-N 305.403 1.829 30 40 DDEB C#CCNC(=O)c1c(F)cccc1I 96471586 NJKLKAXBPVMKSR-UHFFFAOYSA-N 303.074 1.793 30 40 DDEB N#CCOc1ccc(CNC(=O)COCC(F)(F)F)cc1 67927647 IVNYXMUQHWJWOB-UHFFFAOYSA-N 302.252 1.784 30 40 DDEB CC(=O)N1CCc2ccccc2[C@H]1CC(=O)/N=C1/NCCS1 67978879 KBNMHIGWMZYQIF-CQSZACIVSA-N 317.414 1.741 30 40 DDEB Cc1cnn([C@H](C)[C@@H](C)NCC(=O)N[C@@](C)(C#N)C2CC2)c1 71882179 VGWXKJNADDVJMI-IOASZLSFSA-N 303.410 1.539 30 40 DDEB CNC(=O)[C@H]1CN(C(=O)c2cccc(C#N)c2)c2ccccc2O1 7826408 NGNHVSTXUOFUHD-MRXNPFEDSA-N 321.336 1.712 30 40 DDEB CCOCCN1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 97144805 HVFOWLTUGFHWFQ-UHFFFAOYSA-N 304.350 1.625 30 40 DDEB C#CCN(Cc1ccc(C)cc1)C(=O)CN1CCCOC1=O 84587111 DUAGSZCUWXBMPN-UHFFFAOYSA-N 300.358 1.799 30 40 DDEB COC(=O)[C@H]1CN(Cc2ccccc2C(C)(C)C#N)CCO1 89620886 PCJQNHWBBWHFDL-OAHLLOKOSA-N 302.374 1.862 30 40 DDEB CN1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)[C@@H](c3ccco3)[C@@H]2C1 4457794 RRRBINKRENZWKZ-BXUZGUMPSA-N 324.340 1.196 30 40 DDEB N#Cc1cccc(CN2CC(Oc3ccnc(C(N)=O)c3)C2)c1 1889119592 SKQLJTIONJORQM-UHFFFAOYSA-N 308.341 1.315 30 40 DDEB N#Cc1ccnc(N2C[C@@H]3CN(c4ncccc4F)C[C@@H]3C2)n1 2086860242 HLYANKZSKZDUCN-TXEJJXNPSA-N 310.336 1.455 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3cccc(Cl)c3)[C@]12C#N 103010442 VOUJMRQCSXITDO-UBHSHLNASA-N 316.748 1.775 30 40 DDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1 8254592 ZUDTVTLBLZCKNV-QILLFSRXSA-N 311.429 1.826 30 40 DDEB biogenic,in-vitro CCOC(=O)[C@H]1CCCN(CC(=O)Nc2sccc2C#N)C1 3420765 FWDOKFSSHFMHEN-LBPRGKRZSA-N 321.402 1.833 30 40 DDEB Cn1cccc1/C=C/C(=O)OCC(=O)NC1(C#N)CCCC1 6605721 WTWDNGZSVJQPPE-VOTSOKGWSA-N 301.346 1.534 30 40 DDEB Cc1csc([C@H](C#N)C(=O)CCn2cc([N+](=O)[O-])cn2)n1 76020408 KFVKRLZJZRYADR-SNVBAGLBSA-N 305.319 1.823 30 40 DDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccco2)[C@@H]1SC 62716312 OXMNKSQQANGKEH-AWEZNQCLSA-N 309.343 1.785 30 40 DDEB C#CCCN1CCN(C(=O)c2cn(-c3ccc(C)cc3)nn2)CC1 79292931 QQTBJXCQDUFOCD-UHFFFAOYSA-N 323.400 1.357 30 40 DDEB C=CCN1CCOC[C@]2(C1)CN(Cc1cccnc1)CCO2 96049798 IHQLDOFPXVVKHF-KRWDZBQOSA-N 303.406 1.171 30 40 DDEB C=CCN1CCOC[C@@]2(C1)CN(Cc1nccs1)CCO2 96049787 USBLKMMTNCJXID-OAHLLOKOSA-N 309.435 1.232 30 40 DDEB C=CCN1CCC2(CCN(C(=O)c3ccnnc3)CC2)C1=O 96157791 PRSKQFAYCJTZPU-UHFFFAOYSA-N 300.362 1.117 30 40 DDEB O=C1C(c2ccccc2)=C(O)[C@](O)(C(=O)c2ccccc2)[C@@H]1O 1549184261 NUYFXLHCULYYAG-QZTJIDSGSA-N 310.305 1.513 30 40 DDEB COc1cc(/C=C/C(C)=N/NC(N)=S)cc(OC)c1OC 5552641 YTTUUDPDUGHROI-CBYOJRPNSA-N 309.391 1.935 30 40 DDEB N#Cc1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CCCC2 59927 CCEDSHVTONJDRU-UHFFFAOYSA-N 317.370 1.586 30 40 DDEB Cc1cnc(C(=O)N2CCC[C@@H](Oc3cc(C#N)ccn3)C2)cn1 575606429 OSERZDQPCSAAPL-CQSZACIVSA-N 323.356 1.735 30 40 DDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 17124511 ULMQEVRUPNQZKA-ZDUSSCGKSA-N 320.301 1.526 30 40 DDEB Cn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccncc1 160006 FYMGFSYQURDTFJ-UHFFFAOYSA-N 310.346 1.272 30 40 DDEB C/N=C(/N)SCC(=O)N1c2ccccc2NC(=O)C[C@H]1C 29497506 OAZHHSFUNUWVEX-SECBINFHSA-N 306.391 1.428 30 40 DDEB CC[C@@H](NC[C@H](O)Cn1cc(/C=N/O)c2ccccc21)C(=O)O 28295731 ATQJFHMIOYUAQT-YIDPBXLOSA-N 319.361 1.263 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)Nc1cc(C)nn1C 12979220 WIWAJPXTHZVGSH-UHFFFAOYSA-N 300.318 1.626 30 40 DDEB CCC[C@@H](C#N)NC(=O)c1nc(S(C)(=O)=O)n2ccccc12 65576626 PJGJCFYSVVJXHY-JTQLQIEISA-N 320.374 1.160 30 40 DDEB N#CCN(CC#N)C(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1 4599937 BWPZHZQQHWKHLU-UHFFFAOYSA-N 323.652 1.646 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(c2ccccn2)CC1 7016468 PVCZWEBRUAONFO-QGZVFWFLSA-N 315.421 1.258 30 40 DDEB C#CCNC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1 71798683 AZCVMNNBVQZZPP-UHFFFAOYSA-N 318.352 1.754 30 40 DDEB CC(C)C[C@H](C#N)NC(=O)CCS(=O)(=O)C1CCCC1 69627962 UBULJJPMGXJQJC-GFCCVEGCSA-N 300.424 1.788 30 40 DDEB Cc1cc(CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)no1 9051597 BSYDIFWXAMFGTJ-MRXNPFEDSA-N 310.313 1.822 30 40 DDEB N#Cc1ccc(N2C[C@]3(CCN(c4cnccn4)C3)CC2=O)cc1 96238822 AZDGTITVROVYRD-GOSISDBHSA-N 319.368 1.982 30 40 DDEB C=CCN1CCN(C(=O)c2cnc(C)cn2)Cc2cccnc21 96100589 LSRGLTZCNQTLQP-UHFFFAOYSA-N 309.373 1.828 30 40 DDEB N#Cc1ccc(CNC(=O)c2ccc3c(c2)OCC(=O)N3)cc1 44908907 PNEIYYYIILWNJA-UHFFFAOYSA-N 307.309 1.819 30 40 DDEB N#Cc1ccc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)cc1 1888856681 XEQMINISYOPLPK-OAHLLOKOSA-N 317.414 1.339 30 40 DDEB N#Cc1nc2c(N)nc(SCC(=O)c3ccccc3)nc2[nH]1 1237420 JCQBZMJKTRPACH-UHFFFAOYSA-N 310.342 1.782 30 40 DDEB Cc1cc(N2C[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)ncn1 585611543 QVFPMTINXZXUBS-HUUCEWRRSA-N 306.373 1.624 30 40 DDEB COc1ccc(CNC(=O)C(=O)Nc2ccccc2C#N)cc1 4583630 VYVYSCUIZOFFLZ-UHFFFAOYSA-N 309.325 1.822 30 40 DDEB C[C@]1(c2ccco2)NC(=O)N(NC(=O)c2cccc(C#N)c2)C1=O 21552950 PJTFUXDGABOTFB-MRXNPFEDSA-N 324.296 1.263 30 40 DDEB C[C@H](NC(=O)CN1C(=O)CS/C1=C\C(=O)C(C)(C)C)C1CC1 46486141 NBGXLVBGPOPCJZ-VNCYPQDWSA-N 324.446 1.933 30 40 DDEB Cn1cc([C@@H]2CN(c3ccc([N+](=O)[O-])c(C#N)c3)CCO2)cn1 97379161 QNIBHDKHEJISSC-HNNXBMFYSA-N 313.317 1.778 30 40 DDEB C=C(C)Cn1c(=O)n(C)c(=O)c2c(C)c(C(=O)OCC)sc21 6759226 KGDTUVGZUNLIQD-UHFFFAOYSA-N 322.386 1.823 30 40 DDEB C=CCNC(=O)[C@@H](C)N1CCC(NC(=O)CC2CCCC2)CC1 66877601 JAYNQJVVKPWHAJ-CQSZACIVSA-N 321.465 1.838 30 40 DDEB CCc1nn(Cc2occc2C(=O)OC)c(=O)c(C#N)c1CC 71893994 WXJGBVJPOSSJMX-UHFFFAOYSA-N 315.329 1.668 30 40 DDEB Cc1noc(COC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)n1 25448283 JKFSPQVIBGYSAX-UHFFFAOYSA-N 316.317 1.231 30 40 DDEB CCc1nnc2n1CCN(CC(=O)Nc1sccc1C#N)C2 69516487 LONOGTURORMXTN-UHFFFAOYSA-N 316.390 1.228 30 40 DDEB COC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc2c(c1)OCO2 218129854 ZAAOVXCKPQAKPW-IHRRRGAJSA-N 309.343 1.082 30 40 DDEB Cn1c(C(F)(F)F)nc2cc(/C(O)=N/S(C)(=O)=O)ccc21 76758468 GZLVBUDXOBQZGE-UHFFFAOYSA-N 321.280 1.856 30 40 DDEB C#CCOC(=O)CNS(=O)(=O)Oc1c(C)cc(C)cc1C 5534720 BIGOSIKESKKJMM-UHFFFAOYSA-N 311.359 1.001 30 40 DDEB Cc1nc(C)c(F)c(N2CCN(c3nccc(C#N)n3)CC2)n1 1888856701 BQNYWELVRSACLQ-UHFFFAOYSA-N 313.340 1.221 30 40 DDEB N#Cc1nccnc1N1CC(Cn2cc(Br)cn2)C1 1889085069 GNXYOSQNMQYPGE-UHFFFAOYSA-N 319.166 1.444 30 40 DDEB N#C[C@H]1CN(C(=O)c2ccsn2)CCN1Cc1ccccc1 295112201 LFDCNOLTEUYVNU-AWEZNQCLSA-N 312.398 1.993 30 40 DDEB CCOC(=O)/C(=C/c1c(O)c2cccnc2[nH]c1=O)C(C)=O 6024485 HLKQUZFIQYSUJF-JXMROGBWSA-N 302.286 1.164 30 40 DDEB N#Cc1c(F)cccc1N1CCN(C(=O)c2cnccn2)CC1 31403034 RHYIIZHLRNJHDI-UHFFFAOYSA-N 311.320 1.450 30 40 DDEB CN(CCC#N)C(=O)Cn1cnc2ccc(Cl)cc2c1=O 23105645 DWHDBWVNPPEWBC-UHFFFAOYSA-N 304.737 1.422 30 40 DDEB COC1=CC(=NS(=O)(=O)c2ccc(C)cc2)C=C(OC)C1=O 441212 WXVZZXWTLJZRIT-UHFFFAOYSA-N 321.354 1.768 30 40 DDEB CS[C@@H](C)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 42829435 XBVSRXPEXCQGCX-ZDUSSCGKSA-N 303.431 1.954 30 40 DDEB O=C1C=CC(=NOC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C=C1 3124849 MJDSPLCAMXTXSV-UHFFFAOYSA-N 317.213 1.711 30 40 DDEB N#Cc1ccc(OC[C@@H](O)CSc2cccc[n+]2[O-])cc1 58378150 SIXGIVLTZDUSKC-CYBMUJFWSA-N 302.355 1.724 30 40 DDEB N#Cc1ccc(OCCN2C(=O)N[C@]3(CCSC3)C2=O)cc1 3428936 ZZDBJWXUIXOURS-HNNXBMFYSA-N 317.370 1.365 30 40 DDEB COC(=O)c1sccc1S(=O)(=O)/N=C(\O)[C@@H](C)OC 49135135 LHSHQMIRRCUNBV-ZCFIWIBFSA-N 307.349 1.215 30 40 DDEB N#C[C@@H]1COCCN1S(=O)(=O)c1ccc2ccccc2c1 96428491 IYFCNZGIJICZDB-CQSZACIVSA-N 302.355 1.753 30 40 DDEB C[C@]1(c2ccc(OC(F)(F)F)cc2)NC(=O)N(CC#N)C1=O 71186295 HJJJKJCAMISHAT-GFCCVEGCSA-N 313.235 1.876 30 40 DDEB Cc1ccccc1Cc1noc(Cn2cnc(C#N)c2C#N)n1 97146205 AEKAJUKYJBAYKK-UHFFFAOYSA-N 304.313 1.957 30 40 DDEB CCOc1ncccc1CN/C(=N/C)NCC(=O)NC(C)(C)C 95959892 RRSQVOOCKNHLML-UHFFFAOYSA-N 321.425 1.060 30 40 DDEB Cc1cccc2c(N(C)CCNS(C)(=O)=O)c(C#N)cnc12 78259286 FNYUCTFCGWVHMO-UHFFFAOYSA-N 318.402 1.400 30 40 DDEB Cc1ccc(S(=O)(=O)/N=C(\O)NCCc2cnc[nH]2)cc1 5929545 FQSKBIRASYBLEL-UHFFFAOYSA-N 308.363 1.153 30 40 DDEB N#C[C@H](C(=O)Nc1ccccn1)C(=O)c1ccc2c(c1)OCO2 103717604 YCEUDINYYHLOBF-NSHDSACASA-N 309.281 1.771 30 40 DDEB COc1ccc(C2(CN/C(N)=N/C3CC3)CCOCC2)cc1 58245839 PRJIIWNLFQBZJU-UHFFFAOYSA-N 303.406 1.810 30 40 DDEB Cc1ccc(CN(CCC(=O)N(CC#N)CC#N)C2CC2)o1 58342372 GXHZAHORHXTHTA-UHFFFAOYSA-N 300.362 1.818 30 40 DDEB N#Cc1cccnc1NC[C@H](O)CN1CCc2ccccc2C1 46479058 IIKCJCDIIMLONM-KRWDZBQOSA-N 308.385 1.784 30 40 DDEB O=[N+]([O-])c1cccc(/C=N/NC(=S)NC[C@H]2CCCO2)c1 6225119 XZUHLSCUYHHBFN-AZZDOICSSA-N 308.363 1.572 30 40 DDEB C#CCN1CCN(C(=O)[C@H](C)CC(=O)c2cccc(F)c2)CC1 96426506 OBQFYTRJDBYDEM-CQSZACIVSA-N 316.376 1.812 30 40 DDEB N#CC1(NC(=O)CN2CCc3cncnc3C2)CCCCCC1 69493539 XNPIKELJVHFUCG-UHFFFAOYSA-N 313.405 1.567 30 40 DDEB Cc1nc([C@H]2CN(CC#Cc3ccc(F)cc3)CCO2)no1 95972345 DQPDJAKHWVIMQC-OAHLLOKOSA-N 301.321 1.942 30 40 DDEB C=CCNC(=O)CN1CCN(c2ncnc3sccc23)CC1 89893983 WALUSMKPICBVDZ-UHFFFAOYSA-N 317.418 1.116 30 40 DDEB Cc1nnc2ccc(N3CCN(c4ccc(C#N)nc4)CC3)nn12 267440327 YONYZDPQCWUOPY-UHFFFAOYSA-N 320.360 1.026 30 40 DDEB COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1 1776009266 ZBKINFWIPJBJFM-UHFFFAOYSA-N 322.368 1.811 30 40 DDEB CC(=O)O/N=C(/C)C[C@]1(OC(C)=O)C(=O)N(C)c2ccccc21 341007 OMJJUQQEXFGERZ-FNTDYBJHSA-N 318.329 1.751 30 40 DDEB CN1Cc2nccn2C[C@]12CCN(C(=O)C1(C#N)CCCC1)C2 2055772990 GZOJQXXXDZUWQJ-KRWDZBQOSA-N 313.405 1.384 30 40 DDEB CC(C)CCNC(=O)c1cccc(S(=O)(=O)NCCC#N)c1 12789650 TZSPKVYITVHOHD-UHFFFAOYSA-N 323.418 1.654 30 40 DDEB CN1CCN(/C=N/c2c(C#N)cnn2Cc2ccccc2)CC1 4310260 HVYCYQYGTWVDRW-XMHGGMMESA-N 308.389 1.710 30 40 DDEB N#CC1(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CCC1 65586823 SXCZDQIBTZYDGN-UHFFFAOYSA-N 314.313 1.859 30 40 DDEB COc1nc(C)ccc1CNC(=O)C(=O)Nc1ccc(C#N)cc1 66221587 BTJAFVYXWNXCFB-UHFFFAOYSA-N 324.340 1.525 30 40 DDEB CCOC(=O)C1=C(COc2ccccc2C#N)NC(=O)N[C@@H]1C 4959163 XXQUJAZEIRTOAZ-SNVBAGLBSA-N 315.329 1.456 30 40 DDEB Cc1nn(CC(=O)N2CCCc3ccccc32)c(=O)c(C#N)c1C 7441483 AHLHQWQJZJDRIV-UHFFFAOYSA-N 322.368 1.711 30 40 DDEB C[C@H]1CCC[C@]1(C#N)NC(=O)CNC(=O)c1cc(F)cc(F)c1 97095733 AGGSMCXMDHKOQW-MGPLVRAMSA-N 321.327 1.893 30 40 DDEB CC(C)(C)OC(=O)N1CCC[C@@H](CCOS(C)(=O)=O)C1 95085221 MJYUVRHPGHPPSV-NSHDSACASA-N 307.412 2.000 30 40 DDEB C=CCn1nnnc1SCc1nc2ccccc2c(=O)n1C 52896037 PMIHUFYEZLQWIP-UHFFFAOYSA-N 314.374 1.398 30 40 DDEB CCOC(=O)/C(C#N)=N/Nc1cc2c(cc1[N+](=O)[O-])OCCO2 5445357 DJCILPVBJGYEGA-CXUHLZMHSA-N 320.261 1.221 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)CN(C)C(C)C)CC[C@@H]2C1 1565547804 XRNVHDCPHOXQQJ-HZPDHXFCSA-N 309.454 1.062 30 40 DDEB C=CCn1c(SCC(N)=O)nc2c([nH]c3ccccc32)c1=O 5106751 UQDUBQWLKHTHPA-UHFFFAOYSA-N 314.370 1.641 30 40 DDEB N#Cc1nccnc1N1CCC(Oc2ccn3nccc3n2)CC1 2298214478 YEWRMQMFHKCRKV-UHFFFAOYSA-N 321.344 1.439 30 40 DDEB CC1(C)OC(=O)C([C@H](c2ccco2)[C@H](C#N)C(N)=O)=C(O)O1 53534 UEOVPWFVXBIOMM-CBAPKCEASA-N 306.274 1.067 30 40 DDEB N#CC1(NC(=O)CN2CCC[C@H]2C(=O)NC2CC2)CCCCC1 32809735 LBGHQMSNSRQPRS-AWEZNQCLSA-N 318.421 1.072 30 40 DDEB O=C(O)C[C@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O 487833 VGPPESKSRIAVNG-QMMMGPOBSA-N 323.688 1.034 30 40 DDEB biogenic COC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1cn(C)c2ccccc12 103503031 WFQQQCIPDIXSTH-YPMHNXCESA-N 313.357 1.652 30 40 DDEB COc1ccc(CCn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1 42156904 BGILOEQQEUXKDS-UHFFFAOYSA-N 311.341 1.468 30 40 DDEB N#Cc1cccnc1N1CCC(C(=O)Nc2nncs2)CC1 44976969 OYJCNQRHFVEYMV-UHFFFAOYSA-N 314.374 1.660 30 40 DDEB CCOC(=O)[C@H](C)CNS(=O)(=O)CC1(C#N)CCCC1 95467507 IFRXVOXOGJFAGP-LLVKDONJSA-N 302.396 1.189 30 40 DDEB C#Cc1cccc(N(C)S(=O)(=O)N2CCOC(C)(C)C2)c1 95990423 GLLQPDVQGMAPDL-UHFFFAOYSA-N 308.403 1.460 30 40 DDEB C[C@H]([C@@H]1Cc2ccccc2O1)N(C)S(=O)(=O)CC1(C#N)CC1 97144678 AXKKGQSXXKHUMW-DOMZBBRYSA-N 320.414 1.944 30 40 DDEB Cc1ccc(Cl)c(S(=O)(=O)N(C)[C@]2(C#N)CCOC2)c1 95945675 UFRGPCZCRHUAON-ZDUSSCGKSA-N 314.794 1.952 30 40 DDEB N#CCn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21 409382883 XAJPIUWVWDOYMU-UHFFFAOYSA-N 310.338 1.079 30 40 DDEB C#CCOC[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 49031639 QSPXHXDHSPJRAG-ZDUSSCGKSA-N 301.342 1.917 30 40 DDEB C#CCCCCNC(=O)[C@H]1CC=CC[C@H]1C(=O)N1CCOCC1 190095452 YISVPXYEJLKAFU-JKSUJKDBSA-N 318.417 1.347 30 40 DDEB CC(C)(C)C(=O)c1c(C#N)c(N)nc(N2CCOCC2)c1C#N 66089402 YRGFFHOHZCBUSG-UHFFFAOYSA-N 313.361 1.473 30 40 DDEB CCN(CC)S(=O)(=O)c1ccc([C@H](C#N)C(=O)C(C)C)nc1 69696484 BWBDHJYKXUIRBO-ZDUSSCGKSA-N 323.418 1.944 30 40 DDEB CCc1c(C)ncnc1N1CCN(c2ccc(C#N)nc2)CC1 1776009846 UFVYFYKWIWXKEN-UHFFFAOYSA-N 308.389 1.941 30 40 DDEB Cn1cnnc1CN1CCC[C@H](COc2cc(C#N)ccn2)C1 1776001535 YSTAHNROASUKBY-AWEZNQCLSA-N 312.377 1.373 30 40 DDEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](C)[C@H]3CS(=O)(=O)[C@@H]32)cc1 5179807 RVHXYNICLHTVQW-SQNXGDPESA-N 316.400 1.132 30 40 DDEB CS(=O)(=O)OC[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1 2087110282 MCWPVBUCEFKCQR-LLVKDONJSA-N 301.339 1.150 30 40 DDEB COc1ccc(OC[C@@H]2Cc3c(nc(N)c(C#N)c3N)O2)cc1 20389838 CTVUCGXXXAMFPQ-NSHDSACASA-N 312.329 1.509 30 40 DDEB Cc1nn(C)c(C)c1/C=C/C(=O)[C@@H](C#N)C(=O)Nc1ccccn1 100871225 VALDTBDYGOXQQC-HSBSLETESA-N 323.356 1.793 30 40 DDEB Cn1ncc2c(=O)n(CCC(=O)Nc3cccc(C#N)c3)cnc21 11459804 QUZZXKRPYVDNCP-UHFFFAOYSA-N 322.328 1.030 30 40 DDEB Cc1cc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)c(C)s1 97162912 PCIQGWRBSWETQR-GFCCVEGCSA-N 300.405 1.668 30 40 DDEB Cc1nnc(NCc2ccc(S(C)(=O)=O)cc2)c(C#N)c1C 48331890 CSTGUMCYEPXNGF-UHFFFAOYSA-N 316.386 1.981 30 40 DDEB Cc1cc(N2CCO[C@H](C)C2)nc(N2CCO[C@@H](C)C2)c1C#N 96429107 RFBQSOAHCBWCNW-KGLIPLIRSA-N 316.405 1.712 30 40 DDEB COc1ccc([N+](=O)[O-])cc1/C=N\N1C(=O)CSC1=S 409326436 BTOQUNQOOIJCOC-XGICHPGQSA-N 311.344 1.798 30 40 DDEB CC/N=C(/NC[C@H]1CCC[C@@H]1O)N(C)CCC1CCOCC1 195546216 ASTQPXXXVKYQIC-CVEARBPZSA-N 311.470 1.861 30 40 DDEB CC(C)CNC(=O)N1CCC[C@@H](CC(=O)NC[C@@H](C)C#N)C1 96420808 ZYDMUBOMRSKMPV-KBPBESRZSA-N 308.426 1.730 30 40 DDEB Cc1cccc(N2CCN(CC(=O)N(C)C(C)(C)C#N)CC2)c1 29640192 BQLLGWZBNPXPCA-UHFFFAOYSA-N 314.433 1.878 30 40 DDEB Cc1c(CN2CCCCC2)c(O)n(C[C@H](C)O)c(=O)c1C#N 19681543 VYDOPBLEJFIMFI-NSHDSACASA-N 305.378 1.101 30 40 DDEB N#Cc1cccc(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1 6790252 IRFPJBPHYDTVKQ-UHFFFAOYSA-N 322.303 1.990 30 40 DDEB N#Cc1cnc(SCC(=O)Nc2ccc(F)cc2)nc1N 419948 PCHYSHRHKXALCM-UHFFFAOYSA-N 303.322 1.800 30 40 DDEB C[C@@H]1[C@]2(O)C[C@H](c3ccccc3)C(C#N)(C#N)[C@]1(C#N)C(=O)N2 101010810 CDQRUXMHJJPZRU-YCCRMZCTSA-N 306.325 1.172 30 40 DDEB CCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(C#N)cc3)nc21 3348878 XOPHYHALVUKARV-UHFFFAOYSA-N 309.329 1.752 30 40 DDEB Cc1cc(C)n2nc(C(=O)OCc3ccccc3C#N)nc2n1 3542230 PGLYRBUPBPZIOB-UHFFFAOYSA-N 307.313 1.970 30 40 DDEB CCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1 4184487 WVIICWILKCVGKW-OXFWXOROSA-N 321.358 1.482 30 40 DDEB N#Cc1c[nH]c(C(=O)N2CCN(CCOc3ccccc3)CC2)c1 96449480 CJHSDPKYFMMBHY-UHFFFAOYSA-N 324.384 1.723 30 40 DDEB C#CCNC(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccc(C(F)(F)F)cc1 70037551 CUABOJOZJGBPMV-JSGCOSHPSA-N 324.302 1.974 30 40 DDEB CC(C)CCN/C(N)=N/CCNC(=O)Cc1cccc(F)c1 72272551 GLCFZVGMDNBNBE-UHFFFAOYSA-N 308.401 1.435 30 40 DDEB Cc1n[nH]c([C@H]2CN(CCOc3cccc(C#N)c3)CCO2)n1 76048475 SDAKPXYKFVNPTL-OAHLLOKOSA-N 313.361 1.437 30 40 DDEB N#Cc1ccccc1OC[C@H](O)CN[C@@H]1CCc2n[nH]cc2C1 530231705 KXXJRMNASDEOGX-HUUCEWRRSA-N 312.373 1.168 30 40 DDEB COc1ccc(/C=N\Nc2cn[nH]c(=O)c2Cl)cc1OC 95663278 AFGYARYQKBZNCK-UUASQNMZSA-N 308.725 1.887 30 40 DDEB CN1CCO[C@@H](/C(O)=N/c2nc(Cc3ccc(F)cc3)n[nH]2)C1 96500641 UFKRURRSYOKHHQ-GFCCVEGCSA-N 319.340 1.453 30 40 DDEB CN1CCN(CC#N)C(=O)C12CCN(Cc1ccsc1)CC2 96050083 TUSPJSWLHIQHPG-UHFFFAOYSA-N 318.446 1.380 30 40 DDEB CCCn1nnnc1/N=C(\O)COc1ccc([N+](=O)[O-])cc1 569551 LHNMOMRVEMIHBG-UHFFFAOYSA-N 306.282 1.658 30 40 DDEB C/C=C\C(CC(O)(C(F)(F)F)C(F)(F)F)=N\NC(N)=S 17222919 OTWWVVZYHILMOL-BUKHXYDYSA-N 323.262 1.998 30 40 DDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)CC(=O)NC1CC1 40463332 YEXNYZSIYUHJAZ-NSHDSACASA-N 301.346 1.063 30 40 DDEB NC(=S)N/N=C/c1ccc(OC(=O)Cc2ccccc2)cn1 6574955 OHYGYWBRCVYTII-GIJQJNRQSA-N 314.370 1.397 30 40 DDEB CN1CCO[C@@H]2CN(c3ccc(Br)cc3C#N)C[C@H]21 108389907 QPLRTCQSJVMUPN-ZIAGYGMSSA-N 322.206 1.840 30 40 DDEB N#Cc1cccnc1NC[C@H]([C@@H]1CCOC1)N1CCOCC1 58229948 FBQCQUYGLJAEOL-HUUCEWRRSA-N 302.378 1.102 30 40 DDEB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C#N)cc2)C1 25896242 IHDLGYHXGLFXJN-LBPRGKRZSA-N 307.375 1.168 30 40 DDEB CS(=O)(=O)C[C@H](NC(=O)c1cc(C#N)c[nH]1)c1ccccc1 95431700 WBHAPFBOMMYLHF-AWEZNQCLSA-N 317.370 1.402 30 40 DDEB C=C(Br)CNC(=O)Cc1n[nH]c(=O)c2ccccc12 49297338 YCARESNRAMVVEJ-UHFFFAOYSA-N 322.162 1.490 30 40 DDEB Cn1cc(C#N)cc1C(=O)N[C@@H]1CCCN(c2ncccn2)C1 81030125 RKOQQWXCWQIEHF-CYBMUJFWSA-N 310.361 1.086 30 40 DDEB C[C@@H]1CN(C(=O)CNC(=O)c2ccc(C#N)cc2)CC(C)(C)O1 71185232 PSNVXAXIHPNMSE-GFCCVEGCSA-N 315.373 1.314 30 40 DDEB COC[C@@H](O)CN(C)Cc1ccc(C#N)cc1Br 97047140 ZKTQTNCXKCOZNK-LBPRGKRZSA-N 313.195 1.760 30 40 DDEB CS(=O)(=O)Cc1cccc(C/N=C(/N)NCC2CCC2)c1 72272542 UZVNEEOMXVTDKK-UHFFFAOYSA-N 309.435 1.436 30 40 DDEB Cc1c(CN[C@H]2CCN(C(=O)C3CC3)C[C@@H]2C)cc(C#N)n1C 76057876 QJAPLASJNZDTHI-SJCJKPOMSA-N 314.433 1.942 30 40 DDEB CCC1(CC)C(=O)NC(=O)N/C1=N\CCc1ccc(O)cc1 2292218 LQCYIDMRLLJZSQ-UHFFFAOYSA-N 303.362 1.979 30 40 DDEB biogenic N#Cc1nccnc1O[C@@H]1CCCN(C(=O)Cc2cccnc2)C1 225486289 ZGXQYWRFERWWDV-CQSZACIVSA-N 323.356 1.356 30 40 DDEB CC(C)n1nc(C/C(O)=N/c2ncn[nH]2)c2ccccc2c1=O 95473064 PTIBXOVXWPHIRP-UHFFFAOYSA-N 312.333 1.926 30 40 DDEB C=C(CS(=O)(=O)c1ccc(Br)cc1)C(=O)O 66087739 DAGCFBWBSSAWMO-UHFFFAOYSA-N 305.149 1.864 30 40 DDEB CC(=O)N1CCN(C(=O)CCNc2cccc(F)c2C#N)CC1 69738925 OMDGUWOQOLETII-UHFFFAOYSA-N 318.352 1.190 30 40 DDEB C=CCNC(=O)[C@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O 13715090 YEIRSCDQHSLQFH-ZDUSSCGKSA-N 314.382 1.673 30 40 DDEB N#Cc1ccsc1C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1 78788911 CSDZSMHMMYBFKM-QWHCGFSZSA-N 305.403 1.291 30 40 DDEB C=C1[C@@H](C(=O)NCc2ccco2)[C@@H]1C(=O)NCc1ccco1 1462506 LZVGUTPYIFFHQM-ZIAGYGMSSA-N 300.314 1.607 30 40 DDEB Cn1cc(C(=O)[C@@H](C#N)c2nnc(-c3ccccc3)n2C)cn1 58265795 VEDKUGKEJAZCDI-CYBMUJFWSA-N 306.329 1.706 30 40 DDEB N#Cc1cccc(CNC(=O)N2CCN(c3cnccn3)CC2)c1 44968968 RWFMDIPBMFPKBM-UHFFFAOYSA-N 322.372 1.380 30 40 DDEB N#Cc1ccnc(N2CCN(C[C@H](O)c3ccccc3)CC2)c1 29447394 TVBOVNAQCVCLNT-KRWDZBQOSA-N 308.385 1.809 30 40 DDEB N#Cc1cccc(CN2CCC(C(=O)N3CCOCC3)CC2)c1 16340150 ZZJDRMLTPNIVAL-UHFFFAOYSA-N 313.401 1.629 30 40 DDEB CCN(CC)S(=O)(=O)c1ccc([C@@H](C#N)C(=O)C(C)C)nc1 69696482 BWBDHJYKXUIRBO-CYBMUJFWSA-N 323.418 1.944 30 40 DDEB C[C@H]1OCC[C@@H]1C(=O)Nc1ccc(-n2cc(C#N)c(N)n2)cc1 95983302 TVYLYIFTSXUTHQ-YGRLFVJLSA-N 311.345 1.690 30 40 DDEB N#Cc1ccccc1N1CCCN(Cc2nnnn2C2CC2)CC1 95350327 DJZNHMQSHFUEJN-UHFFFAOYSA-N 323.404 1.592 30 40 DDEB O=C1CC(CC(=C2C(=O)CCCC2=O)N2CCCC2)CC(=O)N1 2100928 OYXXDYQALYTZDQ-UHFFFAOYSA-N 318.373 1.101 30 40 DDEB biogenic CC(C)c1nnc([C@@H]2COCCN2C(=O)c2cc(C#N)c[nH]2)o1 331583297 JXJNEYDSWXGDFH-LBPRGKRZSA-N 315.333 1.606 30 40 DDEB C[C@@H]1CN(C(=O)CN(C#N)c2ccc(F)c(C#N)c2)C[C@@H](C)O1 96436682 OLQWGKXZTOLGPZ-VXGBXAGGSA-N 316.336 1.621 30 40 DDEB CCn1cc(C#N)c(=O)n(Cc2ncc(-c3ccccc3)o2)c1=O 10852329 DFERWUQAQJWBBJ-UHFFFAOYSA-N 322.324 1.605 30 40 DDEB Cc1ccc(C#N)c(N2CCO[C@@H](C(=O)N3CCCC3)C2)n1 1889096194 CLJRYLXRICXTEK-CQSZACIVSA-N 300.362 1.089 30 40 DDEB CCCN(Cc1ccc(C#N)cc1)S(=O)(=O)c1cnn(C)c1 40539649 HVPBSKVJBORXRX-UHFFFAOYSA-N 318.402 1.893 30 40 DDEB Cc1ccc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)cn1 22474272 SCJGEIXYDBRQLA-BLLLJJGKSA-N 303.362 1.990 30 40 DDEB C[C@@H]1CN(C(=O)COC(=O)c2ccc(C#N)cc2)C[C@@H](C)O1 3261193 VURZKHUKAAYDHC-VXGBXAGGSA-N 302.330 1.351 30 40 DDEB C[C@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C(=O)N[C@@]1(N)[C@H]2C 101009460 OQDDBYZZDVFWSE-OCFKSDISSA-N 319.368 1.384 30 40 DDEB C[C@@H](C(=O)N(C)CCC#N)N1CCO[C@H](c2ccc(F)cc2)C1 44736565 HQJZEJAXMSLIHO-BBRMVZONSA-N 319.380 1.960 30 40 DDEB Cc1ccc(Cl)c(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c1 44893278 VLOVOPAVPTUKMI-UHFFFAOYSA-N 305.721 1.710 30 40 DDEB O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ccccc21 100573541 BDPKMKPXVKPVIV-UHFFFAOYSA-N 320.776 1.438 30 40 DDEB N#Cc1cnn2cc(CNC[C@H]3Cc4ccccc4O3)cnc12 65611423 NQEDOSRCGDLGGK-OAHLLOKOSA-N 305.341 1.694 30 40 DDEB COc1cc(OC)c2c(c1)C(=O)C1=C(CO[C@](C)(O)C1)C2=O 15273567 MQWLANHTCHDMAR-INIZCTEOSA-N 304.298 1.508 30 40 DDEB biogenic N#C[C@@H](NC(=O)[C@@H]1CCC(=O)N1)c1ccc(Cl)c(Cl)c1 68456909 JANQXPUKIZJTRA-WDEREUQCSA-N 312.156 1.953 30 40 DDEB Cc1cccc2c(=O)n(CC(=O)N(CCC#N)C(C)C)cnc12 69417091 AWQAZKPHAIFBIV-UHFFFAOYSA-N 312.373 1.856 30 40 DDEB Cn1ncnc1CN1CCC[C@H](COc2cc(C#N)ccn2)C1 1775996119 WGJBHKKMEQAFTG-AWEZNQCLSA-N 312.377 1.373 30 40 DDEB CCN1CCN(CCC(=O)N[C@H](C#N)C2CCCCC2)CC1 96451395 QJEDSRNDFVBQHK-MRXNPFEDSA-N 306.454 1.603 30 40 DDEB N#Cc1cc(NCC(=O)NCC(F)(F)F)ccc1[N+](=O)[O-] 97379569 GCXAAJCORLVRKI-UHFFFAOYSA-N 302.212 1.557 30 40 DDEB C=CCN(CCO)S(=O)(=O)c1ccc(C#N)cc1Cl 96500069 HOQSRNUSBWNHEC-UHFFFAOYSA-N 300.767 1.381 30 40 DDEB O=C1Oc2ccccc2C(=O)/C1=C\NCc1nnc2ccccn12 1547200810 IAHJZDVQJZGYMI-FMIVXFBMSA-N 320.308 1.505 30 40 DDEB N#CCCN(C(=O)CSc1n[nH]c(N)n1)c1ccccc1 6452767 XQFWFEAJLZJRSK-UHFFFAOYSA-N 302.363 1.426 30 40 DDEB C=CCC(C(=O)OC)(C(=O)OC)c1nccc(C)c1[N+](=O)[O-] 1857793462 PQOKRDSYIALWSZ-UHFFFAOYSA-N 308.290 1.458 30 40 DDEB CS(=O)(=O)C[C@@H](NC(=O)c1cc(C#N)c[nH]1)c1ccccc1 95431701 WBHAPFBOMMYLHF-CQSZACIVSA-N 317.370 1.402 30 40 DDEB CN(CC1(O)CCCC1)S(=O)(=O)Cc1cccc(C#N)c1 95448570 XTBCHLMTRYQVDA-UHFFFAOYSA-N 308.403 1.625 30 40 DDEB C=CCNC(=O)CNC(=O)Nc1ccccc1-n1nccc1C 96010805 CPWJIZZTTNAHNT-UHFFFAOYSA-N 313.361 1.604 30 40 DDEB Cn1cc([C@@H]2CCCN2CC(=O)NC2(C#N)CCCC2)cn1 71797323 CKNOHCFVKJHNEK-AWEZNQCLSA-N 301.394 1.510 30 40 DDEB N#Cc1cn(CC(=O)NC[C@H]2CCCO2)c2ccccc2c1=O 69568282 HDNNIJNHDAYSIT-CYBMUJFWSA-N 311.341 1.168 30 40 DDEB CCOC(=O)CCCN/C(=N\C1CC1)NCc1nc(C)cs1 72271949 WPIBAHUIRGACIQ-UHFFFAOYSA-N 324.450 1.992 30 40 DDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1cccc(Cl)c1 55220696 PISFUCYYRBHJCB-MRVWCRGKSA-N 314.732 1.529 30 40 DDEB CN(C)c1ncc(CN2CCC[C@@]3(CCCCO3)[C@H]2C#N)n1C 564878888 IPRNXIWKGUGCSD-WBVHZDCISA-N 317.437 1.913 30 40 DDEB N=C(NO)c1cccc(-c2nc3ccc(/C(N)=N/O)cc3[nH]2)c1 72284260 KXTHKUXQYDDRHI-UHFFFAOYSA-N 310.317 1.629 30 40 DDEB CC/N=C(/NCC)NC[C@@H](c1cccnc1)N1CCOCC1 195529786 BXIDEPZKPZTECA-HNNXBMFYSA-N 305.426 1.030 30 40 DDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccccn2)C1 225483542 JPBVEVLWDCQDGD-LBPRGKRZSA-N 309.329 1.427 30 40 DDEB CC(C)(C#N)C(=O)NCCNc1nccc(C(F)(F)F)n1 96414543 HNTZGQUQRQNPIM-UHFFFAOYSA-N 301.272 1.573 30 40 DDEB O=C(CCC(=O)ON1C(=O)CCC1=O)OCc1ccccc1 200426607 WURHDFRFHACNSQ-UHFFFAOYSA-N 305.286 1.117 30 40 DDEB COc1cc(C(=O)O)ccc1OCC(=O)NC1(C#N)CCCC1 13420101 IPWOYMXWIMJEPC-UHFFFAOYSA-N 318.329 1.725 30 40 DDEB O=C1N=C(O)/C(=N\Nc2ccc(C(=O)O)c(Cl)c2)C(=O)N1 38290750 WHHKFYIJCBGZPD-UHFFFAOYSA-N 310.653 1.012 30 40 DDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OC)c1 18097452 KGJAGDKTLRNIFP-AWEZNQCLSA-N 321.329 1.332 30 40 DDEB N#Cc1cccc(NC(=O)CO/N=C(\N)c2cccs2)c1 50512774 GJZMTDQXTSNGLD-UHFFFAOYSA-N 300.343 1.895 30 40 DDEB C#CCNC(=O)CNC(=O)Nc1cccc(OCCC(C)C)c1 51644210 KIDWJAKPFKVJSD-UHFFFAOYSA-N 317.389 1.982 30 40 DDEB CCCC(=O)N1CCC[C@@H](C(=O)[C@H](C#N)C(=O)NC(C)C)C1 102944143 KUZDEUBFBLPGSN-OLZOCXBDSA-N 307.394 1.259 30 40 DDEB N#Cc1ccccc1CN1CCN(C(=O)N2CCOCC2)CC1 22548293 WZWHRRXESBJKGS-UHFFFAOYSA-N 314.389 1.128 30 40 DDEB CN(C)C(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@H]12 108527034 RBUZDTZGEKTJKU-NUEKZKHPSA-N 317.364 1.375 30 40 DDEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C 101312125 RGVIGJYXPRYZRZ-QWBYSSASSA-N 324.427 1.616 30 40 DDEB CN1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101318880 ITCAHTZWZGJDRC-BYIBELNISA-N 310.400 1.027 30 40 DDEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(C)o2)cc1 2769993 SHCUWMVABZLOCA-OQLLNIDSSA-N 321.358 1.859 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCSCC1 49214388 XNOHAURHSIACHE-UHFFFAOYSA-N 306.435 1.922 30 40 DDEB C=CCNC(=O)COCC(=O)Nc1cccc(C(F)(F)F)c1 9355355 GPIBRYCAVGSDNH-UHFFFAOYSA-N 316.279 1.963 30 40 DDEB COc1cc(C#N)ccc1OCCO/N=C(/N)C(F)(F)F 89506628 YFPPWKSVCRFGOC-UHFFFAOYSA-N 303.240 1.797 30 40 DDEB CN(C)C(=O)CN/C(=N/C1CCCC1)N1CC[C@@H](C2CC2)C1 195563383 MRJJKAWTQSEGPF-CQSZACIVSA-N 306.454 1.695 30 40 DDEB CCOc1ccnc(N2CCCN(c3ncccc3C#N)CC2)n1 96480615 JMWMIIAEQXCJBG-UHFFFAOYSA-N 324.388 1.859 30 40 DDEB C=CCN/C(=N/C[C@H]1CCCO1)NCCNc1ccccn1 72743774 JRULZVODKBBXHC-CQSZACIVSA-N 303.410 1.394 30 40 DDEB Cc1cncnc1N1C[C@@H]2CN(c3cccnc3C#N)C[C@@H]2C1 1889089522 VOIRIFFCIFTRBJ-OKILXGFUSA-N 306.373 1.624 30 40 DDEB N#Cc1ccc(COC(=O)c2ccc(OCC(N)=O)cc2)cc1 7580782 XVDGILODCOVNPW-UHFFFAOYSA-N 310.309 1.779 30 40 DDEB C=CCNC(=O)CN1[C@H]2CC[C@H]1CC(O)(c1ccccn1)C2 100161916 DAVFPLODOBBWHW-KBPBESRZSA-N 301.390 1.198 30 40 DDEB C#CCN(C)CCOC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 65566002 KZLLYPIYXVKGGU-UHFFFAOYSA-N 320.301 1.088 30 40 DDEB Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(C(=O)O)cc1 4739588 CSNAUKRQNJOUPP-CAOOACKPSA-N 316.386 1.959 30 40 DDEB Cc1nn(CC(=O)c2ccc3c(c2)OCO3)c(=O)c(C#N)c1C 7384545 GYXIBUSQMKOTGS-UHFFFAOYSA-N 311.297 1.343 30 40 DDEB Cc1cnc(NC(=O)CSc2ncc(C#N)c(N)n2)s1 7462086 OEMHDCAMRBCWEF-UHFFFAOYSA-N 306.376 1.426 30 40 DDEB CN(C)CC1CCN(c2ncnc3c2cnn3CCC#N)CC1 97200141 IIHMURLCEOLGBJ-UHFFFAOYSA-N 313.409 1.518 30 40 DDEB C=CCOc1ccc(NC(=O)C(=O)NC[C@H]2CCCO2)cc1 408707445 BDLZCCAWIQRMMP-CQSZACIVSA-N 304.346 1.485 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(C#N)COC 218141949 CYLGQACPMKXGTR-KFWWJZLASA-N 323.370 1.472 30 40 DDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)C1(C#N)C#N 218140115 NREXYFRLCSMCEL-STQMWFEESA-N 304.327 1.349 30 40 DDEB COC(=O)C1=CN(c2ccc(Br)cc2)C(=O)C1=O 225741111 PWNVMULCWMFKIC-UHFFFAOYSA-N 310.103 1.422 30 40 DDEB C=C(Cl)CN1C(=O)c2cc(OC)cc(OC)c2S1(=O)=O 225447206 RTPHJQDWVUJZQI-UHFFFAOYSA-N 317.750 1.601 30 40 DDEB OC1=NCCC[C@@H]1N/C(O)=N/Cc1nccn1CC(F)(F)F 328870240 HVJBSHLCEKUWME-QMMMGPOBSA-N 319.287 1.568 30 40 DDEB CN(c1ncc(C#N)cc1Cl)C1CN(c2cnccn2)C1 1888856870 QXCVJHGNGNITDR-UHFFFAOYSA-N 300.753 1.722 30 40 DDEB CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N 12420991 RSZIZHMWLGBANL-UHFFFAOYSA-N 306.347 1.505 30 40 DDEB C[C@H](C(=O)NC1CC1)N1CCN(Cc2cccc(C#N)c2)CC1 24243337 RUQAYZJOJICHFE-CQSZACIVSA-N 312.417 1.343 30 40 DDEB O=S(=O)(N/N=C/c1cccc2c1OCCO2)c1ccccc1 54863283 MWVIRDHKJZVDCS-LFIBNONCSA-N 318.354 1.770 30 40 DDEB CC(=O)O[C@@H]1C[C@@]2(CO2)[C@@H]2C[C@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]12 103920251 GUPJMHQKUBEDJH-HRQUZARPSA-N 322.357 1.062 30 40 DDEB N#CCN(C(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C1CC1 48274844 WRPBSXJPPFIAHK-UHFFFAOYSA-N 315.417 1.834 30 40 DDEB CCCCC(=O)N(O)[C@H]1CC(=O)N(Cc2ccccc2)C1=O 3985306 FJJDIXCCRRHQNP-ZDUSSCGKSA-N 304.346 1.722 30 40 DDEB biogenic COC(=O)CNC(=O)c1occc1COc1cccc(C#N)c1 69485733 NESIUOUWRLXFMR-UHFFFAOYSA-N 314.297 1.633 30 40 DDEB C=CCN(Cc1cccs1)C(=O)CN1CCn2ccnc2C1 97201340 WRMPRPQQEYUNFD-UHFFFAOYSA-N 316.430 1.975 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N(C)CC1(O)CCCC1 95448575 QTHBAESMGJGIEQ-UHFFFAOYSA-N 308.403 1.792 30 40 DDEB N=C(N/N=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)N[N+](=O)[O-] 408717980 IPXAVACPNLSZJK-CHHVJCJISA-N 317.261 1.284 30 40 DDEB CN(C)[C@@H](C/N=C(/N)N1CCOCC1)c1c(F)cccc1F 225455557 PBWARZQPGYBIQQ-ZDUSSCGKSA-N 312.364 1.214 30 40 DDEB N#Cc1cn(CC(=O)NC[C@@H]2CCCO2)c2ccccc2c1=O 69568280 HDNNIJNHDAYSIT-ZDUSSCGKSA-N 311.341 1.168 30 40 DDEB C=CCNC(=O)CCCN(C)S(=O)(=O)c1cccs1 22242769 KWWSAVZSOSJBCR-UHFFFAOYSA-N 302.421 1.451 30 40 DDEB N#Cc1ccnc(N2CCC[C@@H](C(=O)N3CCSCC3)C2)n1 1888844550 GVXJGDHSBUJHNP-GFCCVEGCSA-N 317.418 1.140 30 40 DDEB C=CCO[C@@H]1C[C@H]2CN(C(=O)Cc3ccc(F)cn3)CCN2C1 1565546626 BCAKVCQIISPMLR-JKSUJKDBSA-N 319.380 1.251 30 40 DDEB CC(=O)c1cccc(O[C@H](C)C(=O)[C@@H](C#N)C(=O)NC(C)C)c1 103987382 SPLPLNJLUZVLGW-IUODEOHRSA-N 316.357 1.890 30 40 DDEB C#CCNC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 42687786 WDBCTIVJUDFMDB-SNVBAGLBSA-N 321.174 1.551 30 40 DDEB C/C(=N\Nc1ccc(S(C)(=O)=O)cc1)c1csc(N)n1 47437780 YHHPJANUUZBFAB-OVCLIPMQSA-N 310.404 1.965 30 40 DDEB Cc1cccc(-n2nnnc2SCC(=O)N(C)CCC#N)c1 2620457 YQCQXJODWCYZEO-UHFFFAOYSA-N 316.390 1.435 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)COc1cc(Cl)ccc1C(N)=O 58185735 URWAGIKIQJUPNO-HNNXBMFYSA-N 323.780 1.872 30 40 DDEB N#Cc1cnc(SCc2nc3ccsc3c(=O)[nH]2)nc1N 12534461 OPZQIZLSLMSAMR-UHFFFAOYSA-N 316.371 1.521 30 40 DDEB C#CCNC(=O)CNC(=O)c1ccc(Cl)cc1SCC 97378225 LOQZROJVNHKBQT-UHFFFAOYSA-N 310.806 1.931 30 40 DDEB C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc2ccccc2c1 408551327 HIIXSNHHXULXLI-GFCCVEGCSA-N 318.398 1.809 30 40 DDEB CC(=O)C1=C(C)N(N)C(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1 408732357 VBEHXSJJNDYTND-LBPRGKRZSA-N 306.347 1.563 30 40 DDEB CC(C)(C)S(=O)(=O)CCNC(=O)/C=C/c1cccc(C#N)c1 79051701 KMWFWETUAWUMMK-BQYQJAHWSA-N 320.414 1.901 30 40 DDEB CN([C@]1(C#N)CCOC1)S(=O)(=O)c1ccccc1Cl 97379496 REXFQSWYJWYKPQ-LBPRGKRZSA-N 300.767 1.643 30 40 DDEB CCCCCCC[C@@H]1OC(=O)CC[C@H](O)/C=C/[C@H](O)[C@H]1O 253389913 NGMQJZCKXKTQID-HRKRTCOASA-N 300.395 1.691 30 40 DDEB biogenic,in-vitro Cc1nc(N2CCC(c3nc(=O)[nH][nH]3)CC2)c(Cl)cc1C#N 292516920 GQTSYBMVORJKDA-UHFFFAOYSA-N 318.768 1.711 30 40 DDEB CCNC(=S)N/N=C/c1ccc(N2CCOCC2)c(C)c1 6418236 NQQHJHLZCFBGTN-GZTJUZNOSA-N 306.435 1.650 30 40 DDEB C=CCCn1ccn(-c2ccc3c(c2)OCCO3)c(=O)c1=O 2086945973 JOCNHRVCHIZKDW-UHFFFAOYSA-N 300.314 1.347 30 40 DDEB C#CCN(C(=O)c1sccc1CC)[C@@H]1CCS(=O)(=O)C1 78499371 YUGOWAYXPLKNIS-GFCCVEGCSA-N 311.428 1.573 30 40 DDEB CCCN(CC(=O)NCCC#N)C[C@H]1COc2ccccc2O1 26664801 HSIQGJKPGIVKSL-AWEZNQCLSA-N 317.389 1.568 30 40 DDEB C[C@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)/C=C/c1cccc(C#N)c1 104104453 IRNMSTYDFXLVSY-VFZNBBLXSA-N 318.398 1.605 30 40 DDEB CCCC(=O)OC1=C(O)C(=O)C(OC(=O)CCC)=C(O)C1=O 104064602 QVYGMRSQFYQLIU-UHFFFAOYSA-N 312.274 1.364 30 40 DDEB C=CCN(Cc1ccc(Cl)nc1)[C@H]1CCS(=O)(=O)C1 72629680 OUMAEDSVWRXMQR-LBPRGKRZSA-N 300.811 1.910 30 40 DDEB C/N=C(/NCC1(O)CCOCC1)N[C@@H]1CCc2ccccc2C1 95397518 WIGWLAHXRJPXSA-MRXNPFEDSA-N 317.433 1.250 30 40 DDEB COc1ccc(/C=N/Nc2cn[nH]c(=O)c2Cl)cc1OC 9329500 AFGYARYQKBZNCK-GIDUJCDVSA-N 308.725 1.887 30 40 DDEB N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1 19897417 NWPOVEYUWRUGSY-UHFFFAOYSA-N 311.345 1.015 30 40 DDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)CC2CCC2)CC1 91576015 VGLBZCIILOOCRA-INIZCTEOSA-N 306.454 1.411 30 40 DDEB C=CCN(CC=C)C(=O)CN1C(=O)NC2(CCSCC2)C1=O 69586058 ABVPEGFYHLYAJJ-UHFFFAOYSA-N 323.418 1.005 30 40 DDEB Cc1cccc(S(=O)(=O)NC[C@H](O)c2ccsc2)c1C#N 97114623 QBBVGYCTOOCEJH-ZDUSSCGKSA-N 322.411 1.940 30 40 DDEB C=CCN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 72577083 ZADLRXPXUOUERJ-UHFFFAOYSA-N 300.811 1.832 30 40 DDEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1ccncn1)C2 96039689 WSFWLJBRPDXTKX-DOTOQJQBSA-N 317.389 1.691 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCSCC1 75111030 WUQJFCPKQBVRDS-UHFFFAOYSA-N 319.430 1.762 30 40 DDEB N#Cc1ccc(N2C[C@H]3CCN(c4cccnc4C#N)[C@H]3C2)nc1 1889108881 HHCXOPMYIKGWAD-PBHICJAKSA-N 316.368 1.935 30 40 DDEB N#CC1(C(=O)N2CC[C@@]3(C[C@@H]3C(=O)NC3CCC3)C2)CCCC1 1565543463 LLKBDTSDZIKRAD-RDTXWAMCSA-N 315.417 1.978 30 40 DDEB N#CCN(CC#N)C(=O)CN1C(=O)CSc2ccccc21 58194323 FHTYNGNXPCJAGT-UHFFFAOYSA-N 300.343 1.001 30 40 DDEB C=CCN(CC=C)[C@@H](CNc1ccc2nnnn2n1)C(C)C 12760535 JTRCRNQTGYVJKP-ZDUSSCGKSA-N 301.398 1.630 30 40 DDEB Cc1cccc(N/C(N)=N/C[C@@H]2CN3CCCC[C@@H]3CO2)c1 90064943 WFDWGPBSHUBWIZ-HZPDHXFCSA-N 302.422 1.975 30 40 DDEB Cc1nn(Cc2nc3ccccc3[nH]c2=O)c(=O)c(C#N)c1C 97201418 BDNMWJZYCWCLBW-UHFFFAOYSA-N 307.313 1.017 30 40 DDEB COc1cccc(/C=C2\S/C(=N/C(C)=O)NC2=O)c1OC 18255060 ODCBKQRAIBILNJ-XFFZJAGNSA-N 306.343 1.810 30 40 DDEB N#Cc1cc(NCC(=O)NC(=O)NCc2ccco2)ccc1F 84432731 IEUSPPIZBCQMFZ-UHFFFAOYSA-N 316.292 1.728 30 40 DDEB COC[C@@H](Cn1cncn1)OC(=O)c1cccc(CC#N)c1 89409777 OQJQNJHUKHJACG-CQSZACIVSA-N 300.318 1.216 30 40 DDEB COc1ccc(C/N=C(\N)Nc2ncccc2[N+](=O)[O-])cc1 225240930 HMQRDTPOALKKIK-UHFFFAOYSA-N 301.306 1.925 30 40 DDEB CC/N=C(/NCC)NCc1ccc(N2CCO[C@@H](C)C2)nc1 195529783 SFDZGLDDHFDNME-ZDUSSCGKSA-N 305.426 1.382 30 40 DDEB N#Cc1cnc2ccc(Cl)cc2c1N1CCO[C@H](C(N)=O)C1 96429322 XSGSZCLLKQRZMJ-ZDUSSCGKSA-N 316.748 1.450 30 40 DDEB C=CCN1C(=O)CC[C@@]12CCCN(C(=O)c1cnn(C)c1)CC2 96217851 INIYACTZJVJQTO-QGZVFWFLSA-N 316.405 1.593 30 40 DDEB N#Cc1ccsc1N1CC[C@@H](N2CC[C@@H](CCO)C2)C1=O 107587306 UUTNWZKTRJBJPS-WCQYABFASA-N 305.403 1.429 30 40 DDEB C=C(Br)CN1CCN([C@H]2CCCN(C)C2)CC1 95431980 SFDARWAQNAOVKN-ZDUSSCGKSA-N 302.260 1.607 30 40 DDEB CC(=O)/C(=C/n1ccc(=O)nc1S)C(=O)Nc1ccccc1 5601755 WGINDPIBHKXBPE-XFXZXTDPSA-N 315.354 1.601 30 40 DDEB O=C(C[P+](CO)(CO)CO)c1ccc(Br)cc1 4277088 YMHXDCXBPGJASL-UHFFFAOYSA-N 322.115 1.499 30 40 DDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(Cl)cc3)[C@@]12C#N 19848410 CPZDYVHLGPNKQY-IACUBPJLSA-N 316.748 1.775 30 40 DDEB N#Cc1ccnc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@@H]3C2)n1 2086860225 DMHRBPHXAIJMQM-OKILXGFUSA-N 317.356 1.188 30 40 DDEB CC(C)CNC(=O)[C@@H](C#N)C(=O)c1cccc(-n2cccn2)c1 101167563 WCTMSZXANYKMGL-HNNXBMFYSA-N 310.357 1.967 30 40 DDEB N#Cc1ccc(S(=O)(=O)Nc2ccc(CC(N)=O)cc2)cc1 32096991 OVFOGMYDEVBWPZ-UHFFFAOYSA-N 315.354 1.387 30 40 DDEB Cc1ccc(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)cn1 22474270 SCJGEIXYDBRQLA-LRDDRELGSA-N 303.362 1.990 30 40 DDEB CS(=O)(=O)NC[C@H]1CCCCN1Cc1ccccc1C#N 26174096 MVHLOFMQWUBHPJ-OAHLLOKOSA-N 307.419 1.462 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)c3cc(C4CC4)on3)CC2)c1 27133938 GTFOFSUGEGLGAD-UHFFFAOYSA-N 323.356 1.781 30 40 DDEB N#Cc1cccc(OCCN2CCN(c3cnccn3)CC2)c1 44975209 DQTKMFGUDPOAAM-UHFFFAOYSA-N 309.373 1.549 30 40 DDEB N#Cc1ccc(CN2CCN(Cc3nnnn3C3CC3)CC2)cc1 36811208 DHXLWKRUIPWHON-UHFFFAOYSA-N 323.404 1.197 30 40 DDEB N#CCN(C(=O)Cn1cc(Br)ccc1=O)C1CC1 46028749 ZWJKEHHTMMFDMD-UHFFFAOYSA-N 310.151 1.125 30 40 DDEB N#Cc1ccc(Cn2nnc(-c3ccc(C(N)=O)cc3)n2)cc1 7875491 SFKWAXPUXANATI-UHFFFAOYSA-N 304.313 1.359 30 40 DDEB C#CCN1CCC[C@H]1COC(=O)c1cccc(-n2cccn2)n1 89261719 KMBCINRZFYWKBS-AWEZNQCLSA-N 310.357 1.522 30 40 DDEB C=CCNS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)O)c1 217569574 GZPJSPVYZPBNOD-UHFFFAOYSA-N 310.375 1.449 30 40 DDEB Cn1c2c(ccc1=O)[C@H](NC(=O)Cc1cccc(C#N)c1)CCC2 585141121 PPGQQQCHNCCAIG-MRXNPFEDSA-N 321.380 1.993 30 40 DDEB COC(=O)CC(/C=C/c1c(C)noc1O)=C1\C(=O)ON=C1C 16980834 UOKQIAIOBGFMTL-RBCGRJENSA-N 306.274 1.494 30 40 DDEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CCc2ccncc2)C1=O 58328337 XCCHXLYARPZHGY-GOSISDBHSA-N 320.352 1.963 30 40 DDEB C[C@@H]1c2ccsc2CCN1c1c(C#N)c(=O)n(C)c(=O)n1C 12798606 JVCFNRVYPCRUBC-SECBINFHSA-N 316.386 1.141 30 40 DDEB C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21 4027543 XMJROHDIQQOWTO-NRPXGKOBSA-N 306.358 1.753 30 40 DDEB biogenic Cc1ncc(CO)c(/C=N/Nc2nncc3ccccc23)c1O 6287652 CPPSCNDSPRUBFP-UFWORHAWSA-N 309.329 1.977 30 40 DDEB N/C(=N/CCCS(=O)(=O)Cc1ccccc1)N1CCCCC1 97001290 NZNJZOWJBGNEDV-UHFFFAOYSA-N 323.462 1.792 30 40 DDEB Cc1nc(C)c(F)c(N2CCN(c3cccc(C#N)n3)CC2)n1 354715419 TVJXSQNCDFLCRB-UHFFFAOYSA-N 312.352 1.826 30 40 DDEB COC(=O)c1ccc(N2C[C@H](C)O[C@@H](C3CC3)C2)c(C#N)n1 521395093 IEJNJSMGPDDZFL-ZUZCIYMTSA-N 301.346 1.744 30 40 DDEB N#Cc1nccnc1NCCNC(=O)c1c(F)cccc1F 79035000 ZEGVXFJYSWGWNJ-UHFFFAOYSA-N 303.272 1.468 30 40 DDEB N#Cc1ccc(N2CCN(Cc3ccc(CO)cc3)CC2)cn1 225773346 ORKRWZROOZCENI-UHFFFAOYSA-N 308.385 1.768 30 40 DDEB C=CCN1CCOCC2(CC(Cc3nc(N)ncc3F)C2)C1 257335112 YISAOFSUSMWZKJ-UHFFFAOYSA-N 306.385 1.655 30 40 DDEB C#CCN1CCC(C(=O)NCCN2C[C@@H](C)C[C@H](C)C2)CC1 57172005 RGFFBZSOCCTQCI-HOTGVXAUSA-N 305.466 1.426 30 40 DDEB COCCOCC/C(O)=N/S(=O)(=O)c1cccc(OC)c1 58188122 FFAYBCXKPJVIDY-UHFFFAOYSA-N 317.363 1.394 30 40 DDEB N#Cc1cc(C#N)c(SCC(=O)NCc2ccco2)nc1N 19809756 RGZIHYAASYKDCY-UHFFFAOYSA-N 313.342 1.409 30 40 DDEB CCOC(=O)C(=O)O/N=C(\N)c1c(Cl)cccc1Cl 4289204 JWOGCAVAODPCNB-UHFFFAOYSA-N 305.117 1.720 30 40 DDEB N#Cc1ccc(N2C[C@@H]3CN(c4ncncc4F)C[C@H]3C2)nc1 1888853981 LUQJVNVVEOOVNA-CHWSQXEVSA-N 310.336 1.455 30 40 DDEB OC[C@@H](O)[C@@H](O)/C=N/N(Cc1ccccc1)c1ccccc1 4945788 PXFODPZGCYQHHM-JMDKGTDFSA-N 300.358 1.393 30 40 DDEB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N(C)[C@H](C)CC#N)C2=O 107047760 BZCOWGUBCPODNL-OZVIIMIRSA-N 320.393 1.248 30 40 DDEB C#CCN(Cc1ccccc1N(C)C)[C@@H]1CCS(=O)(=O)C1 72609572 UXORBNJYRQHWTK-OAHLLOKOSA-N 306.431 1.375 30 40 DDEB N#Cc1c(F)cccc1NCCNC(=O)N1CCSCC1 65417720 ZFKMMHLCKPBLIA-UHFFFAOYSA-N 308.382 1.868 30 40 DDEB N#Cc1c[nH]nc1NS(=O)(=O)c1cnn(-c2ccccc2)c1 91052595 ZGNYFCIGAXYCDW-UHFFFAOYSA-N 314.330 1.268 30 40 DDEB C#CCNC(=O)[C@@H]1CC(=O)N(C)[C@H]1c1ccc(C(F)(F)F)cc1 70037548 CUABOJOZJGBPMV-OCCSQVGLSA-N 324.302 1.974 30 40 DDEB N#Cc1cnn(C(=O)Cc2ccccc2Br)c1N 69627509 GKZLWDNMDAWPQV-UHFFFAOYSA-N 305.135 1.982 30 40 DDEB Cc1n[nH]c(NCCS(=O)(=O)c2ccc(C#N)cc2)c1C#N 95974656 YMWKCKGROBVKFE-UHFFFAOYSA-N 315.358 1.347 30 40 DDEB C#CC[C@H](O)CNC(=O)Cc1c[nH]c2cccc(OCC)c12 521394307 KVZRQHXECUMDMF-ZDUSSCGKSA-N 300.358 1.610 30 40 DDEB CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccccc1 218020294 CZARZIYGMIGFEG-YDHLFZDLSA-N 307.371 1.660 30 40 DDEB N#CC1(c2ccc(NC(=O)CCN3C(=O)CCC3=O)cc2)CC1 225873835 FRSWGGZSNSAKBX-UHFFFAOYSA-N 311.341 1.719 30 40 DDEB CO[C@@]1(C)[C@@H](O)C(Oc2cc(C)cc(O)c2C)=C(C)C(=O)[C@@H]1O 105426387 BYGXUUOADNRIED-YESZJQIVSA-N 322.357 1.371 30 40 DDEB biogenic,in-vitro N#Cc1cc([N+](=O)[O-])ccc1N1CCC(NC(=O)C2CC2)CC1 30525007 SAZVWBKTINOLHM-UHFFFAOYSA-N 314.345 1.961 30 40 DDEB CC(=O)c1cccc(O[C@H](C)C(=O)[C@H](C#N)C(=O)NC(C)C)c1 103987379 SPLPLNJLUZVLGW-DOMZBBRYSA-N 316.357 1.890 30 40 DDEB O=C1NC(=O)C(=NNc2ccc(Oc3ccccc3)cc2)C(=O)N1 3072373 VKWPIFPGXZEOBX-UHFFFAOYSA-N 324.296 1.613 30 40 DDEB C=CCNC(=O)NC(=O)COC(=O)c1cc2ccccc2o1 4563574 QIPUDVXKXWNACP-UHFFFAOYSA-N 302.286 1.601 30 40 DDEB C=CCNC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 6176021 HTRJAMOJABGISX-SNVBAGLBSA-N 316.810 1.797 30 40 DDEB CC(=O)SCC(=O)[C@@H](C#N)c1nc2ccc(F)cc2c(=O)[nH]1 9452573 RJBMFHLAKHXHEF-SNVBAGLBSA-N 319.317 1.518 30 40 DDEB C=CCOn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21 2269665 XDKYZDZSGFZXGW-UHFFFAOYSA-N 300.339 1.978 30 40 DDEB Cn1c(N[C@@H](c2ccccc2)C2CC2)c(C#N)c(=O)n(C)c1=O 14301227 RSSRNSRAPSGXCU-AWEZNQCLSA-N 310.357 1.519 30 40 DDEB Cc1nn(CC(=O)c2ccc(F)c(F)c2)c(=O)c(C#N)c1C 7384467 ULYDHUTYUCULBD-UHFFFAOYSA-N 303.268 1.893 30 40 DDEB CN(Cc1nccn1C)S(=O)(=O)Cc1cccc(C#N)c1 95394089 OAJSMFJVDUPMPW-UHFFFAOYSA-N 304.375 1.254 30 40 DDEB N#Cc1cccc(OC[C@@H]2CO[C@@H]3CN(Cc4ncc[nH]4)C[C@H]23)c1 96219459 OSXBUKYHEJKXRQ-DJIMGWMZSA-N 324.384 1.807 30 40 DDEB CC[C@@H](NC(=O)NC1CCN(CC#N)CC1)c1ccncc1 95404601 DEDMUHIVXXHNDB-OAHLLOKOSA-N 301.394 1.820 30 40 DDEB C=C(C)COC(=O)[C@H]1[C@@H]2C[C@@H]([C@H]1C(=O)OCC(=C)C)[C@H]1O[C@H]21 100474554 JVQSWWZEHAXPGO-PKCACUDHSA-N 306.358 1.875 30 40 DDEB CN([C@]1(C#N)CCOC1)S(=O)(=O)c1ccc(Cl)s1 95944063 BEZUZYJHZSQIQM-JTQLQIEISA-N 306.796 1.705 30 40 DDEB CN/C(=N\C#N)SCC(=O)c1cc2ccccc2oc1=O 12354648 VWQBKZNITFJFNK-UHFFFAOYSA-N 301.327 1.765 30 40 DDEB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C#N)c2)C1 12734647 QGFXKXBJUKTVNK-GFCCVEGCSA-N 307.375 1.168 30 40 DDEB Cn1cc(S(=O)(=O)N[C@@](C)(C#N)C(C)(C)C)nc1Cl 95466322 YKPCCHHQAZXPNV-NSHDSACASA-N 304.803 1.680 30 40 DDEB N#Cc1ccc(CNC[C@@H]([C@@H]2CCOC2)N2CCOCC2)cc1 48711049 GCQVDPNCDPMPRP-MSOLQXFVSA-N 315.417 1.385 30 40 DDEB C#CCNC(=O)CCNC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 69618796 VUGCHINDAWHYPL-ZIAGYGMSSA-N 304.777 1.699 30 40 DDEB C[C@@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)NCC#Cc1ccccc1 77341828 NIHHUVXFMXHMQA-ZIAGYGMSSA-N 320.414 1.255 30 40 DDEB Cc1ccn(CC(=O)Nc2cc(C(C)(C)C)no2)c(=O)c1C#N 195562584 IUFHBBDJCMWBRO-UHFFFAOYSA-N 314.345 1.953 30 40 DDEB N/C(=N\S(=O)(=O)c1ccc(F)cc1)NCCc1ccccc1 13116736 ICNPSTYTNKSAJV-UHFFFAOYSA-N 321.377 1.661 30 40 DDEB N#Cc1ccc(N2CCCN(c3ccnc(C4CC4)n3)CC2)nn1 2086884793 VDLSGUNEJWDOON-UHFFFAOYSA-N 321.388 1.732 30 40 DDEB C[C@H]1CO[C@@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccccc4F)[C@@]23C#N)O1 19932143 LHUVWCBNHUXZJD-HMZGLDLJSA-N 312.304 1.403 30 40 DDEB CN(Cc1ccc(C#N)cc1)Cc1nc2c(cnn2C)c(=O)[nH]1 52827604 BLSMEAPENMPCNZ-UHFFFAOYSA-N 308.345 1.160 30 40 DDEB Cc1cc([C@@H](C#N)C(=O)[C@@H]2CC(=O)N(C(C)C)C2)nc(C)n1 41560168 ORIFGALPACGPSF-CHWSQXEVSA-N 300.362 1.527 30 40 DDEB N#Cc1cccc(CNC(=O)N2CCC(CC(N)=O)CC2)c1 46039699 HZVSLHQFUMKZTG-UHFFFAOYSA-N 300.362 1.355 30 40 DDEB O=C(O)C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccccc1Cl 103594181 VTTPOPBEPDDMKW-VIFPVBQESA-N 320.732 1.271 30 40 DDEB COc1cccc(CNC(=O)Cn2ccc(C)c(C#N)c2=O)c1 95429795 JGPNZRSYYVUINI-UHFFFAOYSA-N 311.341 1.353 30 40 DDEB C#CCOc1ccccc1CNC(=O)N[C@@](C)(CO)C1CC1 95417182 CANHGDZTBHXTJD-KRWDZBQOSA-N 302.374 1.659 30 40 DDEB C=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)[C@@H](C(C)C)NC1=O 5501094 RSGRSUVVCYUKLM-SEVUFMINSA-N 302.378 1.485 30 40 DDEB biogenic,in-vitro N#CC1(NC(=O)COc2ccccc2C(N)=O)CCCCC1 4956305 XSFTWKAONZYXDK-UHFFFAOYSA-N 301.346 1.507 30 40 DDEB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2C#N)C1 7375815 KGHJFJMRLDUVNC-CYBMUJFWSA-N 322.386 1.522 30 40 DDEB N#Cc1c(CN2CCO[C@H](Cn3cccn3)C2)cn2ccccc12 69436480 BOVOTDNOQBJBBO-INIZCTEOSA-N 321.384 1.908 30 40 DDEB C#CCN(Cc1cccc2[nH]ccc12)[C@H]1CCS(=O)(=O)C1 92194785 WWKFTTGOCSUIBL-AWEZNQCLSA-N 302.399 1.790 30 40 DDEB C[C@H]1C[C@@H](C)C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)/C1=N\N(C)C 33938137 GROLGEKMXLXQLA-IRDATRFQSA-N 323.437 1.390 30 40 DDEB N#Cc1ccc(S(=O)(=O)N[C@H](CO)c2ccccc2)c(F)c1 96483439 RIJROPBXRWYQNR-CQSZACIVSA-N 320.345 1.709 30 40 DDEB C=CCO[C@H]1CCN(Cc2nccn2C)[C@H]1Cc1cnn(C)c1 96200671 OKYOSSOQRJWTSI-HOTGVXAUSA-N 315.421 1.542 30 40 DDEB Nn1cnnc1N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 4491556 RCKZQUMRCGOJOE-CHHVJCJISA-N 313.277 1.606 30 40 DDEB aggregator COC(=O)c1ccc(/N=C2\S[C@H](C(=O)O)CC(=O)N2C)cc1 12417097 DNWGAQNZOYSHQO-PQJBRBTKSA-N 322.342 1.509 30 40 DDEB Cn1c(C2=C(N)N(C[C@@H]3CCCO3)CC2=O)nc2ccccc21 36077515 DEERKGMJVMCVBN-NSHDSACASA-N 312.373 1.264 30 40 DDEB Cn1nnnc1SCC(=O)Nc1c(C#N)oc2ccccc12 3527810 PZKZSZLJMQRGNA-UHFFFAOYSA-N 314.330 1.559 30 40 DDEB Cn1cnnc1SCc1nc2ccccc2c(=O)n1CC#N 5937302 UOCLVHSVIBESLO-UHFFFAOYSA-N 312.358 1.341 30 40 DDEB NS(=O)(=O)c1ccc(N/N=C2/CCOc3ccccc32)nc1 84576888 UUKCQUHKTYFHCW-ATVHPVEESA-N 318.358 1.328 30 40 DDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)/C=C/c2ccco2)C1 225797923 AJBVSCBAWYEFSG-ITDFMYJTSA-N 310.313 1.634 30 40 DDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(Cl)c1 92464026 ICTIVXVADVKUJU-UHFFFAOYSA-N 319.766 1.610 30 40 DDEB N#CCCNC(=O)CNC1CCN(Cc2ccccc2)CC1 21982668 IVLFEOYGCZFRKT-UHFFFAOYSA-N 300.406 1.270 30 40 DDEB CC[C@@H]1CN(CCOc2ccccc2C#N)CCN1C[C@H](C)O 106929215 NGGCTLXDTKTVLK-DOTOQJQBSA-N 317.433 1.714 30 40 DDEB CS(=O)(=O)c1ccc(OCC(=O)NC2(C#N)CCCC2)cc1 44204636 BLXDGHQPILEERY-UHFFFAOYSA-N 322.386 1.421 30 40 DDEB CC(C)[C@@H](NC(=O)c1cccs1)/C(O)=N/S(C)(=O)=O 48480085 KNQGLJPQRSXULH-SECBINFHSA-N 304.393 1.419 30 40 DDEB N#Cc1ncn(CC(=O)Nc2nc3ccccc3s2)c1C#N 97379846 TWFNFMXFLSSTCE-UHFFFAOYSA-N 308.326 1.875 30 40 DDEB CC(=O)/N=C1\NC(=O)/C(=C/c2cc3ccccc3[nH]c2=O)S1 4891299 XOJINEAFBMJTST-GHXNOFRVSA-N 313.338 1.635 30 40 DDEB C[S@](=O)C[C@@H](NC(=O)c1ccc(C#N)cn1)c1ccccc1 83990087 FNFVAIGMRZZVHH-IVZQSRNASA-N 313.382 1.803 30 40 DDEB N#CCNC(=O)c1cccc(S(=O)(=O)Cc2ccccc2)c1 69811098 ODQVMIJSONCXKI-UHFFFAOYSA-N 314.366 1.914 30 40 DDEB CC/N=C(\NC[C@@H]1CCN(C)C1)NC[C@@H]1CCO[C@@H]1C(C)(C)C 95406334 XGPJHZGXKOFDBB-JYJNAYRXSA-N 324.513 1.944 30 40 DDEB N#Cc1ccncc1N1CCN(c2cccc(C(=O)O)n2)CC1 557075769 YWPDURFQIPQWGT-UHFFFAOYSA-N 309.329 1.373 30 40 DDEB Cc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)C3CC3)CC2)n1 528120319 ZZOBJLLPRJQBDO-UHFFFAOYSA-N 320.418 1.184 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)NC[C@@](C)(O)[C@@H](C)CC)c1 77845403 UQGUVOPBHOCKCQ-YVEFUNNKSA-N 302.374 1.520 30 40 DDEB CN([C@H]1CCCN(c2cnccc2C#N)C1)S(=O)(=O)C1CC1 2086887052 UINQEEBUVIOWJS-ZDUSSCGKSA-N 320.418 1.346 30 40 DDEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 100848400 OTFWKPXMHCCKRR-XILWIIGUSA-N 310.400 1.308 30 40 DDEB CC/N=C(/NCCC1CCN(C(C)=O)CC1)NC[C@H]1CCCO1 97229931 YFSBILKWWKNJKS-MRXNPFEDSA-N 324.469 1.369 30 40 DDEB CCn1cc(C#N)c(=O)n(CC(=O)c2cc(C)sc2C)c1=O 10854375 CNUXTIDGDPXPTL-UHFFFAOYSA-N 317.370 1.463 30 40 DDEB CCNC(=O)[C@@H](C)NC(=O)Nc1cc(C#N)cn1C(C)(C)C 65565225 WXTRKOCGTPTZHR-SNVBAGLBSA-N 305.382 1.761 30 40 DDEB N/C(=N/CCCN1C(=O)COc2ccccc21)NCC1CCC1 97012242 GTJSOQJOFSVFOK-UHFFFAOYSA-N 316.405 1.507 30 40 DDEB N#Cc1cccc(CN2CCN(c3ccc4nncn4n3)CC2)c1 69879011 NGUSRXYAFUNCEH-UHFFFAOYSA-N 319.372 1.318 30 40 DDEB N#Cc1ccnc(N2CCCN(c3ccc4nncn4n3)CC2)c1 1565519697 WTJRFZNNPOWQTO-UHFFFAOYSA-N 320.360 1.108 30 40 DDEB C=CCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CC=C)c1=O 3927 NFJWUJHASSHJIF-UHFFFAOYSA-N 300.362 1.916 30 40 DDEB C#CCCCOC(=O)c1ccc(S(=O)(=O)N(C)OC)cc1 58298718 BQHXZYBDKSFTHI-UHFFFAOYSA-N 311.359 1.439 30 40 DDEB CN1[C@H]2C=CC(=O)[C@]1(Cl)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 103990436 SJIAXSNKDJTHJJ-MZXFEWSRSA-N 316.744 1.180 30 40 DDEB CN(C)CCN(Cc1cccc(C#N)c1)C(=O)c1ccc(C#N)[nH]1 95433587 USSIPFUNBMNRGW-UHFFFAOYSA-N 321.384 1.962 30 40 DDEB C=CCOC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1 22015001 RRDGPPKUMBLVOD-JTQLQIEISA-N 314.338 1.315 30 40 DDEB COc1cc(NC(=O)Cn2cnc(C#N)n2)c(OC)cc1Cl 13007090 KXMXCMJBZFZQHY-UHFFFAOYSA-N 321.724 1.459 30 40 DDEB CC(C)c1nc(OCC(N)=O)c(C#N)c2c1COC(C)(C)C2 13689783 NWOHINBOZQIEQE-UHFFFAOYSA-N 303.362 1.792 30 40 DDEB C#CCOc1ccc(C(=O)NC[C@@](C)(O)c2cnn(C)c2)cc1 96437408 RMTWXITXSGJLRB-QGZVFWFLSA-N 313.357 1.070 30 40 DDEB COCCCCCN1CCN(c2nccnc2C#N)C[C@H]1C 89939229 YUNMGXYJVGNRAH-CQSZACIVSA-N 303.410 1.675 30 40 DDEB CCON=C(/C=C/[C@H](C)[N+](=O)[O-])CNC(=O)c1cccnc1 299888256 BSMGQVOYPQZEOC-SQQBXNPQSA-N 306.322 1.425 30 40 DDEB C#CCOc1cc(F)ccc1NC(=O)[C@H]1CCS(=O)(=O)C1 75146187 METWJDVSASDPGR-JTQLQIEISA-N 311.334 1.211 30 40 DDEB CC1=CC(C)(C)N2C(=O)/C(=N/NC(N)=S)c3cccc1c32 13126747 BZAPJZVAEIIDQT-GZTJUZNOSA-N 300.387 1.766 30 40 DDEB C[C@H]1CCCN(C(=O)C2CCN(c3cnc(C#N)cn3)CC2)C1 106464511 PKWZFQGQBDCZDX-ZDUSSCGKSA-N 313.405 1.823 30 40 DDEB Cc1cc(C)nc(NC(=S)N/N=C/c2ccc(O)cn2)n1 6484667 VXQPGTSUZFKFTN-GIDUJCDVSA-N 302.363 1.515 30 40 DDEB C=CCNS(=O)(=O)c1ccc(OCC(=O)OC)c(Cl)c1 8092077 AQJUYSZSPQNIMY-UHFFFAOYSA-N 319.766 1.356 30 40 DDEB C[C@H](NCC(=O)Nc1sccc1C#N)[C@@H](C)n1cccn1 84139632 RUYHEVSRHOCXAQ-WDEREUQCSA-N 303.391 1.994 30 40 DDEB CCOC(=O)C(C(=O)OCC)C(C#N)(C#N)[C@H]1CCCCC1=O 100253478 RAYSPJBZKYEUDJ-NSHDSACASA-N 320.345 1.522 30 40 DDEB CC(C)C[C@H]1NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O 3487650 QWENYZBMVFNFBZ-CYBMUJFWSA-N 314.345 1.463 30 40 DDEB C[C@H](OC(=O)c1nccnc1N)C(=O)Nc1ccc(C#N)cc1 5040485 HFRLOIDAIMYGIE-VIFPVBQESA-N 311.301 1.114 30 40 DDEB COc1ccc(OCc2nc(C#N)c(N3CCOCC3)o2)cc1 4268525 IZGLOJOOUCLLPH-UHFFFAOYSA-N 315.329 1.970 30 40 DDEB O=C1NC2=C(C(=O)CCC2)[C@H](c2ccc3c(c2)OCCO3)N1 5257584 MYTKYNQFTLSOQO-HNNXBMFYSA-N 300.314 1.819 30 40 DDEB CN1CCN(C(=O)CCCC(=O)Nc2ccc(C#N)cc2)CC1 19877510 VBODSDKXALYUFQ-UHFFFAOYSA-N 314.389 1.441 30 40 DDEB C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)Nc1nccs1 7462689 BDVDWEVNUBGGLJ-LURJTMIESA-N 306.376 1.506 30 40 DDEB CC[C@@H](C#N)NC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 69537669 MKTAKBGUNXZFGU-KGLIPLIRSA-N 315.373 1.462 30 40 DDEB Cn1c([C@@H](C#N)C(=O)NCc2ccncc2)nc2ccccc21 95455108 QBIWJLICJDFQQA-CYBMUJFWSA-N 305.341 1.892 30 40 DDEB CCN(CC)/C(N)=N/C[C@H](C)N1CCN(c2ccccc2)CC1 95948329 AHTYPOVMWVDUNS-INIZCTEOSA-N 317.481 1.854 30 40 DDEB COc1ccccc1CC(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1 225683619 QAIPHVTXWMLMAU-UHFFFAOYSA-N 323.352 1.383 30 40 DDEB N#Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2F)nc1 97376624 CJNITVWVVVEKEW-ZDUSSCGKSA-N 317.295 1.565 30 40 DDEB C#Cc1cccc(N(C)S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 96414229 NZOFHFZMGAPJKB-CHWSQXEVSA-N 308.403 1.458 30 40 DDEB Cc1cc(S(=O)(=O)/N=C(\O)c2cnn(C)c2)c(F)cc1F 96461322 OZMGBKPDTVPALQ-UHFFFAOYSA-N 315.301 1.700 30 40 DDEB CCN1CCN(c2nn(-c3cc(C)ccc3C)nc2C#N)CC1 256046182 DIHHYLQOKNRQNA-UHFFFAOYSA-N 310.405 1.898 30 40 DDEB N#Cc1ccc(CN2CCCN(C(=O)[C@@H]3CCCO3)CC2)cc1 28690845 LBOKBKJCJCCBEC-KRWDZBQOSA-N 313.401 1.772 30 40 DDEB CCCOc1ccc(/C(O)=N/C2=NC(=O)CN2)cc1OCC 57869474 XQOLTPHXSWGOOB-UHFFFAOYSA-N 305.334 1.665 30 40 DDEB CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(N)=O)c1C#N 10711612 ILQSRYNKZOLWBO-SSDOTTSWSA-N 305.359 1.583 30 40 DDEB CN(C)c1cc(N2CCN(c3cc(C#N)ccn3)CC2)ncn1 891678655 KTGQTEJAPSDKGH-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB C=CCNS(=O)(=O)c1cc(C(=O)N(C)OC)ccc1Cl 32779844 LGXZYBSAFDGEPW-UHFFFAOYSA-N 318.782 1.438 30 40 DDEB N#Cc1cn(C2CC2)c(=O)n(Cc2ccc(Cl)s2)c1=O 23149714 MZZLTQCREXTLFY-UHFFFAOYSA-N 307.762 1.980 30 40 DDEB CC(C)c1nc(CC(=O)Nc2nc(C#N)c(C#N)[nH]2)cs1 43032197 TVXNMWXULJFFKK-UHFFFAOYSA-N 300.347 1.914 30 40 DDEB N#Cc1ccc(OCCN2CCn3c(nnc3C3CC3)C2)cc1 78787972 ACSOGWJRMSJIND-UHFFFAOYSA-N 309.373 1.922 30 40 DDEB CC(=O)NC1CCN(C(=O)COc2ccc(C#N)cc2)CC1 50418080 GIYHGXRFGIJAEY-UHFFFAOYSA-N 301.346 1.064 30 40 DDEB CCC(CC)(CNC(=O)c1cc(C#N)c[nH]1)N1CCOCC1 95406992 URIZCWMXXDLQLY-UHFFFAOYSA-N 304.394 1.507 30 40 DDEB C=CCNC(=O)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C 12933304 LUDXRSXAGCINHO-ZDUSSCGKSA-N 321.402 1.052 30 40 DDEB N#Cc1ccc(OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 13004672 HGLWZPRGBWIAKG-UHFFFAOYSA-N 308.297 1.745 30 40 DDEB N#Cc1cc(Br)ccc1NCCCc1n[nH]c(=O)[nH]1 96008490 URTUSOZEGPJTND-UHFFFAOYSA-N 322.166 1.777 30 40 DDEB COc1cccc(-n2ccnc2SCC(=O)NCC#N)c1 65534341 YIJYUDXYFXKJFZ-UHFFFAOYSA-N 302.359 1.613 30 40 DDEB O=C1NC(=S)NC(=O)C1=NNc1ccccc1C(F)(F)F 5687407 FUVXCAQVEQEAPP-UHFFFAOYSA-N 316.264 1.004 30 40 DDEB C=C(C)CN1CCC(NC(=O)N[C@@H]2CCN3CCCC[C@H]23)CC1 71879895 FUNAHENVBKLILD-IAGOWNOFSA-N 320.481 1.953 30 40 DDEB C#Cc1cccc(NC(=O)N2CCN(C[C@H]3CCCO3)CC2)c1 69704675 ATLNCQRMTFMALX-QGZVFWFLSA-N 313.401 1.996 30 40 DDEB CCOC(=O)Nc1nnc(Sc2nccnc2C#N)s1 69744085 OHKDRHPUDPSQPW-UHFFFAOYSA-N 308.348 1.919 30 40 DDEB CC(C)C[C@@H](C#N)NC(=O)c1ccc(-n2cnnn2)cc1Cl 69817255 OTFLLOSKOAUPEY-JTQLQIEISA-N 318.768 1.984 30 40 DDEB N#Cc1ncn(C[C@H](O)COc2ccccc2C(F)(F)F)n1 97085568 SOIQCYLYFLPBQP-VIFPVBQESA-N 312.251 1.608 30 40 DDEB CS[C@@H]1C(C(=O)c2ccncc2)=C(CC(=O)O)C(=O)N1C 62716237 TWFIYSAVARHWDP-CQSZACIVSA-N 306.343 1.197 30 40 DDEB O=C1CSC(=S)N1/N=C/c1coc2ccccc2c1=O 409378469 PRGKEXJRAKCNHI-LHHJGKSTSA-N 304.352 1.987 30 40 DDEB CCS(=O)(=O)[C@H]1CC[C@](C=O)(NC(=O)OC(C)(C)C)C1 217952703 QJVTVLLWEUJMOL-GWCFXTLKSA-N 305.396 1.436 30 40 DDEB N#CC1(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)CC1 225992068 QSVNVRNRDDKKHY-UHFFFAOYSA-N 313.386 1.984 30 40 DDEB C=CCNC(=O)[C@@H]1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1 96101437 SGVNDHLSVSUMHA-SECBINFHSA-N 316.283 1.101 30 40 DDEB N#Cc1nc(NC(=O)CNc2ccccc2Cl)[nH]c1C#N 96456287 TUIPHQHRVMERPJ-UHFFFAOYSA-N 300.709 1.857 30 40 DDEB N#Cc1ccc(C(=O)NCC2(N3CCOCC3)CCCC2)nc1 95406980 GAECHYJNEWWKNM-UHFFFAOYSA-N 314.389 1.328 30 40 DDEB N#Cc1cccnc1N1CCN(C[C@H](O)c2ccccc2)CC1 69811836 UWLKEVUHAPHSHU-KRWDZBQOSA-N 308.385 1.809 30 40 DDEB CC(C)CCCCCOS(=O)(=O)[C@H]1CCS(=O)(=O)C1 12175061 RKMOUNSRWDHHPY-LBPRGKRZSA-N 312.453 1.736 30 40 DDEB CCOC(=O)N[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 40539185 QHADEQZPNHUINH-AWEZNQCLSA-N 301.346 1.909 30 40 DDEB COC(=O)C1(NC(=O)COc2ccc(CC#N)cc2)CCCC1 68209525 BBGALHFQWKFPHO-UHFFFAOYSA-N 316.357 1.733 30 40 DDEB N#Cc1c[nH]c(C(=O)N[C@@H]2C[C@@H]2c2ccc3c(c2)OCCO3)c1 95406963 DVJCJIQISXDONZ-CHWSQXEVSA-N 309.325 1.943 30 40 DDEB C=CCN1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 20445373 AREHHMRUUCSVOJ-HSUGPYNZSA-N 316.448 1.316 30 40 DDEB C=CCN(CC=C)C(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccccc1 72238043 QIGAKMLOKQLJNB-SJORKVTESA-N 314.385 1.786 30 40 DDEB CC(C)(C)C(=O)NCCC(=O)N(CCC#N)Cc1cccnc1 63485030 KHIZYCBQSKKUNM-UHFFFAOYSA-N 316.405 1.876 30 40 DDEB CS(=O)(=O)CCC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 72498961 OPWZOCRZVAWYLA-UHFFFAOYSA-N 320.292 1.950 30 40 DDEB O=C(O)c1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 3097448 ROALKSJNIQNBCJ-XNTDXEJSSA-N 304.327 1.697 30 40 DDEB CC(=O)OCCOCNC(=S)N/N=C(\C)c1cccs1 5811907 ZQFUDXPIYKTFGW-NTEUORMPSA-N 315.420 1.473 30 40 DDEB C/N=C1/S[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C 4492392 ZLKFZHYLGOZPNM-KDGRRTAISA-N 321.358 1.273 30 40 DDEB COc1ccnc(N2CCN(Cc3ccc(C#N)cc3)CC2)n1 29842953 GCKOQEUOYZBOPO-UHFFFAOYSA-N 309.373 1.679 30 40 DDEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1scnc1C 41699449 IZSUBRSQXCUTBX-OQLLNIDSSA-N 310.404 1.935 30 40 DDEB C#CCN1C(=O)[C@@](O)(CC(=O)c2cccnc2)c2ccccc21 2442271 AGGFRZLVJXEHCB-GOSISDBHSA-N 306.321 1.522 30 40 DDEB NC(=O)COc1cccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1 6828897 NLFVKIUENUWBEK-QGMBQPNBSA-N 310.313 1.471 30 40 DDEB COc1cc(C#N)ccc1OCCCC(=O)NC(C)(C)C(N)=O 57051051 RMDMBMDCXWOGEZ-UHFFFAOYSA-N 319.361 1.106 30 40 DDEB N#Cc1ccccc1OCCn1c(-c2ncccn2)noc1=O 58293175 NOLNCVYPCBTZKA-UHFFFAOYSA-N 309.285 1.244 30 40 DDEB N#Cc1cn[nH]c1NC(=O)C(=O)NCCc1c[nH]c2ccccc12 12324062 WRHQPDAQBFHLAM-UHFFFAOYSA-N 322.328 1.060 30 40 DDEB CS(=O)(=O)N[C@@H]1CCN(CC#Cc2ccccc2Cl)C1 95432388 DJYSFJKZTPHCHQ-CYBMUJFWSA-N 312.822 1.315 30 40 DDEB CCSCC/C(O)=N/S(=O)(=O)c1c(C)nn(C)c1C 48518435 BFOXUCJUSFMNNR-UHFFFAOYSA-N 305.425 1.825 30 40 DDEB N#CC1(CS(=O)(=O)NC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1 96013363 PCNGBUVTNNTUSL-OLZOCXBDSA-N 322.361 1.679 30 40 DDEB C[C@H](OC(=O)c1cccc(C#N)c1)C(=O)NC(=O)NC(C)(C)C 7363211 VLIXIIDXACOLPB-JTQLQIEISA-N 317.345 1.728 30 40 DDEB CN(C)CCOc1cc(C(=O)N(C)C2(C#N)CCC2)ccn1 96487368 AUHOFROVDCPLIZ-UHFFFAOYSA-N 302.378 1.540 30 40 DDEB CCn1ccnc1CN1CCN(C[C@@H](C#N)CCC#N)CC1 69453225 HENXLCBYMPTMLK-OAHLLOKOSA-N 300.410 1.464 30 40 DDEB Cc1nnc(N(C)CC2CCN(C[C@H](C)O)CC2)c(C#N)c1C 69665878 SIPIKBSQRHQFBK-LBPRGKRZSA-N 317.437 1.494 30 40 DDEB CCN(CC)C(=O)[C@H]1CSCN1C(=O)c1cccc(C#N)c1 71185836 JZTPWSOACHPXAY-CQSZACIVSA-N 317.414 1.942 30 40 DDEB CCOc1cc(C#N)ccc1OS(=O)(=O)Cc1ccon1 97598611 JHTFUSPJBPUWTE-UHFFFAOYSA-N 308.315 1.854 30 40 DDEB CC/N=C(/NCCCNc1ccccn1)NC[C@@H]1CCCO1 84668063 ZLNDBVOSZLUSLD-AWEZNQCLSA-N 305.426 1.618 30 40 DDEB CN(CC(F)(F)F)C(=O)CNc1ccc([N+](=O)[O-])cc1C#N 76063959 XVAIKHXGNPMKIJ-UHFFFAOYSA-N 316.239 1.899 30 40 DDEB Cc1ncsc1C(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225802423 NIRIGHZDIATYOO-SNVBAGLBSA-N 315.358 1.407 30 40 DDEB N#Cc1ccc(N2C[C@]3(CCN(C(=O)C4CC4)C3)CC2=O)cc1 96238844 FPANOHNTWVSUSQ-GOSISDBHSA-N 309.369 1.924 30 40 DDEB CC(C)(C)c1nnc(N/N=C/c2cccc([N+](=O)[O-])c2)[nH]c1=O 5976740 YNSKWTCJGMZAEH-OVCLIPMQSA-N 316.321 1.817 30 40 DDEB COc1ccc(OC)c([C@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)c1 17824550 RCHIQBGLAIVPBJ-AWEZNQCLSA-N 316.313 1.512 30 40 DDEB C=CCN1CCC[C@]12CCCN(C(=O)c1cccn(C)c1=O)C2 1614934617 LDUVBHJCKSZYFX-SFHVURJKSA-N 315.417 1.642 30 40 DDEB CS[C@H](C)C(=O)[C@H](C#N)C(=O)Nc1ccc2c(c1)OCCO2 100819237 XIMFQXJTFWSOBF-KOLCDFICSA-N 320.370 1.857 30 40 DDEB CCn1c(=O)c(C#N)c2n(CC)c3cc(C)c(C)cc3n2c1=O 1609065 MGMQYKIRZQIMMX-UHFFFAOYSA-N 310.357 1.944 30 40 DDEB N#Cc1ccnc(N2CCN(C(=O)CC[C@@H]3CCCO3)CC2)c1 46332003 IQFMSYVFCFPWFF-HNNXBMFYSA-N 314.389 1.561 30 40 DDEB CC[C@@H]1C[C@H](CN(CCC#N)CCN2CCOCC2)CCO1 96003231 QCNOMNQMCFIXKO-IAGOWNOFSA-N 309.454 1.739 30 40 DDEB C/N=C(\NCCc1cnn(-c2ccccc2)c1)N[C@@H](C)COC 95397060 PFDLEXGNTZMWIE-AWEZNQCLSA-N 315.421 1.615 30 40 DDEB N#Cc1nccnc1NCc1ccccc1CN1CCC[C@H]1CO 97081348 QAXDHFOPKHVJRF-INIZCTEOSA-N 323.400 1.917 30 40 DDEB C#CCNC(=O)CNC(=O)c1c(O)cc(Cl)cc1Cl 97012515 PWHDHYCVSSRVOH-UHFFFAOYSA-N 301.129 1.178 30 40 DDEB C#CCNC(=O)CNC(=O)CCc1ncc(-c2ccccc2)o1 50667032 LLPSCGRWNUWFPM-UHFFFAOYSA-N 311.341 1.140 30 40 DDEB Cc1ccc(-n2nnc3c(=O)n(CC#N)cnc32)cc1Cl 4341879 NNRHNOKKYQDHOU-UHFFFAOYSA-N 300.709 1.463 30 40 DDEB C=CCCC(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C 575611428 FQJGOWGCKDHODB-UHFFFAOYSA-N 313.354 1.861 30 40 DDEB CCN(CC#N)CC(=O)NCCc1ccc(OC)c(OC)c1 103991948 RJVIVTDCKGFQLG-UHFFFAOYSA-N 305.378 1.208 30 40 DDEB COCCNC(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 78813186 FJDDZQDFJBPNDJ-OAHLLOKOSA-N 302.378 1.052 30 40 DDEB C=CCNC(=O)NC(=O)CN1CCC[C@H]1c1cccc(OC)c1 10226944 IEUBYMOVZSFLPG-HNNXBMFYSA-N 317.389 1.844 30 40 DDEB Cc1nn(C)c(C)c1/C=C/C(=O)[C@@H](C#N)C(=O)NC1CCCC1 102763966 DMSXDRVDMZDDAH-XVJNWHFHSA-N 314.389 1.818 30 40 DDEB N/C(=N\OCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 20887343 BJJZTWLEZIVOIL-UHFFFAOYSA-N 313.313 1.691 30 40 DDEB CCN(C)S(=O)(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 95999887 YIFHTUQLRIIQMT-OAHLLOKOSA-N 322.434 1.065 30 40 DDEB CC[C@@H](C#N)S(=O)(=O)N1CCN(Cc2ccccc2C)CC1 95975091 DPXTWSKJFZIVLW-INIZCTEOSA-N 321.446 1.745 30 40 DDEB C=C(C)CN1CC[C@@H](N(Cc2nnc(C3CC3)n2C)C(C)=O)C1 89914042 WVCLBJICKPDBCP-OAHLLOKOSA-N 317.437 1.691 30 40 DDEB CCc1nc([C@H]2CCCN2CC(=O)NC2(C#N)CCCC2)no1 75573241 DDXWUYDSEZREGC-GFCCVEGCSA-N 317.393 1.721 30 40 DDEB N#CC1(NS(=O)(=O)c2cccc3nonc23)CCCCC1 132388141 YPZNEUVPZNPJQL-UHFFFAOYSA-N 306.347 1.728 30 40 DDEB CN(C)C(=NCc1ccccc1CN1CC[C@H](O)C1)N(C)C 97237723 KEPQXVMFUGVWTA-INIZCTEOSA-N 304.438 1.232 30 40 DDEB CC[C@H]1[C@@H](C(=O)O)CCN1S(=O)(=O)c1ccccc1C#N 287456495 IOQDVPWNOVAFHD-RYUDHWBXSA-N 308.359 1.432 30 40 DDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(C)c2ccccc2C1 69090779 WBOCMULXBNYHSR-GOSISDBHSA-N 314.433 1.993 30 40 DDEB C#CCN/C(=N/CC)N1CCN(c2ccccc2OC)CC1 72678257 GBWHXMBUFLZUMU-UHFFFAOYSA-N 300.406 1.416 30 40 DDEB Cc1cc(OC2CN(C(=O)c3cccc(C#N)c3)C2)cc(=O)o1 206956629 ZOOZTSLZQCQONS-UHFFFAOYSA-N 310.309 1.723 30 40 DDEB C[C@H]1CN(S(=O)(=O)N[C@@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1 40520543 MWKHOFPIPHDWNC-XQQFMLRXSA-N 323.418 1.563 30 40 DDEB CCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(C#N)cc1 58180800 FNJYPSTVGLVMJO-UHFFFAOYSA-N 304.375 1.503 30 40 DDEB C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2cccc(N)c2)C1=O 9111570 HFXUPVJGUXAABC-OUKQBFOZSA-N 314.345 1.609 30 40 DDEB C=CCNC(=O)[C@@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O 10359178 QIRJZNNPXGQMSD-CYBMUJFWSA-N 310.419 1.760 30 40 DDEB C=CCNC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O 3600518 JZQPTIDSVHEILO-OAHLLOKOSA-N 321.764 1.409 30 40 DDEB CN1/C(=N/C(=O)CC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 9419557 FDIUGTMPOYWGLT-SMEOSRJESA-N 304.437 1.149 30 40 DDEB C[S@](=O)C[C@H](NC(=O)c1ccc(C#N)cn1)c1ccccc1 83990080 FNFVAIGMRZZVHH-OYHNWAKOSA-N 313.382 1.803 30 40 DDEB Cc1nc([C@@H]2CN(CC#Cc3ccc(F)cc3)CCO2)no1 95972344 DQPDJAKHWVIMQC-HNNXBMFYSA-N 301.321 1.942 30 40 DDEB Cc1nnc(N/N=C\c2ccc(F)c(Br)c2)n1N 35188690 AMKMNOSTBZDSHW-RZNTYIFUSA-N 313.134 1.648 30 40 DDEB NC(=N\N=C/c1ccccc1O)/C(N)=N/N=C\c1ccccc1O 35977144 SWXSQBCCDCCOBD-QJUDHZBZSA-N 324.344 1.180 30 40 DDEB CNc1cc(N2CCC[C@@H]2CNc2nccnc2C#N)ncn1 105789932 OFDFLHVKIZTEEN-LLVKDONJSA-N 310.365 1.261 30 40 DDEB N#Cc1ccc(N2CCC[C@@H](C(=O)N3CCSCC3)C2)nc1 1889096209 FXWVTXDTTJDSAR-CQSZACIVSA-N 316.430 1.745 30 40 DDEB N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1Cl 40528007 VQYUSJKEZLJSPO-JTQLQIEISA-N 300.767 1.669 30 40 DDEB N#Cc1ccc(N2CCC[C@@H]2C(=O)N2CCSCC2)nc1 66818232 OOPWPVQYYOIPMV-CYBMUJFWSA-N 302.403 1.497 30 40 DDEB N#Cc1cccc(C(=O)Nc2ncn(Cc3cccnc3)n2)c1 69507993 QCVWHJYDTKLNQK-UHFFFAOYSA-N 304.313 1.845 30 40 DDEB C#CCNC(=O)N1CCN(C(=O)c2ccc(F)cc2F)CC1 69811959 KZRINGJXBXPYIB-UHFFFAOYSA-N 307.300 1.065 30 40 DDEB C/N=C(/NCc1noc(C)n1)N(C)CCOc1ccccc1F 88924863 PIRSNDVPJHVJQK-UHFFFAOYSA-N 321.356 1.603 30 40 DDEB N#Cc1cnc(N2CCC[C@@H](N3CCNCC3=O)C2)c(Cl)c1 333886216 FVQAUQSEOUZAEW-GFCCVEGCSA-N 319.796 1.007 30 40 DDEB N#C[C@]1(N)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccccc1 242649337 SBITZZNBYJZZLP-XHSDSOJGSA-N 316.357 1.986 30 40 DDEB N#Cc1cc(S(=O)(=O)N2CCC[C@H]2CC(=O)O)ccc1F 71238638 MUYSUQGODJSBPB-JTQLQIEISA-N 312.322 1.325 30 40 DDEB C#CCN(CC#C)C(=O)[C@@H]1CC(=O)N(c2ccccc2OCC)C1 75391931 OPRVSWBBFMHNPW-OAHLLOKOSA-N 324.380 1.533 30 40 DDEB Nn1cnnc1N/N=C/c1c(Cl)ccc([N+](=O)[O-])c1Cl 5426626 TYPXMVAAXXGQBB-QLKAYGNNSA-N 316.108 1.653 30 40 DDEB COC1=CC(=O)C[C@H](C)[C@@]12Oc1cc(OC)cc(O)c1C2=O 31168538 RFVMVHYMAGKNDK-ZKANADHPSA-N 304.298 1.854 30 40 DDEB biogenic,in-vitro C=CCN1CC[C@]2(CN(C(=O)c3cc(OC)no3)C[C@H]2C)C1=O 1614936307 ISCBUIBZPGYLAG-BDJLRTHQSA-N 319.361 1.180 30 40 DDEB Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccc(O)c(O)c1 54424 PUYCOLUTYMQLKM-VCHYOVAHSA-N 322.324 1.907 30 40 DDEB CCC[C@H](C#N)NC(=O)c1ccc2c(=O)n(C)c(S)nc2c1 102952435 JGYDZAKXHVRXDU-SNVBAGLBSA-N 316.386 1.644 30 40 DDEB C#CCNC(=O)N1CCN(Cc2cc(F)ccc2OC)CC1 23624564 VIQBCSDNKXCZKU-UHFFFAOYSA-N 305.353 1.295 30 40 DDEB N#CCC[C@@H](C#N)CN1C(=O)NC2(Cc3ccccc3C2)C1=O 55157304 FFZZLMXMXKQPDC-LBPRGKRZSA-N 308.341 1.519 30 40 DDEB COC(=O)C[C@@H](C)N1CCN(c2cccc(F)c2C#N)CC1 78985347 HJLVCCZFZIVKBV-GFCCVEGCSA-N 305.353 1.771 30 40 DDEB N#Cc1cccc(S(=O)(=O)N2CCCC[C@@H]2C2OCCO2)c1 60348851 KNWCWZZLUZQIIV-CQSZACIVSA-N 322.386 1.474 30 40 DDEB C=CCNC(=O)NC(=O)CSc1nnc(SC)s1 3552577 ATFAJZQDMQESOB-UHFFFAOYSA-N 304.422 1.364 30 40 DDEB COc1ccc(OC)c(S(=O)(=O)/N=C(\O)[C@H](C)OC)c1 49135105 YYWYRBBSCRXGAC-QMMMGPOBSA-N 303.336 1.384 30 40 DDEB Cc1ccc(NC(=O)CSCC(=O)NC[C@H](C)C#N)cc1 71893478 MCXNPXYJLXXRSP-GFCCVEGCSA-N 305.403 1.943 30 40 DDEB N#Cc1cccc(OCCN2CCn3c(nnc3C3CC3)C2)c1 84374570 RTGVAGNLKYJLPP-UHFFFAOYSA-N 309.373 1.922 30 40 DDEB CCS(=O)(=O)c1cccc(CC(=O)N[C@@H](C#N)C2CC2)c1 97377788 HYWXAXFRJUMQRB-AWEZNQCLSA-N 306.387 1.441 30 40 DDEB CCS(=O)(=O)N1CCC(Nc2nnc(C)c(C)c2C#N)CC1 29523743 UDKRBTNUVDRMQA-UHFFFAOYSA-N 323.422 1.191 30 40 DDEB Cc1cncnc1N1C[C@@H]2CN(c3cccnc3C#N)C[C@H]2C1 1889089521 VOIRIFFCIFTRBJ-KBPBESRZSA-N 306.373 1.624 30 40 DDEB C[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CCO1 40485399 GXPBDERDIJIWTM-CYBMUJFWSA-N 314.389 1.417 30 40 DDEB C=CCc1c(OCC(=O)O)ccc2nc3n(c(=O)c12)CCC3 20761152 ZHEBMWPJIVDPPT-UHFFFAOYSA-N 300.314 1.535 30 40 DDEB biogenic N#Cc1cccc(S(=O)(=O)NCCCOC[C@@H]2CCCO2)c1 21699861 VZAHNBSLHMFPOM-AWEZNQCLSA-N 324.402 1.422 30 40 DDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@H]1c1cccc(OC)c1 102728642 WKGNNVOELWWQDY-JWAFFJSPSA-N 305.330 1.626 30 40 DDEB Cn1ccc(/C(O)=N/S(=O)(=O)N2CCc3ccccc3C2)c1 95418607 VAKDPWVNTZBFHJ-UHFFFAOYSA-N 319.386 1.633 30 40 DDEB CC[C@@H]1CN(C(C)=O)CC[C@@H]1NCc1cc(C#N)n(C)c1C 89948821 ZPZXRLFUJWQHGP-PBHICJAKSA-N 302.422 1.942 30 40 DDEB COc1ccc(Cl)cc1NC(=O)[C@H](C)[N+]12CCN(CC1)CC2 13131014 SNLBDXJYTNMKJG-LBPRGKRZSA-O 324.832 1.822 30 40 DDEB Cc1nnc(CN2CCCN(c3ncccc3C#N)CC2)n1C 71824889 SNIZSKPLTZGHNO-UHFFFAOYSA-N 311.393 1.103 30 40 DDEB N#Cc1cccc(OCCN2CCC[C@H](Cn3cncn3)C2)c1 69926364 BSMUZUOBGOVFHI-INIZCTEOSA-N 311.389 1.941 30 40 DDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccccc1O 408918428 KJCWSBVANYKPGB-OBPPPDSMSA-N 308.337 1.779 30 40 DDEB C=C1CCC(NS(=O)(=O)c2ccc(OCC(N)=O)cc2)CC1 618256987 NSHUZECFLBRMSX-UHFFFAOYSA-N 324.402 1.328 30 40 DDEB C[C@H](CNC(=O)Nc1ccc(F)cc1C#N)N1CCOCC1 97473147 HCSAYCJQLXJCPX-LLVKDONJSA-N 306.341 1.540 30 40 DDEB CCOC(=O)[C@H](C)Sc1nc(-c2ccco2)c(C#N)c(=O)[nH]1 9227584 LXPZYDKPRJDWQV-QMMMGPOBSA-N 319.342 1.945 30 40 DDEB C#CCNC(=O)N1CCC(CCN2C[C@H](C)O[C@@H](C)C2)CC1 96455560 GXHCLROZFTXYQG-GJZGRUSLSA-N 307.438 1.541 30 40 DDEB C[C@]12CCC(=O)N1[C@H](C(=O)NC1(C#N)CCCCC1)CS2 96995430 IQRSIRNQMFQVHI-FZMZJTMJSA-N 307.419 1.783 30 40 DDEB C=CCN1CC[C@H]2CN(C(=O)c3ccnc(F)c3)C[C@@H]2C1=O 585107871 XMRMLVDQUJOQFF-STQMWFEESA-N 303.337 1.327 30 40 DDEB C#CCNC(=O)[C@H]1[C@H]2CC[C@@H](C2)N1C(=O)NC1CCCCC1 100752699 GOBIOJJBCPFDPC-AEGPPILISA-N 303.406 1.631 30 40 DDEB C/C(=N\c1ccc2c(c1)CCC2)c1c(O)n(C)c(=O)n(C)c1=O 101161113 SNIVINKGLOATLY-VCHYOVAHSA-N 313.357 1.419 30 40 DDEB C#CCNC(=O)[C@@H](C)Sc1nc(O)c2cc(F)ccc2n1 58304814 VUZJRWBYGAQZCH-MRVPVSSYSA-N 305.334 1.705 30 40 DDEB C=CCC1([C@@H](CC(C)=O)c2ccccc2)C(=O)NC(=O)NC1=O 59369444 CYIBRMKJYIOLFC-ZDUSSCGKSA-N 314.341 1.678 30 40 DDEB CC(C)(C)c1nnnn1CC(=O)N(CCC#N)c1ccccc1 48324723 YMJJGJBZDUGFPN-UHFFFAOYSA-N 312.377 1.917 30 40 DDEB N#Cc1ccccc1OCC(=O)N1CC(=O)Nc2ccccc21 3602008 STUMPSOJGYLEEQ-UHFFFAOYSA-N 307.309 1.922 30 40 DDEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC(N(C)C)CC1 71827903 SOJZPYDIEDWOKL-CYBMUJFWSA-N 301.390 1.878 30 40 DDEB COC(=O)c1ccc(/N=C2\CSc3nnc(C)n3N2)cc1 27299273 OYTUBUZGMLTCPS-UHFFFAOYSA-N 303.347 1.753 30 40 DDEB C=CCN1CCO[C@@H]2CN(Cc3cccnc3OC)CC[C@@H]2C1 96249628 FKUIUQRHNCCBFJ-NVXWUHKLSA-N 317.433 1.799 30 40 DDEB C[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)C(C)(C)C#N 96422423 GFQCZEATKRQZCI-HNNXBMFYSA-N 314.433 1.863 30 40 DDEB CO[C@@H]1C/C(=N/OC(C)=O)[C@H]2O[C@H](c3ccccc3)OC[C@@H]2O1 5573623 BGAFCJCUJAHMLP-VWKVNFAMSA-N 321.329 1.781 30 40 DDEB COc1ccccc1NC(=S)N/C=C1\C(=O)C=C(C)OC1=O 8651971 MSUCGFHCHXWEDO-CSKARUKUSA-N 318.354 1.895 30 40 DDEB C[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C(=O)N[C@@]1(O)[C@@H]2C 102718159 AZXRGFZUTBOBIM-XSSYPUMDSA-N 320.352 1.418 30 40 DDEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1C 101319068 XDYLEGTYJHUFFV-CMPZMUMBSA-N 304.437 1.149 30 40 DDEB N#Cc1nccnc1N1CCN(c2ncnc3ccsc23)CC1 76063478 RQTVFNZSEUVGIC-UHFFFAOYSA-N 323.385 1.680 30 40 DDEB CC(=O)Nc1ccc(NC(=O)C/C(C)=N/NC(N)=S)cc1 13683855 PMTYTKMEXDIAES-CAOOACKPSA-N 307.379 1.183 30 40 DDEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCCCCC2)cc1 14190371 UUKJAJWVYNMAAF-UHFFFAOYSA-N 320.414 1.614 30 40 DDEB CC1CCN(C(=O)COC(=O)COc2ccccc2C#N)CC1 6833982 KFHRYEVVYFPUJW-UHFFFAOYSA-N 316.357 1.739 30 40 DDEB CCCCNc1nc(NCCCO)c(C#N)c2c1CN(C)CC2 5824824 NFHOGRPCIJHTRB-UHFFFAOYSA-N 317.437 1.947 30 40 DDEB C[C@H](C#N)CNC(=O)[C@@H](c1cccc(F)c1)N1CCOCC1 96426476 HPYKZKCMRTVLMW-IUODEOHRSA-N 305.353 1.475 30 40 DDEB C[C@H](O)CN1CCC(CNCCOc2ccc(C#N)cc2)CC1 69628737 DLZJVOXMOOTWCP-HNNXBMFYSA-N 317.433 1.619 30 40 DDEB N#C[C@H](c1ccccc1)N1CCN(C(=O)N2CCOCC2)CC1 97052130 LCNXLWPIQWYXAW-MRXNPFEDSA-N 314.389 1.321 30 40 DDEB N#Cc1cccc(CS(=O)(=O)N[C@H]2CCCn3ncnc32)c1 97013455 ZGKBKWJAVYRYRD-ZDUSSCGKSA-N 317.374 1.104 30 40 DDEB COc1cc([C@@H]2NC(=S)N(N)C(C)=C2C(C)=O)ccc1O 408731212 LGWJJJSSAHSJRX-ZDUSSCGKSA-N 307.375 1.369 30 40 DDEB CC/N=C(/NCC)NCc1ccc(N2CCO[C@H](C)C2)nc1 195529784 SFDZGLDDHFDNME-CYBMUJFWSA-N 305.426 1.382 30 40 DDEB Cc1ccc(S(=O)(=O)NCC#CCN2CCCC2)cc1C 75164703 BQRDNVMFOKHZJP-UHFFFAOYSA-N 306.431 1.681 30 40 DDEB COc1cc2c(cc1N)-c1ccc(N)cc1/C2=N/N=C(/N)S 5423231 NHIDRODDLLURDG-RGEXLXHISA-N 313.386 1.837 30 40 DDEB Cc1nnnn1CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 154602283 FQAVUTMVODNOMC-UHFFFAOYSA-N 323.278 1.168 30 40 DDEB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC#N)C1=O 3572813 NQIXZQALVBGGIW-GFCCVEGCSA-N 308.135 1.740 30 40 DDEB CCOc1ccc([C@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1 100168603 PDTFYYAMXBIZON-CWRNSKLLSA-N 324.340 1.274 30 40 DDEB CN(C)c1ccc(N2CCN(c3ccnc(C#N)c3)CC2)nn1 2086884323 BYDCMJOGSZCXKA-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB Cc1cc(C)cc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1 7441706 IJYAHVIMMILMRV-UHFFFAOYSA-N 310.357 1.987 30 40 DDEB C[C@H](NCC(=O)NC1(C#N)CCCCC1)[C@@H](C)n1cccn1 69741375 LOERSPYZDIYQCU-UONOGXRCSA-N 303.410 1.765 30 40 DDEB Cc1ccc(NCCNC(=O)COc2ccccc2C#N)nn1 69812088 UHZZBEOAYKVEMM-UHFFFAOYSA-N 311.345 1.264 30 40 DDEB Cc1nc2ccccc2n(CCNC(=O)c2c[nH]c(C#N)c2)c1=O 95943945 MXJYSASSEZXIQC-UHFFFAOYSA-N 321.340 1.335 30 40 DDEB Cc1csc(CN/C(=N/C2CC2)NC[C@@H](O)C(F)(F)F)n1 75583542 NNKFVMLUXCGTIV-SECBINFHSA-N 322.356 1.572 30 40 DDEB CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(C#N)c1 28276217 IEXLQUVYGXDJIW-AWEZNQCLSA-N 321.402 1.701 30 40 DDEB C=CCNC(=S)Nc1nc(Cl)cc(N2CCOCC2)n1 225926321 CIVMFLHNVKJBNZ-UHFFFAOYSA-N 313.814 1.439 30 40 DDEB CCOC(=O)C(=N\Nc1ccc(C)cc1)/C(C)=N\NC(N)=S 18192964 VURUMBSAHMRPHB-KXDNKEIFSA-N 321.406 1.535 30 40 DDEB CCc1nccn1CC1CN(c2nc(SC)ncc2C#N)C1 2086881868 RJTFRAJQAJBKDS-UHFFFAOYSA-N 314.418 1.965 30 40 DDEB CC(C)NC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2 4965791 JKIQFQSMKVLEKZ-UHFFFAOYSA-N 301.346 1.852 30 40 DDEB O=[N+]([O-])c1cc(/C=N/Nc2nn[nH]n2)ccc1Br 6861751 LIGGSOFMRPABKL-ONNFQVAWSA-N 312.087 1.316 30 40 DDEB N#CCCn1ncc2c(NCCNc3ccccn3)ncnc21 97200331 RGDQXGYLUGBWHX-UHFFFAOYSA-N 308.349 1.659 30 40 DDEB C=CCOn1c(=O)c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc21 1832430 HDDSAOUFKJPATJ-UHFFFAOYSA-N 324.336 1.925 30 40 DDEB N#CCC[C@H](C#N)CN1CCN(c2ccc([N+](=O)[O-])nc2)CC1 27210380 LRUOHGVMAKGLFZ-CYBMUJFWSA-N 314.349 1.555 30 40 DDEB CCN(CCC#N)Cn1ncc2cn(-c3ccccc3)nc2c1=O 58247906 QVQCDIKKLFIFOU-UHFFFAOYSA-N 322.372 1.775 30 40 DDEB O=C1CCN(CC#Cc2ccc(OC(F)(F)F)cc2)CCN1 95431194 HDUUWCMXDMWLDE-UHFFFAOYSA-N 312.291 1.759 30 40 DDEB COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2OC)cc1 5557169 JWTCQKHQDZVWTC-WOJGMQOQSA-N 324.340 1.910 30 40 DDEB C/N=C(\NCc1nncn1C)N[C@H](C)c1ccccc1OC 96406096 XLCFHONPJOXANP-LLVKDONJSA-N 302.382 1.250 30 40 DDEB C[C@@H](C#N)CN(C)CC(=O)N1CCN(c2ccc(F)cc2)CC1 71824928 UOPKRPRLQKUYJF-AWEZNQCLSA-N 318.396 1.566 30 40 DDEB CCOCCC/N=C(/NCCCCOC)NC[C@@H]1CCCO1 75138376 VCNUERCILUBVIN-HNNXBMFYSA-N 315.458 1.554 30 40 DDEB Cc1nnc(CNC(=O)Nc2cc(C#N)cn2C(C)(C)C)n1C 75126717 ADMAEAYVGJYLOF-UHFFFAOYSA-N 315.381 1.873 30 40 DDEB CN1CCC[C@H](N2CCN(c3nc4ccccn4c3C#N)CC2)C1 96501082 SMCPIXPVHFWVNC-HNNXBMFYSA-N 324.432 1.422 30 40 DDEB C=CCN1CCOC[C@]2(C1)CN(Cc1ccncc1)CCO2 96049800 JZCHHYWUWNZTMN-KRWDZBQOSA-N 303.406 1.171 30 40 DDEB O=C1N[C@@H]2CCCC[C@@H]2C(=O)N1OS(=O)(=O)c1ccccc1 17310895 DMZBCSVZDOQNJJ-NWDGAFQWSA-N 324.358 1.418 30 40 DDEB COc1cc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])ccc1O 5446906 YKOKOQDRMRGCAN-FZSIALSZSA-N 304.266 1.127 30 40 DDEB C=CCN1CCC[C@@]12CCCN(C(=O)c1ncc(OC)cn1)C2 1565553814 JZMAWWNOOUMSCA-QGZVFWFLSA-N 316.405 1.742 30 40 DDEB Cc1ccc2ncn(CC(=O)NC3(C#N)CCCC3)c(=O)c2c1 40543339 YFXGICPJXMKDBX-UHFFFAOYSA-N 310.357 1.658 30 40 DDEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC(CC(N)=O)CC1 53890120 HVSHVDUREYGFKX-GFCCVEGCSA-N 315.373 1.440 30 40 DDEB COc1ccc(O)c(C(=O)c2cnn(-c3oc(C)nc3C#N)c2)c1 55149276 LPIXYVKDFJRODH-UHFFFAOYSA-N 324.296 1.986 30 40 DDEB C=CCNC(=O)CNC(=O)c1cccc(OC[C@@H]2CCCO2)c1 95464552 NMFLHPYGFWPOLN-HNNXBMFYSA-N 318.373 1.276 30 40 DDEB C=CCNC(=O)N[C@H](C)c1ccc(N2CCN(C)CC2)cc1 56898588 AZFUFPMYCDNJBA-CQSZACIVSA-N 302.422 1.985 30 40 DDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCN(c2ccccc2)CC1 57292119 LUHREZXHFCLNCE-SFHVURJKSA-N 314.433 1.863 30 40 DDEB C=CCNC(=O)CN1CCNC(=O)[C@H]1c1ccccc1Cl 97086519 OTRQFKAVXJSKCL-CQSZACIVSA-N 307.781 1.115 30 40 DDEB CC/N=C(/NCc1c(CC)nn(C)c1CC)NC1CCOCC1 97021473 IAORYJHEHAJRGD-UHFFFAOYSA-N 321.469 1.779 30 40 DDEB C=CCN1C(=O)C[C@@H](Sc2ccccc2C(=O)OC)C1=O 101130705 SQNXZKMYILKAHR-GFCCVEGCSA-N 305.355 1.879 30 40 DDEB N#Cc1ccc(CNC[C@H]([C@H]2CCOC2)N2CCOCC2)cc1 48711052 GCQVDPNCDPMPRP-ZWKOTPCHSA-N 315.417 1.385 30 40 DDEB COCCCn1cc(C(=O)c2ccccc2O)cc(C#N)c1=O 3887250 VIBACRXKIDPXLU-UHFFFAOYSA-N 312.325 1.693 30 40 DDEB C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O 7652555 OCCZLGXJCJSJOY-MRXNPFEDSA-N 312.329 1.217 30 40 DDEB C#Cc1cccc(NC(=O)N2CCN(C[C@@H]3CCCO3)CC2)c1 69704672 ATLNCQRMTFMALX-KRWDZBQOSA-N 313.401 1.996 30 40 DDEB N#CC1(NC(=O)CN2C(=O)CC3(CCCCC3)C2=O)CCCC1 7046903 AIJDQSDGCOFNGA-UHFFFAOYSA-N 317.389 1.648 30 40 DDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)c2ccsc2)C1 225800582 KUSDTZUKYRMJNZ-NSHDSACASA-N 300.343 1.703 30 40 DDEB COc1ccc(-c2cc(C(=O)O)c(=O)n(CC#N)n2)cc1OC 225962710 PALYMGKIFCDTGJ-UHFFFAOYSA-N 315.285 1.149 30 40 DDEB CC[C@@H](C)NC1=C(OC)C(=O)C(N[C@H](C)CC)=C(OC)C1=O 1615592 VRQBWITXGKEJMY-NXEZZACHSA-N 310.394 1.630 30 40 DDEB C=CCN(C(=O)c1cc2ccccc2[nH]1)[C@H]1CCS(=O)(=O)C1 58370517 JREZZBOMODSTJN-ZDUSSCGKSA-N 318.398 1.983 30 40 DDEB CCn1cc(C#N)c(=O)n(CCO[C@H]2CCCC[C@@H]2C)c1=O 71793099 GLEWNIFEWOMRHL-JSGCOSHPSA-N 305.378 1.497 30 40 DDEB C#CCNC(=O)CN1CCC[C@H]1c1ccc(OC)cc1OC 7741919 VMGRVQJMMHMRES-HNNXBMFYSA-N 302.374 1.590 30 40 DDEB C=CCNC(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 8494589 JTBIIBRHLWKQKX-UHFFFAOYSA-N 310.419 1.843 30 40 DDEB CN(C)CCNc1ncccc1CNC(=O)c1cc(C#N)c[nH]1 84058546 IICVWYRVVOKUOO-UHFFFAOYSA-N 312.377 1.185 30 40 DDEB O=[N+]([O-])c1cc(/C=N/Nc2cnnc(O)c2Cl)ccc1O 9088436 WUVOGTSGMTVCGA-YIXHJXPBSA-N 309.669 1.895 30 40 DDEB N#Cc1ccc(C(=O)N[C@H]2CCCN(c3cccnc3)C2=O)cc1 97086387 GUIJBGSELRIADQ-INIZCTEOSA-N 320.352 1.879 30 40 DDEB COc1ccc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)nn1 225436790 BOZSWRLFUUPHCJ-AWEZNQCLSA-N 324.340 1.650 30 40 DDEB CN(C)C(=O)N1CC[C@@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 96238854 AGGMCFKVVFLJQC-QGZVFWFLSA-N 312.373 1.669 30 40 DDEB CC(C)CNC(=O)N1CCC[C@@H](CC(=O)NC[C@H](C)C#N)C1 96420810 ZYDMUBOMRSKMPV-KGLIPLIRSA-N 308.426 1.730 30 40 DDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2cc[nH]n2)CC1 52676914 HLHUPGZARPYBNZ-UHFFFAOYSA-N 312.333 1.109 30 40 DDEB CCc1nc(CC(=O)[C@@H](C#N)C(=O)Nc2ccccn2)cs1 103717391 DFGGOJJCSJKNFT-LLVKDONJSA-N 314.370 1.991 30 40 DDEB COc1ccc(Cl)cc1Cn1c(=O)c(C#N)cn(C)c1=O 11265683 SCEZMEGVRLCVPF-UHFFFAOYSA-N 305.721 1.129 30 40 DDEB C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1cnn(C)c1)C2 107711624 KSPWTJLMLULZPK-IRXDYDNUSA-N 305.422 1.994 30 40 DDEB C[C@H]1COc2c(CC#N)c(F)cc3c(=O)c(C(=O)O)cn1c23 21298300 QUJCKRUSTOSCPX-ZETCQYMHSA-N 302.261 1.858 30 40 DDEB Cc1csc(NC(=O)CSc2ncc(C#N)c(N)n2)n1 7461841 ZIXWVBRIKAYBGL-UHFFFAOYSA-N 306.376 1.426 30 40 DDEB COC(=O)CS(=O)(=O)/N=C(\O)c1cc2ccccc2s1 69896839 ZINRJPNWANHFFU-UHFFFAOYSA-N 313.356 1.709 30 40 DDEB C#CCOc1ccccc1C=Nn1c(O)nc2ccccc2c1=O 409343952 ITUXOXFVGDCAOD-UHFFFAOYSA-N 319.320 1.996 30 40 DDEB CCn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21 85346157 DXECZIOTCIBTEW-UHFFFAOYSA-N 301.321 1.869 30 40 DDEB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)c1ccc(C#N)cn1 40497816 GUSGJZZJDAFARI-NSHDSACASA-N 316.386 1.798 30 40 DDEB C=CCN1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1cccs1 4538112 LNIWZECCMKMTIM-MDBUJETNSA-N 316.429 1.943 30 40 DDEB C=C(C)Cn1c(SCC(C)C)nc2c1c(=O)[nH]c(=O)n2C 266800 LSOOEKPIMDGCKE-UHFFFAOYSA-N 308.407 1.748 30 40 DDEB COC1(OC)OC2=C(OC1(OC)OC)c1ccccc1C2=O 1585185 BEKHKICNAGWDFR-UHFFFAOYSA-N 308.286 1.492 30 40 DDEB C=CCOC(=O)CCCc1nc2cccc3nc(C)nc(n1)-n-3-2 1872173 YZSOQERWEAHKQB-UHFFFAOYSA-N 311.345 1.960 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCOC[C@@H]1C 46256771 YJCCKEFFQARHQX-JTQLQIEISA-N 303.362 1.043 30 40 DDEB CC(C)(C)C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 9125654 QBLMCYUOIZPOPE-QGZVFWFLSA-N 313.357 1.940 30 40 DDEB Cc1ncc([N+](=O)[O-])n1C[C@H](O)COc1ccc(C#N)cc1 95438651 DCCXSMKRVMRQGL-LBPRGKRZSA-N 302.290 1.411 30 40 DDEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCc2c(ncn2C)C1 69696858 BTEFJPYMOFIUGK-CYBMUJFWSA-N 315.421 1.509 30 40 DDEB Cc1cc(C#N)ccc1S(=O)(=O)N[C@H](C)c1cn(C)nc1C 71920980 OYPDEFZMIZYMEW-GFCCVEGCSA-N 318.402 1.948 30 40 DDEB N#CCC(=O)NCCCNc1ncnc2ccc([N+](=O)[O-])cc12 521394913 XNOUALNNLUPWJI-UHFFFAOYSA-N 314.305 1.370 30 40 DDEB CC/N=C(/NCCc1csc(C)n1)NCc1noc(C)n1 96446961 YAHFWUWRSUDVIW-UHFFFAOYSA-N 308.411 1.441 30 40 DDEB C#CCN1CCN(C(=O)CCCc2ccc(OC)c(F)c2)CC1 83953140 OHUCISORFPUNSM-UHFFFAOYSA-N 318.392 1.934 30 40 DDEB CCOC(=O)/C(=N\Nc1ccc(S(C)(=O)=O)cc1)C(C)=O 13882089 GWJVLHNPMBHSDD-QINSGFPZSA-N 312.347 1.010 30 40 DDEB COC(=O)CC(/C=C\c1c(C)noc1O)=C1\C(=O)ON=C1C 16980831 UOKQIAIOBGFMTL-XJJAZQAQSA-N 306.274 1.494 30 40 DDEB N#Cc1nccnc1N1CCC[C@H](C(=O)N2CCSCC2)C1 1889096182 AWYAUXSLSJWGKA-LBPRGKRZSA-N 317.418 1.140 30 40 DDEB CCc1nnc(N/N=C\c2cccc(Br)c2)n1N 33770360 BJICLWQLWZHJBK-AUWJEWJLSA-N 309.171 1.763 30 40 DDEB C=C1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C(=O)O[C@H]2[C@@H]2[C@H]1C[C@H]1O[C@]21C 104154562 CZIGIXZHIBZWBA-SCQLTTHGSA-N 306.358 1.849 30 40 DDEB N#Cc1cc(NCC(=O)N2CCOCC2)ccc1C(F)(F)F 97085169 NOTXZYAENMSCAB-UHFFFAOYSA-N 313.279 1.848 30 40 DDEB CC(C)n1cnc(S(=O)(=O)N[C@@H](C#N)Cc2ccccc2)c1 97021606 OIMZJJGYFQZDTP-CQSZACIVSA-N 318.402 1.877 30 40 DDEB N#CCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 38428232 TYBGNEUVIGMWHV-UHFFFAOYSA-N 318.446 1.761 30 40 DDEB O/C(=N\c1nc(-c2ccco2)n[nH]1)c1ccc(-n2cnnn2)cc1 73973105 OLANRHROIINJLC-UHFFFAOYSA-N 322.288 1.677 30 40 DDEB N#CCC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1 226098407 BYVQBDCKQUBMRU-UHFFFAOYSA-N 321.402 1.043 30 40 DDEB CCS(=O)(=O)NCCNc1cc(C#N)ccc1C(F)(F)F 97096969 KEFOXYCPFIHOLI-UHFFFAOYSA-N 321.324 1.928 30 40 DDEB C[C@@H](CN1CCN(C)CC1)NC(=O)Nc1ccc(C#N)cc1 69658089 WFJKUEFGYXTAJQ-ZDUSSCGKSA-N 301.394 1.316 30 40 DDEB N#CC1(NS(=O)(=O)c2sccc2Br)CC1 96484831 YJXAKJHWYBDDOH-UHFFFAOYSA-N 307.194 1.845 30 40 DDEB Cc1cc(C)nc(NC(=S)N/N=C\c2ccc(O)cn2)n1 5203045 VXQPGTSUZFKFTN-UUASQNMZSA-N 302.363 1.515 30 40 DDEB COC(=O)c1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)cc1 18155474 YAGMKXRIEOQLQU-CYBMUJFWSA-N 314.297 1.281 30 40 DDEB C=CCNC(=O)N1C[C@@H]2CCC[C@@]2(COc2ncc(F)cn2)C1 1888870121 YDTKMQWXYYULHN-LRDDRELGSA-N 320.368 1.992 30 40 DDEB CC1(C)CC2=C(S[C@H]3C=CC=C[C@@H]3N2)C(=O)[C@@H]1C(=O)C(N)=O 102980105 KHDAVCNMONWVAD-INTQDDNPSA-N 318.398 1.067 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@@H](C)C1 11497774 BSMUDNKQLKPNAF-JTQLQIEISA-N 303.362 1.043 30 40 DDEB Cc1nc(C#N)c(NC[C@H](c2ccco2)N2CCOCC2)o1 27795071 ZNQKOGQWSACRCN-CYBMUJFWSA-N 302.334 1.933 30 40 DDEB CC[C@]1(C)NC(=O)N(/N=C/c2cc(OC)c(O)c(OC)c2)C1=O 3310340 FQJPKXMUQPLVCH-MDNIKOHYSA-N 321.333 1.464 30 40 DDEB CN(C[C@@H](O)CN1CCOCC1)c1cc(Cl)ccc1C#N 81015906 LNVMSWCBYOERPX-CQSZACIVSA-N 309.797 1.341 30 40 DDEB N#Cc1ccc(CN2C(=O)NC3(CCSCC3)C2=O)cc1 69739012 ZWFXIQSKLMNMOD-UHFFFAOYSA-N 301.371 1.876 30 40 DDEB CC(C)(C#N)C(=O)NCc1ccccc1CN1CCC[C@H]1CO 97082196 APCIHFJEOYJNJZ-INIZCTEOSA-N 315.417 1.809 30 40 DDEB Cc1cc([C@H](C#N)C(=O)[C@@H]2CC(=O)N(CC3CC3)C2)nc(C)n1 75439600 RVONWSXESRNAAY-KGLIPLIRSA-N 312.373 1.528 30 40 DDEB C=CCN1C(=O)N/C(=C/c2cc(OC)c3c(c2)OCO3)C1=O 409133029 ZCDVUJVDNUHWKT-BJMVGYQFSA-N 302.286 1.503 30 40 DDEB C=CCNC(=O)NC(=O)COC(=O)CCOc1cccc(C)c1 28673977 HZZSWZGGXITZGK-UHFFFAOYSA-N 320.345 1.319 30 40 DDEB Cc1ccc(O[C@@H]2CCN(C(=O)c3cccc(C#N)c3)C2)nn1 225425749 OXUIULISUDQNHW-OAHLLOKOSA-N 308.341 1.950 30 40 DDEB CS(=O)(=O)/N=C(\O)c1occc1COc1cccc(C#N)c1 96403226 HGQFQSSBVPYYKY-UHFFFAOYSA-N 320.326 1.994 30 40 DDEB CCO/C=N/c1c(C(N)=O)nnn1Cc1cccc(OC)c1 15828761 ITLCQAXOUSBPBZ-CXUHLZMHSA-N 303.322 1.130 30 40 DDEB CCN1C(=O)C(=Cc2ccc(C#N)cc2)C(=O)N(CC)C1=S 16681452 IKTJRGLXTAZFBZ-UHFFFAOYSA-N 313.382 1.937 30 40 DDEB COc1cc(/C=N/n2cnnc2SC)cc(OC)c1OC 3110555 XJZPVBHXMZGWCX-VIZOYTHASA-N 308.363 1.908 30 40 DDEB Cc1ccc(-c2nnn(CC(=O)N[C@@](C)(C#N)C(C)C)n2)cc1 11204798 CPAQUSPILXTIAG-INIZCTEOSA-N 312.377 1.703 30 40 DDEB C/N=C(/NC[C@H](C)N1CCOCC1)N[C@H](C)c1ccc(C)o1 95397527 QJCKAPUSJKTZRB-GXTWGEPZSA-N 308.426 1.535 30 40 DDEB Cc1cnn(C2CN(C[C@@H](O)COc3ccc(C#N)cc3)C2)c1 69925680 FKOGIOFCPGKMOF-MRXNPFEDSA-N 312.373 1.360 30 40 DDEB N#Cc1ccc(OCCN2CCC[C@H](Cn3cncn3)C2)cc1 69925078 JOETYJYWMYTWTC-INIZCTEOSA-N 311.389 1.941 30 40 DDEB C[C@@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@@H]1N1CCOCC1 76054579 VEMSITWWHXAAHH-CABCVRRESA-N 305.422 1.640 30 40 DDEB N#Cc1ccc(S(=O)(=O)NC[C@H]2CCOC2)cc1Cl 44937395 FVBBDSXTRFDREA-SECBINFHSA-N 300.767 1.526 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C#N)COC 225636021 FQMHMJBKSPLINW-RBSFLKMASA-N 309.387 1.752 30 40 DDEB C#CCNC(=O)CNC(=O)N[C@H](C)c1ccc2c(c1)CCCC2 51723098 DYHWFFJGZRZVAI-CYBMUJFWSA-N 313.401 1.675 30 40 DDEB C[C@@H](O)CN/C(=N/Cc1ccccc1)NCCc1ccccn1 75583169 GMMZFGGMWSJGJY-OAHLLOKOSA-N 312.417 1.740 30 40 DDEB COc1ccc(Cn2cncc2/C=N/N(C)C)cc1[N+](=O)[O-] 5386569 USBPIUABJDHTKE-LZYBPNLTSA-N 303.322 1.744 30 40 DDEB C=CCNC(=O)CN1CCN(c2ccccc2OCC)CC1 57712277 MDQSMVDJLJUNSO-UHFFFAOYSA-N 303.406 1.510 30 40 DDEB C[C@@H](C#N)CN(C)CC(=O)Nc1c(C#N)cnn1-c1ccccc1 58179307 YVIDGBYRGGBJDK-ZDUSSCGKSA-N 322.372 1.774 30 40 DDEB CC(C)N1CC[C@@H](CNC(=O)COc2ccc(C#N)cc2)C1 58210284 ISJHBJWISSDAQN-HNNXBMFYSA-N 301.390 1.784 30 40 DDEB COC(=O)CC(=O)/C(=N\Nc1cccc(Cl)c1)C(=O)OC 100923301 MHGMUSRNAMQOSI-FOWTUZBSSA-N 312.709 1.413 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 3374901 KWTZWUJWJLTHRW-RYUDHWBXSA-N 304.346 1.581 30 40 DDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)C(F)(F)F)[C@H]1SC 62716333 YARXRCIIIFLQOS-SNVBAGLBSA-N 311.281 1.440 30 40 DDEB C=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)[C@H](C(C)C)NC1=O 5724317 RSGRSUVVCYUKLM-RDQDRAATSA-N 302.378 1.485 30 40 DDEB biogenic,in-vitro C[C@H](CC#N)NC(=O)c1cccc(N2CCCS2(=O)=O)c1 69814711 USVHIOBSBHPJBE-LLVKDONJSA-N 307.375 1.258 30 40 DDEB COc1c(Cl)cc(Cl)cc1/C=N\Nc1nncn1N 408735225 MMZUTAVFGKOTHI-CPSFFCFKSA-N 301.137 1.753 30 40 DDEB N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](O)Cc1ccccc1 70639367 UXZPXFMRKCQOON-HNNXBMFYSA-N 323.352 1.217 30 40 DDEB COC(=O)C1CCN(C(=O)[C@@H](C)Oc2ccc(C#N)cc2)CC1 44192949 QTNYCROJBAIXMO-GFCCVEGCSA-N 316.357 1.737 30 40 DDEB C=C(C)CS(=O)(=O)N1CCC[C@H](N2CCCC2=O)CC1 573307498 IVKMBWIEIYRJPW-ZDUSSCGKSA-N 300.424 1.369 30 40 DDEB NC(=S)N/N=C/c1ccc(-c2ccc3c(c2)COC3=O)o1 5945625 STSNNSZUSQADBA-OMCISZLKSA-N 301.327 1.784 30 40 DDEB CC(=O)N[C@@H](CSc1ccc(C#N)cc1[N+](=O)[O-])C(=O)O 16320998 UZGBHPWPCMPAPW-VIFPVBQESA-N 309.303 1.148 30 40 DDEB NC(=O)c1ccccc1OCC#CCNC(=O)/C=C/c1ccco1 85558696 DHJJJYYLJMBLBL-MDZDMXLPSA-N 324.336 1.590 30 40 DDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)[C@@H]1CCCO1 40509070 PSYMFRVHJQFMMS-WFASDCNBSA-N 317.389 1.480 30 40 DDEB CS(=O)(=O)OCCCCCCCCCOS(C)(=O)=O 1666564 NIYYZZQGQRDTGO-UHFFFAOYSA-N 316.441 1.670 30 40 DDEB C[C@@H](C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)n1ccnc1 44818878 QEBNZOSQKRNEIK-HNNXBMFYSA-N 323.400 1.660 30 40 DDEB Cc1nn(C[C@H](O)COCc2cccs2)c(=O)c(C#N)c1C 45821591 MJPHHIUWOUOXKX-LBPRGKRZSA-N 319.386 1.371 30 40 DDEB Cn1c(NCc2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O 48277097 VAYYYWQJDKLNHW-UHFFFAOYSA-N 304.737 1.221 30 40 DDEB CC[C@@H]1CN(CCOc2ccc(C#N)cc2)CCN1C[C@@H](C)O 75129396 BJUDDYXICWJFFD-NVXWUHKLSA-N 317.433 1.714 30 40 DDEB Cc1ccc(S(=O)(=O)/N=C2\CN(C)C(=S)CN2C)cc1 408732660 TXTXBLKWYXJNIY-WYMLVPIESA-N 311.432 1.287 30 40 DDEB Cc1nnc2n1CCN(C(=O)[C@H](C)Oc1cccc(C#N)c1)C2 69451840 QLHHJGTUBOWEHY-NSHDSACASA-N 311.345 1.268 30 40 DDEB COCCCN/C(=N/Cc1ccccc1)NCc1ccnn1C 69708841 TXGIQONWFFPDIB-UHFFFAOYSA-N 315.421 1.692 30 40 DDEB C[C@@H](NC(=O)NCCCc1n[nH]c(N)c1C#N)c1ccncc1 89910312 OADPWQOWXLMDSF-SNVBAGLBSA-N 313.365 1.252 30 40 DDEB C=CCC(CC=C)C(=O)N1CCC[C@H]1C(=O)N1CCN(C)CC1 83881680 BVFZLXOFUPFXFJ-INIZCTEOSA-N 319.449 1.520 30 40 DDEB Cc1ncnc(N2C[C@@H]3CN(c4cccc(C#N)n4)C[C@@H]3C2)c1C 1889078076 GAIQMWKISDEGPN-GASCZTMLSA-N 320.400 1.933 30 40 DDEB N#Cc1cc(N2CCO[C@@H](C(=O)NC3CC3)C2)nc2ccccc12 1889108781 JTBATWXJHBTXRR-MRXNPFEDSA-N 322.368 1.590 30 40 DDEB C#CCNC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1 40511908 PMWUEEVPNABSMX-UHFFFAOYSA-N 324.340 1.772 30 40 DDEB Cc1cc(C)n(C[C@@H]2CN(C[C@@H](C#N)CCC#N)CCO2)n1 106666395 ZUFATMURBYPDDO-CVEARBPZSA-N 301.394 1.644 30 40 DDEB COCCCn1c(=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21 2204199 SAXYGNKLUJFCEN-UHFFFAOYSA-N 324.340 1.226 30 40 DDEB Cc1ncc2c(c1/C(N)=N/O)CCN(C(=O)OC(C)(C)C)C2 72233695 YXTAILVMXVRUQJ-UHFFFAOYSA-N 306.366 1.778 30 40 DDEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1Nc1cn[nH]c1 46719693 MCEVPJJSGUTVFW-JTQLQIEISA-N 308.301 1.877 30 40 DDEB CN1/C(=C\C(=O)CN2CCNC(=O)C2)C(C)(C)c2ccccc21 83817814 HCRVMVWWWLJIHY-YBEGLDIGSA-N 313.401 1.299 30 40 DDEB COc1ccc(CN2C[C@H](C(=O)N[C@H](C)CC#N)CC2=O)cc1 69563397 ZZYIZJFGAYFBTQ-TZMCWYRMSA-N 315.373 1.462 30 40 DDEB O=C(ON1C(=O)CCC1=O)c1c(F)c(F)c(F)c(F)c1F 59824423 OLEIFWAZIALOFS-UHFFFAOYSA-N 309.146 1.603 30 40 DDEB COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)c(OC)c1 6855342 ABBNPNJRKHDXAP-CQSZACIVSA-N 316.313 1.512 30 40 DDEB COCCCN/C(=N\[C@@H]1C[C@H]2CC[C@H]1C2)NCc1nncn1C 108091075 KDABIAKMVNXRPD-MELADBBJSA-N 320.441 1.075 30 40 DDEB C=CCNC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 9913353 SXFHODZVTCLIIF-UHFFFAOYSA-N 318.398 1.763 30 40 DDEB CCS[C@H]1C(C(=O)c2ccco2)=C(CC(=O)O)C(=O)N1C 62716270 PLVKICLSSOXVTB-AWEZNQCLSA-N 309.343 1.785 30 40 DDEB N#Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2C#N)cn1 97135117 SDCKMZUZCCQVBJ-UHFFFAOYSA-N 302.290 1.765 30 40 DDEB C[C@@H](CC#N)NS(=O)(=O)c1ccc(OCC(F)F)cc1 96009889 DZQJPLYPFDFSGF-VIFPVBQESA-N 304.318 1.911 30 40 DDEB N#CCc1ccc(OC[C@H](O)CN2CCc3cncnc3C2)cc1 71876870 NDICVLOZBQJKKY-MRXNPFEDSA-N 324.384 1.341 30 40 DDEB CCC(CC)[C@H]1CCN(/C(=N\C)NC[C@H]2CN(C)CCN2C)C1 88860064 YOTNPOKDAMKTKL-IRXDYDNUSA-N 323.529 1.566 30 40 DDEB CNc1cc(N2CCC[C@@H]2CNc2cnccc2C#N)ncn1 89395962 IDLLPUHPGLGJCW-CYBMUJFWSA-N 309.377 1.866 30 40 DDEB CCOC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O 218130110 KHXHUKHPWIFVJF-QLFBSQMISA-N 323.370 1.472 30 40 DDEB CCCCCc1c(N)cc(C#N)n1CC(=O)N1CCOCC1 225859335 DUPORBIMXNZNNS-UHFFFAOYSA-N 304.394 1.533 30 40 DDEB CN(Cc1cnccn1)S(=O)(=O)c1ccc(Cl)cc1C#N 96428076 TWUKBPGIBOJNAD-UHFFFAOYSA-N 322.777 1.822 30 40 DDEB CNc1cc(N2CCC[C@H]2CNc2cc(C#N)ccn2)ncn1 283707769 DLCBGLLPOMXZRC-ZDUSSCGKSA-N 309.377 1.866 30 40 DDEB N#Cc1ccccc1OCCN1CCO[C@H](Cn2cccn2)C1 69372038 VNKKIBNMXBDVRG-INIZCTEOSA-N 312.373 1.535 30 40 DDEB N#Cc1ccccc1NC(=O)C[C@H](NCc1cccnc1)C(=O)O 5258620 COJIKSHPJBOJJB-HNNXBMFYSA-N 324.340 1.525 30 40 DDEB N#Cc1ccc(CNC2(Cc3cc(CCO)on3)COC2)cc1 67897742 MHVGAXVEVTZZGE-UHFFFAOYSA-N 313.357 1.182 30 40 DDEB biogenic,in-vitro COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C)cc1 891611 XCEFWQCPLXEGHV-CQSZACIVSA-N 303.314 1.452 30 40 DDEB N#C[C@@H]1C[C@@H]2C[C@H]2N1C(=O)[C@@H](N)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 116698943 QGJUIPDUBHWZPV-VWAXUQPASA-N 315.417 1.158 30 40 DDEB in-vitro C=CCN1C(=O)C(C)(C)COc2cc(NS(C)(=O)=O)ccc21 9166724 VGNBZZDCDUTOCI-UHFFFAOYSA-N 324.402 1.996 30 40 DDEB CC(=O)N1CC[C@@H](CN(C)c2ccc([N+](=O)[O-])c(C#N)c2)C1 97145306 UKJAARFRFXUWSC-LBPRGKRZSA-N 302.334 1.771 30 40 DDEB N#CCCn1ncc2c(NCc3cn4ccccc4n3)ncnc21 97200065 QKDNYCQHPVXIFL-UHFFFAOYSA-N 318.344 2.000 30 40 DDEB C[C@H]1CC[C@@H](CO)CN1S(=O)(=O)c1cccc(F)c1C#N 95454464 IMIZBWHHVSNQRG-WDEREUQCSA-N 312.366 1.479 30 40 DDEB N#CCC(=O)NC[C@H](O)COc1cccc(Cl)c1Cl 184477370 ZDNBWMSBZVCPMV-QMMMGPOBSA-N 303.145 1.763 30 40 DDEB CNC(=S)N/N=C\c1ccc(SCCO)c([N+](=O)[O-])c1 32124937 WOEOAOXNKLODEC-QPEQYQDCSA-N 314.392 1.107 30 40 DDEB C=CCN1C(=O)CC[C@]12CCCN(Cc1cncn1C)CC2 96217874 JBEZPXYXGBGNGB-KRWDZBQOSA-N 302.422 1.953 30 40 DDEB C=CCN1C(=O)CC[C@@]12CCCN(Cc1cncn1C)CC2 96217872 JBEZPXYXGBGNGB-QGZVFWFLSA-N 302.422 1.953 30 40 DDEB CCC/N=C1/NC(=O)[C@@H](CC(=O)NCc2ccccc2)S1 21133296 WVVSJXSZXKFNEJ-GFCCVEGCSA-N 305.403 1.691 30 40 DDEB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(CCC#N)C2)cc1 58330607 PFLNEFZJWUDOCN-OAHLLOKOSA-N 321.446 1.899 30 40 DDEB C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C[C@@]1(C)O[C@@H]1CC[C@@]1(C)O[C@H]21 4098200 WVJZWGBZQIZLSZ-KLGRDHRDSA-N 322.357 1.515 30 40 DDEB biogenic,in-vitro N#Cc1ccc(N2CCN(C(=O)COC3CCCC3)CC2)nc1 71820649 RLEMHUYQMKAQQD-UHFFFAOYSA-N 314.389 1.561 30 40 DDEB CN(CC(=O)N1CCC[C@H](n2cccn2)C1)c1ccc(C#N)cn1 69351394 GCOHJIFEDXIRDZ-HNNXBMFYSA-N 324.388 1.450 30 40 DDEB N/C(=N\Cc1ccc(N2CCCC2)nc1)NCCc1ccccn1 72272448 CSSFOXOJDJBIHA-UHFFFAOYSA-N 324.432 1.724 30 40 DDEB CC(C)(C#N)NS(=O)(=O)c1ccc(OCC(F)F)cc1 95939291 DHBFLDBXNWJIOX-UHFFFAOYSA-N 304.318 1.911 30 40 DDEB COCCN/C(=N/[C@H](C)[C@H]1CCCO1)NCCc1ccccn1 75583084 ZXJFWRABOKRIJI-GDBMZVCRSA-N 320.437 1.373 30 40 DDEB C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1ccc(OC)cc1 72242108 ZKDYBJUKQRJDRY-GOEBONIOSA-N 302.374 1.907 30 40 DDEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CC 32501507 PUSMJIUTUAHOAX-CGWHOVSOSA-N 304.437 1.294 30 40 DDEB Cc1ncnc(N2C[C@@H]3CN(c4cccc(C#N)n4)C[C@H]3C2)c1C 1889078077 GAIQMWKISDEGPN-GJZGRUSLSA-N 320.400 1.933 30 40 DDEB C[C@@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)c1ccc(C#N)cc1 42324524 FYCQOLJBQYFTJY-DGCLKSJQSA-N 321.402 1.353 30 40 DDEB Cc1nn(CC[S@](=O)c2ccccc2)c(=O)c(C#N)c1C 58355529 OJGPQPPWVBMWOK-OAQYLSRUSA-N 301.371 1.540 30 40 DDEB Cc1ccc(Cl)cc1NC(=O)Cn1c(N)nc(C#N)c1C#N 12734209 DWGNFJLKWRVPNY-UHFFFAOYSA-N 314.736 1.809 30 40 DDEB COc1ccc(OCC(=O)O/N=C(\N)c2ccccn2)cc1 4264161 VSLFXSNTIKIKGS-UHFFFAOYSA-N 301.302 1.333 30 40 DDEB N#Cc1cc(NC(=O)C(=O)NCCc2ccco2)ccc1F 65620773 LDAVKGJFUFXVNX-UHFFFAOYSA-N 301.277 1.588 30 40 DDEB C=CCN1CC2=C(C1=O)[C@H](c1ccc(Cl)cc1)NC(=O)N2 4854644 KNPCFFBGFSYARS-ZDUSSCGKSA-N 303.749 1.976 30 40 DDEB C/N=C(\NC)NCc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1 69350352 FCUQAJNSWLKOGW-BETUJISGSA-N 318.421 1.231 30 40 DDEB CC(C)NC(=S)N/N=C/c1ccc(N2CCOCC2)cc1 8687681 VQPFTIAVJDKNIS-LFIBNONCSA-N 306.435 1.730 30 40 DDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)c2cccs2)C1 225799725 MOYXYWAUUXNANQ-JTQLQIEISA-N 300.343 1.703 30 40 DDEB CC[C@@H](C(=O)N1CCN([C@H](C#N)C(C)C)CC1)N1CCCC1=O 81314798 PCDSCFKVOLBMON-LSDHHAIUSA-N 320.437 1.080 30 40 DDEB COC(=O)CN1CCN(c2cc(C#N)nc3ccccc23)CC1 96453343 MWYKKPQUCQLMEZ-UHFFFAOYSA-N 310.357 1.401 30 40 DDEB C=CCn1nnnc1SCC(=O)Nc1ccc(OC)cc1 4176433 DPRQOMZICBAIMF-UHFFFAOYSA-N 305.363 1.599 30 40 DDEB C=CCn1c(SCC(=O)NCC)nc2ncccc2c1=O 31614931 WQBDOPPEHCPLOF-UHFFFAOYSA-N 304.375 1.206 30 40 DDEB CCOc1ccc(Br)cc1/C=N/Nc1nn[nH]n1 6790865 GHMRSZMKUJXWSL-WUXMJOGZSA-N 311.143 1.807 30 40 DDEB CN(C(=O)Cn1c(-c2ccccc2)noc1=O)C(C)(C)C#N 58203318 OPRLVKUKMUAMCF-UHFFFAOYSA-N 300.318 1.264 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)nc1 58249843 XHEQRGVFRZQRII-UHFFFAOYSA-N 324.359 1.984 30 40 DDEB Cc1ccc(S(=O)(=O)N(C)CC#N)cc1Br 95939306 JYZLZYOVHZMPLZ-UHFFFAOYSA-N 303.181 1.902 30 40 DDEB N#Cc1c(F)cccc1NC[C@H]([C@@H]1CCOC1)N1CCOCC1 48312442 POVWVIOSPMETDZ-CXAGYDPISA-N 319.380 1.847 30 40 DDEB C#CCNC(=O)c1nnn(-c2cccc(Br)c2)c1C 49085393 NRFLQZFRHKKJBG-UHFFFAOYSA-N 319.162 1.701 30 40 DDEB Nc1nccnc1C(=O)NCC#Cc1cccc(C(F)(F)F)c1 22476720 PLYFUSULMVHNOL-UHFFFAOYSA-N 320.274 1.859 30 40 DDEB C[C@H](CNC(=O)/C=C/c1cccc(C#N)c1)N1CCN(C)CC1 71907651 YFTORWUWSNWKNP-LQYUOIDQSA-N 312.417 1.324 30 40 DDEB C#CCNC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1 69414137 HRGBPESGNFFRGB-UHFFFAOYSA-N 300.745 1.913 30 40 DDEB N#Cc1nccnc1NCc1ccccc1CN1CCC[C@@H]1CO 97081347 QAXDHFOPKHVJRF-MRXNPFEDSA-N 323.400 1.917 30 40 DDEB CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H](O)c1ccc(C#N)cc1 36040090 ANKVSTYQCCCVHX-NWDGAFQWSA-N 306.318 1.570 30 40 DDEB Cn1c(N2CCC[C@@H]2c2cccs2)c(C#N)c(=O)n(C)c1=O 54359455 HQFUYCJAHWLZTH-LLVKDONJSA-N 316.386 1.359 30 40 DDEB C/N=C1/S[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C 5638818 ULDSGZCTGQDGQA-WBNXYMAISA-N 322.346 1.483 30 40 DDEB C=CCN1CCO[C@@H]2CN(C(=O)C3(C#N)CCCC3)CC[C@H]2C1 1565552582 NVKABSFDDXVZMF-JKSUJKDBSA-N 317.433 1.806 30 40 DDEB CN(C)C(=O)NC1CC2(CCN(C(=O)C3(C#N)CCCC3)C2)C1 1565544002 YFQWTSIOLGOIIW-UHFFFAOYSA-N 318.421 1.723 30 40 DDEB O=C(O)CNCN1C(=O)/C(=N\c2ccccc2)c2ccccc21 4615398 WGOBEUKDVCWYLT-MNDPQUGUSA-N 309.325 1.786 30 40 DDEB CC[C@@H]1CN(Cc2ccc(C#N)cc2F)CCN1C[C@H](C)O 106906759 JZOFKHMZNPCTKI-XJKSGUPXSA-N 305.397 1.974 30 40 DDEB COCCCN/C(=N\[C@H]1C[C@H]2CC[C@H]1C2)NCc1nncn1C 108091079 KDABIAKMVNXRPD-IHRRRGAJSA-N 320.441 1.075 30 40 DDEB COc1ccc(C(=O)C2C(C#N)(C#N)C2(C#N)C#N)cc1OC 35323545 VXBQKGKPJLKKGM-UHFFFAOYSA-N 306.281 1.583 30 40 DDEB C=CCNC(=O)[C@@H](C)Nc1ccc(OCC(=O)N(C)C)cc1 28382534 YNUOAQUSJAIYND-GFCCVEGCSA-N 305.378 1.256 30 40 DDEB O=C(O)C[C@@H]1C(=O)N2CCSC2=C1C(=O)c1cccnc1 103594620 OFVKIGYFPGGJSJ-VIFPVBQESA-N 304.327 1.156 30 40 DDEB CC[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H]1N1CCOCC1 84735670 HKXZSQJNXJNCQH-LSDHHAIUSA-N 305.422 1.640 30 40 DDEB COC(=O)CCN(CC(C)C)S(=O)(=O)c1cccc(C#N)c1 55264005 ZKNFAEMNHNQNEL-UHFFFAOYSA-N 324.402 1.768 30 40 DDEB Cc1ccc(-c2nc(SCC(N)=O)[nH]c(=O)c2C#N)cc1 5238268 XCBLYIDRVBSPFF-UHFFFAOYSA-N 300.343 1.194 30 40 DDEB COc1cccc(/C=N/NC(=S)NC[C@@H]2CCCO2)c1O 6762331 YHKCTWSYISPIHV-AXLKIAQESA-N 309.391 1.378 30 40 DDEB COCC/N=C(/NCc1nncn1C)N[C@H](C)CCC(C)C 80476640 PPEFHRGWZZIQCG-CYBMUJFWSA-N 310.446 1.321 30 40 DDEB CC(C)c1nc(/N=C(\O)CS(=O)(=O)C2CCCC2)n(C)n1 71896335 XDBLLRBHZBBBFS-UHFFFAOYSA-N 314.411 1.884 30 40 DDEB C=C(Br)CN(CCC(=O)OC)C[C@@H]1CCCO1 71908408 XVHLSXJYOHJNTF-NSHDSACASA-N 306.200 1.939 30 40 DDEB CC1(C)CC(=O)C2=C(C1)Nc1nc(N)nn1[C@H]2c1cccnc1 18199810 DJMJCFPXNVURNF-ZDUSSCGKSA-N 310.361 1.913 30 40 DDEB CCN1C(=O)CS[C@H]1c1cn(Cc2ccc(C#N)cc2)nn1 216754100 UPBYXZWXGFUZPO-HNNXBMFYSA-N 313.386 1.792 30 40 DDEB C=CCNC(=O)NC[C@H](O)COc1ccc(C(F)(F)F)cc1 64239289 HCXJWKDRXHSUFA-NSHDSACASA-N 318.295 1.930 30 40 DDEB Cn1cc(/C=C/C(=O)c2ccc(S(C)(=O)=O)c(F)c2)cn1 96424787 CUFJPOPBYMWQMV-HWKANZROSA-N 308.334 1.859 30 40 DDEB CC(C)[C@@H](CNCc1ccc(C#N)cc1)N1CCN(C)CC1 48711061 GDAJTTFFXKKVCU-GOSISDBHSA-N 300.450 1.920 30 40 DDEB CCN(CC)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 3429190 YYSXUPNNEGOPOG-UHFFFAOYSA-N 317.345 1.564 30 40 DDEB O=C1NC(=O)C(=NNc2ccc(Cl)cc2Cl)C(=O)N1 4179701 GPMLMIYOUVHNAD-UHFFFAOYSA-N 301.089 1.127 30 40 DDEB CN(C)CCCNC(=O)C(=O)Nc1sc2c(c1C#N)CCC2 6661194 VCCBUHPKNKFGIS-UHFFFAOYSA-N 320.418 1.115 30 40 DDEB CCc1nc(CN2CCCN(c3ccc(C#N)cn3)CC2)no1 69653638 XMPCHJUGQFYSQA-UHFFFAOYSA-N 312.377 1.611 30 40 DDEB CC[C@H]1CN(Cc2ccc(F)cc2C#N)CCN1C[C@@H](C)O 72279820 WEWPCIMYFUJOKN-DYVFJYSZSA-N 305.397 1.974 30 40 DDEB CCn1cnnc1CN/C(=N/C)NCCOC1CCCCCC1 95963114 CTCTXPYDLMSNMZ-UHFFFAOYSA-N 322.457 1.702 30 40 DDEB C=C(Cl)CN1CCN(c2ccc(S(N)(=O)=O)cc2)CC1 97325221 YADCRUJTWCUVES-UHFFFAOYSA-N 315.826 1.209 30 40 DDEB CCN1CCN(c2nn(-c3cccc(C)c3C)nc2C#N)CC1 256046912 IXJZBVUCUJJREL-UHFFFAOYSA-N 310.405 1.898 30 40 DDEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)cc1 482641 DCAGCMSPOLNBKQ-OQLLNIDSSA-N 306.343 1.719 30 40 DDEB O[C@@]1(C(F)(F)F)NCCN=C1C(F)(F)C(F)(F)C(F)F 102717880 HRQCDFNQJXTGNX-ZETCQYMHSA-N 318.139 1.817 30 40 DDEB N#Cc1ncn(CC(=O)N(Cc2ccco2)CC(F)(F)F)n1 21914698 ZBHODGYBSMSRDC-UHFFFAOYSA-N 313.239 1.334 30 40 DDEB C#CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 4144174 OYFYNEJLBWQGIQ-XRGAULLZSA-N 321.332 1.788 30 40 DDEB COc1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3[nH]2)cc1OC 6694040 AJVKTLOAWPRDCB-UBKPWBPPSA-N 314.305 1.109 30 40 DDEB CC(C)S(=O)(=O)/N=C(\O)CCN1C(=O)c2ccccc2C1=O 58289805 GEZPIDRCKLIJOS-UHFFFAOYSA-N 324.358 1.367 30 40 DDEB CC1=NN(C(N)=S)C(=O)[C@H]1[C@@H](c1ccccc1)C(C#N)C#N 18143208 QGDSBAZTFOEGPW-OLZOCXBDSA-N 311.370 1.511 30 40 DDEB CC(C)(C)OC(=O)N1CCN2/C(=N/CC(F)F)NC[C@@H]2C1 97014103 JWZZXARQLIGSLI-SECBINFHSA-N 304.341 1.132 30 40 DDEB C#CCOC1CCN(c2ccc(-n3nc(C)cc3C)nn2)CC1 95399227 TZAAJSVYYZQODY-UHFFFAOYSA-N 311.389 1.898 30 40 DDEB Cc1ccc(S(=O)(=O)OC[C@H]2CCCN2CC(=O)O)cc1 79390421 KRCFCWVRGXEZLO-GFCCVEGCSA-N 313.375 1.249 30 40 DDEB C=CCN1CC[C@]2(CCCN(C(=O)c3conc3C)C2)C1=O 96224138 GRPUZRGIYJWXRS-INIZCTEOSA-N 303.362 1.624 30 40 DDEB O=C(O)c1ccccc1/C=N/NS(=O)(=O)c1ccccc1 3526633 APKRKKKZAMSNQA-XNTDXEJSSA-N 304.327 1.697 30 40 DDEB CN(C)C[C@@H]1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 1684430 XXUAJSMVGSPMCV-NPPATELTSA-N 308.294 1.569 30 40 DDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)O 8300670 NBPIBRXIMRYSCT-MELADBBJSA-N 306.406 1.337 30 40 DDEB biogenic,in-vitro C#CCNC(=O)CSc1nc(C(C)C)nc(C)c1C(=O)OC 12923676 OICZCHHLYQTSTF-UHFFFAOYSA-N 321.402 1.537 30 40 DDEB Fc1cnc(N/N=C/c2ccccc2)nc1N1CCOCC1 9235967 ZXEQYXKOUOXUQS-VCHYOVAHSA-N 301.325 1.898 30 40 DDEB CN(C(=O)COc1ccc2c(c1)CCC(=O)N2)C1(C#N)CCC1 65479246 DTTDMZLVEWMENL-UHFFFAOYSA-N 313.357 1.855 30 40 DDEB COCc1cc(C)n(CC(=O)N2CCC(C)CC2)c(=O)c1C#N 4784691 JRISBKVFIFCQML-UHFFFAOYSA-N 317.389 1.433 30 40 DDEB COc1ccc(O)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409159834 AKAYLQXAOWPYKO-GJKUAEAASA-N 312.325 1.542 30 40 DDEB CC(C)CN/C(N)=N/Cc1ccc(CN2CCCC2=O)cc1 69809882 GDBBAQKZLAHUDT-UHFFFAOYSA-N 302.422 1.869 30 40 DDEB N#Cc1cccc(OCCN[C@H]2CCCN(c3cccnn3)C2)c1 69925572 CYMJNCIXUKCBKW-INIZCTEOSA-N 323.400 1.986 30 40 DDEB N#Cc1ccnc(NC2CCN([C@H]3CCOC3)CC2)c1[N+](=O)[O-] 89603446 IDGYWTNCSXGBOU-ZDUSSCGKSA-N 317.349 1.527 30 40 DDEB NC(=S)N/N=C/c1cccc(I)c1 306441090 LAAFSMZTVLXRGU-VZUCSPMQSA-N 305.144 1.458 30 40 DDEB 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(O)cc1O 222320239 SARFGFVEVQWMID-CFYTXWCESA-N 324.336 1.485 30 40 DDEB CC/N=C(/NC[C@@H]1CCC[C@H]1O)N(C)CCC1CCOCC1 195546217 ASTQPXXXVKYQIC-JKSUJKDBSA-N 311.470 1.861 30 40 DDEB C=C(Cl)CS(=O)(=O)N1CC[S@](=O)C(CC)(CC)C1 195578873 XODDVNJTZCHDPQ-KRWDZBQOSA-N 313.872 1.692 30 40 DDEB COc1ccc([C@@H]2[C@@H](C#N)C(=O)NC(=O)[C@H]2[n+]2ccccc2)cc1 239287374 CRBTYCHNJPGQIV-OAGGEKHMSA-O 322.344 1.104 30 40 DDEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1ccncn1)C2 96039687 WSFWLJBRPDXTKX-NVXWUHKLSA-N 317.389 1.691 30 40 DDEB N#Cc1cc(Br)ccc1N1CCN(CCCO)CC1 97212628 RENVQBNXOZZLAT-UHFFFAOYSA-N 324.222 1.825 30 40 DDEB Cc1ccnc(N2C[C@H]3CN(c4ncccc4C#N)C[C@@H]3C2)n1 2086861143 MMWAGPZLOBYWRX-HUUCEWRRSA-N 306.373 1.624 30 40 DDEB CC(C)(C)C(=O)NCC/C(O)=N/S(=O)(=O)c1cccnc1 42323281 NIBDGUVTCSMCHO-UHFFFAOYSA-N 313.379 1.279 30 40 DDEB COc1cc2c(c(OC)c1OC)CCC/C2=N\NC(N)=S 104187938 VLZIRBFVALOAJY-MHWRWJLKSA-N 309.391 1.586 30 40 DDEB C#CC[C@H](NC(=O)CC1CCC(C(F)(F)F)CC1)C(N)=O 96008829 OEFSJEDLGPLHSZ-ILDUYXDCSA-N 304.312 1.739 30 40 DDEB C[C@]1(c2ccccn2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 57847585 VOSBKZODPUSMKO-QGZVFWFLSA-N 306.325 1.920 30 40 DDEB N#Cc1cn(C2CC2)c(=O)n(Cc2cccc(Cl)c2)c1=O 29750024 PBEXBSJNKVVVPH-UHFFFAOYSA-N 301.733 1.918 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(-c2nc(C3CC3)no2)cc1 102687493 JVFSKWSQKSNAOY-LBPRGKRZSA-N 310.313 1.682 30 40 DDEB N#Cc1ccsc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1 3509728 PCFOXMJHRAIJSQ-UHFFFAOYSA-N 321.270 1.916 30 40 DDEB C[C@H](O)CC(C)(C)CNS(=O)(=O)c1ccc(F)cc1C#N 97086325 KIKFDMAKVRLHSX-JTQLQIEISA-N 314.382 1.773 30 40 DDEB N#Cc1c[nH]c(C(=O)N2CCC[C@H]2C(=O)NCc2ccco2)c1 72312163 VNGNJUASVGDPEJ-AWEZNQCLSA-N 312.329 1.400 30 40 DDEB N#Cc1ccsc1NC(=O)COc1ccccc1C(N)=O 12971931 UVQTZNMOBRITOP-UHFFFAOYSA-N 301.327 1.736 30 40 DDEB N#CCCN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 24976766 RVMREJLWMGRERK-UHFFFAOYSA-N 319.839 1.621 30 40 DDEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1O 101021627 GGDMZZQDJVHGNY-UXBRRJIYSA-N 312.325 1.542 30 40 DDEB Cc1cc(C(=O)CN2CCN(c3cc(C#N)ccn3)CC2)c(C)[nH]1 25941465 OUCFJMBLTJYTDW-UHFFFAOYSA-N 323.400 1.903 30 40 DDEB CCCCCOC[C@@H]1C[C@H](C/C(C)=N/NC(N)=S)C(=O)O1 8830055 HVHCLEAMPDBTLN-ATARQRRYSA-N 315.439 1.724 30 40 DDEB CC1(C)Cc2c(C#N)c(N)n(CCOCCO)c(=S)c2CO1 9306187 LWHFJNOLJFWCSQ-UHFFFAOYSA-N 323.418 1.532 30 40 DDEB COC(=O)/C=C1/S/C(=N/N=C/c2ccc(OC)cc2)NC1=O 5241648 NJCDHXNLICAZMX-YQQAFNMCSA-N 319.342 1.305 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(N)nc2)CC1 71893740 WJPCCUCAVNNGPT-UHFFFAOYSA-N 324.344 1.770 30 40 DDEB C#CCNC(=O)N1CCN([C@H](C)c2ccccc2OC)CC1 69771348 DSCNSLVNJADXQX-CQSZACIVSA-N 301.390 1.717 30 40 DDEB CN(C)C(=O)[C@@H]1CCCN1CCC/N=C(\N)N1CCCCCC1 97015405 JFIKQTCLBJDAQY-HNNXBMFYSA-N 323.485 1.120 30 40 DDEB C#CCN1CCCC[C@@H]1C(=O)NCc1nc(-c2ccco2)n[nH]1 72275796 QBYQJVDYZVLQIL-GFCCVEGCSA-N 313.361 1.169 30 40 DDEB N#Cc1cccc(C(=O)N2CC[C@H](Oc3cnsn3)C2)c1 618256762 MIXCEDIHHJKETF-LBPRGKRZSA-N 300.343 1.703 30 40 DDEB N#CCC(=O)N1CCN(C(=O)c2cccc(OC(F)F)c2)CC1 274616415 SABSVBIMNHJCHK-UHFFFAOYSA-N 323.299 1.486 30 40 DDEB CCOCCC/N=C(/NC[C@H]1CCCO1)N[C@H](C)COC 73579208 XODFHSVWJICIFC-ZIAGYGMSSA-N 301.431 1.162 30 40 DDEB Cc1cc(NC(=O)Cn2ncnc2-c2cccc(C#N)c2)n(C)n1 79012883 FHGOFLMLYCIVMF-UHFFFAOYSA-N 321.344 1.497 30 40 DDEB CCN=c1cc(C)nc(N2CCN(c3ccc(C#N)cn3)CC2)[nH]1 1888850441 QXLMZDLGXDUAJB-UHFFFAOYSA-N 323.404 1.232 30 40 DDEB CCc1nc(CC(=O)[C@H](C#N)C(=O)Nc2ccccn2)cs1 103717395 DFGGOJJCSJKNFT-NSHDSACASA-N 314.370 1.991 30 40 DDEB Cc1nnc(N2CCN(Cc3ccncc3)CC2)c(C#N)c1C 24054159 DYNWXVILXQZNDD-UHFFFAOYSA-N 308.389 1.682 30 40 DDEB C=CCNC(=O)NC[C@H]1CC(=O)N(CCc2ccccc2)C1 79101215 XRKVHTVNPWUQJP-OAHLLOKOSA-N 301.390 1.563 30 40 DDEB CCOC/C(O)=N/S(=O)(=O)c1cccc(C(=O)OC)c1 58188615 HMBPFAGKXPHUEB-UHFFFAOYSA-N 301.320 1.155 30 40 DDEB C=CCNC(=O)c1ccc(NC(=O)NC[C@H]2CCCO2)cc1 48149076 UIUDONIVSHWAFC-CQSZACIVSA-N 303.362 1.903 30 40 DDEB C[C@@H]1CC(C)(C)N2C(=O)/C(=N/NC(N)=S)c3cccc1c32 13639013 GZCRHOPBNUVRJV-LJTTZXSGSA-N 302.403 1.856 30 40 DDEB CS(=O)(=O)Nc1ccc(-c2csc(N=C(N)N)n2)cc1 29456587 CPDYGSUHJNIWNV-UHFFFAOYSA-N 311.392 1.087 30 40 DDEB C[C@H]1CCC[C@@H](NC(=O)NCCCc2n[nH]c(N)c2C#N)C1 65611306 OUMPAYIOOTYZBW-WDEREUQCSA-N 304.398 1.674 30 40 DDEB CCS[C@@H]1C(C(=O)C(F)(F)F)=C(CC(=O)O)C(=O)N1C 62716291 FYRLKYUHIZZGBL-SNVBAGLBSA-N 311.281 1.440 30 40 DDEB COC(=O)/N=C(\N=C(/O)OC)Nc1ccc(NC(C)=O)c(O)c1 85389805 AOXFOKCXJZOWSK-UHFFFAOYSA-N 324.293 1.445 30 40 DDEB CO[C@@]1(CNC(=O)C(=O)Nc2ccccc2C#N)CCSC1 96097722 KQWINVICHAQMJT-OAHLLOKOSA-N 319.386 1.135 30 40 DDEB Cc1ccc(C#N)cc1S(=O)(=O)N(C)CCCCN(C)C 85295798 GQCRIZBWSKOMOQ-UHFFFAOYSA-N 309.435 1.829 30 40 DDEB CCCNC(=O)N/C(=N/O)c1ccc(NC(=O)C2CC2)cc1 6585208 BZMNUNLJUALRJX-UHFFFAOYSA-N 304.350 1.880 30 40 DDEB C[C@@H](C(=O)N(C)C)N1CCCN(Cc2ccc(C#N)cc2)CC1 40039563 OIEIRWWWPANEJY-HNNXBMFYSA-N 314.433 1.543 30 40 DDEB COc1ccccc1/C=N/NC1=NS(=O)(=O)c2ccccc21 51990 NSPFBFHZLALUNK-MHWRWJLKSA-N 315.354 1.768 30 40 DDEB CC[C@H](C)n1ncc2c(C(=O)[C@H](C#N)C(=O)NC)cc(C)nc21 100684209 NXBNKPUYVJPCMU-JQWIXIFHSA-N 313.361 1.779 30 40 DDEB C=CCn1c(=O)[nH]c2cc(C(=O)NC3CCCC3)ccc2c1=O 2461853 FPFNYYIAACFWLZ-UHFFFAOYSA-N 313.357 1.548 30 40 DDEB CSCC[C@H](NC[C@@](C)(O)C#Cc1ccccc1)C(=O)O 3167820 JPOFLGVHQGUZFX-HOCLYGCPSA-N 307.415 1.585 30 40 DDEB COCCN1[C@@H](C)CN(c2nccc(C#N)c2[N+](=O)[O-])C[C@@H]1C 95973086 OXYAWTNZIJIAPP-RYUDHWBXSA-N 319.365 1.407 30 40 DDEB CC(C)S(=O)(=O)c1ccc(/C(O)=N/S(C)(=O)=O)cc1 48486887 LBLWNRVFOHCESD-UHFFFAOYSA-N 305.377 1.133 30 40 DDEB Cc1nc(C(=O)N2CCCN(c3cccnn3)CC2)ccc1C#N 70037071 BCONZVNKHIFSGC-UHFFFAOYSA-N 322.372 1.404 30 40 DDEB Cc1nc(C)c(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)s1 95401581 VYDQMHHESHZRNY-UHFFFAOYSA-N 302.359 1.338 30 40 DDEB CN1/C(=N/C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 8991175 AIFLFAXCGLFJEE-GQVKIEHUSA-N 316.448 1.294 30 40 DDEB C#CC[C@H](Nc1nc(-c2cccnc2)nc2ccccc12)C(N)=O 89261473 SJDJCIHIYFQWSH-HNNXBMFYSA-N 317.352 1.981 30 40 DDEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(O)cc1 409182562 MPIHLPMBQLXPQW-JWTKMXRGSA-N 308.337 1.779 30 40 DDEB O=C(O)C[C@H]1C(=O)N2CCSC2=C1C(=O)c1ccccc1 62716473 RQCHEZDTDKHVEP-SNVBAGLBSA-N 303.339 1.761 30 40 DDEB Cc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3cccnc3)C2=O)cc1 408526433 ATOMEBCQZFHKEL-AWEZNQCLSA-N 322.324 1.992 30 40 DDEB N#C[C@]1(N)[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccccc1 252513936 AXVTUVRXQHYXTB-XHSDSOJGSA-N 316.357 1.986 30 40 DDEB Cc1csc(=O)n1CCC(=O)Nc1ccn(CCCC#N)n1 72287833 UUCLCCNIYPQFCX-UHFFFAOYSA-N 319.390 1.747 30 40 DDEB CCn1cc(C#N)c(=O)n(Cc2ccc3ccccc3n2)c1=O 74015508 OXVYZNXQKHKTCB-UHFFFAOYSA-N 306.325 1.498 30 40 DDEB COc1ccccc1[C@H]1[C@@H](C#N)C(=O)NC(=O)[C@@H]1[n+]1ccccc1 5017831 GVAIGTJKDAOBME-VNQPRFMTSA-O 322.344 1.104 30 40 DDEB COc1ccc([C@H](C#N)NNc2nc(C)cc(=O)[nH]2)cc1OC 16958267 XHWDDXCYHBUILD-NSHDSACASA-N 315.333 1.277 30 40 DDEB Cc1nc2ccccc2c(=O)n1/N=C1/C(=O)Nc2ccccc21 1583012 VPROGILPUOAAJE-UHFFFAOYSA-N 304.309 1.909 30 40 DDEB CC(C)[C@H](CNCc1cccc(C#N)c1)N1CCN(C)CC1 30664950 WGLBIGUROHGMRN-SFHVURJKSA-N 300.450 1.920 30 40 DDEB C=C(C)Cn1c(S[C@@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C 266806 XWMOLEJTUOHXPX-VIFPVBQESA-N 308.407 1.890 30 40 DDEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(=O)[nH]n1 21143901 XJCIKSCETQPMAB-UHFFFAOYSA-N 321.258 1.570 30 40 DDEB C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(N)=O 2746970 ZRUIICZTCLXKQB-UHFFFAOYSA-N 317.418 1.962 30 40 DDEB O=C1CSc2ccccc2N1CC/C(O)=N/c1ncn[nH]1 48333139 KBOCFJVBFBABRM-UHFFFAOYSA-N 303.347 1.922 30 40 DDEB CC(C)[C@@H](CNC(=O)c1ccc(C#N)cc1)N1CCOCC1 12898158 CVZLUFKTJRTJMA-MRXNPFEDSA-N 301.390 1.645 30 40 DDEB C=CCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)c(C)c1)C(C)C 14158505 AIFCCKVBXMUKPD-HNNXBMFYSA-N 324.446 1.909 30 40 DDEB CC(C)(CNC(=O)COc1ccccc1C#N)N1CCOCC1 14119110 HFSNVCFNRGNWHT-UHFFFAOYSA-N 317.389 1.164 30 40 DDEB CC(C)N(CCC#N)C(=O)CCn1cnc2ccccc2c1=O 69371055 DLGASQJXRZLQCI-UHFFFAOYSA-N 312.373 1.937 30 40 DDEB C[C@@](C#N)(COc1ccc(F)c(F)c1)NC(=O)c1csnn1 95431784 VQFKSGLERUKVQG-CYBMUJFWSA-N 324.312 1.907 30 40 DDEB Cc1n[nH]c([C@H]2CN(CCOc3ccccc3C#N)CCO2)n1 76048661 FQMMWWVEZCKPMR-OAHLLOKOSA-N 313.361 1.437 30 40 DDEB C=CCOC[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccncc1 96249942 PLRVCGWVEUYTOO-PMPSAXMXSA-N 302.374 1.904 30 40 DDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1 286099 UEGGVCYRFMHWJR-AWEZNQCLSA-N 319.313 1.153 30 40 DDEB COc1ccc(/C(C)=N\N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1 4795519 QIOOUWZCADDWBS-FSKGUYTJSA-N 321.358 1.482 30 40 DDEB C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(F)c(F)c1 44893317 ZYZWZMHQLSARNM-MRVPVSSYSA-N 320.299 1.407 30 40 DDEB C[C@H](O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 95433452 SVUKBRZVRGUAKO-WFASDCNBSA-N 308.403 1.481 30 40 DDEB N#Cc1nccnc1NCCCCN1C(=O)c2ccccc2C1=O 71894558 YHCUXIJJYOOARZ-UHFFFAOYSA-N 321.340 1.837 30 40 DDEB N#Cc1nccnc1N1CCC(NCCOc2ccccc2)CC1 71920545 ZMNHSCQUDLZXEK-UHFFFAOYSA-N 323.400 1.986 30 40 DDEB Cc1cc(S(=O)(=O)N(C)[C@]2(C#N)CCOC2)c(C)s1 97162911 PCIQGWRBSWETQR-LBPRGKRZSA-N 300.405 1.668 30 40 DDEB CC[C@@H](CC#N)NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1 521396445 YZNZGMGUOUJABZ-ZDUSSCGKSA-N 324.425 1.348 30 40 DDEB CC(C)(C)NC(=O)N1CCC(Nc2nccnc2C#N)CC1 195555582 QMBBEMFAJSRRBO-UHFFFAOYSA-N 302.382 1.733 30 40 DDEB C=CC[C@H](C)NC(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 87107029 FBQXNKDZXWZRHQ-GJZGRUSLSA-N 322.453 1.289 30 40 DDEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cnc(C)cn1 96042026 ABKHBUYSZLWQHY-SOUVJXGZSA-N 303.362 1.360 30 40 DDEB C#CCNC(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 29325094 VXLNNVKJCUABTG-UHFFFAOYSA-N 314.389 1.022 30 40 DDEB C=CCO[C@H](C)C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1 68756996 YVWJGNGPSXHJPP-WBVHZDCISA-N 318.417 1.595 30 40 DDEB CC(C)(CNc1ccc([N+](=O)[O-])cc1C#N)N1CCOCC1 25784475 WZCIBTUVWRCNQK-UHFFFAOYSA-N 304.350 1.989 30 40 DDEB CCc1ccc(C(=O)NCCn2cc(C#N)cn2)cc1[N+](=O)[O-] 95405775 LLQVILMDXXZWKI-UHFFFAOYSA-N 313.317 1.655 30 40 DDEB C[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C[C@]1(O)NC2=O 102676308 ZGJJMIGIWNLDBB-HQHYIBOGSA-N 306.325 1.172 30 40 DDEB CNC(=O)c1csc(N/N=C/c2ccc3c(c2)OCO3)n1 4478139 HSZCEWMYTIWVRS-PJQLUOCWSA-N 304.331 1.677 30 40 DDEB COC[C@](C)(C#N)NC(=O)Cc1c[nH]c2cccc(OC)c12 95995262 DRGOOMFENAPNJD-INIZCTEOSA-N 301.346 1.764 30 40 DDEB CC(C)(C#N)C(=O)NCc1ccccc1CN1CCC[C@@H]1CO 97082195 APCIHFJEOYJNJZ-MRXNPFEDSA-N 315.417 1.809 30 40 DDEB C#CCOc1ccc(NC(=O)N[C@H](C(N)=O)C(C)(C)C)cc1 84241008 BSQLHYVCVNYHDJ-CYBMUJFWSA-N 303.362 1.720 30 40 DDEB CC(C)/N=C(/NCc1ccco1)NCc1nnc2n1CCC2 95405055 NQARTPNWWWIPBK-UHFFFAOYSA-N 302.382 1.461 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(C#N)C(=O)O 242554637 MQSJZEFYMXXJQY-BZPMIXESSA-N 309.343 1.190 30 40 DDEB C[C@H](C#N)CN(C)C(=O)NCc1cccnc1N1CCOCC1 45968563 OIGSYIXZAZNKFQ-CYBMUJFWSA-N 317.393 1.219 30 40 DDEB O=C(/N=C1/NCCS1)[C@@H]1CC(=O)N(C2CCCCCC2)C1 78546738 AAGLZDBFJGZSHU-LLVKDONJSA-N 309.435 1.777 30 40 DDEB C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2CS(=O)(=O)O)[C@H]2C(=C)CC[C@@H]12 96023578 IDSMFDGIKYVJPL-HPCHECBXSA-N 312.387 1.964 30 40 DDEB biogenic C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)NCc1cccs1 12534091 ZUEYRFLDVPHZGB-MRVPVSSYSA-N 319.415 1.789 30 40 DDEB CC(C)N1CCC(NS(=O)(=O)c2ccc(C#N)cc2)CC1 6943795 DQKQNOIOGLQNHZ-UHFFFAOYSA-N 307.419 1.709 30 40 DDEB C=CCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1 8560266 IKLZNROAQFRYOT-UHFFFAOYSA-N 324.402 1.396 30 40 DDEB COc1cccc([C@@H](C(C#N)C#N)[C@@H]2C(=O)NN=C2C)c1OC 103769538 NXVXLRWAWVIGNJ-ZIAGYGMSSA-N 312.329 1.573 30 40 DDEB CCOCCN/C(=N/CCc1cccnc1)NCCCOC 95405081 FSNOSEQVGUVFJL-UHFFFAOYSA-N 308.426 1.232 30 40 DDEB C#CCN(CC#C)C(=O)[C@H]1CC(c2ccc(Cl)s2)=NO1 72304675 YAIVBIWKWVABRS-LLVKDONJSA-N 306.774 1.990 30 40 DDEB CCN(C[C@H](C)C(=O)OC)S(=O)(=O)c1ccccc1C#N 65522164 QZORBDSXKFNLPR-NSHDSACASA-N 310.375 1.378 30 40 DDEB COc1ccc([C@]2(C)NC(=O)N(/N=C/c3cccnc3)C2=O)cc1 6586725 VGNZZXQCOXWTBE-WAKXPGHKSA-N 324.340 1.891 30 40 DDEB C/N=C(\NCc1ccc(C(=O)NC)cc1)NCc1ccco1 71799779 IDUBFTHSJXIKEF-UHFFFAOYSA-N 300.362 1.504 30 40 DDEB C#Cc1cccc(NC(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)c1 67562793 IMSNJIVIMQQOFZ-AWEZNQCLSA-N 321.402 1.213 30 40 DDEB Cc1ccn2c(=O)cc(Cn3c(C)cc(C)c(C#N)c3=O)nc2c1 69302134 LKNUGPCKLCQOGT-UHFFFAOYSA-N 320.352 1.701 30 40 DDEB Cc1cc(/C=N/NC2=c3ccccc3=NC2=O)c(C)n1CC(C)C 8491161 FGRZFQWWJKACRJ-KEBDBYFISA-N 322.412 1.653 30 40 DDEB N#Cc1ccccc1CN1CCN(c2ccc3nncn3n2)CC1 69814897 AYCVLFREMLFVFD-UHFFFAOYSA-N 319.372 1.318 30 40 DDEB Cc1cc(C(F)(F)F)nn1C/C(N)=N/OC(=O)c1ccco1 36612054 PGAAQCXQZMSNNC-UHFFFAOYSA-N 316.239 1.933 30 40 DDEB O/C(=N/Cc1nc[nH]n1)[C@@H]1CC(c2c(F)cccc2F)=NO1 330033247 YHSJIZFICQUBTA-JTQLQIEISA-N 307.260 1.733 30 40 DDEB Cc1nn(C)c(C)c1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 44230010 PPMORUDPMHOKSV-UHFFFAOYSA-N 324.388 1.266 30 40 DDEB O=C(NCC#CCN1CCOCC1)NCCCc1ccccc1 75164928 PWJXCRHHKIUAQL-UHFFFAOYSA-N 315.417 1.254 30 40 DDEB N#Cc1cc([N+](=O)[O-])cnc1Nc1cnn(-c2ncccn2)c1 77995987 OAAQUUYEQNDZKR-UHFFFAOYSA-N 308.261 1.581 30 40 DDEB O=C(O)[C@H]1CS[C@H](c2ccccc2O)N1C(=O)CCS 5138967 BSHDUMDXSRLRBI-BXKDBHETSA-N 313.400 1.739 30 40 DDEB CCc1c(C)nc(C)nc1N1CCN(c2nccnc2C#N)CC1 1888855853 RVFNTKHRSIBIPL-UHFFFAOYSA-N 323.404 1.644 30 40 DDEB C/N=C(/NCCc1ccccn1)NCc1ccc2c(c1)OCO2 78808844 DRVZHZOGFNNRFZ-UHFFFAOYSA-N 312.373 1.718 30 40 DDEB Cc1nn(C[C@H](O)COc2ccc(C#N)cc2)c(=O)c(C#N)c1C 27577640 MEUSJONUIRFIDT-AWEZNQCLSA-N 324.340 1.043 30 40 DDEB C/N=C1/S/C(=C/c2ccc(OCC(N)=O)cc2)C(=O)N1C 101696738 WFZLYSLCWWILSS-KTWKVWFASA-N 305.359 1.083 30 40 DDEB COc1ccc([C@H]2N/C(=N\[N+](=O)[O-])NC(C)=C2C(C)=O)cc1 108017196 CDFRRWOYWGDTOY-CYBMUJFWSA-N 304.306 1.340 30 40 DDEB C=C(Cl)COC(=O)c1cc(NS(C)(=O)=O)ccc1O 64154177 PNSUYRYEFUPKJI-UHFFFAOYSA-N 305.739 1.673 30 40 DDEB CN(C(=O)C[C@@H](NC(N)=O)c1cccs1)C1(C#N)CCC1 66322574 BHDCQXHZGYIMIL-SNVBAGLBSA-N 306.391 1.752 30 40 DDEB Cc1nn(C)c(C)c1S(=O)(=O)N(CCC#N)CC(C)(C)C 69350368 VXADNFFKFPLORS-UHFFFAOYSA-N 312.439 1.987 30 40 DDEB N#CC1(NC(=O)CN2CCO[C@@H](c3nccs3)C2)CCCC1 97203696 UZADSRSIKYFBQL-GFCCVEGCSA-N 320.418 1.469 30 40 DDEB Cc1nnc(CN(C)[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)n1C 72489380 RLIIIGILKGGDNT-OAHLLOKOSA-N 324.388 1.233 30 40 DDEB CN(C)c1ccnc(N2CCN(c3cnccc3C#N)CC2)n1 813627632 LCOUYKWUVITUDI-UHFFFAOYSA-N 309.377 1.136 30 40 DDEB N#Cc1ccc(N2C[C@@H]3CCN(c4cccc(C#N)n4)[C@H]3C2)nc1 1889102946 JTYWSYAKXIVARX-HOCLYGCPSA-N 316.368 1.935 30 40 DDEB C=CCNC(=O)C(=O)Nc1c2c(nn1C(C)(C)C)CSC2 5438091 GOFHAYHPSQVHQR-UHFFFAOYSA-N 308.407 1.626 30 40 DDEB CCOC(=O)/C(CN1CCN(c2ccc(F)cc2)CC1)=N\OC 20405031 SRVCVNNQOQHCPE-SDXDJHTJSA-N 323.368 1.513 30 40 DDEB C=CCNC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O 1808078 JZYXFNBSHNZIOV-AWEZNQCLSA-N 300.358 2.000 30 40 DDEB CCCN(CC(=O)OCC)S(=O)(=O)c1cccc(C#N)c1 38021448 TUPMWMWPGDCMRJ-UHFFFAOYSA-N 310.375 1.522 30 40 DDEB CN(CCn1cccn1)S(=O)(=O)c1cccc(Cl)c1C#N 71905323 ZBPOKCAZLQVTLD-UHFFFAOYSA-N 324.793 1.729 30 40 DDEB N=C(N/N=C/c1c(Cl)ccc([N+](=O)[O-])c1Cl)N[N+](=O)[O-] 408730811 HYNSVSMEBCGZMS-KGVSQERTSA-N 321.080 1.541 30 40 DDEB C=CCOC[C@H]1CN(S(=O)(=O)C2CC2)Cc2ccnn2C1 2055713182 AOKQGERPFUCSJZ-LBPRGKRZSA-N 311.407 1.010 30 40 DDEB O=C(NCC#Cc1ccccc1)C1CCN(c2ncccn2)CC1 56329062 WAZDFDSVDBNJMF-UHFFFAOYSA-N 320.396 1.861 30 40 DDEB CCN(CC)C[C@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1 4722210 HJORXTHPGVRDBO-ODYDIQAQSA-N 310.310 1.684 30 40 DDEB C/N=C(/N[C@@H]1CCN(Cc2cc(OC)cc(OC)c2)C1)N(C)C 97021831 GIXKWEQWWHVYFK-CQSZACIVSA-N 320.437 1.415 30 40 DDEB C#CCNC(=O)C(=O)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1 72291023 HSQIJMJBNTZHKR-UHFFFAOYSA-N 309.329 1.037 30 40 DDEB C#CCN1CCC[C@H]1COC(=O)CSC[C@@H]1CCCCO1 65523073 ZCOAHZNEZPALRC-GJZGRUSLSA-N 311.447 1.930 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3Cl)[C@]12C#N 5558217 QMTMZPSANILMRC-XBFCOCLRSA-N 316.748 1.775 30 40 DDEB CCN1/C(=C(/C)NC(C)=O)C(=O)c2ccccc2S1(=O)=O 9305817 ULDDKFHAYCLTIA-LCYFTJDESA-N 308.359 1.261 30 40 DDEB CN1CCC(C#N)(NC(=O)[C@@H]2Cc3cc(F)ccc3O2)CC1 96419271 OXKIAMBKNJNHKM-AWEZNQCLSA-N 303.337 1.233 30 40 DDEB C[C@H](N[C@H]1CCN(S(C)(=O)=O)C[C@@H]1C)c1ccc(C#N)cc1 76057187 YBKNYUMIVUXZMD-XEZPLFJOSA-N 321.446 1.879 30 40 DDEB C=CCNS(=O)(=O)c1ccc(NCC(C)C)c(C(=O)O)c1 217567311 COOIAWUFCFQCOO-UHFFFAOYSA-N 312.391 1.917 30 40 DDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)C(=O)O 218371768 ZEBIXMOSITZGEQ-DMDPSCGWSA-N 313.762 1.835 30 40 DDEB C=CCNC(=O)N1CCN(c2ncnc(C3CC3)c2F)CC1 1888849721 VDRFWIWTOOZYOV-UHFFFAOYSA-N 305.357 1.511 30 40 DDEB N#Cc1cccnc1N1CCN(CC(=O)Nc2ccccc2)CC1 24240298 KNNZBHGITINDLP-UHFFFAOYSA-N 321.384 1.714 30 40 DDEB C#CCN(Cc1ccc(C)cc1)C(=O)NCCCNC(C)=O 58289723 VCLAEBXBYBMLMA-UHFFFAOYSA-N 301.390 1.666 30 40 DDEB CC(=O)N(Cc1nnc(C2CC2)n1C)[C@H]1CCN(CCC#N)C1 89930382 NBCYECTZKCXFRX-AWEZNQCLSA-N 316.409 1.029 30 40 DDEB CCN1C[C@@H](NS(=O)(=O)Cc2cccc(C#N)c2)[C@H](C)C1 76058624 LFQGHGLJGNLDIP-IUODEOHRSA-N 307.419 1.318 30 40 DDEB CCCCOc1ccc(/C=N/N=C(\N)c2nonc2N)cc1 4673244 OWBKNYFEWALGLF-RQZCQDPDSA-N 302.338 1.570 30 40 DDEB CCN(CC)C(=O)[C@H]1CSCN1C(=O)C#Cc1ccccc1 80611396 PSCSEZUUDCPUEO-OAHLLOKOSA-N 316.426 1.808 30 40 DDEB COC(=O)c1ccc(CN2CCN([C@H](C#N)C(C)C)CC2)o1 71897202 NFFRBGOPOWGZHY-CQSZACIVSA-N 305.378 1.732 30 40 DDEB C[C@H]1CC[C@@H](CO)CN1CCS(=O)(=O)c1cccc(C#N)c1 95436524 FRVFQLZZVHCJQZ-DZGCQCFKSA-N 322.430 1.425 30 40 DDEB CCOc1cc2c(C#N)c(N(CC)CC)nc(N)c2c(N)n1 19791572 NEAGJPYIFSKWQO-UHFFFAOYSA-N 300.366 1.911 30 40 DDEB CC1(C)OB(c2cnc(N3CCC(F)(F)C3)nc2)OC1(C)C 169747343 RYPCJFRNZKFPKH-UHFFFAOYSA-N 311.141 1.621 30 40 DDEB N#Cc1cccc(S(=O)(=O)N(C[C@H]2CCOC2)C2CC2)c1 32469184 JHLVEYUCWGKZTE-CYBMUJFWSA-N 306.387 1.748 30 40 DDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@@H]1c1cccc([N+](=O)[O-])c1 102541420 PNISTIMCVVZGHZ-SRXBQZRASA-N 320.301 1.526 30 40 DDEB CCOc1ccc(O)c(/C=N/CCCNS(C)(=O)=O)c1 44656532 ITASISHVOSVIRS-GXDHUFHOSA-N 300.380 1.149 30 40 DDEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc[nH]1 58157819 UAGXUUNKWASGCH-OVCLIPMQSA-N 323.334 1.406 30 40 DDEB COC[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 65554740 FYFWDEMAOHKXJD-GFCCVEGCSA-N 304.350 1.623 30 40 DDEB CN(C)C(=O)CCCS(=O)(=O)c1ccc(C#N)cc1Cl 97021342 YBLCXMLVIWFJSQ-UHFFFAOYSA-N 314.794 1.854 30 40 DDEB COc1cc(C#N)ccc1OCC(=O)N1CCN(C)C[C@H]1C 89938030 CFKNRNAFKKXZDG-GFCCVEGCSA-N 303.362 1.108 30 40 DDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccccc1O 408918429 KJCWSBVANYKPGB-UNXFNURESA-N 308.337 1.779 30 40 DDEB CN(C)C(=O)CN/C(=N/C[C@@H]1CCCCO1)N1CCC(C)(C)C1 97377130 DTOLLLOVTXMCEF-AWEZNQCLSA-N 324.469 1.321 30 40 DDEB C=CCNC(=S)N/N=C/c1c(O)c2cc(C)ccc2[nH]c1=O 6382683 HSOUUBLOFUWWEB-CAOOACKPSA-N 316.386 1.526 30 40 DDEB Cc1oc(NC(=O)CSc2nnc(N)s2)c(C#N)c1C 8334213 FQHDJFRDXRPWKO-UHFFFAOYSA-N 309.376 1.933 30 40 DDEB Nc1ccc2nc3c(nc2c1)/C(=N\O)c1ccccc1/C3=N/O 78549611 KZHKVPLYLLXPSU-NMGXZBPKSA-N 305.297 1.979 30 40 DDEB Nc1nnnn1/N=C/c1ccccc1OCc1ccc(F)cc1 6528543 RLJOBUGEEXGFIP-GIJQJNRQSA-N 312.308 1.856 30 40 DDEB CC(C)CN1[C@H]2COC[C@H]1CN(C(=O)c1cccc(C#N)c1)C2 101844383 WLYJHWGRNKOVRA-IAGOWNOFSA-N 313.401 1.739 30 40 DDEB C=CCN(CC=C)[C@H](CNc1ccc2nnnn2n1)C(C)C 12760529 JTRCRNQTGYVJKP-CYBMUJFWSA-N 301.398 1.630 30 40 DDEB Cc1n[nH]c(=S)n1/N=C/c1cc([N+](=O)[O-])cc2c1OCOC2 15544416 CBMMADGETFSCSQ-YIXHJXPBSA-N 321.318 1.906 30 40 DDEB CC(=O)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 409354109 YESWYDGVUDFPAG-UHFFFAOYSA-N 323.308 1.910 30 40 DDEB CC(C)c1n[nH]c([C@@H]2CN(C[C@H](C#N)CCC#N)CCO2)n1 84630883 QNJXXWXPIYAACV-STQMWFEESA-N 302.382 1.745 30 40 DDEB CC1CCC(N(C)C(=O)C[n+]2ccc3c(c2)NCCN3C)CC1 95460152 HRCHFDURXAAYLH-UHFFFAOYSA-N 317.457 1.873 30 40 DDEB C=CCN1CC[C@H](Sc2ncc(C(=O)OCC)c(N)n2)C1=O 225569990 RHLINXUXSFLFIE-JTQLQIEISA-N 322.390 1.115 30 40 DDEB COc1ncnc2c1CCN(C(=O)C1(C#N)CCCC1)CC2 585110492 LITOSRMDLXNFEQ-UHFFFAOYSA-N 300.362 1.496 30 40 DDEB C=C(Br)CN1CCN([C@@H]2CCCN(C)C2)CC1 95431981 SFDARWAQNAOVKN-CYBMUJFWSA-N 302.260 1.607 30 40 DDEB COCCCNC(=O)C1CCN(c2nc(C)ccc2C#N)CC1 160759013 BLVQREXJSMCSIB-UHFFFAOYSA-N 316.405 1.631 30 40 DDEB C=CCNC(=O)C(=O)N1CCN(c2cccc(Cl)c2)CC1 10325812 QGLVDURQHJVKPF-UHFFFAOYSA-N 307.781 1.291 30 40 DDEB COc1cc(N/C(N)=N/c2nc(C)cc(=O)[nH]2)cc(OC)c1 20064247 WWKUAHXEMNCLEF-UHFFFAOYSA-N 303.322 1.154 30 40 DDEB N#Cc1nc(-c2cccs2)oc1N[C@H]1CCS(=O)(=O)C1 27562445 KHDAPIOADZGFQG-QMMMGPOBSA-N 309.372 1.874 30 40 DDEB Cc1ccc(O[C@H]2CCN(C(=O)c3cccc(C#N)c3)C2)nn1 225425717 OXUIULISUDQNHW-HNNXBMFYSA-N 308.341 1.950 30 40 DDEB N#Cc1cccnc1N1CCCN(C(=O)C[C@@H]2CCCO2)CC1 55742044 URQMUYYZZPEANH-HNNXBMFYSA-N 314.389 1.561 30 40 DDEB C=CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2)o1 3515826 KTJWLRZDTGGPOE-UHFFFAOYSA-N 318.358 1.841 30 40 DDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1ccccc1)CCO2 107720789 AAFNACDCACMWOX-BZUAXINKSA-N 323.414 1.810 30 40 DDEB C/N=C1/S[C@H](CC(=O)Nc2ccccc2OC)C(=O)N1C 100865909 BQLMIXRGGPNMEV-BFWGRDPESA-N 307.375 1.583 30 40 DDEB C=CCN1C(=O)CS/C1=N\S(=O)(=O)c1cccs1 11859819 HJMQXHRKKRWVRC-KHPPLWFESA-N 302.402 1.554 30 40 DDEB N#Cc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1 2626861 LVCZTRGECBQUTE-UHFFFAOYSA-N 320.312 1.551 30 40 DDEB CS(=O)(=O)CCn1ccc(NCc2cc(C#N)cs2)n1 95427580 HIKDUFKVYVOTGR-UHFFFAOYSA-N 310.404 1.473 30 40 DDEB Cc1cc(C)n(C2CN(CC(=O)N[C@](C)(C#N)C3CC3)C2)n1 70040031 UGUSTAVPDXXICH-MRXNPFEDSA-N 301.394 1.165 30 40 DDEB C=CCNC(=O)COC(=O)c1snc(-c2ccccc2)c1N 72296032 HBOWXQIXGPOMRG-UHFFFAOYSA-N 317.370 1.851 30 40 DDEB Cc1n[nH]c([C@@H]2CN(CCOc3cccc(C#N)c3)CCO2)n1 76048470 SDAKPXYKFVNPTL-HNNXBMFYSA-N 313.361 1.437 30 40 DDEB COC(=O)c1cc(C#N)cc(I)c1O 81213603 FGMFBRLHPGSMEG-UHFFFAOYSA-N 303.055 1.655 30 40 DDEB N#Cc1ccnc(OCC2CCN(c3nccnc3C#N)CC2)c1 1888844455 IVHISMMQMMSWAK-UHFFFAOYSA-N 320.356 1.910 30 40 DDEB N#CC1(C(=O)N2CCc3nc(C(N)=O)sc3CC2)CCCC1 1565554098 KAYZBNLIHNMVKX-UHFFFAOYSA-N 318.402 1.253 30 40 DDEB COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)O)CC(=O)N2C)cc1 12417094 DNWGAQNZOYSHQO-ZEIZSXSISA-N 322.342 1.509 30 40 DDEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)[C@H]2CCCO2)CC1 48343714 ANHJDMKHAHUQLX-CYBMUJFWSA-N 316.361 1.251 30 40 DDEB COCC/N=C(/N)NCc1ccnc(OC2CCCCC2)c1 65594733 ASAVOLYLFXIKIP-UHFFFAOYSA-N 306.410 1.844 30 40 DDEB C[C@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 6602501 CHQNGKMQQLDZFJ-KWQFWETISA-N 303.274 1.604 30 40 DDEB COc1ccc(CN2C[C@H](C(=O)N(C)CC#N)CC2=O)cc1 69452661 CJSQWOWLYBWZEW-CYBMUJFWSA-N 301.346 1.026 30 40 DDEB O=C(O)[C@@H](Cc1c[nH]cn1)/N=C/c1cc([N+](=O)[O-])ccc1O 35183119 VZWACGKPJOYQRU-WFWRNDJQSA-N 304.262 1.138 30 40 DDEB C=CCNC(=O)c1ccc(N2CCN(c3ccncc3)CC2)nc1 79029387 VGBCFIMFWADUML-UHFFFAOYSA-N 323.400 1.719 30 40 DDEB C=CCCS(=O)(=O)NCc1ccc(C)nc1N1CCCC1 96500597 PSAOGIFUWXGOTF-UHFFFAOYSA-N 309.435 1.986 30 40 DDEB C[C@H]1CCCN(/C(N)=N/C[C@@H]2CCCN(c3ncccn3)C2)C1 93887798 RAFDEZKGQYCKBW-GJZGRUSLSA-N 316.453 1.740 30 40 DDEB CN(C)C(=O)c1nn(C)c2c1CN(C(=O)C1(C#N)CCCC1)C2 1565551450 NMGUPGSPZUKNCQ-UHFFFAOYSA-N 315.377 1.048 30 40 DDEB C[C@H](C(=O)N(C)C)N1CCCN(Cc2ccc(C#N)cc2)CC1 40039564 OIEIRWWWPANEJY-OAHLLOKOSA-N 314.433 1.543 30 40 DDEB Cc1nn(Cc2cc(=O)n3cccc(C)c3n2)c(=O)c(C#N)c1C 31756594 BZCAOEIBGAHLDB-UHFFFAOYSA-N 321.340 1.096 30 40 DDEB Fc1cccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c1 4364779 NDAPSSVOIVJURB-VXLYETTFSA-N 301.325 1.898 30 40 DDEB C#CCN1CCN(C(=O)NCc2cccc(NC(C)C)c2)CC1 89906580 DLZJPZDWHLZWRR-UHFFFAOYSA-N 314.433 1.967 30 40 DDEB C[C@@H]1CN(c2nccnc2C#N)CCN1Cc1nccs1 135144811 CBZQWAISWYCPNV-LLVKDONJSA-N 300.391 1.515 30 40 DDEB N#Cc1cccnc1N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 95433682 JTKZFOJVJPXMOY-GFCCVEGCSA-N 310.317 1.947 30 40 DDEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1ccnnc1)C2 96039643 ADSGCXOHBUNGIC-DOTOQJQBSA-N 317.389 1.691 30 40 DDEB Cc1cccc(NC2CCN(S(=O)(=O)CCCC#N)CC2)n1 96421254 XLOVTQIMICIZHZ-UHFFFAOYSA-N 322.434 1.900 30 40 DDEB Cc1nnc(CN2CCN(Cc3ccc(C#N)cc3)CC2)n1C 40539836 KFRHJCDVNDFFQC-UHFFFAOYSA-N 310.405 1.313 30 40 DDEB Cc1ccc(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)cn1 22474268 SCJGEIXYDBRQLA-MLGOLLRUSA-N 303.362 1.990 30 40 DDEB C=CCNC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 4983154 LZBSVNQFWRUGKI-UHFFFAOYSA-N 316.810 1.717 30 40 DDEB CC(C)CNC(=O)CN1CCN(Cc2ccccc2C#N)CC1 23466957 LPJLRNIAJVPAPP-UHFFFAOYSA-N 314.433 1.448 30 40 DDEB C=CCSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 36383826 PKNARYFJXQXRHL-UHFFFAOYSA-N 313.448 1.296 30 40 DDEB Cc1ccn2c(=O)cc(CO/N=C(\N)c3ccccc3)nc2c1 28775003 FPSYZFCKUQYFPX-UHFFFAOYSA-N 308.341 1.840 30 40 DDEB C=CCn1nnnc1SCC(=O)N1CCc2ccccc2C1 52895324 UEHFRTHFOQTMNG-UHFFFAOYSA-N 315.402 1.536 30 40 DDEB CS(=O)(=O)/N=C(\O)[C@@H]1CCCN1C(=O)c1cccs1 48478917 UPQAJYMELGPPDD-QMMMGPOBSA-N 302.377 1.269 30 40 DDEB Cc1ccccc1-c1nnn(CC(=O)NC2(C#N)CCCCC2)n1 8428353 UMNOAAXKQOIEFA-UHFFFAOYSA-N 324.388 1.991 30 40 DDEB N#Cc1ccccc1CSCCNC(=O)c1ccc(=O)[nH]n1 8724416 QGPRHLSCDNTYHP-UHFFFAOYSA-N 314.370 1.305 30 40 DDEB Cc1cc(S(=O)(=O)/N=C(\O)c2c(C)nn(C)c2C)c(C)o1 97035248 VAMLUNXFYGLYDG-UHFFFAOYSA-N 311.363 1.940 30 40 DDEB CC/N=C(/NCCc1ccn(C(C)C)n1)NCc1nccn1C 95963029 QJTHBLLZUKKDJR-UHFFFAOYSA-N 317.441 1.495 30 40 DDEB O=C(NCC#CCN1CCOCC1)Nc1cccc(Cl)c1 75164896 HLAVOZDSMWUHEG-UHFFFAOYSA-N 307.781 1.797 30 40 DDEB Cc1cc(C#N)ccc1C(=O)NC[C@@H]1CCCCN1CCO 331296957 CXIDGHUGWCIFEJ-HNNXBMFYSA-N 301.390 1.443 30 40 DDEB CN1CCN(c2cc3c(cc2F)c(=O)c(C#N)cn3C)CC1 85346159 QEAAEKDEOHANRE-UHFFFAOYSA-N 300.337 1.301 30 40 DDEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1O 107884858 GGDMZZQDJVHGNY-ZLUVHCIYSA-N 312.325 1.542 30 40 DDEB C[C@@](C#N)(NC(=O)CN1CCN(c2ccccc2)CC1)C1CC1 57286387 MJJLRDDBXCOTKQ-SFHVURJKSA-N 312.417 1.617 30 40 DDEB CNC(=O)[C@H]1CC(=O)N=C(N/N=C(/C)c2cccs2)S1 8672386 CJDMJDXOYZCSEE-KIKKFWRUSA-N 310.404 1.196 30 40 DDEB COc1cccc([C@@H](C(C#N)C#N)[C@H]2C(=O)NN=C2C)c1OC 103769535 NXVXLRWAWVIGNJ-UONOGXRCSA-N 312.329 1.573 30 40 DDEB CCN(CC)C[C@H](O)CNC1=CC(=O)c2ccccc2C1=O 101415459 MNHOCGZPHZVFFA-GFCCVEGCSA-N 302.374 1.242 30 40 DDEB Nc1nnnn1/N=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 4181390 MBMXWDHGHRXCPM-OQLLNIDSSA-N 316.325 1.036 30 40 DDEB C=CCn1nnnc1S[C@H]1CCN(c2ccccc2F)C1=O 71899880 GNZNAASCFIVGPH-LBPRGKRZSA-N 319.365 1.896 30 40 DDEB C[C@@H](Oc1ccccc1C#N)C(=O)NCC(=O)Nc1ccccn1 83967258 LUWMYMOPLZMVLY-GFCCVEGCSA-N 324.340 1.475 30 40 DDEB CCCCCCCNC(=O)/C(C#N)=N/Nc1[nH]cnc1[N+](=O)[O-] 8385547 KAMXKAHUMJFRCQ-VCHYOVAHSA-N 321.341 1.696 30 40 DDEB O=[N+]([O-])c1cnn(Cc2ccc(/C=N/n3cnnc3S)o2)c1 17054845 WWWHIUDXGAZUTK-LNKIKWGQSA-N 319.306 1.195 30 40 DDEB N#Cc1ccnc(N2CCC(Cn3ccnn3)CC2)c1[N+](=O)[O-] 95973496 XUBCNTCLXNQWIH-UHFFFAOYSA-N 313.321 1.370 30 40 DDEB Cc1noc(C)c1CN(C)c1ncnc2c1cnn2CCC#N 97199733 WLAQLCAZTXDAET-UHFFFAOYSA-N 311.349 1.981 30 40 DDEB C[C@@H](CC#N)N(C)S(=O)(=O)c1cnn(C2CCOCC2)c1 95432598 LQNYRQAZLZGSNT-NSHDSACASA-N 312.395 1.157 30 40 DDEB C=CCNC(=O)[C@H](C)OC(=O)c1cccc(C2OCCO2)c1 95444013 OMNFLIPSBJYZBI-NSHDSACASA-N 305.330 1.580 30 40 DDEB C/N=C(\NCC(C)C)NC[C@@H](O)c1cc(OC)ccc1OC 73267891 LZNSEBLFOSNWRH-CQSZACIVSA-N 309.410 1.558 30 40 DDEB C#CCCN1CCN(Cc2ccnc(-c3cccnc3)n2)CC1 22917058 YCMNCXWOMHWCDT-UHFFFAOYSA-N 307.401 1.680 30 40 DDEB N/C(=N/Cc1ccnc(O[C@H]2CCOC2)c1)N1CCCCCC1 97230347 KVEJIZUIVFMZID-HNNXBMFYSA-N 318.421 1.940 30 40 DDEB COCCN/C(=N/[C@H](C)[C@@H]1CCCO1)NCCc1ccccn1 75583074 ZXJFWRABOKRIJI-ZBFHGGJFSA-N 320.437 1.373 30 40 DDEB COc1cc(NC=C2C(=O)OC(C)(C)OC2=O)ccc1C#N 117439388 XVCOENUAHBXQLT-UHFFFAOYSA-N 302.286 1.699 30 40 DDEB C=CC/N=C1\S[C@@H](C)C(=O)N1S(=O)(=O)c1ccccc1 13152697 PJJITABFDXOZBX-DZOVYVGFSA-N 310.400 1.881 30 40 DDEB COc1cccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)c1O 16777010 LBWMZXGCTABVEF-LZYBPNLTSA-N 317.349 1.623 30 40 DDEB COc1cc(/C=N/n2c(C)nnc2S)ccc1OCC#N 8227886 UAOACSJKYRZOTF-OVCLIPMQSA-N 303.347 1.668 30 40 DDEB C=CCn1ccn(-c2ccc(Br)cc2)c(=O)c1=O 22726107 LRHONETWRGUJDH-UHFFFAOYSA-N 307.147 1.948 30 40 DDEB COc1cccc([C@H]2CC(=O)C=C(NN3CCOCC3)C2)c1 117894 QDTNKSOCHLXVCE-CQSZACIVSA-N 302.374 1.862 30 40 DDEB CCC(C)(C)NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 32904838 HDLMEODMKVNUPS-UHFFFAOYSA-N 323.418 1.797 30 40 DDEB CCn1c(S)nc2cc(C(=O)N[C@H](C)CC#N)ccc2c1=O 103469577 FSHHGBPZKGUCPB-SECBINFHSA-N 316.386 1.737 30 40 DDEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C 5156933 RGVIGJYXPRYZRZ-PMNAPUGNSA-N 324.427 1.616 30 40 DDEB C=CCn1c(C)cc(C(=O)CN(C)CC(=O)NC(C)C)c1C 15519888 DXOKQMDOYGCAMO-UHFFFAOYSA-N 305.422 1.930 30 40 DDEB COc1ccc(C#N)cc1NC(=O)NCCNc1ncccn1 69772637 BRUIZTZUBTYYNV-UHFFFAOYSA-N 312.333 1.590 30 40 DDEB C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccco2)cc1 9953870 BWRGKOKLEZHEDC-UHFFFAOYSA-N 318.354 1.121 30 40 DDEB COc1ccc(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)cc1F 25524006 DQFZUVPYITZITJ-GQCTYLIASA-N 318.304 1.128 30 40 DDEB C=CCN1C(=O)N/C(=C/c2cc(C)n(CCOC)c2C)C1=O 409129057 JVYOWXKEMYUXHQ-GXDHUFHOSA-N 303.362 1.830 30 40 DDEB N=C(N/N=C/c1cccs1)c1nc2ccccc2[n+]([O-])c1N 35183068 OBSMSRAMXMHHGH-CAOOACKPSA-N 312.358 1.461 30 40 DDEB C[C@H]1CCNC(=O)[C@H]1NC(=O)NCc1cc(C#N)ccc1F 193888358 CZSBVZLPGRBKRT-ZANVPECISA-N 304.325 1.021 30 40 DDEB N#C[C@@]1(CO)COCCN1Cc1ccc(Br)cc1 247744548 OXAXWBXQZSXSAO-CYBMUJFWSA-N 311.179 1.536 30 40 DDEB N#Cc1nc(N2CCC[C@H]2CN2CCOCC2)ccc1Cl 160399612 UYGVDRSWISTUQB-LBPRGKRZSA-N 306.797 1.908 30 40 DDEB C=C(C)CN(CC)C(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 102401441 CXQWTNUJHXFXJV-MELADBBJSA-N 306.406 1.975 30 40 DDEB Cn1c(C2=C(N)N(C[C@H]3CCCO3)CC2=O)nc2ccccc21 36077518 DEERKGMJVMCVBN-LLVKDONJSA-N 312.373 1.264 30 40 DDEB N#C[C@H]1COCCN1S(=O)(=O)Cc1ccc(F)c(Cl)c1 95439747 LLHCOBWRRDWTLK-JTQLQIEISA-N 318.757 1.533 30 40 DDEB CC(C)n1ccc(CNC(=O)C#Cc2ccc3c(c2)OCO3)n1 95416980 SFGMSTVDBSHDPI-UHFFFAOYSA-N 311.341 1.861 30 40 DDEB O=C(NCC#Cc1ccccc1)[C@H]1CCCN(C(=O)C2CC2)C1 48775006 HAJMDLSJXGHRPV-KRWDZBQOSA-N 310.397 1.803 30 40 DDEB Cc1ccn(-c2ccc(NCCNc3ncccc3C#N)nn2)n1 84248017 HGRCJGPVSHVZSB-UHFFFAOYSA-N 320.360 1.761 30 40 DDEB C=CCN(C(=O)c1ncoc1C(C)C)[C@H]1CCS(=O)(=O)C1 76017937 LZPLAMHLKNEZQM-NSHDSACASA-N 312.391 1.613 30 40 DDEB CS(=O)(=O)[C@H](CO)/C(=N/O)c1ccc(-c2ccccc2)cc1 96524636 BJMWMKIPWPBRJL-XNSRXUQDSA-N 319.382 1.937 30 40 DDEB CCn1c(S[C@H](C)C#N)nc2cc(S(N)(=O)=O)ccc21 5083735 PMGKWJZVULZCPY-MRVPVSSYSA-N 310.404 1.708 30 40 DDEB N#C[C@]12C(N)=N[C@@]3(OCCS3)[C@]1(C#N)[C@@H]2Cc1ccccc1 100215659 YIISYQKFFXJCTR-SLBVQIDZSA-N 310.382 1.667 30 40 DDEB CCN=c1nc(N2CCN(c3ccnc(C#N)c3)CC2)cc(C)[nH]1 2086884517 DKXJFAGTUVVQMO-UHFFFAOYSA-N 323.404 1.232 30 40 DDEB CCOC(=O)[C@@H]1CCCN([C@H](C)C(=O)N[C@](C)(C#N)C(C)C)C1 105927726 WRCARBYSLSPLSS-CKEIUWERSA-N 323.437 1.704 30 40 DDEB C[C@H]1CN(S(=O)(=O)N[C@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1 106064818 MWKHOFPIPHDWNC-FRRDWIJNSA-N 323.418 1.563 30 40 DDEB Cn1cnc(S(=O)(=O)NCc2cccc(C#N)c2)c1Cl 37987921 CIDBJQGTXAVMIS-UHFFFAOYSA-N 310.766 1.424 30 40 DDEB CC(C)(C)OC(=O)N1CCN(c2nc(C#N)ccc2N)CC1 64864659 LDOVTQNFECEOOT-UHFFFAOYSA-N 303.366 1.593 30 40 DDEB N#Cc1ccc(S(=O)(=O)Nc2nncs2)c(Cl)c1 96004209 UQIZVYQRLVNUEA-UHFFFAOYSA-N 300.752 1.864 30 40 DDEB N#Cc1ccc(NC(=O)COCC(=O)NCc2ccccn2)cc1 4678144 JYKJYEMXNCADHV-UHFFFAOYSA-N 324.340 1.225 30 40 DDEB CN(C)c1ncnc2c1CN(CCOc1ccccc1C#N)CC2 97201923 KWNAWWLJYSUDAY-UHFFFAOYSA-N 323.400 1.851 30 40 DDEB N#Cc1ccc(F)c(CNC(=O)N[C@H]2CCN(CC3CC3)C2)c1 96440563 CDIMQUDKYKMEAE-HNNXBMFYSA-N 316.380 1.981 30 40 DDEB CC(C)c1noc(N2CCC(COS(C)(=O)=O)CC2)n1 91297356 QJWSXYVTYPMVON-UHFFFAOYSA-N 303.384 1.386 30 40 DDEB CC(=O)/C(=C/N1CCNC1=S)C(=O)Nc1ccc(Cl)cc1 5601687 WBCGPSWLIPQBGB-WQLSENKSSA-N 323.805 1.942 30 40 DDEB C/C(=N\N=C1CCCCC1)c1nnn(-c2nonc2N)c1C 61969 NSKLLYIWVWSBHI-OVCLIPMQSA-N 302.342 1.670 30 40 DDEB CN(Cc1cccc(C#N)c1)Cc1nc2c(cnn2C)c(=O)[nH]1 52827600 FDVGJCUGJGLWOB-UHFFFAOYSA-N 308.345 1.160 30 40 DDEB C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1 20503924 KUDMWTFYUBEIPE-HRCADAONSA-N 315.417 1.285 30 40 DDEB biogenic,in-vitro CC1=CC(=O)/C(=C\NC(=S)NCCc2ccccc2)C(=O)O1 104300932 YKTQEPQNCGKFHI-JLHYYAGUSA-N 316.382 1.607 30 40 DDEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1N 4207228 KGVHOEBJTOEYQH-UHFFFAOYSA-N 306.778 1.849 30 40 DDEB CN(CC(=O)N[C@](C)(C#N)C1CC1)C[C@H](O)c1ccc(F)cc1 96408991 LYRDZFCIOAIPSI-DOTOQJQBSA-N 319.380 1.599 30 40 DDEB C#CCNC(=O)N[C@@H]1CCN(c2ccccc2OC(F)F)C1 96408727 PWHNBXHAMSUMFU-LLVKDONJSA-N 309.316 1.799 30 40 DDEB C[C@]12CCC(=O)N1[C@H](C(=O)Nc1cccc(C#N)c1)CS2 7265422 JANRZZUIGKBFJP-WFASDCNBSA-N 301.371 1.951 30 40 DDEB CCn1nnc2cc(C(=O)N[C@]3(C#N)CCSC3)ccc21 71957034 BEGSASLNCLIYJS-AWEZNQCLSA-N 301.375 1.580 30 40 DDEB N#Cc1cn(CC(=O)NCC(F)(F)F)c2ccccc2c1=O 69977334 KTFQAJBICAZFGM-UHFFFAOYSA-N 309.247 1.552 30 40 DDEB C#CCN(C(=O)N[C@@H](C)CN1CCN(C)CC1)C1CCCC1 97014186 IPOVRXRZIMZMDT-HNNXBMFYSA-N 306.454 1.210 30 40 DDEB CNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccnn2C)cc1 72295207 LBFBCDSBTYGKBU-VMPITWQZSA-N 305.359 1.224 30 40 DDEB C[C@@H](C(=O)[C@@H](C#N)C(=O)Nc1ccccn1)N1CCCCCC1 123952636 ABKPNHQZTRHZCB-UONOGXRCSA-N 314.389 1.993 30 40 DDEB CCN(CC)C(=O)c1ccncc1B1OC(C)(C)C(C)(C)O1 196221154 FELXTXAXEOVLTC-UHFFFAOYSA-N 304.199 1.863 30 40 DDEB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1(C#N)CC1 225992362 JGTSKWAFYLTFTM-UHFFFAOYSA-N 307.375 1.488 30 40 DDEB N#Cc1ccnc(N2CCC(NS(=O)(=O)C3CC3)CC2)c1 1889101185 KRTAEQXZWUOIIE-UHFFFAOYSA-N 306.391 1.004 30 40 DDEB C[C@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CCO1 40485402 GXPBDERDIJIWTM-ZDUSSCGKSA-N 314.389 1.417 30 40 DDEB C=CCNC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(OC)cc1 52714449 BAXYBIBSXRXEKP-HNNXBMFYSA-N 317.389 1.400 30 40 DDEB CC[C@@]1(C)NC(=O)N(CC(=O)OCc2cccc(C#N)c2)C1=O 24165958 NPTBSZZURYNWDI-MRXNPFEDSA-N 315.329 1.322 30 40 DDEB Cn1ccnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 4865290 JUEHCDGWUHMGSR-UHFFFAOYSA-N 317.330 1.931 30 40 DDEB CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H](C)O1 4991335 BUNJOGJAVQTICZ-ZRJCITRHSA-N 316.375 1.211 30 40 DDEB C=CCNC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)CC 20448861 WDIQOPQZCWGYSL-LLVKDONJSA-N 308.403 1.703 30 40 DDEB Cn1ccnc1C(=O)c1ccc(-n2cnc(C#N)n2)c([N+](=O)[O-])c1 71899441 GMWPVUKYZZZOSF-UHFFFAOYSA-N 323.272 1.012 30 40 DDEB CCO[C@@H]1C[C@H](N/C(=N\C)NCc2ncnn2C)C1(CC)CC 95974075 JFFVNGOPKWVADO-QWHCGFSZSA-N 322.457 1.464 30 40 DDEB C=CCN1CCN(S(=O)(=O)c2ccccc2Cl)CC1 72577143 OBULJQNPPMDQIG-UHFFFAOYSA-N 300.811 1.832 30 40 DDEB C=CCN1CC[C@]2(CCCN(C(=O)c3cnn(C)c3)C2)C1=O 96224080 BBGQGXDVUUVGBP-INIZCTEOSA-N 302.378 1.061 30 40 DDEB Cc1ccc(N2CCCC2=O)cc1S(=O)(=O)N(C)CCC#N 19625151 XPQINLBLVMNNDW-UHFFFAOYSA-N 321.402 1.656 30 40 DDEB N#Cc1ccc(N2CCC[C@H](C(=O)N3CCOCC3)C2)nc1 40486160 WCFRVVLXBDXZEF-AWEZNQCLSA-N 300.362 1.028 30 40 DDEB CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1 4623681 KRLZOMMOZKVUAU-AWEZNQCLSA-N 301.342 1.498 30 40 DDEB C=CCNC(=O)NC(=O)COC(=O)c1cc(CC)c(C)s1 10238124 WDKSXCMEVZUMHK-UHFFFAOYSA-N 310.375 1.788 30 40 DDEB CCCCCCCCOS(=O)(=O)[C@H]1CCS(=O)(=O)C1 100839096 YTRXPBJVOMLZLA-LBPRGKRZSA-N 312.453 1.880 30 40 DDEB Cn1ccnc1CN1CCN(Cc2cc(C#N)ccc2F)CC1 69598874 RRPZCWJUCJGCKY-UHFFFAOYSA-N 313.380 1.749 30 40 DDEB C[C@@H]1CN(c2nc3c(cc2C#N)CCCC3)CCS1(=O)=O 97142356 HGOZYOXHGPNAJV-LLVKDONJSA-N 305.403 1.455 30 40 DDEB CC(C)[C@@H](C/N=C(\N)N1CCCCCC1)N1CCN(C)CC1 95966461 VUNPWWXRWJPXND-MRXNPFEDSA-N 309.502 1.449 30 40 DDEB CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)c1cc(C#N)c[nH]1)CC2 95406940 GSZQSTRXHDINOY-ZIAGYGMSSA-N 303.362 1.278 30 40 DDEB O=C1N=C(O)/C(=N\Nc2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1 16385325 SFBGKYZNMOVLRV-UHFFFAOYSA-N 311.641 1.222 30 40 DDEB CS(=O)(=O)N1CCC(C(=O)Nc2sccc2C#N)CC1 13704933 NVUQWISRKNVOBF-UHFFFAOYSA-N 313.404 1.230 30 40 DDEB Cc1cc(C)nc(N2C[C@@H]3CN(c4ncccc4C#N)C[C@H]3C2)n1 2086850302 QSDNOVDDZNHOJF-HOTGVXAUSA-N 320.400 1.933 30 40 DDEB Cc1cc(Br)ccc1NC(=O)CNC(=O)CC#N 2617555 VWXFSGXHSNPKNO-UHFFFAOYSA-N 310.151 1.726 30 40 DDEB CCOC(=O)c1[nH]c2ccccc2c1-n1cc(C#N)c(=O)[nH]c1=O 1400597 WSIDZYFVUJJSFF-UHFFFAOYSA-N 324.296 1.055 30 40 DDEB O=C1O[C@@H](CN2CCCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1 4722197 YENFAGOBPRLWCF-IYVNWDGISA-N 322.321 1.828 30 40 DDEB N#C[C@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 100029299 SYOKIDBDQMKNDQ-URAALMDYSA-N 303.406 1.174 30 40 DDEB in-man CN(C)CCCN(CCC#N)C(=O)COc1cccc(F)c1 58227179 IQQYEPSHCGRPGJ-UHFFFAOYSA-N 307.369 1.898 30 40 DDEB Cc1cc(C)n(Cc2nnnn2Cc2ccccc2)c(=O)c1C#N 48264749 FGLQHIWQOKNYAW-UHFFFAOYSA-N 320.356 1.420 30 40 DDEB COC(=O)c1sccc1S(=O)(=O)/N=C(\O)CSC 48512562 BFGCLLHLEVSBTE-UHFFFAOYSA-N 309.390 1.543 30 40 DDEB CCCc1cc(=O)[nH]c(N/N=C/c2ccc(C(=O)OC)cc2)n1 3947331 FEYRFYFPDOEGLD-LICLKQGHSA-N 314.345 1.955 30 40 DDEB CCOC(=O)/C=C1\S/C(=N/N=C/c2cccs2)NC1=O 5241958 VJWKTWILSXZVQG-XGLIJBRHSA-N 309.372 1.748 30 40 DDEB Nn1cnnc1N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 5368740 RCKZQUMRCGOJOE-VIZOYTHASA-N 313.277 1.606 30 40 DDEB N#Cc1cc(F)ccc1COc1ccc(C(=O)NCCO)cc1 96411874 IKJIJHPUXNHCSC-UHFFFAOYSA-N 314.316 1.998 30 40 DDEB Cc1cnn(C2CN(CC(=O)Nc3sccc3C#N)C2)c1 69894178 BTORJOLKPRAHLW-UHFFFAOYSA-N 301.375 1.620 30 40 DDEB C[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1cccc(C#N)c1 72300550 NNMKPNOIKJIZSD-DOMZBBRYSA-N 307.419 1.318 30 40 DDEB C=CCOc1ccc(NC(=O)C(=O)NCCCCCO)cc1 408708181 HHTCDVZMSWEQDA-UHFFFAOYSA-N 306.362 1.469 30 40 DDEB N#Cc1cccc(S(=O)(=O)N2CCO[C@@H]3CCCC[C@@H]32)c1 40554290 HUFWUUAIDRXDBY-LSDHHAIUSA-N 306.387 1.890 30 40 DDEB CCOc1ccccc1[C@@H]1[C@@]2(C#N)C(N)=NC3(OCCO3)[C@]12C#N 100157880 GBJINCAZSNAIRT-VNQPRFMTSA-N 324.340 1.274 30 40 DDEB CC[C@H](C)n1ncc2c(C(=O)[C@@H](C#N)C(=O)NC)cc(C)nc21 100684206 NXBNKPUYVJPCMU-CMPLNLGQSA-N 313.361 1.779 30 40 DDEB C=CCNC(=O)NC(=O)CN(C)[C@@H](C)c1ccccc1OC 26333371 DNAWKOPGZNYDJH-LBPRGKRZSA-N 305.378 1.700 30 40 DDEB CC(C)N1CCO[C@H]2CCN(C(=O)c3cccc(C#N)c3)C[C@@H]21 108532170 VTDWRMOWIIWEKE-IRXDYDNUSA-N 313.401 1.882 30 40 DDEB CC(=O)/C(=C\NC(=S)C(N)=S)C(=O)Nc1ccccc1 104305034 WSORKKFJDDYQAF-JXMROGBWSA-N 307.400 1.301 30 40 DDEB N#Cc1ccc(N2CCN(C(=O)C[C@@H]3CCCO3)CC2)nc1 65541980 IPXPERVSJDDSKW-AWEZNQCLSA-N 300.362 1.171 30 40 DDEB CCN(CC)C(=S)SCC(=O)/N=C1/NC(=O)CS1 4702774 WHQUWZIOEGWNMU-UHFFFAOYSA-N 305.450 1.092 30 40 DDEB C=C(Br)CNC(=O)N1CCC(CC(N)=O)CC1 69244025 KYTBSTGKCDHYSL-UHFFFAOYSA-N 304.188 1.192 30 40 DDEB Cc1nc(C)c(C)c(N2CCN(c3cnccc3C#N)CC2)n1 589874440 DLCSEZMDEKNNOD-UHFFFAOYSA-N 308.389 1.995 30 40 DDEB N#Cc1ccc(N2CCN(c3ncnc4c3CCCC4)CC2)cn1 804693915 BIMOMWYPJZNFAZ-UHFFFAOYSA-N 320.400 1.949 30 40 DDEB CC[C@H]1CN(CCOc2ccccc2C#N)CCN1C[C@H](C)O 106929217 NGGCTLXDTKTVLK-RDJZCZTQSA-N 317.433 1.714 30 40 DDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(F)c1 8300614 KTCBVODVCMSTLA-KCQAQPDRSA-N 322.405 1.448 30 40 DDEB biogenic,in-vitro C=CC/N=C(/N)NCCCNc1ccc(C(F)(F)F)cn1 58064514 UNTBCZGBKVTVQE-UHFFFAOYSA-N 301.316 1.993 30 40 DDEB CN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(C#N)c(Cl)c1 44937233 DLAJIEWVUQOXPB-UHFFFAOYSA-N 324.793 1.766 30 40 DDEB N#Cc1cc(Br)ccc1NCCc1n[nH]c(=O)[nH]1 96008489 OKPYNVQGNSJUJI-UHFFFAOYSA-N 308.139 1.387 30 40 DDEB N#Cc1cccc(S(=O)(=O)NC2CCN(C3CC3)CC2)c1 12932488 DOJOQUKFHLATRK-UHFFFAOYSA-N 305.403 1.463 30 40 DDEB N#Cc1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1 20432542 AOTLSYHIAFULIU-UHFFFAOYSA-N 321.384 1.714 30 40 DDEB CN1CCc2c(C#N)c(NCc3ccccn3)n3cnnc3c2C1 13734099 DHOXYVYTJXIBIX-UHFFFAOYSA-N 319.372 1.596 30 40 DDEB CC[C@H]1CN(S(=O)(=O)c2cccc(F)c2C#N)C[C@H](C)O1 96427979 DMTOOTJUFBUSCZ-QWRGUYRKSA-N 312.366 1.885 30 40 DDEB CC[C@H](OC)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 71839238 JMNAMOGNYSVIQG-INIZCTEOSA-N 301.390 1.627 30 40 DDEB C/C(=N/NS(=O)(=O)c1ccccc1)c1cc(O)cc(O)c1 17031310 NCKWTALALCZZHY-GDNBJRDFSA-N 306.343 1.800 30 40 DDEB C[C@H](CC#N)NC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 69841167 SNTBXVNJSZGBBM-SNVBAGLBSA-N 307.375 1.159 30 40 DDEB CCS(=O)(=O)C1(C=O)CCN(C(=O)OC(C)(C)C)CC1 217931728 OVRXBJQYQAQNLC-UHFFFAOYSA-N 305.396 1.390 30 40 DDEB COc1ccc(Br)cc1/C(O)=N/c1nnnn1C 514867 CXYBFJXJLIGDQU-UHFFFAOYSA-N 312.127 1.618 30 40 DDEB N#Cc1cn(C2CC2)c(=O)n(Cc2cc(-c3ccco3)on2)c1=O 40497982 WOWMBFMVXSYSRY-UHFFFAOYSA-N 324.296 1.513 30 40 DDEB Cc1nn(-c2ccccc2)c(O)c1/C=N/[C@H]1CCS(=O)(=O)C1 101331037 OOXZCRKZPWJGQW-RGZVIEDOSA-N 319.386 1.492 30 40 DDEB Cc1c(C(N)=O)sc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1C#N 101519207 VXUWEQZIMYXSAE-RKDXNWHRSA-N 317.370 1.707 30 40 DDEB O=C(/N=C1\NCCS1)[C@H]1CC(=O)N(C2CCCCCC2)C1 78546743 AAGLZDBFJGZSHU-NSHDSACASA-N 309.435 1.777 30 40 DDEB Cc1nn(C)c([C@@H](C#N)c2cccs2)c1S(=O)(=O)N(C)C 1388473 QESIRPQXLIUGSC-JTQLQIEISA-N 324.431 1.696 30 40 DDEB COCCN/C(=N/S(=O)(=O)c1ccccc1)C(F)(F)F 1893149 RORIZAPIFLQJLV-UHFFFAOYSA-N 310.297 1.572 30 40 DDEB C[C@@H](C(=O)N1CCCN(c2ccccc2C#N)CC1)n1cncn1 47138874 CZUCNIDYUJPZIQ-AWEZNQCLSA-N 324.388 1.450 30 40 DDEB COc1ccc(S(=O)(=O)/N=C(\O)CSCC#N)cc1C 49020778 IQRGUWWJAUJYEW-UHFFFAOYSA-N 314.388 1.906 30 40 DDEB N#Cc1ncn(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 69561726 FUNOGQSLYBGLOG-UHFFFAOYSA-N 302.237 1.432 30 40 DDEB N#Cc1ccc(COC(=O)c2cccnc2-n2cncn2)cc1 22834960 ZQPAAQFGYDZVHT-UHFFFAOYSA-N 305.297 1.891 30 40 DDEB O=C(O)[C@H](Cc1c[nH]cn1)/N=C/c1cc([N+](=O)[O-])ccc1O 35183118 VZWACGKPJOYQRU-QZSDQICDSA-N 304.262 1.138 30 40 DDEB C#Cc1cccc(NC(=O)C(=O)NC[C@@](C)(O)CCC(C)C)c1 77929725 BALXVNXBHUATFD-SFHVURJKSA-N 316.401 1.910 30 40 DDEB C=CCN1CCN(C(=O)CCC(=O)O)Cc2ccc(C)nc21 96260865 VJRAGDGGTKNZQF-UHFFFAOYSA-N 303.362 1.589 30 40 DDEB CC(C)CS(=O)(=O)N1CCC(Nc2cc(C#N)ccn2)CC1 283755407 LVXKENRZDGCXQM-UHFFFAOYSA-N 322.434 1.815 30 40 DDEB C=CCNC(=S)Nc1cccc(NC(=O)/C=C\C(=O)O)c1 16737554 MHFLDMUXJRQVEC-SREVYHEPSA-N 305.359 1.738 30 40 DDEB C=CCN1C(=O)/C(=N\[C@@H]2CCS(=O)(=O)C2)c2ccccc21 26687994 YNWINBJWRUGSFE-QSJBWMMGSA-N 304.371 1.195 30 40 DDEB N#Cc1ccc(OCC(=O)OCC(=O)N2CCCCC2)cc1 3239917 RLFOMSSVDUVYFL-UHFFFAOYSA-N 302.330 1.493 30 40 DDEB C=C(C)CN(CC)C(=O)Cn1c(-c2ccccc2)noc1=O 60106935 VZFKSKUAUJGTFW-UHFFFAOYSA-N 301.346 1.928 30 40 DDEB C=CCN1CC(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 4029621 DMIQBPKFYWDIKD-SFHVURJKSA-N 309.369 1.796 30 40 DDEB biogenic N#Cc1ccc(CN2CCC3(CC2)NC(=O)[C@@H]2CCCCN23)cc1 96429885 AOHSPMSSYDKYKC-KRWDZBQOSA-N 324.428 1.835 30 40 DDEB C#CCNC(=O)N1CCC(CCN2C[C@H](C)O[C@H](C)C2)CC1 96455559 GXHCLROZFTXYQG-GASCZTMLSA-N 307.438 1.541 30 40 DDEB Cc1nc2n(n1)C[C@H](NCc1cn3ccccc3c1C#N)CC2 69966804 YBGMOQDXBRSHIB-CQSZACIVSA-N 306.373 1.816 30 40 DDEB CC[C@@H](C)NC(=O)CN1CCN(c2ccc(C#N)cc2)CC1 96998115 NAONNVOZYBQEHS-CQSZACIVSA-N 300.406 1.595 30 40 DDEB COC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc(C#N)nn1 97033936 XUYDWPJXTLTYDQ-UHFFFAOYSA-N 318.283 1.806 30 40 DDEB N#Cc1c[nH]c(C(=O)NC[C@H](CO)Cc2ccccc2F)c1 95407101 VEDVUOPWSLMVIV-GFCCVEGCSA-N 301.321 1.606 30 40 DDEB COc1cc(C=NNc2nc3c(O)ncnc3[nH]2)ccc1O 254317316 JTUNIYDQZQSRSO-UHFFFAOYSA-N 300.278 1.219 30 40 DDEB COc1cc(/C=N/c2cnn(C)c2C(N)=O)cc(OC)c1OC 17054538 GNWBYMUILGCFOY-REZTVBANSA-N 318.333 1.295 30 40 DDEB N#CCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cccnc21 5055074 RLECEBCWJKCHBM-UHFFFAOYSA-N 310.288 1.269 30 40 DDEB Cc1sc(NC(=O)N2CCC(C(N)=O)CC2)c(C#N)c1C 24562898 KRUKSOPZPJXVBQ-UHFFFAOYSA-N 306.391 1.966 30 40 DDEB CSCC[C@@H](NC[C@@](C)(O)C#Cc1ccccc1)C(=O)O 3167823 JPOFLGVHQGUZFX-ZBFHGGJFSA-N 307.415 1.585 30 40 DDEB COc1ccc([C@@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1 4179710 CRBTYCHNJPGQIV-BZUAXINKSA-O 322.344 1.104 30 40 DDEB COc1ccc(C(=O)O[C@@H]2[C@@H]3O[C@@]34CO[C@H]3OCC[C@@H]2[C@H]34)cc1 4293242 HYXZGKILLWBDMB-DUUYBOGCSA-N 318.325 1.381 30 40 DDEB CN1CCN(c2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1 4980897 KESJKKREDHGMPH-UHFFFAOYSA-N 313.317 1.873 30 40 DDEB N#Cc1cccc(/C(O)=N/S(=O)(=O)C[C@@H]2CCCCO2)c1 71892474 MKGKMTGXOACMFO-ZDUSSCGKSA-N 308.359 1.762 30 40 DDEB CC(C)C[C@H](C#N)NC(=O)c1ccc(-n2cnnn2)cc1Cl 69817258 OTFLLOSKOAUPEY-SNVBAGLBSA-N 318.768 1.984 30 40 DDEB Cn1nnc2c(/C(O)=N/C[C@@]3(O)CCCC3(C)C)ccnc21 329478933 CMKGHUKOJUHMSG-HNNXBMFYSA-N 303.366 1.609 30 40 DDEB C[C@@H](C#N)CNC(=O)[C@H](c1cccc(F)c1)N1CCOCC1 96426479 HPYKZKCMRTVLMW-WFASDCNBSA-N 305.353 1.475 30 40 DDEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCOCC1 40510970 HYXBMMHBACLWAP-UHFFFAOYSA-N 313.361 1.009 30 40 DDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3Cl)[C@@]12C#N 101342180 QMTMZPSANILMRC-KWCYVHTRSA-N 316.748 1.775 30 40 DDEB C#CCNC(=O)CNC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 51723093 DYHWFFJGZRZVAI-ZDUSSCGKSA-N 313.401 1.675 30 40 DDEB CCO[C@@H](CCN(C)C)CNC(=O)c1ccc(C#N)c(C)n1 79056940 LGAIHFQZWCZFBC-AWEZNQCLSA-N 304.394 1.348 30 40 DDEB Nc1nnnn1/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl 1499432 UFJJXNZJLDYHGN-KGVSQERTSA-N 302.081 1.353 30 40 DDEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1C 101319066 XDYLEGTYJHUFFV-SCADTSMHSA-N 304.437 1.149 30 40 DDEB N#Cc1ccccc1OCCN1CCN(c2cnccn2)CC1 71821732 HYGDBZKJKIWQRS-UHFFFAOYSA-N 309.373 1.549 30 40 DDEB C/C(O)=N/S(=O)(=O)c1ccc(/N=N/N2CCOCC2)cc1 17720396 SDBNAWOKRQYNRZ-FYWRMAATSA-N 312.351 1.683 30 40 DDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccccn2)[C@H]1SC 62716339 BSWIQNLHIWTUOO-OAHLLOKOSA-N 320.370 1.587 30 40 DDEB Cc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2cccnc2)C1=O 408526590 FEBKLZWECIIPBG-ZDUSSCGKSA-N 322.324 1.992 30 40 DDEB CC1=CC(=O)/C(=C/NC(=S)NCCc2ccccc2)C(=O)O1 17221831 YKTQEPQNCGKFHI-RAXLEYEMSA-N 316.382 1.607 30 40 DDEB Cc1n[nH]c(=S)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 8227767 MWMLKDWTBDMCMJ-UUILKARUSA-N 307.291 1.768 30 40 DDEB N#Cc1c(N)[n+]([O-])c2cc(NC3CCCCC3)c(F)cc2[n+]1[O-] 4745410 CFMVRBKTGSRBDT-UHFFFAOYSA-N 317.324 1.444 30 40 DDEB Cc1[nH]c(=O)nc(SCC(=O)N[C@H](C)c2ccco2)c1C#N 32776414 FJVWGOQHWIOKPT-SECBINFHSA-N 318.358 1.513 30 40 DDEB C[C@@H]1[C@@]2(O)C[C@H](c3ccccc3)C(C#N)(C#N)[C@]1(C#N)C(=O)N2 521448 CDQRUXMHJJPZRU-LPOXYFBYSA-N 306.325 1.172 30 40 DDEB O=C1C=C(N[C@H](CO)[C@H](O)c2ccccc2)c2ccccc2C1=O 104975362 JAFKZWSNOZIZDL-SJLPKXTDSA-N 323.348 1.477 30 40 DDEB C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1 9338618 LCBCNZNXRJDRII-UHFFFAOYSA-N 315.354 1.245 30 40 DDEB Cc1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2O)cc1 17031300 XHIISMDCQDWYAN-DHDCSXOGSA-N 306.343 1.719 30 40 DDEB C#CCNC(=O)c1cn(-c2ccccc2Br)nn1 40506375 OEUPYOHJKUHLGW-UHFFFAOYSA-N 305.135 1.393 30 40 DDEB N#Cc1c(/N=C/C2C(=O)NC(=O)NC2=O)sc2c1CCCC2 101450041 DFQYLUICPUQITH-OMCISZLKSA-N 316.342 1.183 30 40 DDEB N#Cc1ccc(F)c(CN2CCC(N3CCNC3=O)CC2)c1 52215696 PBAGPZBSTKUOLI-UHFFFAOYSA-N 302.353 1.687 30 40 DDEB C=CCNS(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12 2471489 MMAUKFZTQYVEGH-UHFFFAOYSA-N 307.327 1.708 30 40 DDEB COCCOc1ccc(CN/C(N)=N/Cc2ccco2)cn1 58411579 VXOOJNJVLCXMGZ-UHFFFAOYSA-N 304.350 1.304 30 40 DDEB O=[N+]([O-])c1ccc(/N=C(\O)CN2CCOCC2)c([N+](=O)[O-])c1 20436521 LMMBJPBZEHOAIX-UHFFFAOYSA-N 310.266 1.423 30 40 DDEB N#C[C@H](C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1ccccn1 49456378 FFYNCTWNHALECI-JSGCOSHPSA-N 309.325 1.900 30 40 DDEB C=CCNC(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2 71854043 NYDSZBGRRFLUCE-UHFFFAOYSA-N 309.391 1.312 30 40 DDEB N#Cc1cc(F)c(N2CCC[C@H](CS(N)(=O)=O)C2)c(F)c1 75051260 ULUFOFWFAFFQHW-VIFPVBQESA-N 315.345 1.341 30 40 DDEB Cc1ccc(I)c(C(=O)NCC#N)c1 69599891 NFHTZOLRVSDEEN-UHFFFAOYSA-N 300.099 1.853 30 40 DDEB C=CC/N=C(/NCCCN(C)CCOC)NCCSC 95397508 YDSALSYOXYCTHJ-UHFFFAOYSA-N 302.488 1.039 30 40 DDEB Cc1nn(C)c(N2CCN(c3nc4ccccc4[nH]3)CC2)c1C#N 530412420 PJEPTPHDWVMGGB-UHFFFAOYSA-N 321.388 1.803 30 40 DDEB N#Cc1c2c(c(N)[nH]c1=O)[C@@H](c1ccccc1)[C@@H](C#N)C(N)=N2 78549982 JFHBAXVSCCONDE-KOLCDFICSA-N 304.313 1.103 30 40 DDEB N#C[C@@H](NC(=O)COC[C@H]1CCCO1)c1ccc(F)cc1F 79095293 HONWNFFKGJFFCB-BXUZGUMPSA-N 310.300 1.841 30 40 DDEB O=C1CC[C@@]23C[C@@H](C=CC=C12)n1c(=O)n(-c2ccccc2)c(=O)n13 1618135 REWBQGXKDPADRT-FZKQIMNGSA-N 321.336 1.300 30 40 DDEB CCCCCCCn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C 8396622 HZOWYPOBRMPESE-UHFFFAOYSA-N 307.398 1.826 30 40 DDEB N#Cc1ccc(NCCNC(=O)c2ccc([N+](=O)[O-])cc2)nc1 12973574 UKBXSXVGBNIGCV-UHFFFAOYSA-N 311.301 1.703 30 40 DDEB C[C@@H](CC#N)N(C)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1 92837833 KDHXUSLQOQUBAI-NSHDSACASA-N 314.349 1.337 30 40 DDEB Cc1nc(CN2CCC[C@H](N(C)c3ccc(C#N)cn3)C2)no1 71859523 PZXIOTWVDXTGBB-AWEZNQCLSA-N 312.377 1.746 30 40 DDEB Cc1ccc(S(=O)(=O)CCCn2cnc(C#N)c2C#N)cc1 97146287 RPUMMLSDSILGTJ-UHFFFAOYSA-N 314.370 1.799 30 40 DDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC(Cn2ccnn2)CC1 95973498 UWHXIQHGKDRDGG-UHFFFAOYSA-N 312.333 1.975 30 40 DDEB Cc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccnc3)C2=O)c1 408526443 AXMKJMVTQALTPW-CQSZACIVSA-N 322.324 1.992 30 40 DDEB CN(C)C(=NCc1ccc(CN2CCOCC2)cc1)N(C)C 225545380 XHTHXAJABJBQFU-UHFFFAOYSA-N 304.438 1.498 30 40 DDEB COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1OC 4536914 YSTZVPDUPBOACA-UHFFFAOYSA-N 301.302 1.576 30 40 DDEB N#CCNC(=O)CN1CCCCC[C@H]1C[C@@H](O)c1ccccc1 79051980 AMATVOAFTZTLCY-DLBZAZTESA-N 315.417 1.994 30 40 DDEB N#C[C@H](NC(=O)c1ccc(-n2cnnn2)cc1)c1ccccc1F 65535428 QCFNEAVITZVWKF-HNNXBMFYSA-N 322.303 1.796 30 40 DDEB N#C[C@H](NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-])c1cnn(-c2ccccc2)c1 68400696 PDHYHHAPJVFKMF-IHRRRGAJSA-N 311.301 1.218 30 40 DDEB N#Cc1cc(N2CCC[C@H]2C(=O)NC2CC2)ccc1[N+](=O)[O-] 134896573 NLEJFGPTVYUMGE-AWEZNQCLSA-N 300.318 1.714 30 40 DDEB Cc1nnn2c1COC[C@@H](CNC(=O)c1cccc(C#N)c1)C2 96199343 JTLVAKDURPBRDU-ZDUSSCGKSA-N 311.345 1.035 30 40 DDEB C=CCOC[C@H]1CN(C(=O)C[C@H]2C=CCC2)Cc2nnn(C)c21 96198553 HZBCIFHFOKYPJH-UONOGXRCSA-N 316.405 1.800 30 40 DDEB C[N+](C)(CCO)CC(=O)Nc1ccc(Br)cc1 94992703 SWBRMLIKJMATTM-UHFFFAOYSA-O 302.192 1.456 30 40 DDEB Cc1cc(C(=O)NCCC(=O)Nc2ccc(C#N)cc2)n(C)n1 96192641 LRZULDBTDLUQLM-UHFFFAOYSA-N 311.345 1.359 30 40 DDEB C=C(Br)CN1CCN(c2ccc(C(N)=O)cc2)CC1 71910897 KRETVNSALKZIPG-UHFFFAOYSA-N 324.222 1.816 30 40 DDEB CC(=O)/N=C1\NC(=O)c2c(OC(C)=O)nc3c(c21)CCCCC3 96336676 FTVCPZKVHDNGDY-UHFFFAOYSA-N 315.329 1.312 30 40 DDEB CN(CCCNCCCNC(=O)/C=N/O)Cc1ccccc1 33940521 NPJAULIDKWEGDP-CPNJWEJPSA-N 306.410 1.064 30 40 DDEB C[C@H](C(=O)N1CCCCC1)N1CCN(C(=O)C(C)(C)C#N)CC1 78975864 FYEDHJQLNWCGES-CQSZACIVSA-N 320.437 1.081 30 40 DDEB CS(=O)(=O)NC[C@H]1CCCCN1Cc1cccc(C#N)c1 26173020 WXPJMRXESDGQFH-OAHLLOKOSA-N 307.419 1.462 30 40 DDEB CNC(=O)[C@@H](C#N)C(=O)[C@H](C)Oc1ccccc1C(F)(F)F 102767374 ZMFPCGWJAZLGNR-IUCAKERBSA-N 314.263 1.928 30 40 DDEB CNc1cc(N2CCC[C@H]2CNc2ccc(C#N)cn2)ncn1 71859442 RQRFHKQBDPTUCS-ZDUSSCGKSA-N 309.377 1.866 30 40 DDEB Cn1nc(C(=O)N[C@H](C#N)c2ccc(Cl)cc2)ccc1=O 95389596 XOMPPBDXVFXBSN-GFCCVEGCSA-N 302.721 1.428 30 40 DDEB C/C(=N\NC1=NS(=O)(=O)c2ccccc21)c1ccc(N)cc1 98054591 VGOIBIOWERRTMF-LICLKQGHSA-N 314.370 1.732 30 40 DDEB CC(C)(C/N=C(/N)N1CCOCC1)N1CCc2ccccc2C1 95948325 RZAZRLMTIMYBKL-UHFFFAOYSA-N 316.449 1.470 30 40 DDEB C#CCOc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 409361574 SMIOXYUFVZIETM-UHFFFAOYSA-N 319.320 1.996 30 40 DDEB C=CCOc1ccc(NC(=O)[C@@]23C[C@H]2CN(C)S3(=O)=O)cc1 260836467 PWYFQYDDACDWKJ-XHDPSFHLSA-N 322.386 1.224 30 40 DDEB CCc1nc(C/C(O)=N/S(=O)(=O)c2cccnc2)cs1 49004136 LNRPKQDVHSUOPE-UHFFFAOYSA-N 311.388 1.988 30 40 DDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2 169690720 QGOQLNLJMZZGDZ-PLZMQILISA-N 324.336 1.946 30 40 DDEB N#C[C@]12C(N)=N[C@@]3(OCCS3)[C@]1(C#N)[C@H]2Cc1ccccc1 100215661 YIISYQKFFXJCTR-ARLBYUKCSA-N 310.382 1.667 30 40 DDEB COC(=O)[C@H]1CCCCN1CC(=O)Nc1cccc(C#N)c1 27560574 IKLKCDSEHBTIBJ-CQSZACIVSA-N 301.346 1.524 30 40 DDEB C=CCNC(=O)NC(=O)CN1CCCc2cc(OC)ccc21 9368694 KYPSGBHRNDZBKU-UHFFFAOYSA-N 303.362 1.460 30 40 DDEB N#CCCN(CCC#N)C(=O)[C@H]1CC(=O)N(c2ccccc2)C1 4998687 NQACLOXHRALCGE-AWEZNQCLSA-N 310.357 1.695 30 40 DDEB Cc1cnn([C@H](C)[C@H](C)NCC(=O)N[C@@](C)(C#N)C2CC2)c1 71882181 VGWXKJNADDVJMI-ZENOOKHLSA-N 303.410 1.539 30 40 DDEB CC[C@@H]1CN(CCOc2cccc(C#N)c2)CCN1C[C@@H](C)O 71864698 MOAOSJHPORIZHK-NVXWUHKLSA-N 317.433 1.714 30 40 DDEB C=CCN1CCOC[C@]2(C1)CN(Cc1ccc(F)cc1)CCO2 96049792 UMQYUEDHAIEUDQ-SFHVURJKSA-N 320.408 1.915 30 40 DDEB Cn1nc2c(cc1=O)C[C@H](C(=O)Nc1cccc(C#N)c1)CC2 238883252 PPVWPWDRDYTFNN-GFCCVEGCSA-N 308.341 1.396 30 40 DDEB COC(=O)c1ccc(NCC(=O)N[C@@](C)(C#N)C(C)C)cc1 15290014 YZZNQQFOAZPLCF-INIZCTEOSA-N 303.362 1.940 30 40 DDEB Cn1cc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cn1 40512501 JDDRBTBPZAWICB-UHFFFAOYSA-N 310.361 1.542 30 40 DDEB N#Cc1ccc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1 23800751 IXTRRWFXKIDDGN-UHFFFAOYSA-N 306.369 1.911 30 40 DDEB CCCc1cc(=O)[nH]c(SCC(=O)N[C@@](C)(C#N)C(C)C)n1 12565877 NMULSROZIPZEIW-HNNXBMFYSA-N 322.434 1.869 30 40 DDEB COc1ccc(OCCCN/C(N)=N/C[C@@H]2CCCO2)cc1 58304767 OGNDLTUHPFOSFO-HNNXBMFYSA-N 307.394 1.547 30 40 DDEB N#Cc1ccccc1CSCC/N=C(\N)N1CCOCC1 170908064 UJRPRTKATRWRIP-UHFFFAOYSA-N 304.419 1.438 30 40 DDEB N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCOCC1 4381081 VWRFFODMCGNFPU-FWILJLHHSA-N 302.294 1.196 30 40 DDEB CN(C(=O)C[C@H](NC(N)=O)c1cccs1)C1(C#N)CCC1 66322572 BHDCQXHZGYIMIL-JTQLQIEISA-N 306.391 1.752 30 40 DDEB Cc1nnc(N2CCCN(c3ncccn3)CC2)c(C#N)c1C 69654617 KURZFKDXGTYPQG-UHFFFAOYSA-N 309.377 1.472 30 40 DDEB N#Cc1ccc(OCCN[C@@H]2CCCN(c3cccnn3)C2)cc1 69741971 JPTOCIJYSCSUQA-MRXNPFEDSA-N 323.400 1.986 30 40 DDEB Cc1ccc([C@H](C/N=C(/N)N2CCCC2)N2CCOCC2)cc1 75127453 CYXSUSVUOGLKBU-KRWDZBQOSA-N 316.449 1.779 30 40 DDEB COc1cc(C(=O)C[N+](=O)[O-])cc(Br)c1OC 100023737 GGJYJKRSAPAEJP-UHFFFAOYSA-N 304.096 1.926 30 40 DDEB COc1cc(Br)cc(/C=N/N=C(/N)S)c1O 6089267 QFPCYOPPIKBGLJ-UUILKARUSA-N 304.169 1.742 30 40 DDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1C[C@@H](C)O[C@H](C)C1 40494368 CCWIWVPPVSPXTC-CHWSQXEVSA-N 318.421 1.982 30 40 DDEB Cc1nnc(N2CCC(CN3CCOCC3)CC2)c(C#N)c1C 40555537 JYRYLNJBIFOBMQ-UHFFFAOYSA-N 315.421 1.514 30 40 DDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C)cc1 891608 XCEFWQCPLXEGHV-AWEZNQCLSA-N 303.314 1.452 30 40 DDEB COc1ccc(S(=O)(=O)/N=C(\O)[C@@H](C)OC)cc1OC 48761678 WLBTYQOHMMAKAH-MRVPVSSYSA-N 303.336 1.384 30 40 DDEB C=CCN(CCOc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 66560109 ZFFRVBZRNZYISU-HNNXBMFYSA-N 320.414 1.612 30 40 DDEB CCC(=O)OC1=C(C(C)=O)N(C)S(=O)(=O)c2ccccc21 6759656 XMUOOOYORUZOEC-UHFFFAOYSA-N 309.343 1.532 30 40 DDEB N#Cc1cc2c(=O)n3ccccc3nc2n(-c2nccs2)c1=O 6809476 KIVXDVSRGORNIV-UHFFFAOYSA-N 321.321 1.327 30 40 DDEB C[C@H](C(=O)Nc1ccccc1C#N)N(C)CC(=O)NC(C)(C)C 7659629 CZXHWRUOEKODFD-GFCCVEGCSA-N 316.405 1.732 30 40 DDEB N#Cc1cccc(OCCN2CCO[C@@H](Cn3cccn3)C2)c1 69386764 XRZKDDSSQRSGDJ-QGZVFWFLSA-N 312.373 1.535 30 40 DDEB C=CCN1CC2=C(C1=O)[C@@H](c1ccc(OCC)cc1)NC(=O)N2 8878122 KNQLWIVBRMGNLG-OAHLLOKOSA-N 313.357 1.722 30 40 DDEB Cn1cc([C@@](C)(O)CNC(=O)Nc2ccc(F)cc2C#N)cn1 95409314 XMZATIWCRKFOTD-HNNXBMFYSA-N 317.324 1.460 30 40 DDEB C=CCc1cccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1O 36636317 CMHYFARRXIAEGN-UHFFFAOYSA-N 316.382 1.719 30 40 DDEB C=CCNC(=O)Cn1cc(COc2ccccc2OC)nn1 227160281 IFVCVDFKOBYPAX-UHFFFAOYSA-N 302.334 1.168 30 40 DDEB C=CCN1C(=O)COC2(CCN(C(=O)c3ccc[nH]3)CC2)[C@@H]1C 96070255 CXPYQRIKLWKCSG-ZDUSSCGKSA-N 317.389 1.423 30 40 DDEB COC(=O)[C@H](C#N)[C@](C#N)(C(=O)OC)[C@H]1CCCCCCC1=O 247830915 LHCMXSTVBVFKTQ-MQIPJXDCSA-N 320.345 1.522 30 40 DDEB CC(C)c1cc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)n[nH]1 45079568 SRDNSUZQQUMIIU-UHFFFAOYSA-N 324.388 1.762 30 40 DDEB CS(=O)(=O)CC1(CC(=O)N(CC#N)c2cccc(F)c2)CC1 80927347 HBNNORHCRMWBKP-UHFFFAOYSA-N 324.377 1.897 30 40 DDEB CN(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C#N)cc1 8057787 BUGWGUQGENUVDC-UHFFFAOYSA-N 309.391 1.093 30 40 DDEB N#Cc1ccnc(OCC2CCN(CCn3cccn3)CC2)c1 1849203992 NTCWMWTWHREHGI-UHFFFAOYSA-N 311.389 1.941 30 40 DDEB COc1nc(N)c(S(=O)(=O)c2ccc(C)cc2)cc1C#N 20366051 XQLDMIDQMAYVKX-UHFFFAOYSA-N 303.343 1.685 30 40 DDEB CC(C)(C)C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O 58289861 LRGBOVBXBDUXRP-KRWDZBQOSA-N 313.357 1.940 30 40 DDEB CCOC(=O)C(=N\Nc1ccc(C)cc1)/C(C)=N/NC(N)=S 104125048 VURUMBSAHMRPHB-YIAMBQCRSA-N 321.406 1.535 30 40 DDEB Cn1ccc(CN2CC[C@@H](CNc3ncccc3C#N)C2)cc1=O 65502649 KAHQCVLWDMSQCU-HNNXBMFYSA-N 323.400 1.586 30 40 DDEB O=C(O)[C@H]1C[C@H]1C(=O)NCC#Cc1ccc(C(F)(F)F)cc1 96479909 VXXVQUSIAAMAMG-NEPJUHHUSA-N 311.259 1.894 30 40 DDEB Cc1cnn(CC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)c1 71821509 IEUPIMSQUVPBRN-UHFFFAOYSA-N 323.400 1.802 30 40 DDEB C=CCn1nc(C)c(CCC(=O)N2CCN(CC)CC2)c1C 72243101 STQUFCIPNSMVGB-UHFFFAOYSA-N 304.438 1.783 30 40 DDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NCC(=O)N1CCCCC1 45850072 ZKOVDCKDUUCCFQ-ZDUSSCGKSA-N 315.373 1.454 30 40 DDEB Cc1cc(C#N)ccc1S(=O)(=O)NC[C@@H]1CCN(C2CC2)C1 96427690 DHFPQRLACQXLQL-AWEZNQCLSA-N 319.430 1.629 30 40 DDEB N#Cc1cccnc1N1CCN(c2ccc(C3CC3)nn2)CC1 1776008466 GZTUZGIMYGCXDC-UHFFFAOYSA-N 306.373 1.947 30 40 DDEB C=CCOc1ccc(C(=O)N2C[C@@H]3CN(C)CCO[C@@H]3C2)cc1 1614934182 OTYRSNPRQSMVQO-DOTOQJQBSA-N 316.401 1.654 30 40 DDEB N#Cc1c(Cn2nnc3ccccc3c2=O)cn2ccccc12 58168659 VWLLMROAYHAMLC-UHFFFAOYSA-N 301.309 1.964 30 40 DDEB N#Cc1cccnc1NC[C@@H]([C@H]1CCOC1)N1CCOCC1 58229949 FBQCQUYGLJAEOL-GJZGRUSLSA-N 302.378 1.102 30 40 DDEB C[C@@](C#N)(NC(=O)CN1CCc2cc([N+](=O)[O-])ccc21)C1CC1 58376827 ATXVGTVCYZYQPM-INIZCTEOSA-N 314.345 1.766 30 40 DDEB C[C@H](CCS(C)(=O)=O)NC(=O)NCC#Cc1ccccc1 89895634 XDNFDWGIBQOADO-CYBMUJFWSA-N 308.403 1.161 30 40 DDEB CN(CCC#N)C(=O)CSc1ccc(S(C)(=O)=O)cc1 60393931 KCYXMCZPDAZENQ-UHFFFAOYSA-N 312.416 1.554 30 40 DDEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCn2ccnc2C1 97201348 DYZNLZVRUQVJGH-CYBMUJFWSA-N 301.394 1.430 30 40 DDEB CN1CCO[C@@H](CN/C(=N/C2CC2)NCc2ccccc2F)C1 95397076 ILEYFWUCALXDEV-HNNXBMFYSA-N 320.412 1.354 30 40 DDEB N#CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409406426 QOKAKQYWVZNOOK-DARAHFNDSA-N 321.336 1.730 30 40 DDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cccc(C)n1 96057832 JKXVFNQYNNWWKU-ARFHVFGLSA-N 302.374 1.965 30 40 DDEB C=C(Br)CN1C(=O)N[C@@](C)(c2ccccn2)C1=O 69743754 BJDNCDTYBSOLJZ-LBPRGKRZSA-N 310.151 1.757 30 40 DDEB Cc1cc(=NCC(=O)N[C@@H]2CCOc3ccccc32)c(C#N)c[nH]1 519644397 VAADVHMZVWAVES-OAHLLOKOSA-N 322.368 1.736 30 40 DDEB N=C1N(c2ccccc2)C(=O)C(=NO)C(=O)N1c1ccccc1 506203 RIZRUZJAQGQHBS-UHFFFAOYSA-N 308.297 1.831 30 40 DDEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1 8300022 LKCLIPCSEFWUET-RWMBFGLXSA-N 312.460 1.923 30 40 DDEB biogenic,in-vitro O=C1C=C(Nc2nc(O)cc(C(=O)O)n2)c2ccccc2C1=O 8681657 BCRIVNNGVIEOOU-UHFFFAOYSA-N 311.253 1.099 30 40 DDEB in-vitro COC[C@@H]1CC[C@H]2[C@H](CCN2C(=O)c2cccc(C#N)c2)O1 107204779 LGOIYTPXXKHYKL-JYJNAYRXSA-N 300.358 1.967 30 40 DDEB COCCOc1ccc(CNC(=O)c2cccc(C#N)c2)cn1 48390543 RIQKVGROCQKATA-UHFFFAOYSA-N 311.341 1.908 30 40 DDEB COC(=O)c1ccc(/C=N/OCC(=O)NCC(F)(F)F)cc1 3573635 ZKNHGHQTCCZWLY-NGYBGAFCSA-N 318.251 1.502 30 40 DDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)/N=c1/[nH]nc(-c2ccoc2)[nH]1 68116992 WVMSZYSPXWFXJK-SNVBAGLBSA-N 323.312 1.764 30 40 DDEB Cc1cccc(S(=O)(=O)NC2C[C@@H]3CC[C@H](C2)N3)c1C#N 183128456 KFIGCCCQRDZHES-FUNVUKJBSA-N 305.403 1.428 30 40 DDEB CC1(C)OB(c2csc(-n3ccccc3=O)n2)OC1(C)C 198086888 RXXHDNCFUXJDPY-UHFFFAOYSA-N 304.180 1.593 30 40 DDEB COC(=O)c1cc(C#N)c(=O)n(CCc2scnc2C)c1 74015639 QIQQPGVOSLKWPY-UHFFFAOYSA-N 303.343 1.514 30 40 DDEB C=C(Cl)CN1CCN(CC(=C)Cl)[C@@H](C(=O)N(C)C)C1 95972728 PDDVSFWMMJDYHR-GFCCVEGCSA-N 306.237 1.566 30 40 DDEB CC(C)N1CCc2c(C#N)c(NCCCO)n3ncnc3c2C1 20677578 MDZQEUVIJXDILT-UHFFFAOYSA-N 314.393 1.162 30 40 DDEB N#CCN(CC#N)S(=O)(=O)c1ccc(C(F)(F)F)cc1 58163692 HCANZKYTWLPTGN-UHFFFAOYSA-N 303.265 1.743 30 40 DDEB CCCCCCCCN(CCOCCO)C(=O)/C=C\C(=O)O 100924203 IYVYQAQXEGYXNL-HJWRWDBZSA-N 315.410 1.825 30 40 DDEB C[C@@H](O)CNC(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 6754986 BYCFUOYMQDLECP-MRVPVSSYSA-N 309.391 1.973 30 40 DDEB O=C(C#Cc1ccccc1)NC1CCC(N2C(=O)CCC2=O)CC1 95440338 LPALMWQHTFNLPV-UHFFFAOYSA-N 324.380 1.615 30 40 DDEB Cc1ccc(/C(O)=N/S(=O)(=O)N2CCc3ccccc32)n1C 69880106 UHEZLCWPJSOVLX-UHFFFAOYSA-N 319.386 1.946 30 40 DDEB C#CCNC(=O)N[C@H]1CCc2nnc(Cc3ccccc3)n2C1 95998959 XSIGPNBWHVCNSB-AWEZNQCLSA-N 309.373 1.116 30 40 DDEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1cnccn1)C2 96230003 FYVQXDHMFHJRMK-QGZVFWFLSA-N 314.389 1.650 30 40 DDEB C=C(C)CN(CC)C(=O)C(=O)Nc1cccc(-n2ccnn2)c1 154682005 XKLLKBGVEGUZSI-UHFFFAOYSA-N 313.361 1.630 30 40 DDEB C=CCN1CCN(C(=O)CCc2cncnc2)Cc2cccnc21 1565549655 YEPOAQOIDROCEH-UHFFFAOYSA-N 323.400 1.839 30 40 DDEB C#Cc1cccc(NC(=O)CNC(=O)CC[C@@H]2CCCO2)c1 57993931 KKLANMKLBTYLIA-HNNXBMFYSA-N 300.358 1.682 30 40 DDEB C=CCNC(=O)NC(=O)CN1CCC[C@H]1c1ccc(O)cc1 48343496 IZFPTOYCGWRDQY-AWEZNQCLSA-N 303.362 1.541 30 40 DDEB COC(=O)N(C)C/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1 48418211 HNFOHOYHNNUSHJ-UHFFFAOYSA-N 320.754 1.683 30 40 DDEB N#C[C@H]1C(=O)N=C(N2CCc3ccccc3C2)NC12CCCC2 9225350 JWDVCYOQYAXGQQ-HNNXBMFYSA-N 308.385 1.983 30 40 DDEB C#CCN1CCN(CCC(=O)Nc2ccc(OC)cc2)CC1 97086153 DYBJQLBOJHBQDW-UHFFFAOYSA-N 301.390 1.275 30 40 DDEB CCCN1CCN([C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1 25637708 JAKRITAQSOYNHP-AWEZNQCLSA-N 300.406 1.913 30 40 DDEB C=CCO[C@@H]1CCN(C(=O)[C@H]2CCCO2)[C@H]1Cc1cnn(C)c1 306133401 MKIJZQIRJMCCMY-ARFHVFGLSA-N 319.405 1.314 30 40 DDEB COc1cc(C(=O)/C=C/c2ccnn2C)ccc1S(C)(=O)=O 79321061 KRMKZXNWPOPLHY-AATRIKPKSA-N 320.370 1.728 30 40 DDEB C[C@@H](CC#N)NC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 64333015 SNTBXVNJSZGBBM-JTQLQIEISA-N 307.375 1.159 30 40 DDEB CS(=O)(=O)N1CCC2(CC1)CC(=O)c1cc(C#N)ccc1O2 225823816 MBHVBVFNODLJQL-UHFFFAOYSA-N 320.370 1.318 30 40 DDEB C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)c1cnccn1 96249981 PUYHGOVVVGYLEX-NWANDNLSSA-N 303.362 1.299 30 40 DDEB N#Cc1ccc(OC2CCN(S(=O)(=O)C3CC3)CC2)nc1 90607660 MVLOECOMPGVQRO-UHFFFAOYSA-N 307.375 1.289 30 40 DDEB C/N=C1\S[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C 12631877 ZLKFZHYLGOZPNM-PQJBRBTKSA-N 321.358 1.273 30 40 DDEB C=C(C)CN1C(=O)[C@H](C)S/C1=N/N=C1/SCC(=O)N1C 5573714 ZCGOKVIQOLSNEM-LRGFUOMVSA-N 312.420 1.359 30 40 DDEB C=CCNC(=O)N1C[C@H]2CCC[C@@]2(COc2ncc(F)cn2)C1 1888870123 YDTKMQWXYYULHN-WBMJQRKESA-N 320.368 1.992 30 40 DDEB N#CC1(C(=O)N2CC[C@@H]3OCCN(CC4CC4)[C@H]3C2)CCCC1 1565544292 HMSFBRATPDMBEP-HOTGVXAUSA-N 317.433 1.782 30 40 DDEB NC(=O)[C@H]1CC(/C(O)=N/c2nncs2)=NN1c1ccccc1 30604508 TXKCXJNUFRFVSL-SNVBAGLBSA-N 316.346 1.246 30 40 DDEB Cc1sc2ncn(C/C(O)=N/c3ncn[nH]3)c(=O)c2c1C 23142951 WLQMXGZZYKSNAF-UHFFFAOYSA-N 304.335 1.481 30 40 DDEB