smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(CS)Nc1ccccc1Cl 43854 YWEROQPLZVORDW-UHFFFAOYSA-N 201.678 2.208 30 50 BEEA C=CCOC(=O)Cc1ccc(F)cc1F 23115453 PMAGFVRLBUBXLT-UHFFFAOYSA-N 212.195 2.237 30 50 BEEA CC(NC(C)C)=C1C(=O)CC(C)(C)CC1=O 100319069 UWMGULFGOCTXGZ-UHFFFAOYSA-N 223.316 2.217 30 50 BEEA N#Cc1cccc(CN2CCCCC[C@H]2CO)c1 133522335 KOCLQJDRXICCKW-HNNXBMFYSA-N 244.338 2.295 30 50 BEEA Cc1cc(CNCc2ccc(C#N)c(C)c2)on1 443985811 ZQRYAZJASQYMQD-UHFFFAOYSA-N 241.294 2.453 30 50 BEEA Cc1nc(N2CCc3cnccc32)ccc1C#N 488127391 PRMGCYGSVDGMAF-UHFFFAOYSA-N 236.278 2.351 30 50 BEEA COc1ccc(Br)cc1OCC#N 65337134 PQWGGDKJXBFASE-UHFFFAOYSA-N 242.072 2.360 30 50 BEEA in-vitro O=C1C(Cl)=C(Cl)C1(Cl)Cl 1714724 NWDONRNKYCKRNT-UHFFFAOYSA-N 205.855 2.432 30 50 BEEA C=C[C@@]1(C)C(=O)[C@H]2[C@@H]1C=C[C@]21OC1(C)C 71786449 XGIOUYUGPKWWDQ-ZFWZSOMGSA-N 204.269 2.111 30 50 BEEA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(C=O)C2 147655058 XYJAVZBRKJTDTI-QWRGUYRKSA-N 239.315 2.363 30 50 BEEA Cc1c(OC[C@@H]2CO2)ccc2ncccc12 1857780114 JYNIDFWSLLKTAX-JTQLQIEISA-N 215.252 2.321 30 50 BEEA COc1ccc(-c2cc(C)c(C#N)c(=O)[nH]2)cc1 2521044 LZUPLFIPQUHCPT-UHFFFAOYSA-N 240.262 2.231 30 50 BEEA C=CCNC(=O)[C@@H](C)c1ccc([N+](=O)[O-])cc1 2839375 DNCBASYFDHWCPO-VIFPVBQESA-N 234.255 2.001 30 50 BEEA CC(C)(C)OC(=O)NC1(CC=O)CCCC1 72481756 HSQBQCLHVYUFBW-UHFFFAOYSA-N 227.304 2.413 30 50 BEEA C=CC[C@@]1(O)CCCN(C(=O)OC(C)(C)C)C1 96372380 CBHSLDWWMOVQSD-CYBMUJFWSA-N 241.331 2.325 30 50 BEEA in-vitro CCC[C@H](/C(=N\O)c1ccccc1)n1cncn1 100331395 HZKQVULAECMFRT-CZWGUHTPSA-N 244.298 2.498 30 50 BEEA N#Cc1cccc2c1C1[C@H]3C4C5[C@H]3C2[C@H]5[C@@H]14 101037060 IXQLOWISEBXKDF-HSWSEXOISA-N 205.260 2.491 30 50 BEEA N#Cc1cc(CN[C@@H]2CCC[C@@H]2C#N)ccc1F 236206166 ILIBDTFAHUHXFD-BXUZGUMPSA-N 243.285 2.479 30 50 BEEA C=CCO[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@H]3O[C@H]3C[C@@H]12 254845551 FBOXKELXQKWVGV-BIYAMIEUSA-N 206.285 2.001 30 50 BEEA CC#CC(=O)N(CCC)[C@@H]1[C@H]2CCO[C@H]2C1(C)C 1875363150 VCGPZXBEWXMOML-MRVWCRGKSA-N 249.354 2.062 30 50 BEEA C=CC[C@H]1[C@H](NC(=O)C#CC)C[C@H]1OC(C)(C)C 1875370352 LMYACSYNDRZPJH-YNEHKIRRSA-N 249.354 2.274 30 50 BEEA O/N=C/c1ccc(F)c(Br)c1 2512422 BVCUJFUCTMJVTK-ONNFQVAWSA-N 218.025 2.396 30 50 BEEA CCc1c(C)n([C@@H](CC)/C(C)=N/O)c(C)[n+]1[O-] 5470396 QJASJSIEQCIAMI-ZWSXMNCCSA-N 239.319 2.102 30 50 BEEA C=CCNC(=O)c1ccc(OC(C)C)cc1 8040851 HVRASTZAOICEMB-UHFFFAOYSA-N 219.284 2.390 30 50 BEEA N#Cc1ccc(N2C[C@@H]3CCC[C@H](C2)C3O)cc1 172015971 YVFQBDDQGIQZJP-NNQSOWQGSA-N 242.322 2.155 30 50 BEEA C#CCOc1ccc(CNc2ncccn2)cc1 187914723 OSGAVRKLVFKUKU-UHFFFAOYSA-N 239.278 2.101 30 50 BEEA CC#CC(=O)N(C)Cc1cccc2cc[nH]c12 1875363285 UWDNGQWDZCDLFM-UHFFFAOYSA-N 226.279 2.150 30 50 BEEA c1ccc([C@H]2CNC(=NCc3ccoc3)N2)cc1 2325863837 YMEWTJYISGEMTO-CYBMUJFWSA-N 241.294 2.070 30 50 BEEA C[C@H]1C[C@@H]1C(=O)Nc1ccccc1C#N 6699279 OXEUXVRZKNCSAM-WPRPVWTQSA-N 200.241 2.153 30 50 BEEA C/N=C(\S)Nc1cc(OC)ccc1OC 8663989 JVBGNPPYXIWVPH-UHFFFAOYSA-N 226.301 2.031 30 50 BEEA C=CCNC(=O)Cc1ccc(C)c(C)c1 13680147 BZGUWFMPWDUALF-UHFFFAOYSA-N 203.285 2.148 30 50 BEEA C=CCNC(=O)[C@H](C)Oc1cccc(C)c1C 30849088 MTGMDVYILPCHMS-LBPRGKRZSA-N 233.311 2.373 30 50 BEEA N#Cc1nc2cc(F)c(O)c(F)c2s1 114874336 IFPFEXSXBQTQBX-UHFFFAOYSA-N 212.180 2.152 30 50 BEEA C=CCC(O)(CC=C)[C@H](C)NC(=O)c1cc[nH]c1 670454925 NYWQBVFZJRTAJV-NSHDSACASA-N 248.326 2.016 30 50 BEEA CC(C)=N/N=C/c1cccc([N+](=O)[O-])c1 270606 VPBXJVBZUSVEFZ-YRNVUSSQSA-N 205.217 2.410 30 50 BEEA C=CCNS(=O)(=O)c1c(C)cc(C)cc1C 2381084 IVIVDVPTDQUUPX-UHFFFAOYSA-N 239.340 2.076 30 50 BEEA N#Cc1ccccc1COC(=O)c1ccccn1 3523485 YDAXVFTYSOPWTH-UHFFFAOYSA-N 238.246 2.310 30 50 BEEA C=C(C)Cn1c(S)nnc1-c1ccncc1 5685833 GYHJQLOQTQUOHY-UHFFFAOYSA-N 232.312 2.205 30 50 BEEA CN1CCN([C@H](C#N)c2ccc(Cl)cc2)CC1 19901912 DWQGUJWNMXTEOA-CYBMUJFWSA-N 249.745 2.152 30 50 BEEA CCC(C)(CC)CN=C1N[C@H](C)[C@@H](C)N1 1776004735 VXVYLVLAPCJFLD-NXEZZACHSA-N 211.353 2.139 30 50 BEEA C=CC(=O)N(Cc1ccc(C#N)cc1F)C1CC1 1875366643 GYJUFYNTGIQOBC-UHFFFAOYSA-N 244.269 2.374 30 50 BEEA CO[C@@]1(C)CCCN(c2nc(C)ccc2C#N)C1 230264895 UOAUSTOLPFDCIB-AWEZNQCLSA-N 245.326 2.267 30 50 BEEA N#CCc1cc(O)cc(Br)c1 238727227 LYFRXUQBJPYGRS-UHFFFAOYSA-N 212.046 2.221 30 50 BEEA CC#CC(=O)Nc1cccc(N(C)C(C)C)c1 801153398 GDXBMQYQARWLJS-UHFFFAOYSA-N 230.311 2.493 30 50 BEEA COC(=O)[C@@]1(C)O[C@@]1(C)c1cccc(C)c1 203647752 DNHFMRWYJQXSLM-QWHCGFSZSA-N 220.268 2.172 30 50 BEEA Cc1nccn1Cc1cccc(C#N)c1F 225769751 KPFNINHBWSEUAX-UHFFFAOYSA-N 215.231 2.251 30 50 BEEA C[C@@H]1O[C@H]1COc1ccc(-n2cccn2)cc1 1875326071 ZDXLNCFYBZTXAD-GWCFXTLKSA-N 230.267 2.038 30 50 BEEA C[Si](C)(C)C#C[C@@]1(O)C[C@H]2CC[C@H]1C2 713828331 BZLPIOGPTWMRFZ-SDDRHHMPSA-N 208.377 2.418 30 50 BEEA N#Cc1cnn2c(-c3ccccc3)ccnc12 1393362 JEIMLAZQABXLEV-UHFFFAOYSA-N 220.235 2.268 30 50 BEEA CCCCOC[C@@H]1O[C@H]1COCCCC 1632775 GJMABWSVXMWFDE-RYUDHWBXSA-N 216.321 2.387 30 50 BEEA C=CCNC(=O)c1ccc([N+](=O)[O-])cc1Cl 1808052 VOFAMPGGDHUGDU-UHFFFAOYSA-N 240.646 2.164 30 50 BEEA CCOC(=O)[C@@H](C#N)C(=S)Nc1ccccc1 4012977 RIZQVHMQGRSGGU-JTQLQIEISA-N 248.307 2.129 30 50 BEEA C=CCNCc1nc(-c2ccccc2)no1 4487185 HPOBFOXNBDUBMC-UHFFFAOYSA-N 215.256 2.012 30 50 BEEA in-vitro C=CCNC(=O)[C@@H](C)Oc1ccccc1Cl 6729272 ZJUGZGRXYSPXKT-SECBINFHSA-N 239.702 2.410 30 50 BEEA CC(=O)NC(C)(C)[C@H]1CC=C(C)/C(=N\O)C1 96902133 JIQLBNCILJHELB-SFEFGNTJSA-N 224.304 2.088 30 50 BEEA COCC1(CNc2cc(C#N)ccn2)CCC1 286573090 VUXZHJVPIAIMEF-UHFFFAOYSA-N 231.299 2.182 30 50 BEEA N#Cc1cnn(-c2cc(Cl)ccc2F)c1N 390262012 OFLYILCGYWNSOI-UHFFFAOYSA-N 236.637 2.119 30 50 BEEA C=CC(C)(C)CC(=O)N1CCC[C@]1(C)C(=O)O 902106725 DZWQLAJIPNWLRI-CYBMUJFWSA-N 239.315 2.054 30 50 BEEA C[C@H](Oc1ccccc1)C(=O)C=CN(C)C 1857777528 LBVHCCRCTWKYHH-NSHDSACASA-N 219.284 2.098 30 50 BEEA O=C1c2ccccc2N[C@@H](c2ccncc2)N1O 374722 FBSNLCYNLARRIL-GFCCVEGCSA-N 241.250 2.037 30 50 BEEA COCc1cc(C)nc(SCC#N)c1C#N 15943232 NPJQDCQPJOGFEX-UHFFFAOYSA-N 233.296 2.024 30 50 BEEA C/C(=C\C=C\N(C)C)C(=O)/C=C\C=C/N(C)C 111291912 JGRKHUAVZFZKJJ-GFPNRVEBSA-N 234.343 2.209 30 50 BEEA C=C[C@H](C)NC(=O)N1CCSCC[C@H]1C 170611377 FWOFKCQUOFEAEU-VHSXEESVSA-N 228.361 2.098 30 50 BEEA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSCC#N 248773504 RJCHOCZPIJPXNG-OUAUKWLOSA-N 240.372 2.184 30 50 BEEA C=C(CC(C)C)C(=O)N1CCO[C@@H]2CCC[C@@H]21 952993753 QNRMEAAUUPQZRG-QWHCGFSZSA-N 237.343 2.369 30 50 BEEA CC(=O)Nc1ccc(SCC#N)cc1 2562010 PVUXJXXPMSUMMA-UHFFFAOYSA-N 206.270 2.261 30 50 BEEA N#C[C@H]1CCC[C@@H]2OC[C@H](c3ccccc3)N21 12958299 GQHMNZGZXHZLEN-MCIONIFRSA-N 228.295 2.462 30 50 BEEA in-vitro N#Cc1ccc2c(c1)nnn2Cc1ccccc1 95496047 XDIDBHQGBSNAPW-UHFFFAOYSA-N 234.262 2.351 30 50 BEEA N#Cc1ccn(Cc2ccccc2)c1C(=O)O 196222011 IVSXWJNRGTYXBB-UHFFFAOYSA-N 226.235 2.106 30 50 BEEA C#CCN(C)C(=O)Cc1ccc(F)cc1Cl 225637851 HIOPOXVUPLYIDT-UHFFFAOYSA-N 239.677 2.113 30 50 BEEA Cn1cc(Oc2ccc(F)cc2C#N)cn1 227940765 ONRUBUBGHUXIJX-UHFFFAOYSA-N 217.203 2.223 30 50 BEEA ON=C(c1ccc(F)cc1F)C1CCNCC1 255003860 DAQWROFRHWHKFE-UHFFFAOYSA-N 240.253 2.143 30 50 BEEA CC1(C)C[C@H](/N=C(/O)[C@H](O)C2CCC2)CCO1 328597272 GLMTXJOFONXNET-GHMZBOCLSA-N 241.331 2.062 30 50 BEEA C=CCNC(=O)CCCOc1ccc(C)cc1 1773871 RYOGPPLEMWQMQQ-UHFFFAOYSA-N 233.311 2.456 30 50 BEEA C=CCNC(=O)Nc1ccccc1OC 2165857 PIURLWWFPIPVSW-UHFFFAOYSA-N 206.245 2.003 30 50 BEEA OCC#CCSc1nc2ccccc2s1 2481488 PTKQXUOEYIWAAT-UHFFFAOYSA-N 235.333 2.384 30 50 BEEA Cc1ccc(S(=O)(=O)OC(C)C)cc1 5415963 SDQCGKJCBWXRMK-UHFFFAOYSA-N 214.286 2.109 30 50 BEEA in-vitro N#Cc1ccc(NCc2cnn3ccccc23)nc1 72173795 HEGXAQUCPGRBPC-UHFFFAOYSA-N 249.277 2.213 30 50 BEEA C#CCn1c(=N)sc2cc(C)ccc21 271949 IUEABMPIJVCILT-UHFFFAOYSA-N 202.282 2.124 30 50 BEEA C#CCCCCN1C(=O)c2ccccc2C1=O 2567253 WALVSJIWVWDFCU-UHFFFAOYSA-N 227.263 2.086 30 50 BEEA in-vitro C=C(C)[C@@H]1CC[C@@]2(C)OC(=O)N(N(C)C)[C@]12C 4482344 LGEHZYPILQDWCU-CYZMBNFOSA-N 238.331 2.419 30 50 BEEA C[Si](C)(C)C#Cc1ccnc(C#N)c1 197990245 GAAYXNBGNMXZHS-UHFFFAOYSA-N 200.317 2.182 30 50 BEEA in-vitro COc1ccc(C(=O)C[n+]2cccc(C)c2)cc1 1667170 FKPUWQWINBUKIG-UHFFFAOYSA-N 242.298 2.174 30 50 BEEA CC(C)(C#N)CC(=O)N1CCC(CF)CC1 334904766 IFGOGHJFGDCADU-UHFFFAOYSA-N 226.295 2.134 30 50 BEEA Cc1cccc(I)c1C#N 205932686 LEINJSWHIYDUNA-UHFFFAOYSA-N 243.047 2.471 30 50 BEEA CC#CC(=O)N[C@@H](C)CCC1CCCC1 408515884 ANIUTGJNOHHKNF-NSHDSACASA-N 207.317 2.485 30 50 BEEA N#Cc1c(-c2ccc(F)cc2)cc[nH]c1=O 153432 ZWEHVHCBFMWFNN-UHFFFAOYSA-N 214.199 2.053 30 50 BEEA in-vitro CCOC(=O)[C@]1(C)O[C@@H]1c1ccc(C)cc1 1677802 MHZDYSAIPCCUNT-DGCLKSJQSA-N 220.268 2.388 30 50 BEEA N#C[C@H](NCc1ccccc1)C1CCOCC1 52178774 RFRMCLSXWSTZKD-AWEZNQCLSA-N 230.311 2.095 30 50 BEEA in-vitro N#CC1([S@@](=O)c2ccccc2)CCC1 230508363 HVQKGWBLRDLBJG-AWEZNQCLSA-N 205.282 2.240 30 50 BEEA COc1ccccc1CN(C)C(=O)CCCC#N 290866463 AOKDKUFHHMIBLX-UHFFFAOYSA-N 246.310 2.347 30 50 BEEA N#Cc1c(-c2ccccc2O)nc(=S)[nH]c1O 16133882 DYAWKFKIOOOHSQ-UHFFFAOYSA-N 245.263 2.089 30 50 BEEA CCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1 211229403 BLICBTUPOVPQMW-UHFFFAOYSA-N 248.131 2.385 30 50 BEEA in-vitro CC(C)(C)OC(=O)N1CCC(F)(F)[C@H](C=O)C1 238150768 BYAGFJSHNKNYTR-QMMMGPOBSA-N 249.257 2.078 30 50 BEEA O=C[C@H]1CCCN(C(=O)OCc2ccccc2)C1 2577450 QKGTVOXHDCVOAW-ZDUSSCGKSA-N 247.294 2.234 30 50 BEEA in-vitro O=C(/C=C/NC1CC1)c1ccccc1[N+](=O)[O-] 43761133 XDYWRUUEJNJMNR-BQYQJAHWSA-N 232.239 2.043 30 50 BEEA CC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169743549 BATKIZWNRQGSKE-UHFFFAOYSA-N 246.115 2.188 30 50 BEEA CN(C)/C(N)=N/Cc1ccc2ccccc2c1 170911921 GENWHHHMQSGQCE-UHFFFAOYSA-N 227.311 2.216 30 50 BEEA C=CCn1cc2ccc(NC(=O)C=C)cc2n1 1338394367 KBHSVYVZXCMFRH-UHFFFAOYSA-N 227.267 2.347 30 50 BEEA CC#CC(=O)NC[C@H]1C[C@]1(C)c1cccs1 1875363174 YYJIWBGGECBAKJ-MFKMUULPSA-N 233.336 2.165 30 50 BEEA C#C[C@@](C)(CC)NC(=O)c1ccc(F)cc1 103992 WJFXWWSOEYYPBI-ZDUSSCGKSA-N 219.259 2.357 30 50 BEEA Cc1cc(-c2ccc(F)cc2)[nH]c(=O)c1C#N 2521037 IXTCNJCPCQHFLF-UHFFFAOYSA-N 228.226 2.361 30 50 BEEA O=C(/C=C(/O)C(F)(F)F)c1cccnc1 100198376 QKVQUDIPDPLURP-XBXARRHUSA-N 217.146 2.269 30 50 BEEA in-vitro N#Cc1cc(C(=O)O)cc(F)c1Br 263624773 UAGUTIVNXKWXEP-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA N#Cc1ccsc1NC(=O)c1ccncc1 4750225 OBYCSFJXZAWLES-UHFFFAOYSA-N 229.264 2.267 30 50 BEEA C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13CC=C(C)[C@@H]23 6634471 UVJYAKBJSGRTHA-ZCRGAIPPSA-N 246.306 2.372 30 50 BEEA biogenic,in-vitro N#Cc1ncn(C[C@H]2C[C@H]3CC[C@H]2C3)c1C#N 252759886 CCQCHFZCWFTCQZ-GARJFASQSA-N 226.283 2.063 30 50 BEEA N#Cc1c(F)cc(C(=O)O)cc1Br 263625031 WEDUVEIXTMOODE-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA C=CCNC(=O)N[C@@H]1CCCC(F)(F)C1 336346668 NBNOVBFKWRKEML-MRVPVSSYSA-N 218.247 2.050 30 50 BEEA C#CCN1C(=O)S/C(=C/c2ccsc2)C1=O 4694809 SEMGVJYXTUDDSQ-RMKNXTFCSA-N 249.316 2.418 30 50 BEEA N#CCc1ccc(F)nc1C(F)(F)F 238628769 KJNJNTMFSYWQQN-UHFFFAOYSA-N 204.126 2.306 30 50 BEEA N#Cc1cc(N2CCC(CF)CC2)ccn1 294899404 DRTPNIABQSYLEZ-UHFFFAOYSA-N 219.263 2.139 30 50 BEEA c1ccc(CN=C2NC[C@H]3CCCC[C@@H]3N2)cc1 1875278723 YAOBMUDSVQKGHJ-KGLIPLIRSA-N 243.354 2.294 30 50 BEEA Cc1ccc(SC/C(O)=N/c2ncn[nH]2)cc1 18221756 BCLVVABXGZBQJU-UHFFFAOYSA-N 248.311 2.493 30 50 BEEA C=CC1CCN(C(=O)C2CC(F)(F)C2)CC1 335555446 IMXQXWDHXBLWSV-UHFFFAOYSA-N 229.270 2.456 30 50 BEEA O=C(O)c1ccc(C#CC(F)(F)F)c(F)c1 1857779433 RCXMHNMZKOBMLX-UHFFFAOYSA-N 232.132 2.438 30 50 BEEA N#CCCN(CCC#N)c1ccc(C=O)cc1 1655679 VWILPRABHZNINB-UHFFFAOYSA-N 227.267 2.133 30 50 BEEA C[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C#N)c2N1 2766491 STXCXNZYLFKKMF-VDTYLAMSSA-N 230.193 2.062 30 50 BEEA C#CCN(C)C(=O)[C@H](CC=C)c1ccccc1 191036725 ZYHKLIZWCRRBPT-CQSZACIVSA-N 227.307 2.438 30 50 BEEA C#CCON(C)C(=O)Nc1cccc(C)c1 238296577 DFCCVBHUVWACFL-UHFFFAOYSA-N 218.256 2.024 30 50 BEEA N#CCCN1CCC[C@H](c2ccncc2)C1 298419182 FVJOTDBXEARSES-ZDUSSCGKSA-N 215.300 2.175 30 50 BEEA C[C@@H]1CC[C@@H]2CNC(=NC[C@@H]3CC[C@@H]4C[C@H]34)N2C1 2325864157 HWUKZTUBRURGRT-RGDJUOJXSA-N 247.386 2.092 30 50 BEEA CS/C(N)=N\N=C\C=C\c1ccccc1 5662212 IGIORGJKKKUEJA-BHHNFLQBSA-N 219.313 2.363 30 50 BEEA CC(=O)c1ccc(C[C@H](C)NCCC#N)cc1 96027957 LTNKCTBKFYPDNX-NSHDSACASA-N 230.311 2.323 30 50 BEEA Cc1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1 169996774 WJDTUXBXJIUSRQ-UHFFFAOYSA-N 243.115 2.166 30 50 BEEA ON=C1/C(=C/c2ccccc2O)N2CCC1CC2 252460741 HVIGZAALJBBNCY-IDKACCCPSA-N 244.294 2.289 30 50 BEEA Cc1cccc(NC[C@@H]2CCCN2CCC#N)n1 369901035 SDVBPCJITSHAIE-ZDUSSCGKSA-N 244.342 2.180 30 50 BEEA C=CCCCCCN1CC[S@](=O)[C@H](C)C1 408514816 OHRAWWOIQIHVBS-DOMZBBRYSA-N 229.389 2.186 30 50 BEEA CC(C)n1nccc1/C=C/C(=O)c1ncco1 585135929 JCOXTIIDIFUJFJ-ONEGZZNKSA-N 231.255 2.348 30 50 BEEA CC(=O)C1=C(C)NC(=O)C[C@H]1c1ccc(F)cc1 1404007 SIRASIFDDHQDAO-LBPRGKRZSA-N 247.269 2.292 30 50 BEEA C#CC1CCN(C(=O)OC(C)(C)C)CC1 34581058 INUWDZDWSJJFSQ-UHFFFAOYSA-N 209.289 2.267 30 50 BEEA in-vitro C=CCNc1nc(NC)c2ccccc2n1 41146875 KTQRCGOJHBNFKD-UHFFFAOYSA-N 214.272 2.269 30 50 BEEA COc1ccc(C#C[Si](C)(C)C)nc1OC 169794087 NWYWZFBARMYPPC-UHFFFAOYSA-N 235.359 2.328 30 50 BEEA in-vitro N#Cc1ccc(F)cc1N1CC[C@@H](F)C1 1163346320 HLEMOUXBDOGPFU-SNVBAGLBSA-N 208.211 2.246 30 50 BEEA COc1cccc(/C=N/NC(=S)SC)c1 40116 GYBWXYYWROIGKF-YRNVUSSQSA-N 240.353 2.267 30 50 BEEA CCOC(=O)c1cc(C#N)c(C)nc1Cl 2380439 VDAPYXHAXWXNDK-UHFFFAOYSA-N 224.647 2.092 30 50 BEEA in-vitro COc1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1 211930808 ZAAWACMQRIPJAS-UHFFFAOYSA-N 248.131 2.303 30 50 BEEA C=CCSCCNc1nc(C)cc(C)n1 218875080 KHJTZYZXWRPIPQ-UHFFFAOYSA-N 223.345 2.425 30 50 BEEA C=C(I)C(F)(F)F 2578110 LHRSMHZCHIDYBT-UHFFFAOYSA-N 221.947 2.497 30 50 BEEA in-vitro CC(C)(C)OC(=O)N[C@H](C=O)C1CCCC1 146929819 XXTGXCWJVRFVKS-SNVBAGLBSA-N 227.304 2.269 30 50 BEEA C=CC[C@H](CO)Nc1ncccc1Cl 182660551 OJJVLXDIUFSXNQ-MRVPVSSYSA-N 212.680 2.084 30 50 BEEA C=CCCC(=O)N1CCC(F)(F)[C@@H](C)C1 290964322 QFTDYDLLPMWFFX-VIFPVBQESA-N 217.259 2.456 30 50 BEEA N#CC1(C(=O)N[C@@H]2CCCC[C@H]2F)CCC1 335202277 QQTOCJKNPCJFAW-NXEZZACHSA-N 224.279 2.077 30 50 BEEA O=C(NC1(c2ccccc2F)CCCC1)[C@H]1CO1 1875372665 KMBYGEUUELERIY-GFCCVEGCSA-N 249.285 2.110 30 50 BEEA C#C[C@@](C)(CC)NC(=O)Cc1ccccc1 105096 MHDWGTMDKXUYML-AWEZNQCLSA-N 215.296 2.147 30 50 BEEA O=[N+]([O-])c1ccc(N/N=C/c2ccc[nH]2)cc1 4957617 HSQZGRXVYRTOEB-MDWZMJQESA-N 230.227 2.369 30 50 BEEA O/N=C(\Cc1ccccn1)C(F)(F)F 216707217 HMHQHUNAOJUMDW-NTUHNPAUSA-N 204.151 2.017 30 50 BEEA N#Cc1cccnc1N[C@@H]1CC[C@H](F)C1 335886662 FDLYVQNVFMHPMT-VHSXEESVSA-N 205.236 2.256 30 50 BEEA CN(C)c1cc(C(F)(F)F)cnc1C#N 109707 YYACOYYXLDLBTI-UHFFFAOYSA-N 215.178 2.038 30 50 BEEA C=CCN(CC=C)Cc1ccc(C(=O)OC)o1 185884 RYNJAYSVVGQUKW-UHFFFAOYSA-N 235.283 2.240 30 50 BEEA O=[N+]([O-])c1ccc(/C(=N/O)N2CCCCC2)cc1 296470 DZNGPWZIKLRFDN-SEYXRHQNSA-N 249.270 2.217 30 50 BEEA N#Cc1ccc(Br)c([N+](=O)[O-])c1 1504260 FXRMUJPWDOLCLX-UHFFFAOYSA-N 227.017 2.229 30 50 BEEA in-vitro C=Cn1cc[n+](CC(=O)c2ccc(Cl)cc2)c1 2290660 SQDVUVLPAYYXEL-UHFFFAOYSA-N 247.705 2.412 30 50 BEEA CC1(C)COc2cc(CCC=O)ccc21 238230076 QKZXKECGTKHFCI-UHFFFAOYSA-N 204.269 2.488 30 50 BEEA in-vitro CSc1nc(C)cc(ON=C(C)C)n1 80349 HWKKORQYWQVALC-UHFFFAOYSA-N 211.290 2.282 30 50 BEEA N#CCc1ccc(Oc2ncccn2)cc1 170275 VGLKSOKLHZULPY-UHFFFAOYSA-N 211.224 2.335 30 50 BEEA in-vitro C=CCc1cc(C(=O)N2CCCC2)ccc1O 312762 WVHYDDUATPZDSQ-UHFFFAOYSA-N 231.295 2.357 30 50 BEEA biogenic OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1555302 JUGSKHLZINSXPQ-UHFFFAOYSA-N 232.070 2.150 30 50 BEEA in-vitro N#CCC/C=N/Nc1ccc([N+](=O)[O-])cc1 4737178 KHCCCBRWMGFACN-XYOKQWHBSA-N 218.216 2.296 30 50 BEEA CS/C(N)=N\N=C\c1ccc(Cl)cc1 8552914 KHROHJUJMJZLDF-WUXMJOGZSA-N 227.720 2.352 30 50 BEEA Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 169747493 GFPUHDYSPMTHBB-UHFFFAOYSA-N 236.095 2.433 30 50 BEEA in-vitro CC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 169794289 CMMASGVZWZQOEY-UHFFFAOYSA-N 246.115 2.188 30 50 BEEA in-vitro C=C(Cl)CN1CC(C)(C)O[C@]2(CCOC2)C1 328588355 CPNNWRSUBQIRCH-GFCCVEGCSA-N 245.750 2.009 30 50 BEEA C#C[C@@](C)(CC)OC(=O)c1ccccc1C(=O)O 1622147 CZGIRAWWWHPJHM-AWEZNQCLSA-N 246.262 2.344 30 50 BEEA in-man Cc1ccc[n+](CC(=O)c2ccccc2)c1 1668342 VQUCOWCZHOXJNJ-UHFFFAOYSA-N 212.272 2.165 30 50 BEEA CCOC(=O)[C@](C#N)(CC)c1ccccc1 2046751 VCJAUIYSQAXNGB-ZDUSSCGKSA-N 217.268 2.421 30 50 BEEA in-vitro CN(C)/C=N/c1ccc(Br)cn1 5586250 KLPIAUFTPZZJFX-IZZDOVSWSA-N 228.093 2.066 30 50 BEEA N#C[C@@H]1CCCN1C(=O)OCc1ccccc1 12650707 AUVGQGIWVNDVSL-LBPRGKRZSA-N 230.267 2.311 30 50 BEEA in-vitro CCOC(=O)C[C@H](C#N)c1cccc(OC)c1 41260380 HYFNZPUVJOTMIF-LLVKDONJSA-N 233.267 2.256 30 50 BEEA CC1(C)OB(c2cc(F)cs2)OC1(C)C 205227513 INVROCLCFMUAQV-UHFFFAOYSA-N 228.097 2.186 30 50 BEEA CN/C(N)=N/CC(C)(C)c1ccccc1Cl 253420593 KXLHXGVIWVKKNY-UHFFFAOYSA-N 239.750 2.152 30 50 BEEA C=CCn1c(N)c(C(=O)OCC)sc1=S 75274 FVAURYNWNASSIF-UHFFFAOYSA-N 244.341 2.224 30 50 BEEA in-vitro Cc1cccc[n+]1CC(=O)c1ccccc1 1763559 ZPHBROYGBIQXLA-UHFFFAOYSA-N 212.272 2.165 30 50 BEEA N#Cc1cccc(NC(=O)c2ccco2)c1 2958223 STNDAQWJZCSIOJ-UHFFFAOYSA-N 212.208 2.404 30 50 BEEA in-vitro CC(C)(C)CCn1cc(C#N)ccc1=O 335134313 SOYILIZELLYJKE-UHFFFAOYSA-N 204.273 2.156 30 50 BEEA CC(/C=C/c1ccccc1F)=N/NC(N)=S 2325809498 BIMPKXRMSPZHHK-ZUNXXLSSSA-N 237.303 2.048 30 50 BEEA C=CCNC(=O)Nc1ccc(OC)cc1OC 6453974 LJPZZBZZGHOEBA-UHFFFAOYSA-N 236.271 2.011 30 50 BEEA N#Cc1ccc([N+](=O)[O-])cc1N1CCCCC1 45027565 OXKNPUSESOAUGT-UHFFFAOYSA-N 231.255 2.457 30 50 BEEA C=C(C)CN(CCO)Cc1ccccc1 49752619 DAWCHHRBJSAGCY-UHFFFAOYSA-N 205.301 2.057 30 50 BEEA in-vitro CC#CC[C@H](CO)NCc1ccc(Cl)s1 585116594 BYFMWDMOLDYOPI-SECBINFHSA-N 243.759 2.265 30 50 BEEA CC[C@H](CC#N)NC(=O)c1cc2c[nH]nc2s1 1776005986 LLIFZVHRFDLCNA-MRVPVSSYSA-N 248.311 2.046 30 50 BEEA c1cc(OC2CC2)ccc1OC[C@H]1CO1 1857779695 ZNVMPPPZVJHQCK-LBPRGKRZSA-N 206.241 2.005 30 50 BEEA CC(C)(C)OC(=O)N[C@H](C#N)Cc1ccccn1 1875389813 KUBXHCVZMIGRHR-NSHDSACASA-N 247.298 2.041 30 50 BEEA CC(C)NC(=O)Cn1ccc2ccc(C#N)cc21 382784 NIEPTAIARSVGSS-UHFFFAOYSA-N 241.294 2.038 30 50 BEEA CC1(C)OB(C2=CCCC[C@H]2O)OC1(C)C 1857781717 XIMYXAWAUOAEOZ-SNVBAGLBSA-N 224.109 2.089 30 50 BEEA C=CCn1cnc2sc(C)c(C)c2c1=O 2615747 MQAUNOYWQHOCLR-UHFFFAOYSA-N 220.297 2.261 30 50 BEEA O=[N+]([O-])c1ccc(C=NNCC(F)(F)F)cc1 4578762 NBJJRDUJDFCIRS-UHFFFAOYSA-N 247.176 2.081 30 50 BEEA C=CCn1nnnc1NCc1cccc(Cl)c1 6856456 FJDUTWYLICGVRI-UHFFFAOYSA-N 249.705 2.125 30 50 BEEA CCCCCCCC[S@@](=O)CCO 14880335 IRJUEMKMQDEOTQ-ZDUSSCGKSA-N 206.351 2.088 30 50 BEEA in-vivo C=CCN[C@H](C)CC(=O)N(C)c1ccccc1 130670083 CFGBSHBZPKQQIJ-GFCCVEGCSA-N 232.327 2.204 30 50 BEEA C=CCc1cc(OC)c(OC)c(OC)c1 899845 BPLQKQKXWHCZSS-UHFFFAOYSA-N 208.257 2.441 30 50 BEEA endogenous,in-man N[C@@]1(c2ccccc2Cl)CCC=CC1=O 44136138 BXBPJMHHWPXBJL-GFCCVEGCSA-N 221.687 2.413 30 50 BEEA in-vitro C[C@H](NC(=O)[C@@H]1CO1)c1cccc2ccccc12 1875372348 DIHFMTFIMPTDNJ-HZMBPMFUSA-N 241.290 2.416 30 50 BEEA Cc1c(C#N)c(N)n(Cc2ccco2)c1C 4205572 SVPIRBHUVULZRF-UHFFFAOYSA-N 215.256 2.200 30 50 BEEA in-vitro CC(C)(C)C#CCNC[C@H](O)c1ccccc1 20654092 BVZPXAPTCMDWJQ-AWEZNQCLSA-N 231.339 2.359 30 50 BEEA C=C(C)CN(C)C(=O)c1cccc(C(=O)O)c1 135313872 GVZNVRGUITXOKA-UHFFFAOYSA-N 233.267 2.033 30 50 BEEA N#CCNC(=O)Cc1cccc(Cl)c1Cl 193967025 KIJKWWRVWPCJKB-UHFFFAOYSA-N 243.093 2.176 30 50 BEEA N#CCCN1CC(F)(c2ccccc2)C1 253417234 RRDJUUOOHQCKJF-UHFFFAOYSA-N 204.248 2.081 30 50 BEEA Cc1cc(Cl)ccc1C(=O)N1CC(C#N)C1 590486639 ZEFPSVKPWITQJX-UHFFFAOYSA-N 234.686 2.244 30 50 BEEA C=CCSc1nc(O)c([C@H](C)CC)c(=O)[nH]1 5072920 GXDKBCOVHQCZAF-SSDOTTSWSA-N 240.328 2.267 30 50 BEEA N#Cc1ccc(Br)c(C(=O)O)c1 67802548 LFMSICZVBGWOIA-UHFFFAOYSA-N 226.029 2.019 30 50 BEEA in-vitro N#Cc1cc(Br)cc(C=O)c1 82048573 FKGQJUAOTNPVFD-UHFFFAOYSA-N 210.030 2.133 30 50 BEEA CC1(C)OB(c2cccnc2Cl)OC1(C)C 169743476 XFZFMAUUZHBQSS-UHFFFAOYSA-N 239.511 2.034 30 50 BEEA in-vitro CC(C)(C)OC(=O)N1CCC2(CC(C=O)C2)C1 169804406 AQNPHZHLJTXPKM-UHFFFAOYSA-N 239.315 2.223 30 50 BEEA C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C=O 224534347 PLVBIBPBUCVLHC-UWVGGRQHSA-N 227.304 2.078 30 50 BEEA in-vitro Cc1c(/C=C/C(=O)c2ccc(O)cc2)cnn1C 4349826 FJZDNPYEPPHCKQ-VMPITWQZSA-N 242.278 2.330 30 50 BEEA O=C(/C=C\c1cccnc1)c1cccnc1 4531794 KXLMRYRHYQJMHE-WAYWQWQTSA-N 210.236 2.373 30 50 BEEA CN(C)c1cccc(Br)c1C#N 95495714 YSQKHXKDOBKTSC-UHFFFAOYSA-N 225.089 2.387 30 50 BEEA CC[C@@H](CC#N)NCc1c(C)nn(CC)c1C 273851593 JZGDNZZNPWAGOE-LBPRGKRZSA-N 234.347 2.302 30 50 BEEA CCCNc1nnc(-c2ccc(C#N)cc2)[nH]1 1775993733 ITJFMYMIQIUJJX-UHFFFAOYSA-N 227.271 2.165 30 50 BEEA CC[C@H](Oc1ccccc1)/C(O)=N/CCOC 2774157 RTTSSSOSEKQUGS-LBPRGKRZSA-N 237.299 2.447 30 50 BEEA C#Cc1ccc(CNCCc2ccccn2)cc1 253426768 AXYGADAGYYVMQF-UHFFFAOYSA-N 236.318 2.395 30 50 BEEA C[Si]1(C)[C@H]2C=C[C@H]1[C@H]1C(=O)C=C(O)[C@@H]21 257358454 UOOHSFIIOQAOJZ-XWLWVQCSSA-N 206.317 2.276 30 50 BEEA CC#CCN(C)C(=O)[C@@H]1CCCC(F)(F)C1 294660761 UUVVUOADMIPJDJ-SNVBAGLBSA-N 229.270 2.294 30 50 BEEA Fc1cc(OC(F)F)ccc1OC[C@H]1CO1 1857780880 XTSBIEDYQACOMT-SSDOTTSWSA-N 234.173 2.205 30 50 BEEA N#Cc1cc([N+](=O)[O-])ccc1NC1CC1 8702999 GLERGCQGOPMYNX-UHFFFAOYSA-N 203.201 2.041 30 50 BEEA CC(C)Oc1ccc(/C=N/N=C(\N)S)cc1 13482368 VSHYCEDNTUAAAQ-NTUHNPAUSA-N 237.328 2.052 30 50 BEEA C=CCNc1nc(Cl)ncc1Br 117912951 QOZHHZIFJBEYDM-UHFFFAOYSA-N 248.511 2.490 30 50 BEEA CCOC(=O)[C@](C)(C#N)c1ncccc1Cl 126529432 OKZSKNNTHDOGPE-LLVKDONJSA-N 238.674 2.079 30 50 BEEA CC1(C)OB(C#C[Si](C)(C)C)OC1(C)C 169748241 WIAMOTQUYWWPCK-UHFFFAOYSA-N 224.185 2.499 30 50 BEEA CC(C)c1cc(C(=O)N(C2CC2)[C@@H](C)C#N)on1 598129824 ZIENPSMGABUMLZ-VIFPVBQESA-N 247.298 2.315 30 50 BEEA CC[C@@H](CC#N)NC(=O)c1cc2c[nH]nc2s1 1776005990 LLIFZVHRFDLCNA-QMMMGPOBSA-N 248.311 2.046 30 50 BEEA CCOC(=O)/C=C/c1cccc(C#N)c1 1624856 KCHOZJMCISWKHW-VOTSOKGWSA-N 201.225 2.135 30 50 BEEA in-vitro C=CCOc1ccc(/C=N/O)cc1OC 16196218 GMHRAURMIAZAOE-XYOKQWHBSA-N 207.229 2.068 30 50 BEEA CN(Cc1ccccc1Cl)C(=O)CC#N 42437609 UNHLSZMIWFWZQF-UHFFFAOYSA-N 222.675 2.212 30 50 BEEA O=C1CCCC(=O)C1=CNc1ccc(O)cc1 100452459 AXXQQNUDGJGIHG-UHFFFAOYSA-N 231.251 2.010 30 50 BEEA COc1cnccc1[C@@H](C)NCCCC#N 187107351 UCGQZFZBFSOXNT-SNVBAGLBSA-N 219.288 2.045 30 50 BEEA N#Cc1ccc(CN2CCC[C@@]23CCOC3)s1 375308649 JJSYUXBIJGFRRF-ZDUSSCGKSA-N 248.351 2.375 30 50 BEEA N#Cc1cnc(NCC2(C3CC3)CCC2)cn1 128135536 SBPZMCFCNXFAHZ-UHFFFAOYSA-N 228.299 2.340 30 50 BEEA C#C[C@@H](CCC)NC(=O)CC1CCCC1 233294914 VZYXPMJGHKGWKD-LBPRGKRZSA-N 207.317 2.485 30 50 BEEA Cc1nsc(N2C[C@H]3[C@H](C2)C3(C)C)c1C#N 283752559 LHQWYSYVJKMTKB-UWVGGRQHSA-N 233.340 2.415 30 50 BEEA C#Cc1cccc(CN[C@@H](C)[C@H]2CCOC2)c1 585086731 YXTMJAXTMGNNMU-WFASDCNBSA-N 229.323 2.183 30 50 BEEA Cc1ccc([C@H](C)NC(=O)CC#N)cc1 355392 AUFCYYKJGBQABJ-JTQLQIEISA-N 202.257 2.086 30 50 BEEA CCOc1ccc(C(=N/O)/C(C)=N/O)cc1 6595661 XTRYUVJQEQMJAF-UHSWXSRBSA-N 222.244 2.114 30 50 BEEA O=C(/C=C(\O)C(F)(F)F)C(F)(F)F 12410248 ZUSKFDORJCVUSD-UPHRSURJSA-N 208.057 2.122 30 50 BEEA in-vitro Cc1ccc(N/N=C(\N)S)cc1Cl 13470761 VLXGALAZKXDBPL-UHFFFAOYSA-N 215.709 2.220 30 50 BEEA CC(C)C[C@H](/N=C(\O)OC(C)(C)C)C(=O)O 82069866 MDXGYYOJGPFFJL-QMMMGPOBSA-N 231.292 2.215 30 50 BEEA in-vitro CC1(C)OB(c2ccc3nocc3c2)OC1(C)C 206179179 DVNVDTDATWAVRU-UHFFFAOYSA-N 245.087 2.127 30 50 BEEA CC1(C)CC(O)=CC(=O)[C@@]12C=CC(=O)CC2 252494857 OGRLHYUDDFWJKK-ZDUSSCGKSA-N 220.268 2.333 30 50 BEEA CO[C@](C)(C/N=C(/O)C1CCOCC1)C1CC1 328594064 NFLVSWJMYWSOFQ-CYBMUJFWSA-N 241.331 2.185 30 50 BEEA CC(C)(CF)NC(=O)c1ccc(C#N)s1 335693118 DWDVSGFAOQXOHJ-UHFFFAOYSA-N 226.276 2.098 30 50 BEEA Cc1ccc([C@@H](C)NC(=O)CC#N)cc1C 355393 LXNVONRWILNRJK-LLVKDONJSA-N 216.284 2.394 30 50 BEEA CCN(CC)CC#C[C@@](C)(O)c1ccccc1 2485692 DODFZHPJPSNPPW-OAHLLOKOSA-N 231.339 2.239 30 50 BEEA CCN(CC)CC#C[C@H](O)c1ccccc1 2493675 IUBSFDOHSKQPQS-AWEZNQCLSA-N 217.312 2.065 30 50 BEEA CCOC(=O)C[C@@H](C#N)c1ccc(OC)cc1 41260386 WDIVNWWDHNBCAR-NSHDSACASA-N 233.267 2.256 30 50 BEEA N#Cc1cccc(-c2cccc3ccnn23)n1 72158494 AQWFHMQBMJNUEZ-UHFFFAOYSA-N 220.235 2.268 30 50 BEEA O=C1C=C(O)C[C@@H](c2ccc(O)cc2)C1 96061915 XAYXQZQVCFJKDG-SECBINFHSA-N 204.225 2.281 30 50 BEEA C#C[C@H](C)NC(=O)Nc1ccccc1C 170599605 WFIAYENWWHVYBF-JTQLQIEISA-N 202.257 2.138 30 50 BEEA C=C(C)[C@]1(O)C(=O)C[C@@H](C)[C@@H]2CC(=O)C(C)=C[C@@H]21 203454382 GMEQWOXALWTOIS-CKRXIKOQSA-N 248.322 2.054 30 50 BEEA biogenic COc1ccc(/C=C/C(=O)C(C)(C)O)cc1 297159 WDUZIWGNQKQNOU-RMKNXTFCSA-N 220.268 2.048 30 50 BEEA C=CCNCc1nc(-c2ccc(OC)cc2)no1 6728945 TXTJRDDQEKCHKQ-UHFFFAOYSA-N 245.282 2.021 30 50 BEEA C#CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1 100891985 RSJXZTLNYVBXRB-UKTHLTGXSA-N 241.246 2.015 30 50 BEEA Cc1cccc([C@@H](C#N)N2CCO[C@@H](C)C2)c1 170594286 UHSDVDYJNPRZDK-GXTWGEPZSA-N 230.311 2.280 30 50 BEEA CCn1nc(C)cc1-c1cnn([C@@H](C)C#N)c1 600794072 SRFIPAGSIJBTNY-JTQLQIEISA-N 229.287 2.160 30 50 BEEA N#Cc1c(F)cc(OC(F)F)cc1F 199782692 UKUBMSGIMQDVNC-UHFFFAOYSA-N 205.110 2.438 30 50 BEEA C[C@@H](C#N)n1cc(-c2cccc3c2OCO3)cn1 1875332380 YYLCCAAXLLNQIR-VIFPVBQESA-N 241.250 2.363 30 50 BEEA O=C([C@H]1CO1)N1CCC[C@H](c2ccccc2)CC1 1875373341 YTTPPLYOXUJIAQ-UONOGXRCSA-N 245.322 2.182 30 50 BEEA COc1ccc(Br)cc1C#N 2516786 LOASAXVECBZCRJ-UHFFFAOYSA-N 212.046 2.329 30 50 BEEA in-vitro C1=CC[C@@]23C[C@]45CC=CC[C@]4(C[C@]2(C1)O3)O5 101082830 AEKSTLCIOZJRSY-SYQHCUMBSA-N 216.280 2.496 30 50 BEEA CC1CC(NC(=O)Nc2cccc(C#N)c2)C1 267650619 ALLJUHJZXNNXIW-UHFFFAOYSA-N 229.283 2.478 30 50 BEEA N#Cc1cc2c(cc1Br)OCO2 170308 YJAZLOORQHTWFN-UHFFFAOYSA-N 226.029 2.049 30 50 BEEA in-vitro C=C(C)C(=O)OCCOc1ccccc1 2015838 CEXQWAAGPPNOQF-UHFFFAOYSA-N 206.241 2.185 30 50 BEEA in-vitro N#Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 4234935 ZYKBPAQAASAOOZ-CWSCBRNRSA-N 240.262 2.097 30 50 BEEA CCN1C(=O)CS/C1=N\CCc1ccccc1 4991383 FFGNQEPREVCPGE-YPKPFQOOSA-N 248.351 2.180 30 50 BEEA N#Cc1ccc(OC(F)(F)F)c([N+](=O)[O-])c1 85471908 WFAHTXKLIWKTAQ-UHFFFAOYSA-N 232.117 2.365 30 50 BEEA in-vitro C#CCN(CC#C)Cc1ccc(SC)cc1 170645503 UYNGNFYFLKLDPN-UHFFFAOYSA-N 229.348 2.477 30 50 BEEA C#CCN(C)CCCc1nc2ccccc2o1 192230495 VTORJKAZTAMONR-UHFFFAOYSA-N 228.295 2.325 30 50 BEEA CC1(C)OB(c2cnc(Cl)s2)OC1(C)C 195980859 UAXMSLFTXSRLPV-UHFFFAOYSA-N 245.540 2.096 30 50 BEEA C#C[C@@](C)(CC)NC(=O)Nc1ccc(F)cn1 585119609 NAUHTYSEKHTGJA-LBPRGKRZSA-N 235.262 2.144 30 50 BEEA C=CCOc1ccc(CC(=O)O)cc1OCC=C 952961253 SRRWXUCWLNMZLP-UHFFFAOYSA-N 248.278 2.443 30 50 BEEA C=CCCC(=O)Nc1cccc(C(=O)NC)c1C 338663116 NLJNCQABQOLMKS-UHFFFAOYSA-N 246.310 2.259 30 50 BEEA COc1ncc(C(F)(F)F)cc1CC#N 238401521 PPRKFEGUWRXBSG-UHFFFAOYSA-N 216.162 2.175 30 50 BEEA N#CCSc1nnc2c(n1)[nH]c1ccccc12 2549839 KYTYZFXPOYQWQP-UHFFFAOYSA-N 241.279 2.122 30 50 BEEA CC[C@H](C)Oc1ccc(C(=O)NCC#N)cc1 175984738 MXCUETAXVQZCTQ-JTQLQIEISA-N 232.283 2.117 30 50 BEEA CCOC(=O)CCCB1OC(C)(C)C(C)(C)O1 203257546 XISHUNYKWNACNJ-UHFFFAOYSA-N 242.124 2.422 30 50 BEEA C=CC(C)(C)CC(=O)N1CCC[C@@]1(C)C(=O)O 902106727 DZWQLAJIPNWLRI-ZDUSSCGKSA-N 239.315 2.054 30 50 BEEA CCOC(=O)/C(C)=N/Nc1ccccc1 126981 NRHLGLQBPHEKMF-FMIVXFBMSA-N 206.245 2.038 30 50 BEEA biogenic C[C@H](Oc1ccccc1F)C(=O)/C=C/N(C)C 1401830 HYCKICMHCPYMRZ-DDXVTDLHSA-N 237.274 2.237 30 50 BEEA CCc1ccc(OC/C(O)=N/c2nc[nH]n2)cc1 13543676 CBURGJOQDWHGSX-UHFFFAOYSA-N 246.270 2.034 30 50 BEEA COc1ncccc1-c1nc(C)ccc1C#N 32577658 KVTZUCNGVOCDCC-UHFFFAOYSA-N 225.251 2.332 30 50 BEEA N#Cc1cc(Cl)ncc1Br 52507847 IQRASQKEIRAODK-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA in-vitro CC1(C#N)CCN(C(=O)C[C@H]2C=CCC2)CC1 272549657 RBMGKJUMGKVBNZ-LBPRGKRZSA-N 232.327 2.495 30 50 BEEA C=C(C)CNC(=O)N[C@@H](C)c1ccc(C#N)cc1 156649093 SJHTVUATIIXTTC-NSHDSACASA-N 243.310 2.495 30 50 BEEA CN(C[C@H]1CCCO1)c1cccc(C#N)c1C#N 253431921 VJEYAENRIUQMNL-GFCCVEGCSA-N 241.294 2.045 30 50 BEEA CCOc1ccc([C@@]2(C)O[C@H]2C#N)cc1 306156876 MDVWLUVCDLSYGW-NWDGAFQWSA-N 203.241 2.223 30 50 BEEA Cc1cc(C=O)cc(B2OC(C)(C)C(C)(C)O2)c1 307048928 CGHQBKWBUKSEBB-UHFFFAOYSA-N 246.115 2.107 30 50 BEEA O=C(N[C@@H](c1ccccc1)C1CCC1)[C@H]1CO1 1875373334 YSEIITYVJMECGJ-OLZOCXBDSA-N 231.295 2.043 30 50 BEEA N#CCc1ccc(NC(=O)c2ccccn2)cc1 37206 XWYKUOGIKZJYKN-UHFFFAOYSA-N 237.262 2.400 30 50 BEEA N#CCn1ccc(=O)c2cccc(Cl)c21 36047732 ZYKGLOWQNIRSDR-UHFFFAOYSA-N 218.643 2.178 30 50 BEEA N#Cc1ccc(C(=O)O)c(Br)c1 98180480 HAPUQRLIPJWXBH-UHFFFAOYSA-N 226.029 2.019 30 50 BEEA in-vitro CC[C@@]1(c2ccccc2F)O[C@H]1C(=O)OC 168209096 HDFIRINCEXGTNX-JQWIXIFHSA-N 224.231 2.003 30 50 BEEA COC(=O)c1c(Cl)ccc(C#N)c1F 307316868 BIWJCKKZLNADGY-UHFFFAOYSA-N 213.595 2.137 30 50 BEEA N#Cc1ccc(F)cc1Br 2567809 MNNDREXLRLDWEY-UHFFFAOYSA-N 200.010 2.460 30 50 BEEA biogenic,in-vitro C=CC[C@@H]1C=CC[C@@H](CC=C)N1CCO 4157099 SVGVOQWEUWSJNS-CHWSQXEVSA-N 207.317 2.130 30 50 BEEA C1=CC[C@@]23C[C@@]45CC=CC[C@]4(C[C@]2(C1)O3)O5 35092369 AEKSTLCIOZJRSY-LVEBTZEWSA-N 216.280 2.496 30 50 BEEA N#Cc1cc(Br)c2cc[nH]c2n1 44700222 POSUQASDDUSUMV-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA in-vitro C=CCc1cc(C)cc(C(=O)OC)c1O 164868886 HJRZTEWSFJXJOD-UHFFFAOYSA-N 206.241 2.216 30 50 BEEA CC1(C)OB(C2=CC(=O)CCC2)OC1(C)C 200361964 GFYZIQQOKLUEAW-UHFFFAOYSA-N 222.093 2.297 30 50 BEEA in-vitro N#CN(CC1(C#N)CC1)c1ccc(F)cc1 336169030 MTXRTYZVVBOWOV-UHFFFAOYSA-N 215.231 2.417 30 50 BEEA C=C(C)Cn1c(CNC(C)=O)nc2ccccc21 1927042 PFACYQGEUZNICP-UHFFFAOYSA-N 243.310 2.249 30 50 BEEA C=CC(C)(C)OC[C@H](O)CN1CCC(C)CC1 11027290 RNOIAPKSWWKPDM-CYBMUJFWSA-N 241.375 2.060 30 50 BEEA CSc1nc(N)c(C#N)c(CC(C)C)c1C#N 19534942 STUCXNKVKNOPIW-UHFFFAOYSA-N 246.339 2.328 30 50 BEEA Cc1cccc([C@H]2CC(=O)C=C(N)C2)c1 22126756 IXDWSPSKPFZFJL-LLVKDONJSA-N 201.269 2.284 30 50 BEEA C#Cc1ccc(CN[C@@H]2CCCC[C@H]2O)cc1 253430329 QHVFNCQWGGNMKM-HUUCEWRRSA-N 229.323 2.061 30 50 BEEA C=CCNc1ccccc1N1CCC(CO)CC1 268472639 GWLPOIPEJHLESP-UHFFFAOYSA-N 246.354 2.493 30 50 BEEA C[C@H](c1cccc(C#N)c1)N(C)c1ccn(C)n1 285053953 OGOZKRPXSBDWGS-LLVKDONJSA-N 240.310 2.489 30 50 BEEA C=C(C)C(=O)Nc1cccc(C(C)=O)c1 474012 RIXDVEMPWQLLDK-UHFFFAOYSA-N 203.241 2.404 30 50 BEEA CCOC(=O)[C@](C)(C#N)c1ccccc1 1670944 NMFVEAWKFOQTLE-GFCCVEGCSA-N 203.241 2.031 30 50 BEEA N#Cc1cnc(O)c(C#N)c1Nc1ccccc1 3683856 JSSKHEUQFKKGDX-UHFFFAOYSA-N 236.234 2.274 30 50 BEEA CC[C@@H](CC#N)NC(=O)c1cccn1C(C)C 183911628 VPESHKGVGXHHIP-NSHDSACASA-N 233.315 2.491 30 50 BEEA COc1ccc(CC[C@]2(C)O[C@H]2C#N)cc1 309499758 MPEJSGOLZMVVEP-STQMWFEESA-N 217.268 2.309 30 50 BEEA C=C/C(O)=N/C[C@@H]1CCOC2(CCC2)C1 328597278 GMGZDXVEVFOUCW-SNVBAGLBSA-N 209.289 2.478 30 50 BEEA CC#CC(=O)N[C@H](c1ncc(C(C)C)[nH]1)C1CC1 1875379716 VFSWXCWAWFPNAF-ZDUSSCGKSA-N 245.326 2.124 30 50 BEEA CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1 13563396 AFIIBUOYKYSPKB-UHFFFAOYSA-N 225.281 2.356 30 50 BEEA in-vitro C=C(C)C[C@@H](C)C(=O)Nc1cncc(OC)n1 570163557 JAVIKAWFSYUXHT-SECBINFHSA-N 235.287 2.026 30 50 BEEA Cc1nc(SCC(=O)O)c(C#N)c(C)c1C 70400 QPCNBFPZOZJIHO-UHFFFAOYSA-N 236.296 2.055 30 50 BEEA C=CCNC(=O)Nc1ccc(OCC)cc1 2858453 XCUJXYXAJLAEIY-UHFFFAOYSA-N 220.272 2.393 30 50 BEEA CN(C)C(=NCCCc1cccs1)N(C)C 170591432 SHFRQPFLIXYECD-UHFFFAOYSA-N 239.388 2.160 30 50 BEEA CC1(C)OB(c2cccc(F)c2F)OC1(C)C 199594018 BFCCQFHEIXEEKP-UHFFFAOYSA-N 240.058 2.264 30 50 BEEA in-vitro CC(C)(CNc1ccc(C#N)cn1)N1CCCC1 1776002249 JUYIKPFUNCVOPK-UHFFFAOYSA-N 244.342 2.240 30 50 BEEA COc1cccc(C(=O)C[n+]2ccc(C)cc2)c1 2529516 JSJPGWLZZBUXBX-UHFFFAOYSA-N 242.298 2.174 30 50 BEEA C=CC/N=C(/S)Nc1cccc([N+](=O)[O-])c1 5137909 FVADBRSNOKZHHA-UHFFFAOYSA-N 237.284 2.479 30 50 BEEA CC(=O)/C(Cl)=N/Nc1ccccc1[N+](=O)[O-] 8383123 SZYNHIKATJKXKZ-XFXZXTDPSA-N 241.634 2.148 30 50 BEEA C=CCNC(=O)c1ccc(CN2CCCC2)cc1 10334367 SHXOXFBCQUDPTF-UHFFFAOYSA-N 244.338 2.198 30 50 BEEA CNc1cccc(Br)c1C#N 95495716 XKQHLVFWDZNGGD-UHFFFAOYSA-N 211.062 2.362 30 50 BEEA N#Cc1ccc(F)cc1N[C@H]1CC[C@H](O)CC1 263622830 BGYWJAVTJZHCMQ-HAQNSBGRSA-N 234.274 2.413 30 50 BEEA CC(C)OC(=O)N1CCC([C@H](C)C#N)CC1 309149531 FZISNKBZUBQJMD-SNVBAGLBSA-N 224.304 2.403 30 50 BEEA N#Cc1ccc2c(c1)CCC[C@@H]2C(=O)O 616582869 OYBSQLMYARRFMD-NSHDSACASA-N 201.225 2.063 30 50 BEEA C=C(CCC)C(=O)NCc1ccc(O)c(OC)c1 1615589556 YYEYOABKSKGZRD-UHFFFAOYSA-N 249.310 2.373 30 50 BEEA C=CCN(Cc1ccco1)C(=O)c1cccn1C 63869506 SPPYPGPNRBMPMF-UHFFFAOYSA-N 244.294 2.447 30 50 BEEA C#CCNC(=O)c1cccc2ccccc12 34580330 TVIWFFSQFQBIIJ-UHFFFAOYSA-N 209.248 2.203 30 50 BEEA C#CCSc1nc(-c2cccs2)n[nH]1 2555934 OXGZPMMGRDKIJY-UHFFFAOYSA-N 221.310 2.259 30 50 BEEA C#CCNC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 127176791 LKMDZIUEZRZQBU-JTNHKYCSSA-N 234.343 2.134 30 50 BEEA CC1(C)CC(=O)C=C(N[C@H]2CCC[C@@H](O)C2)C1 5285221 RHFDFFOLOOSRIS-CMPLNLGQSA-N 237.343 2.153 30 50 BEEA COC(=O)c1ccccc1C#CC1CC1 88462714 QRJBAJLVMSZHQD-UHFFFAOYSA-N 200.237 2.235 30 50 BEEA in-vitro C=CC[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O 118443385 WPLMPBMTAORSNU-JTQLQIEISA-N 239.315 2.389 30 50 BEEA in-vitro CSc1ncc(Br)cc1C#N 211561039 PGZOFJIANYJEDJ-UHFFFAOYSA-N 229.102 2.438 30 50 BEEA Cn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2 55289 LPGBFJNAZBWSQY-UHFFFAOYSA-N 249.339 2.060 30 50 BEEA Nc1ccc(C#Cc2ccc(N)cc2)cc1 1403529 WAUKJWLKPXRNKT-UHFFFAOYSA-N 208.264 2.251 30 50 BEEA biogenic CN(C)/C=C/C(=O)c1cc2ccccc2n1C 95117635 MIVQARIUWXNEQL-CMDGGOBGSA-N 228.295 2.436 30 50 BEEA N#Cc1ccc(Br)cc1F 155137 HGXWRDPQFZKOLZ-UHFFFAOYSA-N 200.010 2.460 30 50 BEEA biogenic,in-vitro CN1C(=O)S/C(=C\c2ccc(C#N)cc2)C1=O 5684062 AJFMQVZLNVTZCL-POHAHGRESA-N 244.275 2.224 30 50 BEEA C=CCOc1cccc2[nH]c(C(=O)O)cc12 12505342 AVRKKARWAQPSKT-UHFFFAOYSA-N 217.224 2.431 30 50 BEEA in-vitro C=C[C@H](C)OC(=O)c1cnn(CC(C)C)c1 187536885 DMPOYRZKHQRBSY-JTQLQIEISA-N 222.288 2.270 30 50 BEEA CN(CCc1nccs1)c1ccnc(C#N)c1 286385287 YPJAPEZTHWYHEV-UHFFFAOYSA-N 244.323 2.089 30 50 BEEA C#CCSc1nc2ccccc2c(=O)n1CC 2179075 SHOHVLMCYLHVGH-UHFFFAOYSA-N 244.319 2.142 30 50 BEEA C=CCNC(=O)c1ccc(OCCC)cc1 6698106 QQZPSMHZKLUHJV-UHFFFAOYSA-N 219.284 2.391 30 50 BEEA O=C1C=C(NCc2ccccc2)CCC1 13143025 WORGYPKHYQCAFZ-UHFFFAOYSA-N 201.269 2.413 30 50 BEEA biogenic N#Cc1ccccc1NC(=O)c1ccccn1 19481171 CMOBXBANKIGTSJ-UHFFFAOYSA-N 223.235 2.206 30 50 BEEA in-vitro CCOC(=O)[C@@H](C#N)[C@H]1C[C@H]2CC[C@H]1C2 100940967 XQMXGJZFEYPEDM-NAKRPEOUSA-N 207.273 2.125 30 50 BEEA CC(=O)C1=Cc2cc(F)cc(F)c2OC1 201126598 JYACABHDPQDYBN-UHFFFAOYSA-N 210.179 2.330 30 50 BEEA C=C(C)CCNC(=O)N1CC[C@@](C)(F)C1 334786650 JIFFYMGNEDTFBU-LLVKDONJSA-N 214.284 2.096 30 50 BEEA CC(C)(C)OC(=O)N1C[C@H](C=O)C2(CCC2)C1 685945595 CKAGOARDBBIMIJ-SNVBAGLBSA-N 239.315 2.223 30 50 BEEA Fc1ccc(N/N=C2/CN3CCC2CC3)cc1 1615996903 PDZANKTWMMMKIC-SSZFMOIBSA-N 233.290 2.319 30 50 BEEA CC#CC(=O)Nc1ccc(O)cc1OCCC 1875363256 OTLJIPJIGDBUAF-UHFFFAOYSA-N 233.267 2.143 30 50 BEEA C#CCCC1(CC(=O)NCCC2CCC2)N=N1 2325900155 MZGNCCDDOFJPGB-UHFFFAOYSA-N 233.315 2.258 30 50 BEEA COc1ccc(-c2cnc(C#N)cn2)cc1OC 337894 QNSULLSDIRUMFW-UHFFFAOYSA-N 241.250 2.032 30 50 BEEA N#Cc1cc(NC2CCC2)c([N+](=O)[O-])s1 407112200 JNPGRWWPMFIZGM-UHFFFAOYSA-N 223.257 2.492 30 50 BEEA CC#CC(=O)N[C@H]1CCCC[C@@H]1P(C)(C)=O 1875376779 IDIQVVDSFCUSIY-QWRGUYRKSA-N 241.271 2.060 30 50 BEEA C=C[C@H](OCC)n1nnc2ccccc21 57089 TYCUMVDXXCVZCS-NSHDSACASA-N 203.245 2.152 30 50 BEEA CNC(=O)c1ccccc1C#C[Si](C)(C)C 169932791 XCUJCAOPSQBGOQ-UHFFFAOYSA-N 231.371 2.275 30 50 BEEA C=C(C)[C@@H](NC(N)=O)c1ccc(F)c(F)c1 187357470 BZAPWYLEJQZWQI-SNVBAGLBSA-N 226.226 2.250 30 50 BEEA COc1ccc(C#N)c(Oc2cnn(C)c2)c1 227940824 RDXVLOAPXZGPQL-UHFFFAOYSA-N 229.239 2.093 30 50 BEEA N#Cc1ncc(C(F)(F)C(F)(F)F)cn1 169677471 GGNFRHPEYLAGFK-UHFFFAOYSA-N 223.104 2.002 30 50 BEEA CC(C)(C)OC(=O)NOC(=O)c1ccccc1 3201566 KMXMOOQVJSFNNK-UHFFFAOYSA-N 237.255 2.283 30 50 BEEA CC(C)(C)OC(=O)N1CCC(C)(C)[C@H]1C=O 238853359 JIFWBGWFDJMEGF-SECBINFHSA-N 227.304 2.221 30 50 BEEA in-vitro C[C@]1(C(=O)N[C@H](c2ccccc2)C2CCC2)CO1 1875325687 SREQAXLSOZGDPC-UKRRQHHQSA-N 245.322 2.433 30 50 BEEA N#CCc1cc(Br)ccc1[N+](=O)[O-] 32500992 ZHTDHZRKDAFUFR-UHFFFAOYSA-N 241.044 2.423 30 50 BEEA Cc1[nH]c2ccccc2c1C(=O)/C=C/C(=O)O 184674 HZWGHELRHJYDGJ-VOTSOKGWSA-N 229.235 2.300 30 50 BEEA N#CCSc1nnc2ccc3ccccc3n12 1924103 CYBSIOFCVKMIET-UHFFFAOYSA-N 240.291 2.498 30 50 BEEA Cc1ccc(-c2cc[nH]c(=O)c2C#N)cc1 12336398 ASYPSGGYUVSPSG-UHFFFAOYSA-N 210.236 2.222 30 50 BEEA COc1cccc([C@H](C#N)N2CCCCC2)c1O 20294024 QXMYSEITVKCXRB-LBPRGKRZSA-N 246.310 2.451 30 50 BEEA C=C[C@H](C)OC(=O)c1cc(C(C)C)nn1C 187519631 QKGCNZWPVIIRID-VIFPVBQESA-N 222.288 2.275 30 50 BEEA C=CCS(=O)(=O)c1ccc(C)c(C)c1 276910211 NCLROCPOOHHXFP-UHFFFAOYSA-N 210.298 2.263 30 50 BEEA CN(C)c1cc(C#CCC2CCCC2)ncn1 1506405657 DIBDUQAALCPXST-UHFFFAOYSA-N 229.327 2.474 30 50 BEEA COc1ccccc1OCC#CCN1CCCC1 2862852 VGEJYLKQZLDVSY-UHFFFAOYSA-N 245.322 2.173 30 50 BEEA CCN(CC)CC#CCOc1ccccc1 4819189 QGCBSSRDOSERRU-UHFFFAOYSA-N 217.312 2.411 30 50 BEEA CCOc1ccc(C2=CC(=O)C=CC2=O)cc1 276765 UWAFVPYNCBNXAU-UHFFFAOYSA-N 228.247 2.177 30 50 BEEA investigational CC1(C)OB(c2cnc3occc3c2)OC1(C)C 203638427 PWNZOGLNPAOHSL-UHFFFAOYSA-N 245.087 2.127 30 50 BEEA in-vitro COc1ccccc1N1CCC2(CC1)CO2 230505112 DDODHQIXADDKRJ-UHFFFAOYSA-N 219.284 2.064 30 50 BEEA CCO/C=C/C(O)=N/[C@H]1CCOC(C)(C)C1 328592842 JFLCNIOTUBYIKO-FGEFZZPRSA-N 227.304 2.451 30 50 BEEA CCCCCCN=C1N[C@@H]2CCC[C@H]2N1 1875280704 YMTGWZQVMAOCOX-GHMZBOCLSA-N 209.337 2.037 30 50 BEEA Cc1ccc(/C=C\C(=O)c2cc[n+]([O-])cc2)o1 4566995 UNYWOYGQQCGEHP-PLNGDYQASA-N 229.235 2.118 30 50 BEEA CC(C)(C)OC(=O)N1C[C@H]2CC(C=O)C[C@@H]2C1 59979842 IAUYRDUQIWSCOC-GHMZBOCLSA-N 239.315 2.078 30 50 BEEA CC#CC(=O)N[C@@H]1CCCc2sccc21 283718610 CYXUGNFCHAMNHB-SNVBAGLBSA-N 219.309 2.265 30 50 BEEA C[C@@H](CC#N)NCCC(=O)Nc1cccc(F)c1 585116392 TXRBZUCEBLIPBP-JTQLQIEISA-N 249.289 2.046 30 50 BEEA C[C@@H]1O[C@H]1COc1cccc2c1OCCC2 1875325813 UIHHQQOXFYFCGB-CABZTGNLSA-N 220.268 2.178 30 50 BEEA CCOCCCNCC#Cc1ccccc1 2178136 SYBNJKSWWGUOHO-UHFFFAOYSA-N 217.312 2.054 30 50 BEEA C#CCN(C)Cc1ccc(O)c2ncccc12 38192602 FQFLPZZATVCNLA-UHFFFAOYSA-N 226.279 2.005 30 50 BEEA in-vitro CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C 169744842 QDCIXBBEUHMLDN-UHFFFAOYSA-N 243.115 2.467 30 50 BEEA in-vitro CC[C@](C)(C#N)C(=O)Nc1ccncc1F 232110931 KXKCJRHTXWXREA-LLVKDONJSA-N 221.235 2.099 30 50 BEEA C[C@]12CCN(C(=O)OCc3ccccc3)C[C@H]1O2 242543471 KAZPRJMVWGWTGZ-OCCSQVGLSA-N 247.294 2.186 30 50 BEEA COC(=O)[C@H](CCCCCCCC#N)OC 3075410 YLIWKYCINZEOQY-NSHDSACASA-N 227.304 2.429 30 50 BEEA CC1=C[C@H](C)[C@H](/C=N/n2cnnc2)[C@H](C)C1 4166755 UAUNHPQNZAJKTA-XCVAIWLTSA-N 218.304 2.350 30 50 BEEA C=C(C)[C@@](C)(C#CCN(CC)CC)OC(C)=O 4535443 ZVUXJZWAZWQKCN-CQSZACIVSA-N 237.343 2.230 30 50 BEEA N#Cc1c2ccc(N)cc2nc2cc(N)ccc12 5487130 PUMGFEMNXBLDKD-UHFFFAOYSA-N 234.262 2.424 30 50 BEEA CC[C@@H]1C=CCN1Cc1cc(C#CCO)cs1 952969759 BOLXFFUCDIDSQK-CYBMUJFWSA-N 247.363 2.242 30 50 BEEA N#Cc1cc(F)c(N)cc1C1=CCCOC1 1875292197 ZXXHHPGIBGNRED-UHFFFAOYSA-N 218.231 2.083 30 50 BEEA COCc1cc(C)nc2sc(C#N)c(N)c12 81514 VDPUYOZPAXYJIT-UHFFFAOYSA-N 233.296 2.205 30 50 BEEA C[C@H]1CN(C)[C@@H](C)/C(=C\c2ccco2)C1=O 13475956 APPPFSHVPNUUPK-HCPXXLAASA-N 219.284 2.202 30 50 BEEA CCCCCCCCCC(=O)OC[C@@H](O)CO 38153421 LKUNXBRZDFMZOK-LBPRGKRZSA-N 246.347 2.024 30 50 BEEA biogenic,in-man CN(C)c1ccc([C@H]2CC(=O)C=C(N)C2)cc1 165974487 GPYHGFXCGARPQV-LLVKDONJSA-N 230.311 2.042 30 50 BEEA CC1(C)OB(c2cccc3c2CCC3)OC1(C)C 205347610 DYTLGZWBDATBAZ-UHFFFAOYSA-N 244.143 2.475 30 50 BEEA in-vitro N#Cc1ccc(C(=O)N2C[C@@H]3CCC[C@@H]32)s1 336305677 GCOSRQDMBSINIE-WPRPVWTQSA-N 232.308 2.244 30 50 BEEA CCOC(=O)/C(=C/c1ccc(OC)cc1)C(C)=O 1625090 MXDVNECCWOURRH-UKTHLTGXSA-N 248.278 2.231 30 50 BEEA CNc1oc(COc2ccc(C)cc2)nc1C#N 4333090 IHCCGEPFTADNOL-UHFFFAOYSA-N 243.266 2.475 30 50 BEEA N#Cc1n[nH]cc1-c1cnc2ccccc2c1 67872459 OQJSSUKNLCVQFY-UHFFFAOYSA-N 220.235 2.497 30 50 BEEA CN(C)c1ccc(/C(=N/O)C(F)(F)F)cc1 100706269 MGYZWTOQCDBJDD-ZROIWOOFSA-N 232.205 2.493 30 50 BEEA C[C@@H](CC#N)N1CC[C@@H](CNc2ccccn2)C1 222200037 YYTHCYZDZCZJND-STQMWFEESA-N 244.342 2.118 30 50 BEEA CC(C)(C)OC(=O)N1CCC(F)(F)[C@@H](C=O)C1 238150531 BYAGFJSHNKNYTR-MRVPVSSYSA-N 249.257 2.078 30 50 BEEA CCc1c(/C(O)=N/[C@@H](C)C#N)cnn1C(C)(C)C 331181970 HMZNBOSDOWEPHQ-VIFPVBQESA-N 248.330 2.417 30 50 BEEA O=C(O)/C=C/C(=O)c1ccc(Cl)cc1 33172 VQVQEUFKSRHRCT-AATRIKPKSA-N 210.616 2.164 30 50 BEEA biogenic,in-vitro CCOc1ccccc1/C=N/n1c(C)nnc1C 46679 UGDTUUVWQREVAC-NTEUORMPSA-N 244.298 2.176 30 50 BEEA Cc1cc(C)c(NC(=O)CC#N)c(C)c1 143751 WFTLXUGEGQVHGM-UHFFFAOYSA-N 202.257 2.464 30 50 BEEA in-vitro C#CCOc1c(Cl)cc(CO)cc1Cl 2837968 MLYAROBXDPNAMH-UHFFFAOYSA-N 231.078 2.498 30 50 BEEA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@H](C=O)C2 143383313 XYJAVZBRKJTDTI-JGPRNRPPSA-N 239.315 2.363 30 50 BEEA ON=C1[C@H]2CC[C@H]1[C@H](N1CCCCC1)CC2 252429264 DNJLSRXQFNVVOH-SDDRHHMPSA-N 222.332 2.491 30 50 BEEA C=CCNC(=O)[C@H](C)Sc1ccccc1 2064912 FLVAIAVHSXUTBZ-JTQLQIEISA-N 221.325 2.469 30 50 BEEA Oc1c(/C=N/c2nc[nH]n2)sc2ccccc12 3109968 WQRHFVSKJUBGEE-LFYBBSHMSA-N 244.279 2.476 30 50 BEEA O=C(NO)C(c1ccccc1)c1ccccc1 4522248 OFSBBVCLWMCGNY-UHFFFAOYSA-N 227.263 2.324 30 50 BEEA in-vivo CC/N=C(/S)N1CCc2ccccc2C1 13556267 SQZXXXUYDGHSLW-UHFFFAOYSA-N 220.341 2.350 30 50 BEEA C[C@@H]1[C@H](N)CCN1c1cc(Cl)ccc1C#N 261563415 BVAKYKWIOZWPCB-LDYMZIIASA-N 235.718 2.138 30 50 BEEA Cc1n[nH]c(SCc2ccc(C#N)cc2)n1 8754681 XTTFSWQQEXEZOA-UHFFFAOYSA-N 230.296 2.277 30 50 BEEA N=C(N)N/N=C/C1=C(Cl)c2ccccc2CC1 40829053 OOCGRYVVXPBNID-FRKPEAEDSA-N 248.717 2.052 30 50 BEEA O/N=C1/[C@H]2CC[C@H]1[C@@H](N1CCCCC1)CC2 100671763 DNJLSRXQFNVVOH-IQDGFEITSA-N 222.332 2.491 30 50 BEEA CCOc1ccccc1[C@@]1(C)O[C@@H]1C#N 307339318 WLPSXLJRKAAMMV-VXGBXAGGSA-N 203.241 2.223 30 50 BEEA C=CCNC(=O)c1ccccc1Br 1808042 VPPCKVGSJHMNDS-UHFFFAOYSA-N 240.100 2.365 30 50 BEEA Cc1cc(Oc2ccccc2)nc(OCC#N)n1 2258851 LMXLOJHAHPVJLY-UHFFFAOYSA-N 241.250 2.480 30 50 BEEA N#Cc1ccccc1/N=C1\N=C(N)c2ccccc21 3173252 ZSYQSFVMJILFIB-UHFFFAOYSA-N 246.273 2.355 30 50 BEEA O/N=C/c1ccc(Br)cc1 6888997 UIIZGAXKZZRCBN-WEVVVXLNSA-N 200.035 2.257 30 50 BEEA in-vitro C#CCOc1cccc(C(F)(F)F)n1 166024474 HYLSNLFNTIXREF-UHFFFAOYSA-N 201.147 2.112 30 50 BEEA in-vitro C=CCOc1cc(OC)cc(Cl)c1CO 224679274 QSVIQLYGZHYIGU-UHFFFAOYSA-N 228.675 2.406 30 50 BEEA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]3O[C@@H]3C[C@H]2C1 261361080 FQAOKXBZPVNBJE-XWLWVQCSSA-N 239.315 2.031 30 50 BEEA N#Cc1cnc(N2CCC[C@@H]2CF)c(F)c1 334647207 OMCLUBHFLJOIDN-SECBINFHSA-N 223.226 2.031 30 50 BEEA N#C[C@@H](C(=O)C(F)(F)F)c1ccccc1 2149732 BLFCSOQPFPFQHF-MRVPVSSYSA-N 213.158 2.425 30 50 BEEA in-vitro CCCCCCC[C@@H](O)CC(=O)OC 2504623 UBVACUZVNTVHTE-SNVBAGLBSA-N 202.294 2.271 30 50 BEEA biogenic,in-vitro N#Cc1ccc([N+](=O)[O-])cc1C(F)(F)F 2572630 AGKQJEFSEQHGTA-UHFFFAOYSA-N 216.118 2.485 30 50 BEEA in-vitro COC(=O)c1oc2ccccc2c1/N=C/N(C)C 6830308 AKXCKWLQTUKMEJ-RIYZIHGNSA-N 246.266 2.441 30 50 BEEA N#Cc1cc(Br)ccc1C=O 59796817 ZIMYDLFCAWTIMY-UHFFFAOYSA-N 210.030 2.133 30 50 BEEA in-vitro C=C1CC[C@@H]1C(=O)NO[C@@H](C)c1ccncc1 1875311732 LSUZIBQIGXKKIN-JQWIXIFHSA-N 232.283 2.157 30 50 BEEA CC1=NN([C@H](C#N)c2cn(C)nc2C)C(C)(C)C1 4751498 NRQCERCKZPATAV-GFCCVEGCSA-N 245.330 2.153 30 50 BEEA N#Cc1c(-c2cccs2)[nH]c(N)nc1=S 5763869 GYHDNFXKXHWNTR-UHFFFAOYSA-N 234.309 2.322 30 50 BEEA CC(=O)C[n+]1ccc2ccccc2c1C 15635761 NCVFIVXZNACUCF-UHFFFAOYSA-N 200.261 2.025 30 50 BEEA C=CCn1c(S[C@@H](C)CC)nc(O)cc1=O 15919526 QTLWJCBEIHFRJA-QMMMGPOBSA-N 240.328 2.026 30 50 BEEA Cc1[nH]c2ccccc2c(=O)c1CCC#N 31773356 FWJRPODJJKKASF-UHFFFAOYSA-N 212.252 2.293 30 50 BEEA CC(=O)C1=Cc2ccc(F)c(F)c2OC1 675063709 LIXHELRWOPBWGB-UHFFFAOYSA-N 210.179 2.330 30 50 BEEA N#Cc1cccnc1N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1 72162484 GPYQLSQYMYOABC-WVKUQDAKSA-N 239.322 2.436 30 50 BEEA CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2C#N 95742597 YDWLHTXDHGRNQC-ZACCUICWSA-N 236.315 2.403 30 50 BEEA in-vitro C=CCN(CCC#N)c1nc(CC)ns1 241588550 PDZNMXGGBOALHX-UHFFFAOYSA-N 222.317 2.007 30 50 BEEA COCOc1ccc(Br)c(C#N)c1 307291467 NNYJJGMMVUYLDK-UHFFFAOYSA-N 242.072 2.303 30 50 BEEA C#CC[C@H](CO)NCc1cc(C)c(C)cc1C 585086416 WITFDTOCBCOSAC-OAHLLOKOSA-N 231.339 2.086 30 50 BEEA C[C@@H]1O[C@H]1C(=O)N[C@H](c1ccccc1)C1CCC1 1875322094 IAJMQDQWOYVIOX-ZLKJLUDKSA-N 245.322 2.431 30 50 BEEA CCOC(=O)[C@@H]1C[C@@H]1B1OC(C)(C)C(C)(C)O1 202434255 AAORUCVESAXSRS-BDAKNGLRSA-N 240.108 2.032 30 50 BEEA C=C(C)CSc1ccccc1C(N)=O 12379183 IMGVLXOZUFTHAH-UHFFFAOYSA-N 207.298 2.454 30 50 BEEA C=CCN1CCN(c2nc(C)cs2)[C@H](C)C1 239653941 BLVQZIMYOGHBBK-LLVKDONJSA-N 237.372 2.148 30 50 BEEA CC1(C)CC[C@@H](CNc2ncccc2C#N)O1 302362239 DCZMVPZITLPXSL-NSHDSACASA-N 231.299 2.323 30 50 BEEA N#Cc1ccc(CN2CCC[C@]23CCOC3)s1 375308641 JJSYUXBIJGFRRF-CYBMUJFWSA-N 248.351 2.375 30 50 BEEA CC(=O)c1ccc(C#CC(C)(C)O)s1 161388 PXXNKLZPFBADFO-UHFFFAOYSA-N 208.282 2.073 30 50 BEEA in-vitro C[C@@H](C(=O)c1ccccc1)[n+]1ccccc1 1758937 WDUPASOLSULDTJ-LBPRGKRZSA-N 212.272 2.418 30 50 BEEA CCO/C(=C/C(=O)C(F)(F)F)N[C@@H](C)CC 79387656 PMLREVMOWYIPAG-QCCBYXMRSA-N 239.237 2.384 30 50 BEEA CC#C[C@H](CC(=O)OC)c1ccc(O)cc1 113338959 BENPHURJTUUUSX-LLVKDONJSA-N 218.252 2.062 30 50 BEEA in-vitro C=C(C)CSc1nnc2nc(C)cc(C)n12 114755 MFHRYZSWYBTONK-UHFFFAOYSA-N 234.328 2.409 30 50 BEEA CCc1c(C)sc(NC(=O)CC#N)c1C#N 1053791 JTCLAUGHTOEEQY-UHFFFAOYSA-N 233.296 2.343 30 50 BEEA Cc1cc(C)c(C(=O)/C=C/C(=O)O)c(C)c1 1672152 YZAVQWHPGAFDIH-SNAWJCMRSA-N 218.252 2.435 30 50 BEEA N#CCC(=O)Nc1sc2c(c1C#N)CCCC2 5282903 QXPDESAYGWLKBC-UHFFFAOYSA-N 245.307 2.351 30 50 BEEA CC1(C)CC(=O)C=C(NCCCn2ccnc2)C1 13371071 HNRFKBASTAGVMJ-UHFFFAOYSA-N 247.342 2.136 30 50 BEEA COc1ccc(NC2=CC(=O)CC2)cc1 16134151 MSQGMFIXVCJBCB-UHFFFAOYSA-N 203.241 2.354 30 50 BEEA C#CC(C)(C)NCCC(=O)C1=CCCCC1 19536749 PGXHRJFHUXTTCR-UHFFFAOYSA-N 219.328 2.447 30 50 BEEA CC(C)(C)C1=CC(N)=C(C(C)(C)C)C(=O)C1=O 100704861 NKXSSAYDLPNIOS-UHFFFAOYSA-N 235.327 2.370 30 50 BEEA C=CCC[C@H](O)CN[C@H]1CCCC[C@H]1C 249363872 UCHFAPPOLLSUKR-AGIUHOORSA-N 211.349 2.482 30 50 BEEA C=CCNC(=O)[C@@H](CC)c1ccccc1 3001208 BDJLHZUXWCEOEU-LBPRGKRZSA-N 203.285 2.482 30 50 BEEA N#Cc1cc([N+](=O)[O-])ccc1C(F)(F)F 35635680 KGIRDFJKJWPGLT-UHFFFAOYSA-N 216.118 2.485 30 50 BEEA N#Cc1ccc2nc(-c3cccnc3)[nH]c2c1 84847197 QKPXUMIVPSLKGY-UHFFFAOYSA-N 220.235 2.497 30 50 BEEA C[C@@H]1CC(=O)C=C(c2ccncc2[N+](=O)[O-])C1 116908435 RHNNTVMBECGTHN-QMMMGPOBSA-N 232.239 2.372 30 50 BEEA in-vitro CCc1ccc(O)cc1B1OC(C)(C)C(C)(C)O1 206119475 IXINSCZVESCSBY-UHFFFAOYSA-N 248.131 2.254 30 50 BEEA Cc1nnn(/N=C/[C@@H]2CC[C@@H]3C[C@H]3C2)c1C 2325761490 AIZFFDNCPOAWCV-IGRGADLESA-N 218.304 2.165 30 50 BEEA CC(=O)CC[C@H](CC#N)C(C)(C)OC(C)=O 3070040 GYMQJDBBAFVHRZ-LLVKDONJSA-N 225.288 2.227 30 50 BEEA COc1c(Br)cccc1C#N 43277609 ONHVKHDUTPBVBT-UHFFFAOYSA-N 212.046 2.329 30 50 BEEA in-vitro C=CC[C@]1(CO)CCCN(Cc2ccco2)C1 91986870 CDHQCWAIWMLQBE-AWEZNQCLSA-N 235.327 2.430 30 50 BEEA Cc1ccc(C2CC(=O)C(=CN(C)C)C(=O)C2)o1 95117731 WQKPBPLVICJDSQ-UHFFFAOYSA-N 247.294 2.049 30 50 BEEA N#Cc1c[nH]c2nc(Cl)nc(Cl)c12 207728638 PTJZAFFKLILORJ-UHFFFAOYSA-N 213.027 2.136 30 50 BEEA in-vitro C=CC(=O)Nc1ccc([C@@H](C)C#N)cc1 2069391475 DXFDBDRRIDVHRK-VIFPVBQESA-N 200.241 2.438 30 50 BEEA N#Cc1coc2ccc(Cl)cc2c1=O 155081 JHWOLPAENJJAJP-UHFFFAOYSA-N 205.600 2.318 30 50 BEEA N#CCc1nc(-c2cccc(Cl)c2)n[nH]1 4344018 VQCSCJSXSIZMTK-UHFFFAOYSA-N 218.647 2.191 30 50 BEEA C=CCc1cc(C=O)cc(OC)c1OC 4992634 FBLUJEZNJVZMKK-UHFFFAOYSA-N 206.241 2.245 30 50 BEEA in-vitro COCc1cc(C)nc(N2CCCCC2)c1C#N 12410485 KZOIEGZSQKTVBC-UHFFFAOYSA-N 245.326 2.398 30 50 BEEA N#Cc1cc(F)c(N)cc1Br 258830575 HNUZEAZKDCEPDP-UHFFFAOYSA-N 215.025 2.042 30 50 BEEA N#Cc1ccc(N[C@H]2C[C@@H]2C(F)F)cn1 334205197 XKBDVNRGSQBXHN-IUCAKERBSA-N 209.199 2.019 30 50 BEEA FC(F)(F)c1cccc(OC[C@@H]2CO2)c1 1568928 NBXFAQFMTDGEQN-SECBINFHSA-N 218.174 2.483 30 50 BEEA in-vitro C=CCNC(=O)COc1c(C)cc(C)cc1C 2708774 PQGRHEPJCGITOM-UHFFFAOYSA-N 233.311 2.293 30 50 BEEA C=CCSc1nc2ccccc2n1CCO 3902584 MYBIFJLSLSFPCV-UHFFFAOYSA-N 234.324 2.307 30 50 BEEA CCN(CC)c1nc(C)cc(COC)c1C#N 13532606 VJIDKTISLLFSCF-UHFFFAOYSA-N 233.315 2.254 30 50 BEEA C=CCc1ccc(N2CCCC2)nc1OC 39961347 ADTKQGRMXYLSLK-UHFFFAOYSA-N 218.300 2.419 30 50 BEEA CC(C)[C@H]1OCC[C@@H]1CNc1ccc(C#N)cn1 267182487 FTRFXPCFCCETKQ-TZMCWYRMSA-N 245.326 2.426 30 50 BEEA CC1(C)C[C@@H]1/C(O)=N/[C@H]1CCc2c[nH]nc2C1 328762272 YPVQJJLHEULFDR-VHSXEESVSA-N 233.315 2.270 30 50 BEEA Cc1ccc(C#N)c(N2CC[C@](C)(F)C2)n1 334363973 MCAMUGCKGPMLSA-LBPRGKRZSA-N 219.263 2.200 30 50 BEEA Cc1cc(OC[C@H]2CO2)c(F)cc1F 1857779539 HSAMVLQPPGUWIA-SSDOTTSWSA-N 200.184 2.051 30 50 BEEA CC#CC(=O)N(C)[C@@H]1C[C@@H]1c1ccccc1 1875363261 QIZDDQBVJBVIAJ-CHWSQXEVSA-N 213.280 2.024 30 50 BEEA C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@](C)(O)[C@@H]12 4098152 RDJAFOWISVMOJY-PWNZVWSESA-N 248.322 2.356 30 50 BEEA biogenic,in-vitro N#Cc1cc2cccc([N+](=O)[O-])c2cc1C#N 431424 LZTFVQOMPRAMQF-UHFFFAOYSA-N 223.191 2.491 30 50 BEEA O/N=C/c1ccc(I)cc1 2572305 NVYLBKHPSREQBQ-WEVVVXLNSA-N 247.035 2.099 30 50 BEEA in-vitro O/C(CN1CCCCCC1)=N\c1nncs1 20534741 FRYDBYVMCYLSNM-UHFFFAOYSA-N 240.332 2.002 30 50 BEEA CC1(CC/N=C(/O)[C@H]2CCC(O)=N2)CC1 329945270 XESVHSXUMBZCMW-MRVPVSSYSA-N 210.277 2.252 30 50 BEEA C[C@]1(Cc2ccccc2)CCCN1C(=O)[C@@H]1CO1 1875372643 KCWDOMXYGLVBBE-DZGCQCFKSA-N 245.322 2.009 30 50 BEEA C=CCN1C(=O)OC2(CCCCC2)[C@@]1(C)O 52472 VUAQCTSYBWSECD-LLVKDONJSA-N 225.288 2.036 30 50 BEEA O=[N+]([O-])c1ccc(N/N=C/c2ccccn2)cc1 4529531 JXFHYUCJPGWCFI-NTEUORMPSA-N 242.238 2.436 30 50 BEEA N#Cc1cc([N+](=O)[O-])ccc1N1CCCCC1 4905271 AFQKJSKHZCXGLQ-UHFFFAOYSA-N 231.255 2.457 30 50 BEEA Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C#N 169794716 WXENCUOINPORPY-UHFFFAOYSA-N 243.115 2.166 30 50 BEEA in-vitro COCCCB1OC(C)(C)C(C)(C)O1 169990547 PKCAZCNJOALZSI-UHFFFAOYSA-N 200.087 2.115 30 50 BEEA in-vitro C=CCCCN(C)c1ncnc(N)c1Cl 234269136 PBULKCNITYMKMF-UHFFFAOYSA-N 226.711 2.115 30 50 BEEA N#Cc1cccc2c1[C@H]1[C@H]3[C@H]4[C@@H]1[C@@H]1[C@@H]2[C@@H]3[C@@H]41 247643561 IXQLOWISEBXKDF-CGVMYLDHSA-N 205.260 2.491 30 50 BEEA COc1ccc([C@@](C)(C#N)CC#N)cc1 53418 YOUOUPQNVZWNGF-GFCCVEGCSA-N 200.241 2.390 30 50 BEEA Cc1c(Cl)cccc1N/C(S)=N\N 13865600 RJUKILVNVJJBJU-UHFFFAOYSA-N 215.709 2.220 30 50 BEEA Cc1ccoc1/C(O)=N/Cc1occc1C(=O)O 82137796 OJHDQUZDECMSGV-UHFFFAOYSA-N 249.222 2.384 30 50 BEEA N#Cc1cnc2cc(O)c(O)cc2c1Cl 216004277 NBJYSPJQMCMCDA-UHFFFAOYSA-N 220.615 2.171 30 50 BEEA C=C/C(O)=N/[C@@H](C)C(=O)N1CCc2ccccc21 328598575 NIWFIQDJHZQZRP-JTQLQIEISA-N 244.294 2.107 30 50 BEEA C=C(C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1 40936 UJBHHSVLIFXDJH-LLVKDONJSA-N 231.251 2.283 30 50 BEEA C=C(C[N+](C)(C)C)c1ccc([N+](=O)[O-])cc1 1579938 LIKKYRBSGDYGDD-UHFFFAOYSA-N 221.280 2.314 30 50 BEEA CCCCCCCCNC(=O)/C=C\C(=O)O 100313167 PTDZPBBGCHHKCY-HJWRWDBZSA-N 227.304 2.104 30 50 BEEA CC(=O)Nc1cc(Br)ccc1C#N 225449709 QJRJQXQWVUGHFM-UHFFFAOYSA-N 239.072 2.279 30 50 BEEA CC#CCN1CCC[C@@H]1c1nc2c([nH]1)CCCC2 276155149 ZUQZXDLLYCUTGP-CQSZACIVSA-N 243.354 2.449 30 50 BEEA N#CCc1ccc(-c2ccc(CC#N)cn2)nc1 1857775470 FLDVCQDDAPUWLR-UHFFFAOYSA-N 234.262 2.276 30 50 BEEA CCN(CC)CCOc1ccc(C#N)cc1 1588621 JRRGTFWXJNELCC-UHFFFAOYSA-N 218.300 2.279 30 50 BEEA in-vitro N#CCCN(CCC#N)C(=O)C1CCCCC1 4696316 SJHYFSYABDFNFN-UHFFFAOYSA-N 233.315 2.223 30 50 BEEA C=CCSc1nc(C)c(CC=C)c(=O)[nH]1 8762681 QKOBFNINEWREKY-UHFFFAOYSA-N 222.313 2.085 30 50 BEEA C[C@@H]1CCCN(c2ncccc2C#N)C1 19427826 AGHYQCZLRZJKLW-SNVBAGLBSA-N 201.273 2.190 30 50 BEEA C[Si](C)(C)C#Cc1ncccc1C=O 169905658 ASCUAAAXCIQXLH-UHFFFAOYSA-N 203.317 2.123 30 50 BEEA COc1ccc(OC)c2c1[C@H]1C[C@H]2[C@H]2O[C@@H]12 216436962 XPTYMFPIOQHOBP-DDKUZNHOSA-N 218.252 2.056 30 50 BEEA CC#CC(=O)NCc1ccsc1C(F)(F)F 869617980 QDBOCWKAGGRTNE-UHFFFAOYSA-N 247.241 2.406 30 50 BEEA CN(C)/C=C/C=C\C=C\C(=O)/C=C/C=C/N(C)C 954191288 OYEDSNKEXUTPMW-PLQBIRKZSA-N 246.354 2.375 30 50 BEEA CCOC(=O)c1cc2ccccc2n1CC#N 106945 BORDUBSKEZATIX-UHFFFAOYSA-N 228.251 2.342 30 50 BEEA C=CCNC(=O)c1ccccc1OCC 5467135 UPCNBGBNIUBYAQ-UHFFFAOYSA-N 205.257 2.001 30 50 BEEA C#CCN(CC(=O)C(C)(C)C)C(C)(C)C 54954725 UKVFLLQJQNHSQW-UHFFFAOYSA-N 209.333 2.335 30 50 BEEA N#CCC(=O)N(CC(F)F)c1ccccc1 888093757 KQILBLUNGNAFJG-UHFFFAOYSA-N 224.210 2.198 30 50 BEEA CCOC(=O)/C=C/c1ccc(C#N)cc1 1624858 NVLBOCIUMFYPGI-BQYQJAHWSA-N 201.225 2.135 30 50 BEEA in-vitro CC(C)[C@H](O)C1(CNc2ncccc2C#N)CC1 271805642 LLUUTLCFVGBLEO-LBPRGKRZSA-N 245.326 2.162 30 50 BEEA CCc1cc(O)ccc1B1OC(C)(C)C(C)(C)O1 170024069 LCJLMPOKWTVQIW-UHFFFAOYSA-N 248.131 2.254 30 50 BEEA CC1=C(C)C(=O)CN(C(=O)OC(C)(C)C)C1 205761046 KBQDWCXEMHLRMO-UHFFFAOYSA-N 225.288 2.143 30 50 BEEA O=C1C2=C(CCC2)C(=O)[C@@]23CCC[C@]12C3 101048500 VXIDGKSVYJNMLV-STQMWFEESA-N 202.253 2.179 30 50 BEEA N#Cc1cnc(NC2CC(C#N)C2)c(Cl)c1 1875299562 OUWSFQOZOFGRFN-UHFFFAOYSA-N 232.674 2.321 30 50 BEEA C=C1N2CCC(CC2)[C@]1(O)c1ccccc1C 403700 PFKAJVHTQNHMGR-HNNXBMFYSA-N 229.323 2.422 30 50 BEEA O=C(C[n+]1ccncc1)c1cccc2ccccc12 6342419 WFDCJDMHKOQSFC-UHFFFAOYSA-N 249.293 2.405 30 50 BEEA N#Cc1ccc(S(=O)(=O)c2ccccc2)cc1 39199120 LJGXGJNDLQYPQK-UHFFFAOYSA-N 243.287 2.391 30 50 BEEA Cc1cc(-n2ncc(C#N)c2N)ccc1Cl 381441477 ZKLDFTZUMQNKEJ-UHFFFAOYSA-N 232.674 2.288 30 50 BEEA COC(=O)/C(O)=C/C(=O)c1c(C)cc(C)cc1C 84460021 HSQRGLGNCOWNSH-GHXNOFRVSA-N 248.278 2.409 30 50 BEEA N#CCNc1nc(-c2ccccc2)ns1 170610873 HTRMYVXUWMJQRC-UHFFFAOYSA-N 216.269 2.141 30 50 BEEA C=C(C)CCN=c1nc(CC)cc(C)[nH]1 649422822 YLGNRMLGBACAJX-UHFFFAOYSA-N 205.305 2.147 30 50 BEEA N#CCCCCN1C[C@@H](CO)Cc2ccccc21 368338479 VDJTYVIYBQOWCA-ZDUSSCGKSA-N 244.338 2.351 30 50 BEEA CO[C@@H](C)CN[C@H](C)c1ccc(C#N)cc1 164074132 FTWXTJGGQNSKAI-WDEREUQCSA-N 218.300 2.244 30 50 BEEA C=CCNC(=O)Nc1ccc2ncoc2c1 4072979 DCQRSXQABSMAOH-UHFFFAOYSA-N 217.228 2.135 30 50 BEEA N#Cc1cccc(Br)c1C=O 238065249 JEZLXFDCFQIRRQ-UHFFFAOYSA-N 210.030 2.133 30 50 BEEA O=[N+]([O-])c1ccc(Cl)c(/C=N/O)c1 2531036 BCVYAFHZIZEYLS-RUDMXATFSA-N 200.581 2.056 30 50 BEEA in-vitro COC(=O)c1ccc(-c2ncccc2C#N)cc1 168924 SDYDEUJKFAVIKO-UHFFFAOYSA-N 238.246 2.407 30 50 BEEA Cc1c(/C=C/C(=O)c2cccc(O)c2)cnn1C 6527490 VPZQHHCBRPPQHB-VOTSOKGWSA-N 242.278 2.330 30 50 BEEA CCCCCCCCC(=O)N[C@H]1CCOC1=O 64857990 OMPXHNXRUVEQDO-NSHDSACASA-N 241.331 2.169 30 50 BEEA in-vitro O=C1Nc2ccccc2/C1=N/Nc1ccccc1 90459256 DNZXYCPESQFVJP-UHFFFAOYSA-N 237.262 2.455 30 50 BEEA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]3O[C@H]3C[C@H]2C1 261361077 FQAOKXBZPVNBJE-DTIDVZRVSA-N 239.315 2.031 30 50 BEEA C=CCCCCCN1CC[S@](=O)[C@@H](C)C1 408514820 OHRAWWOIQIHVBS-WFASDCNBSA-N 229.389 2.186 30 50 BEEA CCOS(=O)(=O)/C=C/c1ccccc1 2837411 LEDCJBCTEYLBJO-CMDGGOBGSA-N 212.270 2.024 30 50 BEEA O=C1C=C(O)C[C@@H](c2ccccc2O)C1 8701315 VWPFVUWYRJREIQ-MRVPVSSYSA-N 204.225 2.281 30 50 BEEA N#Cc1cccnc1-c1cccc(CO)c1 67850819 FDKVNOCTEZIDLY-UHFFFAOYSA-N 210.236 2.113 30 50 BEEA Cc1ccccc1B1O[C@@H](C)CC(C)(C)O1 169807393 IXXAHCZZPHENLU-NSHDSACASA-N 218.105 2.294 30 50 BEEA in-vitro C#C[C@@H](C)NC(=O)Nc1ccccc1OCC 225610307 CMJBOQCTPKTHIF-SNVBAGLBSA-N 232.283 2.229 30 50 BEEA C[C@@H](C#N)NC(=O)c1cc(F)ccc1Cl 308994479 PBYMLQXRDVBGFF-LURJTMIESA-N 226.638 2.121 30 50 BEEA Cc1cc(OC[C@@H]2CO2)c(F)cc1F 1857779540 HSAMVLQPPGUWIA-ZETCQYMHSA-N 200.184 2.051 30 50 BEEA Cc1nnn(/N=C/[C@@H]2CC[C@H]3C[C@@H]3C2)c1C 2325761491 AIZFFDNCPOAWCV-KBRUHMMKSA-N 218.304 2.165 30 50 BEEA CCN(CC)CC#C[C@](C)(OC(C)=O)C(C)C 2497877 ZTGMHGJKNMMXKN-AWEZNQCLSA-N 239.359 2.309 30 50 BEEA C=CC[C@H]1C=CC[C@H](CC=C)N1CCO 4157098 SVGVOQWEUWSJNS-STQMWFEESA-N 207.317 2.130 30 50 BEEA N#C/N=C(\Nc1cccnc1)Oc1ccccc1 34538286 QGVOAGRCOQNBBO-UHFFFAOYSA-N 238.250 2.410 30 50 BEEA N#Cc1ccc(NC[C@H]2CCCO2)c([N+](=O)[O-])c1 4088262 DLCNGXRVRXMLCA-SNVBAGLBSA-N 247.254 2.057 30 50 BEEA N#Cc1ccc(Br)c(F)c1 14989287 QBKXYSXQKRNVRQ-UHFFFAOYSA-N 200.010 2.460 30 50 BEEA in-vitro C#C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 57218772 IJHRDEPFBAXIMW-SNVBAGLBSA-N 209.289 2.267 30 50 BEEA in-vitro C=C[C@@]1(C)C(=O)[C@H]2[C@@H]1C=C[C@@]21OC1(C)C 71786448 XGIOUYUGPKWWDQ-HIAZDOBYSA-N 204.269 2.111 30 50 BEEA C=C(C)C[C@@H](C)C(=O)Nc1nccc(C)n1 194666404 OFZXASPCBZYVHD-SECBINFHSA-N 219.288 2.326 30 50 BEEA CC1(C)OB(C2=CCSC2)OC1(C)C 709695726 MBVXONDQJGUCAA-UHFFFAOYSA-N 212.123 2.291 30 50 BEEA CC(=O)/C(C)=N\Nc1ccc(C(C)=O)cc1 1772493201 XLVVBQYCVDTRDR-JYRVWZFOSA-N 218.256 2.266 30 50 BEEA COc1ccc(NC2=C(C(C)=O)C(=O)CC2)cc1 287582 ZBIZZCXLMWNSGJ-UHFFFAOYSA-N 245.278 2.313 30 50 BEEA C#CCSc1nnc(-c2ccc(O)cc2)o1 13123305 IKMRSFJGBAQXLP-UHFFFAOYSA-N 232.264 2.168 30 50 BEEA OC(/C=C/c1ccc(Cl)cc1)=N\c1nn[nH]n1 16246853 WYPYPQZRZBZLCS-ZZXKWVIFSA-N 249.661 2.155 30 50 BEEA N/C(COc1ccc(-c2ccccc2)cc1)=N\O 36230577 NFUOPNASNGXUOT-UHFFFAOYSA-N 242.278 2.479 30 50 BEEA C=C(C)[C@@H]1CC=C(CNC(=O)C#CC)CC1 1875380745 YGBDLLKFKXFQFH-CYBMUJFWSA-N 217.312 2.429 30 50 BEEA CCOC(=O)[C@@](C)(C#N)c1ccccc1 2043245 NMFVEAWKFOQTLE-LBPRGKRZSA-N 203.241 2.031 30 50 BEEA CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)C/C2=N\O 12377851 NSRBNLPONXTVQG-FXBXELPKSA-N 211.261 2.118 30 50 BEEA biogenic N#Cc1ccc(Br)c2nsnc12 575442731 ORLZWSSVSNUQAZ-UHFFFAOYSA-N 240.085 2.325 30 50 BEEA in-vitro CC(C)(C)OC(=O)N1CC2(CC[C@H]1C=O)CC2 1857786548 RPHHJZDTODUGME-JTQLQIEISA-N 239.315 2.365 30 50 BEEA Cc1cc(NC=C2C(=O)CC(C)(C)CC2=O)no1 204298 YFWXXGMKXNJULP-UHFFFAOYSA-N 248.282 2.237 30 50 BEEA Cc1nnc(C)n1/N=C/c1ccc(Cl)cc1 284697 CVUDGOXQFCIWKU-NTUHNPAUSA-N 234.690 2.431 30 50 BEEA CC[C@@H](Oc1ccccc1)/C(O)=N/CCOC 2774158 RTTSSSOSEKQUGS-GFCCVEGCSA-N 237.299 2.447 30 50 BEEA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C=O)CC1 100005533 GPDBIGSFXXKWQR-MGCOHNPYSA-N 227.304 2.269 30 50 BEEA in-vitro Cc1ccc(C)c(C(=O)/C=C/C(=O)O)c1 129062 YHCFVGCMSKTDFZ-AATRIKPKSA-N 204.225 2.127 30 50 BEEA in-vitro C#CCN(C)C(=O)C1CCC(C)(C)CC1 225385941 PFIJHRXPJXIFFR-UHFFFAOYSA-N 207.317 2.294 30 50 BEEA Fc1ccc2ncc(OC[C@H]3CO3)cc2c1 1875379654 SSINVAIPALIFFW-NSHDSACASA-N 219.215 2.152 30 50 BEEA CC1=C(Cl)C(=O)C(C)=C(Cl)C1=O 1722842 VCJSHLWROQUHPY-UHFFFAOYSA-N 205.040 2.164 30 50 BEEA C=C1CCC(C(=O)OCC)(C(=O)OCC)CC1 113192665 MMPRDFXZGFZXDN-UHFFFAOYSA-N 240.299 2.229 30 50 BEEA C=C(C)CNC(=O)N[C@H]1CC[C@@H](SC)C1 156861122 UIDARUVXVUJGAI-VHSXEESVSA-N 228.361 2.146 30 50 BEEA Cc1noc(N=C(O)C[C@H]2CCOC2)c1C 330198718 ULCVLKBIEHPAHJ-SECBINFHSA-N 224.260 2.306 30 50 BEEA CC#CC(=O)N(C)[C@@H]1C[C@H](OC)C1(CC)CC 801172504 TWVRWFCCYJFSPU-NEPJUHHUSA-N 237.343 2.062 30 50 BEEA Cc1cc2cc(OC[C@@H]3CO3)ccc2n1C 1875378365 BDKMMBVPGBPTGY-GFCCVEGCSA-N 217.268 2.264 30 50 BEEA CCOC(=O)c1sc(SC)c(C#N)c1N 125477 BMYKQPLSSCCDQS-UHFFFAOYSA-N 242.325 2.101 30 50 BEEA in-vitro O=C(NO)c1ccc(Cl)cc1Cl 4362809 ZHHUWPHSXFCRIP-UHFFFAOYSA-N 206.028 2.112 30 50 BEEA CCO[C@@H](C)c1nccn1CCCC#N 124244910 XFQKGRBHFNJJAJ-JTQLQIEISA-N 207.277 2.284 30 50 BEEA O/C(=N/C1(c2nc[nH]n2)CCC1)[C@H]1C[C@@H]1C1CC1 328995468 JPMXCYKMPMJCJJ-ZJUUUORDSA-N 246.314 2.187 30 50 BEEA CC1=NN([C@H](C#N)c2cccs2)CC1 9355831 FPQBPDWBRXBCTR-SECBINFHSA-N 205.286 2.394 30 50 BEEA CC#CC(=O)N(C)[C@@H](CC)c1ccncc1 788304985 DPFUVAQYHISGRF-LBPRGKRZSA-N 216.284 2.014 30 50 BEEA CCCCn1nnc2cc(C#N)ccc21 95217987 NBRSBMDPPDQTNK-UHFFFAOYSA-N 200.245 2.103 30 50 BEEA Cc1cc(O)cc(C)c1B1OC(C)(C)C(C)(C)O1 169993760 ZCBINMYCBLXSBG-UHFFFAOYSA-N 248.131 2.308 30 50 BEEA C[C@@H]1CCN(C)c2ccccc2N1CC#N 174795176 DOZJHPQKYKTCKA-LLVKDONJSA-N 215.300 2.245 30 50 BEEA COC(=O)CCCCCCCCC=O 16189793 LVPNLDGNIRVDRF-UHFFFAOYSA-N 200.278 2.479 30 50 BEEA in-vitro O=C1Nc2ccccc2/C1=N/c1ccc(O)cc1 18137759 ZJASRZFZRYISET-UHFFFAOYSA-N 238.246 2.465 30 50 BEEA in-vivo N#Cc1cncc(-c2ccc(C=O)cc2)c1 65337384 CNRZLMIBTWWUGG-UHFFFAOYSA-N 208.220 2.433 30 50 BEEA in-vitro C=CCN[C@H](C)CC(=O)Nc1cccc(F)c1 130751116 SNSVYHLNFIUTCE-SNVBAGLBSA-N 236.290 2.318 30 50 BEEA COc1cc(C)cc(B2OC(C)(C)C(C)(C)O2)c1 196004002 XBGRLNYRWRLBAI-UHFFFAOYSA-N 248.131 2.303 30 50 BEEA N#CCc1nc(C(F)(F)F)ccc1F 238626879 SMGNWNJJOLQRJY-UHFFFAOYSA-N 204.126 2.306 30 50 BEEA C[C@H]1C[C@@H](C(F)(F)F)n2ncc(C#N)c2N1 2537051 STXCXNZYLFKKMF-FSPLSTOPSA-N 230.193 2.062 30 50 BEEA C=CCN[C@H](c1cccnc1)C1CCOCC1 239667223 BPNOFDLXROQJSN-AWEZNQCLSA-N 232.327 2.325 30 50 BEEA CC#CC(=O)N[C@@H]1C[C@]1(C)c1ccc(F)c(F)c1 408515920 PZHKYLUVGJRFMZ-TZMCWYRMSA-N 249.260 2.134 30 50 BEEA C=C(C)C[C@@H](NC(=O)c1ccccc1C)C(=O)O 630316758 HLMUYFFUBCUQMJ-GFCCVEGCSA-N 247.294 2.144 30 50 BEEA CSc1cccc(NC(=O)CC#N)c1 467477 QFMKPKXRQUWOKB-UHFFFAOYSA-N 206.270 2.261 30 50 BEEA Cc1c(C#N)c(N)n(-c2ccc(C#N)cc2)c1C 6659444 WLEVIYVRXNIFFK-UHFFFAOYSA-N 236.278 2.420 30 50 BEEA CC(C)(C)OC(=O)COc1ccc(CC#N)cc1 34440074 AJEWOLARWFGZSH-UHFFFAOYSA-N 247.294 2.473 30 50 BEEA in-vitro N#Cc1ccc(N)c(C(F)(F)F)c1F 95828977 OGDQRXVOGXRLPX-UHFFFAOYSA-N 204.126 2.298 30 50 BEEA in-vitro C[C@@H]1[C@H]2C[C@@H]([C@H](CN(C)C)/C2=N/O)C1(C)C 100695248 RBUXPEMEPZKZHZ-WTLHKGAOSA-N 224.348 2.306 30 50 BEEA CC1(C)[C@@H](O)C[C@H]1Nc1ccc(F)cc1C#N 129378353 NASVWUUARZVBRW-NEPJUHHUSA-N 234.274 2.269 30 50 BEEA C#C[C@](C)(CC)NC(=O)c1cccs1 100188 DNNFAADMGZVOKA-LLVKDONJSA-N 207.298 2.280 30 50 BEEA O=CC1CCN(C(=O)OCc2ccccc2)CC1 158639 ZJQMLJFHCKTCSF-UHFFFAOYSA-N 247.294 2.234 30 50 BEEA in-vitro C=CCC(=O)N1CCO[C@H](Cc2ccccc2)C1 11842206 QRJCUNUGZGZBES-CQSZACIVSA-N 245.322 2.033 30 50 BEEA N/C(=N/O)c1ccc(OCc2ccccc2)cc1 16972664 QBOOJKVECPVATQ-UHFFFAOYSA-N 242.278 2.360 30 50 BEEA N#Cc1cnn(-c2ccc(Cl)cc2F)c1N 85397814 IZSQNIYRMTZVFY-UHFFFAOYSA-N 236.637 2.119 30 50 BEEA CN(C)c1ccccc1-c1cnn(CC#N)c1 1875330715 ANLOMVQLDDOSKU-UHFFFAOYSA-N 226.283 2.140 30 50 BEEA C=CCn1c([C@@H](C)O)nc2ccccc21 244620 WILMIIQJYNQBSA-SECBINFHSA-N 202.257 2.276 30 50 BEEA Oc1ccccc1/C=N\Cc1cccnc1 4760038 SAOJUHQWVNHEQP-GDNBJRDFSA-N 212.252 2.406 30 50 BEEA C=CCOc1ccc(C(=O)NCC)cc1 4868489 NJSCRZCBOHMGGH-UHFFFAOYSA-N 205.257 2.001 30 50 BEEA Cc1nc(NCC#N)c2c(C)csc2n1 225618903 ZWVLDKIOPRHJGQ-UHFFFAOYSA-N 218.285 2.244 30 50 BEEA CCC(O)(C#CCN1CCCCC1)CC 251719 CWLHFLKRKJLNOA-UHFFFAOYSA-N 209.333 2.027 30 50 BEEA C[C@@H]1[C@@H](NC(=O)CSCC#N)CCC[C@H]1C 248773510 RJCHOCZPIJPXNG-VWYCJHECSA-N 240.372 2.184 30 50 BEEA COC[C@@H]1CCCCN(c2cccnc2C#N)C1 377999662 XPEDICWWSVNZAB-GFCCVEGCSA-N 245.326 2.206 30 50 BEEA C=CC(=O)N1CCC[C@H]1c1cccc(C#N)c1 2325898930 FIYXNTSBRQSSTL-ZDUSSCGKSA-N 226.279 2.408 30 50 BEEA C=CCNC(=S)Nc1ccccc1C 2905463 BTAFYYYDRHFFDV-UHFFFAOYSA-N 206.314 2.467 30 50 BEEA CC(C)(C)OC(=O)N1CCC(S)CC1 36533273 USYCVFFWCMHPPG-UHFFFAOYSA-N 217.334 2.316 30 50 BEEA in-vitro CN(C)/C=N/CCCOc1ccccc1 96027248 FQMVNWOPXCJAPU-ACCUITESSA-N 206.289 2.045 30 50 BEEA C=CC[C@H]1C=CC[C@@H](CC=C)N1CCO 264988 SVGVOQWEUWSJNS-QWHCGFSZSA-N 207.317 2.130 30 50 BEEA COc1ccc(/C=N/c2cccnc2N)cc1 366806 LBKYVXICHGESFA-CXUHLZMHSA-N 227.267 2.423 30 50 BEEA N#Cc1cnn(-c2ccc(F)c(Cl)c2)c1N 1023854 CQCMIVONXGCSME-UHFFFAOYSA-N 236.637 2.119 30 50 BEEA N#Cc1ccc2[nH]c(C(F)(F)F)nc2c1 2038547 PMISAFNVEGVLSS-UHFFFAOYSA-N 211.146 2.453 30 50 BEEA CCNC(=S)N/N=C/c1cccc(Cl)c1 2390774 ZAHRCDLRWIQMQR-NTUHNPAUSA-N 241.747 2.158 30 50 BEEA CN/C(=N/c1cc(C)no1)c1ccccc1 12504977 MOSWWFHZRNXUOV-UHFFFAOYSA-N 215.256 2.281 30 50 BEEA in-vitro O=C1/C(=C/c2ccccn2)Oc2cc(O)ccc21 13042897 ZPLWADJKSRNLQP-QPEQYQDCSA-N 239.230 2.403 30 50 BEEA CC1(C)COB(c2cncc3ccccc23)OC1 169743685 AQEZCUCPPAKCLQ-UHFFFAOYSA-N 241.099 2.003 30 50 BEEA in-vitro CC1(C)OB(c2cc(F)ccc2F)OC1(C)C 169747275 WNHQMCOFRAYOJV-UHFFFAOYSA-N 240.058 2.264 30 50 BEEA in-vitro N#Cc1cc(CN[C@@H]2CCC[C@H]2C#N)ccc1F 236206381 ILIBDTFAHUHXFD-SMDDNHRTSA-N 243.285 2.479 30 50 BEEA CC1(C)C[C@H](C=O)N(C(=O)OC(C)(C)C)C1 238142278 YAOIGHGUUSCYRF-SECBINFHSA-N 227.304 2.221 30 50 BEEA CC(C)n1cnc(C(=O)N[C@H](C#N)C(C)(C)C)c1 282863627 ULJLLNSFTOGRLU-LLVKDONJSA-N 248.330 2.132 30 50 BEEA COc1ccc(-c2cncc(C#N)n2)cc1OC 337895 NOSFWVRBNCBKOC-UHFFFAOYSA-N 241.250 2.032 30 50 BEEA C#CCSc1nc2c(cc1C#N)CCC2 2061059 JNRJOWAHYQAQFC-UHFFFAOYSA-N 214.293 2.167 30 50 BEEA C=CCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-] 2773803 MJZAVFJYGFWEGB-UHFFFAOYSA-N 240.646 2.164 30 50 BEEA C#CCOc1ccc(Cl)cc1/C=N/O 6261676 YYSACDVOGXGWEO-KPKJPENVSA-N 209.632 2.160 30 50 BEEA N#Cc1sc(Br)c2c1OCCO2 12370580 CNYIRGSQBVJHBW-UHFFFAOYSA-N 246.085 2.153 30 50 BEEA COc1ccc(/C=[N+](\C)[O-])c2ccccc12 25757182 BJZQBNBZOUACST-NTEUORMPSA-N 215.252 2.407 30 50 BEEA C[Si](C)(C)c1cncc([Si](C)(C)C)c1C#N 169879023 OACKXRICLZHJSJ-UHFFFAOYSA-N 248.478 2.044 30 50 BEEA N#Cc1cccc(-c2nccn2[C@H]2CCOC2)c1 1940196656 YBVXNDBJHBLJTK-ZDUSSCGKSA-N 239.278 2.383 30 50 BEEA C=CCNC(=O)[C@H](C)Oc1cccc(C)c1 33671904 VWDFIAICUYLJFN-NSHDSACASA-N 219.284 2.065 30 50 BEEA O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1O 73321 NWYOXTXLCOKUMR-UHFFFAOYSA-N 247.637 2.478 30 50 BEEA O=C(O)c1ccc(C#Cc2ccccc2)o1 161506 HFYACYZCOUYIFR-UHFFFAOYSA-N 212.204 2.378 30 50 BEEA in-vitro CCOC(=O)/C(C)=N\Nc1ccccc1 12366800 NRHLGLQBPHEKMF-XFXZXTDPSA-N 206.245 2.038 30 50 BEEA biogenic CCN(CC#N)Cc1cc(F)ccc1C 129164079 PCIIURJYROPYKA-UHFFFAOYSA-N 206.264 2.480 30 50 BEEA CCOC(=O)[C@@H]1c2ccccc2C=C[C@@H]1C#N 333783 LXHFUJZYPRCIOK-YPMHNXCESA-N 227.263 2.500 30 50 BEEA Cc1c(F)cccc1B1OC(C)(C)C(C)(C)O1 211405555 WKWHYYLQFKUDOT-UHFFFAOYSA-N 236.095 2.433 30 50 BEEA in-vitro C=C(C)C[C@H]1CC[C@H](C(=O)OCC)C1=O 43199009 BIKLCFWNNNNIID-ZJUUUORDSA-N 210.273 2.111 30 50 BEEA CCOC(=O)n1c(CC#N)nc2ccccc21 520481 ALKKJBLBDFUTKK-UHFFFAOYSA-N 229.239 2.107 30 50 BEEA N#CCOc1ccc(Br)cc1 3165138 PMDDXFGYBKIPKR-UHFFFAOYSA-N 212.046 2.351 30 50 BEEA in-vitro C[C@H](C#N)CNC1CCC2(CC1)CSC2 952995656 TZELVMKBKPAUKN-SNVBAGLBSA-N 224.373 2.411 30 50 BEEA N#Cc1cc(Br)cc(C#N)c1 40448501 KEODZYDOBHDZOT-UHFFFAOYSA-N 207.030 2.192 30 50 BEEA in-vitro c1ccc(C/N=C2/NC[C@@H]3CCCC[C@@H]3N2)cc1 1775998515 YAOBMUDSVQKGHJ-KBPBESRZSA-N 243.354 2.294 30 50 BEEA C=C(C)COc1c(C=O)cccc1OC 19094059 AVRUZEFBLUNACM-UHFFFAOYSA-N 206.241 2.463 30 50 BEEA in-vitro C[C@@H]1N=C(O)CC[C@@H]1/N=C(/O)[C@H]1C[C@@H]1C1CC1 329157175 DAQVVCWPQNNJDC-VFRUTBLMSA-N 236.315 2.496 30 50 BEEA N#Cc1cccnc1N[C@H]1CC[C@H](F)C1 335886660 FDLYVQNVFMHPMT-UWVGGRQHSA-N 205.236 2.256 30 50 BEEA C=C1N2CCC(CC2)[C@]1(O)c1ccccc1 260935 ZZNFAHFZYUQEAO-CQSZACIVSA-N 215.296 2.114 30 50 BEEA CCNC(=S)N/N=C/c1ccccc1Cl 2521759 WNJWIIPKTWANJT-NTUHNPAUSA-N 241.747 2.158 30 50 BEEA C=CCNC(=O)NC12CC3CC(CC(C3)C1)C2 4174959 ZTPXBSUYGQBSCL-UHFFFAOYSA-N 234.343 2.440 30 50 BEEA C=CCN(CC=C)C(=O)c1c(CC)noc1C 16580214 OTOUNYWDVSHVOY-UHFFFAOYSA-N 234.299 2.360 30 50 BEEA CCOC(=O)[C@H](CC#N)c1ccccc1 34626311 WXZDAIPLXIWVDP-LLVKDONJSA-N 203.241 2.247 30 50 BEEA in-vitro Cc1cc(C(=O)c2ccc(C#N)cc2)ccn1 45038505 MSBGLMFSXKALPS-UHFFFAOYSA-N 222.247 2.493 30 50 BEEA [N-]=[N+]=N/C(=N/O)c1cccc([N+](=O)[O-])c1 669374510 IMMIZKGOLRXWSG-JXMROGBWSA-N 207.149 2.041 30 50 BEEA C=CCNC(=O)Nc1cc(C)ccc1OC 2171847 OEAAGBMOXCKQHN-UHFFFAOYSA-N 220.272 2.311 30 50 BEEA CC1(C)CCCN(C(=O)c2ccsn2)[C@H]1C#N 296586720 FENNGCAUTGWJHC-JTQLQIEISA-N 249.339 2.297 30 50 BEEA O/N=C/c1c(F)cccc1Br 72265893 YJPYUCCJWGUXAA-ONNFQVAWSA-N 218.025 2.396 30 50 BEEA in-vitro C=C1CC(=O)N(c2cccc(Cl)c2)C1=O 113866393 RBZUQLXAEPRQHU-UHFFFAOYSA-N 221.643 2.160 30 50 BEEA C[C@H]1CCCN2C(=NCc3ccccc3)NC[C@H]12 1875278859 QGUANGIWOIULGI-GXTWGEPZSA-N 243.354 2.246 30 50 BEEA COc1cncc(NC(=O)OC(C)(C)C)c1C#N 35270295 BTDPKKLTFIYIHV-UHFFFAOYSA-N 249.270 2.309 30 50 BEEA in-vitro CC(=O)N[C@@H](C#N)[C@@H]1CCCc2ccc(C)cc21 45027510 VWJPVPAIZOVZSQ-HIFRSBDPSA-N 242.322 2.443 30 50 BEEA C#CCCSc1nnc(SC)s1 148337239 BKIWOUWDABVHCT-UHFFFAOYSA-N 216.356 2.375 30 50 BEEA N#Cc1ncc(C(F)(F)F)cc1-n1ccnc1 261494891 PYWYRSPSNHGORB-UHFFFAOYSA-N 238.172 2.158 30 50 BEEA OC1=NC[C@H](/N=C(/O)[C@H]2Cc3ccccc32)C1 329472488 ZKYGVCAGWGFPIM-KOLCDFICSA-N 230.267 2.012 30 50 BEEA CC#CC(=O)N(C)[C@H](C)CCc1ccc(O)cc1 1875370427 OHLINSOIDYHXOM-GFCCVEGCSA-N 245.322 2.195 30 50 BEEA N#Cc1ccccc1NC(=O)c1ccco1 143466 QCNXVZBZYFOHMV-UHFFFAOYSA-N 212.208 2.404 30 50 BEEA C=CCn1c(S)nnc1-c1cccs1 304209 PKFGYLPKWBDFLD-UHFFFAOYSA-N 223.326 2.481 30 50 BEEA in-vitro C#CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1 2156401 RUJMFXQCSVIWGW-UHFFFAOYSA-N 233.223 2.163 30 50 BEEA CC(C)(C)c1ccc(S(=O)(=O)CC#N)cc1 2561528 UKRHKLHRSIUATR-UHFFFAOYSA-N 237.324 2.281 30 50 BEEA N/N=C(\C(=O)c1ccccc1)c1ccc(F)cc1 4558271 FUNLWLIXDHAELY-LGMDPLHJSA-N 242.253 2.371 30 50 BEEA Cc1cc(C)c(C(=O)/C=C/c2ccco2)c(=O)[nH]1 12410309 SBFASELZJAXTPY-AATRIKPKSA-N 243.262 2.481 30 50 BEEA CCN(/N=C\c1cc[n+]([O-])cc1)c1ccccc1 43761430 NUWCAWZNAOBRPU-QINSGFPZSA-N 241.294 2.180 30 50 BEEA CCC(=O)N1CCc2ccccc2[C@@H]1C#N 477292 LGQXFHDNYCTHHE-LBPRGKRZSA-N 214.268 2.046 30 50 BEEA C=CC[C@@H]1Nc2ccccc2[C@@H]1CCN 5725874 ZYEPAWDPHHIWDP-RYUDHWBXSA-N 202.301 2.489 30 50 BEEA COc1cc([C@H](C#N)N2CCCCC2)ccc1O 49949249 LRYNJESMABQHGG-LBPRGKRZSA-N 246.310 2.451 30 50 BEEA CCOC(=O)[C@H]1C[C@@H](/C=N/O)C2=C1[C@H]1CC[C@H]2C1 257358471 URRZPINHJXDAII-CMUFZZSBSA-N 249.310 2.372 30 50 BEEA CC1(C)C[C@H](C=O)CN(C(=O)OC(C)(C)C)C1 258161973 FXGJWKFGEZKWCW-JTQLQIEISA-N 241.331 2.469 30 50 BEEA CC(C)(C)OC(=O)Nc1cnc(C#N)c(F)c1 261507801 MLUAPPBTPCTYCF-UHFFFAOYSA-N 237.234 2.439 30 50 BEEA C/C(=N\O)c1nsc(Nc2ccccc2)n1 5223183 REXSKLYLZGMAFL-NTUHNPAUSA-N 234.284 2.480 30 50 BEEA O=C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 6667031 QKGTVOXHDCVOAW-CYBMUJFWSA-N 247.294 2.234 30 50 BEEA in-vitro C/C(=N\Nc1cccc2cccnc12)C(=O)O 12350411 SXSBOBCUDWSTJZ-RIYZIHGNSA-N 229.239 2.107 30 50 BEEA CNCC#CCOc1ccc(Cl)c(C)c1 16622252 HGGIIUBKVCIRFG-UHFFFAOYSA-N 223.703 2.250 30 50 BEEA C=CCNC(=O)N[C@H]1CCCC(F)(F)C1 336346669 NBNOVBFKWRKEML-QMMMGPOBSA-N 218.247 2.050 30 50 BEEA CCCOC[C@@H]1CCN(c2ncccc2C#N)C1 670455893 RQGUWTVXJLMGTN-GFCCVEGCSA-N 245.326 2.206 30 50 BEEA CC(C)(C)OC(=O)N1CC2(CC[C@@H]1C=O)CC2 1857786550 RPHHJZDTODUGME-SNVBAGLBSA-N 239.315 2.365 30 50 BEEA CCOC(=O)c1cc2cc(C#N)ccc2[nH]1 2534108 VZSOXWAHGVEQOT-UHFFFAOYSA-N 214.224 2.216 30 50 BEEA in-vitro Cc1ccccc1O[C@@H](C)/C(O)=N/c1ncn[nH]1 4832719 LEBAOHSNWWLOKV-VIFPVBQESA-N 246.270 2.169 30 50 BEEA C=CCNC(=O)[C@@H](C)Oc1ccc(CC)cc1 6743307 GFGOPLNJTHFKBK-LLVKDONJSA-N 233.311 2.319 30 50 BEEA [N-]=[N+]=Nc1cc2c(cc1[N+](=O)[O-])OCCO2 36644258 CPBVECIRFQFMHQ-UHFFFAOYSA-N 222.160 2.308 30 50 BEEA C=CCC(C(=O)OCC)(C(=O)OCC)C(C)C 122661823 QGNLWDKSPVNFGI-UHFFFAOYSA-N 242.315 2.331 30 50 BEEA in-vitro O=CC[C@H]1[C@@H]2C[C@@H]3[C@H]4[C@@H]5[C@@H](C[C@H]1[C@@H]5[C@H]24)[C@@H]3CC=O 257358067 RLDFTJFVTSJFSL-KNDOPXDZSA-N 244.334 2.175 30 50 BEEA O/C(C[C@@H]1CCOC1)=N/CCc1nccs1 329834350 LCVPVFNGXFVYKJ-VIFPVBQESA-N 240.328 2.069 30 50 BEEA CCOC(=O)[C@@H](C#N)c1ccc2ccccc2n1 392804 ZRSWXKLCOLZXRC-NSHDSACASA-N 240.262 2.405 30 50 BEEA CN(CC#C[C@](C)(O)C1CC1)C1CCCCC1 5696826 VEMZWIVQFPJYBU-HNNXBMFYSA-N 235.371 2.415 30 50 BEEA IC#Cc1ccsc1 98044478 XVCYDJAPZQAUPK-UHFFFAOYSA-N 234.061 2.492 30 50 BEEA C=C(C)CNC(=O)N[C@@H]1CC[C@@H](SC)C1 156861000 UIDARUVXVUJGAI-NXEZZACHSA-N 228.361 2.146 30 50 BEEA Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1O 169743294 TYCKOBOJYNRIBO-UHFFFAOYSA-N 248.131 2.308 30 50 BEEA in-vitro Cc1c(C#N)cccc1B1OC(C)(C)C(C)(C)O1 170022848 IHKQPZXLCHYHGK-UHFFFAOYSA-N 243.115 2.166 30 50 BEEA in-vitro CC1(C)CC(=O)c2ccc(C#N)cc2O1 196268305 CDRFBUBCMVKJFC-UHFFFAOYSA-N 201.225 2.302 30 50 BEEA in-vitro C#CCN(C)C(=O)c1ccc(Cl)cc1C 234245103 JVCVKCCQLOSRSF-UHFFFAOYSA-N 221.687 2.354 30 50 BEEA CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]3O[C@H]3C[C@H]2C1 261361078 FQAOKXBZPVNBJE-NAKRPEOUSA-N 239.315 2.031 30 50 BEEA C=C(C)C[C@@H](C)C(=O)N1CCC[C@@H]1CC(=O)O 262918520 KGTKSWZTBSAPKD-GHMZBOCLSA-N 239.315 2.054 30 50 BEEA C=CCc1c(C)nc(-c2ccccc2)nc1NN 244240 CMAOOHBCBYOSHV-UHFFFAOYSA-N 240.310 2.466 30 50 BEEA Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C=O 307078072 GQYGIWURVFRSCU-UHFFFAOYSA-N 246.115 2.107 30 50 BEEA C=C(C)C[C@@H](C)C(=O)N1CCC[C@H]1CC(=O)O 262918522 KGTKSWZTBSAPKD-MNOVXSKESA-N 239.315 2.054 30 50 BEEA CN(C)c1cc(C(F)(F)F)cc(C#N)n1 91696093 SNZOYGXACFHHSG-UHFFFAOYSA-N 215.178 2.038 30 50 BEEA CC(C)n1ccc(-c2cc(C#N)ccn2)n1 1242452820 UOINXQMTODSGDM-UHFFFAOYSA-N 212.256 2.398 30 50 BEEA CC#CC(=O)NC1(c2ccccc2OC)CCC1 1321269607 WKNPWAPACHKGNU-UHFFFAOYSA-N 243.306 2.214 30 50 BEEA N#Cc1c(F)cccc1N1CCOC2(CCC2)C1 270766490 FSDNRFNFPSMMRB-UHFFFAOYSA-N 246.285 2.457 30 50 BEEA Cc1cc(Nc2nn(C)c(N)c2C#N)ccc1F 4110041 HQUJUMKOAQQZMO-UHFFFAOYSA-N 245.261 2.065 30 50 BEEA COc1cccc(C2(C#N)CCN(C)CC2)c1 4512181 COYLNHITVXBZPK-UHFFFAOYSA-N 230.311 2.182 30 50 BEEA in-vitro C=CCNC(=O)[C@H](CC)Oc1ccc(C)cc1 8499962 OAYGCTHJKITCQS-ZDUSSCGKSA-N 233.311 2.455 30 50 BEEA N#Cc1cc(Cc2ccc(N)c(C#N)c2)ccc1N 61507 BXERHCITLNBIMV-UHFFFAOYSA-N 248.289 2.185 30 50 BEEA N#Cc1cccc([N+](=O)[O-])c1Br 114801863 NPKQCTPNOSIKCZ-UHFFFAOYSA-N 227.017 2.229 30 50 BEEA in-vitro N#CCC(=O)N1CCSC[C@@H]1c1ccccc1 153832342 UIVNJPWFMYUIMN-GFCCVEGCSA-N 246.335 2.217 30 50 BEEA C[Si](C)(C)C#Cc1ccc(CN)cc1 170027084 PRIMLIQJCZQUST-UHFFFAOYSA-N 203.361 2.374 30 50 BEEA in-vitro Cc1ccc(S(=O)(=O)OCCN=[N+]=[N-])cc1 34519774 AWBYNTHBIFCMFC-UHFFFAOYSA-N 241.272 2.011 30 50 BEEA N#CCCN(CCC#N)C(=O)c1cccs1 2854945 SLFRYIVWTBOXJK-UHFFFAOYSA-N 233.296 2.018 30 50 BEEA CCOC(=O)[C@@H](CC#N)c1ccccc1 34626310 WXZDAIPLXIWVDP-NSHDSACASA-N 203.241 2.247 30 50 BEEA in-vitro Cc1nccc(-c2ccccc2)c1/C(N)=N\O 72447015 KWDVQOKMEKRQHS-UHFFFAOYSA-N 227.267 2.152 30 50 BEEA CCON=C1CC(C)(C)Cc2nc(N)sc21 245239940 HOQDMDHFRAIQFJ-UHFFFAOYSA-N 239.344 2.438 30 50 BEEA C=CCN(Cc1ccccc1F)[C@H](C)C(=O)O 262242508 OEMGBXAMDXHZRM-SNVBAGLBSA-N 237.274 2.287 30 50 BEEA Cc1ccn(Cc2cccs2)c(=O)c1C#N 685939851 DAKGKCSBWWLCFT-UHFFFAOYSA-N 230.292 2.138 30 50 BEEA C=CCn1ncc2ccc(NC(=O)C=C)cc21 1120462472 QIKFCPLRNZBAME-UHFFFAOYSA-N 227.267 2.347 30 50 BEEA N#Cc1ccc(N[C@H]2CCCC[C@H]2CCO)nc1 1615554607 UZWISXYQFYBKER-STQMWFEESA-N 245.326 2.306 30 50 BEEA CC#CC(=O)N[C@@H]1CCCC[C@H]1P(C)(C)=O 1875376777 IDIQVVDSFCUSIY-GHMZBOCLSA-N 241.271 2.060 30 50 BEEA N#Cc1coc2cc(Cl)ccc2c1=O 36150009 YIVADQOZNAVNHS-UHFFFAOYSA-N 205.600 2.318 30 50 BEEA Cc1nccn1Cc1cccc(F)c1C#N 336096064 DOYCFEPBNVMCMU-UHFFFAOYSA-N 215.231 2.251 30 50 BEEA CCOC(=O)c1cc(C)[nH]c(=S)c1C#N 128935 WBMMFDGNOQLZNF-UHFFFAOYSA-N 222.269 2.101 30 50 BEEA in-vitro CCN(CC)c1ccc(/C=N/n2cnnc2)cc1 135305 WSGBPNOYRWKJBL-CXUHLZMHSA-N 243.314 2.007 30 50 BEEA Clc1nccnc1N/N=C/c1ccco1 4947222 LXMIKUJWWQXTNH-AWNIVKPZSA-N 222.635 2.169 30 50 BEEA C#CCOc1ccc(C(=O)N2CCCCC2)cc1 6743614 KFEDGMDBSYKYAU-UHFFFAOYSA-N 243.306 2.325 30 50 BEEA C#CCOc1ccc(C(=O)NCC(C)C)cc1 6747560 CEGAUHHUMNYTRZ-UHFFFAOYSA-N 231.295 2.084 30 50 BEEA CCOC(=O)/C=C/c1ccccc1C#N 38609548 JTCIMTCOXPDDFV-BQYQJAHWSA-N 201.225 2.135 30 50 BEEA in-vitro N#CCCN(Cc1cncc(F)c1)CC1CC1 225614253 NISPOWBTOZDMCV-UHFFFAOYSA-N 233.290 2.346 30 50 BEEA COC1=CC(=O)[C@H]2[C@@H]1[C@H]1CC[C@H]2C12CC2 257356142 GDZFHOXOQPMWBN-VZJNWSLWSA-N 204.269 2.152 30 50 BEEA CC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1 762952 LNEORDPBXILARP-GFCCVEGCSA-N 246.335 2.068 30 50 BEEA C[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 170008256 IDTMWMRHIRWSDU-SNVBAGLBSA-N 247.147 2.006 30 50 BEEA c1cc(OC[C@H]2CO2)c2cccnc2c1 34408641 MMRYHBTWIHLITG-SECBINFHSA-N 201.225 2.012 30 50 BEEA in-vitro CC1(C)OB(c2ccsc2)OC1(C)C 169747437 HQXQOBAEDQBINI-UHFFFAOYSA-N 210.107 2.047 30 50 BEEA in-vitro CCCCCCCCNC(=O)CC(C)=O 2170593 SBRSBZFHCZGBFT-UHFFFAOYSA-N 213.321 2.442 30 50 BEEA Cc1cc(Nc2c(C#N)c(N)nn2C)ccc1F 4110042 GNYBZJNZPUVOJU-UHFFFAOYSA-N 245.261 2.065 30 50 BEEA N/N=C(/c1ccc(Cl)cc1)c1cccnc1 4529793 HGAAMDQBKHEWPO-VBKFSLOCSA-N 231.686 2.446 30 50 BEEA Cc1ccc(-n2nc(C)c(C#N)c2N)c(C)c1 38537037 QVKVGGICIOTHOU-UHFFFAOYSA-N 226.283 2.251 30 50 BEEA N/C(=N\Cc1ccc(C(F)F)cc1)NC1CC1 184847151 AXNPQQMYTMGDEO-UHFFFAOYSA-N 239.269 2.191 30 50 BEEA CN(C[C@@H]1CCCO1)c1cccc(C#N)c1C#N 253431922 VJEYAENRIUQMNL-LBPRGKRZSA-N 241.294 2.045 30 50 BEEA C[C@]1(F)CCCN(C(=O)CCCC#N)C1 336305835 IFPGLEIAUYORRU-NSHDSACASA-N 212.268 2.031 30 50 BEEA CCn1nc(C)cc1-c1cnn([C@H](C)C#N)c1 600794073 SRFIPAGSIJBTNY-SNVBAGLBSA-N 229.287 2.160 30 50 BEEA CC(C)[C@@H](O)C1(CNc2ncccc2C#N)CC1 271805641 LLUUTLCFVGBLEO-GFCCVEGCSA-N 245.326 2.162 30 50 BEEA Cc1nc(NCC2(CO)CC2)c(C#N)c(C)c1C 534650047 JPKAKSVMDATYPU-UHFFFAOYSA-N 245.326 2.063 30 50 BEEA N#C[C@]1(F)CCN(Cc2n[nH]c3ccccc23)C1 615651530 TVDYBPUHZOFLSV-CYBMUJFWSA-N 244.273 2.000 30 50 BEEA CCc1ccc(NC(=O)CSCC#N)cc1 1892706 ABXYYHIIJMUFFD-UHFFFAOYSA-N 234.324 2.444 30 50 BEEA C=CCN(CCO)Cc1cc(F)ccc1C 163296690 DMPAVIQTOGMAPX-UHFFFAOYSA-N 223.291 2.114 30 50 BEEA CCCc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2 8828565 SSXDTKWIPGAXBK-UHFFFAOYSA-N 246.310 2.050 30 50 BEEA CCCC[C@@H]1CN/C(=N/Cc2ccccc2)N1 1775998150 UAGWAJDXQXISNK-CYBMUJFWSA-N 231.343 2.294 30 50 BEEA COc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1 2385491 NOQBWLUWAXRSBI-KPKJPENVSA-N 248.311 2.140 30 50 BEEA C#CCOc1ccc2c3c(c(=O)oc2c1)CCC3 2883600 ZUGYYQNUMLDTOM-UHFFFAOYSA-N 240.258 2.294 30 50 BEEA C=CC/N=C(\S)Nc1cccc(N)c1 13496772 HWKFPIGVGLBKTI-UHFFFAOYSA-N 207.302 2.153 30 50 BEEA COP(=O)(/N=C(\O)c1ccccc1)OC 13739037 IJZVLPFIUWFOFA-UHFFFAOYSA-N 229.172 2.392 30 50 BEEA in-vitro CC1(C)C[C@H](Nc2ccc(C#N)cn2)CCO1 160668839 ZJLIJSIQZVRORC-LLVKDONJSA-N 231.299 2.323 30 50 BEEA CC1(C)OB(c2ccc3c(c2)COC3)OC1(C)C 211234518 JHDYIHQRIANGLR-UHFFFAOYSA-N 246.115 2.016 30 50 BEEA N#Cc1ccc(C(=O)N2C[C@@H]3CCC[C@H]32)s1 336305676 GCOSRQDMBSINIE-WCBMZHEXSA-N 232.308 2.244 30 50 BEEA C=CCOc1ccccc1OC[C@@H]1CO1 2564772 FZONULHLKBOHHY-JTQLQIEISA-N 206.241 2.029 30 50 BEEA in-vitro Cc1cccc(/C=N/Nc2ccccn2)n1 4982577 KWLARNLYUWUTFK-NTEUORMPSA-N 212.256 2.231 30 50 BEEA C=C(C(=O)OC)[C@H](O)c1ccc(Cl)cc1 19835996 GBKHNNKNMGBHSY-JTQLQIEISA-N 226.659 2.103 30 50 BEEA Cn1cnc2cc(C#N)cc(Br)c21 95496061 PSBXYCFAHFQBOB-UHFFFAOYSA-N 236.072 2.207 30 50 BEEA C=C/C(O)=N/[C@H](c1cnn(C)c1)C(F)(F)F 328597161 FBPIFNWKZNFJBV-MRVPVSSYSA-N 233.193 2.166 30 50 BEEA OC1=N[C@@H](/C(O)=N/CC2(C3CC3)CC2)CC1 328695885 DDBIXRAAHRSNBC-SECBINFHSA-N 222.288 2.252 30 50 BEEA CCC#CCN(CCO)Cc1ccc(F)cc1 1529168095 XCOZOMCMSOBABD-UHFFFAOYSA-N 235.302 2.033 30 50 BEEA CNc1ccccc1B1OC(C)(C)C(C)(C)O1 170003113 UQVZMURCPCTKTK-UHFFFAOYSA-N 233.120 2.028 30 50 BEEA CC[C@H](C)OS(=O)(=O)c1ccc(C)cc1 2506791 AYHWQTQILBGWRN-JTQLQIEISA-N 228.313 2.499 30 50 BEEA in-vitro C=C1CCN(C(=O)[C@H](C)C(C)(F)F)CC1 334443989 DKPPRTALAARBBT-VIFPVBQESA-N 217.259 2.456 30 50 BEEA O=CCc1c(Br)cccc1[N+](=O)[O-] 196739975 OOKCQYFQNZMYAK-UHFFFAOYSA-N 244.044 2.099 30 50 BEEA C=C(CN(C)Cc1c(F)cccc1F)C(=O)O 2325852276 YIIPLTLCMUOCTJ-UHFFFAOYSA-N 241.237 2.037 30 50 BEEA C#CCN(C(=O)[C@@H](C)CC(=C)C)C1CSC1 585126874 KGKINJHXGWGXDU-NSHDSACASA-N 237.368 2.166 30 50 BEEA CCOC(=O)[C@H]1C(C)=CC(=O)C[C@H]1C(C)C 472800 QBMOPULUXAKJTR-RYUDHWBXSA-N 224.300 2.357 30 50 BEEA biogenic C=CCOc1cn(-c2ccccc2)nc1C(=O)O 8728663 KSCGHLZOTNDTHK-UHFFFAOYSA-N 244.250 2.135 30 50 BEEA CSc1nn2c(C)c(C)c(C)nc2c1C#N 8925746 IXSBWIZXXOSYRA-UHFFFAOYSA-N 232.312 2.248 30 50 BEEA CCOC(=O)/C=N\[C@H](C)c1ccccc1 141501351 VHFZIBNRJPBOBX-PEHNMLCRSA-N 205.257 2.382 30 50 BEEA OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 80720272 XZNOAVNRSFURIR-UHFFFAOYSA-N 236.033 2.404 30 50 BEEA in-vitro CC1(C)OB(c2cc3ncccc3o2)OC1(C)C 169745857 NCPRRWXGBQZDIU-UHFFFAOYSA-N 245.087 2.127 30 50 BEEA CC(C)(C)OC(=O)N[C@H]1C[C@H](CC#N)C1 1775954970 CGRMLTVZKMRNRN-KYZUINATSA-N 210.277 2.203 30 50 BEEA CC(=O)c1cn(C(C)=O)c2cc(C#N)ccc12 19894169 HYIYJYHZMJYUBV-UHFFFAOYSA-N 226.235 2.376 30 50 BEEA CC#CC(=O)N[C@H](C)CCC1CCCC1 408515883 ANIUTGJNOHHKNF-LLVKDONJSA-N 207.317 2.485 30 50 BEEA CC#CC(=O)N[C@H]1C[C@H](c2ccccc2OC)C1 1875371341 XPFXWLWLMGLJTO-HAQNSBGRSA-N 243.306 2.081 30 50 BEEA CCCOC(=O)[C@@H]1O[C@@]1(C)c1ccccc1 1695150 GLOUBERQTNNKJT-AAEUAGOBSA-N 220.268 2.254 30 50 BEEA CC(=O)O[C@](C)(C#CCN1CCCC1)C(C)C 5384580 CRDATSKIRMKMGS-CQSZACIVSA-N 237.343 2.063 30 50 BEEA COc1cc(C#N)ccc1N1CCCC1 95494782 XRKHRCVWQIBKPW-UHFFFAOYSA-N 202.257 2.167 30 50 BEEA CN(C)/C=C/C(=O)/C=C/c1ccc(F)cc1 1389298 PLHISVOJZASQEM-CPSCNVPRSA-N 219.259 2.483 30 50 BEEA C=CCNC(=S)Nc1cccc(C(C)=O)c1 2167525 WRHAGJCMAVKAIL-UHFFFAOYSA-N 234.324 2.362 30 50 BEEA COC(=O)c1ccc(ON=C(C)C)cc1 34925449 ZIZVNGGDXVPMIG-UHFFFAOYSA-N 207.229 2.248 30 50 BEEA C=C1CN(C(=O)OCc2ccccc2)C1 95829411 HPAXEPGOVIEEQX-UHFFFAOYSA-N 203.241 2.195 30 50 BEEA in-vitro C=CC[C@H](C)NC(=O)NCCc1cccc(O)c1 117043963 LXZLINQIHDCLDE-NSHDSACASA-N 248.326 2.199 30 50 BEEA Cc1cscc1B1OC(C)(C)C(C)(C)O1 169747215 XXSMGZQARORQMO-UHFFFAOYSA-N 224.134 2.356 30 50 BEEA in-vitro CC[C@@H](C)Oc1ccc(C(=O)NCC#N)cc1 175984719 MXCUETAXVQZCTQ-SNVBAGLBSA-N 232.283 2.117 30 50 BEEA C=C1CCN(c2ncc(Cl)cn2)CC1 253427975 BWTZBZNQVNSBNA-UHFFFAOYSA-N 209.680 2.286 30 50 BEEA N#Cc1cc(C(=O)O)cc(Br)c1F 263623243 FXALVRUMXIYQES-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA N#Cc1ccccc1NC(=O)c1cccnc1 308953 JZMLNWODSLVDBB-UHFFFAOYSA-N 223.235 2.206 30 50 BEEA O[C@H](C#C[C@@H](O)c1ccccc1)c1ccccc1 1571032 JYKDEDMACOKPEM-HZPDHXFCSA-N 238.286 2.457 30 50 BEEA N#CCCCOc1ccc2c(c1)OCO2 8390715 HKDNELCUTMDJGT-UHFFFAOYSA-N 205.213 2.098 30 50 BEEA CC(C)=NNc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 4964931 RIOZDRYMNQECAI-UHFFFAOYSA-N 238.203 2.311 30 50 BEEA CCCCCCCC[S@](=O)CCO 14880337 IRJUEMKMQDEOTQ-CYBMUJFWSA-N 206.351 2.088 30 50 BEEA in-vivo Cc1cc(C)n(Cc2ccccc2C#N)n1 16650091 YZWYKQXTNJOCMO-UHFFFAOYSA-N 211.268 2.420 30 50 BEEA COC(=O)c1cc(C#N)ccc1C(F)(F)F 148719222 QDEQIEZOYWXKLH-UHFFFAOYSA-N 229.157 2.364 30 50 BEEA C=C1CCN(C(=O)Nc2cccnc2)CC1 225544105 YTCNCCBRPVHLPV-UHFFFAOYSA-N 217.272 2.266 30 50 BEEA N#Cc1cnc(Br)c(Cl)c1 230537826 YZLPUJKXILCLEP-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA CC(C)(C)OC(=O)N[C@H](CC=O)C(F)(F)F 238155908 PLAVDURWXDAPPV-ZCFIWIBFSA-N 241.209 2.031 30 50 BEEA CC#CC(=O)N(C)[C@@H]1C[C@H]1c1ccccc1 1875363263 QIZDDQBVJBVIAJ-QWHCGFSZSA-N 213.280 2.024 30 50 BEEA Cc1sc(N=CN(C)C)c(C#N)c1C 254839083 YVVFRWHFZXGSBV-UHFFFAOYSA-N 207.302 2.458 30 50 BEEA CC#CC(=O)N(CCC)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 1875363149 VCGPZXBEWXMOML-IACUBPJLSA-N 249.354 2.062 30 50 BEEA CC#CC(=O)N[C@H](C)Cc1ccccc1SC 1875367805 OIJLFEYQWARKBT-LLVKDONJSA-N 247.363 2.479 30 50 BEEA CC#CC(=O)N1CCC[C@H]1c1nc(C(C)C)co1 1875370288 JETSTPRZOALARH-LBPRGKRZSA-N 246.310 2.485 30 50 BEEA Cc1ccc2c(OC[C@@H]3CO3)cccc2n1 1875379248 OYPNEXXZSQPDRO-JTQLQIEISA-N 215.252 2.321 30 50 BEEA C=CCOC[C@H](O)CSCc1ccccc1 2494011 SEQYOEFVQANNSU-ZDUSSCGKSA-N 238.352 2.483 30 50 BEEA C=CCc1cc(C)ccc1OCCNC[C@@H](C)O 2880276 NZFZXSSPIYVVQY-CYBMUJFWSA-N 249.354 2.073 30 50 BEEA C=CCOc1ccccc1CN1CCC[C@H]1CO 6667478 WVTSGTRVBKRDJR-AWEZNQCLSA-N 247.338 2.208 30 50 BEEA C=C[C@H](CO)N[C@@H](C)c1ccc(C(F)F)nc1 658334591 NQRWGSDKWSXCGA-WCBMZHEXSA-N 242.269 2.217 30 50 BEEA CC#CC(=O)Nc1cc(C)c(NC(C)=O)c(C)c1 1875363288 XAQKWCRDKCFBDZ-UHFFFAOYSA-N 244.294 2.224 30 50 BEEA C=CCNC(=O)c1ccc(OCC)cc1 6048079 NTEGVHKFWFQUEG-UHFFFAOYSA-N 205.257 2.001 30 50 BEEA O=C1C=C(O)C[C@H](c2ccccc2O)C1 100152849 VWPFVUWYRJREIQ-QMMMGPOBSA-N 204.225 2.281 30 50 BEEA N/N=C/c1cnc2ccccc2c1Cl 1393727 ONJKRDBEFQZFOZ-MKMNVTDBSA-N 205.648 2.181 30 50 BEEA N#Cc1ccc([C@H](N)C(F)(F)F)cc1 72191403 IAHRECCKLMBEKX-QMMMGPOBSA-N 200.163 2.120 30 50 BEEA C=CCNC(=O)NC1CCC(F)(F)CC1 334227827 GGNFNOLCZPZTDR-UHFFFAOYSA-N 218.247 2.050 30 50 BEEA CC(=O)O[C@@](C)(C#CCN1CCCC1)C(C)C 5384634 CRDATSKIRMKMGS-AWEZNQCLSA-N 237.343 2.063 30 50 BEEA CCOC(=O)n1c(C#N)c(N)c2ccccc21 43190806 MJIJCGXALFUFMB-UHFFFAOYSA-N 229.239 2.100 30 50 BEEA C[C@]1(C(=O)Nc2ccccc2)C[C@H]2C[C@H]1[C@@H]1O[C@H]12 254430435 UWUWKISUKZUDCC-WVFFKWQOSA-N 243.306 2.439 30 50 BEEA CCc1cccnc1-c1noc(C(C)(C)C#N)n1 273984903 RTZOSQAWUKNGQA-UHFFFAOYSA-N 242.282 2.495 30 50 BEEA O=C(N[C@@H](c1ccccc1)C1CCC1)[C@@H]1CO1 1875373336 YSEIITYVJMECGJ-STQMWFEESA-N 231.295 2.043 30 50 BEEA C/N=C(/S)NCCCc1ccccc1 13522992 YKCHLJMYLRSALU-UHFFFAOYSA-N 208.330 2.124 30 50 BEEA N#CC(=O)c1ccc(Br)cc1 100228203 IHDSSYQEYNYRBH-UHFFFAOYSA-N 210.030 2.155 30 50 BEEA in-vitro C[C@H](C#N)CNc1ccc(C#N)cc1F 168321443 ZCTZGORJNFFBAP-MRVPVSSYSA-N 203.220 2.269 30 50 BEEA CC1(C)OB(C2=CCC(=O)CC2)OC1(C)C 170030788 GZFHHXSKVXKXAH-UHFFFAOYSA-N 222.093 2.297 30 50 BEEA Cc1nc(C)c(B2OC(C)(C)C(C)(C)O2)s1 169743686 AZYDPQHPHNHZPL-UHFFFAOYSA-N 239.149 2.059 30 50 BEEA in-vitro C=CCn1c(S[C@H](C)CC)nc(O)cc1=O 15919525 QTLWJCBEIHFRJA-MRVPVSSYSA-N 240.328 2.026 30 50 BEEA C=CCNC(=O)CCCOc1ccccc1OC 1892960 DVPCFXQFUWWIOW-UHFFFAOYSA-N 249.310 2.156 30 50 BEEA C=CCCCN1CCC[C@@H](C(=O)OCC)C1 35287504 VQQQGEOEVKXBTD-GFCCVEGCSA-N 225.332 2.228 30 50 BEEA in-vitro CC1=C[C@@H]2C=C[C@@H]3[C@@H]2[C@@H]1C(C#N)(C#N)C3(C#N)C#N 45070592 UQDCLDXBLHRLJM-UMSGYPCISA-N 246.273 2.062 30 50 BEEA C=CCN(C)C(=O)c1c(F)cc(F)cc1F 161625899 RKOLLNPNANBAQN-UHFFFAOYSA-N 229.201 2.362 30 50 BEEA C(=N/Nc1ccccn1)\c1ccc2c(c1)OCO2 8619340 JGOKTUVPDMRZOW-OVCLIPMQSA-N 241.250 2.256 30 50 BEEA C=CCNC(=O)c1ccccc1NC(=O)CCC 8722807 NDPWHJLYJQGLIJ-UHFFFAOYSA-N 246.310 2.341 30 50 BEEA COC(=O)c1cc(Br)cc(C#N)c1 85221010 DNNTVDNUUQKALF-UHFFFAOYSA-N 240.056 2.107 30 50 BEEA N#CCNc1ccc([N+](=O)[O-])c(OC(F)F)c1 170610872 ZNFHMJHSFITVIK-UHFFFAOYSA-N 243.169 2.132 30 50 BEEA OCC#CC/N=C(/O)CC1CCCCCC1 328589968 PBNIPPLRTMRLIJ-UHFFFAOYSA-N 223.316 2.299 30 50 BEEA C=C1CC(C)(C(=O)NCc2nccs2)C1 585122343 XJABDEJXWVJYEB-UHFFFAOYSA-N 222.313 2.116 30 50 BEEA C#C[C@@H](O)COc1cccc(C(F)(F)F)c1 2583438 OPWHACCQYXGLRX-SECBINFHSA-N 230.185 2.078 30 50 BEEA N#C[C@@H](NCc1ccccc1)C1CCOCC1 52178775 RFRMCLSXWSTZKD-CQSZACIVSA-N 230.311 2.095 30 50 BEEA in-vitro CSc1nc(C)nc(C2CC2)c1C#N 95980 USLOWSFAYMJGHD-UHFFFAOYSA-N 205.286 2.256 30 50 BEEA COc1ccc(CC[C@]2(C)O[C@@H]2C#N)cc1 309499756 MPEJSGOLZMVVEP-OLZOCXBDSA-N 217.268 2.309 30 50 BEEA C=CCc1ccccc1OC[C@@H](O)CNC(C)C 86599 PAZJSJFMUHDSTF-AWEZNQCLSA-N 249.354 2.153 30 50 BEEA biogenic,world COc1ccc(CC#N)c(C(F)(F)F)n1 238379539 ILRLHLWWRGJBTA-UHFFFAOYSA-N 216.162 2.175 30 50 BEEA CC(C)(C)[S@@](=O)/N=C/C(F)(F)F 100519276 PLTNZADFUQGXSR-YCGNWBHESA-N 201.213 2.082 30 50 BEEA in-vitro C=C(C)[C@@](C)(C#CCN1CCCCC1)OC(C)=O 34303 MVJFRLUIXNRCEF-OAHLLOKOSA-N 249.354 2.374 30 50 BEEA CCCOS(=O)(=O)c1ccc(C)cc1 1712643 JTTWNTXHFYNETH-UHFFFAOYSA-N 214.286 2.110 30 50 BEEA C=CCc1cc(C(=O)OCC)ccc1O 39191278 SVHOXRFBCFZGAD-UHFFFAOYSA-N 206.241 2.297 30 50 BEEA CC(=O)C1=C(NCCc2ccccc2)CCC1=O 100660343 BCCDXGDGWAQGDP-UHFFFAOYSA-N 243.306 2.025 30 50 BEEA Cn1nc(C#N)cc1-c1c(F)cccc1F 113253487 AUAXASJTWUZQBS-UHFFFAOYSA-N 219.194 2.237 30 50 BEEA CC[C@@H](C)[C@@](C)(O)CNc1ccc(C#N)nc1 301496573 CGWDSSLCBROXHA-MFKMUULPSA-N 233.315 2.162 30 50 BEEA N#CC1CN(C(=O)CCCc2ccc(F)cc2)C1 594364966 PMWFBGDGGYSOKY-UHFFFAOYSA-N 246.285 2.130 30 50 BEEA CCn1c(SCC#N)nnc1-c1ccoc1C 4789159 QAVDGVURMQAGDJ-UHFFFAOYSA-N 248.311 2.482 30 50 BEEA O=C1/C(=C/c2ccc(O)cc2)N2CCC1CC2 12428931 CFHYOKKDUDXGQD-LCYFTJDESA-N 229.279 2.028 30 50 BEEA C=C/C(O)=N/[C@@H]1CCc2cnn(C(C)C)c2C1 328599969 VALNTTUQYGFELM-LLVKDONJSA-N 233.315 2.464 30 50 BEEA C=CC[C@H]1CC=C[C@H](CCCC)N1CC(N)=O 1529120152 VGTJFRJPUGCFLJ-STQMWFEESA-N 236.359 2.237 30 50 BEEA CSC(=S)N/N=C/c1cccs1 155603 PGKVTHPYMBMXJJ-VMPITWQZSA-N 216.356 2.320 30 50 BEEA O/N=C\c1c(F)cccc1Br 100205898 YJPYUCCJWGUXAA-WMZJFQQLSA-N 218.025 2.396 30 50 BEEA C=C[C@@](C)(CC)C(=O)Nc1nncs1 134886076 RHVMUSFLAODVFG-VIFPVBQESA-N 211.290 2.079 30 50 BEEA Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C)o1 169746471 GVUTUOFGFDJPIT-UHFFFAOYSA-N 222.093 2.196 30 50 BEEA N#Cc1csc(CNc2cnccn2)c1 192152078 BWTRPXZGWROVNO-UHFFFAOYSA-N 216.269 2.022 30 50 BEEA COC[C@@H](C)NCc1ccc(C#N)c(Cl)c1 381734810 OCWMIRHEJKDWJR-SECBINFHSA-N 238.718 2.336 30 50 BEEA Cc1cc(C)n(-c2ccc(F)cc2)c(=O)c1C#N 139664 FHIUTWROCYSKCM-UHFFFAOYSA-N 242.253 2.465 30 50 BEEA in-vitro N#Cc1ccc(N)c(OC(F)(F)F)c1 167295 QNJPSMLILRHZOW-UHFFFAOYSA-N 202.135 2.039 30 50 BEEA in-vitro CC[C@@](C)(c1ccc(C#N)cc1)[N+](=O)[O-] 2141674 VLLWAXJWBUWVEG-NSHDSACASA-N 204.229 2.460 30 50 BEEA C=CCn1c(S)nnc1C1CCCC1 2526633 CTVLUILOPVRQHJ-UHFFFAOYSA-N 209.318 2.410 30 50 BEEA in-vitro C=C1C(=O)O[C@]23[C@@H](CC[C@]4(C)O[C@H]42)[C@@H](C)CC[C@H]13 254449646 QWQSMEDUZQDVLA-CVMXMQRSSA-N 248.322 2.452 30 50 BEEA CCN(CC)/C(N)=N/Cc1ccc(C)cc1 252535775 GVWHDLLSLUBGSF-UHFFFAOYSA-N 219.332 2.152 30 50 BEEA Cc1cc(N2CC[C@H](CC#N)C2)ncc1[N+](=O)[O-] 952883598 VMYOPUWORDHKAK-JTQLQIEISA-N 246.270 2.038 30 50 BEEA CCO[C@H]1CC2(CCCC2)C1(C#N)C#N 333283 JVHWIHIQGXKLLW-JTQLQIEISA-N 204.273 2.389 30 50 BEEA Cc1c(C#N)c(=O)oc2ccc(F)cc12 404054 PVZRETKTYNNESC-UHFFFAOYSA-N 203.172 2.112 30 50 BEEA C=CCn1c(NC(C)=O)nc2ccccc21 438132 FRMWHAHXFUIWSO-UHFFFAOYSA-N 215.256 2.181 30 50 BEEA C=C1CN=C(N(C(C)=O)c2ccccn2)S1 529179 JTUGZBGALMZRJN-UHFFFAOYSA-N 233.296 2.051 30 50 BEEA COc1cccc(-c2cc(C#N)c(N)o2)c1 4686938 VUTCIURRXBCLKS-UHFFFAOYSA-N 214.224 2.409 30 50 BEEA CN(CC#N)C(=O)c1c[nH]nc1C1CCCCC1 195567294 XGOZLLSSGWDJTJ-UHFFFAOYSA-N 246.314 2.053 30 50 BEEA CC1(C)C[C@@H](C=O)CN(C(=O)OC(C)(C)C)C1 258161976 FXGJWKFGEZKWCW-SNVBAGLBSA-N 241.331 2.469 30 50 BEEA CCN1CCC[C@@H]1Cn1c(C)c(C)c(C#N)c1N 6668659 CWJUITMVGMPALY-GFCCVEGCSA-N 246.358 2.043 30 50 BEEA C#CCOc1ccc(C(=O)NC2CCCC2)cc1 8570434 HOPXXMVMHUXEAQ-UHFFFAOYSA-N 243.306 2.371 30 50 BEEA O/N=C(/c1ccc(F)cc1F)C1CCNCC1 22008718 DAQWROFRHWHKFE-FOWTUZBSSA-N 240.253 2.143 30 50 BEEA in-vitro CC(C)COc1ccc(C#N)cc1C#N 38271604 CTQZRQNRVCZKOE-UHFFFAOYSA-N 200.241 2.465 30 50 BEEA in-vitro C=CC[C@@H](O)[C@](O)(CC=C)c1ccccc1 43198583 FGWYVQQNEZMLOY-KGLIPLIRSA-N 218.296 2.387 30 50 BEEA COc1ccccc1C=Nc1ncccn1 254565562 BLOFBOPORHYANL-UHFFFAOYSA-N 213.240 2.236 30 50 BEEA CCOc1ccc2cc(C#N)c(=O)oc2c1 58011 YAFGHMIAFYQSCF-UHFFFAOYSA-N 215.208 2.063 30 50 BEEA biogenic,in-vitro CN(C)/C=C/C(=O)c1cccc2ncoc12 12336422 VSWRYUOWTBLHIN-VOTSOKGWSA-N 216.240 2.086 30 50 BEEA CCN1CCC=C(B2OC(C)(C)C(C)(C)O2)C1 198024838 RIUCHPHZLFQYHI-UHFFFAOYSA-N 237.152 2.270 30 50 BEEA C[C@H]1CCN(c2c(C#N)nnc3ccccc23)C1 265837840 MQMUTNIORZEPGQ-JTQLQIEISA-N 238.294 2.348 30 50 BEEA CCC(C#CCN1CCCC1)(CC)OC(C)=O 4996823 VFWROASODQPSMF-UHFFFAOYSA-N 237.343 2.208 30 50 BEEA CC1(C)CC(=O)C=C(N[C@@H]2CCC[C@@H](O)C2)C1 5285219 RHFDFFOLOOSRIS-ZYHUDNBSSA-N 237.343 2.153 30 50 BEEA CC[C@@](C)(O)CNc1c(C#N)cccc1C#N 170086263 DNNJEZOHDYRSJA-CYBMUJFWSA-N 229.283 2.003 30 50 BEEA O=C1C=CC(O)(c2nc3ccccc3s2)C=C1 9111 SDYBYKXWYDVVKP-UHFFFAOYSA-N 243.287 2.179 30 50 BEEA in-vitro COc1ccc(/C=C/C(C)=O)cc1OC 156267 XUYBNDHXZMIALN-SNAWJCMRSA-N 206.241 2.306 30 50 BEEA C=C(C)COc1cccc(C(=O)NCC)c1 6746644 YCJZULMSKXNUCC-UHFFFAOYSA-N 219.284 2.391 30 50 BEEA COc1ncccc1-c1ncccc1C#N 32541593 UFENGNYIBUMFJE-UHFFFAOYSA-N 211.224 2.024 30 50 BEEA C=CCCCO/N=C(\C)c1cnn(C)c1 172643424 XDRZANAEWIKAPY-JLHYYAGUSA-N 207.277 2.127 30 50 BEEA O=C(OCc1ccccc1)N1CCC(=NO)CC1 197918110 QLPDVNXXKAOJQM-UHFFFAOYSA-N 248.282 2.249 30 50 BEEA CC(C)(C)OC(=O)N1CCCC[C@]1(C)C=O 238070306 SORKXFWCDXRWCG-GFCCVEGCSA-N 227.304 2.365 30 50 BEEA N#CC(C#N)C1(c2ccccc2)CCOCC1 306145246 XHIZHAVPTPRQIK-UHFFFAOYSA-N 226.279 2.398 30 50 BEEA C[C@H]1C[C@@]1(C#N)C(=O)NC1CCC(F)(F)CC1 334650155 FFHBUGGEVSTKPR-KWQFWETISA-N 242.269 2.230 30 50 BEEA CC(=O)NC(C)(C)[C@@H]1CC=C(C)/C(=N\O)C1 96902134 JIQLBNCILJHELB-RLZNRLDCSA-N 224.304 2.088 30 50 BEEA C#Cc1cccc(NC(=O)OC(C)(C)C)n1 299889651 MLWUHPUDDCJEQU-UHFFFAOYSA-N 218.256 2.410 30 50 BEEA C#CCC[C@@H](O)CN[C@H](C)Cc1ccccc1F 717863035 ZWSSZVHVIWXVFL-TZMCWYRMSA-N 249.329 2.121 30 50 BEEA CCOC(=O)COc1ccc(/C=C/C(C)=O)cc1 447312 QGXXOZNKJKPSLN-SNAWJCMRSA-N 248.278 2.231 30 50 BEEA Cc1ccc(-c2csc(N=C(N)N)n2)cc1 13659172 ZDGAXVHTLHPERL-UHFFFAOYSA-N 232.312 2.023 30 50 BEEA C#CCN(C)Cc1cc(C)c(O)c(C)c1 952877395 PORUDRWSVLCGPV-UHFFFAOYSA-N 203.285 2.074 30 50 BEEA COc1ccc(/C=C/C(=O)CCC(=O)O)cc1 1387466 GYZWBYCGXJEGKK-GORDUTHDSA-N 234.251 2.142 30 50 BEEA Cc1nn(-c2ccccc2)c(C)c1/C=N/O 12377816 RCSJQQFWHWWMMN-MDWZMJQESA-N 215.256 2.297 30 50 BEEA CNCC#CCOc1ccc(C(C)C)cc1 12383036 WVQUAPCEMQIYKE-UHFFFAOYSA-N 217.312 2.412 30 50 BEEA N#Cc1c(F)cccc1N1CC[C@H]2CC[C@@H](C1)N2 132475348 YVOFZXSJHKJFFE-MNOVXSKESA-N 245.301 2.028 30 50 BEEA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@@H](C=O)C2 143382064 XYJAVZBRKJTDTI-RTCCRHLQSA-N 239.315 2.363 30 50 BEEA N#Cc1nc(C2CCC2)oc1NC1CC1 1857799737 XLQKPPAXULVTLY-UHFFFAOYSA-N 203.245 2.388 30 50 BEEA N#Cc1cccc(-c2cncc(C(=O)O)c2)c1 12955806 IATGPTBSYAGCRF-UHFFFAOYSA-N 224.219 2.318 30 50 BEEA N#Cc1ccc(CN2CC3(CC3)C2)cc1F 335179202 QVQZXHICSCDQMA-UHFFFAOYSA-N 216.259 2.293 30 50 BEEA C[C@]1(COc2ccc(-n3cccn3)cc2)CO1 1875325293 LDGXKYKBKAGKNJ-ZDUSSCGKSA-N 230.267 2.040 30 50 BEEA C=CCNC(=S)Nc1ccccc1[C@@H](C)O 2164107 FNQSHVYMXARHSD-SECBINFHSA-N 236.340 2.212 30 50 BEEA C=CCOc1ccc2ccc(=O)oc2c1 4025078 KWNHWLBNDYLDEC-UHFFFAOYSA-N 202.209 2.358 30 50 BEEA biogenic CN(Cc1ccccc1C#N)CC1(CO)CCC1 670469735 ZUFQTROPTFXTSW-UHFFFAOYSA-N 244.338 2.153 30 50 BEEA CC#CCN1CCC[C@H]1c1nc2c([nH]1)CCCC2 276155147 ZUQZXDLLYCUTGP-AWEZNQCLSA-N 243.354 2.449 30 50 BEEA C[C@H](O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169806778 XYJVUQXMTOMREX-JTQLQIEISA-N 248.131 2.039 30 50 BEEA in-vitro C=C1[C@@H]2C[C@@H]2[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@]12O 1772820354 MNZAZBZFTZVHPR-YZENIEGJSA-N 244.290 2.091 30 50 BEEA C#CCNC(=O)c1ccc(Cl)c(Cl)c1 18230977 IKMHTYZERACRNK-UHFFFAOYSA-N 228.078 2.356 30 50 BEEA CC[C@@](C)(C#CCN1CCCCC1)OC(C)=O 194678 GWVKVVKUKYVACS-AWEZNQCLSA-N 237.343 2.208 30 50 BEEA CCOC(=O)[C@@H]1C(C)=CC(=O)C[C@@H]1C(C)C 472796 QBMOPULUXAKJTR-VXGBXAGGSA-N 224.300 2.357 30 50 BEEA biogenic CCCCCCCCCNCC(=O)O 1603313 RQSMGBAUYCTENZ-UHFFFAOYSA-N 201.310 2.411 30 50 BEEA COc1ccc(C)cc1NC(=S)C#N 6484969 HFYRKHHGWAXCQL-UHFFFAOYSA-N 206.270 2.267 30 50 BEEA C[C@H]1CC(C)(C)OB(c2ccc(F)cc2)O1 169807967 ARFOLXGRXVAHCE-VIFPVBQESA-N 222.068 2.125 30 50 BEEA in-vitro C[C@@H]1O[C@H]1C(=O)N[C@@H](c1ccccc1)C1CCC1 1875322093 IAJMQDQWOYVIOX-LEWSCRJBSA-N 245.322 2.431 30 50 BEEA CCN(CC)CC#C[C@](C)(O)c1ccccc1 2485691 DODFZHPJPSNPPW-HNNXBMFYSA-N 231.339 2.239 30 50 BEEA CC(C)(C)OC(=O)N1CC[C@H](CS)C1 60080437 DIWNPKSWGAEEQS-QMMMGPOBSA-N 217.334 2.173 30 50 BEEA N#Cc1ccc2[nH]c(-c3ccc(CO)o3)nc2c1 67805953 ZJXHSNUJSOCAEC-UHFFFAOYSA-N 239.234 2.187 30 50 BEEA C=CCOCP(=O)(OCC)OCC 36405043 HPNNWVDRZWKNEV-UHFFFAOYSA-N 208.194 2.413 30 50 BEEA C=C[C@H]1CCCCN1C(=O)[C@@H]1CC1(F)F 336258707 QERAOWDSTVCIRE-IUCAKERBSA-N 215.243 2.209 30 50 BEEA C=C(Br)CCCC(=O)OC 32182578 XXSUTWSKXTYTDC-UHFFFAOYSA-N 207.067 2.238 30 50 BEEA N#Cc1cc(F)c(Br)cc1N 258329331 AMRIILMGUNADTD-UHFFFAOYSA-N 215.025 2.042 30 50 BEEA CSC(=S)N/N=C/c1ccccc1 6425109 MMUTYUKAZPZJBM-JXMROGBWSA-N 210.327 2.258 30 50 BEEA C=CCNC(=O)/C=C/c1ccc(OC)c(OC)c1 1808054 BBCDSKLCWPXIKJ-SOFGYWHQSA-N 247.294 2.019 30 50 BEEA biogenic CC[C@@](C)(C#CCN1CCCC1)OCCC#N 2296069 WELKEPIWDTYCGL-AWEZNQCLSA-N 234.343 2.185 30 50 BEEA N#C[C@@H](c1ccccn1)N1CCCCC1 19933929 XTQISXHFCNVLNJ-LBPRGKRZSA-N 201.273 2.132 30 50 BEEA N#CCCSCCSCCC#N 1753097 SJYFOHJCZZEPNC-UHFFFAOYSA-N 200.332 2.280 30 50 BEEA in-vitro N#Cc1ccc(-c2cc(CO)ncc2F)cc1 426657082 YDQSMOXMDVIHFW-UHFFFAOYSA-N 228.226 2.252 30 50 BEEA O=C([C@@H]1CO1)N(C1CC1)[C@H]1CCc2ccccc21 1875372210 ABFBWAMRJCHDFK-KBPBESRZSA-N 243.306 2.064 30 50 BEEA C#CCCC1(CCOc2cnccc2C#N)N=N1 2325891463 ICCLCVAOKVGLED-UHFFFAOYSA-N 240.266 2.298 30 50 BEEA COC(=O)N1c2ccccc2C=C[C@@H]1C#N 237961 XVEFIJORXXTITB-SNVBAGLBSA-N 214.224 2.178 30 50 BEEA C[C@H](CC#CCN1CCCCC1)OCCC#N 2933081 DTQNIDYRHUKRAZ-CQSZACIVSA-N 234.343 2.185 30 50 BEEA C=CCc1ccc(OC[C@H](O)CNC(C)C)cc1 3650834 PDUAYNIDLQOSGX-CQSZACIVSA-N 249.354 2.153 30 50 BEEA COC(=O)c1cc(C#N)cc(OC(F)(F)F)c1 117366319 VZIVNYYTGNAFEA-UHFFFAOYSA-N 245.156 2.243 30 50 BEEA Cc1c(-c2ccccc2)nn2c(N)c(C#N)cnc12 252500902 TYTJXTHFMLJLDS-UHFFFAOYSA-N 249.277 2.159 30 50 BEEA c1cc(OC2CCC2)ccc1OC[C@@H]1CO1 1875379011 LZLKUKMNRJGBAV-CYBMUJFWSA-N 220.268 2.396 30 50 BEEA CN(CCC#N)C1CCC(F)(F)CC1 335957961 UADFXDJQNMGMJJ-UHFFFAOYSA-N 202.248 2.410 30 50 BEEA O=c1cc(/C=N/O)occ1OCc1ccccc1 2532448 JOVJJUADIAYBGF-VGOFMYFVSA-N 245.234 2.027 30 50 BEEA C=CC(C)(C)OC[C@@H](O)CN1CCC(C)CC1 11027291 RNOIAPKSWWKPDM-ZDUSSCGKSA-N 241.375 2.060 30 50 BEEA C=C(C(=O)OC)[C@@H](OC(C)=O)c1ccccc1 15809761 BCEVEYRXQTUYLG-GFCCVEGCSA-N 234.251 2.020 30 50 BEEA Cc1ccccc1B1OC(C)(C)C(C)(C)O1 169747597 NUFSJKMRPYGNHV-UHFFFAOYSA-N 218.105 2.294 30 50 BEEA in-vitro C#C[C@@]1(C)CCCN1C(=O)OC(C)(C)C 606300600 VGYGPHXXICPONS-LBPRGKRZSA-N 209.289 2.409 30 50 BEEA CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F 2572311 JJRRHZPKVSFERJ-UHFFFAOYSA-N 242.090 2.382 30 50 BEEA COC(=O)c1ccc(Br)cc1C#N 91304642 APAVVMSHHACFQV-UHFFFAOYSA-N 240.056 2.107 30 50 BEEA in-vitro C=CCNC(=O)[C@H](CC)Oc1ccccc1OC 8498813 OAINCNFQICAFPI-NSHDSACASA-N 249.310 2.155 30 50 BEEA COc1ncccc1-c1ccnc(OC)c1C#N 67956063 MGFATFQHOAVKGZ-UHFFFAOYSA-N 241.250 2.032 30 50 BEEA CC(=O)Nc1ccc(Br)cc1C#N 132728008 AKKVVIWCXVGLLF-UHFFFAOYSA-N 239.072 2.279 30 50 BEEA CC(C)CO[C@@H]1CCN(C[C@@H](C#N)CCC#N)C1 229880759 VUTPOFIPOQVRSH-ZIAGYGMSSA-N 249.358 2.177 30 50 BEEA CC1=CCC[C@H](C)[C@@H]1CN1CCOC[C@H]1C#N 249097752 OTLGOIKCYUUODY-BFHYXJOUSA-N 234.343 2.203 30 50 BEEA C=CC(=O)N1C[C@@H]2CCCCC[C@@]2(C#N)C1 1776006346 UZFYAXHUQWTTJW-WCQYABFASA-N 218.300 2.105 30 50 BEEA C[C@@H](NC(=O)[C@H]1CO1)c1cccc2ccccc12 1875372350 DIHFMTFIMPTDNJ-QMTHXVAHSA-N 241.290 2.416 30 50 BEEA CCOC(=O)[C@@](C#N)(CC)c1ccccc1 1695483 VCJAUIYSQAXNGB-CYBMUJFWSA-N 217.268 2.421 30 50 BEEA in-vitro C=CCNCc1nc(-c2cccc(C)c2)no1 4487189 MBABBPQKJQVBPK-UHFFFAOYSA-N 229.283 2.321 30 50 BEEA N#Cc1cccc(C#N)c1NC[C@H]1CCCO1 8873713 IWXNOWWKLQQBTR-GFCCVEGCSA-N 227.267 2.021 30 50 BEEA CC1(C)OB(c2ccc(F)cc2F)OC1(C)C 169746975 HVKAOYLQBVBZDU-UHFFFAOYSA-N 240.058 2.264 30 50 BEEA in-vitro C=C(C)CN1CCC[C@H]1CN(C(C)=O)C1CC1 328622636 BKKZKAMROOGTAJ-AWEZNQCLSA-N 236.359 2.038 30 50 BEEA COC(=O)c1cc(F)cc(Cl)c1C#N 307609675 FRVGUKGYJCLOCM-UHFFFAOYSA-N 213.595 2.137 30 50 BEEA C/C(=N\c1ccc([N+](=O)[O-])cc1)N(C)C 4553888 SZXZMKAOUGQCFZ-DHZHZOJOSA-N 207.233 2.206 30 50 BEEA in-vitro C[C@@H]1C[C@H]1C(=O)Nc1ccccc1C#N 6699280 OXEUXVRZKNCSAM-PSASIEDQSA-N 200.241 2.153 30 50 BEEA COc1ccc(C)cc1[C@]1(C)O[C@H]1C#N 306377832 MEMNUWAZAARTDC-RYUDHWBXSA-N 203.241 2.141 30 50 BEEA N#CCc1c[nH]c2cccc([N+](=O)[O-])c12 37632725 ILCMRTYGNSGRBS-UHFFFAOYSA-N 201.185 2.142 30 50 BEEA CC1(C)OB(C2=CCCCO2)OC1(C)C 169746452 RNRIMDSCBRDPLC-UHFFFAOYSA-N 210.082 2.312 30 50 BEEA in-vitro C=CCNc1oc(-c2ccco2)nc1C#N 12343844 JFCOMKVQAINROH-UHFFFAOYSA-N 215.212 2.404 30 50 BEEA N/C(COc1ccccc1-c1ccccc1)=N\O 19483958 IVQYWLIEWHLBMY-UHFFFAOYSA-N 242.278 2.479 30 50 BEEA CCC(C)(CC)CN=C1N[C@@H](C)[C@H](C)N1 1776004736 VXVYLVLAPCJFLD-UWVGGRQHSA-N 211.353 2.139 30 50 BEEA CCC(=O)[C@@H](C#N)c1ccc(OC)cc1 404820 GPLHEHVQEKNGBG-NSHDSACASA-N 203.241 2.281 30 50 BEEA C=CCOc1cccc(CNC(C)(C)CO)c1 2648330 DFLYTWLECLIDBO-UHFFFAOYSA-N 235.327 2.112 30 50 BEEA C=CCNC(=O)[C@H](C)Oc1ccccc1C 16605724 SMYQOGCWJUTUJP-NSHDSACASA-N 219.284 2.065 30 50 BEEA CCNCC#CCOc1ccc(CC)cc1 16622667 DJFWFTBCJJSPML-UHFFFAOYSA-N 217.312 2.241 30 50 BEEA Cc1ccc([C@H]2CC(=O)C=C(N)C2)cc1 22126762 TYJQGTQEKBBGJN-LLVKDONJSA-N 201.269 2.284 30 50 BEEA CCCCNCC#CCOc1ccccc1OC 2862691 VNXRLRSDKMAZIN-UHFFFAOYSA-N 247.338 2.467 30 50 BEEA C[C@]12CCC3=CC(=O)CC[C@@H]3[C@@H]1CC[C@@H]2O 4829822 RHXBLHCLAZYVEJ-XUXIUFHCSA-N 220.312 2.463 30 50 BEEA C#CCn1c([C@@H](O)CC)nc2ccccc21 7548211 XABHRJVTLICKJH-LBPRGKRZSA-N 214.268 2.113 30 50 BEEA C#CCCCCCOC(=O)c1ccc(C)nn1 888099327 IGUDAIVNBODWJT-UHFFFAOYSA-N 232.283 2.135 30 50 BEEA COC(=O)c1ccc(-c2cc(C#N)ccn2)cc1 3883631 FQMWWWCTWQEUFU-UHFFFAOYSA-N 238.246 2.407 30 50 BEEA C=C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4976066 JJPZHGIYUVFTGG-BJMVGYQFSA-N 236.187 2.087 30 50 BEEA in-vitro CC(C)(O)CC1=C(O)C(=O)c2ccccc2C1=O 402466 ZBESEFQEVRYRAJ-UHFFFAOYSA-N 246.262 2.039 30 50 BEEA FC(F)C(F)(F)OCC(F)(F)F 2560091 CWIFAKBLLXGZIC-UHFFFAOYSA-N 200.053 2.423 30 50 BEEA CC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1 2923796 BGUAPJQBDFVVHK-UHFFFAOYSA-N 240.282 2.060 30 50 BEEA C=CCN1C(=O)C(=O)c2cc(Cl)ccc21 4554733 BYKVMDOTOZHYAM-UHFFFAOYSA-N 221.643 2.055 30 50 BEEA N#Cc1cccc(OCC(F)(F)F)c1 19518675 BUBZNWCCBZXQDP-UHFFFAOYSA-N 201.147 2.499 30 50 BEEA C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O 100116003 PYIGZVBXHAUBPU-UHFFFAOYSA-N 247.681 2.292 30 50 BEEA C#CCN(C)C(=O)c1ccc2nc(C)ccc2c1 191078630 KHINMLTXBORCKR-UHFFFAOYSA-N 238.290 2.248 30 50 BEEA C=CCNS(=O)(=O)c1ccc(Cl)c(C)c1 36638847 MGCPCBGISUITJG-UHFFFAOYSA-N 245.731 2.113 30 50 BEEA CC(F)(F)c1ccc(C(=O)NCC#N)cc1 293527439 WQVARPULLQKRIH-UHFFFAOYSA-N 224.210 2.052 30 50 BEEA CN(C)c1ccc(Br)cc1C#N 85482129 BOIXBQJIMKVCCD-UHFFFAOYSA-N 225.089 2.387 30 50 BEEA in-vitro Cc1c(/C=N/O)c2cc([N+](=O)[O-])ccc2n1C 294180 PIDLWOXIAYMDKE-WUXMJOGZSA-N 233.227 2.203 30 50 BEEA C[C@H]1[C@@H](c2ccccc2)C[C@H]1NC(=O)CC#N 368921074 MXDDQSZWBBVOHP-WCFLWFBJSA-N 228.295 2.208 30 50 BEEA N#Cc1cc(-c2ccccc2)c(O)nc1O 6493998 ZGXFKVQVZHBJDN-UHFFFAOYSA-N 212.208 2.031 30 50 BEEA Cc1n[nH]c(=S)n1/N=C/c1ccccc1F 5730848 IUDKXKUKYVNOSO-WUXMJOGZSA-N 236.275 2.270 30 50 BEEA CC1=NN=C(O)/C1=N/Nc1ccccc1C 18137544 VIZIXCHNMCKSSS-UHFFFAOYSA-N 216.244 2.109 30 50 BEEA COC(=O)c1cc(Br)ccc1C#N 85223500 JYCDKDCBYOOZLW-UHFFFAOYSA-N 240.056 2.107 30 50 BEEA C=CC[C@]1(C(=O)O)CCCN(c2ccncc2)C1 91494045 OXYXOGHAHVFHOW-AWEZNQCLSA-N 246.310 2.329 30 50 BEEA C=CC[C@@]1(C(=O)O)CCCN(c2ccncc2)C1 91494047 OXYXOGHAHVFHOW-CQSZACIVSA-N 246.310 2.329 30 50 BEEA C=C1CC(=O)N(c2ccc(CC)cc2)C1=O 169681458 SHAQQXOCYVFACL-UHFFFAOYSA-N 215.252 2.069 30 50 BEEA C[C@H]1O[C@H]1COc1ccc(-n2cccn2)cc1 1875326073 ZDXLNCFYBZTXAD-MFKMUULPSA-N 230.267 2.038 30 50 BEEA C=CCN/C(S)=N/Cc1ccccc1 1793880 IXQQHCOKZBBPQH-UHFFFAOYSA-N 206.314 2.248 30 50 BEEA COc1ccc(C2(C#N)CCOCC2)cc1OC 229340 XDYRYWFZHIQUJF-UHFFFAOYSA-N 247.294 2.276 30 50 BEEA CCOC(=O)[C@H](CCC#N)C(=O)c1ccccc1 2042873 BNHMUKSUHCFTQB-GFCCVEGCSA-N 245.278 2.352 30 50 BEEA C=CC(C)(C)CC(=O)Nc1cncc(C(=O)O)c1 902041529 ALKSMCLPMOKEEP-UHFFFAOYSA-N 248.282 2.321 30 50 BEEA C[C@@](O)(C#CCN1CCCCC1)c1ccccc1 208737 WAJPECDPEBOUBJ-MRXNPFEDSA-N 243.350 2.383 30 50 BEEA C=CCn1c2ccccc2c2nnc(S)nc21 13115085 DOVCOZLCUCPOIE-UHFFFAOYSA-N 242.307 2.454 30 50 BEEA Cc1cccc(-c2cnc(C(=O)O)nc2)c1C#N 675069941 MTZFJQGZIYCOOV-UHFFFAOYSA-N 239.234 2.022 30 50 BEEA C=CCNC(=O)c1cc(-c2ccccc2)on1 4505301 YYSMYSZIGXGIEZ-UHFFFAOYSA-N 228.251 2.257 30 50 BEEA C=CCSc1nc(C)cc2c1C(=O)OC2 4693935 VOJJYVULWWMTCQ-UHFFFAOYSA-N 221.281 2.339 30 50 BEEA N#Cc1cccc(OC[C@@H]2CCCO2)c1 19510262 OZNVHOVYAZOZCQ-LBPRGKRZSA-N 203.241 2.116 30 50 BEEA in-vitro C=C(C)C(C)(C)C(=O)N[C@@H](CC)CC#N 424788044 VLGMIEGIDLPBKG-JTQLQIEISA-N 208.305 2.397 30 50 BEEA C[C@H]1CCCN2C(=NCc3ccccc3)NC[C@@H]12 1875278860 QGUANGIWOIULGI-JSGCOSHPSA-N 243.354 2.246 30 50 BEEA N#Cc1ccc(-c2cccc(C(=O)O)c2)cn1 67770185 NNNSTJPNZHRWQL-UHFFFAOYSA-N 224.219 2.318 30 50 BEEA C=CCN(Cc1ccccc1F)[C@@H](C)C(=O)O 262242507 OEMGBXAMDXHZRM-JTQLQIEISA-N 237.274 2.287 30 50 BEEA Cc1cccc(F)c1B1OC(C)(C)C(C)(C)O1 228693840 KPLRBMADEPNCPT-UHFFFAOYSA-N 236.095 2.433 30 50 BEEA CC(C)(C)OC(=O)N1CCC[C@@H](S)C1 71257495 NVDQWJTWJOLALV-MRVPVSSYSA-N 217.334 2.316 30 50 BEEA in-vitro Cc1ccc(-c2nn(CCC#N)cc2/C=N/O)o1 3188068 CMODSFWTOZSNCU-VGOFMYFVSA-N 244.254 2.173 30 50 BEEA N#Cc1ccc(-c2ccc(C=O)cc2)nc1 8730200 QHBXHUMKKRNYKM-UHFFFAOYSA-N 208.220 2.433 30 50 BEEA in-vitro c1cc(OC[C@@H]2CO2)cc(N2CCCC2)c1 1875379526 RXDBVHOZOLZRPW-CYBMUJFWSA-N 219.284 2.064 30 50 BEEA CC1(C)OB(c2cc(F)cc(F)c2)OC1(C)C 169748023 NBMGRDOMOTUSOT-UHFFFAOYSA-N 240.058 2.264 30 50 BEEA in-vitro CC/N=C(/NCC)NC[C@H](C)c1cccs1 170635099 QGNYBXLTHKYFML-JTQLQIEISA-N 239.388 2.427 30 50 BEEA CCC[C@]1(C(=O)OCC)O[C@]1(C)CC 211894535 DYSDCMWQCSLAPC-GHMZBOCLSA-N 200.278 2.287 30 50 BEEA C=CC[C@H](CC)NC(=O)N[C@@H](C)CSC 253427222 NEWUGBPKFSHGEK-UWVGGRQHSA-N 230.377 2.392 30 50 BEEA CC1=C[C@@H]2[C@H]1[C@H]1C=C[C@H]2C(C#N)(C#N)C1(C#N)C#N 253588065 HABBFKJMEGFPHD-LOWDOPEQSA-N 246.273 2.062 30 50 BEEA CC(C)N(C)c1ccccc1NC(=O)CC#N 408523708 UWXLKCJAQMVFGI-UHFFFAOYSA-N 231.299 2.383 30 50 BEEA Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 169747253 MKWDECBHRFNFGY-UHFFFAOYSA-N 236.095 2.433 30 50 BEEA in-vitro O=CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@H]2[C@@H]2[C@@H]1C[C@@H]([C@H]24)[C@@H]3CC=O 257358070 RLDFTJFVTSJFSL-RZHITBEKSA-N 244.334 2.175 30 50 BEEA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@H](C=O)C2 1857785984 GHRFQWRATSDVQU-DCAQKATOSA-N 239.315 2.221 30 50 BEEA CCC1(CNC(=O)C#C[C@H]2CCCOC2)CCC1 1875274039 CAOQMZSJGNFTHS-CYBMUJFWSA-N 249.354 2.113 30 50 BEEA CC#CC(=O)N(CCC)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 1875363148 VCGPZXBEWXMOML-BNOWGMLFSA-N 249.354 2.062 30 50 BEEA CCCCCCCCCCOC[C@H](O)CO 2027052 SHQRLYGZJPBYGJ-CYBMUJFWSA-N 232.364 2.497 30 50 BEEA C=CCN(CC=C)S(=O)(=O)c1cccs1 6731939 XJAWXUBVCCYBDZ-UHFFFAOYSA-N 243.353 2.111 30 50 BEEA C=CCn1c(CN(C)C(C)=O)nc2ccccc21 9250274 HTCUAVVEQGXBLB-UHFFFAOYSA-N 243.310 2.201 30 50 BEEA C=CCCOCCC(=O)OC(C)(C)C 38672744 VVPCJJBLXFFMME-UHFFFAOYSA-N 200.278 2.311 30 50 BEEA C=CC[C@]1(O)CCCN(C(=O)OC(C)(C)C)C1 96372381 CBHSLDWWMOVQSD-ZDUSSCGKSA-N 241.331 2.325 30 50 BEEA in-vitro N#C[C@]12CCCC[C@@H]1C[C@@H]1CCC[C@@]1(C#N)N2N 239339045 LPUCJFQBIRHODF-RQJABVFESA-N 244.342 2.081 30 50 BEEA C=CCOc1ccc(C(=O)OC)c(OC)c1 188520742 KCUXIIYWODKSHG-UHFFFAOYSA-N 222.240 2.047 30 50 BEEA CC(C)(C)OC(=O)NCC#C[Si](C)(C)C 196486309 ALZMLNAEPLSHIB-UHFFFAOYSA-N 227.380 2.392 30 50 BEEA CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H]2C=O 217101928 AYPWHPMMQKXDAE-JTQLQIEISA-N 239.315 2.223 30 50 BEEA CC[C@H](CC#N)NC(=O)[C@@]1(C)C[C@@]1(F)Cl 585088770 WYZIHOHGRXMMPT-QNSHHTMESA-N 232.686 2.109 30 50 BEEA C=CCOC(=O)c1ccc(C(=O)OCC=C)cc1 1686959 ZDNFTNPFYCKVTB-UHFFFAOYSA-N 246.262 2.372 30 50 BEEA CN(CCC#N)C(=O)Nc1ccc(F)cc1 2167198 AOADAXFPYUEAIE-UHFFFAOYSA-N 221.235 2.203 30 50 BEEA N#Cc1ccc(-c2csc(N)n2)cc1 2455283 KKMZKOIZTSRIEM-UHFFFAOYSA-N 201.254 2.264 30 50 BEEA in-vitro N#Cc1cccc(CN2CCCCC[C@@H]2CO)c1 133522113 KOCLQJDRXICCKW-OAHLLOKOSA-N 244.338 2.295 30 50 BEEA CCC1(CNC(=O)C#C[C@@H]2CCCOC2)CCC1 1875274040 CAOQMZSJGNFTHS-ZDUSSCGKSA-N 249.354 2.113 30 50 BEEA CC(C)(C)OC(=O)N1CCC[C@@H]1CC#N 2243552 GSNDDHMLFYORQI-SECBINFHSA-N 210.277 2.300 30 50 BEEA in-vitro FC(F)(F)c1ccc(OC[C@H]2CO2)cc1 26514546 GYOFXQNABVOHIB-VIFPVBQESA-N 218.174 2.483 30 50 BEEA N#Cc1cnc(/C=C/c2ccccc2)nc1N 65501771 NUGBDSFWBOXEIV-VOTSOKGWSA-N 222.251 2.101 30 50 BEEA C=CCCCN(C)/C(=N\CC)NC1CC1 170590893 KEJAZOBVHABFOV-UHFFFAOYSA-N 209.337 2.012 30 50 BEEA O/C(=N/C1(c2nc[nH]n2)CCC1)[C@@H]1C[C@H]1C1CC1 329905520 JPMXCYKMPMJCJJ-VHSXEESVSA-N 246.314 2.187 30 50 BEEA C=CCc1ccccc1OCCCNCCOC 3002157 ADJKAJJOAFUKAX-UHFFFAOYSA-N 249.354 2.420 30 50 BEEA C#C[C@@H](C)N(C)C(=O)NCCCCCC 225682191 DKTLLFZUYPVKLS-LLVKDONJSA-N 210.321 2.230 30 50 BEEA CC(C)=C1[C@H]2[C@H]3[C@H]4[C@@H]5[C@@H]6C[C@H]4[C@]24O[C@@]64[C@@H]1[C@H]53 257358750 WEDWFOJACQRTHE-NHNAIZLMSA-N 212.292 2.232 30 50 BEEA CC#CC(=O)NCc1ccsc1-n1cccc1 1875363004 FMNXOUBCYLCDKT-UHFFFAOYSA-N 244.319 2.178 30 50 BEEA CC(C)[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CO1 1875373011 ROXIVDZBCHVQIC-UONOGXRCSA-N 245.322 2.167 30 50 BEEA C#CCC1(CC#C)C(=O)c2ccccc2C1=O 2518862 DIEBKZFEMFDORU-UHFFFAOYSA-N 222.243 2.099 30 50 BEEA O=C1C(Br)=C(O)[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 252490678 KYXHEFKSXCGVOU-ZTYPAOSTSA-N 241.084 2.172 30 50 BEEA C=C[C@H](C)NC(=O)N1CCSCC[C@@H]1C 170611378 FWOFKCQUOFEAEU-UWVGGRQHSA-N 228.361 2.098 30 50 BEEA Cc1cc(-c2ccccc2)[nH]c(=O)c1C#N 13597096 DIKYSAWZOUGXTO-UHFFFAOYSA-N 210.236 2.222 30 50 BEEA CC#CC(=O)NC[C@H]1C[C@H]1Cc1ccccc1 1124043460 FJWHTRGMBPRGQX-ZIAGYGMSSA-N 227.307 2.005 30 50 BEEA C=CCn1c([C@@H](C)NC(C)=O)nc2ccccc21 200880 OKTDCYWHIJZXBK-SNVBAGLBSA-N 243.310 2.419 30 50 BEEA COC(=O)N1c2ccccc2C=C[C@H]1C#N 237958 XVEFIJORXXTITB-JTQLQIEISA-N 214.224 2.178 30 50 BEEA CCSC[C@H](C)N(C)C(=O)CCCC#N 253427703 BYNLRNMNKVRGDF-JTQLQIEISA-N 228.361 2.280 30 50 BEEA C#CC[C@@H](CO)NCc1cc(C)c(C)cc1C 585086415 WITFDTOCBCOSAC-HNNXBMFYSA-N 231.339 2.086 30 50 BEEA C=CCN(CC=C)C(=O)Cc1ccccc1 3195013 YCSXZKKCTXSXGX-UHFFFAOYSA-N 215.296 2.430 30 50 BEEA CO/N=C\c1ccc(OC)c(Br)c1 25725300 DLVDZHJSNLTAOO-WDZFZDKYSA-N 244.088 2.438 30 50 BEEA CCC[C@@H](B1OC(C)(C)C(C)(C)O1)C(=O)O 170007129 HGKRGUDTDRLDEA-MRVPVSSYSA-N 228.097 2.334 30 50 BEEA Cc1c(-c2ccc(N(C)C)nc2)cc(C#N)n1C 426493182 MMBPXTBJAZGLRS-UHFFFAOYSA-N 240.310 2.333 30 50 BEEA O=[N+]([O-])c1ccc2c(c1)C(=NO)CCC2 263609909 VPBBNFCFLAHMSJ-UHFFFAOYSA-N 206.201 2.109 30 50 BEEA CN(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 169743588 BIJRPONWUBCGES-UHFFFAOYSA-N 247.147 2.052 30 50 BEEA in-vitro O=C(O)/C=C/C(=O)c1ccc2c(c1)CCCC2 16776744 KJNZCWSRBFNFDG-BQYQJAHWSA-N 230.263 2.389 30 50 BEEA in-vitro CC[C@]1(c2ccccc2F)O[C@@H]1C(=O)OC 168209398 HDFIRINCEXGTNX-ZYHUDNBSSA-N 224.231 2.003 30 50 BEEA O=C1C=C(Nc2ccccc2C(=O)O)CCC1 4244904 YFMAYMKMNUQNBC-UHFFFAOYSA-N 231.251 2.434 30 50 BEEA Cc1cc(C)nc(N=C(O)C[C@H]2CCOC2)n1 329621540 MZYOHVLQZRNBIU-SNVBAGLBSA-N 235.287 2.108 30 50 BEEA C[C@]12CCN(CC3(C#N)CC3)C[C@H]1C2(F)F 336115084 IUCMRXUKIHJCKN-ZJUUUORDSA-N 226.270 2.267 30 50 BEEA C=C1CCN(C(=O)C(C)(C)C(F)F)CC1 336462811 IGKWWPQHLWQLKQ-UHFFFAOYSA-N 217.259 2.456 30 50 BEEA N/C(=C\C(=O)c1cccs1)C(F)(F)F 183406 QJDAORZUJBDJJF-DAXSKMNVSA-N 221.203 2.336 30 50 BEEA C=C(C)Cn1c(CCO)nc2ccccc21 8786054 NBGVEMIERMNFII-UHFFFAOYSA-N 216.284 2.147 30 50 BEEA CC1(C)OB(c2cnccc2Cl)OC1(C)C 169745952 KTLJNRVZMVZXMR-UHFFFAOYSA-N 239.511 2.034 30 50 BEEA in-vitro C#CCC(C)(C)C(=O)N(CC=C)CC=C 193122142 JLESHIBZUXBVMF-UHFFFAOYSA-N 205.301 2.237 30 50 BEEA Cc1cc(N[C@@H]2C[C@@H]3OCC[C@@H]32)nc(C)c1C#N 217512919 OCOMBBIXQKZLTN-RTXFEEFZSA-N 243.310 2.159 30 50 BEEA C=C(C)C(C)(C)C(=O)N[C@H](CC)CC#N 424788053 VLGMIEGIDLPBKG-SNVBAGLBSA-N 208.305 2.397 30 50 BEEA CCc1nccc(CN2CCC(C)(C#N)CC2)n1 670462922 QKSGHTFTHLSDSF-UHFFFAOYSA-N 244.342 2.165 30 50 BEEA Cc1ccc(-c2nn(CCC#N)cc2CO)cc1 4279435 IZNSGTUNRNGITC-UHFFFAOYSA-N 241.294 2.265 30 50 BEEA C=CCSc1ncc(CO)n1CCCC 16579093 DBDJDNFKOQNFAW-UHFFFAOYSA-N 226.345 2.454 30 50 BEEA Cc1cc2cc(C(=O)N3CC(C#N)C3)ccc2o1 1857703677 VZRXKISLBRYLQY-UHFFFAOYSA-N 240.262 2.337 30 50 BEEA C=C(C)CNC(=S)n1cnc2ccccc21 406777 VGZBYLLOKGJTPA-UHFFFAOYSA-N 231.324 2.335 30 50 BEEA C[C@]1(C#N)CCN(Cc2ccccc2)C1 66055329 XJOKIRNPOIKWNQ-CYBMUJFWSA-N 200.285 2.422 30 50 BEEA CN(CCC#N)c1snc(Cl)c1C#N 4109938 CZASOKUWUIOKLL-UHFFFAOYSA-N 226.692 2.018 30 50 BEEA O/N=C/c1cccc(I)c1 4691148 OICWFLFKJWZKBH-WEVVVXLNSA-N 247.035 2.099 30 50 BEEA C[C@@H](C#N)CNC1CCC2(CC1)CSC2 952995655 TZELVMKBKPAUKN-JTQLQIEISA-N 224.373 2.411 30 50 BEEA O=C(/N=C/c1ccccc1)[C@H](O)c1ccccc1 155069 IWFFNALFMFRBQD-DSQDWWTGSA-N 239.274 2.366 30 50 BEEA C=CCOc1ccc(CNC(C)(C)CO)cc1 4670800 IRAAOEWMBSIMPG-UHFFFAOYSA-N 235.327 2.112 30 50 BEEA Cc1noc(NC(=O)c2ccc(F)cc2)c1C#N 5724390 LHCFNHDJTSIJPW-UHFFFAOYSA-N 245.213 2.246 30 50 BEEA CCOC(=O)c1[nH]c2c(c1C)/C(=N/O)CCC2 97797798 DBAQVUNNUYCRKK-NTEUORMPSA-N 236.271 2.014 30 50 BEEA CCOC(=O)/C=C1\Nc2ccccc2SC1=O 100416692 LMOVKBDIDGBDSC-CLFYSBASSA-N 249.291 2.178 30 50 BEEA C=C1CCN(c2ncnc3[nH]ccc23)CC1 264433727 CYOWKQOGICEDGJ-UHFFFAOYSA-N 214.272 2.114 30 50 BEEA CC[C@H](C)[C@](C)(O)CNc1ccc(C#N)nc1 301496571 CGWDSSLCBROXHA-GXFFZTMASA-N 233.315 2.162 30 50 BEEA N#CCSCc1nc2ccccc2[nH]1 334163108 LSCSZDQBZMQPLW-UHFFFAOYSA-N 203.270 2.320 30 50 BEEA CC(=O)N[C@](C)(C#N)Cc1ccc(Cl)cc1 584879937 PGPINKHXPDJKMK-LBPRGKRZSA-N 236.702 2.301 30 50 BEEA C=CC(=O)N(C)c1ccc(C#N)c(Cl)c1 1875368429 QURHPLYUHCECMJ-UHFFFAOYSA-N 220.659 2.360 30 50 BEEA CC(=O)C(C(C)=O)=C1SCCCS1 47381 PGPIRMKKHQOWIK-UHFFFAOYSA-N 216.327 2.246 30 50 BEEA biogenic,in-vitro C=CCN1C(=O)OC2(CCCCC2)[C@]1(C)O 52473 VUAQCTSYBWSECD-NSHDSACASA-N 225.288 2.036 30 50 BEEA C=CCC1(CC=C)C(=O)NC(=O)c2ccccc21 2006816 UGXXCYPUVVGNAS-UHFFFAOYSA-N 241.290 2.347 30 50 BEEA N=C(O)C(F)(F)C(F)(F)C(F)(F)F 4348144 FOBJABJCODOMEO-UHFFFAOYSA-N 213.052 2.355 30 50 BEEA in-vitro Oc1ccc(/C=N/Nc2nccnc2Cl)cc1 4947201 AGLWYFYYLJIZHI-VIZOYTHASA-N 248.673 2.282 30 50 BEEA C=CCNC(=O)c1cccc(OCC)c1 6746352 OGEKDPVKWRHWKT-UHFFFAOYSA-N 205.257 2.001 30 50 BEEA C=CC[C@@H](CO)Nc1ncccc1Cl 182660537 OJJVLXDIUFSXNQ-QMMMGPOBSA-N 212.680 2.084 30 50 BEEA CC1(C)[C@@H](c2ccccc2)CCN1C(=O)[C@@H]1CO1 1875372548 IAHREKBNEMXVBW-OLZOCXBDSA-N 245.322 2.180 30 50 BEEA Cc1cc(C)c(/C=N/O)c(C)c1/C=N/O 288825 FYLWOGBAOLEELA-BYDSPXIWSA-N 206.245 2.228 30 50 BEEA C=CC(=O)N1C=Cc2ccccc2[C@H]1C#N 333811 HREUAMPZNCCZOM-GFCCVEGCSA-N 210.236 2.250 30 50 BEEA COc1ccc(C(=O)C[n+]2ccc(C)cc2)cc1 1593416 QHQKXHKZONRKIW-UHFFFAOYSA-N 242.298 2.174 30 50 BEEA N#Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1 1620979 SCGDEDHSPCXGEC-UHFFFAOYSA-N 227.563 2.028 30 50 BEEA in-vitro N#Cc1ccc(NCn2nnc3ccccc32)cc1 5395273 VKRLPAIOEFEHJN-UHFFFAOYSA-N 249.277 2.373 30 50 BEEA CCO[C@H](C)c1nccn1CCCC#N 124245107 XFQKGRBHFNJJAJ-SNVBAGLBSA-N 207.277 2.284 30 50 BEEA N#Cc1cc(F)c(C(=O)O)cc1Br 263623036 DAUNGSSIUGNLHM-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA CSC(=N)/C(C#N)=N/Nc1ccccc1 16248598 WCSNVAVWSORFFO-QYSDINMBSA-N 218.285 2.318 30 50 BEEA CCOC(=O)Cn1ccc2cc(C#N)ccc21 145584203 OKNXKNDZQFEDBX-UHFFFAOYSA-N 228.251 2.076 30 50 BEEA N#Cc1cc(Br)cc(F)c1C(=O)O 263624125 NQGLXOPMOQXVOU-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA N#Cc1cc(Br)c(F)cc1C(=O)O 263625034 WEUXDOLVZIYPQE-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA O=C1Nc2ccccc2/C1=C/C(=O)c1ccco1 532587 XNWMVSQWCUUKOF-NTMALXAHSA-N 239.230 2.498 30 50 BEEA C=CCN(C[P@](C)(=O)OC(C)C)C(C)=O 2904863 XMJFKEKZZOPQSU-OAHLLOKOSA-N 233.248 2.311 30 50 BEEA CC[C@H](Cn1ccnc1)Nc1cc(C#N)ccn1 32578159 USSBCXIBDBKOSG-GFCCVEGCSA-N 241.298 2.040 30 50 BEEA CCO/C(=C/C(=O)C(F)(F)F)N[C@H](C)CC 79387655 PMLREVMOWYIPAG-TUOMEMKJSA-N 239.237 2.384 30 50 BEEA CCOC(=O)[C@@H]1C[C@H](/C=N/O)C2=C1[C@H]1CC[C@H]2C1 257358473 URRZPINHJXDAII-OGRLSMAJSA-N 249.310 2.372 30 50 BEEA C=C(C)C[C@H](C)C(=O)N1CCC[C@H]1CC(=O)O 262918524 KGTKSWZTBSAPKD-QWRGUYRKSA-N 239.315 2.054 30 50 BEEA O=C1C=C(NC(=O)Nc2ccccc2)CCC1 5483877 SZRMLOFKLMRQKD-UHFFFAOYSA-N 230.267 2.445 30 50 BEEA O=CC1CCN(Cc2cccs2)CC1 12370794 OFWNPGKHQWPCKS-UHFFFAOYSA-N 209.314 2.159 30 50 BEEA CNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169743608 WWGNYCWKFZIQQS-UHFFFAOYSA-N 233.120 2.028 30 50 BEEA C=C(C)[C@H](NC(N)=O)c1ccc(F)c(F)c1 187357455 BZAPWYLEJQZWQI-JTQLQIEISA-N 226.226 2.250 30 50 BEEA CCSC(=NCC(=O)OC)SCC 215550794 TYOSBSFQKXWQGA-UHFFFAOYSA-N 221.347 2.022 30 50 BEEA N#Cc1ncn(C[C@@H]2CCc3ccccc32)c1C#N 328594032 JSWSQIHORRQLDB-LBPRGKRZSA-N 248.289 2.356 30 50 BEEA C=C/C(O)=N/[C@@H](Cn1cncn1)c1ccccc1 328599277 RDZQVQWGKGRTJI-LBPRGKRZSA-N 242.282 2.162 30 50 BEEA Cc1cc([N+](=O)[O-])nn1Cc1ccccc1C#N 4810658 SDKNIWZWUQBGKN-UHFFFAOYSA-N 242.238 2.020 30 50 BEEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1cc[nH]c1 670454924 NYWQBVFZJRTAJV-LLVKDONJSA-N 248.326 2.016 30 50 BEEA C[C@@]1(C(=O)N[C@@H](c2ccccc2)C2CCC2)CO1 1875325688 SREQAXLSOZGDPC-ZFWWWQNUSA-N 245.322 2.433 30 50 BEEA COc1ccc([C@@H](C#N)N2CCCC2)cc1 19619947 CSZHKEHWBYJMGQ-CYBMUJFWSA-N 216.284 2.356 30 50 BEEA in-vitro COC(=O)c1ccccc1-c1ncccc1C#N 32553354 SONUPVCEFFPTCP-UHFFFAOYSA-N 238.246 2.407 30 50 BEEA C=C/C(O)=N/[C@H]1CCc2cnn(C(C)C)c2C1 328599970 VALNTTUQYGFELM-NSHDSACASA-N 233.315 2.464 30 50 BEEA C=CCn1cnc2sc(CC)cc2c1=O 148807 QQQPLCHMQFFNDD-UHFFFAOYSA-N 220.297 2.206 30 50 BEEA N/N=C1\CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21 273592 GUMYYOVDQAYOJW-RVDMUPIBSA-N 244.254 2.075 30 50 BEEA C[N@+]12CCCC[C@H]1[C@@H](COCCC#N)CCC2 245232174 QARMSOSZILCYGF-IJEWVQPXSA-N 237.367 2.326 30 50 BEEA biogenic O=C1C=CC(=O)[C@H]2[C@@H]1[C@H]1C[C@H]2C2=C1[C@H]1CC[C@H]2C1 254875481 VXFNOXTVNSOZTN-AWKRZQRBSA-N 240.302 2.303 30 50 BEEA Cc1[nH]nc(C(F)F)c1N=C(O)[C@H]1CCCO1 329296630 SXVZVEHDPFBHEN-ZCFIWIBFSA-N 245.229 2.423 30 50 BEEA N#Cc1cncc(N[C@H]2CC23CCCCC3)n1 333737035 XASWPTSTNRWBBS-NSHDSACASA-N 228.299 2.483 30 50 BEEA CCCCCCCN1CCC[C@@H](C(N)=O)C1 2160130 BGQZAHIRBZUDOL-GFCCVEGCSA-N 226.364 2.154 30 50 BEEA Cc1ccc(/C(CCN(C)C)=N/O)cc1 16667593 AFDZTRVBNDNEQF-OUKQBFOZSA-N 206.289 2.125 30 50 BEEA C=CCNC(=O)[C@@H](C)Oc1cccc(C)c1 33671905 VWDFIAICUYLJFN-LLVKDONJSA-N 219.284 2.065 30 50 BEEA ON=Cc1c(F)ccc(C2OCCO2)c1Cl 253369711 HBSWAZVQXCRCJA-UHFFFAOYSA-N 245.637 2.333 30 50 BEEA CC(C)(C#N)NC(=O)Nc1ccccc1 185305 XGKYIUMUIGODRI-UHFFFAOYSA-N 203.245 2.110 30 50 BEEA N#Cc1cnn(Cc2ccc(Cl)cc2)c1N 328043 VPYBXOQUUAZRKG-UHFFFAOYSA-N 232.674 2.039 30 50 BEEA N#Cc1ccc(OCc2ccc(C(=O)O)o2)cc1 552357 GBTXBOTVXAHUMP-UHFFFAOYSA-N 243.218 2.428 30 50 BEEA CC(=O)/C=C1\Nc2cc(C)c(C)cc2NC1=O 6493749 ZZAZWFZOKCTYGV-SDQBBNPISA-N 230.267 2.140 30 50 BEEA Cc1c(C#N)c(N)n(CCc2ccccn2)c1C 6659442 MIPLVBUKSUUXPO-UHFFFAOYSA-N 240.310 2.197 30 50 BEEA CC1(C=O)CCN(C(=O)OC(C)(C)C)CC1 14984808 LMKGOFDRKIAUPZ-UHFFFAOYSA-N 227.304 2.223 30 50 BEEA N#Cc1sc(N)nc1-c1ccccc1 77297038 JHEXUURKXQZMDP-UHFFFAOYSA-N 201.254 2.264 30 50 BEEA CC(=O)c1ccc(C[C@@H](C)NCCC#N)cc1 96027958 LTNKCTBKFYPDNX-LLVKDONJSA-N 230.311 2.323 30 50 BEEA CC1(C)OB(c2ccc(F)s2)OC1(C)C 198312085 MFXPGYRFFOCAMX-UHFFFAOYSA-N 228.097 2.186 30 50 BEEA in-vitro C=CCOC(=O)Nc1ccc(OC)cc1 2165863 WURKYQQUDFMENC-UHFFFAOYSA-N 207.229 2.430 30 50 BEEA C=CCc1c(C)nc(SCC(=C)C)[nH]c1=O 8772865 KIOINBCOUVYFKU-UHFFFAOYSA-N 236.340 2.475 30 50 BEEA N#Cc1cccc(O[C@@]23CCCN(CC2)C3)c1 67871379 BZGQSRKTXUFVIO-AWEZNQCLSA-N 228.295 2.175 30 50 BEEA O=C1C=C2NC(=O)CC[C@]2(c2ccccc2)CC1 71774113 ZKEZSAJAMAOCDU-HNNXBMFYSA-N 241.290 2.081 30 50 BEEA C#CCN(C)C(=O)Nc1cc(C)ccc1F 170616970 KYYDCYLZQVUPAD-UHFFFAOYSA-N 220.247 2.231 30 50 BEEA N#C[C@@H]1[C@@H]2CC[C@H]1CN2Cc1ccccc1 238790007 DMTKPZZTUOSAFQ-IHRRRGAJSA-N 212.296 2.421 30 50 BEEA C=C(C)COC(=O)C[C@@H](CN)CC(C)C 408525624 KLQKZOCVUATWJA-NSHDSACASA-N 213.321 2.117 30 50 BEEA N#Cc1ncoc1N1CCc2ccccc2C1 1857799492 GNNUKOCPILFILT-UHFFFAOYSA-N 225.251 2.109 30 50 BEEA C=C(C)C(=O)Nc1ccc(C(C)=O)cc1 476041 NLFQKJIGJKCUHQ-UHFFFAOYSA-N 203.241 2.404 30 50 BEEA COC(=O)[C@@H](C)[C@H](c1ccccc1)C(C#N)C#N 2025498 NMBCLOZIJOOOOB-GXFFZTMASA-N 242.278 2.243 30 50 BEEA C=CCNC(=O)[C@H](CC)Oc1ccccc1 4694361 XXAIQAFOIYAWAX-LBPRGKRZSA-N 219.284 2.146 30 50 BEEA C=CCC[C@](C)(C#CCN1CCCC1)OC(C)=O 5383309 VYBBLKOOGMOBMF-OAHLLOKOSA-N 249.354 2.374 30 50 BEEA C=CCSc1nnc(NC(=O)CC)s1 21577970 JGKKDSMPGZSNIP-UHFFFAOYSA-N 229.330 2.165 30 50 BEEA C=CC[C@@H]1NC(=O)N(CC2(CCC)CC2)C1=O 1255840714 ZZCAYPIBZIDBTP-JTQLQIEISA-N 236.315 2.063 30 50 BEEA Cc1cc2cc(OC[C@H]3CO3)ccc2n1C 1875378366 BDKMMBVPGBPTGY-LBPRGKRZSA-N 217.268 2.264 30 50 BEEA OC1(C#CC#CC2(O)CCCCC2)CCCCC1 1599919 KJOFBMLTQUHDCL-UHFFFAOYSA-N 246.350 2.384 30 50 BEEA CCOC(=O)[C@@H](C)Cc1ccc(C#N)cc1 198730340 PHDODUJXXOZWPM-JTQLQIEISA-N 217.268 2.300 30 50 BEEA C=CCCCCCN1CC[S@@](=O)[C@@H](C)C1 408514819 OHRAWWOIQIHVBS-SWLSCSKDSA-N 229.389 2.186 30 50 BEEA CCCCCCCCNC(=O)/C=C/C(=O)O 1684119 PTDZPBBGCHHKCY-CMDGGOBGSA-N 227.304 2.104 30 50 BEEA biogenic CC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C=O 72481748 UQRDWBUTDRBGSD-ZDCRXTMVSA-N 239.315 2.125 30 50 BEEA C=C1C(=O)O[C@]23[C@@H](CC[C@@]4(C)O[C@H]24)[C@@H](C)CC[C@H]13 108523267 QWQSMEDUZQDVLA-LFQVXCSGSA-N 248.322 2.452 30 50 BEEA C=CCn1c([C@H](C)O)nc2ccccc21 218830 WILMIIQJYNQBSA-VIFPVBQESA-N 202.257 2.276 30 50 BEEA CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F 1666909 JVHJRIQPDBCRRE-UHFFFAOYSA-N 242.090 2.382 30 50 BEEA C#Cc1cccc(-c2nc(-c3cnccn3)no2)c1 20454939 NLQPTOKXQDYPKJ-UHFFFAOYSA-N 248.245 2.175 30 50 BEEA CC(=O)/C=C/c1cccc(Br)n1 71781540 URGNJDUISJHVHM-AATRIKPKSA-N 226.073 2.446 30 50 BEEA C=CCC[C@H](O)CN[C@@H]1CCCC[C@@H]1C 195567050 UCHFAPPOLLSUKR-RWMBFGLXSA-N 211.349 2.482 30 50 BEEA C[C@H]1CN([C@H](C#N)c2ccccc2F)CCO1 238901396 LYJRBWDFMGIOQE-GXFFZTMASA-N 234.274 2.111 30 50 BEEA CC(C)c1cc(C(=O)N2CC[C@](C)(C#N)C2)no1 598417850 NGHSYPDINTXEPK-CYBMUJFWSA-N 247.298 2.174 30 50 BEEA N=C(S)N/N=C/c1cccc(C(F)(F)F)c1 123701 GDIMOASDCOFPTD-LHHJGKSTSA-N 247.245 2.493 30 50 BEEA in-vivo Cc1c(-c2cnn(C)c2)cc(C#N)n1C(F)F 426618601 YTTBAHZXEOHDFQ-UHFFFAOYSA-N 236.225 2.464 30 50 BEEA CC[C@@H]1S[C@@H](C)CC(=NNC(N)=S)[C@@H]1C 252679947 UAUHIFSBKYNFHU-ZKWXMUAHSA-N 245.417 2.116 30 50 BEEA Cc1ccnc(N/N=C/c2ccccc2)n1 4996210 NBMJAPKGSOJEEE-NTEUORMPSA-N 212.256 2.231 30 50 BEEA CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C)cc1 267373 VHDXSRSUZQEWRY-CYBMUJFWSA-N 244.294 2.212 30 50 BEEA C=C(C)CN(C)c1ccc(-c2nc(C)no2)cn1 12053223 KQKMNOCVGBTZHP-UHFFFAOYSA-N 244.298 2.452 30 50 BEEA C/C(=N/O)c1[nH]c(C)c(/C(C)=N\O)c1C 13452290 HQQGYZCQUPMUBY-AJDRMPRJSA-N 209.249 2.028 30 50 BEEA CC(C)(C)OC(=O)N1CCC[C@](C)(C=O)C1 118519371 GFIQXPZTOFYEMI-LBPRGKRZSA-N 227.304 2.223 30 50 BEEA Cc1cc(C(=O)NCC#N)c(Cl)cc1F 124753898 GAYNIKAWCFVREE-UHFFFAOYSA-N 226.638 2.041 30 50 BEEA CC1(C)OB(c2ccc(CC#N)cc2)OC1(C)C 169743574 URWMFRYGXSHPRV-UHFFFAOYSA-N 243.115 2.052 30 50 BEEA in-vitro CC#CCCN1CCOCC2(CCCC2)C1 376650100 BTULNCNXZZVZTO-UHFFFAOYSA-N 221.344 2.292 30 50 BEEA CCOC(=O)CCCCn1c(C#N)nc(C)c1C 598912169 KHPFPCORXFMRGG-UHFFFAOYSA-N 249.314 2.105 30 50 BEEA COC(=O)/C(=C/c1ccccc1Cl)C(C)=O 8642301 MNMKWCPLHQYQLU-JXMROGBWSA-N 238.670 2.485 30 50 BEEA O=C(/C=C(/O)C(F)(F)F)c1ccncc1 100191221 VOZZNMBXHYXRSN-VMPITWQZSA-N 217.146 2.269 30 50 BEEA COC(=O)c1ccc(OC(C)C)c(C#N)c1 66325504 CKKRKGFHNZXWCL-UHFFFAOYSA-N 219.240 2.132 30 50 BEEA Cc1ccc(-c2cnc(C(=O)O)nc2)cc1C#N 675069061 AXPOJKWSJFUHAT-UHFFFAOYSA-N 239.234 2.022 30 50 BEEA CCc1nc(C#N)c(Cl)nc1Cl 98181045 BOMIYODDZMTKBX-UHFFFAOYSA-N 202.044 2.217 30 50 BEEA in-vitro N#Cc1ccncc1N[C@@H]1CC[C@H](F)C1 335887074 XZAXRZRPXAZUBA-VHSXEESVSA-N 205.236 2.256 30 50 BEEA C=CCc1cc(C(=O)O)cc(OC)c1OC 7974939 OOIOZZQYJBKCMV-UHFFFAOYSA-N 222.240 2.131 30 50 BEEA in-vitro O=C[C@@H]1CCCCN1C(=O)OCc1ccccc1 14808384 DIFLGEVEAZQPMO-ZDUSSCGKSA-N 247.294 2.377 30 50 BEEA in-vitro O=C1C2=C(CCC2)C(=O)[C@@]23CCC[C@@]12C3 45071061 VXIDGKSVYJNMLV-BETUJISGSA-N 202.253 2.179 30 50 BEEA C=CCSc1nc2nc(C)cc(C)n2n1 2182111 NACHPGBLNPVTOX-UHFFFAOYSA-N 220.301 2.019 30 50 BEEA CCOC(=O)[C@H]1C(C)=CC(=O)C[C@@H]1C(C)C 3881447 QBMOPULUXAKJTR-NEPJUHHUSA-N 224.300 2.357 30 50 BEEA biogenic Cc1noc(C)c1C(=O)Nc1ccccc1C#N 6730096 QOBOFRJKAFCUBN-UHFFFAOYSA-N 241.250 2.415 30 50 BEEA C=C1CCN(Cc2ccncc2F)CC1 335589300 IOPPVQBSXJFJLI-UHFFFAOYSA-N 206.264 2.373 30 50 BEEA N#Cc1cc(F)cc(Br)c1N 80441161 XRCVRKGVLONYQR-UHFFFAOYSA-N 215.025 2.042 30 50 BEEA N#Cc1c(N)cccc1OC(F)(F)F 199748030 OCOALFKBAWMSFY-UHFFFAOYSA-N 202.135 2.039 30 50 BEEA in-vitro Cc1cccnc1/N=C1\NC[C@@H](C)S1 528860 RNZQWONLQDAXRL-MRVPVSSYSA-N 207.302 2.102 30 50 BEEA C=CCSc1nnc(NN=C2CCCC2)[nH]1 6856157 AZHUHUXWMKXYJS-UHFFFAOYSA-N 237.332 2.425 30 50 BEEA CC(C)(COCc1ccccc1)NC(=O)CC#N 253397338 OLYIHBPBNKWKIE-UHFFFAOYSA-N 246.310 2.012 30 50 BEEA N#Cc1cncc(N2CCC[C@H]2C2CCC2)n1 333770214 FGLBYQAMFOTRIK-LBPRGKRZSA-N 228.299 2.117 30 50 BEEA C[C@H](C(=O)c1ccccc1)[n+]1ccccc1 1668343 WDUPASOLSULDTJ-GFCCVEGCSA-N 212.272 2.418 30 50 BEEA N#CC1(c2ccnc3ccccc23)CCNCC1 35287541 RPSYMGLTJKBUON-UHFFFAOYSA-N 237.306 2.380 30 50 BEEA in-vitro CCCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1 1695152 GLOUBERQTNNKJT-WCQYABFASA-N 220.268 2.254 30 50 BEEA C=CCc1cc(C(=O)NC2CC2)ccc1OC 14398331 QRUHELVIQPFBJW-UHFFFAOYSA-N 231.295 2.316 30 50 BEEA CC(C)(C)OC(=O)N[C@H]1CC[C@H](C=O)CC1 100007257 GPDBIGSFXXKWQR-AOOOYVTPSA-N 227.304 2.269 30 50 BEEA Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F 169747494 UNTVLIKQVDPHFS-UHFFFAOYSA-N 236.095 2.433 30 50 BEEA C[C@@]12CCN(C(=O)OCc3ccccc3)C[C@@H]1O2 242543467 KAZPRJMVWGWTGZ-GXTWGEPZSA-N 247.294 2.186 30 50 BEEA C=C/C(O)=N/Cc1nnc(C(C)(C)C)s1 328599951 UVRRUHGAXUCXSJ-UHFFFAOYSA-N 225.317 2.478 30 50 BEEA N#CCC(=O)Nc1ccc(Br)cc1 64804 JRUFTJOJESSNQC-UHFFFAOYSA-N 239.072 2.301 30 50 BEEA C=CCNc1nc(Cl)nc(NC(C)(C)C)n1 2478682 DCSMZXJHJZDZBS-UHFFFAOYSA-N 241.726 2.333 30 50 BEEA C[Si](C)(C)c1cc2ncc(/C=N/O)cc2o1 169794234 CQNPYIXCRNPAEL-NTUHNPAUSA-N 234.331 2.181 30 50 BEEA in-vitro C#CC1CCC(NCCC2CCN(C)CC2)CC1 888099317 ZMZBIJHXQHMNIQ-UHFFFAOYSA-N 248.414 2.500 30 50 BEEA CC1(C)COc2ccc(OC[C@H]3CO3)cc21 1875378352 ATLQZZLGMQUQFK-JTQLQIEISA-N 220.268 2.134 30 50 BEEA COc1cc(OCC2CCOCC2)ccc1C#N 194501506 KPBDTLTTYGVXIT-UHFFFAOYSA-N 247.294 2.372 30 50 BEEA CC(C)(CNc1ncccc1C#N)N1CCCC1 670457668 BLCNQDMAVBMZLT-UHFFFAOYSA-N 244.342 2.240 30 50 BEEA CC(C)C[C@@H]1CN(c2cc(C#N)ccn2)CCO1 670473277 ABYMLWLYLFSTDR-CYBMUJFWSA-N 245.326 2.205 30 50 BEEA CCCOC(=O)C[n+]1csc2ccccc21 2875022 QVUMEZMNEBJLOW-UHFFFAOYSA-N 236.316 2.142 30 50 BEEA C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(=C)CC[C@H]1O 6491310 FKBUODICGDOIGB-PFFFPCNUSA-N 248.322 2.211 30 50 BEEA biogenic,in-vitro N#Cc1ccc(Cl)nc1Br 238586885 HULRMGBWFXVVHB-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA CC/C=C1/CCN(c2cnccc2C#N)C1 1875392729 QTWIFJRMSRXIET-JYOAFUTRSA-N 213.284 2.500 30 50 BEEA C#CCOc1c(Cl)cc(C=O)cc1OC 2654585 GZMMTXTYVLJLFM-UHFFFAOYSA-N 224.643 2.173 30 50 BEEA in-vitro C=CCN(Cc1ccccc1OC)C(C)=O 55343454 FWHPXKFTOUHUNG-UHFFFAOYSA-N 219.284 2.230 30 50 BEEA CC(=O)C1=C(Nc2ccccc2)CCC1=O 101405686 WDJFUGASYSJLLK-UHFFFAOYSA-N 215.252 2.305 30 50 BEEA C[C@H]1CCCCN1/C(N)=N\C(=O)c1ccccc1 6932508 FWYFCNULTVYKGY-NSHDSACASA-N 245.326 2.016 30 50 BEEA C=C(C)C[C@H](C)C(=O)Nc1nccc(C)n1 194666384 OFZXASPCBZYVHD-VIFPVBQESA-N 219.288 2.326 30 50 BEEA C[C@H]1CCC[C@H](C)C1NC(=O)c1ccc(C#N)[nH]1 269916095 XDFRGBKVSXUNKT-UWVGGRQHSA-N 245.326 2.441 30 50 BEEA C[C@@H](c1ccc(F)cc1F)N(C)CC#N 299350990 GZFSUGSVYIZLSA-QMMMGPOBSA-N 210.227 2.481 30 50 BEEA C=CCc1cc(C=O)cc(OCC)c1O 452086 GCRUTWYFGMDAHH-UHFFFAOYSA-N 206.241 2.332 30 50 BEEA in-vitro CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1C 25627284 AZDZMWJRBQABPZ-MRVPVSSYSA-N 249.310 2.070 30 50 BEEA CC(C)(C)OC(=O)Nc1cc(C#N)ccc1N 167461987 XHPKRHHURHVQFW-UHFFFAOYSA-N 233.271 2.487 30 50 BEEA O=C1C=CC(=O)CCc2ccc(cc2)CC1 254823036 UGZKMDMCLIFIIT-UHFFFAOYSA-N 214.264 2.260 30 50 BEEA Cc1cnccc1-c1cnn([C@H](C)C#N)c1 600779710 YQLRAGOMQFOAJI-SNVBAGLBSA-N 212.256 2.338 30 50 BEEA Cc1cc(N2CC[C@@H](CC#N)C2)ncc1[N+](=O)[O-] 952883599 VMYOPUWORDHKAK-SNVBAGLBSA-N 246.270 2.038 30 50 BEEA C=CCn1c(-c2ccco2)n[nH]c1=S 239020 YSDWGZLERHARHG-UHFFFAOYSA-N 207.258 2.387 30 50 BEEA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H](C=O)CC1 57354231 PJGLIJYHRJWIKF-SNVBAGLBSA-N 227.304 2.223 30 50 BEEA in-vitro N#CCC(=O)c1ccc(C(F)(F)F)cn1 238570116 NXLIXRRSPUPNDU-UHFFFAOYSA-N 214.146 2.197 30 50 BEEA N#Cc1ccnc(N2CCC[C@@H]3CCC[C@H]32)n1 297040576 HVVVNGMOZPZBDW-CMPLNLGQSA-N 228.299 2.117 30 50 BEEA C#Cc1ccc(CN[C@@H](C)[C@H]2CCOC2)cc1 585079557 YCGABWSJSUBJRD-WFASDCNBSA-N 229.323 2.183 30 50 BEEA CCCOC(=O)[C@H]1O[C@@]1(C)c1ccccc1 1695151 GLOUBERQTNNKJT-YPMHNXCESA-N 220.268 2.254 30 50 BEEA Cc1snc(Sc2ncccn2)c1C#N 3134751 QECWAWICAGNJHR-UHFFFAOYSA-N 234.309 2.264 30 50 BEEA N#Cc1ccc2sc(C(=O)O)cc2c1 108271214 ZYPDMDQLHAAUOJ-UHFFFAOYSA-N 203.222 2.471 30 50 BEEA N#Cc1ccc(Br)c(F)c1N 169797924 JYLJOBZPUMLBHA-UHFFFAOYSA-N 215.025 2.042 30 50 BEEA in-vitro CC1(C)OB(c2c[nH]c3ccccc23)OC1(C)C 169912705 WQPRSRMWYVTUTE-UHFFFAOYSA-N 243.115 2.467 30 50 BEEA in-vitro CC1(C)OB(c2ccc(CF)cc2)OC1(C)C 204323015 OFYNCXMIUNHOFP-UHFFFAOYSA-N 236.095 2.455 30 50 BEEA in-vitro N#C[C@H](N)Cc1ccc(Cl)cc1Cl 212974396 FXVJGBOPURMEHC-MRVPVSSYSA-N 215.083 2.387 30 50 BEEA Cn1cc(-c2nc3c(cc2C#N)CCCC3)cn1 426730347 GPUBTRNYZFOVOV-UHFFFAOYSA-N 238.294 2.233 30 50 BEEA C=C(C)COc1ccc2c(c1)C(=O)OC2 585123176 ZTYVEZXEZINUOC-UHFFFAOYSA-N 204.225 2.312 30 50 BEEA Cc1cnccc1-c1cnn([C@@H](C)C#N)c1 600779709 YQLRAGOMQFOAJI-JTQLQIEISA-N 212.256 2.338 30 50 BEEA C=CC(=O)N1CCC(c2ccc(C#N)cc2)CC1 899226182 MKGVXVBHCLAYMJ-UHFFFAOYSA-N 240.306 2.450 30 50 BEEA CCN(CC)CCOc1ccccc1C#N 4868419 ZCAWHGPPVVVHPC-UHFFFAOYSA-N 218.300 2.279 30 50 BEEA in-vitro CC(C)(COS(C)(=O)=O)c1ccccc1F 261506866 BTNMXAOPBLUZFA-UHFFFAOYSA-N 246.303 2.080 30 50 BEEA N#CCN1CC[C@H](c2ccc(F)cc2)C1 268050769 VACNNOGGFXSJEO-NSHDSACASA-N 204.248 2.139 30 50 BEEA Cc1ccc(N2CCC[C@@](C)(O)CC2)nc1C#N 366509014 ZBDGOUQXQJMDTR-CQSZACIVSA-N 245.326 2.003 30 50 BEEA C=CCN(C(=O)[C@H]1CCCc2nc[nH]c21)C1CC1 1775987203 NOOOZZJDQFMMFP-NSHDSACASA-N 245.326 2.007 30 50 BEEA C#Cc1cc(C(=O)O)cc(C(F)(F)F)c1 1857784154 GKWHSPIZHNPYNO-UHFFFAOYSA-N 214.142 2.385 30 50 BEEA CCN(CC)CC#CC(CC)(CC)OC(C)=O 2491041 NSSCXPXVNZIJIQ-UHFFFAOYSA-N 239.359 2.454 30 50 BEEA COC(=O)c1cc(C#N)cc(C(F)(F)F)c1 114062378 BGUJITPVPBBWEW-UHFFFAOYSA-N 229.157 2.364 30 50 BEEA CO[C@H](C)CN[C@@H](C)c1ccc(C#N)cc1 164074024 FTWXTJGGQNSKAI-MNOVXSKESA-N 218.300 2.244 30 50 BEEA Cc1ccc(Cc2noc(C(C)(C)C#N)n2)cn1 274021826 XKDNFWGRBROHTE-UHFFFAOYSA-N 242.282 2.165 30 50 BEEA Cc1cc(F)c(C#N)nc1Br 1857786689 XVKPHTBUQMRQGO-UHFFFAOYSA-N 215.025 2.163 30 50 BEEA Cc1cccc(/C=N/n2c(C)nnc2C)c1 232106 SWHDFEXAOKTZNV-MDWZMJQESA-N 214.272 2.086 30 50 BEEA C=CCc1cc(C)ccc1OCCNCCOC 3001135 WVXZQMOJEWAUIM-UHFFFAOYSA-N 249.354 2.338 30 50 BEEA COc1cc(OC)c(C)c(CC#N)c1C 44126479 FKUJBSMOICKOFG-UHFFFAOYSA-N 205.257 2.387 30 50 BEEA CCCc1cc(-c2cc[nH]c2)nc(N)c1C#N 71388700 FJHQUDHVLZDKKX-UHFFFAOYSA-N 226.283 2.483 30 50 BEEA Cc1cc(C#CC2CC2)ccc1C(=O)O 150229604 SICVWYNZRQRPMS-UHFFFAOYSA-N 200.237 2.455 30 50 BEEA CCOC(C#C[Si](C)(C)C)OCC 169744010 MDRSJACTZKYOAL-UHFFFAOYSA-N 200.354 2.266 30 50 BEEA CC1(C)OB(Cc2ccco2)OC1(C)C 206068873 OZEWWWCNQGDOMA-UHFFFAOYSA-N 208.066 2.454 30 50 BEEA c1ccc(C/N=C2/NC[C@@H](C3CCCC3)N2)cc1 1775994022 PNDJYPDBTIJJQE-AWEZNQCLSA-N 243.354 2.294 30 50 BEEA CC#CC(=O)NCc1csc(C(C)(C)C)n1 1875363065 FFLWXIWCKLLTNT-UHFFFAOYSA-N 236.340 2.080 30 50 BEEA C=C(C)COc1ccc(C(=O)NCC)cc1 6747578 DKLOOWBYBAYWHF-UHFFFAOYSA-N 219.284 2.391 30 50 BEEA CC#CC(=O)NCc1cccc(CSC)c1 283959688 ZXKTVNNFHBFZRH-UHFFFAOYSA-N 233.336 2.189 30 50 BEEA Cc1noc(C)c1N=C(O)COCC1CC1 328894441 VRRYBJUFPREBCH-UHFFFAOYSA-N 224.260 2.306 30 50 BEEA O=C(c1ccco1)N(O)c1ccccc1 193272 CCTHSALYFOIKCZ-UHFFFAOYSA-N 203.197 2.316 30 50 BEEA biogenic N/N=C1\CCCc2c1[nH]c1ccc(F)cc21 460083 LIJLMOXSSFQPGU-LFIBNONCSA-N 217.247 2.306 30 50 BEEA CC#CCCC(=O)Nc1cccc(C(=O)O)c1 2762051 JWEKUSIKBDGEPU-UHFFFAOYSA-N 231.251 2.127 30 50 BEEA COc1ccc(C=O)cc1OCCCC#N 19513144 FJHRBOQTQGXTGF-UHFFFAOYSA-N 219.240 2.190 30 50 BEEA in-vitro O=C(/C=N/O)CCCCCN1CCCCCC1 19720869 DLDCIMJAXZRTIB-WYMLVPIESA-N 240.347 2.452 30 50 BEEA N#C[C@H](c1cccc([N+](=O)[O-])c1)N1CCCC1 34924996 CTMPSAKTWCHPSJ-GFCCVEGCSA-N 231.255 2.255 30 50 BEEA COc1ccc(COCC2(C=O)CC2)cc1 201180129 SRRVZEBYVKAWLT-UHFFFAOYSA-N 220.268 2.191 30 50 BEEA N#Cc1ccc2cccc(OC[C@H]3CO3)c2c1 1875378875 KSMIBTWMBVCGAK-GFCCVEGCSA-N 225.247 2.489 30 50 BEEA Cc1cc[n+](CC(=O)Nc2ccccc2F)cc1 5793408 SJMJBWWZXASOJC-UHFFFAOYSA-O 245.277 2.060 30 50 BEEA CCOC(=O)[C@@]1(C)O[C@@H]1c1ccccc1 39207092 PTJLNEHAZVPEFQ-PWSUYJOCSA-N 206.241 2.080 30 50 BEEA in-vitro Cc1ccc(Nc2cccc(C#N)n2)nc1 238851095 FADNQOROOVXLSY-UHFFFAOYSA-N 210.240 2.400 30 50 BEEA C=CCOc1ccc(CN2CCOCC2)cc1 19782535 WYDXEBMKXWVZCT-UHFFFAOYSA-N 233.311 2.084 30 50 BEEA O[C@H](C#CCN1CCCCC1)c1ccccc1 275403 ZVAYTFMPEMZEEJ-OAHLLOKOSA-N 229.323 2.209 30 50 BEEA C=C1CCCc2cc(O)c(OC)cc2C1=O 25540454 KRVFVBQRQZQYMZ-UHFFFAOYSA-N 218.252 2.476 30 50 BEEA N#Cc1cc(C(=O)O)cc(C(F)(F)F)c1 95762006 CILFQQDMSXNYDM-UHFFFAOYSA-N 215.130 2.275 30 50 BEEA in-vitro N#Cc1ccc(Br)nc1Cl 35270512 DIEHMQUALZXXSE-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA in-vitro CN(C)/C=C/CC(=O)C#Cc1ccccc1 102295947 BEWJFTPCXCBHNS-WUXMJOGZSA-N 213.280 2.073 30 50 BEEA N#CC(C#N)CC(=O)c1ccccc1F 113286601 NOUFLZSMHQHSHA-UHFFFAOYSA-N 202.188 2.062 30 50 BEEA CCN(CCC#N)C(=O)Nc1ccc(C)nc1 161551638 ZDVAFHLUCRLXEP-UHFFFAOYSA-N 232.287 2.158 30 50 BEEA C[Si](C)(C)C#Cc1cnc(C#N)c(F)c1 169794025 LLWNCDQABKNLAA-UHFFFAOYSA-N 218.307 2.321 30 50 BEEA in-vitro C=CCC(C)(C)CN1CC[C@@H](CC(=O)NC)C1 820449167 AYIZFNNFCNGJEY-LBPRGKRZSA-N 238.375 2.047 30 50 BEEA CC(C)[C@H]1c2ccccc2CCN1C(=O)[C@@H]1CO1 1875373009 ROXIVDZBCHVQIC-KBPBESRZSA-N 245.322 2.167 30 50 BEEA COC(=O)[C@@H](CCCCCCCC#N)OC 3075411 YLIWKYCINZEOQY-LLVKDONJSA-N 227.304 2.429 30 50 BEEA CC(C)(C)OC(=O)N1CCC[C@H]1CC#N 34415585 GSNDDHMLFYORQI-VIFPVBQESA-N 210.277 2.300 30 50 BEEA in-vitro C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C[C@H]12)[C@@H](C)CC[C@H]3O 95911954 FRNIMDDQCZHAFA-SCFTVSGOSA-N 248.322 2.211 30 50 BEEA endogenous,in-man CC(NCc1ccccc1)=C1C(=O)CCCC1=O 100639844 UTTZOOBXQZOYOZ-UHFFFAOYSA-N 243.306 2.372 30 50 BEEA Cn1cnc2cc(C#C[Si](C)(C)C)cnc21 169794250 XWXFNPDZHIPSIR-UHFFFAOYSA-N 229.359 2.197 30 50 BEEA in-vitro CCOC(=O)C1=C(C)C(C(C)=O)=C(C)C1 252483101 DVAFRDAICTWRFS-UHFFFAOYSA-N 208.257 2.175 30 50 BEEA N#Cc1ccc(Nc2n[nH]c(C3CC3)n2)cc1 1775985738 YJPONDHJWZEDDQ-UHFFFAOYSA-N 225.255 2.297 30 50 BEEA O=C(CS)Nc1cccc(Br)c1 111798 LGRVRGOLLDGYCS-UHFFFAOYSA-N 246.129 2.317 30 50 BEEA C=C(C)C(=O)Oc1ccc(NC(C)=O)cc1 3097903 PZJZQKCKFRXTMP-UHFFFAOYSA-N 219.240 2.127 30 50 BEEA CN(CCC[C@H]1CO1)C(=O)OC(C)(C)C 137693038 DNACUGFUHHLHTJ-VIFPVBQESA-N 215.293 2.032 30 50 BEEA COc1ccc(C(C)(C)C(=O)N[C@@H](C)C#N)cc1 152324486 APOHBPRNORDQFW-JTQLQIEISA-N 246.310 2.001 30 50 BEEA COc1ccc(B2OC(C)(C)C(C)(C)O2)s1 169969428 WAUOLRNNTGNWJP-UHFFFAOYSA-N 240.133 2.056 30 50 BEEA N#Cc1ccc(CSc2nnc(N)s2)cc1 84268 CVKQYFVIIWAGRP-UHFFFAOYSA-N 248.336 2.284 30 50 BEEA in-vitro COC(=O)c1ccccc1SCC#N 2170116 IZZWSNNLFRAPRY-UHFFFAOYSA-N 207.254 2.089 30 50 BEEA N#CCc1cnc(F)c(Br)c1 238595707 XPEIKSGOKDHVDP-UHFFFAOYSA-N 215.025 2.049 30 50 BEEA c1cc2cnsc2cc1OC[C@H]1CO1 1875389997 FGTGYCDMRDEHHX-VIFPVBQESA-N 207.254 2.074 30 50 BEEA Cc1cc(C(F)(F)F)c(C#N)c(N)c1C#N 469348 UPIFYKLIYUXXAB-UHFFFAOYSA-N 225.173 2.339 30 50 BEEA C#CCn1c(-c2ccccc2)ccc(C#N)c1=O 1402944 YQHMVRMTTLILGZ-UHFFFAOYSA-N 234.258 2.020 30 50 BEEA N#Cc1cccc(NC(=O)C2CCC2)c1 3221963 VYVJELKCSROAJJ-UHFFFAOYSA-N 200.241 2.297 30 50 BEEA in-vitro C#C[C@]1(O)C[C@H](C)S[C@H]2CCCC[C@H]21 4746862 HMMPBKORGPXTEU-USZNOCQGSA-N 210.342 2.435 30 50 BEEA N#Cc1ccc(OC2CCOCC2)cc1 12370475 ITXQSYHCKPGZLV-UHFFFAOYSA-N 203.241 2.116 30 50 BEEA in-vitro C[Si](C)(C)c1cc2ncc(C#N)cc2o1 169794241 HZYGQYDQNDEJAV-UHFFFAOYSA-N 216.316 2.245 30 50 BEEA in-vitro C#CCC(C)(C)C(=O)Nc1ccccc1O 170596952 OKQNXHQOLFZSIE-UHFFFAOYSA-N 217.268 2.380 30 50 BEEA C[Si](C)(C)C#Cc1cncc(C#N)c1 196234860 KYRGXHJJVLHTSE-UHFFFAOYSA-N 200.317 2.182 30 50 BEEA in-vitro C[C@]12CCN(C(=O)OCc3ccccc3)C[C@@H]1O2 242543469 KAZPRJMVWGWTGZ-JSGCOSHPSA-N 247.294 2.186 30 50 BEEA C=CCNc1nc(N2CCCC2)nc(C)c1C 1529190637 JVZZWWWJOPYCJQ-UHFFFAOYSA-N 232.331 2.292 30 50 BEEA C[C@H](C#N)n1cc(-c2cccc3c2OCO3)cn1 1875332377 YYLCCAAXLLNQIR-SECBINFHSA-N 241.250 2.363 30 50 BEEA Cc1nn2c(N)c(C#N)cnc2c1-c1ccccc1 35214 XAFYBKNNHLDYKS-UHFFFAOYSA-N 249.277 2.159 30 50 BEEA C=C(C)CSc1nnc(-c2ccccc2)n1N 526029 FORMOWLRVJCQEU-UHFFFAOYSA-N 246.339 2.327 30 50 BEEA COCCNc1oc(-c2cccs2)nc1C#N 2835677 STGVOEXMCSITIH-UHFFFAOYSA-N 249.295 2.333 30 50 BEEA C=CCNC(=O)[C@@H](C)Oc1ccccc1C 16605721 SMYQOGCWJUTUJP-LLVKDONJSA-N 219.284 2.065 30 50 BEEA COC(=O)[C@]1(C)O[C@@]1(C)c1cccc(C)c1 203647761 DNHFMRWYJQXSLM-STQMWFEESA-N 220.268 2.172 30 50 BEEA N#Cc1ccc(N2CC(CC(F)F)C2)nc1 335591191 OGZFGMZLSYNPEQ-UHFFFAOYSA-N 223.226 2.045 30 50 BEEA C#CCN(CC#N)C(=O)c1ccc(Cl)cc1C 252493930 NGOLVRCKGJUYFJ-UHFFFAOYSA-N 246.697 2.247 30 50 BEEA CC(C)N1CCC[C@H]1CNc1cc(C#N)ccn1 826796096 IGOYBRUJDVXEEW-ZDUSSCGKSA-N 244.342 2.238 30 50 BEEA N#Cc1ccc(C(=O)O)c(C(F)(F)F)c1 71613090 GRUPENLXDNWNIV-UHFFFAOYSA-N 215.130 2.275 30 50 BEEA in-vitro CC1(C)OB(C2=CCCCOC2)OC1(C)C 958537990 NSSSJHYCENRXAR-UHFFFAOYSA-N 224.109 2.355 30 50 BEEA Cc1cc(C)c(/C=N/n2cnnc2)cc1C 269046 YBHHDXWUJLKGGQ-GIDUJCDVSA-N 214.272 2.086 30 50 BEEA CCN(CC)CC#CC[C@H](C)OCCC#N 2930829 AQXCTIPSQJETKP-ZDUSSCGKSA-N 222.332 2.040 30 50 BEEA CC(C)(C)c1cncc(OC[C@@H]2CO2)c1 1857780236 WKILIKYRCWTEOI-LLVKDONJSA-N 207.273 2.157 30 50 BEEA N#CCn1ccc(=O)c2cc(Cl)ccc21 40162870 MGVFPEIQGOLLKN-UHFFFAOYSA-N 218.643 2.178 30 50 BEEA C#Cc1ccc(C(=O)N2CCCSCC2)cc1 585122315 WPPYPDBEMRZGKR-UHFFFAOYSA-N 245.347 2.247 30 50 BEEA C=CC[C@H]1NC(=O)N(CC2(CCC)CC2)C1=O 1255840716 ZZCAYPIBZIDBTP-SNVBAGLBSA-N 236.315 2.063 30 50 BEEA N#C[C@H](c1ccccn1)c1ccc(Cl)nn1 169585 QRUUQMRAWJZDCW-MRVPVSSYSA-N 230.658 2.180 30 50 BEEA in-vitro O/C(=N\c1nncs1)Oc1ccccc1 443335 NSXBMBIDWCWNTB-UHFFFAOYSA-N 221.241 2.163 30 50 BEEA in-vitro C=CCNC(=O)Nc1cccc(OC)c1 2170946 KPBYUMILYALJHL-UHFFFAOYSA-N 206.245 2.003 30 50 BEEA CC(=O)N[C@H](C#N)[C@H]1CCCc2ccc(C)cc21 45027509 VWJPVPAIZOVZSQ-DZGCQCFKSA-N 242.322 2.443 30 50 BEEA N#Cc1cc(F)ccc1N1CCC(C#N)CC1 174708006 JHMREVSDJYIKTG-UHFFFAOYSA-N 229.258 2.437 30 50 BEEA C=C/C(O)=N/[C@H](Cn1cncn1)c1ccccc1 328599276 RDZQVQWGKGRTJI-GFCCVEGCSA-N 242.282 2.162 30 50 BEEA CC1(C)C[C@@H]1/C(O)=N/[C@@H]1CCc2c[nH]nc2C1 328762182 YPVQJJLHEULFDR-NXEZZACHSA-N 233.315 2.270 30 50 BEEA C[C@]12CCC3=CC(=O)CC[C@@H]3[C@H]1CC[C@@H]2O 402212 RHXBLHCLAZYVEJ-CRWXNKLISA-N 220.312 2.463 30 50 BEEA C=CCc1ccc(OCCNC)c(OC)c1 5013458 WUXSMFCPDUPFAQ-UHFFFAOYSA-N 221.300 2.022 30 50 BEEA CC[C@@]1(c2ccccc2F)O[C@@H]1C(=O)OC 168209295 HDFIRINCEXGTNX-PWSUYJOCSA-N 224.231 2.003 30 50 BEEA CCSc1cccnc1C(=O)NCCCC#N 450548158 QJXKKVZLEXQMOW-UHFFFAOYSA-N 249.339 2.227 30 50 BEEA CCN(CC#CC(C)(C)O)c1ccccc1 5794283 ZKJDWFMLIQQYHF-UHFFFAOYSA-N 217.312 2.287 30 50 BEEA C=C(C)C(=O)O[C@@]12C[C@H]3C[C@@H](C1)C[C@](O)(C3)C2 103656277 OOIBFPKQHULHSQ-VWUVDNNOSA-N 236.311 2.189 30 50 BEEA in-vitro C=C/C(O)=N/Cc1ccc2cnn(C)c2c1 328599426 RTOFFGSLFXJUGM-UHFFFAOYSA-N 215.256 2.216 30 50 BEEA CC[C@H](O)C#C[C@](C)(O)CCC=C(C)C 2077737 MFUMAMONCVKBLU-QWHCGFSZSA-N 210.317 2.258 30 50 BEEA N#CCOc1ccc(C2=NCCS2)cc1 2169317 GQEVWXYAFGXFEJ-UHFFFAOYSA-N 218.281 2.082 30 50 BEEA in-vitro COc1ccccc1C1(C#N)CCOCC1 2840617 ATFAPVCEVDLATK-UHFFFAOYSA-N 217.268 2.267 30 50 BEEA in-vitro COc1cccc(O[C@@H](C)C(=O)/C=C/N(C)C)c1 3134308 DULANNSDWJJJLF-FBOQAHMBSA-N 249.310 2.107 30 50 BEEA COc1cc(CC#N)c(C(F)(F)F)cn1 238391566 WSXFKCFZGHRJKU-UHFFFAOYSA-N 216.162 2.175 30 50 BEEA N#Cc1cccc(N2CCC[C@H]2c2ccn[nH]2)n1 287545646 BUFNXTWYKVNHPF-LBPRGKRZSA-N 239.282 2.018 30 50 BEEA C=CCN(Cc1ccccn1)C1CCOCC1 65409370 IWAJGNWNKRCIFJ-UHFFFAOYSA-N 232.327 2.249 30 50 BEEA CN/N=C(/C(=O)c1ccccc1)c1ccccc1 2165338 FHXQDYMEZCTRGK-SAPNQHFASA-N 238.290 2.493 30 50 BEEA CCOP(=O)(OCC)C1(C#N)CC1 2310309 LHGVGWKCSFDHHM-UHFFFAOYSA-N 203.178 2.309 30 50 BEEA C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1C=O 224534208 PLVBIBPBUCVLHC-NXEZZACHSA-N 227.304 2.078 30 50 BEEA in-vitro N#CC1(C#N)[C@H]2/C=C\C/C=C\C=C/[C@H]2C1(C#N)C#N 101137841 VAGZSGUNFSKNMU-LUBVTFINSA-N 246.273 2.372 30 50 BEEA N#Cc1cccnc1NCC1CC(F)(F)C1 291908328 QMWBPQALRIULDC-UHFFFAOYSA-N 223.226 2.410 30 50 BEEA N#CCc1ccc(Br)cc1C#N 59269049 JFJQZQISHKWUQJ-UHFFFAOYSA-N 221.057 2.387 30 50 BEEA in-vitro Cc1cc(C)c2ccc(/C=N/O)nc2c1O 100081558 AYGNPZLVDLAIJB-AWNIVKPZSA-N 216.240 2.365 30 50 BEEA biogenic C[Si](C)(C)C#CI 169744007 HNIRHTRSZDSMOF-UHFFFAOYSA-N 224.117 2.260 30 50 BEEA in-vitro O=S(=O)(/N=C/c1ccccc1)c1ccccc1 100008924 MPNRJEPBAYEQBY-SDNWHVSQSA-N 245.303 2.494 30 50 BEEA in-vitro CC1=C(C)C(=O)C(Cl)=C(Cl)C1=O 100700289 AYRNOTNKIMVGIC-UHFFFAOYSA-N 205.040 2.164 30 50 BEEA C=CCOC(=O)c1cccc2oc(C)nc12 225465812 AFVGGZJBGNCZLY-UHFFFAOYSA-N 217.224 2.479 30 50 BEEA Cc1nn(C)c(C)c1[C@@H]1CCCN1[C@H](C)CC#N 247441795 ZZXRSXYBAWOIAP-MFKMUULPSA-N 246.358 2.476 30 50 BEEA N#Cc1ccc(NC(=O)c2ccco2)cc1 151613 MXCQGSKHIBMFMM-UHFFFAOYSA-N 212.208 2.404 30 50 BEEA in-vitro CNOC(=O)/N=C(\CSC)C(C)(C)C 43763870 AGBTZYDUBVIKEZ-YRNVUSSQSA-N 218.322 2.108 30 50 BEEA C=C1CCC(C(=O)N2CC(OC(F)F)C2)CC1 897493607 FWSFCNIVMRXFSX-UHFFFAOYSA-N 245.269 2.183 30 50 BEEA CC#CCNc1ccccc1N1CCC(O)CC1 271873117 YLDBMSLZQSSYJZ-UHFFFAOYSA-N 244.338 2.083 30 50 BEEA CCCC(=O)Nc1ccc(CC#N)cc1 20975884 HXWMWISZSFXSMD-UHFFFAOYSA-N 202.257 2.491 30 50 BEEA O=C/C(=N/Nc1ccccc1)C(=O)c1ccco1 13119985 DFAHAWHPFTWAGJ-PTNGSMBKSA-N 242.234 2.129 30 50 BEEA C=CCNC(=O)[C@H](C)Oc1cc(C)ccc1C 13710123 HCFDXBMPBXBPFK-LBPRGKRZSA-N 233.311 2.373 30 50 BEEA N#Cc1cnc2ncc([N+](=O)[O-])cc2c1Cl 34581152 SQWPBMZKTZRMJW-UHFFFAOYSA-N 234.602 2.063 30 50 BEEA O=[N+]([O-])c1cc(/C=N/O)ccc1Cl 100097597 ONIQTTDQIOTCLD-RUDMXATFSA-N 200.581 2.056 30 50 BEEA in-vitro CC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 195833710 UTUYXAZSJTZJGG-UHFFFAOYSA-N 246.115 2.188 30 50 BEEA N#Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 2529881 FSQINZQIPFZWKX-UHFFFAOYSA-N 216.118 2.485 30 50 BEEA in-vitro C#CCOc1ccc(/C=N/O)cc1Cl 2988605 YGEPPYJOIUFKFM-KPKJPENVSA-N 209.632 2.160 30 50 BEEA CN(C)c1ccc(C#N)c(Br)c1 148359382 SXAHEWNAHQTFLP-UHFFFAOYSA-N 225.089 2.387 30 50 BEEA N#Cc1cc(Oc2ccc(F)cc2)ncn1 260372719 ZTEFJPNEVCITLW-UHFFFAOYSA-N 215.187 2.280 30 50 BEEA CC#CC(=O)N[C@H]1C[C@@]1(C)c1ccc(F)c(F)c1 408515918 PZHKYLUVGJRFMZ-JSGCOSHPSA-N 249.260 2.134 30 50 BEEA O=C(O)CCC(=O)/C=C/c1ccccc1 1383549 WHJRPMKIJXEPDG-VOTSOKGWSA-N 204.225 2.134 30 50 BEEA CCN(O)C(C)(C)/C(=N/O)c1ccccc1 2839307 FZZJJSADGZWGGY-ACCUITESSA-N 222.288 2.355 30 50 BEEA N#CCc1cc([N+](=O)[O-])ccc1Br 117204870 LZTIMLRTOYLPAQ-UHFFFAOYSA-N 241.044 2.423 30 50 BEEA N#Cc1cc(F)c(F)c(Br)c1O 260981045 WCWZSTYALPUHGA-UHFFFAOYSA-N 233.999 2.305 30 50 BEEA CC(C)(C)[C@](C)(O)C#CCN1CCCCC1 296016 NDHPXRNUMRFRRQ-CQSZACIVSA-N 223.360 2.273 30 50 BEEA C=CCOc1ccccc1CN1CCC[C@@H]1CO 6667477 WVTSGTRVBKRDJR-CQSZACIVSA-N 247.338 2.208 30 50 BEEA Cc1cc(C)c(C#N)c(N2CCCC2)n1 20256551 AZAOVFIBBQKZDL-UHFFFAOYSA-N 201.273 2.170 30 50 BEEA in-vitro COC(=O)[C@@]12CC=CCCC1=CC(=O)CC2 45028095 XRFWIQDOPLUSBA-CYBMUJFWSA-N 220.268 2.175 30 50 BEEA C[C@@H]1O[C@H]1C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C 2325899183 RYCMMMOSLLXQAZ-XYJRDEOASA-N 249.354 2.272 30 50 BEEA OC1(C#CC2(O)CCCCC2)CCCCC1 224755 YMAIXWWPLZFJLA-UHFFFAOYSA-N 222.328 2.380 30 50 BEEA in-vitro CCOC(=O)[C@H]1c2ccccc2C=C[C@H]1C#N 333779 LXHFUJZYPRCIOK-WCQYABFASA-N 227.263 2.500 30 50 BEEA CCCCO/C(O)=N/c1ncc([N+](=O)[O-])s1 5951517 WLFKRLGPQVLYMM-UHFFFAOYSA-N 245.260 2.414 30 50 BEEA N/C(=N/O)[C@H]1CCCc2c1[nH]c1ccccc21 12360259 QNJBUGJLMUDEEU-JTQLQIEISA-N 229.283 2.334 30 50 BEEA CCOC(=O)[C@H](C)Cc1ccc(C#N)cc1 198730358 PHDODUJXXOZWPM-SNVBAGLBSA-N 217.268 2.300 30 50 BEEA C=C(C)C(=O)O[C@@]12C[C@H]3C[C@H](C[C@@](O)(C3)C1)C2 1857777596 OOIBFPKQHULHSQ-WVKUQDAKSA-N 236.311 2.189 30 50 BEEA N#Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 2548252 AVSDRULQBQMLES-UHFFFAOYSA-N 216.118 2.485 30 50 BEEA CC(C)(C)OC(=O)N1CCC[C@@H](C#N)C1 2559492 UEFZTXGFHKPSFS-VIFPVBQESA-N 210.277 2.157 30 50 BEEA in-vitro Cc1cccc(/C(N)=N/OC(=O)c2ccco2)c1 3905222 QKEPUYQNERUQSB-UHFFFAOYSA-N 244.250 2.065 30 50 BEEA C=CCc1cccc(OC)c1OCCN(C)C 16247689 ZGGOUBOUQBBUAG-UHFFFAOYSA-N 235.327 2.364 30 50 BEEA N#Cc1cc(N2CCCc3ccccc32)ncn1 170626091 YRKLYVUFJNJGRK-UHFFFAOYSA-N 236.278 2.433 30 50 BEEA CC(C)(C)c1nc(C#N)c(NC2CC2)o1 1857799421 ATBZUNXRBWPONC-UHFFFAOYSA-N 205.261 2.418 30 50 BEEA CC1(C)C[C@@H]1C(=O)NCc1ccc(C#N)cc1 118986960 WSAVYNXOYJHZMS-GFCCVEGCSA-N 228.295 2.221 30 50 BEEA CC(C)(C)N(CCC#N)C(=O)CC1CC1 241587933 OYGIJAQKMMCDCZ-UHFFFAOYSA-N 208.305 2.327 30 50 BEEA N#Cc1cc(Br)ccc1[N+](=O)[O-] 1558567 LCNNOEPOXHHUQG-UHFFFAOYSA-N 227.017 2.229 30 50 BEEA in-vitro CCO/N=C1/CC(C)(C)Cc2[nH]nc(C)c21 16134144 UFNZFZWYLBUWMM-GDNBJRDFSA-N 221.304 2.431 30 50 BEEA C[C@](O)(C#CCN1CCCCC1)c1ccccc1 208741 WAJPECDPEBOUBJ-INIZCTEOSA-N 243.350 2.383 30 50 BEEA COC(=O)c1cc2oc(C)c(C)c2n1C[C@H]1CO1 2531949 KUDPRKCTWSDMPJ-VIFPVBQESA-N 249.266 2.037 30 50 BEEA O=c1[nH]c2ccccc2n1N=Cc1ccccc1 4529757 GFEMWBXPMNPFKD-UHFFFAOYSA-N 237.262 2.212 30 50 BEEA Cc1occc1Sc1nccnc1C#N 195556704 WVZODKRAWJAMKL-UHFFFAOYSA-N 217.253 2.401 30 50 BEEA C=CCOC[C@@H](O)CSCc1ccccc1 2494013 SEQYOEFVQANNSU-CYBMUJFWSA-N 238.352 2.483 30 50 BEEA CN1CCC/C1=C/C(=O)c1ccc([N+](=O)[O-])cc1 100371142 KCWXNRHHVYSFJG-XFXZXTDPSA-N 246.266 2.387 30 50 BEEA CN(C)/C=N/c1cc(Cl)ccc1C(=O)O 4050097 RUZFLYPLALWQFC-WUXMJOGZSA-N 226.663 2.260 30 50 BEEA COC[C@H](C)NCc1ccc(C#N)c(Cl)c1 381734820 OCWMIRHEJKDWJR-VIFPVBQESA-N 238.718 2.336 30 50 BEEA Clc1cccc(Cl)c1N=C1NCCN1 896484 GJSURZIOUXUGAL-UHFFFAOYSA-N 230.098 2.174 30 50 BEEA aggregator,biogenic,fda N#Cc1ccc(-n2ccnc2)cc1Cl 61851257 RXCPWFQEGHGXEB-UHFFFAOYSA-N 203.632 2.397 30 50 BEEA N#CC(=O)Nc1ccccc1C(F)(F)F 101018543 QSBVVEFMTOUWKZ-UHFFFAOYSA-N 214.146 2.167 30 50 BEEA CC(C)(C)OC(=O)N1CCC[C@@]2(CC1)CO2 117662751 FSFSGVISPUOWAO-GFCCVEGCSA-N 227.304 2.176 30 50 BEEA in-vitro CC1(C)CC(=O)c2cc(C#N)c(S)nc2C1 16605233 ZVBVJGPOTJDKCP-UHFFFAOYSA-N 232.308 2.397 30 50 BEEA N#Cc1n[nH]c2c(Br)cccc12 89196079 QQFNEIKLRWSDNY-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA in-vitro Cc1cc(Cl)cc(C(=O)N(CC#N)CC#N)c1 151300682 ZSVDIPLABXPJTE-UHFFFAOYSA-N 247.685 2.138 30 50 BEEA FC(F)(F)c1ccc(/C=N/n2cnnc2)cc1 28591 SNAYIHWIVZSHNU-FZSIALSZSA-N 240.188 2.179 30 50 BEEA C[C@H](CC#N)OC(=O)c1cccc([N+](=O)[O-])c1 2159896 MNJQYSGQUOONJM-MRVPVSSYSA-N 234.211 2.054 30 50 BEEA C=CCNC(=O)Nc1ccc(F)cc1F 6742284 JDXPLWOPYBGOBC-UHFFFAOYSA-N 212.199 2.272 30 50 BEEA CC1(C)C[C@@H](Nc2ccc(C#N)cn2)CCO1 160668974 ZJLIJSIQZVRORC-NSHDSACASA-N 231.299 2.323 30 50 BEEA C[Si](C)(C)C#Cc1nc(Cl)nc(Cl)n1 199630684 MFMUBMBOPYZCAT-UHFFFAOYSA-N 246.173 2.407 30 50 BEEA C=CCNCC[C@H]1CCC(=O)N1CCC(C)C 299780855 DOFQVGQESJDXCO-CYBMUJFWSA-N 238.375 2.189 30 50 BEEA N#Cc1ccc(OCCN2CCCCC2)cc1 4841126 IHUHHDZOKYZNOQ-UHFFFAOYSA-N 230.311 2.423 30 50 BEEA N#Cc1ccc(CC2CCNCC2)cc1 35571864 VSCRAHWABGGGID-UHFFFAOYSA-N 200.285 2.100 30 50 BEEA in-vitro OCC#Cc1cnccc1OCc1ccccc1 39961289 YFUDPXJYMLQHQO-UHFFFAOYSA-N 239.274 2.004 30 50 BEEA in-vitro N#Cc1ccc(NCC2(CO)CCC2)cc1 258667216 ODSSFOFLSRGDOF-UHFFFAOYSA-N 216.284 2.133 30 50 BEEA C=CCN(C[P@@](C)(=O)OC(C)C)C(C)=O 2904862 XMJFKEKZZOPQSU-HNNXBMFYSA-N 233.248 2.311 30 50 BEEA O=C1C(Br)=C(O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 252490677 KYXHEFKSXCGVOU-YTLHQDLWSA-N 241.084 2.172 30 50 BEEA CC1(C)OB(C[C@H]2CCOC2)OC1(C)C 206095574 BNYSUGPIVCHLSI-SECBINFHSA-N 212.098 2.115 30 50 BEEA N#CCCCN[C@H](CO)c1ccc(Cl)cc1 195557837 SWCFMKDBEQJEOQ-GFCCVEGCSA-N 238.718 2.267 30 50 BEEA CC(C)=NNc1nnc2c(n1)[nH]c1ccccc12 248214 JVZQOCMZZWPGQC-UHFFFAOYSA-N 240.270 2.314 30 50 BEEA O=CC(F)(F)C(F)(F)C(F)(F)C(F)F 2530886 BQFRALWVZATVGY-UHFFFAOYSA-N 230.054 2.356 30 50 BEEA in-vitro C=C/C(O)=N/[C@@H](C)CCc1cccn1C 328594529 RATCPANZRDFOCX-JTQLQIEISA-N 206.289 2.489 30 50 BEEA CN(C)C(=S)NN=C1CCCCCC1 670422483 FCJGSPZDGPXFPO-UHFFFAOYSA-N 213.350 2.133 30 50 BEEA N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1Cl 4948121 CADJTWAMRPGJBG-UHFFFAOYSA-N 249.617 2.063 30 50 BEEA N#CCOc1cccc(Br)c1 11834418 RLMRVKKDBUFIHN-UHFFFAOYSA-N 212.046 2.351 30 50 BEEA in-vitro N#Cc1ccc(/C=C2/SC(=S)NC2=O)cc1 6511939 KQZYUFUWQRAWLE-WEVVVXLNSA-N 246.316 2.047 30 50 BEEA Cc1nc(Cl)c(C#N)c(C)c1[N+](=O)[O-] 89330 JVWPZCCMTFKYHN-UHFFFAOYSA-N 211.608 2.132 30 50 BEEA in-vitro N#Cc1n[nH]c2cc(Br)ccc12 14984924 BNMHCHQOAQMIBU-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA in-vitro N#CC1(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CCC1 225226392 NKRCATRAWWEFQB-SDDRHHMPSA-N 232.327 2.375 30 50 BEEA N#Cc1cc(F)ccc1Br 403508 MDHNVHCZDCSTMS-UHFFFAOYSA-N 200.010 2.460 30 50 BEEA in-vitro C#CCOc1ccc2ccccc2c1CO 2838681 WDMHCYCEHFKFGP-UHFFFAOYSA-N 212.248 2.344 30 50 BEEA CCc1c(C)n([C@H](CC)/C(C)=N/O)c(C)[n+]1[O-] 5470397 QJASJSIEQCIAMI-KAQJVSAMSA-N 239.319 2.102 30 50 BEEA COCC1(B2OC(C)(C)C(C)(C)O2)CC1 238327596 VXFLZKFLUABUNT-UHFFFAOYSA-N 212.098 2.259 30 50 BEEA N#CC1(c2cccc([N+](=O)[O-])c2F)CC1 261494268 TVTLEVYFCYYMJF-UHFFFAOYSA-N 206.176 2.289 30 50 BEEA CC(=O)OC(C)(C)[C@@H]1CC=C(C)C(=O)C1 4481767 FTCAQUBXEGKQTD-SNVBAGLBSA-N 210.273 2.254 30 50 BEEA endogenous,in-man O=[N+]([O-])c1cc(/C=N/O)ccc1N1CCCC1 13144303 MNAFCQXXESLFJC-XYOKQWHBSA-N 235.243 2.003 30 50 BEEA CN(C)[C@H](C#N)c1cn(C)c2ccccc12 19805134 AQRYQWZEJPEJQS-CYBMUJFWSA-N 213.284 2.305 30 50 BEEA C[C@@H]1CCCC[C@@H]1Nc1nccc(C#N)n1 231896045 GHAUMRQROIMNFE-KOLCDFICSA-N 216.288 2.339 30 50 BEEA ON=C1[C@H]2CC[C@H]1[C@@H](N1CCCCC1)CC2 252429265 DNJLSRXQFNVVOH-SRVKXCTJSA-N 222.332 2.491 30 50 BEEA Cc1cc(N[C@H]2C[C@H]3OCC[C@@H]23)nc(C)c1C#N 1565516727 OCOMBBIXQKZLTN-WCFLWFBJSA-N 243.310 2.159 30 50 BEEA C=C(C)CNC(=O)N[C@H]1CC[C@H](SC)C1 156860861 UIDARUVXVUJGAI-UWVGGRQHSA-N 228.361 2.146 30 50 BEEA C#C[C@H](C)N(C)C(=O)NCCCCCC 225682220 DKTLLFZUYPVKLS-NSHDSACASA-N 210.321 2.230 30 50 BEEA Cc1ccc(-c2ccc(=O)n(CCC#N)n2)cc1 2529415 HZDAUXJLIGRKAP-UHFFFAOYSA-N 239.278 2.132 30 50 BEEA O=C1Nc2c(ccc(Cl)c2Cl)/C1=N\O 13829418 CVOUSAVHMDXCKG-UHFFFAOYSA-N 231.038 2.124 30 50 BEEA in-vitro Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1C#N 169981204 NGBAWIFIBXOMMB-UHFFFAOYSA-N 243.115 2.166 30 50 BEEA C#CCN(C)Cc1coc(-c2cccs2)n1 192222193 SAUNPIVFHQHDKR-UHFFFAOYSA-N 232.308 2.468 30 50 BEEA FC(F)(F)Oc1ccccc1OC[C@@H]1CO1 218735898 DOYOTRQTEKTRNX-ZETCQYMHSA-N 234.173 2.363 30 50 BEEA C#CCC[C@@H](O)CNCc1c(C)cccc1C 717960297 ZVXQCSJPZVEOFA-CQSZACIVSA-N 231.339 2.167 30 50 BEEA CN1CC(C)(C)CN/C1=N/Cc1ccccc1 1775997391 DDWZGMICLOLCQW-UHFFFAOYSA-N 231.343 2.104 30 50 BEEA CC(=O)OC1(C#CCl)CCCCC1 1481003 AGZLBKGYKSSZEZ-UHFFFAOYSA-N 200.665 2.452 30 50 BEEA OCC#Cc1ncc(C(F)(F)F)cc1Cl 6925603 RRZNCZWASLQMPN-UHFFFAOYSA-N 235.592 2.098 30 50 BEEA CO/N=C\CC(=O)Nc1ccc(Cl)cc1 12950172 UNZJNKOIMNWJIU-GHXNOFRVSA-N 226.663 2.301 30 50 BEEA C=CCNCC#CCOc1c(C)cccc1C 16623772 RLFLQXXDEZTRFJ-UHFFFAOYSA-N 229.323 2.461 30 50 BEEA CC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C 169743329 FATPQDPUKVVCLT-UHFFFAOYSA-N 243.115 2.467 30 50 BEEA in-vitro COC1(C(F)(F)F)CCC(C=O)CC1 220130873 BESVCNUQDFRMBH-UHFFFAOYSA-N 210.195 2.323 30 50 BEEA C=CCn1c(-c2ccoc2)n[nH]c1=S 2491693 NKMXKBSTGQAZOH-UHFFFAOYSA-N 207.258 2.387 30 50 BEEA CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2C=O 217101914 AYPWHPMMQKXDAE-SNVBAGLBSA-N 239.315 2.223 30 50 BEEA COC(=O)c1cc(C#N)c(SC)s1 12359196 MJOQLNYXSSXZDJ-UHFFFAOYSA-N 213.283 2.128 30 50 BEEA Cc1ccc([C@@H]2CC(=O)C=C(N)C2)cc1 22126765 TYJQGTQEKBBGJN-NSHDSACASA-N 201.269 2.284 30 50 BEEA CC1(C)OB(c2ccc(Cl)cn2)OC1(C)C 169748080 RWOCXFPQPISTSD-UHFFFAOYSA-N 239.511 2.034 30 50 BEEA in-vitro C[C@@H]1CC(=O)C=C(NNc2ccccc2)C1 5211711 GEVSPVACZBEYCI-JTQLQIEISA-N 216.284 2.486 30 50 BEEA COc1cccc(C/N=C(/S)NC2CC2)c1 13519284 KAIGBJZKAFDMBX-UHFFFAOYSA-N 236.340 2.233 30 50 BEEA C=CCOc1nccc([N+](=O)[O-])c1Cl 261493629 GENRXPJOKLUVNK-UHFFFAOYSA-N 214.608 2.208 30 50 BEEA C#C[C@]1(C)CCN(C(=O)OC(C)(C)C)C1 606301695 XABXFOQDOYKTHU-GFCCVEGCSA-N 209.289 2.267 30 50 BEEA N#C[C@@]1(F)CCN(Cc2n[nH]c3ccccc23)C1 615651532 TVDYBPUHZOFLSV-ZDUSSCGKSA-N 244.273 2.000 30 50 BEEA Cc1c(OC[C@H]2CO2)ccc2ncccc12 1857780115 JYNIDFWSLLKTAX-SNVBAGLBSA-N 215.252 2.321 30 50 BEEA Cc1ccc(O[C@H](C)C(=O)/C=C/N(C)C)cc1 1401828 JPRORLRLNDTXLH-BZYZDCJZSA-N 233.311 2.407 30 50 BEEA OCC/N=C/c1cc(Cl)cc(Cl)c1O 4377276 OLDVOTBHVUKWIT-LFYBBSHMSA-N 234.082 2.110 30 50 BEEA COC(=O)c1ccc(C#N)c(C(F)(F)F)c1 146041944 JUWUUEYPNQOKCX-UHFFFAOYSA-N 229.157 2.364 30 50 BEEA CC1(C)OB(C[C@@H]2CCOC2)OC1(C)C 206095554 BNYSUGPIVCHLSI-VIFPVBQESA-N 212.098 2.115 30 50 BEEA COc1cccc2nc(N)c(C#N)c(C)c12 952876324 MMSICTMFEJGSHW-UHFFFAOYSA-N 213.240 2.006 30 50 BEEA C=CC(=O)N1CCCc2c(C#N)cccc21 1776007370 ZUXGIZGDJICDHF-UHFFFAOYSA-N 212.252 2.023 30 50 BEEA C=CCn1c([C@@H](C)NC=O)nc2ccccc21 4810235 NMBWMFZKPXGLLA-SNVBAGLBSA-N 229.283 2.029 30 50 BEEA C[C@H]1[C@H](C)CN1Cc1cccc(C#N)c1 292940290 HSBIDQSXWNRDAQ-MNOVXSKESA-N 200.285 2.398 30 50 BEEA CC[C@H](O)C#C[C@]1(C)CCCC(C)(C)O1 3881853 UFKBZKNMUMXNIU-AAEUAGOBSA-N 210.317 2.499 30 50 BEEA biogenic N#CCn1c(C(F)F)nc2ccccc21 4343085 ZWTHCGLVRYBCFQ-UHFFFAOYSA-N 207.183 2.497 30 50 BEEA O/N=C/c1cccc(Br)c1 5018535 DBGBMIPNNIZQNN-WEVVVXLNSA-N 200.035 2.257 30 50 BEEA in-vitro C=CC[C@@]1(O)C(=O)[C@@]2(C)CC[C@H]1C2(C)C 101093274 RTVJNXJWIIUWJN-BIMULSAOSA-N 208.301 2.319 30 50 BEEA C=CC[C@H](CC)NC(=O)N[C@H](C)CSC 253427225 NEWUGBPKFSHGEK-ZJUUUORDSA-N 230.377 2.392 30 50 BEEA CC(C)(CNc1cc(C#N)ccn1)N1CCCC1 670458305 PERBIDQZKQIXGX-UHFFFAOYSA-N 244.342 2.240 30 50 BEEA N#CCc1cccc(S(=O)(=O)C(F)(F)F)c1 689662518 KVXGLHGFFPDFCE-UHFFFAOYSA-N 249.213 2.046 30 50 BEEA COc1ccc(C#N)c(Br)c1 34408943 IZFNZTNQBIHNCD-UHFFFAOYSA-N 212.046 2.329 30 50 BEEA in-vitro C[C@@H]1CCC[C@@H](OCC(=O)N[C@H](C)CC#N)C1 222062295 ANSMUZHJRHEFDS-IJLUTSLNSA-N 238.331 2.000 30 50 BEEA CO/N=C/C(=O)N1CCC[C@H](C(C)(C)C)CC1 225804134 GSNUTXJUAXFBKX-IWQAVIMZSA-N 240.347 2.293 30 50 BEEA CCN(CC)C(=O)[C@@H]1C(=O)C=C(C)CC1(C)C 2160142 NFAHDHNTWDSMQO-LBPRGKRZSA-N 237.343 2.416 30 50 BEEA CCOC(=O)O/N=C/c1ccc(OC)cc1 2519758 XHYDEVMHURPAOE-XYOKQWHBSA-N 223.228 2.202 30 50 BEEA CC(=O)c1ccc[n+](CC(=O)c2cccs2)c1 5613577 JWLAONPSQPSZRN-UHFFFAOYSA-N 246.311 2.121 30 50 BEEA N#Cc1ccc2[nH]cc(C3=CCNCC3)c2c1 28763980 VADZOZAUGGYKFE-UHFFFAOYSA-N 223.279 2.416 30 50 BEEA CCOC(=O)[C@@H](C#N)[C@@H]1C[C@H]2CC[C@H]1C2 100940957 XQMXGJZFEYPEDM-MMWGEVLESA-N 207.273 2.125 30 50 BEEA Cc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1 206246418 RSTYAXSJWWFJLG-UHFFFAOYSA-N 236.095 2.433 30 50 BEEA CC1=C[C@@H]2C=C[C@@H]3[C@@H]2[C@H]1C(C#N)(C#N)C3(C#N)C#N 253590288 UQDCLDXBLHRLJM-LOWDOPEQSA-N 246.273 2.062 30 50 BEEA CCOC(=O)C(Cl)=NNc1ccccc1 254488776 LZCJYKSOIZQABU-UHFFFAOYSA-N 226.663 2.214 30 50 BEEA CC(C)(C#N)C(=O)Nc1ccc(O)cc1F 336317464 WUATWUWDCFLOQE-UHFFFAOYSA-N 222.219 2.020 30 50 BEEA CCn1cc(-c2ccc(OC)nc2)cc1C#N 426546260 VHJKVONQODTKCB-UHFFFAOYSA-N 227.267 2.450 30 50 BEEA CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1F 275856 SJMAGSYECUNCCG-GFCCVEGCSA-N 248.257 2.043 30 50 BEEA C=CCNc1nc(NC)nc(Cl)c1SC 4013211 DUCDEGHOPRUXLL-UHFFFAOYSA-N 244.751 2.492 30 50 BEEA C=CCOc1ccc(C(=O)NCCC)cc1 4842442 QKNOZTPTEWPEMO-UHFFFAOYSA-N 219.284 2.391 30 50 BEEA CC1(C)CC(=O)C=C(NCc2cccnc2)C1 4946903 YBOJFGVTLDFSGF-UHFFFAOYSA-N 230.311 2.444 30 50 BEEA C=CCNC(=O)[C@H](C)Oc1ccc(C)cc1C 8040838 DPJWMDZJMWXBIH-LBPRGKRZSA-N 233.311 2.373 30 50 BEEA CC1(C)OB(c2ccnc(Cl)c2)OC1(C)C 169743661 UUEQDBHKMOFLDP-UHFFFAOYSA-N 239.511 2.034 30 50 BEEA in-vitro O=C(C=NO)Nc1cccc(C(F)(F)F)c1 254295714 DDWUNUPFUUJKEA-UHFFFAOYSA-N 232.161 2.104 30 50 BEEA CC1(C)CCCN(C(=O)c2ccncc2)[C@H]1C#N 278048883 VOFCZZTZYIDQSX-LBPRGKRZSA-N 243.310 2.236 30 50 BEEA C=C1CCN(c2ncc(C#N)cc2F)CC1 334580857 BZWDMHDTYFSTAC-UHFFFAOYSA-N 217.247 2.249 30 50 BEEA COC(=O)[C@H](C)[C@@H](c1ccccc1)C(C#N)C#N 2025496 NMBCLOZIJOOOOB-MFKMUULPSA-N 242.278 2.243 30 50 BEEA N#Cc1ccc(NC2CC2)c([N+](=O)[O-])c1 16384377 FSRZVSJCPWOIRG-UHFFFAOYSA-N 203.201 2.041 30 50 BEEA in-vitro C[C@H]1C[C@@]1(C#N)C(=O)Nc1ccc(F)cc1 336233395 FQFFPNLYCURYJF-UFBFGSQYSA-N 218.231 2.314 30 50 BEEA N#CCN1CCc2cc(-c3ncccn3)ccc21 685944830 BGCBRPYAXNKXGD-UHFFFAOYSA-N 236.278 2.030 30 50 BEEA N#Cc1cc(N)c(Nc2ccccc2N)cc1C#N 579126 VLAOXHMWDBMIFL-UHFFFAOYSA-N 249.277 2.338 30 50 BEEA N#Cc1cccc(I)c1F 95080195 AFNXALOPDDVLMA-UHFFFAOYSA-N 247.010 2.302 30 50 BEEA CCO/C=C/C(O)=N/[C@@H]1CCOC(C)(C)C1 328592843 JFLCNIOTUBYIKO-VQCYPWCPSA-N 227.304 2.451 30 50 BEEA C=CCSc1ccccc1N1CCNCC1 44124511 JSQJCMMGDKWLNW-UHFFFAOYSA-N 234.368 2.374 30 50 BEEA Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1N 169746199 SBYDVNRAKVMVMG-UHFFFAOYSA-N 247.147 2.185 30 50 BEEA in-vitro CC[C@@H](CC#N)OC(=O)c1cnn2c1CCCC2 195577099 IXAWTTHYGIFVRI-JTQLQIEISA-N 247.298 2.068 30 50 BEEA C#C[C@](C)(CC)NC(=O)Nc1ccc(F)cn1 585119608 NAUHTYSEKHTGJA-GFCCVEGCSA-N 235.262 2.144 30 50 BEEA C#CCSc1nc(C)c(C(C)=O)cc1C#N 3104315 BDQLINGXAIBTDB-UHFFFAOYSA-N 230.292 2.190 30 50 BEEA CC1(C)Cc2[nH]c(=O)c(C#N)cc2C(C)(C)C1 125023076 ZEVJQNGFRNSTPS-UHFFFAOYSA-N 230.311 2.497 30 50 BEEA CCOC(=O)C/N=C(\OCC)c1ccccc1 44125280 KVHXAPWGWIMEOF-YPKPFQOOSA-N 235.283 2.033 30 50 BEEA N#Cc1ccc(CN2CCC(CF)CC2)o1 294916782 AOTIVQKWNLXEJF-UHFFFAOYSA-N 222.263 2.333 30 50 BEEA Cc1cccc(B2O[C@@H](C)CC(C)(C)O2)c1 169807753 PYYVQRSUPLUHSL-NSHDSACASA-N 218.105 2.294 30 50 BEEA in-vitro C=C[C@@H](C)NC(=O)N1CCSCC[C@@H]1C 170611380 FWOFKCQUOFEAEU-ZJUUUORDSA-N 228.361 2.098 30 50 BEEA CC#CC(=O)N[C@@H](c1ncc(C(C)C)[nH]1)C1CC1 1875379715 VFSWXCWAWFPNAF-CYBMUJFWSA-N 245.326 2.124 30 50 BEEA C/C=C/C(=O)c1c(OC)cc(O)c(CC)c1O 2332925086 BRDWSHDBOUZLKP-GQCTYLIASA-N 236.267 2.428 30 50 BEEA O=C1C=C(N2CCCC2)C(=O)c2ccccc21 27857866 LGLAFLFRMBHOKX-UHFFFAOYSA-N 227.263 2.045 30 50 BEEA C=CCNC(=O)c1ccccc1NC(=O)C(C)C 26437376 AEYMYPGAMYODNG-UHFFFAOYSA-N 246.310 2.197 30 50 BEEA N#CCc1cc(C(F)(F)F)cnc1F 238594925 XSXZWVMTJDJQSK-UHFFFAOYSA-N 204.126 2.306 30 50 BEEA Cc1c(Br)c(C#N)c(C)n1C 76819561 ZGTFAXKHYWAEED-UHFFFAOYSA-N 213.078 2.276 30 50 BEEA in-vitro CCC[C@H](C#CCN1CCCCC1)OC(C)=O 51743 NUFWBIMQOSXYKM-CQSZACIVSA-N 237.343 2.208 30 50 BEEA CC(C)(C)OC(=O)N1CCC(CC=O)CC1 2576135 PSRHRFNKESVOEL-UHFFFAOYSA-N 227.304 2.223 30 50 BEEA in-vitro CC(C)(C)/N=C(\S)NCc1ccncc1 13545437 BKTLPDABOIZVJT-UHFFFAOYSA-N 223.345 2.256 30 50 BEEA C#CC[C@](C)(OC(N)=O)C(Cl)(Cl)Cl 71773087 ASVJAAMGFOVXJV-LURJTMIESA-N 244.505 2.234 30 50 BEEA C[C@]1(C#N)CCCN(C(=O)CCC(F)(F)F)C1 612235722 GUGQUMJUTMYAAH-SNVBAGLBSA-N 248.248 2.481 30 50 BEEA C=CC(=O)N(CC#N)c1ccc(Cl)cc1 1776003494 UABJCYDVNXRURV-UHFFFAOYSA-N 220.659 2.383 30 50 BEEA N#Cc1cc(Br)cnc1Cl 15021334 MQOHJAYYYVQBSH-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA in-vitro N/C(=N\O)c1ccccc1OCc1ccccc1 16696941 INLHIGZJNLMVDD-UHFFFAOYSA-N 242.278 2.360 30 50 BEEA CC1=NOC(=O)/C1=N\Nc1ccccc1Cl 100650632 OOTHTARUZHONSW-LCYFTJDESA-N 237.646 2.041 30 50 BEEA in-vitro CC[C@]1(c2ccc(OC)cc2)O[C@H]1C#N 306354216 QEEMBHWKEYOKJK-NWDGAFQWSA-N 203.241 2.223 30 50 BEEA C[C@H]1CC(=O)C=C(c2ccncc2[N+](=O)[O-])C1 116908438 RHNNTVMBECGTHN-MRVPVSSYSA-N 232.239 2.372 30 50 BEEA in-vitro CCOC(=O)C#Cc1ccc(Cl)cc1 32302006 PSAMQLWFJMRMOG-UHFFFAOYSA-N 208.644 2.255 30 50 BEEA in-vitro CC1(C)OB(CC[C@@H]2COC(=O)O2)OC1(C)C 197009522 KPNGGVXATZKWPV-MRVPVSSYSA-N 242.080 2.004 30 50 BEEA C[C@H]1CCC[C@@H](C)[C@@H]1NC(=O)c1ccc(C#N)[nH]1 269916091 XDFRGBKVSXUNKT-IWIIMEHWSA-N 245.326 2.441 30 50 BEEA CC[C@@]1(c2ccc(OC)cc2)O[C@@H]1C#N 306354214 QEEMBHWKEYOKJK-NEPJUHHUSA-N 203.241 2.223 30 50 BEEA N#Cc1ncn(C[C@H]2CCc3ccccc32)c1C#N 328594031 JSWSQIHORRQLDB-GFCCVEGCSA-N 248.289 2.356 30 50 BEEA CC(C)(C)OC(=O)N1C[C@@H](C=O)C2(CCC2)C1 685945594 CKAGOARDBBIMIJ-JTQLQIEISA-N 239.315 2.223 30 50 BEEA C=CC(=O)N(C)[C@@H](C)c1cccc(C#N)c1 1346098947 FSLLXDFLRVAWKZ-JTQLQIEISA-N 214.268 2.264 30 50 BEEA c1ccc(CN=C2N[C@H]3CCCCC[C@H]3N2)cc1 1775998277 UWHLITVCFYYIPC-OKILXGFUSA-N 243.354 2.437 30 50 BEEA CCOC(=O)[C@@H]1CCC(=O)C(CC)=C1C 3860999 IEYKXGXKWXIBIG-SNVBAGLBSA-N 210.273 2.255 30 50 BEEA in-vitro C=CCN1C(=O)C(C)(C)Nc2ccccc21 4093351 LDJIANHTUWGAIN-UHFFFAOYSA-N 216.284 2.410 30 50 BEEA CN1CCC(CCCOCCC#N)CC1 15442155 JRDSCDALWRCPPA-UHFFFAOYSA-N 210.321 2.039 30 50 BEEA Cc1ccc(/C=C/C(=O)c2cc[n+]([O-])cc2)o1 25664397 UNYWOYGQQCGEHP-SNAWJCMRSA-N 229.235 2.118 30 50 BEEA CC(C)(C)OC(=O)N1CCC(F)(C#N)CC1 90562381 AWCPTQNVIPVQQQ-UHFFFAOYSA-N 228.267 2.249 30 50 BEEA in-vitro C[C@@]12CCN(C(=O)OCc3ccccc3)C[C@H]1O2 242543472 KAZPRJMVWGWTGZ-TZMCWYRMSA-N 247.294 2.186 30 50 BEEA C=CCc1cccc(C)c1OCCNC 2844462 PTBDCUVEPHTEPA-UHFFFAOYSA-N 205.301 2.322 30 50 BEEA CC[C@H](CC#N)NC(=O)c1ccoc1Cl 192392068 YBLDOJJGCGVGDO-SSDOTTSWSA-N 226.663 2.355 30 50 BEEA Cc1cc(=O)oc2cc(OCCC#N)ccc12 2057089 AANHYIRRIYCZQK-UHFFFAOYSA-N 229.235 2.394 30 50 BEEA C=CCNC(=O)Nc1cc(OC)ccc1OC 2172075 APOWEVDPWFFELD-UHFFFAOYSA-N 236.271 2.011 30 50 BEEA C=CCOc1ccc(C(=O)NC2CC2)cc1 8495346 HKBRAOBJHMMXSH-UHFFFAOYSA-N 217.268 2.144 30 50 BEEA N#Cc1ccc2c(C3=CCNCC3)c[nH]c2c1 169677491 MFPFBDQUJAEQPV-UHFFFAOYSA-N 223.279 2.416 30 50 BEEA in-vitro Cc1csc[n+]1CC(=O)c1ccc(C#N)cc1 253470596 MMKQIVVCSYNSQR-UHFFFAOYSA-N 243.311 2.099 30 50 BEEA CN1CCO/C1=C/C=Nc1ccccc1 381596075 JYEMCYGNCBHJJL-QLQROWNFSA-N 202.257 2.192 30 50 BEEA Fc1cccc2cc(OC[C@H]3CO3)cnc12 1875379747 WDAQPVHPYDHHEI-JTQLQIEISA-N 219.215 2.152 30 50 BEEA C=C1N2CCC(CC2)[C@@]1(O)c1ccccc1 260938 ZZNFAHFZYUQEAO-AWEZNQCLSA-N 215.296 2.114 30 50 BEEA N#Cc1cccc(I)c1 403478 BGARPMGQRREXLN-UHFFFAOYSA-N 229.020 2.163 30 50 BEEA in-vitro C=CCOc1ccc(C(=O)NC(C)C)cc1 4841775 PRRONPCKKLTVCY-UHFFFAOYSA-N 219.284 2.390 30 50 BEEA C#CCN1CCC[C@@H]1c1csc(C)n1 189783598 XKKLQBDLSNIENK-LLVKDONJSA-N 206.314 2.222 30 50 BEEA CC(C)=C(F)/C(O)=N/CCOC(=O)C1CC1 328591525 UWOMJTOLJIBTEU-UHFFFAOYSA-N 229.251 2.160 30 50 BEEA N#Cc1ccc(N[C@@H]2C[C@H]3CCC[C@H]32)nc1N 897177827 VTIVRMLTUGYOFA-FBIMIBRVSA-N 228.299 2.136 30 50 BEEA N#Cc1cc2nnn(-c3ccccc3)c2cc1C#N 450403 CWPIZVAGFPVMFA-UHFFFAOYSA-N 245.245 2.164 30 50 BEEA C=CCOc1ccc(C(=O)N[C@@H](C)COC)cc1 8496296 IFDRNTCIEROKMK-NSHDSACASA-N 249.310 2.016 30 50 BEEA Cc1cc(C)c(C#N)c(N[C@H]2C[C@H]3CC[C@H]2O3)n1 110680686 NSNQFHMZSVOKHV-KGYLQXTDSA-N 243.310 2.302 30 50 BEEA Cc1cc(Cl)ccc1-n1ncc(C#N)c1N 32106100 XGCXZVXXHSYIPG-UHFFFAOYSA-N 232.674 2.288 30 50 BEEA CCC#CCN(C)CCCc1c(C)n[nH]c1C 670462982 FHSCEYWPVOBPCZ-UHFFFAOYSA-N 233.359 2.304 30 50 BEEA C=CCC(CC)(C(=O)OCC)C(=O)OCC 1669212 PBRQGKCIULJERJ-UHFFFAOYSA-N 228.288 2.085 30 50 BEEA N#Cc1ccc(OC2CCNCC2)cc1Cl 12359705 AZTMLAAAPWXHMV-UHFFFAOYSA-N 236.702 2.342 30 50 BEEA CC1(C)CC(NC2=CC(=O)CC2)CC(C)(C)N1 18244311 GBYAFEUCNRQGFG-UHFFFAOYSA-N 236.359 2.132 30 50 BEEA CC(C)(C)OC(=O)N1CC[C@@H](C=O)C1(C)C 1857781666 SASFHLUUJPVBDS-VIFPVBQESA-N 227.304 2.221 30 50 BEEA C=C(C)CCC(=O)N[C@H]1CCOCC12CCC2 2325768142 RKIJHUXNHCJIGV-LBPRGKRZSA-N 237.343 2.418 30 50 BEEA CC(=O)/C=C1\Nc2ccccc2N\C1=C/C(C)=O 5830781 IZXFTLFWFSHFNS-PVRNWPCDSA-N 242.278 2.470 30 50 BEEA Cc1[nH]c(=O)c(C#N)cc1-c1ccccc1 8670296 OEKMRMSCUYJJHJ-UHFFFAOYSA-N 210.236 2.222 30 50 BEEA CCN(CC)CCOc1ccccc1/C=N/O 11799554 AUHQVCIVWACEMS-SDNWHVSQSA-N 236.315 2.215 30 50 BEEA C=CCc1cncc(B2OC(C)(C)C(C)(C)O2)c1 196261618 ZHVUFETWFCHHNC-UHFFFAOYSA-N 245.131 2.109 30 50 BEEA C#CCN1CCC[C@@H]1COC(=O)[C@H]1CC[C@@H](C)C1 776518302 UDGJFRHBXBGELK-HZSPNIEDSA-N 249.354 2.063 30 50 BEEA COc1cc(CC#N)c(Cl)c(OC)c1 1017925 WRRZHKKTEADEAO-UHFFFAOYSA-N 211.648 2.423 30 50 BEEA [O-][N+]1=C2CCC/C(=N\O)C2=NC12CCCCC2 100670950 ODLVALUJKNVRRX-NTEUORMPSA-N 235.287 2.067 30 50 BEEA N#Cc1cc(Br)ccc1F 155138 GYCNHFWRPJXTSB-UHFFFAOYSA-N 200.010 2.460 30 50 BEEA biogenic,in-vitro C=CCNC(=O)[C@@H](C)Oc1ccccc1CC 44902741 BEDRJGONLFQVEO-LLVKDONJSA-N 233.311 2.319 30 50 BEEA Cc1sc2nc(CS)[nH]c(=O)c2c1C 12410075 ZMMAWPLHYLKABI-UHFFFAOYSA-N 226.326 2.031 30 50 BEEA O/C(=N\c1nnn[nH]1)C12CC3CC(CC(C3)C1)C2 13113569 SGXOFYLFMOLTMA-UHFFFAOYSA-N 247.302 2.004 30 50 BEEA COc1cc(C#N)cc(Br)c1O 2573235 FHXLXRNDUJYBEQ-UHFFFAOYSA-N 228.045 2.035 30 50 BEEA in-vitro C[C@]1(C(=O)Nc2cccc(C(F)(F)F)c2)CO1 3913037 KBAIZDIRTZZBAQ-SNVBAGLBSA-N 245.200 2.433 30 50 BEEA C1=CC[C@]23C[C@]45CC=CC[C@]4(C[C@]2(C1)O3)O5 101082831 AEKSTLCIOZJRSY-KJGYPYNMSA-N 216.280 2.496 30 50 BEEA C#CCN(C)C(=O)c1cc2ccc(C)cc2[nH]1 191114061 RZTMRDCCJPXIKV-UHFFFAOYSA-N 226.279 2.182 30 50 BEEA COc1nccc(CC#N)c1C(F)(F)F 238424744 YEJCBSFHCGQVED-UHFFFAOYSA-N 216.162 2.175 30 50 BEEA Cc1cnc2cccc(OC[C@H]3CO3)c2c1 1857780137 NKDHHUZWRQAFSM-SNVBAGLBSA-N 215.252 2.321 30 50 BEEA c1ccc(CN=C2NC[C@H]3CCCCN23)cc1 1875278814 IWWGNJBTKYQKMJ-CYBMUJFWSA-N 229.327 2.000 30 50 BEEA CC#CC(=O)N[C@H]1c2cc(F)ccc2C[C@@H]1C 1875363270 RCOAVSKJIFYBRN-LKFCYVNXSA-N 231.270 2.199 30 50 BEEA CC(C)Oc1cc(F)ccc1OC[C@H]1CO1 1875390045 NTUVSZVIAVHOPR-SNVBAGLBSA-N 226.247 2.391 30 50 BEEA N#Cc1cccc(C#N)c1N1CCC(C#N)CC1 1392503 NSIHWKUGAXQIKQ-UHFFFAOYSA-N 236.278 2.170 30 50 BEEA N/C(Cc1ccc(Cl)cc1Cl)=N\O 6862894 HKGYYUJZSPAEDP-UHFFFAOYSA-N 219.071 2.282 30 50 BEEA in-vitro C=CCN(CCC)C(=O)c1c(O)cccc1O 67803439 VCVDGHRUDSVHKF-UHFFFAOYSA-N 235.283 2.136 30 50 BEEA C[C@]1(C(=O)Nc2ccccc2)C[C@H]2C[C@H]1[C@@H]1O[C@@H]12 254430431 UWUWKISUKZUDCC-HJPYRHJCSA-N 243.306 2.439 30 50 BEEA C=CCn1c(S)nnc1Cc1ccccc1 507151 IFFJEOWRCIYOCQ-UHFFFAOYSA-N 231.324 2.344 30 50 BEEA in-vitro CCOC(=O)[C@@]1(C)O[C@H]1c1ccc(C)cc1 1677805 MHZDYSAIPCCUNT-AAEUAGOBSA-N 220.268 2.388 30 50 BEEA CCOC(=O)[C@@H]1C(C)=CC(=O)C[C@H]1C(C)C 3881446 QBMOPULUXAKJTR-NWDGAFQWSA-N 224.300 2.357 30 50 BEEA biogenic CC1(C)[C@@H]2C[C@@H]1CC=C2COC[C@H]1CO1 238855261 RBGNHUKDHOJNTP-SDDRHHMPSA-N 208.301 2.394 30 50 BEEA in-vitro CC1(C)OB(C2=C[C@H]3CC[C@@H](C2)O3)OC1(C)C 261361465 CDAJPKAZLOWHRH-MNOVXSKESA-N 236.120 2.496 30 50 BEEA CN(C)C=NC(=O)c1ccc(F)cc1Cl 1775955940 ZBBNJWVSDQBFFK-UHFFFAOYSA-N 228.654 2.209 30 50 BEEA N#C[C@@H](C(=O)NCc1ccco1)c1ccccc1 555264 RCSSKDTZNFQGSZ-CYBMUJFWSA-N 240.262 2.203 30 50 BEEA CCN(CC)CC(=O)[C@@H](C#N)c1ccccc1 4839887 QNSCDWUUKIFBQH-ZDUSSCGKSA-N 230.311 2.205 30 50 BEEA C=CCOc1ccc(C(=O)N[C@H](C)COC)cc1 8496300 IFDRNTCIEROKMK-LLVKDONJSA-N 249.310 2.016 30 50 BEEA C=CCSc1nc(N)c(C#N)c(CC)c1C#N 19534940 FGLNTMLDQFSUHH-UHFFFAOYSA-N 244.323 2.248 30 50 BEEA N#C[C@H](c1ccccc1)N1CCSCC1 20458221 YEHZYAZJYOUSOL-GFCCVEGCSA-N 218.325 2.300 30 50 BEEA Cc1c(N)ccc(B2OC(C)(C)C(C)(C)O2)c1C 170006245 FOOKDBQAYYQGQI-UHFFFAOYSA-N 247.147 2.185 30 50 BEEA CC1(CNc2cc[nH]c(=N)c2C#N)C[C@@H]2C[C@H]2C1 2325775448 LZYJNTSNUOPLCP-UWVGGRQHSA-N 242.326 2.214 30 50 BEEA CCc1nc(SCC(=O)O)c(C#N)cc1C 335588 JPXIHAVHNVDMHX-UHFFFAOYSA-N 236.296 2.001 30 50 BEEA CC1=NN([C@@H](C#N)c2cn(C)nc2C)C(C)(C)C1 4751499 NRQCERCKZPATAV-LBPRGKRZSA-N 245.330 2.153 30 50 BEEA C=CCc1cccc2cc(C(=O)O)c(=O)oc12 295824 INVQLJVWNLVXMU-UHFFFAOYSA-N 230.219 2.220 30 50 BEEA biogenic Cc1ccc([C@H](C)NC(=O)CC#N)cc1C 355394 LXNVONRWILNRJK-NSHDSACASA-N 216.284 2.394 30 50 BEEA C=C[C@@H]1CCCCN1C(=O)[C@H]1CC1(F)F 336258708 QERAOWDSTVCIRE-RKDXNWHRSA-N 215.243 2.209 30 50 BEEA N#Cc1ccc(/C=N/c2cccc(C(N)=O)c2)cc1 125176 ILASUGLXGCCSIG-VCHYOVAHSA-N 249.273 2.408 30 50 BEEA CC(C)(/C(=N/O)c1ccccc1)N(O)N=O 100448832 MGKJHNHKOPLZPB-PKNBQFBNSA-N 223.232 2.016 30 50 BEEA C=CCN(CC=C)C(=O)Cc1cccs1 30542 BPLHMENMDWRDAL-UHFFFAOYSA-N 221.325 2.491 30 50 BEEA C=CCNC(=O)c1ccc(Br)s1 6185909 LNPQPCIRGKJLNG-UHFFFAOYSA-N 246.129 2.426 30 50 BEEA CC1(C)[C@H](O)C[C@H]1Nc1ccc(F)cc1C#N 129378765 NASVWUUARZVBRW-VXGBXAGGSA-N 234.274 2.269 30 50 BEEA CO[C@@H](CNc1cc(C#N)ccn1)C(C)(C)C 288471288 QKMKYZCFHSTWOH-NSHDSACASA-N 233.315 2.426 30 50 BEEA C#CCC[C@H](O)CNCc1c(C)cccc1C 717960294 ZVXQCSJPZVEOFA-AWEZNQCLSA-N 231.339 2.167 30 50 BEEA O=C(/C=N/O)Nc1cccc(C(F)(F)F)c1 137957 DDWUNUPFUUJKEA-WLRTZDKTSA-N 232.161 2.104 30 50 BEEA N#Cc1ccnc(N2CCC[C@@H]3CCC[C@@H]32)n1 231902827 HVVVNGMOZPZBDW-JQWIXIFHSA-N 228.299 2.117 30 50 BEEA N#Cc1ccc(F)c(I)c1 16159908 SXQVRZMBNRJTHU-UHFFFAOYSA-N 247.010 2.302 30 50 BEEA in-vitro N#Cc1ccc(N[C@@H]2CCC[C@H]3OCC[C@@H]23)nc1 230128910 OKNXPVZRXXOSOQ-YNEHKIRRSA-N 243.310 2.323 30 50 BEEA CC[C@H]1CC[C@H](C(=O)N[C@@H](C)C#N)CC1 249254387 GEMHQSPWVPBRGO-DCAQKATOSA-N 208.305 2.231 30 50 BEEA C#Cc1cccc(CN[C@H](C)[C@H]2CCOC2)c1 585086728 YXTMJAXTMGNNMU-DOMZBBRYSA-N 229.323 2.183 30 50 BEEA N#Cc1ccc(SCCc2cnn[nH]2)cc1 1656233424 YBSNEOWBPNJEHU-UHFFFAOYSA-N 230.296 2.011 30 50 BEEA Cc1cc(C(F)(F)Cl)c(C#N)c(O)n1 4002736 QZXBDQQTWVASPS-UHFFFAOYSA-N 218.590 2.255 30 50 BEEA N#Cc1cccc2c(Br)n[nH]c12 40448363 MRGZUAUMTMLMTE-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA in-vivo COCCSCCCC1(C#N)CCOCC1 225571860 GAZTULBZXWDECX-UHFFFAOYSA-N 243.372 2.467 30 50 BEEA C=CC[C@@H](CC)NC(=O)N[C@H](C)CSC 253427221 NEWUGBPKFSHGEK-NXEZZACHSA-N 230.377 2.392 30 50 BEEA N#Cc1ccc(OCC(F)(F)F)cc1 12505345 ASHNFUJQYKNUCF-UHFFFAOYSA-N 201.147 2.499 30 50 BEEA in-vitro CC(C)(C)OC(=O)N1CC[C@@H](CS)C1 60080440 DIWNPKSWGAEEQS-MRVPVSSYSA-N 217.334 2.173 30 50 BEEA C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C=O 224534303 PLVBIBPBUCVLHC-ZJUUUORDSA-N 227.304 2.078 30 50 BEEA in-vitro N#Cc1ccc(OC[C@H]2CO2)c2ccccc12 1875378456 DFVVCCXEOFFQNJ-LLVKDONJSA-N 225.247 2.489 30 50 BEEA COc1ccc(C(=O)C[n+]2ccccc2C)cc1 1634283 VKHIZKPYFRXICV-UHFFFAOYSA-N 242.298 2.174 30 50 BEEA CC1=NOC(=O)/C1=C/c1ccc(F)cc1 102297114 OQGRZECMACEQHH-UXBLZVDNSA-N 205.188 2.142 30 50 BEEA N#Cc1ccc(OC(F)(F)F)c(N)c1 74937724 BSQURZRBBZTFKZ-UHFFFAOYSA-N 202.135 2.039 30 50 BEEA O=[N+]([O-])c1ccc(O)c(C=Nc2ccccn2)c1 254484695 XXWPLMSLMQTBCK-UHFFFAOYSA-N 243.222 2.446 30 50 BEEA C=CCn1c([C@H](O)c2ccccc2)n[nH]c1=S 56375 LHCIBNVRPCQANT-SNVBAGLBSA-N 247.323 2.208 30 50 BEEA CCOC(=O)[C@H](C#N)C(=S)Nc1ccccc1 4012979 RIZQVHMQGRSGGU-SNVBAGLBSA-N 248.307 2.129 30 50 BEEA Cc1cc(I)cc(C#N)c1 95929583 BDVORLVXGVJQDB-UHFFFAOYSA-N 243.047 2.471 30 50 BEEA N#Cc1c(F)cccc1NCC1(CCO)CC1 157237540 NIBCIQZAWSIMGF-UHFFFAOYSA-N 234.274 2.272 30 50 BEEA CC1=C[C@H](C)[C@@H](/C=N/n2cnnc2)[C@@H](C)C1 169313473 UAUNHPQNZAJKTA-AAYGLKKUSA-N 218.304 2.350 30 50 BEEA CC1(C#N)CCN(c2ccc(F)cn2)CC1 286426663 HTHXYHBNUHFFGI-UHFFFAOYSA-N 219.263 2.351 30 50 BEEA C=CCN(C)C(=O)N[C@@H]1CCCC[C@H]1F 334713050 BVOWOURAYHOKPD-NXEZZACHSA-N 214.284 2.095 30 50 BEEA C[C@@H]1[C@H](NC(=O)CC#N)C[C@H]1c1ccccc1 368921071 MXDDQSZWBBVOHP-CYZMBNFOSA-N 228.295 2.208 30 50 BEEA CC(C)(C)OC(=O)N[C@]1(C=O)CCC[C@@H]2C[C@@H]21 1772716407 NYJIPAYHFZIPKD-NRUUGDAUSA-N 239.315 2.269 30 50 BEEA O=C([C@H]1CO1)N(C1CC1)[C@@H]1CCc2ccccc21 1875372213 ABFBWAMRJCHDFK-ZIAGYGMSSA-N 243.306 2.064 30 50 BEEA COc1cc(OC[C@@H]2CO2)cc(C(F)(F)F)c1 1875379477 REYKMUQGVDZUKP-SNVBAGLBSA-N 248.200 2.492 30 50 BEEA Cc1cccc[n+]1CC(=O)c1ccc(F)cc1 1666166 IIZOIJJCBDUKFX-UHFFFAOYSA-N 230.262 2.305 30 50 BEEA C=CCNC(=O)c1ccc(OCC=C)cc1 4868531 HNDRBVFWBDLJKE-UHFFFAOYSA-N 217.268 2.167 30 50 BEEA C#CCOc1ccc(CNc2nncs2)cc1 181446249 BOEJLIFTRUWUMV-UHFFFAOYSA-N 245.307 2.162 30 50 BEEA CCOc1ccc2c(c1)C=C(C(C)=O)CO2 675063542 HTIJBVLISHKHLH-UHFFFAOYSA-N 218.252 2.450 30 50 BEEA CCOc1ccc(NC2=CC(=O)C=CC2=O)cc1 308159 CQHJOYCDGOGEJL-UHFFFAOYSA-N 243.262 2.089 30 50 BEEA C=CCC(C)(C)[C@H](O)CCC1(C)OCCO1 45071724 AQVQVRXTHCULSN-LLVKDONJSA-N 228.332 2.493 30 50 BEEA C/N=C(\S)NC12CC3CC(CC(C3)C1)C2 13878833 TUDCSVRBKZFVOV-UHFFFAOYSA-N 224.373 2.460 30 50 BEEA biogenic CC(C)(C)OC(=O)N1CC[C@@](C)(C#N)C1 95831074 IEDZZHAVRBUGQQ-NSHDSACASA-N 210.277 2.157 30 50 BEEA in-vitro C[C@H](C#N)NC(=O)c1ccc(Cl)c(F)c1 128762162 QHJPSQXACCQWIG-ZCFIWIBFSA-N 226.638 2.121 30 50 BEEA C[C@@]12CCO[C@]1(C)O[C@@H]([C@H]1CCC=CC1=O)C2 230509455 HFPGIGVWICQTQI-AHLTXXRQSA-N 236.311 2.453 30 50 BEEA N#Cc1ccc(OC(F)(F)F)c(C#N)c1 14989292 GXUUIQAZCMELCG-UHFFFAOYSA-N 212.130 2.329 30 50 BEEA CC1(C)OB(/C=C/C2CCNCC2)OC1(C)C 1857785166 RSCUETWEWVJYFA-VMPITWQZSA-N 237.152 2.174 30 50 BEEA C=CC(=O)Nc1ccc([C@H](C)C#N)cc1 2069391474 DXFDBDRRIDVHRK-SECBINFHSA-N 200.241 2.438 30 50 BEEA C#C[C@](O)(c1ccccc1)C(F)(F)F 4270000 WWIJKFJKIOQDKI-VIFPVBQESA-N 200.159 2.070 30 50 BEEA Cc1cc(C#N)ccc1B1OC(C)(C)C(C)(C)O1 169956141 HHMQXEPAUAWWKE-UHFFFAOYSA-N 243.115 2.166 30 50 BEEA in-vitro CO/N=C(\C)c1cccc(N2CCOC2=O)c1 222166502 UGKHJRKGVAVUHC-UKTHLTGXSA-N 234.255 2.014 30 50 BEEA C=C(C)C[C@H](C)C(=O)NCC(C)(C)n1cccn1 585128616 HTVWKSRZSXMUMJ-LBPRGKRZSA-N 249.358 2.337 30 50 BEEA N#Cc1cnc(Cl)c(Br)c1 29753708 CYXYTFFWGHLPJE-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA in-vitro C=CCC1(O)CCN(C(=O)OC(C)(C)C)CC1 26898736 BWHACQPKDGMQIK-UHFFFAOYSA-N 241.331 2.325 30 50 BEEA in-vitro O=C[C@@H]1CCCN(Cc2ccccc2)C1 38866806 VXLGEGLTEVHHOC-CYBMUJFWSA-N 203.285 2.098 30 50 BEEA in-vitro N#CC(C#N)=c1ccc2cccc3ccc1n23 196327563 GCCQVVSWGORRJF-UHFFFAOYSA-N 217.231 2.009 30 50 BEEA C=CCNC(=S)Nc1ccccc1OC 2275297 OXFCBWYEQXGNIK-UHFFFAOYSA-N 222.313 2.168 30 50 BEEA N#CCc1cnc(Br)c(F)c1 238587685 GJCAQFPWSPRCLM-UHFFFAOYSA-N 215.025 2.049 30 50 BEEA Cc1nsc(N2CCC[C@](C)(C#N)C2)c1C#N 588016106 YGHDPUCRFONJBR-GFCCVEGCSA-N 246.339 2.453 30 50 BEEA C#CC1(NC(=O)NC(C)C)CCCCC1 4108995 HMFKGXVMCGZTGV-UHFFFAOYSA-N 208.305 2.030 30 50 BEEA C#C[C@H](O)COc1cccc(C(F)(F)F)c1 5225901 OPWHACCQYXGLRX-VIFPVBQESA-N 230.185 2.078 30 50 BEEA CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O 6719014 XJHDMGJURBVLLE-RERXCJRKSA-N 246.306 2.420 30 50 BEEA biogenic,in-vitro N#Cc1c[nH]c2ccc(Br)cc2c1=O 19429787 HEKLYXFAPJNHEX-UHFFFAOYSA-N 249.067 2.162 30 50 BEEA O=C(NO)c1cccc(OCc2ccccc2)c1 116653379 GPUMTJXBVMWECQ-UHFFFAOYSA-N 243.262 2.385 30 50 BEEA N#CCCN(Cc1ccco1)C[C@H]1CCOC1 170651319 CTTTWAOZCVBBOW-GFCCVEGCSA-N 234.299 2.032 30 50 BEEA Cc1cc(C)c([N+](=O)[O-])c(C)c1/C=N/O 4557264 ZEIXPUFDYVMVNC-VZUCSPMQSA-N 208.217 2.328 30 50 BEEA COCc1cccc(B2OC(C)(C)C(C)(C)O2)c1 169794674 FDTVLJCTUKZTMS-UHFFFAOYSA-N 248.131 2.132 30 50 BEEA in-vitro C=CC(=O)NCc1cccc(O[C@H](C#N)CC)c1 1336701520 IYJZJJIBMXIJPN-LBPRGKRZSA-N 244.294 2.170 30 50 BEEA C=CC(=O)N1C[C@H]2CCCCC[C@]2(C#N)C1 1776006349 UZFYAXHUQWTTJW-YPMHNXCESA-N 218.300 2.105 30 50 BEEA O=C1CCCC(=O)C1=CNc1ccccc1F 306529 DLILGTNNPSDMTD-UHFFFAOYSA-N 233.242 2.444 30 50 BEEA C=CC/N=C(\N)SCc1ccccc1 17003427 SWWIHCQDLCFAQW-UHFFFAOYSA-N 206.314 2.421 30 50 BEEA N#CC[C@H]1CCN(Cc2ccccc2)C1 39214377 HYBXAXKMVJEWHM-ZDUSSCGKSA-N 200.285 2.422 30 50 BEEA C=CCCC(=O)NCCc1ccccc1 3161265 CJBLQXNCIKHOOX-UHFFFAOYSA-N 203.285 2.312 30 50 BEEA biogenic C=CCn1c(CCCO)nc2ccccc21 12379161 RKHDEHPPKVOXRV-UHFFFAOYSA-N 216.284 2.147 30 50 BEEA C=C1C(=O)O[C@]23[C@@H](CC[C@@]4(C)O[C@@H]24)[C@H](C)CC[C@H]13 15414611 QWQSMEDUZQDVLA-IGTNKDBDSA-N 248.322 2.452 30 50 BEEA biogenic Cc1ccc(C)c(C(=O)/C=C\C(=O)O)c1 31769178 YHCFVGCMSKTDFZ-WAYWQWQTSA-N 204.225 2.127 30 50 BEEA Cc1cc(O)c(C(=O)/C=C/N(C)C)cc1C 71774257 XUWZXYHVEWPWHU-AATRIKPKSA-N 219.284 2.267 30 50 BEEA Cn1nc(C#N)c2cc(Br)ccc21 72219999 ZGYAXZQOMLBWNM-UHFFFAOYSA-N 236.072 2.207 30 50 BEEA CCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO 72399366 VDRZDTXJMRRVMF-NXFSIWHZSA-N 243.391 2.364 30 50 BEEA in-vitro CC(C)(C)N1CC[C@@H](Nc2cc(C#N)ccn2)C1 693852380 LFIRTCAJNXFVBM-GFCCVEGCSA-N 244.342 2.238 30 50 BEEA CC(C)c1cc(C#N)ccc1OC[C@@H]1CO1 1875378550 GBXJVSYJLQLEQG-NSHDSACASA-N 217.268 2.459 30 50 BEEA OC1(C#CCN2CCCCC2)CCCCC1 97835 JZLSCGJOGCMUIK-UHFFFAOYSA-N 221.344 2.171 30 50 BEEA N#Cc1ccc(C(=O)O)cc1Br 82046536 WAFUFPLTXVDCNT-UHFFFAOYSA-N 226.029 2.019 30 50 BEEA in-vitro CC(C)C[C@@H]1CN(c2cccc(C#N)n2)CCO1 670451323 NDECEDUTQYWXKW-CYBMUJFWSA-N 245.326 2.205 30 50 BEEA CCCCCC1=CC(=O)C=C(OC)C1=O 1531806 WLWIMKWZMGJRBS-UHFFFAOYSA-N 208.257 2.175 30 50 BEEA biogenic,in-vitro NC(=S)N/N=C/c1ccc(-c2ccccc2)o1 13555066 FIPAAZKBGLEFFX-RIYZIHGNSA-N 245.307 2.114 30 50 BEEA C=CCNC(=O)[C@@H](C)Oc1cc(C)ccc1C 13710121 HCFDXBMPBXBPFK-GFCCVEGCSA-N 233.311 2.373 30 50 BEEA C#C[C@H]1CCCN(C(=O)OC(C)(C)C)C1 57218771 IJHRDEPFBAXIMW-JTQLQIEISA-N 209.289 2.267 30 50 BEEA in-vitro C=CCN(Cc1cccnc1)Cc1[nH]cnc1C 65376249 RXYWYWCAXTWCKY-UHFFFAOYSA-N 242.326 2.301 30 50 BEEA C=CCN(Cc1cccnc1)Cc1nccn1C 65532345 XQKGSMNVLMPYRP-UHFFFAOYSA-N 242.326 2.003 30 50 BEEA C=C(C)CNC(=O)Nc1cnn(C(C)C)c1 157525106 GVEMYVDSMMZWDL-UHFFFAOYSA-N 222.292 2.162 30 50 BEEA c1cn2c(n1)/C(=N\OCC1CCC1)CCC2 2325756817 XLBOBLKROHVZJU-KAMYIIQDSA-N 219.288 2.198 30 50 BEEA C=CCOCC(=O)c1ccc(NC(C)=O)cc1 2892037 NMGRQMRDEKBIPK-UHFFFAOYSA-N 233.267 2.030 30 50 BEEA COc1ccc2[nH]cc(C(=O)CC#N)c2c1 3883445 RLSUMXJQBPJXFH-UHFFFAOYSA-N 214.224 2.273 30 50 BEEA in-vitro CC/C(=N\O)c1ccc(OC)c(OC)c1 13115889 ADYLSLLTXZFPRW-FMIVXFBMSA-N 209.245 2.292 30 50 BEEA N#C[C@@H](C(=O)CN1CCCCC1)c1ccccc1 54649311 WDVXWMAPADDPET-CQSZACIVSA-N 242.322 2.349 30 50 BEEA CC(C)(C)OC(=O)N1CC[C@](C)(C#N)C1 95831073 IEDZZHAVRBUGQQ-LLVKDONJSA-N 210.277 2.157 30 50 BEEA in-vitro CC(C)(C)OC(=O)N1CCC(F)(F)[C@@H](C#N)C1 259591708 FCAVORRRQKNJCF-QMMMGPOBSA-N 246.257 2.402 30 50 BEEA CC(C)[C@H](O)C1(CNc2cccnc2C#N)CC1 291035662 ZHZCANFJUBLOLM-ZDUSSCGKSA-N 245.326 2.162 30 50 BEEA C#CCCCNc1nc(C)c(C(=O)OC)s1 1336361034 MQBRZPHAPOZPDV-UHFFFAOYSA-N 238.312 2.063 30 50 BEEA CCOC(=O)/C(Cl)=N\Nc1ccccc1 95686601 LZCJYKSOIZQABU-UKTHLTGXSA-N 226.663 2.214 30 50 BEEA in-vitro C=C[C@@H]1OC[C@@]2(CO)[C@H](C)C=C(C)[C@H]1[C@H]2C 135822324 IWUQDBGHUILOGW-DGTMBMJNSA-N 222.328 2.398 30 50 BEEA CC[C@@H](CC#N)NC(=O)c1ccoc1Cl 192392065 YBLDOJJGCGVGDO-ZETCQYMHSA-N 226.663 2.355 30 50 BEEA N#Cc1ccnc(NCC2CC(F)(F)C2)c1 291793362 JCCALRKBYRJGHB-UHFFFAOYSA-N 223.226 2.410 30 50 BEEA C=C(Cl)CN1CC(C)(C)O[C@@]2(CCOC2)C1 328588358 CPNNWRSUBQIRCH-LBPRGKRZSA-N 245.750 2.009 30 50 BEEA C#CC[N@@+](C)(CC#CC=C)Cc1ccccc1 245295350 DCWQKCLEHGONRL-KRWDZBQOSA-N 224.327 2.456 30 50 BEEA C=C/C(O)=N/CC1CCC(C(=N)O)CC1 328599468 SGGVQCPWVBNXTL-UHFFFAOYSA-N 210.277 2.471 30 50 BEEA COC1=C/C(=C/C=C2/C=CC=CN2C)C=CC1=O 409415913 GOQJDPSNBTVGNH-IOAOBRTFSA-N 241.290 2.481 30 50 BEEA CC(C)(NO)/C(=N\O)c1ccc(Cl)cc1 100079520 XAONDMRWVLIAPK-XFXZXTDPSA-N 228.679 2.276 30 50 BEEA C[C@]1(C#N)CCCN(C(=O)Cc2ccsc2)C1 612245564 PJGQRPQQJQZERJ-CYBMUJFWSA-N 248.351 2.443 30 50 BEEA COc1cccc(OC)c1-c1nccnc1C#N 20450286 BOOOVUFLLJLHHD-UHFFFAOYSA-N 241.250 2.032 30 50 BEEA Cc1nn(-c2ccccc2Cl)c(N)c1C#N 38537066 KALBLBGKEQSQEE-UHFFFAOYSA-N 232.674 2.288 30 50 BEEA N#Cc1ccc(-c2ccc([N+](=O)[O-])cc2)nc1O 41602811 VRTRMSCRZXOYDF-UHFFFAOYSA-N 241.206 2.234 30 50 BEEA Cc1occc1C(=O)O/N=C(\N)c1ccccc1 18172965 WUEXOQYPVVZRRG-UHFFFAOYSA-N 244.250 2.065 30 50 BEEA N#Cc1c[nH]c2cc(Br)cnc12 71864255 JEYQHZPJMRWDGZ-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA in-vitro C[C@H]1Cc2ccccc2N1c1cc(C#N)ncn1 170087340 FKIARKIAQNYHKX-JTQLQIEISA-N 236.278 2.431 30 50 BEEA OCC/N=C/c1ccc(Cl)c(Cl)c1 17970577 BLJGXQPGHLLDRO-WUXMJOGZSA-N 218.083 2.405 30 50 BEEA C/C(=C\B1OC(C)(C)C(C)(C)O1)c1ccnn1C 396777808 ZIQHOBWNAVAZCO-MDZDMXLPSA-N 248.135 2.455 30 50 BEEA CC(C)(C)OC(=O)N1CC2(C=O)CCC1CC2 1775956074 NTVYKWDMZIOIGT-UHFFFAOYSA-N 239.315 2.365 30 50 BEEA N#Cc1cccc(NC(=O)NC2C[C@@H]3C[C@H]3C2)c1 333619438 TYUUAYBESBJKOY-QWRGUYRKSA-N 241.294 2.478 30 50 BEEA Oc1ccc2ccccc2c1/C=N/n1cnnc1 35469 AHWSQQXCPSZAGS-FRKPEAEDSA-N 238.250 2.019 30 50 BEEA C=CCNC(=O)c1ccc(Cl)cc1[N+](=O)[O-] 2773987 JIHPGRCZXQCPDC-UHFFFAOYSA-N 240.646 2.164 30 50 BEEA C=Cn1cc[n+](CC(=O)c2ccc(C)cc2)c1 2939443 NDDFSCVPXOKXNN-UHFFFAOYSA-N 227.287 2.067 30 50 BEEA COC(=O)c1ccc(C#CBr)cc1 34582019 LVAXOQWVIMIKSJ-UHFFFAOYSA-N 239.068 2.177 30 50 BEEA C[C@@H](C#N)CNc1ccc(C#N)cc1F 168321538 ZCTZGORJNFFBAP-QMMMGPOBSA-N 203.220 2.269 30 50 BEEA Cc1cc(O)n2c(nc3ccccc32)c1C#N 135232 NOGFQYQQGBWCRF-UHFFFAOYSA-N 223.235 2.373 30 50 BEEA C=CCc1cc(OC)ccc1OCCNCC 6703520 MDBVJGLPRQQREZ-UHFFFAOYSA-N 235.327 2.412 30 50 BEEA N#Cc1ccc(I)c(F)c1 12957470 NPKQMCCUPXZXFI-UHFFFAOYSA-N 247.010 2.302 30 50 BEEA in-vitro N#Cc1c([N+](=O)[O-])cccc1C(F)(F)F 87489310 YRZJMLWYQLTJHS-UHFFFAOYSA-N 216.118 2.485 30 50 BEEA in-vitro O=C1C(Cl)=C(Cl)C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 104135323 WEGSYDIPZCRXKT-VWDOSNQTSA-N 243.089 2.266 30 50 BEEA CCc1ncsc1B1OC(C)(C)C(C)(C)O1 203613912 LELDFPNOLIQNHO-UHFFFAOYSA-N 239.149 2.005 30 50 BEEA N#CCc1ccnc(C(F)(F)F)c1F 238556725 DCCXOJQZNQAXPI-UHFFFAOYSA-N 204.126 2.306 30 50 BEEA C=CCN1CCC(Nc2ccc(F)cn2)CC1 252497444 QHXOXFOINBGNKQ-UHFFFAOYSA-N 235.306 2.283 30 50 BEEA CC#CC(=O)NC[C@H]1CC[C@H](C(F)(F)F)C1 1875377037 QHJVBCSIIBPEHV-IUCAKERBSA-N 233.233 2.105 30 50 BEEA C#C[C@](C)(CC)NC(=O)Cc1cccs1 100204 VMCRRXLOGSRHLB-GFCCVEGCSA-N 221.325 2.209 30 50 BEEA O=C(O)CCCC[C@H](S)CCS 1529363 IZFHEQBZOYJLPK-ZETCQYMHSA-N 208.348 2.250 30 50 BEEA endogenous,in-man O=[N+]([O-])c1ccc(N/N=C/c2ccncc2)cc1 4015800 KCWMFNCMLOCWHV-NTEUORMPSA-N 242.238 2.436 30 50 BEEA C=CCSc1nnc(NC(=O)C(C)C)s1 6735881 YNIMTNOOWYNWLK-UHFFFAOYSA-N 243.357 2.411 30 50 BEEA C=CCOc1ccc2c(C(=O)O)cc(=O)oc2c1 45928820 LXQLSMGOMLUZPV-UHFFFAOYSA-N 246.218 2.056 30 50 BEEA in-vitro N#C[C@H](C(=O)CN1CCCCC1)c1ccccc1 54649313 WDVXWMAPADDPET-AWEZNQCLSA-N 242.322 2.349 30 50 BEEA N#CCCn1nc(-c2ccccc2)cc1O 100240974 MKLARMJYBRGTLY-UHFFFAOYSA-N 213.240 2.169 30 50 BEEA CCN1CCCC[C@H]1CNc1cc(C#N)ccn1 283758174 MKXUPPFQWXYBLT-ZDUSSCGKSA-N 244.342 2.240 30 50 BEEA CC(=O)/C(Cl)=N/Nc1cccc([N+](=O)[O-])c1 8383121 DPQHYFVMLRQWBM-XFXZXTDPSA-N 241.634 2.148 30 50 BEEA O/N=C1C(=C\c2ccc(O)cc2)\N2CCC\1CC2 39709636 LMNMYZXJIYFCFZ-UEJBEBQQSA-N 244.294 2.289 30 50 BEEA CC1=C(C)[C@]2(C)[C@]3(C)O[C@]3(C)[C@@]2(C)C1=O 100813805 LNOMNTVPMSFBPH-ZDEQEGDKSA-N 206.285 2.479 30 50 BEEA CC(C)(C)OC(=O)N1CC2(CC(C#N)C2)C1 145928769 YVUMMKZOFGYPLS-UHFFFAOYSA-N 222.288 2.157 30 50 BEEA CC(C)C[C@@H]1CN(C)/C(=N/Cc2ccccc2)N1 1775998339 WZOBTQFAPYMVRF-CQSZACIVSA-N 245.370 2.492 30 50 BEEA O=C1C(Cl)=C(Cl)C(=O)c2ncccc21 468456 TUWOPVCIIBKUQS-UHFFFAOYSA-N 228.034 2.150 30 50 BEEA C=C1[C@](O)(c2ccccc2)C2CC[N+]1(C)CC2 260944 CWWRJYICXIWNOZ-PCKAHOCUSA-N 230.331 2.258 30 50 BEEA biogenic CCOC(=O)[C@@]1(C)O[C@H]1c1ccccc1 39207090 PTJLNEHAZVPEFQ-JQWIXIFHSA-N 206.241 2.080 30 50 BEEA in-vitro N#Cc1cscc1C(=O)N1CCC12CCC2 334341157 IQSDHMBTQXBRBX-UHFFFAOYSA-N 232.308 2.388 30 50 BEEA N#CCc1cc(F)ncc1C(F)(F)F 238587070 RAHLCEWBSSYOPX-UHFFFAOYSA-N 204.126 2.306 30 50 BEEA c1cc(OC[C@@H]2CO2)cc(C2CCOCC2)c1 1875379802 XCDGFLFJAGHLQF-CQSZACIVSA-N 234.295 2.358 30 50 BEEA C[C@@H]1CCC[C@@H](C)N1CC#CC(C)(C)O 197975 RCTTWLVFPRFKCS-VXGBXAGGSA-N 209.333 2.024 30 50 BEEA C#CCOc1cccc(Br)c1 19425482 NWOMEMWJZOKRQR-UHFFFAOYSA-N 211.058 2.461 30 50 BEEA in-vitro C=CCNCc1cnc(-c2ccccn2)s1 119546708 CZCAHMLIGIDSNR-UHFFFAOYSA-N 231.324 2.481 30 50 BEEA CO[C@]1(C)CCCN(c2nc(C)ccc2C#N)C1 230264900 UOAUSTOLPFDCIB-CQSZACIVSA-N 245.326 2.267 30 50 BEEA C[C@H]1C[C@]1(C#N)C(=O)NC1CCC(F)(F)CC1 334650153 FFHBUGGEVSTKPR-GZMMTYOYSA-N 242.269 2.230 30 50 BEEA C=C(C)CN(CC)C1CCN(CC)CC1 279952 YOFBLBASFHZUBM-UHFFFAOYSA-N 210.365 2.369 30 50 BEEA CCC[C@H]1Cc2c(sc(N)c2C#N)CO1 477121 FGTHHTWHWXEGFI-ZETCQYMHSA-N 222.313 2.443 30 50 BEEA C=CCN1C(=O)CS[C@H]1c1ccccc1 71772958 VZZHWSIBGDCLIX-LBPRGKRZSA-N 219.309 2.447 30 50 BEEA CC(C)C(=O)CB1OC(C)(C)C(C)(C)O1 170007052 SYSXGTMBIHGQLF-UHFFFAOYSA-N 212.098 2.304 30 50 BEEA C=CCOCC(=C)B1OC(C)(C)C(C)(C)O1 196059195 QNASSOWKHMKZMT-UHFFFAOYSA-N 224.109 2.377 30 50 BEEA in-vitro CN1C(=C2C=CC=CC2=O)N(C)c2ccccc21 334157188 WMJIOHLLKMHFGC-UHFFFAOYSA-N 238.290 2.479 30 50 BEEA CC#Cc1ccccc1B1OC(C)(C)C(C)(C)O1 1857784433 XYZIUWDLNXGBRT-UHFFFAOYSA-N 242.127 2.357 30 50 BEEA CCNc1ccn(-c2ccc(C#N)cc2F)n1 253426437 PIGIEABQWKSBSF-UHFFFAOYSA-N 230.246 2.315 30 50 BEEA N#Cc1c(F)cc(Br)cc1C(=O)O 263625434 ZYMWLIXWBCIRLS-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA Cc1ccc(N2CCC[C@](C)(O)CC2)nc1C#N 366509011 ZBDGOUQXQJMDTR-AWEZNQCLSA-N 245.326 2.003 30 50 BEEA C=C(CCOC(C)=O)B1OC(C)(C)C(C)(C)O1 1857779298 BZDRDKYTWFKVGB-UHFFFAOYSA-N 240.108 2.127 30 50 BEEA CC1=NOC(=O)/C1=C/c1ccc(N(C)C)cc1 12349454 WGOROJCAWHZHAS-XYOKQWHBSA-N 230.267 2.069 30 50 BEEA C/C(=N\NC(N)=S)c1cccc2ccccc12 12362592 BIKCNDWSGCWWET-OQLLNIDSSA-N 243.335 2.397 30 50 BEEA C=CCNC(=O)c1ccc(OCC)c(C)c1 13582206 NNAVNZOKVNEWOM-UHFFFAOYSA-N 219.284 2.310 30 50 BEEA COc1cc(Br)cc(C#N)c1 21304570 NNWRYZGZCCTKQW-UHFFFAOYSA-N 212.046 2.329 30 50 BEEA in-vitro C=C(C)C(=O)OCCN(C(C)C)C(C)C 2018323 SVYHMICYJHWXIN-UHFFFAOYSA-N 213.321 2.225 30 50 BEEA CC(C)(C)c1ccc(/C(O)=N/c2nn[nH]n2)cc1 6883003 MRFIRTVUDGMOMT-UHFFFAOYSA-N 245.286 2.134 30 50 BEEA CO[C@H](CNc1nc(C)cc(C#N)n1)C(C)(C)C 288182063 BPMGURNXSHKIRH-LLVKDONJSA-N 248.330 2.130 30 50 BEEA N#Cc1cc([N+](=O)[O-])ccc1NC[C@H]1CCCO1 5637457 RBERTEQASNFUIR-LLVKDONJSA-N 247.254 2.057 30 50 BEEA N#Cc1ccc(-c2cccc3nccn23)c(CO)c1 1875330705 AKFLWPPZFZXUPG-UHFFFAOYSA-N 249.273 2.365 30 50 BEEA C=CCn1c(=O)sc2cc([N+](=O)[O-])ccc21 183250 OBYUVTRKWXLACE-UHFFFAOYSA-N 236.252 2.157 30 50 BEEA O[C@@H](C#CCN1CCCCC1)c1ccccc1 275404 ZVAYTFMPEMZEEJ-HNNXBMFYSA-N 229.323 2.209 30 50 BEEA FCOC(C(F)(F)F)C(F)(F)F 1530810 DFEYYRMXOJXZRJ-UHFFFAOYSA-N 200.053 2.423 30 50 BEEA fda CC(C)(C)OC(=O)NOC(=O)OC(C)(C)C 2168009 AGOSGCWATIJZHQ-UHFFFAOYSA-N 233.264 2.378 30 50 BEEA in-vitro N#Cc1cccc(C2(C(=O)O)CCC2)c1 238696268 DMKAIYMQWRFIHE-UHFFFAOYSA-N 201.225 2.065 30 50 BEEA C=CCCNC(=O)C(F)(F)c1ccccc1 855382336 UHSDEQLURZXGPP-UHFFFAOYSA-N 225.238 2.471 30 50 BEEA C=C(CNC(C)(C)c1cccc(OC)c1)C(=O)O 2325852316 ZQOWFTHDTHFGJH-UHFFFAOYSA-N 249.310 2.161 30 50 BEEA CCN(CC#CCCOC(C)=O)c1ccccc1 2815912 HWCSEJKIEJBKIY-UHFFFAOYSA-N 245.322 2.470 30 50 BEEA CC(C)(C#CCN1CCCCC1)OCCC#N 2931982 FEDWZXJVOKDFNG-UHFFFAOYSA-N 234.343 2.185 30 50 BEEA COc1ccc(C(=O)/C=C/N(C)C)c(F)c1 143820767 WNTKCCNQWUMQSR-VOTSOKGWSA-N 223.247 2.092 30 50 BEEA C[C@H](NCC#Cc1ccccc1)C1CCOCC1 170090537 DDEJXSBQLBPLPY-AWEZNQCLSA-N 243.350 2.443 30 50 BEEA COc1ccc(C#N)cc1-c1cncc(O)c1 234870588 NTECZSKJPRARSX-UHFFFAOYSA-N 226.235 2.334 30 50 BEEA CN(C)/C=N/c1nc(=S)ss1 117819363 YRDSDHFBUHFDPG-ZZXKWVIFSA-N 205.333 2.155 30 50 BEEA in-vitro COc1cc(C2(C#N)CCC2)c([N+](=O)[O-])cc1O 253496071 BCLXURONCZIUIK-UHFFFAOYSA-N 248.238 2.254 30 50 BEEA COc1ccc(N(C#N)CCCC#N)cc1 280057478 YTHVFWIUSVVSFU-UHFFFAOYSA-N 215.256 2.286 30 50 BEEA CC(C)(C)OC(=O)N1CC[C@H](C=O)C12CCC2 1775956645 UMVJCCXSIVFKOM-SNVBAGLBSA-N 239.315 2.365 30 50 BEEA CSc1nc(C)c(C(C)=O)cc1C#N 180393 KIMNZROETLLYGU-UHFFFAOYSA-N 206.270 2.186 30 50 BEEA Cc1nc(-c2cnn(C)c2)c(C#N)c(C)c1C 426541793 YPHIAQUGLKEZIS-UHFFFAOYSA-N 226.283 2.279 30 50 BEEA N#CCc1cccc(OC[C@H]2C[N@@]2C2CCC2)c1 1875381062 IXSBDQXNFPQGDR-PBHICJAKSA-N 242.322 2.368 30 50 BEEA N#C[C@H](Cc1ccccc1Cl)C(=O)O 4827653 KSLANAUEYUSFCF-QMMMGPOBSA-N 209.632 2.107 30 50 BEEA in-vitro C=CC[C@@H]1[C@H](O)CCCN1C(=O)OC(C)(C)C 215244152 LWRHBPUNAPRDCM-GHMZBOCLSA-N 241.331 2.323 30 50 BEEA CC1(C)OB([C@H]2CNCC23CCC3)OC1(C)C 2325903880 YFTXKAWQDVZDQP-JTQLQIEISA-N 237.152 2.222 30 50 BEEA N#Cc1ccc(Br)cc1C#N 2559365 ARAONWRSVQOHIT-UHFFFAOYSA-N 207.030 2.192 30 50 BEEA in-vitro N#Cc1ccc(OCCOc2ccccn2)cc1 4529918 SMNZIUCFDDPGOF-UHFFFAOYSA-N 240.262 2.411 30 50 BEEA N#Cc1cccc(C#N)c1NC[C@@H]1CCCO1 8885104 IWXNOWWKLQQBTR-LBPRGKRZSA-N 227.267 2.021 30 50 BEEA C=CCC1(S(=O)(=O)OCCCC)CC1 90447926 IPPUGUIDBWVETH-UHFFFAOYSA-N 218.318 2.242 30 50 BEEA C=CCNC(=O)c1ccc(Br)cc1 2967066 XOHUAIMGZRBRAG-UHFFFAOYSA-N 240.100 2.365 30 50 BEEA CC1(C)CC(=O)C(=CNc2ccncc2)C(=O)C1 100446496 ZBQISKYQFYVPCA-UHFFFAOYSA-N 244.294 2.336 30 50 BEEA CCn1c(-c2ccccc2)ccc(C#N)c1=O 1402943 CDQBJTATVKXQJT-UHFFFAOYSA-N 224.263 2.407 30 50 BEEA COc1ccccc1/C=C1/C(=O)C2CCN1CC2 12368683 OJNHXCUBYFNKTH-RAXLEYEMSA-N 243.306 2.331 30 50 BEEA O=C(/C=C/Nc1cccnc1)C(F)(F)F 3195122 LKKNTTDSIMZFIG-HWKANZROSA-N 216.162 2.139 30 50 BEEA N#C[C@]1(Cl)C(=O)CCCC1(Cl)Cl 4583000 BASBECUUTMHGCS-LURJTMIESA-N 226.490 2.414 30 50 BEEA COc1ccc(OC)c2c1[C@H]1C[C@H]2[C@H]2O[C@H]12 101049742 XPTYMFPIOQHOBP-DANUVHOZSA-N 218.252 2.056 30 50 BEEA C[C@@H]1C[C@@]1(C#N)C(=O)NC1CCC(F)(F)CC1 334650154 FFHBUGGEVSTKPR-KCJUWKMLSA-N 242.269 2.230 30 50 BEEA C=C(C)Cn1cnc2cccc(F)c2c1=O 335842774 RGFFHNVTAHHERE-UHFFFAOYSA-N 218.231 2.112 30 50 BEEA Cc1cc(N2CCC[C@H]2CF)c(C#N)cn1 335098814 YLXLLAVACSOAFQ-NSHDSACASA-N 219.263 2.200 30 50 BEEA C=C1CN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)C1 585127448 AJBXEBQTXXTAFB-SRVKXCTJSA-N 205.301 2.211 30 50 BEEA N#CCSCC(=O)Nc1ccc(F)cc1 2877250 ZAUNVFHQOZQJPP-UHFFFAOYSA-N 224.260 2.021 30 50 BEEA COc1cccc(C(=O)C[n+]2ccccc2C)c1 5711496 SHKXNHQMDIVBBC-UHFFFAOYSA-N 242.298 2.174 30 50 BEEA C=C(C)CSc1[nH]c(=O)cc(C)c1C#N 13556595 GIRUJUPOQKYHQF-UHFFFAOYSA-N 220.297 2.223 30 50 BEEA COc1ccc2c(c1)OC(C)(C)CN(CC#N)C2 421045346 UTNMRBZFIYVWJK-UHFFFAOYSA-N 246.310 2.192 30 50 BEEA CC(C)(C)OC(=O)N1CC[C@H](C2CC2)[C@H]1C=O 1772716661 MDUILHPZPGTSMG-GHMZBOCLSA-N 239.315 2.221 30 50 BEEA Oc1ccccc1/C=N/NC1=NCCCCC1 5574516 ONWLHEBUBNCKHN-XNTDXEJSSA-N 231.299 2.288 30 50 BEEA C=C(Br)C(OCC)OCC 21990718 VQLKZHRHQPEXFT-UHFFFAOYSA-N 209.083 2.294 30 50 BEEA N#Cc1c(N)ncc2cc(Br)ccc12 91692174 QKUAUULRZLRULB-UHFFFAOYSA-N 248.083 2.451 30 50 BEEA in-vitro CN(C)[C@]1(C)C[C@H]2[C@H](C/C1=N\O)C2(C)C 103558628 HKAOKTVQPVELEF-FOMWSORYSA-N 210.321 2.203 30 50 BEEA CC[C@H](CC#N)OC(=O)c1cccc([N+](=O)[O-])c1 170605103 ZOKCGQBVPGSWGR-LLVKDONJSA-N 248.238 2.444 30 50 BEEA CCC(CC)n1ccc(C(=O)N(C)CCC#N)n1 269266736 JXDAMMBGSILOSD-UHFFFAOYSA-N 248.330 2.230 30 50 BEEA COc1ccc([C@H](C#N)N2CCCC2)cc1 19619951 CSZHKEHWBYJMGQ-ZDUSSCGKSA-N 216.284 2.356 30 50 BEEA in-vitro C#CCCCCNC(=O)Nc1ccc(F)cn1 122971697 RHIINTTWPCFUIW-UHFFFAOYSA-N 235.262 2.146 30 50 BEEA N#Cc1ccncc1N1CCC=C(F)C1 278657863 FBQDXZCPOPGVNY-UHFFFAOYSA-N 203.220 2.017 30 50 BEEA c1cc2cnsc2cc1OC[C@@H]1CO1 1875389996 FGTGYCDMRDEHHX-SECBINFHSA-N 207.254 2.074 30 50 BEEA N#Cc1cccnc1N1CCC[C@@H]1[C@H]1CCCO1 286329250 GFFVHXJJEXRWAP-CHWSQXEVSA-N 243.310 2.101 30 50 BEEA Cc1csc(B2OC(C)(C)C(C)(C)O2)c1 169748096 FNRMPXJVCSMVMA-UHFFFAOYSA-N 224.134 2.356 30 50 BEEA in-vitro C[C@@H](Oc1ccccc1F)C(=O)/C=C/N(C)C 1401832 HYCKICMHCPYMRZ-AAXQSMANSA-N 237.274 2.237 30 50 BEEA C=CCNC(=O)c1ccc(OCC)c(OCC)c1 2845392 VXUDVTKHWUTFSB-UHFFFAOYSA-N 249.310 2.400 30 50 BEEA CCN(CC)CC(=O)[C@H](C#N)c1ccccc1 4839888 QNSCDWUUKIFBQH-CYBMUJFWSA-N 230.311 2.205 30 50 BEEA CCC/C(=N/NC(N)=S)c1ccccc1 4954105 XLFMAYGTDUEOFM-RAXLEYEMSA-N 221.329 2.024 30 50 BEEA N#Cc1cc(Br)c(F)cc1N 91252178 SJATVCKBWOESRY-UHFFFAOYSA-N 215.025 2.042 30 50 BEEA in-vitro C[C@H]1[C@H]2C[C@@H]([C@@H](CN(C)C)/C2=N/O)C1(C)C 105198560 RBUXPEMEPZKZHZ-IRYHAPNESA-N 224.348 2.306 30 50 BEEA COc1ccc2c(c1)CCC[C@]21O[C@@H]1C#N 309509365 SBFICJZORPHESX-OLZOCXBDSA-N 215.252 2.149 30 50 BEEA C[C@@H]1CC(=O)C=CN1C(=O)OC(C)(C)C 114528152 VFVRJHBRAWHZHL-MRVPVSSYSA-N 211.261 2.099 30 50 BEEA Cc1ccc(B2OC(C)(C)C(C)(C)O2)s1 169744856 LTOLNTYOBPPFLS-UHFFFAOYSA-N 224.134 2.356 30 50 BEEA in-vitro C[C@H](N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 219031699 WOWCIGGGXSUZIG-JTQLQIEISA-N 247.147 2.006 30 50 BEEA in-vitro CC(C)C[C@H]1CN(c2cccc(C#N)n2)CCO1 670451326 NDECEDUTQYWXKW-ZDUSSCGKSA-N 245.326 2.205 30 50 BEEA CC#CC(=O)N[C@H]1c2cc(F)ccc2C[C@H]1C 1875363273 RCOAVSKJIFYBRN-YMTOWFKASA-N 231.270 2.199 30 50 BEEA Cc1cc(=O)oc2c(C)c(OC[C@@H]3CO3)ccc12 26476528 WEYPRTGMDWTTJV-JTQLQIEISA-N 246.262 2.187 30 50 BEEA CC(C)C[C@H]1CN(C)/C(=N/Cc2ccccc2)N1 1775998334 WZOBTQFAPYMVRF-AWEZNQCLSA-N 245.370 2.492 30 50 BEEA C=C(C)[C@](C)(C#CCN1CCCCC1)OC(C)=O 34304 MVJFRLUIXNRCEF-HNNXBMFYSA-N 249.354 2.374 30 50 BEEA C=CCc1ccc(OCCNCC)c(OC)c1 6703465 HVRJECULRJMJDU-UHFFFAOYSA-N 235.327 2.412 30 50 BEEA CC#CC(=O)N(C)[C@@H](C)c1cccc(C#N)c1 819737362 WNJBRNVOBMKBTD-NSHDSACASA-N 226.279 2.101 30 50 BEEA CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C=O)C12CCC2 1857787339 GOSAJKNPUKQVRS-VHSXEESVSA-N 239.315 2.269 30 50 BEEA O=C([C@H]1CO1)N1CCC[C@@H]1CCc1ccccc1 1875373262 XBKUYKBKIWSDKC-ZIAGYGMSSA-N 245.322 2.009 30 50 BEEA O=C(N[C@H](c1ccccc1)C1CCC1)[C@@H]1CO1 1875373335 YSEIITYVJMECGJ-QWHCGFSZSA-N 231.295 2.043 30 50 BEEA COc1ccc(C(=O)ON=Cc2ccco2)cc1 252427701 CDQDZCFMMGVDJW-UHFFFAOYSA-N 245.234 2.479 30 50 BEEA C=CCN/C(C)=C1\C(=O)C[C@@H]2[C@@H]1C2(C)C 710026996 KCPGFMKOFUYKNY-GGHOLALISA-N 205.301 2.281 30 50 BEEA CN(C)[C@@H](C#N)c1cn(C)c2ccccc12 19805132 AQRYQWZEJPEJQS-ZDUSSCGKSA-N 213.284 2.305 30 50 BEEA C=CCNC(=O)[C@H](CC)c1ccccc1 3001209 BDJLHZUXWCEOEU-GFCCVEGCSA-N 203.285 2.482 30 50 BEEA C#Cc1c(N)cc(Br)cc1F 1857783545 XNJUTKCIWRLRBE-UHFFFAOYSA-N 214.037 2.152 30 50 BEEA O=C([C@H]1CO1)N1CCC[C@@H](c2ccccc2)CC1 1875373342 YTTPPLYOXUJIAQ-ZIAGYGMSSA-N 245.322 2.182 30 50 BEEA C[C@@]1(Cc2ccccc2)CCCN1C(=O)[C@@H]1CO1 1875372646 KCWDOMXYGLVBBE-ZFWWWQNUSA-N 245.322 2.009 30 50 BEEA Cc1cc(C#N)c(N[C@@H](C)C(C)(C)O)nc1C 826767278 LLAWBNMJEMBIGG-JTQLQIEISA-N 233.315 2.141 30 50 BEEA C=CCc1ccccc1OC[C@H](O)CNC(C)C 23 PAZJSJFMUHDSTF-CQSZACIVSA-N 249.354 2.153 30 50 BEEA biogenic,world Cc1cc(C)c(C#N)c(Br)n1 65254 BBLLODYBGYVNTH-UHFFFAOYSA-N 211.062 2.333 30 50 BEEA N#Cc1cc([N+](=O)[O-])ccc1NC[C@@H]1CCCO1 5637454 RBERTEQASNFUIR-NSHDSACASA-N 247.254 2.057 30 50 BEEA C=CCn1nnnc1NCc1ccc(CC)cc1 7601891 VYQLTXKXDWNNCW-UHFFFAOYSA-N 243.314 2.034 30 50 BEEA N#Cc1c2c(c(-c3ccco3)[nH]c1=O)CCCC2 8772685 RLIFBXXCDPXVTL-UHFFFAOYSA-N 240.262 2.385 30 50 BEEA COc1cc(CC#N)cc(C(F)(F)F)n1 238392212 PHHMWVLYEIKECW-UHFFFAOYSA-N 216.162 2.175 30 50 BEEA N#Cc1ncccc1NC1CC(F)(F)C1 290981067 RLAIUSHURZRVLA-UHFFFAOYSA-N 209.199 2.163 30 50 BEEA COc1cc(-c2ccc(C#N)cc2)c(=N)[nH]c1C 2356159563 HCFMOFXTAWMPKC-UHFFFAOYSA-N 239.278 2.350 30 50 BEEA O=C1CCCC=C1I 38254226 IPFSJCDRYRZTJU-UHFFFAOYSA-N 222.025 2.058 30 50 BEEA in-vitro CCO/C(=C/C(=O)C(F)(F)F)N1CCCC1 79387604 MTOBIGWRAORKJY-VQHVLOKHSA-N 237.221 2.092 30 50 BEEA COc1cc(F)ccc1C(=O)/C=C/N(C)C 1772715369 CDEJEYPRGWSYHB-VOTSOKGWSA-N 223.247 2.092 30 50 BEEA COC(=O)[C@H](C#N)Cc1ccccc1Cl 56765 UINYMUPWCAHBKX-VIFPVBQESA-N 223.659 2.195 30 50 BEEA C(#Cc1ccccc1)Cn1nnc2ccccc21 319144 ILZAJMWXIYHHBM-UHFFFAOYSA-N 233.274 2.483 30 50 BEEA N#Cc1c(Cl)nc(Cl)nc1Cl 1696557 IAJCAZVXGKGAQK-UHFFFAOYSA-N 208.435 2.308 30 50 BEEA in-vitro CC1(C)OB(c2ccncc2Cl)OC1(C)C 169745948 VUWRRLUCWJCPMF-UHFFFAOYSA-N 239.511 2.034 30 50 BEEA in-vitro CC1(C)CC(O)=CC(=O)[C@]12C=CC(=O)CC2 252494856 OGRLHYUDDFWJKK-CYBMUJFWSA-N 220.268 2.333 30 50 BEEA C=CCN(Cc1cccc(C#N)c1)C(=O)C#CC 801141819 SQNPGFVLHIZWFC-UHFFFAOYSA-N 238.290 2.096 30 50 BEEA Cc1nnn(/N=C/[C@@H]2CC[C@@H]3C[C@@H]3C2)c1C 2325761493 AIZFFDNCPOAWCV-UGQSCUOLSA-N 218.304 2.165 30 50 BEEA N#CCc1nc(-c2cccnc2)cs1 19503541 FAUDLOFDWKFOQO-UHFFFAOYSA-N 201.254 2.271 30 50 BEEA Cc1oc2ccccc2c1/C=N/n1cnnc1 139817795 DLBRAPMTIKIINX-GIDUJCDVSA-N 226.239 2.215 30 50 BEEA C[C@@H]1CC(C)(C)OB(c2ccc(F)cc2)O1 169807966 ARFOLXGRXVAHCE-SECBINFHSA-N 222.068 2.125 30 50 BEEA in-vitro CC1(C)OB(C2(C3CC3)CC(N)C2)OC1(C)C 2325904084 WHGFRUPVZUPCIM-UHFFFAOYSA-N 237.152 2.350 30 50 BEEA C=CCC[C@]1(C)NC(=O)N(c2ccccc2)N1 2294668 ZYTVWZJMOUEEBF-CYBMUJFWSA-N 231.299 2.403 30 50 BEEA CCCOc1ccc([N+](=O)[O-])cc1C#N 2841550 XVTYDHXIKNWYRD-UHFFFAOYSA-N 206.201 2.255 30 50 BEEA Cc1c(C=Cc2ccncc2C#N)cnn1C 1857529678 NQDGSYVTYNBVHQ-UHFFFAOYSA-N 224.267 2.166 30 50 BEEA CN1CCC(Oc2ccc(C#N)cc2)CC1 13613389 WJSCWKSMRWKRDF-UHFFFAOYSA-N 216.284 2.031 30 50 BEEA CCOC(=O)[C@@H]1C[C@H]1B1OC(C)(C)C(C)(C)O1 202434234 AAORUCVESAXSRS-RKDXNWHRSA-N 240.108 2.032 30 50 BEEA CCOC(C#Cc1ccccc1)OCC 388206 DTEGZYXCDQFSBZ-UHFFFAOYSA-N 204.269 2.437 30 50 BEEA N#Cc1ccc(NC[C@@H]2CCCO2)c([N+](=O)[O-])c1 4088249 DLCNGXRVRXMLCA-JTQLQIEISA-N 247.254 2.057 30 50 BEEA CNCC#CCOc1ccc(C)cc1Cl 16624311 PWARHBRPBWXXAW-UHFFFAOYSA-N 223.703 2.250 30 50 BEEA C/C(=N\NC(N)=S)c1c(C)cc(C)cc1C 43761249 GYYCOHYDQOSGBG-GXDHUFHOSA-N 235.356 2.169 30 50 BEEA C#CC[C@@](C)(OC(N)=O)C(Cl)(Cl)Cl 71773086 ASVJAAMGFOVXJV-ZCFIWIBFSA-N 244.505 2.234 30 50 BEEA Cc1ccc([C@H]2CC(=O)C=C(N)C2)s1 100783208 DLVPMJSJGFAGGG-MRVPVSSYSA-N 207.298 2.346 30 50 BEEA CS/C(S)=N\N=C1/CCCCCN1 2597899 RXQXXGTXRWRWGF-UHFFFAOYSA-N 217.363 2.112 30 50 BEEA N#Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 216194655 ZYKBPAQAASAOOZ-BREBYQMCSA-N 240.262 2.097 30 50 BEEA N#CC1(C#N)[C@H]2C=CC=CCC=C[C@@H]2C1(C#N)C#N 254489386 VAGZSGUNFSKNMU-STQMWFEESA-N 246.273 2.372 30 50 BEEA CCCCN/C(=C\C(=O)C(F)(F)F)OCC 79387482 ZCDHVEGSRDUGPR-VQHVLOKHSA-N 239.237 2.385 30 50 BEEA COc1ccc(OCC#CCN2CCCC2)cc1 4985838 MRHRINWJFUIVPK-UHFFFAOYSA-N 245.322 2.173 30 50 BEEA CC1(C)CCCC2=C1C[C@H]1C(=O)N(O)C(=O)[C@@H]1C2 100479802 VCZDSIYBQKXBQV-NXEZZACHSA-N 249.310 2.277 30 50 BEEA Cn1c(C=O)ccc1[C@@H](C#N)c1ccccc1C#N 6219248 UXRGLPSBROLBFD-AWEZNQCLSA-N 249.273 2.365 30 50 BEEA C[C@H]1CCCC[C@@H]1Nc1nccc(C#N)n1 231896048 GHAUMRQROIMNFE-ONGXEEELSA-N 216.288 2.339 30 50 BEEA COC(=O)[C@]1(C)C[C@H](/N=C(/O)OC(C)(C)C)C1 328577989 BBOWAFRNFZDNDA-LYWQIFSTSA-N 243.303 2.057 30 50 BEEA CC1(C)CC[C@H](CNc2ncccc2C#N)O1 302362236 DCZMVPZITLPXSL-LLVKDONJSA-N 231.299 2.323 30 50 BEEA CC(C)(C#N)C[C@@H](O)CN1C[C@H]2CC[C@@H](C2)C1 598599743 QPRLECHQUOTDTL-RWMBFGLXSA-N 236.359 2.019 30 50 BEEA CSc1nc(Cl)c(C#N)c(Cl)n1 2566333 GLOOTGZVAHKTJS-UHFFFAOYSA-N 220.084 2.377 30 50 BEEA in-vitro O=C(/C=C\N1CCc2ccccc21)C(F)F 4052123 IPJDNNOCOZQGQU-VURMDHGXSA-N 223.222 2.397 30 50 BEEA C=C[C@@H](CO)COCc1ccc(OC)cc1 43763467 WSGMBAMLXSORQO-NSHDSACASA-N 222.284 2.006 30 50 BEEA C#CC(CC)(CC)NC(=O)c1c(C)noc1C 1054447 VKHWUJNEOFXHIE-UHFFFAOYSA-N 234.299 2.213 30 50 BEEA COc1ccc(OCC#CCNC(C)(C)C)cc1 2838844 LWZCTGITCKYSHH-UHFFFAOYSA-N 247.338 2.466 30 50 BEEA C=CCNC(=O)c1ccccc1SC 2866383 XNQRDECICOCJQP-UHFFFAOYSA-N 207.298 2.324 30 50 BEEA C#CC(C)(C)NCCC(=O)Nc1cccc(F)c1 888100910 ZLMQHRMLGKSEAS-UHFFFAOYSA-N 248.301 2.156 30 50 BEEA C=C(C)CCC(=O)N[C@@H]1CCOCC12CCC2 2325768141 RKIJHUXNHCJIGV-GFCCVEGCSA-N 237.343 2.418 30 50 BEEA CC(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 3956991 YGIXYAIGWMAGIB-UHFFFAOYSA-N 238.203 2.311 30 50 BEEA in-vitro CC1(C)OB([C@H]2CCC(=O)C2)OC1(C)C 238175872 UGLFXZQPFUVKQB-QMMMGPOBSA-N 210.082 2.202 30 50 BEEA CC(C)(C)C1CCC(=NNC(N)=S)CC1 4366227 DXFQUQBHMFJFDK-UHFFFAOYSA-N 227.377 2.412 30 50 BEEA CN(C)c1ccc([N]N=C2C=CC=C[N+]2=O)cc1 334160651 JLNJAGUDEUATGY-UHFFFAOYSA-N 242.282 2.164 30 50 BEEA CC#CC(=O)N[C@@H](C)Cc1ccc(Cl)s1 1875370054 ZULASFSLRXWLAY-QMMMGPOBSA-N 241.743 2.472 30 50 BEEA C=CCn1c(SC)nc2ccccc2c1=O 292418 ARYNULQMGJRNFT-UHFFFAOYSA-N 232.308 2.304 30 50 BEEA biogenic CNc1oc(-c2ccc(OC)cc2)nc1C#N 467803 VMKWPEQLVYYKTP-UHFFFAOYSA-N 229.239 2.264 30 50 BEEA Cc1ccc(O[C@@H](C)C(=O)/C=C/N(C)C)cc1 1401826 JPRORLRLNDTXLH-VMPCVLLUSA-N 233.311 2.407 30 50 BEEA C=CCNC(=O)COc1c(C)ccc(C)c1C 1775692 UKFQXWVQJTVOKM-UHFFFAOYSA-N 233.311 2.293 30 50 BEEA CC(C)N(CC#C[C@@H](C)O)Cc1ccccc1 2472278 JESMPIWGMKDYSZ-CQSZACIVSA-N 231.339 2.281 30 50 BEEA C=CCN1CCN(c2nc3ccccc3o2)CC1 264282583 IBACAKSZCBODNT-UHFFFAOYSA-N 243.310 2.136 30 50 BEEA N#CCCCCN1C[C@H](CO)Cc2ccccc21 368338476 VDJTYVIYBQOWCA-CYBMUJFWSA-N 244.338 2.351 30 50 BEEA C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C 2039028 ULQMPOIOSDXIGC-UHFFFAOYSA-N 240.299 2.251 30 50 BEEA in-vitro C=CCNC(=O)COc1cc(C)cc(C)c1C 2823269 GWASMUQLLWRMND-UHFFFAOYSA-N 233.311 2.293 30 50 BEEA C(=N/Nc1nc2ccccc2[nH]1)\c1ccccn1 5062103 BSBMFOXNMBUEKA-OQLLNIDSSA-N 237.266 2.404 30 50 BEEA N#CCc1ccc(Br)cc1C(=O)O 95495546 VALHJXKXJMDQTK-UHFFFAOYSA-N 240.056 2.213 30 50 BEEA SCc1nc(CS)nc(-c2ccccc2)n1 331366 YTPAQZGBBMMBNR-UHFFFAOYSA-N 249.364 2.398 30 50 BEEA CO/N=C/c1cc([N+](=O)[O-])ccc1Cl 4050799 LJGMLARXYUJGNH-BJMVGYQFSA-N 214.608 2.229 30 50 BEEA N#Cc1c[nH]c2ncc(Br)cc12 19046171 WDUMYOXRHLWOIR-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA in-vitro C=C(C)COc1cc(C=O)ccc1OC 19512050 XNURPTVOCKGBOJ-UHFFFAOYSA-N 206.241 2.463 30 50 BEEA in-vitro CC1(C)C[C@@H](C=O)N(C(=O)OC(C)(C)C)C1 114814071 YAOIGHGUUSCYRF-VIFPVBQESA-N 227.304 2.221 30 50 BEEA CC#CC(=O)N[C@H](C)Cc1ccc(Cl)s1 1875370053 ZULASFSLRXWLAY-MRVPVSSYSA-N 241.743 2.472 30 50 BEEA CCCCCCCC[n+]1ccc(C(N)=O)cc1 2156588 ALJBHSZQODJPJG-UHFFFAOYSA-O 235.351 2.434 30 50 BEEA C=C(C)CSc1nc2nc(C)cc(C)n2n1 2708636 JDMBHPCOOUYNOT-UHFFFAOYSA-N 234.328 2.409 30 50 BEEA CCC(C)(C)CC(=O)N=c1cc[nH]cc1C#N 330928569 LSGLBKZHNLOWLY-UHFFFAOYSA-N 231.299 2.140 30 50 BEEA N/C(=N/O)[C@@H]1CCCc2c1[nH]c1ccccc21 12360258 QNJBUGJLMUDEEU-SNVBAGLBSA-N 229.283 2.334 30 50 BEEA CC1(C)OB(c2cncc(C3CC3)c2)OC1(C)C 169968978 ZEPYWCGUQASUDO-UHFFFAOYSA-N 245.131 2.258 30 50 BEEA in-vitro CC(=O)N(C)OC(=O)Nc1cccc(Cl)c1 1232421 UDFTXHDSCXGQCN-UHFFFAOYSA-N 242.662 2.282 30 50 BEEA N#Cc1cccc(-c2ccc(C=O)cn2)c1 2527539 FEFGZXNIJXVUIN-UHFFFAOYSA-N 208.220 2.433 30 50 BEEA Cc1cs/c(=N\N=C\c2ccccc2O)[nH]1 3921213 XEAQSSVBPABTJJ-WUXMJOGZSA-N 233.296 2.025 30 50 BEEA C=CCNCc1cccc(OC)c1OCC 6703227 NFQBOSRJVNJTFD-UHFFFAOYSA-N 221.300 2.370 30 50 BEEA C/C(Cc1nc(-c2ccccc2)no1)=N\O 71773131 DXBSIPKNZJZGGK-MDWZMJQESA-N 217.228 2.129 30 50 BEEA C=CCc1ccccc1OCCNCCOC 3003255 DKFQHYUQROCTKP-UHFFFAOYSA-N 235.327 2.030 30 50 BEEA COc1ccc(/C=C2\C(=O)ON=C2C)cc1 4557259 BDRUBILCCDSZIW-XFFZJAGNSA-N 217.224 2.011 30 50 BEEA Cc1cccc(/C(O)=N/[C@H](C)c2nc(C)no2)n1 330401463 UBMWMICRFIBBPU-MRVPVSSYSA-N 246.270 2.147 30 50 BEEA C=CCOC(=O)CCCCC(=O)OCC=C 1577286 FPODCVUTIPDRTE-UHFFFAOYSA-N 226.272 2.005 30 50 BEEA in-vitro N#C[C@@H]1CCC[C@H]2OC[C@@H](c3ccccc3)N12 19418794 GQHMNZGZXHZLEN-MELADBBJSA-N 228.295 2.462 30 50 BEEA in-vitro N#C[C@H]1C[C@H]2C[C@H]1N(Cc1ccccc1)C2 138739815 HOUVLOCPFWAEHZ-BFHYXJOUSA-N 212.296 2.421 30 50 BEEA CC1(C)OB(c2ccc3ncoc3c2)OC1(C)C 204956676 GFKZCRRRPMENIV-UHFFFAOYSA-N 245.087 2.127 30 50 BEEA CN(C)c1ccc([C@H](C#N)c2ccccc2)nn1 1401097 GWTNXVVXWAWFKQ-GFCCVEGCSA-N 238.294 2.198 30 50 BEEA Cc1c(C#N)c(-c2ccccc2)cc[n+]1[O-] 39108912 WZYKNGMNRGMOQW-UHFFFAOYSA-N 210.236 2.167 30 50 BEEA [N-]=[N+]=N/C(=N/O)c1ccc([N+](=O)[O-])cc1 212119722 PDXMNVSJZOTCEZ-JXMROGBWSA-N 207.149 2.041 30 50 BEEA COc1ccc(/N=C2\NC[C@H](C)S2)cc1 194621 QKRSEPBFXYHLIO-QMMMGPOBSA-N 222.313 2.408 30 50 BEEA Cc1cc(C)cc(N/C(S)=N\CCCO)c1 17744405 WKEYLKDDCIMOFB-UHFFFAOYSA-N 238.356 2.384 30 50 BEEA CC(C)(C)OC(=O)N1C[C@H]2CCC[C@H]1[C@H]2C=O 584880380 USCRSHWOWXQVSW-VWYCJHECSA-N 239.315 2.221 30 50 BEEA CN(C)CCn1c(C#N)cc2ccccc21 129803 KBHQHJOIEBMZOA-UHFFFAOYSA-N 213.284 2.075 30 50 BEEA N#CCC(=O)N1CCC(Cc2ccccc2)CC1 1471450 ZCRMYTZFCMQXHR-UHFFFAOYSA-N 242.322 2.381 30 50 BEEA OCC/N=C/c1ccc(Cl)cc1Cl 2166017 YQWVYFHRUQGZFA-WUXMJOGZSA-N 218.083 2.405 30 50 BEEA N#Cc1n[nH]nc1-c1c(F)cccc1Cl 5323090 NAFZWDIEWCHGLA-UHFFFAOYSA-N 222.610 2.136 30 50 BEEA C[C@@H]1CCCN2/C(=N/Cc3ccccc3)NC[C@H]12 1776006244 QGUANGIWOIULGI-TZMCWYRMSA-N 243.354 2.246 30 50 BEEA N#Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1 5394751 NVYLIFFJNJWOSE-UHFFFAOYSA-N 231.255 2.457 30 50 BEEA in-vitro CN(CCC[C@@H]1CO1)C(=O)OC(C)(C)C 137692943 DNACUGFUHHLHTJ-SECBINFHSA-N 215.293 2.032 30 50 BEEA C[C@H]1CN/C(=N\Cc2ccccc2)S1 4785783 TUSOLQRZIXORLP-VIFPVBQESA-N 206.314 2.268 30 50 BEEA C=C[C@@H](C)NC(=O)N1CCSCC[C@H]1C 170611379 FWOFKCQUOFEAEU-NXEZZACHSA-N 228.361 2.098 30 50 BEEA C[C@@H](CCN1CC(O)(CC#N)C1)c1ccccc1 194754657 KEQQZLZOLNMRFW-ZDUSSCGKSA-N 244.338 2.141 30 50 BEEA CC1(C)OB(C[C@@H]2CCCC2=O)OC1(C)C 196759312 RDHUDWTZJNHYMH-VIFPVBQESA-N 224.109 2.448 30 50 BEEA in-vitro C=C(C)C[C@H](C)C(=O)Nc1cnc2nccn2c1 585127854 LFKJLMIWNQBEOY-JTQLQIEISA-N 244.298 2.270 30 50 BEEA Cc1ccccc1C1(C=O)CCOCC1 12359750 WGMPSEDATHMTNT-UHFFFAOYSA-N 204.269 2.242 30 50 BEEA COc1cc([C@@H](C#N)CC#N)cc(OC)c1OC 398623 AUPWVJCFNZPIAG-SECBINFHSA-N 246.266 2.233 30 50 BEEA O=C1/C=C\C(=O)CCc2ccc(cc2)CC1 3124716 UGZKMDMCLIFIIT-KTKRTIGZSA-N 214.264 2.260 30 50 BEEA C=CCNCCOc1ccc(OCC)cc1 3461833 MTFPABADWWPYSR-UHFFFAOYSA-N 221.300 2.240 30 50 BEEA Cc1cc(C(=O)Nc2ccc(C#N)cc2)on1 5006642 UIYPGZBBMBMCAU-UHFFFAOYSA-N 227.223 2.107 30 50 BEEA COC(=O)[C@]12CC=CCCC1=CC(=O)CC2 45028094 XRFWIQDOPLUSBA-ZDUSSCGKSA-N 220.268 2.175 30 50 BEEA CS/C(=N\c1ccccc1)NN(C)C 96027313 CEOYJWGRWXQBPW-UHFFFAOYSA-N 209.318 2.103 30 50 BEEA CC1(C)OB(c2cccc3cc[nH]c23)OC1(C)C 169747373 QAXZRSICOHKXML-UHFFFAOYSA-N 243.115 2.467 30 50 BEEA in-vitro CC1(C)OB(c2ccc3oncc3c2)OC1(C)C 196661629 ODSQMJSTZMKVEO-UHFFFAOYSA-N 245.087 2.127 30 50 BEEA Cc1ccccc1C1CCN(C(=O)[C@H]2CO2)CC1 1875372832 NGLRLUTYGFBERM-CQSZACIVSA-N 245.322 2.100 30 50 BEEA CC(C)(C)OC(=O)NC1(C=O)CCCC1 2541437 PJHYKFQYQMRNJR-UHFFFAOYSA-N 213.277 2.023 30 50 BEEA N#CCCn1cc(CO)c(-c2ccc(F)cc2)n1 2597468 MTXROQZDWLEVOD-UHFFFAOYSA-N 245.257 2.095 30 50 BEEA OCC#Cc1ccc(-c2cccnc2)s1 4347585 OIZOYJMPYAEWAK-UHFFFAOYSA-N 215.277 2.154 30 50 BEEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1C 25627291 AZDZMWJRBQABPZ-QMMMGPOBSA-N 249.310 2.070 30 50 BEEA C/C(=N\O)c1ccc(-n2ccnc2)cc1 5177836 XHUOZYQEOZTAJF-UKTHLTGXSA-N 201.229 2.071 30 50 BEEA in-vitro Cc1cc(F)c(F)cc1OC[C@@H]1CO1 306528461 BLYVQQVOCJMYJF-ZETCQYMHSA-N 200.184 2.051 30 50 BEEA CC#CCn1ccc2ccc(OC)cc2c1=O 166043585 LZNWKKOJTIJQFN-UHFFFAOYSA-N 227.263 2.033 30 50 BEEA CCC(=O)N1CCc2ccccc2[C@H]1C#N 477291 LGQXFHDNYCTHHE-GFCCVEGCSA-N 214.268 2.046 30 50 BEEA COC1=C2CCCC(=O)[C@@]2(C)CCC1=O 4825946 MUIPIPQBYMOXLT-LBPRGKRZSA-N 208.257 2.009 30 50 BEEA NNC(=S)S[C@@H]1CCCCCC/C1=N\O 5374673 GZBILGYRNSBUNV-LQGZHCLWSA-N 247.389 2.021 30 50 BEEA CCOc1nc2c(cc1C#N)COC(C)(C)C2 6715894 OFVAVEBFFNTAME-UHFFFAOYSA-N 232.283 2.203 30 50 BEEA N#C[C@H](c1cccc(Cl)c1)N1CCOCC1 19934406 FKXWOQFYOLHSJG-GFCCVEGCSA-N 236.702 2.237 30 50 BEEA CN(C)c1ccccc1B1OC(C)(C)C(C)(C)O1 169839537 MHFTXKKNHASNEZ-UHFFFAOYSA-N 247.147 2.052 30 50 BEEA in-vitro N#CCOC(=O)c1ccc(-n2cccc2)cc1 4050967 FQRPMCADPCYWTN-UHFFFAOYSA-N 226.235 2.158 30 50 BEEA C[Si]1(C)[C@H]2C=C[C@H]1[C@@H]1C(O)=CC(=O)[C@H]12 216469532 UOOHSFIIOQAOJZ-NAKRPEOUSA-N 206.317 2.276 30 50 BEEA C=C[C@@H]1CCCCN1C(=O)[C@@H]1CC1(F)F 336258705 QERAOWDSTVCIRE-BDAKNGLRSA-N 215.243 2.209 30 50 BEEA C#Cc1ccc(CN[C@@H](C)[C@@H]2CCOC2)cc1 585079556 YCGABWSJSUBJRD-SWLSCSKDSA-N 229.323 2.183 30 50 BEEA C=C(C)C(=O)OCC[C@@H](C)OC(=O)C(=C)C 2003768 VDYWHVQKENANGY-SNVBAGLBSA-N 226.272 2.004 30 50 BEEA in-vitro C=CCn1c(=S)[nH]c2ccccc2c1=O 347329 SJUBWTIKDYWHEB-UHFFFAOYSA-N 218.281 2.245 30 50 BEEA in-vitro N#CCC(=O)Nc1ccc(F)cc1Cl 4966293 ADNIXAHGIPJFNZ-UHFFFAOYSA-N 212.611 2.331 30 50 BEEA CC1(C)OB(c2cccc(Cl)n2)OC1(C)C 169745929 CROJXBLQCOIOBI-UHFFFAOYSA-N 239.511 2.034 30 50 BEEA in-vitro C=C(C)CN(CC)C(O)=Nc1ccnnc1C 331176050 PSGWBJAMDYWDSH-UHFFFAOYSA-N 234.303 2.229 30 50 BEEA Cn1cnc(-c2ccc(C(C)(C)C#N)cc2)n1 426510883 RRXGOMGWRGAMML-UHFFFAOYSA-N 226.283 2.283 30 50 BEEA O=C1NC(c2ccccc2)=C(c2ccccc2)C1=O 4725601 LOHZJEYURJJPLG-UHFFFAOYSA-N 249.269 2.254 30 50 BEEA COC(=O)c1ccccc1-c1cc(C#N)ccn1 32511619 RYVNUZKTKXTPSE-UHFFFAOYSA-N 238.246 2.407 30 50 BEEA COc1ccc2nccc(OCC#N)c2c1 40227514 UFXFHUYJPKNNNC-UHFFFAOYSA-N 214.224 2.146 30 50 BEEA CCOC(=O)C[C@H](C#N)c1ccc(OC)cc1 41260388 WDIVNWWDHNBCAR-LLVKDONJSA-N 233.267 2.256 30 50 BEEA C#CCCCCOC(=O)c1c(C)noc1C 170611804 SPYRWBSKSKIUPS-UHFFFAOYSA-N 221.256 2.252 30 50 BEEA CC#CC(=O)N(C)[C@H]1C[C@H]1c1ccccc1 1875363264 QIZDDQBVJBVIAJ-STQMWFEESA-N 213.280 2.024 30 50 BEEA CCOC(=O)[C@]1(C)O[C@H]1c1ccc(C)cc1 1677804 MHZDYSAIPCCUNT-WCQYABFASA-N 220.268 2.388 30 50 BEEA C=C[C@H]1CCCCN1C(=O)[C@H]1CC1(F)F 336258706 QERAOWDSTVCIRE-DTWKUNHWSA-N 215.243 2.209 30 50 BEEA Cc1ccc(I)cc1C#N 39651 QPGQEWLZKVSLPK-UHFFFAOYSA-N 243.047 2.471 30 50 BEEA CN(C)/C=N/C(=S)Nc1ccc(F)cc1 3028809 YOHRXWUDWAXXHB-KPKJPENVSA-N 225.292 2.112 30 50 BEEA C=CCOc1ccccc1OCCNCC 6702401 BTFBPGALYLIUKL-UHFFFAOYSA-N 221.300 2.240 30 50 BEEA O=C(/C=C/c1cccnc1)c1cccnc1 25663844 KXLMRYRHYQJMHE-AATRIKPKSA-N 210.236 2.373 30 50 BEEA N#Cc1cccc(CN2CCC(F)(F)C2)c1 313338994 PNSALDFWUILGHU-UHFFFAOYSA-N 222.238 2.399 30 50 BEEA N#CCC(=O)NC[C@@H]1C[C@H]1C1CCCCC1 408166413 YGKORAVOCGLFOM-RYUDHWBXSA-N 220.316 2.233 30 50 BEEA CC#CC(=O)N[C@H](C)c1ccc2ncsc2c1 801201878 PDJIIMDEBGUXCF-SECBINFHSA-N 244.319 2.497 30 50 BEEA COc1ccc(OC[C@@H]2CO2)cc1C(F)(F)F 1857780156 ORKXONGVPXHTOA-MRVPVSSYSA-N 248.200 2.492 30 50 BEEA CC#CC(=O)N[C@@H]1c2cc(F)ccc2C[C@@H]1C 1875363272 RCOAVSKJIFYBRN-XPTSAGLGSA-N 231.270 2.199 30 50 BEEA N#Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 56709 BQCWLXXZTCLGSZ-UHFFFAOYSA-N 216.118 2.485 30 50 BEEA in-vitro C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F 1666901 RBPHBIMHZSTIDT-UWTATZPHSA-N 214.080 2.200 30 50 BEEA in-vitro N#C[C@@H](c1c[nH]c2ccccc12)N1CCOCC1 19797954 NTHGJKXLKFTSCN-AWEZNQCLSA-N 241.294 2.065 30 50 BEEA CCOc1ccc2c(c1)OCC(C(C)=O)=C2 675064338 YELHUWPGCXCFNN-UHFFFAOYSA-N 218.252 2.450 30 50 BEEA O=C(O)C=CC(F)(C(F)(F)F)C(F)(F)F 1857795556 PRHNILJSRYVRAY-UHFFFAOYSA-N 240.074 2.460 30 50 BEEA C[C@@H](C#N)n1cc(-c2cccc3nonc23)cn1 1875332369 YIVYDMHCLWCHJY-QMMMGPOBSA-N 239.238 2.171 30 50 BEEA OCC#CCSc1cccc2cccnc12 2481487 QELCDUSDUXIMIC-UHFFFAOYSA-N 229.304 2.323 30 50 BEEA N#Cc1c(F)cccc1Br 4290584 IELGUZKHALDFOO-UHFFFAOYSA-N 200.010 2.460 30 50 BEEA in-vitro CC#CC(=O)N[C@H]1CCCC[C@H]1P(C)(C)=O 1875376780 IDIQVVDSFCUSIY-WDEREUQCSA-N 241.271 2.060 30 50 BEEA COc1cc(/C=N/O)cc(Cl)c1OC 13111952 BCUGMLNKGHDQES-VZUCSPMQSA-N 215.636 2.165 30 50 BEEA CN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1 100463612 FDEWLYYIZFPGCV-UHFFFAOYSA-N 237.258 2.335 30 50 BEEA CN(C)C=Nc1nc(=S)ss1 382642876 YRDSDHFBUHFDPG-UHFFFAOYSA-N 205.333 2.155 30 50 BEEA c1ccc(CN=C2NCC3(CCCC3)CN2)cc1 1775997340 BWQPCJZNOISAFQ-UHFFFAOYSA-N 243.354 2.296 30 50 BEEA C#CCSc1nnc(-c2ccccc2)o1 2371049 PHUFAPCLRVQXFH-UHFFFAOYSA-N 216.265 2.462 30 50 BEEA C#CCn1c([C@H](O)CC)nc2ccccc21 7548233 XABHRJVTLICKJH-GFCCVEGCSA-N 214.268 2.113 30 50 BEEA COc1ccc(CC[C@@]2(C)O[C@H]2C#N)cc1 309499757 MPEJSGOLZMVVEP-QWHCGFSZSA-N 217.268 2.309 30 50 BEEA C=CCC[C@@](C)(C#CCN1CCCC1)OC(C)=O 5383279 VYBBLKOOGMOBMF-HNNXBMFYSA-N 249.354 2.374 30 50 BEEA N#Cc1ccnc(NC2CCCCCC2)n1 231896629 SYPYVFWDZVNPEM-UHFFFAOYSA-N 216.288 2.483 30 50 BEEA N#Cc1cccnc1N1CCC[C@H]1c1ncc[nH]1 374783466 QVYAJZLPRVZJSR-NSHDSACASA-N 239.282 2.018 30 50 BEEA CC(C)(C)OC(=O)N1CCC[C@H](S)C1 71257494 NVDQWJTWJOLALV-QMMMGPOBSA-N 217.334 2.316 30 50 BEEA in-vitro CC1(C)[C@H]2C[C@@H]3OB([C@H]4CCCN4)O[C@]3(C)[C@@H]1C2 169974814 QWXSWNPNLGZAGQ-YGEZULPYSA-N 249.163 2.006 30 50 BEEA O=[N+]([O-])c1ccc(N/N=C/c2cccnc2)cc1 4416387 TUBWURJHWJLTBN-NTEUORMPSA-N 242.238 2.436 30 50 BEEA C/C(=N\Nc1ccccc1)c1nonc1C 4955432 GOPPWXDBENRDDS-XYOKQWHBSA-N 216.244 2.214 30 50 BEEA N#Cc1ccccc1OCC(F)(F)F 12398532 OESUQEWLLMDSDL-UHFFFAOYSA-N 201.147 2.499 30 50 BEEA Cc1ccc(-c2ccc(C#N)c(=O)[nH]2)cc1 16311120 DEKBJBAVSQJONX-UHFFFAOYSA-N 210.236 2.222 30 50 BEEA Cc1cc(C#N)c(N(C)CCC(C)(C)O)nc1C 670437782 PDUGJROBMLVOGS-UHFFFAOYSA-N 247.342 2.167 30 50 BEEA COc1cc(C)c(OC[C@H]2CO2)c(C)c1 1875378407 CMKVYMDMQABSAE-LLVKDONJSA-N 208.257 2.090 30 50 BEEA CC1=C(NCc2ccccc2)CCC1=O 287527 MYVKLJJOLIZSTA-UHFFFAOYSA-N 201.269 2.413 30 50 BEEA CCN(CC)CC/N=C/c1ccccc1 114362022 KNXHVZBUZZDYDF-WYMLVPIESA-N 204.317 2.447 30 50 BEEA N#Cc1cccc(C(=O)O)c1Br 208378683 SDJYDHGPLAGKHH-UHFFFAOYSA-N 226.029 2.019 30 50 BEEA in-vitro COC(=O)c1cc(C#N)ccc1Br 15022235 SILKGSBMCDUFGF-UHFFFAOYSA-N 240.056 2.107 30 50 BEEA in-vitro COc1ccc(OC[C@H]2CO2)cc1C(F)(F)F 1857780157 ORKXONGVPXHTOA-QMMMGPOBSA-N 248.200 2.492 30 50 BEEA CC#CC(=O)N(C)[C@@H](C)CCc1ccc(O)cc1 1875370428 OHLINSOIDYHXOM-LBPRGKRZSA-N 245.322 2.195 30 50 BEEA N#CCSc1nc2ccc(N)cc2s1 2154464 HKRYWEWCGOQQBH-UHFFFAOYSA-N 221.310 2.494 30 50 BEEA COC(=O)/C(O)=C/C(=O)c1ccc(Cl)cc1 100010460 JOYIRCGKJZOYBM-POHAHGRESA-N 240.642 2.138 30 50 BEEA CC(=O)[C@@H](C#N)C(=O)c1c(C)[nH]c2ccccc12 121103509 INBIDRKOHWHNJQ-LLVKDONJSA-N 240.262 2.388 30 50 BEEA CCC(CC)[C@@H](O)CNc1nc(C)ccc1C#N 161403570 OIFAQDCECVKCGO-ZDUSSCGKSA-N 247.342 2.471 30 50 BEEA N#Cc1cc(Br)cc2c1OCO2 258605843 YUOLLAIJCMQZTC-UHFFFAOYSA-N 226.029 2.049 30 50 BEEA N#Cc1cccnc1N1CC(CC(F)F)C1 335592402 USNULAZICNNFOZ-UHFFFAOYSA-N 223.226 2.045 30 50 BEEA CNC(=S)N/N=C(\C)[C@H]1C[C@H]1c1ccccc1 585145959 MPFAMRZYBGTGLZ-BGAHDCEISA-N 247.367 2.260 30 50 BEEA N#CCc1cccc(OC[C@@H]2C[N@@]2C2CCC2)c1 1875381065 IXSBDQXNFPQGDR-YOEHRIQHSA-N 242.322 2.368 30 50 BEEA C[C@@H]1C=CC=C[C@H]2C[C@H]1C(C#N)(C#N)C2(C#N)C#N 216382575 DOCDVFWWPJEXAC-FRRDWIJNSA-N 248.289 2.452 30 50 BEEA CC#CC(=O)N1Cc2ccccc2C(F)(F)C1 801175648 VMEQBDVUWWQQGT-UHFFFAOYSA-N 235.233 2.144 30 50 BEEA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@H](C=O)C2 1857785983 GHRFQWRATSDVQU-AXFHLTTASA-N 239.315 2.221 30 50 BEEA CC(C)Cc1nc(C#N)c(NC2CC2)o1 1857799602 NLPCEKGJXFIINB-UHFFFAOYSA-N 205.261 2.319 30 50 BEEA CC#CC(=O)N[C@@H](C)Cc1ccccc1SC 1875367806 OIJLFEYQWARKBT-NSHDSACASA-N 247.363 2.479 30 50 BEEA N#Cc1ccc(NC(=O)C2CCC2)cc1 151615 SWUKTBKBZCWFFA-UHFFFAOYSA-N 200.241 2.297 30 50 BEEA O/N=C/c1cc(Br)cs1 100207202 PKYPVSRCCJULBD-FARCUNLSSA-N 206.064 2.319 30 50 BEEA in-vitro C=CCCC(=O)N1CCC(F)(F)[C@H](C)C1 290964317 QFTDYDLLPMWFFX-SECBINFHSA-N 217.259 2.456 30 50 BEEA C=CCC[C@H](O)CN[C@H]1CCCC[C@@H]1C 195567051 UCHFAPPOLLSUKR-AVGNSLFASA-N 211.349 2.482 30 50 BEEA CC#CC(=O)NC[C@@H]1C[C@H]1Cc1ccccc1 1124043458 FJWHTRGMBPRGQX-KGLIPLIRSA-N 227.307 2.005 30 50 BEEA C=CC(=O)N[C@H]1C[C@H]2C[C@@H](C1=C)C2(C)C 1775997719 KLBGTMFHELHXIL-VWYCJHECSA-N 205.301 2.279 30 50 BEEA CC1(CNc2cc[nH]c(=N)c2C#N)C[C@H]2C[C@@H]2C1 2325775447 LZYJNTSNUOPLCP-NXEZZACHSA-N 242.326 2.214 30 50 BEEA CC(C)[C@H](C#N)NC(=O)[C@H](C)c1ccccc1 228860495 MURFRUREQUBCAB-YPMHNXCESA-N 230.311 2.454 30 50 BEEA C=C/C(O)=N/C1(c2nnc3n2CCCC3)CCC1 328597445 HIHSEFNLMNNKOZ-UHFFFAOYSA-N 246.314 2.136 30 50 BEEA Cc1cc(C(=O)Nc2ccc(CC#N)cc2)n[nH]1 336335338 FORIYWGZKXIVQV-UHFFFAOYSA-N 240.266 2.037 30 50 BEEA C=CCn1cc(CN2C[C@H]3CC[C@H](C3)C2)cn1 820505331 PSKIPYNPYBCVRO-BETUJISGSA-N 231.343 2.301 30 50 BEEA CCCCCCCC[C@H](O)C(=O)OC 2575036 HHHKXSXAGVRUSM-JTQLQIEISA-N 202.294 2.271 30 50 BEEA Cc1ccc(S(=O)(=O)OCCCF)cc1 6522639 PYCKJIAEKJWSKM-UHFFFAOYSA-N 232.276 2.060 30 50 BEEA Nc1ccc([N+](=O)[O-])cc1NC1=CC(=O)CCC1 15782780 YJRONFSEJIWTSP-UHFFFAOYSA-N 247.254 2.226 30 50 BEEA CN(C)c1cc(Br)ccc1C#N 85477083 PCXINOFREHRZRL-UHFFFAOYSA-N 225.089 2.387 30 50 BEEA in-vitro C1=CC[C@]23C[C@]45CC=CC[C@@]4(C[C@]2(C1)O3)O5 104307056 AEKSTLCIOZJRSY-XDQVBPFNSA-N 216.280 2.496 30 50 BEEA CCSC[C@@H](C)N(C)C(=O)CCCC#N 253427705 BYNLRNMNKVRGDF-SNVBAGLBSA-N 228.361 2.280 30 50 BEEA CCCCCCCN1CCC[C@H](C(N)=O)C1 2160135 BGQZAHIRBZUDOL-LBPRGKRZSA-N 226.364 2.154 30 50 BEEA O=C1C=CC(=O)[C@@H]2[C@H]3C[C@@H](C4=C3[C@H]3CC[C@H]4C3)[C@@H]12 104292364 VXFNOXTVNSOZTN-QRFWGAKNSA-N 240.302 2.303 30 50 BEEA N#Cc1cc(Br)c(Cl)cn1 238510288 KKIODOZFQRPYFT-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA in-vitro C[C@@]1(C#N)CCCN(C(=O)Cc2ccsc2)C1 612245566 PJGQRPQQJQZERJ-ZDUSSCGKSA-N 248.351 2.443 30 50 BEEA C/C(=C\C(=O)c1ccc(C)cc1)N1CCOCC1 305525 ORMJRHNONYLETA-ACCUITESSA-N 245.322 2.414 30 50 BEEA Cc1nn(-c2ccc(Cl)cc2)c(N)c1C#N 14985519 CSGUNONDPWAJAJ-UHFFFAOYSA-N 232.674 2.288 30 50 BEEA in-vitro C#C[Si](C)(c1ccccc1)c1ccccc1 170155179 XSXNZQAPLNNSCP-UHFFFAOYSA-N 222.363 2.052 30 50 BEEA CN/C(N)=N/CC(C)(C)c1ccc(Cl)cc1 253416639 WDEMACLWODRJOH-UHFFFAOYSA-N 239.750 2.152 30 50 BEEA C[Si]1(C)[C@H]2C=C[C@H]1[C@H]1C(O)=CC(=O)[C@@H]21 257358453 UOOHSFIIOQAOJZ-MMWGEVLESA-N 206.317 2.276 30 50 BEEA N#Cc1ccc(CN2CCC[C@H]2CF)o1 293953277 IVHBFZKMUKYSSR-VIFPVBQESA-N 208.236 2.085 30 50 BEEA C=CCN(C(=O)c1oncc1CC)C1CC1 1615547574 LAEHLMPOCYINHI-UHFFFAOYSA-N 220.272 2.028 30 50 BEEA C/C(=N\c1ccc2cn[nH]c2c1)N(C)C 12336434 TYSYDVONXHQGKX-MDWZMJQESA-N 202.261 2.174 30 50 BEEA Fc1cccc2cc(OC[C@@H]3CO3)cnc12 1875379748 WDAQPVHPYDHHEI-SNVBAGLBSA-N 219.215 2.152 30 50 BEEA N/C(COc1ccc(Cl)cc1Cl)=N/O 15924239 BTOTVAISQCMDLO-UHFFFAOYSA-N 235.070 2.119 30 50 BEEA CCOC(=O)c1cc2ccc(C#N)cc2[nH]1 2534109 IUCDNWPSPSMAPS-UHFFFAOYSA-N 214.224 2.216 30 50 BEEA in-vitro O=C([C@@H]1CO1)N1CCC[C@@H]1CCc1ccccc1 1875373260 XBKUYKBKIWSDKC-KGLIPLIRSA-N 245.322 2.009 30 50 BEEA COc1cc(OC(F)(F)F)ccc1C#N 2528351 RXVJXCQLCABJGS-UHFFFAOYSA-N 217.146 2.465 30 50 BEEA O=C(O)CCCC[C@@H](S)CCS 3869601 IZFHEQBZOYJLPK-SSDOTTSWSA-N 208.348 2.250 30 50 BEEA endogenous,in-man C#CCNC(C)(C)COCc1ccccc1 253393568 LGLVDADATZHCRO-UHFFFAOYSA-N 217.312 2.205 30 50 BEEA C=C(C)C[C@H](C)C(=O)Nc1nc(CC)no1 295602711 NBDANOGBCMQCAK-QMMMGPOBSA-N 223.276 2.173 30 50 BEEA Cn1nccc1-c1cc(F)ccc1OC[C@H]1CO1 1875379876 YRKNEPCKLBIBLT-SNVBAGLBSA-N 248.257 2.004 30 50 BEEA IC#Cc1ccccc1 1755987 VOHWEKIUKSUIDT-UHFFFAOYSA-N 228.032 2.431 30 50 BEEA C[C@H](O)C#Cc1ncc(C(F)(F)F)cc1Cl 12336369 KJCIABAWPAIOIT-LURJTMIESA-N 249.619 2.486 30 50 BEEA C#Cc1cncc(C(=O)N(CC2CC2)C2CC2)c1 2325728940 WHQPVVNNZLWBHL-UHFFFAOYSA-N 240.306 2.078 30 50 BEEA N#C[C@@]1(Cl)CCN(Cc2ccccc2)C1 252478873 AWMXSHLAWFWXIA-LBPRGKRZSA-N 220.703 2.393 30 50 BEEA C[C@@H]1[C@@H](N)CCN1c1cc(Cl)ccc1C#N 261563408 BVAKYKWIOZWPCB-KCJUWKMLSA-N 235.718 2.138 30 50 BEEA CC(C)(C)OC(=O)N1CC[C@H](C=O)C1(C)C 1857781665 SASFHLUUJPVBDS-SECBINFHSA-N 227.304 2.221 30 50 BEEA Oc1c(/C=N/n2cnnc2)ccc2ccccc12 295961 IHSUCLMPIZDMBY-FRKPEAEDSA-N 238.250 2.019 30 50 BEEA CC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccc(F)cc1 1404006 SIRASIFDDHQDAO-GFCCVEGCSA-N 247.269 2.292 30 50 BEEA C#CCNC(=O)C1(c2ccccc2)CCCC1 2512592 ZNXPESVQYMWMDS-UHFFFAOYSA-N 227.307 2.248 30 50 BEEA CC(C)(C)OC(=O)N1CCC[C@@H](CC=O)C1 15446503 IOZGGOSCHPGERX-JTQLQIEISA-N 227.304 2.223 30 50 BEEA in-vitro O=CCC1[C@@H]2C[C@@H]3C(CC=O)[C@H]4C[C@@H]1[C@H]1[C@H]2[C@H]3[C@@H]14 257358069 RLDFTJFVTSJFSL-ROZQUSHISA-N 244.334 2.175 30 50 BEEA C=CCC1(CNC(=O)CC#N)CCCC1 456481686 CFEFZRMOFIRVTL-UHFFFAOYSA-N 206.289 2.153 30 50 BEEA CC#CC[C@@H](CO)NCc1ccc(Cl)s1 585116595 BYFMWDMOLDYOPI-VIFPVBQESA-N 243.759 2.265 30 50 BEEA CCOc1ccccc1/C=N\n1c(C)nnc1C 46678 UGDTUUVWQREVAC-ZROIWOOFSA-N 244.298 2.176 30 50 BEEA COc1cccc([C@@H](C#N)N2CCCCC2)c1O 20294020 QXMYSEITVKCXRB-GFCCVEGCSA-N 246.310 2.451 30 50 BEEA C=CCCCN1CCC[C@H](C(=O)OCC)C1 35287505 VQQQGEOEVKXBTD-LBPRGKRZSA-N 225.332 2.228 30 50 BEEA in-vitro C=CC[C@H](O)[C@@](O)(CC=C)c1ccccc1 43198580 FGWYVQQNEZMLOY-UONOGXRCSA-N 218.296 2.387 30 50 BEEA CC1(C)OB(c2ccc(F)c(F)c2)OC1(C)C 169978473 VJTCPZZOSKBSCP-UHFFFAOYSA-N 240.058 2.264 30 50 BEEA in-vitro C=C(C)C[C@H](NC(=O)c1ccccc1C)C(=O)O 630316759 HLMUYFFUBCUQMJ-LBPRGKRZSA-N 247.294 2.144 30 50 BEEA C#CCSc1nc(C)c2c(n1)CCCC2 4124858 GQFVIXAOYMBYAO-UHFFFAOYSA-N 218.325 2.389 30 50 BEEA C=CCNC(=O)[C@H](C)Oc1ccc(Cl)cc1 12380653 HSLMBUYICRITCV-VIFPVBQESA-N 239.702 2.410 30 50 BEEA N#Cc1cc(C(=O)O)ccc1Br 71624343 HUFXHLPIISLHKJ-UHFFFAOYSA-N 226.029 2.019 30 50 BEEA in-vitro CCCC(=O)C1=C(NC)CC(C)(C)CC1=O 100660262 JIQMZZFJIHBPPB-UHFFFAOYSA-N 223.316 2.218 30 50 BEEA biogenic C=CCN(C)C(=O)Nc1cnn(CC(C)C)c1 157513576 ZFWVATPKPSRRGZ-UHFFFAOYSA-N 236.319 2.189 30 50 BEEA C[C@H]1CN([C@H](C#N)c2ccc(F)cc2)CCO1 238937037 SWVKWQQXMYMFBB-GXFFZTMASA-N 234.274 2.111 30 50 BEEA ON=Cc1ccccc1Br 254756957 PSIRFUPZHPEKAE-UHFFFAOYSA-N 200.035 2.257 30 50 BEEA COc1ccc(C2=C(CC(=O)O)C(=O)CC2)cc1 54521 XGKNYGMRWBZRGZ-UHFFFAOYSA-N 246.262 2.286 30 50 BEEA CC(C)(C=O)C1=CC(=O)c2ccccc2C1=O 217011 RBXCNNSCGNJMLF-UHFFFAOYSA-N 228.247 2.217 30 50 BEEA biogenic CCOC(=O)c1[nH]c(C)c(/C(C)=N/O)c1C 18275888 GVTLKBLWKJUIQO-MDWZMJQESA-N 224.260 2.006 30 50 BEEA O=C(O)/C=C\C(=O)c1ccc(Cl)cc1 31879828 VQVQEUFKSRHRCT-WAYWQWQTSA-N 210.616 2.164 30 50 BEEA O=CCCC1OCc2ccccc2CO1 43199160 DFRZDPXRPQODQS-UHFFFAOYSA-N 206.241 2.039 30 50 BEEA CC(=O)Nc1c(C#N)c(C(C)(C)C)cn1C 51849 HABCFNMWUZLDHU-UHFFFAOYSA-N 219.288 2.153 30 50 BEEA OC(/C=C/c1cccs1)=N\c1ncn[nH]1 2749196 MDFWEFKGRHCWPJ-ONEGZZNKSA-N 220.257 2.168 30 50 BEEA N#Cc1ccc(C=O)c(Br)c1 59796818 ADHKMYHLJHBOKB-UHFFFAOYSA-N 210.030 2.133 30 50 BEEA in-vitro N#Cc1ccc(NC2CC(F)(F)C2)cn1 276942210 AVHGWEYOJKJNIJ-UHFFFAOYSA-N 209.199 2.163 30 50 BEEA C=CCNCC[C@@H]1CCC(=O)N1CCC(C)C 299780857 DOFQVGQESJDXCO-ZDUSSCGKSA-N 238.375 2.189 30 50 BEEA O/N=C/C(=N/O)c1ccc(Br)cc1 4955493 RIRICIQSXKIAPA-REZFLJOXSA-N 243.060 2.087 30 50 BEEA N#Cc1ccc(OC[C@@H]2CCCO2)cc1 12879717 RMIJDHPPGNZLRN-LBPRGKRZSA-N 203.241 2.116 30 50 BEEA COc1ccccc1C#CBr 213148081 XAOUGLZREVDTGS-UHFFFAOYSA-N 211.058 2.399 30 50 BEEA CCOc1ccc([C@@]2(C)O[C@@H]2C#N)cc1 306156881 MDVWLUVCDLSYGW-VXGBXAGGSA-N 203.241 2.223 30 50 BEEA COC(C)(C)CCNC(=O)c1ccccc1C#N 584893525 HCKYIQLUYVUUMH-UHFFFAOYSA-N 246.310 2.103 30 50 BEEA COC(=O)c1cc2oc(C)c(C)c2n1C[C@@H]1CO1 6921830 KUDPRKCTWSDMPJ-SECBINFHSA-N 249.266 2.037 30 50 BEEA N#CCC[C@H]1CN(Cc2ccccc2)CCC1=O 34434287 ZBQRHVQHNCXMLL-AWEZNQCLSA-N 242.322 2.381 30 50 BEEA C[C@H](N[C@@H]1C=C[C@H](CO)C1)c1ccc(C#N)cc1 183586094 AUKSZFPGGAWDSS-CORIIIEPSA-N 242.322 2.146 30 50 BEEA CC(C)(C)[C@@H]1CNC(=NCc2ccccc2)N1 1875278786 FEUMMLGAJCYFRI-LBPRGKRZSA-N 231.343 2.150 30 50 BEEA C=CCOc1ccccc1/C=C/C(=O)O 2578538 JNLHYSQRNTVMGI-BQYQJAHWSA-N 204.225 2.349 30 50 BEEA in-vitro Cc1ccc(NC(=O)CSCC#N)c(C)c1 1910733 MQEYAFRCLUMADN-UHFFFAOYSA-N 234.324 2.499 30 50 BEEA O=C(O)/C=C\C(F)(C(F)(F)F)C(F)(F)F 33374072 PRHNILJSRYVRAY-UPHRSURJSA-N 240.074 2.460 30 50 BEEA CC(C)c1ccc(C(=O)N(C)CCC#N)nc1 289405133 TXJCGILLBLJTIA-UHFFFAOYSA-N 231.299 2.191 30 50 BEEA COc1ccc([C@](C)(C#N)CC#N)cc1 53419 YOUOUPQNVZWNGF-LBPRGKRZSA-N 200.241 2.390 30 50 BEEA O=C(/C=C\c1ccccc1)c1ccc[n+]([O-])c1 4566993 OFZRKGLALPHYJA-HJWRWDBZSA-N 225.247 2.216 30 50 BEEA CN(C)[C@]1(C)C[C@@H]2[C@H](C/C1=N\O)C2(C)C 4754447 HKAOKTVQPVELEF-YCXVGSBOSA-N 210.321 2.203 30 50 BEEA C=CCOC(=O)CSc1nc2ccccc2[nH]1 5298010 ZBNLKYAJDKMFRX-UHFFFAOYSA-N 248.307 2.384 30 50 BEEA C=CCCCN(C)C(=O)c1cccc(N)c1 158404439 DSMLNZBKDQMGDZ-UHFFFAOYSA-N 218.300 2.307 30 50 BEEA CC1(C)CCCCN(c2cnc(C#N)cn2)C1 242048075 VSNAQFYZGAAPMJ-UHFFFAOYSA-N 230.315 2.365 30 50 BEEA C=CCCOC(=O)C[C@@H](CN)CC(C)C 408525655 OSEBWFFWGVZLFI-NSHDSACASA-N 213.321 2.117 30 50 BEEA CC[C@]1(C)Nc2ccccc2C(=O)N1O 196136 ZKCIKWRVEIMWLY-LLVKDONJSA-N 206.245 2.070 30 50 BEEA O=[N+]([O-])c1ccc(O)c(/C=N/c2cccnc2)c1 4639684 JZFVSTYSVBYKTP-VGOFMYFVSA-N 243.222 2.446 30 50 BEEA Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2C#N)n1 8731126 XLSRSLZQXAFDDJ-UHFFFAOYSA-N 242.238 2.269 30 50 BEEA N#Cc1ccc(F)cc1I 16159344 RGCHISPSDYWBMX-UHFFFAOYSA-N 247.010 2.302 30 50 BEEA in-vitro CN(C(=S)SCC#N)c1ccncc1 95099909 URLWWHOJXDIKQC-UHFFFAOYSA-N 223.326 2.059 30 50 BEEA N#CC1(NC(=O)C[C@H]2C=CCC2)CCCC1 122028318 NVJDMFQJNANELK-NSHDSACASA-N 218.300 2.295 30 50 BEEA C[C@@H]1C[C@@]1(C#N)C(=O)Nc1ccc(F)cc1 336233392 FQFFPNLYCURYJF-PELKAZGASA-N 218.231 2.314 30 50 BEEA C=CCOc1ccc(OCCNCC)cc1 6703234 LOMQKBPWADHQJQ-UHFFFAOYSA-N 221.300 2.240 30 50 BEEA CN(C)/C=C/C(=O)c1cc2ccccc2[nH]1 95117634 TVLSNTRZEDRDAX-BQYQJAHWSA-N 214.268 2.426 30 50 BEEA CC1(C)[C@@H](O)C[C@H]1Nc1ccc(C#N)cc1 129197484 FQGCRXUBJZWNPF-NEPJUHHUSA-N 216.284 2.130 30 50 BEEA CC(=O)CCCB1OC(C)(C)C(C)(C)O1 170007000 BJRUSPJQCHTIHK-UHFFFAOYSA-N 212.098 2.448 30 50 BEEA N#Cc1ccnnc1N1CC2(CCCCC2)C1 1150398066 RDFBXQPFAQOQPI-UHFFFAOYSA-N 228.299 2.119 30 50 BEEA c1ccc(OC[C@@H]2CO2)c(CC2CC2)c1 1875378592 HBTODRKWIKITRL-LBPRGKRZSA-N 204.269 2.417 30 50 BEEA C[C@@H](CC#CCN1CCCCC1)OCCC#N 2933079 DTQNIDYRHUKRAZ-AWEZNQCLSA-N 234.343 2.185 30 50 BEEA N#CCC(=O)NCc1ccc(C(F)(F)F)cc1 12336593 SPCRNPZHLOULGI-UHFFFAOYSA-N 242.200 2.235 30 50 BEEA COc1cc(C#C[Si](C)(C)C)cnc1OC 169794088 KDNDGRWJNLKLHR-UHFFFAOYSA-N 235.359 2.328 30 50 BEEA in-vitro CCc1ccc(B2OC(C)(C)C(C)(C)O2)o1 198093761 RVHCRYAZBIAHRB-UHFFFAOYSA-N 222.093 2.141 30 50 BEEA CC1(C)OB(C2=C[C@@H]3CC[C@H](C2)O3)OC1(C)C 261506892 CDAJPKAZLOWHRH-WDEREUQCSA-N 236.120 2.496 30 50 BEEA C=CCNC(=O)C(C)(C)Nc1ccc(C)cc1 1506403553 QBIOOLCXCHBHLH-UHFFFAOYSA-N 232.327 2.488 30 50 BEEA Cc1cnc2cccc(OC[C@@H]3CO3)c2c1 1857780136 NKDHHUZWRQAFSM-JTQLQIEISA-N 215.252 2.321 30 50 BEEA C=CC[C@H]1CC=C[C@@H](CC=C)N1CCO 2475172 SVGVOQWEUWSJNS-OLZOCXBDSA-N 207.317 2.130 30 50 BEEA N#Cc1nc(Cl)c(Cl)c(N)c1Cl 19300932 AZYYQVGBVUCIEO-UHFFFAOYSA-N 222.462 2.496 30 50 BEEA C/C=N/OS(=O)(=O)c1c(C)cc(C)cc1C 40449688 NBMHKMNFNYWSBA-LFYBBSHMSA-N 241.312 2.323 30 50 BEEA N#Cc1cc(C=O)ccc1Br 77034510 ISDAIUVVUFKSKP-UHFFFAOYSA-N 210.030 2.133 30 50 BEEA in-vitro N#CC(C#N)=NNc1ccccc1Br 272644 FGGIUVZITPUMMQ-UHFFFAOYSA-N 249.071 2.264 30 50 BEEA N#Cc1ncc(Cl)cc1Br 44790325 AAGYWTCZOUXEDH-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA in-vitro O=C1C=CC=CC1=C1Nc2ccccc2N1 135854427 IOJWAAXMYYMGMG-UHFFFAOYSA-N 210.236 2.431 30 50 BEEA N#Cc1cc(CN[C@H]2CCC[C@@H]2C#N)ccc1F 236208428 ILIBDTFAHUHXFD-RISCZKNCSA-N 243.285 2.479 30 50 BEEA C=CC[C@@H](CO)Nc1ccc(F)cc1C#N 273286637 JTUPGCMSWQAFMA-NSHDSACASA-N 220.247 2.046 30 50 BEEA COCc1cccc(Nc2cncc(C#N)n2)c1 401280624 FZYSBWRVKMSESC-UHFFFAOYSA-N 240.266 2.238 30 50 BEEA CC(=O)N[C@@H](C#N)[C@H]1CCCc2ccc(C)cc21 45027511 VWJPVPAIZOVZSQ-ZFWWWQNUSA-N 242.322 2.443 30 50 BEEA C=CCNC(=O)Cc1cccc(Cl)c1 67899748 WDEDBIFUZUDHBR-UHFFFAOYSA-N 209.676 2.185 30 50 BEEA N#CCSc1ncccc1Br 70614890 ACUVXMFXJNZVOB-UHFFFAOYSA-N 229.102 2.460 30 50 BEEA CC(C)(C#N)CC(=O)OCC[C@@H]1CCCCO1 225607606 HQTNJRLDFWQGFR-NSHDSACASA-N 239.315 2.429 30 50 BEEA N#Cc1ccc(OCC2(C#N)CC2)c(F)c1 334320277 VOAYFRIGGVMQMQ-UHFFFAOYSA-N 216.215 2.380 30 50 BEEA Cc1cc(C#N)c(NC[C@H]2CCCN2C)nc1C 826767265 BFEVFLIEYVFXTM-CYBMUJFWSA-N 244.342 2.076 30 50 BEEA C=CCNC(=O)c1cccc(OC(C)C)c1 4850664 YTXNUGAKPFDJIL-UHFFFAOYSA-N 219.284 2.390 30 50 BEEA N#Cc1n[nH]nc1-c1cccc(C(F)(F)F)c1 5248931 JQMCGBBJZVONCE-UHFFFAOYSA-N 238.172 2.362 30 50 BEEA CC(C)(C)OC(=O)N1C[C@H]2CCC[C@H]1[C@@H]2C=O 584880379 USCRSHWOWXQVSW-MXWKQRLJSA-N 239.315 2.221 30 50 BEEA c1cc(OC[C@H]2CO2)cc(C2CCOCC2)c1 1875379801 XCDGFLFJAGHLQF-AWEZNQCLSA-N 234.295 2.358 30 50 BEEA COC(F)(C(F)(F)F)C(F)(F)F 2379320 HRXXERHTOVVTQF-UHFFFAOYSA-N 200.053 2.423 30 50 BEEA in-vitro C=CCc1ccccc1OCCNCC 6702390 LOZXTEMVNUYBCN-UHFFFAOYSA-N 205.301 2.403 30 50 BEEA Clc1ccc(Cl)c(N=C2NCCN2)c1 26167257 BYALCVXDQPAMHM-UHFFFAOYSA-N 230.098 2.174 30 50 BEEA Cc1ccc(S(=O)(=O)/N=C/c2ccco2)cc1 13111226 RMCOBAQWBKLPTB-UKTHLTGXSA-N 249.291 2.396 30 50 BEEA C[C@@H](O)C[C@@H](C)Nc1ccc(C#N)cc1 125510818 KUVXFAIVOVKWCI-NXEZZACHSA-N 204.273 2.130 30 50 BEEA N#CCCN(CCC#N)C(=O)c1cccc(F)c1 2856083 PYKWLYVKFZVUPA-UHFFFAOYSA-N 245.257 2.095 30 50 BEEA C=C(C)C(=O)OCCCCOC(=O)C(=C)C 2038921 XOJWAAUYNWGQAU-UHFFFAOYSA-N 226.272 2.005 30 50 BEEA in-vitro CCn1ncnc1C/N=C(/O)c1c(C)coc1C 330503828 GEVXDANMPJLMKH-UHFFFAOYSA-N 248.286 2.013 30 50 BEEA C=CCCCN(C)c1ncnc2[nH]ccc12 265623743 NXGHOMSXPGOPAD-UHFFFAOYSA-N 216.288 2.360 30 50 BEEA N#Cc1cc(Br)cc(C(=O)O)c1 35322904 QJJKUQVSSJSXLJ-UHFFFAOYSA-N 226.029 2.019 30 50 BEEA in-vitro CCOc1ccc(/C=N/O)cc1OCC 16692895 OFCAPZRZWWAZEC-XYOKQWHBSA-N 209.245 2.292 30 50 BEEA NC1=CC(=O)C[C@H](c2ccc(F)cc2)C1 22126771 IOCWCEJXBHOQSW-SECBINFHSA-N 205.232 2.115 30 50 BEEA C/C(=N\c1ccccc1)C1=C(O)COC1=O 102314574 HTVHSYGEKVVAOF-MDWZMJQESA-N 217.224 2.148 30 50 BEEA Cc1ccc(C2=CC(=O)C[C@@H](C(=O)O)C2)cc1 71773691 OMMYZZXKBNVHGU-LBPRGKRZSA-N 230.263 2.442 30 50 BEEA C=C(C)CN(C)C(=O)Nc1cnc(CC)nc1 181826010 FKMGRDHFUCGSGP-UHFFFAOYSA-N 234.303 2.079 30 50 BEEA C[C@@H](c1cccc(C#N)c1)N(C)c1ccn(C)n1 285053961 OGOZKRPXSBDWGS-NSHDSACASA-N 240.310 2.489 30 50 BEEA N#Cc1ccc(N2CCC3(CC3)C2)c([N+](=O)[O-])c1 588040496 AMCBBKBHXBTUCJ-UHFFFAOYSA-N 243.266 2.457 30 50 BEEA CC(C)(C)OC(=O)N1CC[C@@H](C2CC2)[C@H]1C=O 1772716664 MDUILHPZPGTSMG-WDEREUQCSA-N 239.315 2.221 30 50 BEEA CC#CC(=O)N[C@@H](c1ccncc1)C1CCC1 1875366999 GZPMLLZXCOQWTC-CQSZACIVSA-N 228.295 2.062 30 50 BEEA COc1cc([C@@H](C#N)N2CCCCC2)ccc1O 49949248 LRYNJESMABQHGG-GFCCVEGCSA-N 246.310 2.451 30 50 BEEA C[Si](C)(C)C#Cc1cccnc1C=O 196911468 FOOUHPYHXCKPQB-UHFFFAOYSA-N 203.317 2.123 30 50 BEEA N/C(Cc1ccc(Cl)c(Cl)c1)=N\O 2547176 RHYRUYXSWKHYSB-UHFFFAOYSA-N 219.071 2.282 30 50 BEEA in-vitro CC#CC(=O)NC[C@H]1CC[C@@H](C(F)(F)F)C1 1875377036 QHJVBCSIIBPEHV-DTWKUNHWSA-N 233.233 2.105 30 50 BEEA C=CCNCC#CCOc1ccc(CC)cc1 16622610 ZKZZXSZWBMLTOQ-UHFFFAOYSA-N 229.323 2.407 30 50 BEEA C=C1CCN(C(=O)CC(C)(F)F)CC1 277505265 NDZBDKUSUSOGNO-UHFFFAOYSA-N 203.232 2.210 30 50 BEEA CCC[N+]1(CC#CC(C)(C)O)CCCCC1 439621 BXPYPCZYOMDCDJ-UHFFFAOYSA-N 224.368 2.171 30 50 BEEA Cc1nsc(N2C[C@@H]3[C@@H](C2)C3(C)C)c1C#N 283752557 LHQWYSYVJKMTKB-NXEZZACHSA-N 233.340 2.415 30 50 BEEA C[N+]1=C(/C=N\O)C(C)(C)c2ccccc21 16605565 BQVKFYICIQFBGO-UHFFFAOYSA-O 203.265 2.153 30 50 BEEA CC(C)(C)OC(=O)Nc1ccc(C#N)cn1 12359568 JDQQNZYKHZVLAM-UHFFFAOYSA-N 219.244 2.300 30 50 BEEA N/C(=N\O)c1ccc(-c2ccc(O)cc2)cc1 15446623 JKIMHGBCEPLGQE-UHFFFAOYSA-N 228.251 2.154 30 50 BEEA N#C[C@H](c1c[nH]c2ccccc12)N1CCOCC1 19797952 NTHGJKXLKFTSCN-CQSZACIVSA-N 241.294 2.065 30 50 BEEA C=CCNC(=O)COc1ccc(Cl)cc1 2479680 JZYGPDAYTPYBEA-UHFFFAOYSA-N 225.675 2.021 30 50 BEEA Cc1ccc(-c2nn(CCC#N)cc2C=O)o1 2824739 LJRSIPCCIPYGIH-UHFFFAOYSA-N 229.239 2.178 30 50 BEEA CCc1nc(C#N)c(N2CCCCC2)o1 3109742 QYVPKOPITQYGLN-UHFFFAOYSA-N 205.261 2.099 30 50 BEEA CN(C)/C=C1\CC/C(=C\c2ccn(C)c2)C1=O 16382525 BLFOQQMSTWPKNZ-SDCOAONHSA-N 230.311 2.217 30 50 BEEA C=C1CC(=O)N(c2ccc(C)c(C)c2)C1=O 113865979 QGQDLCSXJUJCPC-UHFFFAOYSA-N 215.252 2.123 30 50 BEEA CN(C)/C=C/C(=O)c1ccc(C(F)(F)F)cn1 263639923 OOHQOIZQGFKMRB-AATRIKPKSA-N 244.216 2.358 30 50 BEEA CC(C)(C)OC(=O)N[C@@H](C#N)Cc1ccccn1 1875389812 KUBXHCVZMIGRHR-LLVKDONJSA-N 247.298 2.041 30 50 BEEA CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(C)cc1 267368 VHDXSRSUZQEWRY-ZDUSSCGKSA-N 244.294 2.212 30 50 BEEA OCCC(F)(C(F)(F)F)C(F)(F)F 16125648 KKVIDVONCZYZLR-UHFFFAOYSA-N 214.080 2.202 30 50 BEEA in-vitro C=C(C)C[C@H](C)C(=O)Nc1cncc(OC)n1 570163558 JAVIKAWFSYUXHT-VIFPVBQESA-N 235.287 2.026 30 50 BEEA N#Cc1ccc(-c2ncn(-c3ccccn3)n2)cc1 2325818182 DIZDKUNJLYIYQP-UHFFFAOYSA-N 247.261 2.201 30 50 BEEA COc1ccc2c(c1)CCC[C@@]21O[C@H]1C#N 309509367 SBFICJZORPHESX-QWHCGFSZSA-N 215.252 2.149 30 50 BEEA CC[C@H](C)[C@H](/N=C(\O)c1ccccc1)C(=O)O 82069784 KCQBCDKSKWGCEK-ONGXEEELSA-N 235.283 2.491 30 50 BEEA C=C(C)COc1ccc(C(=O)OC)cc1 87555325 IIYFQDPXNFYEKW-UHFFFAOYSA-N 206.241 2.428 30 50 BEEA CC#CC(=O)N(C)[C@@H]1C[C@@H](OC)C1(CC)CC 801172507 TWVRWFCCYJFSPU-VXGBXAGGSA-N 237.343 2.062 30 50 BEEA C=CCSCn1nnc2ccccc21 5283145 YHHRMPPNYTVTKS-UHFFFAOYSA-N 205.286 2.308 30 50 BEEA CC(C)(C)c1ccc(B2OCCCO2)cc1 1875251732 HZBDNJVQDZVZBJ-UHFFFAOYSA-N 218.105 2.116 30 50 BEEA C=C(C)Cn1c([C@H](C)NC=O)nc2ccccc21 4809927 BFQWOZJPMNPZFY-NSHDSACASA-N 243.310 2.419 30 50 BEEA N#C[C@H]1CCN(C(=O)OCc2ccccc2)C1 39952269 WNULFIVJZGZMEY-GFCCVEGCSA-N 230.267 2.169 30 50 BEEA in-vitro CC1(C)OB(c2ccccc2F)OC1(C)C 169794517 RZYXBJMVAFMMLQ-UHFFFAOYSA-N 222.068 2.125 30 50 BEEA in-vitro CC[C@H](CC#N)NC(=O)c1cccn1C(C)C 183911646 VPESHKGVGXHHIP-LLVKDONJSA-N 233.315 2.491 30 50 BEEA CCOC(=O)/C=C(\C)B1OC(C)(C)C(C)(C)O1 200899018 DFGFDUCQEBGHBQ-CMDGGOBGSA-N 240.108 2.127 30 50 BEEA COC(C)(C)C[C@@H](C)Nc1nc(C)cc(C#N)n1 287314968 NLPNYEDWQOJCGY-SNVBAGLBSA-N 248.330 2.272 30 50 BEEA CC[C@H](C)[C@@](C)(O)CNc1ccc(C#N)nc1 301496569 CGWDSSLCBROXHA-GWCFXTLKSA-N 233.315 2.162 30 50 BEEA Cc1cccc(C#N)c1Oc1cnn(C)c1 221155344 VLGAKHRMDISBEN-UHFFFAOYSA-N 213.240 2.393 30 50 BEEA Fc1cc(OC(F)F)ccc1OC[C@@H]1CO1 1857780881 XTSBIEDYQACOMT-ZETCQYMHSA-N 234.173 2.205 30 50 BEEA CC#CC(=O)N[C@@H](C)c1csc(C2CC2)n1 1875363145 UZKPMQPCMZMRJS-QMMMGPOBSA-N 234.324 2.221 30 50 BEEA COc1ccc(Br)c(C#N)c1 2386022 ZQONVYONOASKIY-UHFFFAOYSA-N 212.046 2.329 30 50 BEEA in-vitro Cc1cc(C(F)(F)Cl)n2ncc(C#N)c2n1 2766593 VHMJDINOXCWCAA-UHFFFAOYSA-N 242.616 2.198 30 50 BEEA COc1ccc(Br)c(C#N)c1OC 95495761 NGJUELZZYSTFBR-UHFFFAOYSA-N 242.072 2.338 30 50 BEEA C=C(C)C(=O)OC1CC(C)(C)N([O])C(C)(C)C1 103623431 BTWSPOZXDCFMLX-UHFFFAOYSA-N 240.323 2.473 30 50 BEEA C=CCc1c(C=O)ccc(OC)c1OC 135770164 XZIFTHYDTZQGIL-UHFFFAOYSA-N 206.241 2.245 30 50 BEEA N#Cc1cc(N)ccc1OC(F)(F)F 170641254 AQJBLNALIXKDJL-UHFFFAOYSA-N 202.135 2.039 30 50 BEEA in-vitro N#Cc1ccc2c(c1)CCC[C@H]2C(=O)O 616582866 OYBSQLMYARRFMD-LLVKDONJSA-N 201.225 2.063 30 50 BEEA CCCCCCN=C1N[C@H]2CCC[C@H]2N1 1875280705 YMTGWZQVMAOCOX-PHIMTYICSA-N 209.337 2.037 30 50 BEEA CCOC(=O)c1c(C(C#N)C#N)cc(C)nc1C 390899 FYLQCOUWBGECML-UHFFFAOYSA-N 243.266 2.006 30 50 BEEA CCN(CC)c1ccc(C=Nn2cnnc2)cc1 8306348 WSGBPNOYRWKJBL-UHFFFAOYSA-N 243.314 2.007 30 50 BEEA N#Cc1ccc(NCC2CC(F)(F)C2)cn1 291803005 JRVGWPLKPKAIIY-UHFFFAOYSA-N 223.226 2.410 30 50 BEEA CC(C)(C)OC(=O)N1CCC[C@@](C)(C=O)C1 118519374 GFIQXPZTOFYEMI-GFCCVEGCSA-N 227.304 2.223 30 50 BEEA N#Cc1cc(CN[C@H]2CCC[C@H]2C#N)ccc1F 236208651 ILIBDTFAHUHXFD-FZMZJTMJSA-N 243.285 2.479 30 50 BEEA Cc1cc(C(=O)O)nc(C#CCC2CCCC2)n1 1506411824 UTJFANGEIBKKDB-UHFFFAOYSA-N 244.294 2.415 30 50 BEEA CCO/C=C(\C(=O)OCC)C(=O)c1ccccc1 1694420 YAHUDNWHZFLCBN-BENRWUELSA-N 248.278 2.353 30 50 BEEA N#Cc1ccccc1NC(=O)C1CCC1 6725614 IVFDCNZJGCFQAP-UHFFFAOYSA-N 200.241 2.297 30 50 BEEA C[C@@H]1CCCN(c2ccc(N)cc2C#N)C1 20135164 BXPICFRHZQFQKY-SNVBAGLBSA-N 215.300 2.377 30 50 BEEA OCC#Cc1ncccc1OCc1ccccc1 39961278 COBXXSXAUUFNMC-UHFFFAOYSA-N 239.274 2.004 30 50 BEEA in-vitro N#Cc1ccncc1N[C@@H]1CC[C@@H](F)C1 335887072 XZAXRZRPXAZUBA-NXEZZACHSA-N 205.236 2.256 30 50 BEEA C=CCOc1cc(=O)oc2ccccc12 2529824 LWRKLYVFSHDLMU-UHFFFAOYSA-N 202.209 2.358 30 50 BEEA biogenic Nc1ccc(NC2=CC(=O)CCC2)cc1 5224087 CZHQFUUVNTVVGB-UHFFFAOYSA-N 202.257 2.318 30 50 BEEA C=C[C@@]12CC[C@@H]([C@H](OCOC)C1=O)C2(C)C 257357592 OZUANHDRHUNQMR-OUJBWJOFSA-N 224.300 2.167 30 50 BEEA CC#CC(=O)N[C@H]1C[C@H](OC(C)(C)C)C1(C)C 1875365817 DQFAWRAOONHGFX-QWRGUYRKSA-N 237.343 2.108 30 50 BEEA O=C(/C=N/O)Nc1ccc(Cl)c(Cl)c1 261757 DHNYOOWCULCVEH-NYYWCZLTSA-N 233.054 2.392 30 50 BEEA O=[N+]([O-])c1ccccc1/C=N\Nc1ccccn1 32451130 JYCCDLFFUWOQCI-ZROIWOOFSA-N 242.238 2.436 30 50 BEEA CC1(C)CC(=O)C(=CNc2ccccn2)C(=O)C1 100522893 LIPQYHVPQLHOOE-UHFFFAOYSA-N 244.294 2.336 30 50 BEEA C#CCN(C)C(=O)[C@@H](CC=C)c1ccccc1 191036708 ZYHKLIZWCRRBPT-AWEZNQCLSA-N 227.307 2.438 30 50 BEEA C=C1C(=O)O[C@]23[C@@H](CC[C@@]4(C)O[C@@H]24)[C@@H](C)CC[C@H]13 254449649 QWQSMEDUZQDVLA-IJEUTCFZSA-N 248.322 2.452 30 50 BEEA C#C[C@@]1(C)CCN(C(=O)OC(C)(C)C)C1 606301696 XABXFOQDOYKTHU-LBPRGKRZSA-N 209.289 2.267 30 50 BEEA CC(C)(C)OC(=O)N1CC[C@H](C2CC2)[C@@H]1C=O 1772716662 MDUILHPZPGTSMG-MNOVXSKESA-N 239.315 2.221 30 50 BEEA C[n+]1c(-c2ccc(C#N)cc2)cn2ccccc21 12341494 OEKSSEBOVDUVMM-UHFFFAOYSA-N 234.282 2.302 30 50 BEEA C=CCN(CC=O)C(=O)OCc1ccccc1 66054509 XUEMBLJTQGDMMM-UHFFFAOYSA-N 233.267 2.010 30 50 BEEA Cc1cnn([C@@H](C)CNc2ncccc2C#N)c1 534649294 NHSIXJXEYNNXHD-NSHDSACASA-N 241.298 2.131 30 50 BEEA CC[C@@H](O)c1nccn1Cc1ccc(C#N)s1 585136958 AHMNBKPIGFOAAE-LLVKDONJSA-N 247.323 2.308 30 50 BEEA CC/C=N/NC(=S)NCc1ccccc1 670419811 VCMITDSZHVYCCX-MDWZMJQESA-N 221.329 2.047 30 50 BEEA N#Cc1cc(N2CC[C@@H](F)C2)ncc1Cl 1615057275 QBVGCQRCQBGYDL-MRVPVSSYSA-N 225.654 2.155 30 50 BEEA C=CCNC(=O)CCCOc1cccc(C)c1 1773832 UMDALMTWRUVQAV-UHFFFAOYSA-N 233.311 2.456 30 50 BEEA CC(C)Cc1ccc(/C=N/NC(N)=S)cc1 2571199 SGHWUUOQYKMTFX-RIYZIHGNSA-N 235.356 2.052 30 50 BEEA C=CCNC(=O)CCc1ccc(CC)cc1 10366557 AWKPDWUCKLBBGF-UHFFFAOYSA-N 217.312 2.484 30 50 BEEA COC(=O)/C(Cl)=N/Nc1ccccc1Cl 104497437 HXDQGPAZSCDNKA-JYRVWZFOSA-N 247.081 2.477 30 50 BEEA Cc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 199595232 XPBIIDZQZBLHMB-UHFFFAOYSA-N 236.095 2.433 30 50 BEEA in-vitro N#CCCNC(=O)c1ccc(F)c(Cl)c1 212405853 PBAQAGBHADMAJX-UHFFFAOYSA-N 226.638 2.123 30 50 BEEA CC#CCN(C)C(=O)[C@H]1CCCC(F)(F)C1 294660760 UUVVUOADMIPJDJ-JTQLQIEISA-N 229.270 2.294 30 50 BEEA C#C[C@H](N[C@@H](C)[C@@H]1CCOC1)c1ccccc1 383303528 MIWVTMBDOGMGSV-CFVMTHIKSA-N 229.323 2.376 30 50 BEEA N#CCC(=O)N1CCSc2ccccc21 408522243 FXWKOLHQNUELDS-UHFFFAOYSA-N 218.281 2.039 30 50 BEEA Cc1nc(/C=N/O)sc1Br 2325761561 XSSUWEGUAAVWQJ-FARCUNLSSA-N 221.079 2.022 30 50 BEEA CC(C)(C)OC(=O)N1CCCC[C@H](C=O)C1 215086013 UQFCEVAYWBVYJX-JTQLQIEISA-N 227.304 2.223 30 50 BEEA COc1ncccc1-c1ccc(C#N)cn1 67756584 SHMAALJREOHCIT-UHFFFAOYSA-N 211.224 2.024 30 50 BEEA COC(=O)/C(Cl)=N/Nc1cccc(C)c1 104498172 SEEFAJDXOUHFBC-LCYFTJDESA-N 226.663 2.132 30 50 BEEA Cc1ccnc(N2CCC[C@](C)(O)CC2)c1C#N 230352134 OGXAKLLDXRYGOL-AWEZNQCLSA-N 245.326 2.003 30 50 BEEA N#Cc1cc(F)c(C(=O)O)c(Br)c1 263624968 VQBZPRVXYQDTSI-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA CC1(C)[C@H](c2ccccc2)CCN1C(=O)[C@H]1CO1 1875372549 IAHREKBNEMXVBW-QWHCGFSZSA-N 245.322 2.180 30 50 BEEA COc1cccc2cc(OC[C@@H]3CO3)cnc12 1875378563 GJXHLRBTKXCELO-LLVKDONJSA-N 231.251 2.021 30 50 BEEA C=CCNC(=O)COc1ccc(Cl)c(C)c1 1808069 GEJJVPWKVNDMHF-UHFFFAOYSA-N 239.702 2.329 30 50 BEEA CN(C)CCc1[nH]c2ccccc2c1CC#N 32297364 AJIYCCVLGHIPHC-UHFFFAOYSA-N 227.311 2.338 30 50 BEEA CC(=N\O)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1 44709723 FOJBDPWRVOUZOL-ZHSLHGDYSA-N 236.231 2.233 30 50 BEEA C[C@@H](N[C@@H]1C=C[C@H](CO)C1)c1ccc(C#N)cc1 183586113 AUKSZFPGGAWDSS-OSAQELSMSA-N 242.322 2.146 30 50 BEEA C[C@H](CC#N)N1CC[C@@H](CNc2ccccn2)C1 222200103 YYTHCYZDZCZJND-OLZOCXBDSA-N 244.342 2.118 30 50 BEEA Cc1ncsc1N=C(O)[C@H]1CCC(O)=N1 329918434 FXICSNFUKCTLQI-ZCFIWIBFSA-N 225.273 2.158 30 50 BEEA CC#CC(=O)NC[C@H]1C[C@@H]1Cc1ccccc1 1124043459 FJWHTRGMBPRGQX-UONOGXRCSA-N 227.307 2.005 30 50 BEEA N#Cc1cccc(NC(=O)NC2CC(F)C2)c1 1202777230 GWWRVQUYCXDVEB-UHFFFAOYSA-N 233.246 2.180 30 50 BEEA C=C[C@@H](C)OC(=O)c1cnn(CC(C)C)c1 187536902 DMPOYRZKHQRBSY-SNVBAGLBSA-N 222.288 2.270 30 50 BEEA O=S(=O)(OC(F)(F)F)c1ccc(F)cc1 1857523682 CEDNKWXPIPAZQP-UHFFFAOYSA-N 244.165 2.051 30 50 BEEA C=CC(=O)Nc1ccc(C#N)cc1OC(C)C 1875368385 NGRURVXPZKBVED-UHFFFAOYSA-N 230.267 2.470 30 50 BEEA CC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(C)=O 14897 YZFGYWARVCXNKL-UHFFFAOYSA-N 233.223 2.156 30 50 BEEA CC[C@@]1(C)Nc2ccccc2C(=O)N1O 196134 ZKCIKWRVEIMWLY-NSHDSACASA-N 206.245 2.070 30 50 BEEA CCCCCCCCCC(=O)NCC(=O)O 2023371 WRRYZYASRAUROW-UHFFFAOYSA-N 229.320 2.328 30 50 BEEA endogenous,in-man CCCCCCCCCC(=O)NCCO 100720115 LMVSBYPDMNAXPF-UHFFFAOYSA-N 215.337 2.236 30 50 BEEA in-vitro N#Cc1cc(F)ccc1OCCN1CCCC1 111037230 XQCOSTCTSLFTSV-UHFFFAOYSA-N 234.274 2.172 30 50 BEEA N#Cc1cccnc1N1CCC[C@H]1[C@H]1CCCO1 286329254 GFFVHXJJEXRWAP-QWHCGFSZSA-N 243.310 2.101 30 50 BEEA N#Cc1cnc(N[C@@H]2CC23CC3)c(F)c1 335113421 SNTFFYRIFCDLED-SECBINFHSA-N 203.220 2.057 30 50 BEEA N#Cc1cc(C(=O)OC[C@@H]2CC[C@H]3C[C@@H]3C2)c[nH]1 845775645 LHMHHOQPSLHRGV-VWYCJHECSA-N 244.294 2.479 30 50 BEEA Cc1c(C(=O)OC(C)C)sc(N)c1C#N 2576181 GEANAYPMVNELBY-UHFFFAOYSA-N 224.285 2.076 30 50 BEEA in-vitro C=CCOc1ccccc1/C=C/[N+](=O)[O-] 2821585 WTKZARGFWZNWIB-BQYQJAHWSA-N 205.213 2.499 30 50 BEEA C#CC(=O)c1ccc(Br)cc1F 166086697 FNRPNYUZMCSPNC-UHFFFAOYSA-N 227.032 2.404 30 50 BEEA in-vitro O=C1C(Br)=C(O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 196378647 KYXHEFKSXCGVOU-VWDOSNQTSA-N 241.084 2.172 30 50 BEEA COCc1cc(C)nc(SC)c1C#N 74044 XWHQWSQKBRPJAY-UHFFFAOYSA-N 208.286 2.130 30 50 BEEA Cc1cc(C)n(/N=C/c2ccccc2O)c(=O)c1 86969 CGHXCBAQQRNWJI-OQLLNIDSSA-N 242.278 2.053 30 50 BEEA O=C(/C=C/c1ccccc1)c1ccc[n+]([O-])c1 25664465 OFZRKGLALPHYJA-CMDGGOBGSA-N 225.247 2.216 30 50 BEEA N#CCOc1cc(F)ccc1Br 67802432 SMNFZJOYQJVJNA-UHFFFAOYSA-N 230.036 2.491 30 50 BEEA in-vitro Cc1cc(Br)cnc1C(C#N)C#N 216707011 ILSKYRGVWJMVFU-UHFFFAOYSA-N 236.072 2.283 30 50 BEEA CCOC(=O)[C@@H]1C[C@@H](/C=N/O)C2=C1[C@H]1CC[C@H]2C1 257358472 URRZPINHJXDAII-HTSHCRFNSA-N 249.310 2.372 30 50 BEEA C=CCNC(=O)c1cc(-c2ccc(F)cc2)on1 2602328 JXBDKACWVXZBAL-UHFFFAOYSA-N 246.241 2.397 30 50 BEEA O=[N+]([O-])c1cccc(N/N=C/c2ccccn2)c1 4964988 XLRLNBLJYGTOFR-NTEUORMPSA-N 242.238 2.436 30 50 BEEA CCOc1ccc(/C=N/n2cn[nH]c2=S)cc1 8323939 OPVLKIYDIBZSSH-NTUHNPAUSA-N 248.311 2.222 30 50 BEEA C=C(C(=O)OC)[C@@H](O)c1ccc(Cl)cc1 19835994 GBKHNNKNMGBHSY-SNVBAGLBSA-N 226.659 2.103 30 50 BEEA N#Cc1c(-c2ccncc2)csc1N 31919285 OVFYHWXACXGLHI-UHFFFAOYSA-N 201.254 2.264 30 50 BEEA C=CCNC(=O)Cc1ccc(Cl)cc1F 72115797 UTVUFOSOVPZDDV-UHFFFAOYSA-N 227.666 2.324 30 50 BEEA COC(=O)[C@@]1(C)O[C@]1(C)c1cccc(C)c1 203647747 DNHFMRWYJQXSLM-CHWSQXEVSA-N 220.268 2.172 30 50 BEEA Cc1nn(Cc2ccccc2)c(C)c1C=NO 252672105 PGJINSLINBVDJQ-UHFFFAOYSA-N 229.283 2.356 30 50 BEEA N#Cc1ccc(C(F)(F)F)nc1N1CCC1 265159859 DNHBPNABCRMRLT-UHFFFAOYSA-N 227.189 2.182 30 50 BEEA CO[C@@](C)(C/N=C(/O)C1CCOCC1)C1CC1 328594065 NFLVSWJMYWSOFQ-ZDUSSCGKSA-N 241.331 2.185 30 50 BEEA C[C@H](NC(=O)[C@H]1CO1)c1cccc2ccccc12 1875372349 DIHFMTFIMPTDNJ-IINYFYTJSA-N 241.290 2.416 30 50 BEEA C=CCNC(=O)CCCc1ccccc1 2874301 WCPPZNVNOVGIRF-UHFFFAOYSA-N 203.285 2.312 30 50 BEEA COc1cc(Br)ccc1C#N 11919389 QRUOZMVYROKPOO-UHFFFAOYSA-N 212.046 2.329 30 50 BEEA in-vitro N#Cc1cccc(-c2ccc(CO)cn2)c1 35630046 WWSMPTLEWQCUPC-UHFFFAOYSA-N 210.236 2.113 30 50 BEEA in-vitro C/C(=N\CCCn1ccnc1)c1ccccc1O 146786914 BGTHDSHMCWHVSX-FOWTUZBSSA-N 243.310 2.488 30 50 BEEA COc1cnccc1[C@H](C)NCCCC#N 187107334 UCGQZFZBFSOXNT-JTQLQIEISA-N 219.288 2.045 30 50 BEEA Cc1sc(C(=O)N2CCCCC2)c(N)c1C#N 263616154 HJZNBJDZNXULKV-UHFFFAOYSA-N 249.339 2.137 30 50 BEEA CC#CC(=O)Nc1ccc2cnn(CC)c2c1 764457113 MDQBBGHLPKGQSJ-UHFFFAOYSA-N 227.267 2.018 30 50 BEEA CCOC(=O)c1ccc(C#N)cc1Cl 140915257 DJTWNJRPXUAKTR-UHFFFAOYSA-N 209.632 2.388 30 50 BEEA C=CC/N=C(/N)N[C@H]1C[C@@H]1C1CCCCC1 170642331 USRNBHCBLDEAOU-NEPJUHHUSA-N 221.348 2.046 30 50 BEEA C=C(C)CNC(=O)NC[C@@H]1CCCCS1 390834373 XIWHIVPQEMFELU-JTQLQIEISA-N 228.361 2.147 30 50 BEEA C=CC(=O)NCc1cccc(O[C@@H](C#N)CC)c1 1336701519 IYJZJJIBMXIJPN-GFCCVEGCSA-N 244.294 2.170 30 50 BEEA Clc1cccc(Cl)c1/C=N/n1cnnc1 229066 FELMSJDHTWFOLO-LNKIKWGQSA-N 241.081 2.467 30 50 BEEA C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)=O)[C@@H]3C[C@H]12 1561231 AGIQIKMGJVLKMA-NLRWUALESA-N 248.322 2.500 30 50 BEEA biogenic,in-vitro C=CCN[C@@H](C)CC(=O)N(C)c1ccccc1 130669901 CFGBSHBZPKQQIJ-LBPRGKRZSA-N 232.327 2.204 30 50 BEEA C[C@@H]1Cc2ccccc2N1c1cc(C#N)ncn1 170087338 FKIARKIAQNYHKX-SNVBAGLBSA-N 236.278 2.431 30 50 BEEA CCCc1c(C#N)cc(OC)cc1C#N 393356 ZBVYFLZCNWXBKY-UHFFFAOYSA-N 200.241 2.391 30 50 BEEA N#Cc1c(N)[nH]c2ccc(Br)cc12 211771848 PKYLRPXWQDXODJ-UHFFFAOYSA-N 236.072 2.384 30 50 BEEA C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1CC#N 229635203 SGQYFVKURGTQIG-BZPMIXESSA-N 230.311 2.360 30 50 BEEA N#Cc1cccc2c1[C@H]1[C@H]3[C@@H]4[C@H]5[C@@H]([C@H]14)[C@@H]2[C@@H]35 247643565 IXQLOWISEBXKDF-JOOBTXEYSA-N 205.260 2.491 30 50 BEEA CN(C)C1=C(Cl)C(=O)c2ccccc2C1=O 296874 QSLFQVQZSKRPHS-UHFFFAOYSA-N 235.670 2.078 30 50 BEEA CC/N=C(/S)NCc1ccc(F)cc1 8830240 LKPYOCZKGNLDSP-UHFFFAOYSA-N 212.293 2.221 30 50 BEEA C#CCOc1ccc(C=O)cc1CC=C 19093903 JYGAJLCRMLQGKX-UHFFFAOYSA-N 200.237 2.240 30 50 BEEA in-vitro N#Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1 85224587 MKUMCYKZOUGCDR-UHFFFAOYSA-N 216.118 2.485 30 50 BEEA CC(Cl)=NOC(=O)NCc1ccco1 252327493 GJKHOEQFGJSVCL-UHFFFAOYSA-N 216.624 2.078 30 50 BEEA Cc1ccc(CNC(=O)N2CCC[C@H](C#N)C2)o1 426477974 HMYMEQUDSFNGDQ-LLVKDONJSA-N 247.298 2.033 30 50 BEEA C=CCn1c([C@@H](O)c2ccccc2)n[nH]c1=S 56376 LHCIBNVRPCQANT-JTQLQIEISA-N 247.323 2.208 30 50 BEEA C=C[C@@]12C=C(OC)[C@@H](CC1)C[C@@H]2C(=O)OC 43198907 CEJOQHARDQWJMJ-CWSCBRNRSA-N 222.284 2.292 30 50 BEEA CCOc1ccc([C@]2(C)O[C@@H]2C#N)cc1 306156872 MDVWLUVCDLSYGW-NEPJUHHUSA-N 203.241 2.223 30 50 BEEA CC(C)c1cc(C#N)ccc1OC[C@H]1CO1 1875378549 GBXJVSYJLQLEQG-LLVKDONJSA-N 217.268 2.459 30 50 BEEA COc1ccc(/N=C2\NC[C@@H](C)S2)cc1 194622 QKRSEPBFXYHLIO-MRVPVSSYSA-N 222.313 2.408 30 50 BEEA C=CCNC(=O)CCCOc1ccc(OC)cc1 1778389 VEDBCVFIFKYRGH-UHFFFAOYSA-N 249.310 2.156 30 50 BEEA C#CCOC(=O)Oc1nc2ccccc2s1 5494276 PCXRVKLEHVFKFM-UHFFFAOYSA-N 233.248 2.445 30 50 BEEA CCNC1=C(Cl)C(=O)c2ccccc2C1=O 100327722 XBADMYUFDWBDLJ-UHFFFAOYSA-N 235.670 2.126 30 50 BEEA CC(C)n1cccc1C(=O)N1CCC[C@H](C#N)C1 252483939 FLEFWGHCOGWUNR-GFCCVEGCSA-N 245.326 2.445 30 50 BEEA Cc1oc(-c2ccccc2)cc1/C(N)=N/O 255188662 KRDREXOMUJNQNK-UHFFFAOYSA-N 216.240 2.350 30 50 BEEA CCc1ccc([C@@H](C)NC(=O)CC#N)cc1 355399 RRGIPXOTKKBHCS-SNVBAGLBSA-N 216.284 2.340 30 50 BEEA in-vitro CN(CC#C[C@@](C)(O)C1CC1)C1CCCCC1 4477627 VEMZWIVQFPJYBU-OAHLLOKOSA-N 235.371 2.415 30 50 BEEA C=C1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1 238147647 IDUPJBBZYMOVHP-SECBINFHSA-N 241.287 2.027 30 50 BEEA CC(C)(C)OC(=O)N1CCC(C)(C)[C@@H]1C=O 238853360 JIFWBGWFDJMEGF-VIFPVBQESA-N 227.304 2.221 30 50 BEEA in-vitro CCCCCOCC(=O)N(C1CC1)[C@@H](C)C#N 585113708 QSBDKAGZLINMGO-NSHDSACASA-N 238.331 2.096 30 50 BEEA CC(C)(O)C#C[C@]1(C)CCCC(C)(C)O1 3881852 YPIOECZVNPAIKU-ZDUSSCGKSA-N 210.317 2.499 30 50 BEEA biogenic C=C(C)C(=O)OC1CC(C)(C)NC(C)(C)C1 38612151 UFLXKQBCEYNCDU-UHFFFAOYSA-N 225.332 2.415 30 50 BEEA in-vitro Cc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cc1N 170008104 LLRXTZMSGLGMPV-UHFFFAOYSA-N 247.147 2.185 30 50 BEEA C[Si](C)(C)C#Cc1ccnc(Cl)n1 196212113 UNQFCSPNCDBNSB-UHFFFAOYSA-N 210.740 2.359 30 50 BEEA C=CCN[C@@H](c1cccnc1)C1CCOCC1 239667224 BPNOFDLXROQJSN-CQSZACIVSA-N 232.327 2.325 30 50 BEEA CC1=C/C(=N/OC(=O)c2ccccc2)C=CC1=O 275442 GYLFTMBMDCAUSI-NTCAYCPXSA-N 241.246 2.285 30 50 BEEA N#Cc1ncnc2ccc(Br)cc12 95670857 GQIADAYLCADVIT-UHFFFAOYSA-N 234.056 2.264 30 50 BEEA CCC[C@@H](/C(=N\O)c1ccccc1)n1cncn1 100331390 HZKQVULAECMFRT-OFEBGVABSA-N 244.298 2.498 30 50 BEEA COCCN(CCC#N)[C@H]1C[C@H]2CC[C@H]1C2 239653905 BLNWBSIUXQXXSM-AVGNSLFASA-N 222.332 2.037 30 50 BEEA N#CC1CN(C(=O)c2cccc3ccccc23)C1 590488089 FPCICQRWTIMHHN-UHFFFAOYSA-N 236.274 2.435 30 50 BEEA O[C@H](C#CC1(O)CCCCC1)c1ccco1 4343232 AVPXAXGYNOEKEA-LLVKDONJSA-N 220.268 2.012 30 50 BEEA N/C(Cc1cccc2ccccc12)=N/O 13469410 NWWCOKUDFCFADE-UHFFFAOYSA-N 200.241 2.129 30 50 BEEA in-vitro CC/N=C(/S)N/N=C/c1ccc(F)cc1 13684802 KUDXTOFHRPICRO-NTUHNPAUSA-N 225.292 2.055 30 50 BEEA COc1cc2c(Cl)c(C#N)cnc2cc1O 22012779 QIORUBTUDLGIII-UHFFFAOYSA-N 234.642 2.474 30 50 BEEA in-vitro CC1(C)C[C@H](/N=C(/O)[C@@H](O)C2CCC2)CCO1 328597273 GLMTXJOFONXNET-MNOVXSKESA-N 241.331 2.062 30 50 BEEA CC(C)(C)c1cncc(OC[C@H]2CO2)c1 1857780237 WKILIKYRCWTEOI-NSHDSACASA-N 207.273 2.157 30 50 BEEA O=N[C@H]1C2(CCCC2)C(=O)N(O)[C@@]12C=CCC2 71779103 BKRKPLIAXGBUMK-JOYOIKCWSA-N 236.271 2.002 30 50 BEEA N#Cc1ccc(N2CCC=C(F)C2)nc1 272492480 KLVZSXDCONPIAQ-UHFFFAOYSA-N 203.220 2.017 30 50 BEEA C#CCCCCCNC(=O)c1cccc(O)c1O 1875299084 YGLDWZWAVVTAML-UHFFFAOYSA-N 247.294 2.021 30 50 BEEA C[C@@]1(C(=O)N[C@H](c2ccccc2)C2CCC2)CO1 1875325686 SREQAXLSOZGDPC-HIFRSBDPSA-N 245.322 2.433 30 50 BEEA CC#CC(=O)N[C@H](c1ccncc1)C1CCC1 1875366998 GZPMLLZXCOQWTC-AWEZNQCLSA-N 228.295 2.062 30 50 BEEA CCCCCCCCn1c(C)cc(=O)[nH]c1=O 2065297 VUXKIYFTEBSTQL-UHFFFAOYSA-N 238.331 2.206 30 50 BEEA biogenic C=CCNC(=S)Nc1ccccc1[C@H](C)O 2164106 FNQSHVYMXARHSD-VIFPVBQESA-N 236.340 2.212 30 50 BEEA C=CCOc1ccc(C=O)cc1OCC 2578517 JHYGKIUUKNSJTF-UHFFFAOYSA-N 206.241 2.463 30 50 BEEA in-vitro C=C(C)CNC(=S)NCc1ccccc1 4645011 SDDJJTKYPHBOGU-UHFFFAOYSA-N 220.341 2.227 30 50 BEEA COc1ccc(N/C(=N/N)c2ccccc2)cc1 6626437 PZQFQBIHMBFMOS-UHFFFAOYSA-N 241.294 2.428 30 50 BEEA CC(C)(C)OC(=O)Nc1nc(C#N)cs1 40448651 NCIFXFYMOYDWHW-UHFFFAOYSA-N 225.273 2.362 30 50 BEEA in-vitro CN(Cc1ccc2ccccc2c1)C(=O)[C@@H]1CO1 1875372913 PSEKVFGLJHCCEK-AWEZNQCLSA-N 241.290 2.197 30 50 BEEA O=C1c2ccccc2N[C@@H](c2ccco2)N1O 196115 WMAUAAJZSQZSJT-LLVKDONJSA-N 230.223 2.235 30 50 BEEA N#CCc1ccc(I)cc1 2528064 PNXWQTYSBFGIFD-UHFFFAOYSA-N 243.047 2.357 30 50 BEEA in-vitro CCC(CC)=NNS(=O)(=O)c1ccccc1 5081733 OTNZTGFBDQCSOB-UHFFFAOYSA-N 240.328 2.141 30 50 BEEA C=CCNS(=O)(=O)c1ccc(C(C)C)cc1 6726118 ZDBDMJXXJKCQPT-UHFFFAOYSA-N 239.340 2.274 30 50 BEEA C=CC[C@H](O)[C@](O)(CC=C)c1ccccc1 43198582 FGWYVQQNEZMLOY-KBPBESRZSA-N 218.296 2.387 30 50 BEEA N#Cc1ccccc1N1CCCCC1=O 55104359 XQOXRKQYFOZKRT-UHFFFAOYSA-N 200.241 2.075 30 50 BEEA C[C@@H](C[C@@H](C)O)Nc1ccc(C#N)cc1 125510561 KUVXFAIVOVKWCI-VHSXEESVSA-N 204.273 2.130 30 50 BEEA C=C1CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1 238147675 IDUPJBBZYMOVHP-VIFPVBQESA-N 241.287 2.027 30 50 BEEA C=CCC(C)(C)CN1CC[C@H](CC(=O)NC)C1 820449164 AYIZFNNFCNGJEY-GFCCVEGCSA-N 238.375 2.047 30 50 BEEA C[C@@]1(COc2ccc(-n3cccn3)cc2)CO1 1875325290 LDGXKYKBKAGKNJ-CYBMUJFWSA-N 230.267 2.040 30 50 BEEA O=C(O)C(=O)/C=C/c1ccc(Cl)cc1 1691342 RVSPZCGKZYTJOA-ZZXKWVIFSA-N 210.616 2.007 30 50 BEEA N#Cc1ccc(C(=O)N2CCCCC2)cc1 6401096 GOQGGRLSEMFETA-UHFFFAOYSA-N 214.268 2.184 30 50 BEEA C=C(C)CS(=O)(=O)Nc1ccc(F)cc1 225415479 GPHQVDMMOSALCO-UHFFFAOYSA-N 229.276 2.144 30 50 BEEA CCSC(N)=NN=Cc1ccccc1 245240107 LNMWDEFEGIDRLN-UHFFFAOYSA-N 207.302 2.088 30 50 BEEA CC(C)(O)C#C[C@@]1(C)CCCC(C)(C)O1 286605 YPIOECZVNPAIKU-CYBMUJFWSA-N 210.317 2.499 30 50 BEEA biogenic CC(=O)CC[C@@H](CC#N)C(C)(C)OC(C)=O 2516879 GYMQJDBBAFVHRZ-NSHDSACASA-N 225.288 2.227 30 50 BEEA Cc1ccc(Cn2cc(C#N)c([N+](=O)[O-])n2)cc1 4811165 UQNKPYBUBDWJON-UHFFFAOYSA-N 242.238 2.020 30 50 BEEA C=CC[C@@H]1C(=O)[C@H](OCOC)C[C@@H]2[C@H]1C2(C)C 71786737 IQEFLBJULKASKA-QCNOEVLYSA-N 238.327 2.413 30 50 BEEA C=CC1CCN(C(=O)C(CC)(CC)CN)CC1 161223586 VQYBWHKHIDSNKH-UHFFFAOYSA-N 238.375 2.176 30 50 BEEA Cc1ccccc1[C@H](C#N)N1CCO[C@@H](C)C1 170594285 PGCUBZZIYFGVCR-JSGCOSHPSA-N 230.311 2.280 30 50 BEEA N#CCCN(Cc1ccco1)C[C@@H]1CCOC1 170651317 CTTTWAOZCVBBOW-LBPRGKRZSA-N 234.299 2.032 30 50 BEEA CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C#N 207836794 NZUSVVISTGILKC-SSDOTTSWSA-N 232.230 2.155 30 50 BEEA C#Cc1ccc(OC)c(Br)c1 114356651 DKZNNVRSAHPVGF-UHFFFAOYSA-N 211.058 2.439 30 50 BEEA in-vitro CCCCCCCCCc1c(=N)o[nH][n+]1C 136666224 UCDNYHOKCYPHCZ-UHFFFAOYSA-N 226.344 2.205 30 50 BEEA C=CC[C@H](CO)Nc1ccc(F)cc1C#N 273286635 JTUPGCMSWQAFMA-LLVKDONJSA-N 220.247 2.046 30 50 BEEA C[C@H](C[C@@H]1CCCO1)/N=C(/O)c1cccnc1 330417369 BNXRDXZYWSLCSY-PWSUYJOCSA-N 234.299 2.344 30 50 BEEA Cc1cc(C)n(Cc2ccc(C#N)cc2)n1 8730525 MOQNDLNRSNAVGS-UHFFFAOYSA-N 211.268 2.420 30 50 BEEA C[C@H](N)C1CCN(Cc2ccc(C#N)cc2)CC1 110644785 ANBGPTQTJRIOMU-LBPRGKRZSA-N 243.354 2.117 30 50 BEEA C=CCNc1ccc(C(=O)NC)c(Cl)c1 174949869 XFCNPLPWLDNZJW-UHFFFAOYSA-N 224.691 2.298 30 50 BEEA Cc1coc(Sc2ccc(C#N)cn2)n1 225633344 AGBNUNGKWWUKGT-UHFFFAOYSA-N 217.253 2.401 30 50 BEEA Clc1ccc(/C=N/n2cnnc2)c(Cl)c1 61069 SKYRYHLHZWZTFM-LNKIKWGQSA-N 241.081 2.467 30 50 BEEA Cc1ccc(C)c(NC(=O)CSCC#N)c1 1910735 GPPPZXHIHGOFCN-UHFFFAOYSA-N 234.324 2.499 30 50 BEEA N#CCCN1CCC(C(F)(F)F)CC1 83879664 ZVKCRWNVONROAC-UHFFFAOYSA-N 206.211 2.174 30 50 BEEA N#Cc1cccc(OC(F)(F)F)c1N 238591513 ASESJAODYRLUSU-UHFFFAOYSA-N 202.135 2.039 30 50 BEEA COC(=O)C#Cc1ccc2ccccc2c1 330282 RSDUVDKHUSYMJW-UHFFFAOYSA-N 210.232 2.364 30 50 BEEA C=CCNC(=O)[C@@H](CC)Oc1ccccc1 4694362 XXAIQAFOIYAWAX-GFCCVEGCSA-N 219.284 2.146 30 50 BEEA COCCC/N=C(/S)NC1CCCCC1 8683701 GSJLRVBLMDYVAG-UHFFFAOYSA-N 230.377 2.231 30 50 BEEA C=CCCNC(=O)OCc1ccccc1 91692287 XPGHTZGJSXLLAF-UHFFFAOYSA-N 205.257 2.489 30 50 BEEA in-vitro CNc1cccc(B2OC(C)(C)C(C)(C)O2)c1 170004858 IIVFLSHLDVUCAZ-UHFFFAOYSA-N 233.120 2.028 30 50 BEEA C=CCNC(=O)c1cc(F)c(O)c(Cl)c1 184170222 GUQVFWFFZUGSSI-UHFFFAOYSA-N 229.638 2.101 30 50 BEEA CC(C)(C#N)CC(=O)OCC[C@H]1CCCCO1 225607634 HQTNJRLDFWQGFR-LLVKDONJSA-N 239.315 2.429 30 50 BEEA CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C=O)C2 1772717901 HSLBRTPICUZCQN-BREBYQMCSA-N 239.315 2.269 30 50 BEEA C=CCNS(=O)(=O)c1cc(C)c(C)cc1C 11566137 ZMPNOLMRKSSISP-UHFFFAOYSA-N 239.340 2.076 30 50 BEEA Cc1n[nH]cc1-c1ccc(F)cc1C#N 725272216 NREMIZIRZISOLK-UHFFFAOYSA-N 201.204 2.396 30 50 BEEA O=C([C@@H]1CO1)N1CCC(=Cc2ccccc2)CC1 1875373256 WZYWIHFYTIBMGV-AWEZNQCLSA-N 243.306 2.091 30 50 BEEA Cc1ccc(/C=N/n2c(C)nnc2C)cc1 228466 NKNKJQZXGXVLIU-MDWZMJQESA-N 214.272 2.086 30 50 BEEA Cc1n[nH]c(=S)n1/N=C/c1ccc(F)cc1 6557122 MZWDAEVXPZRJTQ-WUXMJOGZSA-N 236.275 2.270 30 50 BEEA CC1(C)OB(c2cccc(F)c2)OC1(C)C 169965019 VWBPPYBBVMPZOZ-UHFFFAOYSA-N 222.068 2.125 30 50 BEEA in-vitro COC(=O)c1ccc(C#C[Si](C)(C)C)c(O)c1 170000300 IGKWQEJDFVUAME-UHFFFAOYSA-N 248.354 2.408 30 50 BEEA C=CCN(C(=O)[C@@H]1CCCc2nc[nH]c21)C1CC1 1775987200 NOOOZZJDQFMMFP-LLVKDONJSA-N 245.326 2.007 30 50 BEEA N#Cc1cc(Br)c2cn[nH]c2c1 14984984 MECMIAFNEMHEPY-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA in-vitro C=CCC1(C(=O)Nc2cn[nH]c2)CCC1 188602975 AIHZXBUJLWPCOU-UHFFFAOYSA-N 205.261 2.095 30 50 BEEA N#Cc1ccc(Br)cc1[N+](=O)[O-] 1605949 IOBYLOUUUJPZEO-UHFFFAOYSA-N 227.017 2.229 30 50 BEEA in-vitro C=CCn1nnnc1NCc1ccccc1Cl 6856480 VPZUMRCPEIIZNH-UHFFFAOYSA-N 249.705 2.125 30 50 BEEA C=C(C)Cn1nc(C)c(CCC(=O)O)c1C 19702688 PDKKEWVZCJSJTI-UHFFFAOYSA-N 222.288 2.093 30 50 BEEA N#Cc1cccc(NC(=O)NC2CC=CC2)c1 162402627 VSQPZPKVRQFDSK-UHFFFAOYSA-N 227.267 2.398 30 50 BEEA C#CCN(C)C(=O)[C@H](C)Cc1cccc(F)c1 191117268 KTXRRHPQPKTEIG-LLVKDONJSA-N 233.286 2.096 30 50 BEEA C#C[C@](C)(CC)NC(=O)Cc1ccccc1 105093 MHDWGTMDKXUYML-CQSZACIVSA-N 215.296 2.147 30 50 BEEA C=CCOc1c(C)c(O)cc(C)c1C(=O)OC 3004195 IFKJTBJOBVVIER-UHFFFAOYSA-N 236.267 2.360 30 50 BEEA biogenic Oc1ccccc1/C=N/Nc1nccnc1Cl 4947212 RKXBLJFRZIEOIM-VIZOYTHASA-N 248.673 2.282 30 50 BEEA N#CCc1ccc(N)c(C(F)(F)F)c1 39018368 YDXIMGPJJXVQJF-UHFFFAOYSA-N 200.163 2.354 30 50 BEEA in-vitro CC1=C[C@@H]2C=C[C@@H]3[C@H]2[C@@H]1C(C#N)(C#N)C3(C#N)C#N 253590293 UQDCLDXBLHRLJM-QNWHQSFQSA-N 246.273 2.062 30 50 BEEA Cc1ccc(C(=O)C[n+]2ccc(C)cc2)cc1 1775914 NMQZEEWKWNPUMB-UHFFFAOYSA-N 226.299 2.474 30 50 BEEA CC1(O)CCN(c2ccc(C#N)cc2F)CC1 126750591 KEHMUFHUGDYMBB-UHFFFAOYSA-N 234.274 2.049 30 50 BEEA CC[C@H](CC(F)(F)F)/N=C(/O)c1cn[nH]c1 330864752 NMLUDKRKARXSNN-SSDOTTSWSA-N 235.209 2.445 30 50 BEEA C=CCc1cc2c(c(OC)c1OC)OCO2 57585 LIKYNOPXHGPMIH-UHFFFAOYSA-N 222.240 2.161 30 50 BEEA endogenous,in-man C=CCn1c(O)cc(=O)nc1SCCCC 59094912 OEXWTOSNTQJIIV-UHFFFAOYSA-N 240.328 2.027 30 50 BEEA C=C(C)C[C@H](C)C(=O)N1CCC[C@@H]1CC(=O)O 262918526 KGTKSWZTBSAPKD-WDEREUQCSA-N 239.315 2.054 30 50 BEEA C[C@@H]1CCN(c2c(C#N)nnc3ccccc23)C1 265837841 MQMUTNIORZEPGQ-SNVBAGLBSA-N 238.294 2.348 30 50 BEEA CC1(C#N)CCN(C(=O)C[C@@H]2C=CCC2)CC1 272549656 RBMGKJUMGKVBNZ-GFCCVEGCSA-N 232.327 2.495 30 50 BEEA C[C@@H]1CCC[C@H](OCC(=O)N[C@H](C)CC#N)C1 222062348 ANSMUZHJRHEFDS-UTUOFQBUSA-N 238.331 2.000 30 50 BEEA N#CC1([S@](=O)c2ccccc2)CCC1 230508318 HVQKGWBLRDLBJG-CQSZACIVSA-N 205.282 2.240 30 50 BEEA C=C(C)C(=O)Nc1cccc([N+](=O)[O-])c1 1387690 YBNBUAMVPCWORM-UHFFFAOYSA-N 206.201 2.109 30 50 BEEA COC(=O)CCCCB1OC(C)(C)C(C)(C)O1 170006952 IWXXFZWSYXRKBU-UHFFFAOYSA-N 242.124 2.422 30 50 BEEA CC#CC(=O)NC[C@@H]1CC[C@@H](C(F)(F)F)C1 1875377038 QHJVBCSIIBPEHV-RKDXNWHRSA-N 233.233 2.105 30 50 BEEA Cc1nc(C#N)c(C#N)nc1-c1ccccc1 337870 YKYXESCSPXPMKE-UHFFFAOYSA-N 220.235 2.195 30 50 BEEA C=CCNCc1nc(-c2ccc(C)cc2)no1 4487192 IVKAKEXDHHYOMQ-UHFFFAOYSA-N 229.283 2.321 30 50 BEEA COc1ccccc1NC1=CC(=O)CC1 22342267 JHFMGOFLXNJVPL-UHFFFAOYSA-N 203.241 2.354 30 50 BEEA N#C[C@@H]1[C@@H]2CC[C@H]1N(Cc1ccccc1)C2 34583623 DMTKPZZTUOSAFQ-MGPQQGTHSA-N 212.296 2.421 30 50 BEEA C#CCCC(=O)Nc1ccc(N2CCCC2)nc1 170091336 MASUGTYCLYQALX-UHFFFAOYSA-N 243.310 2.034 30 50 BEEA C[Si](C)(C)c1nn[nH]c1/C=N/c1ccccc1 224778582 MONKCNGJGQIKCX-UKTHLTGXSA-N 244.374 2.101 30 50 BEEA C=CCOc1ccc(C(=O)OCC)cc1 1868519 HRYWHQPVJCXFQR-UHFFFAOYSA-N 206.241 2.428 30 50 BEEA N#C[C@@H](Cc1ccccc1Cl)C(=O)O 2164032 KSLANAUEYUSFCF-MRVPVSSYSA-N 209.632 2.107 30 50 BEEA in-vitro C=CCc1ccc(OCCN(C)C)c(OC)c1 4913175 LSSPAGDTFDIFNO-UHFFFAOYSA-N 235.327 2.364 30 50 BEEA CC/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4976058 NFQHZOZOFGDSIN-BJMVGYQFSA-N 238.203 2.311 30 50 BEEA in-vitro CNCc1ccc(Oc2ncccc2C#N)cc1 74934408 NLMFUFQWKVDYPP-UHFFFAOYSA-N 239.278 2.465 30 50 BEEA CCC(CC)[C@H](O)CNc1nc(C)ccc1C#N 161403430 OIFAQDCECVKCGO-CYBMUJFWSA-N 247.342 2.471 30 50 BEEA CCC[C@H](B1OC(C)(C)C(C)(C)O1)C(=O)O 170007125 HGKRGUDTDRLDEA-QMMMGPOBSA-N 228.097 2.334 30 50 BEEA O=C1C=CC(=O)[C@@H]2[C@@H]1[C@H]1C[C@H]2C2=C1[C@H]1CC[C@H]2C1 254875482 VXFNOXTVNSOZTN-WIVPGUTPSA-N 240.302 2.303 30 50 BEEA CN(C)C=NC(=O)c1ccc(Cl)cc1F 1775955864 OVBNBWFXEOSSMY-UHFFFAOYSA-N 228.654 2.209 30 50 BEEA OCc1nccn1CC#Cc1ccc(Cl)cc1 2325879600 AKASLJOLISOMOJ-UHFFFAOYSA-N 246.697 2.081 30 50 BEEA C=CCn1c(-c2cccc(O)c2)n[nH]c1=S 17109536 HJQLMIYHKYNGRD-UHFFFAOYSA-N 233.296 2.499 30 50 BEEA C#CCCCNC(=O)OCc1ccccc1 71773587 DHYAMNUUKAEXKE-UHFFFAOYSA-N 217.268 2.326 30 50 BEEA C[Si](C)(C)C#C[C@@H](O)Cc1ccccc1 169981553 HBSGOYLLGQWALH-CYBMUJFWSA-N 218.372 2.471 30 50 BEEA in-vitro C=C[C@@H](C)OC(=O)c1cc(C(C)C)nn1C 187519651 QKGCNZWPVIIRID-SECBINFHSA-N 222.288 2.275 30 50 BEEA N#Cc1ccc(C(=O)N2C[C@H]3CCC[C@@H]32)s1 336305675 GCOSRQDMBSINIE-SCZZXKLOSA-N 232.308 2.244 30 50 BEEA CCOc1ccc(OC[C@@H]2CO2)c(C)c1 1875379687 URCUIXRUXKJDPS-NSHDSACASA-N 208.257 2.171 30 50 BEEA CC(=O)[C@H](C#N)C(=O)c1c(C)[nH]c2ccccc12 121103363 INBIDRKOHWHNJQ-NSHDSACASA-N 240.262 2.388 30 50 BEEA CN1CCC(B2OC(C)(C)C(C)(C)O2)CC1 169743481 IMLCYAZBMGOKQS-UHFFFAOYSA-N 225.141 2.174 30 50 BEEA in-vitro C[Si](C)(C)C#Cc1ccnc2c1OCCO2 169794002 QRNQIECCEMRADU-UHFFFAOYSA-N 233.343 2.082 30 50 BEEA in-vitro C=C(C)CN[C@H]1CCO[C@@H]1c1c(C)nn(C)c1C 275228411 CWZUJMVSXKUCQS-JSGCOSHPSA-N 249.358 2.033 30 50 BEEA CCC[C@@H]1Cc2c(sc(N)c2C#N)CO1 477122 FGTHHTWHWXEGFI-SSDOTTSWSA-N 222.313 2.443 30 50 BEEA CC1=NN([C@@H](C#N)c2cccs2)CC1 12416841 FPQBPDWBRXBCTR-VIFPVBQESA-N 205.286 2.394 30 50 BEEA Cc1cc(C#N)cc(Br)c1N 15443879 XSTLURJCYVPCNE-UHFFFAOYSA-N 211.062 2.211 30 50 BEEA CC(C)[C@H](C#N)NC(=O)[C@@H](C)c1ccccc1 228860477 MURFRUREQUBCAB-AAEUAGOBSA-N 230.311 2.454 30 50 BEEA CC(C)n1ccc(C(=O)NCC(C)(C)CC#N)n1 408520072 AATGZEUFVFAAFD-UHFFFAOYSA-N 248.330 2.134 30 50 BEEA COc1cccc(C(=O)C[n+]2cccc(C)c2)c1 5710705 JYENBHRDQXNPCA-UHFFFAOYSA-N 242.298 2.174 30 50 BEEA CCCCn1c(C)cc(C)c(C#N)c1=O 13731535 IOFDOQZVRUJILA-UHFFFAOYSA-N 204.273 2.137 30 50 BEEA C[C@H]1CCCC[C@H]1Nc1nccc(C#N)n1 231896053 GHAUMRQROIMNFE-GXSJLCMTSA-N 216.288 2.339 30 50 BEEA C[C@@]12CCN(CC3(C#N)CC3)C[C@H]1C2(F)F 336115081 IUCMRXUKIHJCKN-NXEZZACHSA-N 226.270 2.267 30 50 BEEA CC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(C)=O 14901 AMQHJMLYYMZWGV-UHFFFAOYSA-N 233.223 2.156 30 50 BEEA N#Cc1cc2cc(Br)ccc2[nH]c1=O 11956410 SYGLDUUIMYLBGH-UHFFFAOYSA-N 249.067 2.162 30 50 BEEA N#Cc1ccc(Br)cc1C=O 85224876 TWBKTVRLNPAITK-UHFFFAOYSA-N 210.030 2.133 30 50 BEEA in-vitro O=C(NCC[C@@H]1CC[C@@H]2O[C@H]2C1)c1ccccc1 254848487 JOWQMJSZCXFJIP-UBHSHLNASA-N 245.322 2.374 30 50 BEEA C=CC(=O)N1C[C@H]2CCCCC[C@@]2(C#N)C1 1776006345 UZFYAXHUQWTTJW-DGCLKSJQSA-N 218.300 2.105 30 50 BEEA CC1=CC(=O)C=C/C1=N\OC(=O)c1ccccc1 4989759 GDBJTNKPXIWUIG-FYWRMAATSA-N 241.246 2.285 30 50 BEEA N#CC1(C#N)[C@H]2C=CCC=CC=C[C@H]2C1(C#N)C#N 254489384 VAGZSGUNFSKNMU-OLZOCXBDSA-N 246.273 2.372 30 50 BEEA N#Cc1sccc1-c1ccc(C=O)cn1 725246370 WWHDQFVPIBYOGN-UHFFFAOYSA-N 214.249 2.494 30 50 BEEA C[C@H](CN[C@@H]1CCC[C@H](C#N)C1)N1CCCC1 952877777 VLRGCKHEPJDIDZ-HZSPNIEDSA-N 235.375 2.143 30 50 BEEA N#Cc1ccc(-n2nnc3ccccc32)cc1 276331 ZPMPCBBSLDFJLQ-UHFFFAOYSA-N 220.235 2.292 30 50 BEEA C=CCNC(=S)Nc1ccc(F)cc1 4725054 MNCNCZXSDPVOAJ-UHFFFAOYSA-N 210.277 2.298 30 50 BEEA CCc1nc(C#N)c(Br)nc1Cl 585671929 HCMXNBIQKDSVNF-UHFFFAOYSA-N 246.495 2.327 30 50 BEEA COc1ccc(NC=C2C(=O)CCCC2=O)cc1 444875 FCGQYVGDKUADNN-UHFFFAOYSA-N 245.278 2.313 30 50 BEEA N#C[C@@H]1CCN(c2ccc(Cl)cc2)C1=O 12336636 OKPAZZYGDHLPBU-QMMMGPOBSA-N 220.659 2.216 30 50 BEEA in-vitro CC(C)c1nccn1C[C@@H](C#N)CCC#N 151894014 HZYJQVJTWAUWAB-LLVKDONJSA-N 216.288 2.450 30 50 BEEA C=C(COCC)B1OC(C)(C)C(C)(C)O1 238258362 QEBDKFBJVZHWLP-UHFFFAOYSA-N 212.098 2.211 30 50 BEEA C[C@@H](CC#N)OC(=O)c1cccc([N+](=O)[O-])c1 1649093 MNJQYSGQUOONJM-QMMMGPOBSA-N 234.211 2.054 30 50 BEEA C=CCN(CP(=O)(OCC)OCC)C(C)=O 2904666 BUTIJOUJQHDJIH-UHFFFAOYSA-N 249.247 2.245 30 50 BEEA Cc1cccc([C@H](C#N)N2CCO[C@@H](C)C2)c1 170594287 UHSDVDYJNPRZDK-JSGCOSHPSA-N 230.311 2.280 30 50 BEEA CC1(C)OB(CC[C@H]2COC(=O)O2)OC1(C)C 197009532 KPNGGVXATZKWPV-QMMMGPOBSA-N 242.080 2.004 30 50 BEEA CC1(C)CC(C(=O)Nc2ncc(C#N)s2)C1 896490710 VYNXTJYYAUXPKB-UHFFFAOYSA-N 235.312 2.389 30 50 BEEA C=CCNC/C=C/COc1ccccc1 12343795 JRIWOILFUKJKDY-VOTSOKGWSA-N 203.285 2.397 30 50 BEEA CC1=NOC(=O)/C1=C/c1ccc(C)cc1 12410516 YXVQOTXQCWJCNJ-YRNVUSSQSA-N 201.225 2.311 30 50 BEEA N#Cc1nc(-c2ccccc2)oc1NCCCO 32593986 KUXYNDJKZHIHRT-UHFFFAOYSA-N 243.266 2.008 30 50 BEEA O/N=C1\CCCc2nc3ccccc3nc21 100164484 VTRYAOQPGFWWRM-RVDMUPIBSA-N 213.240 2.144 30 50 BEEA N#Cc1cc(Br)n2c1CCC2 259941466 FARCNZUUZGRTRT-UHFFFAOYSA-N 211.062 2.068 30 50 BEEA Cc1ccc(-c2cnc(C(=O)O)nc2)c(C#N)c1 675070038 OSOLXHJBPWVRGN-UHFFFAOYSA-N 239.234 2.022 30 50 BEEA Cc1nnn(/N=C/[C@@H]2CC[C@H]3C[C@H]3C2)c1C 2325761492 AIZFFDNCPOAWCV-MNNLHXGZSA-N 218.304 2.165 30 50 BEEA CCOC(=O)[C@H](C#N)c1ccc2ccccc2n1 392805 ZRSWXKLCOLZXRC-LLVKDONJSA-N 240.262 2.405 30 50 BEEA N#CCCS(=O)(=O)c1ccc(Cl)cc1 1569324 KNJUCPMNNQIKGG-UHFFFAOYSA-N 229.688 2.027 30 50 BEEA C=CCSc1nc(C)c(CC(=C)C)c(=O)[nH]1 13545125 GMZHMNPNYWZCHD-UHFFFAOYSA-N 236.340 2.475 30 50 BEEA CC1(C)CCCC2=C1C[C@@H]1C(=O)N(O)C(=O)[C@H]1C2 100479821 VCZDSIYBQKXBQV-UWVGGRQHSA-N 249.310 2.277 30 50 BEEA C=CC[C@]1(O)C(=O)[C@@]2(C)CC[C@H]1C2(C)C 101093279 RTVJNXJWIIUWJN-ZWKOPEQDSA-N 208.301 2.319 30 50 BEEA C=CC(=O)N(C)[C@H](C)c1cccc(C#N)c1 1346098948 FSLLXDFLRVAWKZ-SNVBAGLBSA-N 214.268 2.264 30 50 BEEA CCN(C[C@H]1CCCCO1)c1cccc(C#N)n1 1529194593 ANKSYHBVKYSJDY-CYBMUJFWSA-N 245.326 2.349 30 50 BEEA CC1=C(B2OC(C)(C)C(C)(C)O2)CCC1=O 1775955927 XMYCQNIQHWDRTP-UHFFFAOYSA-N 222.093 2.297 30 50 BEEA CC1(C)CCC(Cn2nc(N)c(C#N)c2N)CC1 1775998929 MHSGGXPUFDSZKZ-UHFFFAOYSA-N 247.346 2.136 30 50 BEEA C[C@H]1CCC[C@H](C)N1CC#CC(C)(C)O 197977 RCTTWLVFPRFKCS-RYUDHWBXSA-N 209.333 2.024 30 50 BEEA C=CCNC(=O)/C=C/c1cc(OC)ccc1OC 1808057 NSYJTTAOJCVKOF-VMPITWQZSA-N 247.294 2.019 30 50 BEEA C#CC(C)(C)C(=O)OCc1ccccc1 2506556 IVGCYRWSEREWFF-UHFFFAOYSA-N 202.253 2.389 30 50 BEEA in-vitro C=CCn1nc(C)c(Br)c1C 32916917 IXFANQSEPSHPIG-UHFFFAOYSA-N 215.094 2.448 30 50 BEEA in-vitro C[C@@H]1C[C@H](C=O)CCN1C(=O)OC(C)(C)C 138412137 LTVKOAXXMXYLCK-NXEZZACHSA-N 227.304 2.221 30 50 BEEA in-vitro O=C1c2ccccc2NC2(CCCC2)N1O 445000 VZDYXYFVZSCWOP-UHFFFAOYSA-N 218.256 2.214 30 50 BEEA C/C(=N/NC(N)=S)c1ccc2ccccc2c1 5503009 PMXAAMWMXCVPGX-DHDCSXOGSA-N 243.335 2.397 30 50 BEEA C#C[C@@H](CCC)NC(=O)Cc1ccc(F)cc1 233295520 UWEUALOQEPTZJS-ZDUSSCGKSA-N 233.286 2.286 30 50 BEEA C=C(C)CNC(=O)Nc1cn(C)nc1C(C)C 280861033 XZECBQVUCJDCOW-UHFFFAOYSA-N 236.319 2.241 30 50 BEEA C#C[C@H](N[C@H](C)[C@H]1CCOC1)c1ccccc1 383304069 MIWVTMBDOGMGSV-SNPRPXQTSA-N 229.323 2.376 30 50 BEEA C#CCC[C@H](O)CN[C@@H](C)Cc1ccccc1F 717863032 ZWSSZVHVIWXVFL-JSGCOSHPSA-N 249.329 2.121 30 50 BEEA CC(C)(C)OC(=O)N1CCC[C@H](C#N)C1 2385978 UEFZTXGFHKPSFS-SECBINFHSA-N 210.277 2.157 30 50 BEEA in-vitro CC1(C)CCc2nc(S)c(C#N)cc2C1=O 6763520 HBXDVYXABWKSOX-UHFFFAOYSA-N 232.308 2.397 30 50 BEEA COC(=O)/C(Cl)=N/Nc1ccccc1C 104497443 ABRATOLIWLJHJQ-LCYFTJDESA-N 226.663 2.132 30 50 BEEA Cc1ccc(C(=O)/C=C/N(C)C)cc1[N+](=O)[O-] 111184031 KIWJAMPSPWIQJA-VOTSOKGWSA-N 234.255 2.161 30 50 BEEA Cc1nsc(N2C[C@H]3[C@@H](C2)C3(C)C)c1C#N 283752555 LHQWYSYVJKMTKB-AOOOYVTPSA-N 233.340 2.415 30 50 BEEA CC#CC(=O)NC[C@@H]1C[C@@H]1Cc1ccccc1 1124043457 FJWHTRGMBPRGQX-KBPBESRZSA-N 227.307 2.005 30 50 BEEA CC(C)(C)OC(=O)N[C@]1(C=O)CCC[C@H]2C[C@@H]21 1772716406 NYJIPAYHFZIPKD-KWBADKCTSA-N 239.315 2.269 30 50 BEEA O=C(O)c1cc(C#Cc2ccccc2)ccc1O 2525637 KMDHRTJLNUICNY-UHFFFAOYSA-N 238.242 2.490 30 50 BEEA C#CCN(C)C(=O)c1coc(-c2ccccc2)n1 191172784 APARASZRDLMSRH-UHFFFAOYSA-N 240.262 2.047 30 50 BEEA NC(=O)c1ccccc1N/C=C1/CCCCC1=O 18101528 KHTRJRPNPUBQOC-KTKRTIGZSA-N 244.294 2.224 30 50 BEEA N#Cc1cc(F)ccc1I 26893827 JNMCSVPQIRBNQQ-UHFFFAOYSA-N 247.010 2.302 30 50 BEEA CCOC(=O)/C(Cl)=N/Nc1ccccc1 59640836 LZCJYKSOIZQABU-LCYFTJDESA-N 226.663 2.214 30 50 BEEA N#Cc1cnc(N2CCC[C@H]2CF)c(F)c1 334647208 OMCLUBHFLJOIDN-VIFPVBQESA-N 223.226 2.031 30 50 BEEA C#Cc1ccc(CN[C@H](C)[C@H]2CCOC2)cc1 585079554 YCGABWSJSUBJRD-DOMZBBRYSA-N 229.323 2.183 30 50 BEEA CC#CC(=O)NC(C)(C)Cc1ccccc1OC 801150912 FQOBRQLKIVIRNY-UHFFFAOYSA-N 245.322 2.156 30 50 BEEA C=CCOc1ccccc1NC(=O)CCC(=O)O 9814902 LDGYYNGALQQRII-UHFFFAOYSA-N 249.266 2.055 30 50 BEEA Cc1ccc(C)c([C@@H](C)NC(=O)CC#N)c1 13522941 AKANYZXWSQQZEB-LLVKDONJSA-N 216.284 2.394 30 50 BEEA CC(C)C[C@@H](/N=C(\O)OC(C)(C)C)C(=O)O 82069868 MDXGYYOJGPFFJL-MRVPVSSYSA-N 231.292 2.215 30 50 BEEA in-vitro COC(=O)c1ccc(C#N)cc1C(F)(F)F 96032054 ORSCXFCEOUGZFK-UHFFFAOYSA-N 229.157 2.364 30 50 BEEA in-vitro CCn1ncc(/C=C/C(=O)C2CC2)c1C 373733 CDAAKQQEWULYJM-VOTSOKGWSA-N 204.273 2.204 30 50 BEEA C=CCOc1ccc(C(=O)OCC)c(O)c1 2173111 SITFFDHDTRYWOC-UHFFFAOYSA-N 222.240 2.134 30 50 BEEA C[C@H]1C[C@H]1C(=O)Nc1ccccc1C#N 6699281 OXEUXVRZKNCSAM-WCBMZHEXSA-N 200.241 2.153 30 50 BEEA Cc1ccc(CNC(=O)N2CCC[C@@H](C#N)C2)o1 426477975 HMYMEQUDSFNGDQ-NSHDSACASA-N 247.298 2.033 30 50 BEEA CCc1cc2ccccc2c[n+]1CC(C)=O 2810096 YAEINFZZLKYXOQ-UHFFFAOYSA-N 214.288 2.279 30 50 BEEA C[C@H]1CCCN(c2ccc(N)cc2C#N)C1 20135168 BXPICFRHZQFQKY-JTQLQIEISA-N 215.300 2.377 30 50 BEEA CC(NCCc1ccccc1)=C1C(=O)CCC1=O 100614727 DFOZIWIMQIAZHA-UHFFFAOYSA-N 243.306 2.025 30 50 BEEA C=C(C)CN[C@H](c1nccn1C)C1CC1 130786906 PVLYUZMNYFCIIP-NSHDSACASA-N 205.305 2.037 30 50 BEEA COC(=O)c1c(Br)cccc1C#N 238802369 KPDYUNUPSUHYJM-UHFFFAOYSA-N 240.056 2.107 30 50 BEEA in-vitro C=C1C(=O)O[C@]23[C@@H](CC[C@]4(C)O[C@@H]42)[C@@H](C)CC[C@H]13 254449660 QWQSMEDUZQDVLA-YEXBOVADSA-N 248.322 2.452 30 50 BEEA C[Si]1(C)[C@H]2CC[C@H]1[C@H]1C(O)=CC(=O)[C@@H]21 257359074 YFKVDKJVUYFKFY-MMWGEVLESA-N 208.333 2.500 30 50 BEEA COc1ccc(/C=C/C(=O)/C=C/N(C)C)cc1 1389305 CBUFWNOYKAVVIK-QPABKMLOSA-N 231.295 2.353 30 50 BEEA CC(=O)/C=C/c1ccc(/C=C/C(C)=O)[nH]1 2519628 BBFMFYVOJZTDRA-GGWOSOGESA-N 203.241 2.219 30 50 BEEA C/N=C(/NCc1ccccc1)NCc1ccco1 849040401 JDRCXHPYBYEVFE-UHFFFAOYSA-N 243.310 2.145 30 50 BEEA Cn1nc(-c2cccc(C#N)c2)nc1C1CC1 2100544979 DMTWFBAQQQYADW-UHFFFAOYSA-N 224.267 2.231 30 50 BEEA N#Cc1c(N)ccc(Br)c1F 4290340 GGJQZVKWAKHTLK-UHFFFAOYSA-N 215.025 2.042 30 50 BEEA in-vitro O=[N+]([O-])c1cccc(/C(=N/O)N2CCCCC2)c1 4975519 ZZFZWDQCNVOLFG-SEYXRHQNSA-N 249.270 2.217 30 50 BEEA N#Cc1c(Nc2ccc(F)cc2)ccnc1N 22023398 NBUWANTYUGTCOO-UHFFFAOYSA-N 228.230 2.418 30 50 BEEA C/C(=N\O)c1cc(Br)ccc1O 36456841 GGRZFWDSJRGFPI-BJMVGYQFSA-N 230.061 2.353 30 50 BEEA CC1=C(C)[C@]2(C)[C@]3(C)O[C@@]3(C)[C@@]2(C)C1=O 216171183 LNOMNTVPMSFBPH-CYDGBPFRSA-N 206.285 2.479 30 50 BEEA CC[C@@H](CC#N)NC(=O)c1nc[nH]c1C(C)(C)C 585089521 UIIBVCAEZBQDKD-VIFPVBQESA-N 248.330 2.129 30 50 BEEA N#Cc1ccc(C#N)c(OC(F)(F)F)c1 167285 SIJNPBWOOSQUOS-UHFFFAOYSA-N 212.130 2.329 30 50 BEEA in-vitro COC(F)(F)C(F)(F)C(F)(F)F 2379384 NOPJRYAFUXTDLX-UHFFFAOYSA-N 200.053 2.423 30 50 BEEA Cc1cc(C(=O)N(CCC#N)CC2CC2)co1 186627018 OYHZAATZXVFPSR-UHFFFAOYSA-N 232.283 2.354 30 50 BEEA C[C@@H](NC(=O)[C@@H]1CO1)c1ccc2c(c1)CCCC2 1875372311 CMTZJOSLGUCZHR-YGRLFVJLSA-N 245.322 2.141 30 50 BEEA N#CC[C@H]1CCC(=O)N1Cc1ccccc1 2569599 ALFHJBBHXKYUNR-GFCCVEGCSA-N 214.268 2.091 30 50 BEEA CCOC(=O)[C@H]1O[C@]1(c1ccccc1)C1CC1 43762841 MDROTUXAOVDZJT-TZMCWYRMSA-N 232.279 2.254 30 50 BEEA N#Cc1cccc(N2CCC3(CCCO3)CC2)n1 71755406 NZFRBFHLTGHYEI-UHFFFAOYSA-N 243.310 2.103 30 50 BEEA C[C@@H](C#N)NC(=O)c1cccc(C(F)F)c1 171473875 XRQAGDGPPKDOSS-ZETCQYMHSA-N 224.210 2.266 30 50 BEEA CCC[C@]1(C(=O)OCC)OC12CCCC2 212072242 JUHODNAAEHJOMD-GFCCVEGCSA-N 212.289 2.431 30 50 BEEA C#Cc1ccc(CNCc2cnn(CC)c2)cc1 290487842 VTDNQUSZXLYGLH-UHFFFAOYSA-N 239.322 2.174 30 50 BEEA C=CCN1CCC[C@@H]1c1cnn(C)c1C 367256245 UNNOTLNTPPFLQJ-GFCCVEGCSA-N 205.305 2.051 30 50 BEEA CC#CC(=O)N[C@@H](C)[C@H](C)Oc1ccccc1F 1875363074 FXRNZISDENQLRV-QWRGUYRKSA-N 249.285 2.121 30 50 BEEA CCCOC(=O)c1ccc(OCC#N)cc1 1776904 ZWEGLRXDWOULCD-UHFFFAOYSA-N 219.240 2.156 30 50 BEEA biogenic C#CCN1C(=O)S/C(=C/c2ccccc2)C1=O 4819537 QVBZDAIQYYRIMZ-PKNBQFBNSA-N 243.287 2.356 30 50 BEEA C=C(C)CCNC(=O)N1CC[C@](C)(F)C1 334786651 JIFFYMGNEDTFBU-NSHDSACASA-N 214.284 2.096 30 50 BEEA C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)C=C(C)[C@@H]12 5202250 SKNVIAFTENCNGB-BPNCWPANSA-N 244.290 2.340 30 50 BEEA biogenic,in-vivo N#Cc1cnc2cnc(F)cc2c1Cl 38540246 XJFIAYNKSIJCTA-UHFFFAOYSA-N 207.595 2.294 30 50 BEEA in-vitro CC(=O)c1ccc(B2O[C@@H](C)CC(C)(C)O2)cc1 169806782 RVTCCIACRKFFJV-JTQLQIEISA-N 246.115 2.188 30 50 BEEA in-vitro C=C(C)CN1CCC[C@@H]1CN(C(C)=O)C1CC1 328622637 BKKZKAMROOGTAJ-CQSZACIVSA-N 236.359 2.038 30 50 BEEA N#Cc1cncc(N2CCC[C@@H]2C2CCC2)n1 333770213 FGLBYQAMFOTRIK-GFCCVEGCSA-N 228.299 2.117 30 50 BEEA C/C(=N\NC(=S)N1CCCC1)c1ccccc1 12343274 QWQLAYAPMSNCCV-SDNWHVSQSA-N 247.367 2.381 30 50 BEEA CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 13137084 QEMPGPIZKSTYKP-UHFFFAOYSA-N 243.291 2.030 30 50 BEEA C[C@@H]1C[C@@H](C=O)CCN1C(=O)OC(C)(C)C 138412319 LTVKOAXXMXYLCK-ZJUUUORDSA-N 227.304 2.221 30 50 BEEA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2C=O 143378385 BZDUCVSSUFQWCA-ZACCUICWSA-N 239.315 2.078 30 50 BEEA CC1=CCC[C@H](C)[C@H]1CN1CCOC[C@H]1C#N 225514471 OTLGOIKCYUUODY-MJBXVCDLSA-N 234.343 2.203 30 50 BEEA CC(C)c1n[nH]c2c1C(=NN)c1ccccc1-2 245240103 LKTBYYUYDWFRHZ-UHFFFAOYSA-N 226.283 2.225 30 50 BEEA O=C([C@@H]1CO1)N1CCC[C@@H](c2ccccc2)CC1 1875373340 YTTPPLYOXUJIAQ-KGLIPLIRSA-N 245.322 2.182 30 50 BEEA Cc1ccc(/C(O)=N/c2ncn[nH]2)c(Cl)c1 458283 APPJRPBAZGFSID-UHFFFAOYSA-N 236.662 2.403 30 50 BEEA Cc1cc(C(=O)Nc2ccccc2C#N)no1 6700113 GKLPYFCWBBSYRV-UHFFFAOYSA-N 227.223 2.107 30 50 BEEA CC(C)COc1ccc(C(=O)O)cc1C#N 75629605 NPSZYDWVXISOEH-UHFFFAOYSA-N 219.240 2.291 30 50 BEEA in-vitro C=C(C)CN(C)[C@@H]1CCc2ccccc2NC1=O 192167533 NXJJXRGQKJXRFU-CQSZACIVSA-N 244.338 2.448 30 50 BEEA C[N@@+]12CCCC[C@H]1[C@@H](COCCC#N)CCC2 252462129 QARMSOSZILCYGF-YCPHGPKFSA-N 237.367 2.326 30 50 BEEA biogenic N#Cc1c(Br)cc(F)cc1C(=O)O 263625262 YDTJWVZBEMPPAO-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA CC(C)Nc1cc(C#N)sc1[N+](=O)[O-] 407110551 HHVNCRAMWZTSCP-UHFFFAOYSA-N 211.246 2.348 30 50 BEEA N#Cc1ccc(-c2nnc3n2CCCC3)cc1 749739834 HDPUVKVGFJKUKN-UHFFFAOYSA-N 224.267 2.153 30 50 BEEA CCCCCCCCOS(=O)(=O)O 2015925 UZZYXUGECOQHPU-UHFFFAOYSA-N 210.295 2.166 30 50 BEEA biogenic,in-vitro C#CCNC(=O)c1c(-c2ccccc2)noc1C 2550041 NNPQQESTLLHJQN-UHFFFAOYSA-N 240.262 2.013 30 50 BEEA N#Cc1cnc2[nH]cc(Br)c2c1 44712778 ZEGVAWKWFXUSRV-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA in-vitro C#C[C@H]1CCCCN1C(=O)OC(C)(C)C 72208564 OLYLUYXEZAJXAC-JTQLQIEISA-N 209.289 2.409 30 50 BEEA in-vitro O=C(C(F)(F)F)C(F)(F)C(F)(F)F 100040293 QJPLLYVRTUXAHZ-UHFFFAOYSA-N 216.027 2.315 30 50 BEEA CC(C)=C1[C@H]2[C@@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@H]1[C@@]61O[C@@]521 257358747 WEDWFOJACQRTHE-DJKFGVHFSA-N 212.292 2.232 30 50 BEEA C[C@]1(O)CCCC[C@@H]1[C@H]1CCCN1CCC#N 346711009 XODQRVSHNJIQCG-MCIONIFRSA-N 236.359 2.306 30 50 BEEA C=CCNC(=O)Cc1ccc(CC)cc1 71754978 POXWYQWSJLSQBS-UHFFFAOYSA-N 203.285 2.094 30 50 BEEA N#Cc1cnccc1N1[C@H]2CC[C@H]1CC1(C2)N=N1 1775998907 KIGFSNPYCMTLHF-QWRGUYRKSA-N 239.282 2.247 30 50 BEEA CNc1oc(-c2ccccc2F)nc1C#N 468185 JRIUAFLACLGCNU-UHFFFAOYSA-N 217.203 2.394 30 50 BEEA O[C@@H](C#C[C@H](O)c1ccccc1)c1ccccc1 1571031 JYKDEDMACOKPEM-HOTGVXAUSA-N 238.286 2.457 30 50 BEEA CCCO/C(O)=N/c1nnc(CCC)s1 2848963 RRDGNQCSDRVDKD-UHFFFAOYSA-N 229.305 2.463 30 50 BEEA N#Cc1cccnc1Oc1ccc2c(c1)OCO2 4710808 APIBDRMLSXYGKZ-UHFFFAOYSA-N 240.218 2.474 30 50 BEEA COC(=O)/C(=C\c1ccc(Cl)cc1)[N+](=O)[O-] 5023801 QMLUXZLOTGEGEJ-RMKNXTFCSA-N 241.630 2.131 30 50 BEEA C[C@]1(C#N)CCC(=O)N1Cc1ccccc1 71773656 BFAAFNNJCNAZHM-CYBMUJFWSA-N 214.268 2.091 30 50 BEEA CNc1ccc(Br)cc1C#N 96373592 SNCBXJLGIWYANH-UHFFFAOYSA-N 211.062 2.362 30 50 BEEA in-vitro Cc1ccc([C@@H]2CC(=O)C=C(N)C2)s1 100783214 DLVPMJSJGFAGGG-QMMMGPOBSA-N 207.298 2.346 30 50 BEEA C=CCCCN(C)C(=O)c1cc(O)cc(O)c1 134159049 GTXKZDXKYOGQME-UHFFFAOYSA-N 235.283 2.136 30 50 BEEA C#CC1(O)CCN(CCCc2ccccc2)CC1 220483389 PIUVOXZQYZZVCD-UHFFFAOYSA-N 243.350 2.079 30 50 BEEA OC1=NC[C@H](/N=C(/O)[C@@H]2Cc3ccccc32)C1 329472489 ZKYGVCAGWGFPIM-MWLCHTKSSA-N 230.267 2.012 30 50 BEEA CCc1n[nH]c(=S)n1/N=C/c1ccc(O)cc1 968486 VALMTGAZUIMOKI-KPKJPENVSA-N 248.311 2.091 30 50 BEEA O=CC1CCN(c2ncnc3ccsc23)CC1 12370758 YGMBYHWGCCTCNN-UHFFFAOYSA-N 247.323 2.107 30 50 BEEA C=C(C)CNC(=O)N[C@H](C)c1ccc(C#N)cc1 156649238 SJHTVUATIIXTTC-LLVKDONJSA-N 243.310 2.495 30 50 BEEA CCOC(=O)CCB1OC(C)(C)C(C)(C)O1 169904466 OSBBNOTZLRIDPR-UHFFFAOYSA-N 228.097 2.032 30 50 BEEA in-vitro CC(C)(C)OC[C@@H](C#N)NC(=O)OC(C)(C)C 238113688 SJJOECCNWILPJF-SECBINFHSA-N 242.319 2.218 30 50 BEEA COc1ccnc(-c2cccc(C#N)c2)n1 67605270 YUATYASWRPTPCY-UHFFFAOYSA-N 211.224 2.024 30 50 BEEA N#CCc1ccc(NC(=O)c2cccnc2)cc1 37236 YBWMVRXELYLUTJ-UHFFFAOYSA-N 237.262 2.400 30 50 BEEA CN(C(=O)c1ccc(Cl)cc1)C(=S)C#N 401693 KSJHLBZGSTZVJJ-UHFFFAOYSA-N 238.699 2.263 30 50 BEEA C#CCCn1c(=O)sc2ccccc21 179272648 SYIOAESSCPVHBT-UHFFFAOYSA-N 203.266 2.086 30 50 BEEA CC(C)(C)N1CC[C@H](Nc2cc(C#N)ccn2)C1 693852384 LFIRTCAJNXFVBM-LBPRGKRZSA-N 244.342 2.238 30 50 BEEA CCN(CC)CC#C[C@@H](O)c1ccccc1 2493676 IUBSFDOHSKQPQS-CQSZACIVSA-N 217.312 2.065 30 50 BEEA N#Cc1ccc(C(=O)Nc2nccs2)c(F)c1 4841577 MXKZEXMOUIIPGA-UHFFFAOYSA-N 247.254 2.406 30 50 BEEA O=[N+]([O-])c1ccc(/C(=N/O)c2ccncc2)cc1 5090928 TYDYGEJHWWNQMC-OWBHPGMISA-N 243.222 2.216 30 50 BEEA N/N=C1/NC2(CCCCC2)Cc2ccccc21 5731591 WEDZEZCVYZZPRL-UHFFFAOYSA-N 229.327 2.156 30 50 BEEA COc1csc(B2OC(C)(C)C(C)(C)O2)c1 170002885 OARKIKSUMIRHJG-UHFFFAOYSA-N 240.133 2.056 30 50 BEEA N#CCNC(=O)c1cccc2ccsc12 386237171 NVRBNAVBKCUVPJ-UHFFFAOYSA-N 216.265 2.155 30 50 BEEA N#C[C@H]1CCCN1C(=O)OCc1ccccc1 2559750 AUVGQGIWVNDVSL-GFCCVEGCSA-N 230.267 2.311 30 50 BEEA in-vitro C=CCNc1ncnc2cc(OC)c(OC)cc12 4060364 CSWSXBIMJWCAFI-UHFFFAOYSA-N 245.282 2.245 30 50 BEEA Cc1cccc(N2CCC(/N=C/N(C)C)=N2)c1 12410231 WNLWQXPSPUDQGA-GXDHUFHOSA-N 230.315 2.109 30 50 BEEA Cc1c(C)c(=O)n2c([nH]c3ccccc32)c1C#N 14163626 FWPVZPAUJVFRFD-UHFFFAOYSA-N 237.262 2.269 30 50 BEEA C[C@@H](CC=O)NC(=O)c1ccc(Cl)cc1 71786949 CIURLBZXVDEBCC-QMMMGPOBSA-N 225.675 2.047 30 50 BEEA C=C(C)CNC(=O)Nc1nnc(CCC)s1 156193010 XRCAFPYRMXCDPK-UHFFFAOYSA-N 240.332 2.188 30 50 BEEA C#C[C@H](CCC)NC(=O)c1ccccc1OC 233358597 ZIGLCDIMXNDNEL-LLVKDONJSA-N 231.295 2.227 30 50 BEEA CCC[C@@H](C#CCN1CCCCC1)OC(C)=O 51742 NUFWBIMQOSXYKM-AWEZNQCLSA-N 237.343 2.208 30 50 BEEA Nc1ccccc1C#Cc1ccccc1N 401292 OOQJQODANDEQOT-UHFFFAOYSA-N 208.264 2.251 30 50 BEEA Cc1ccc(C#N)cc1I 12957441 YGXPQBKQVKASBM-UHFFFAOYSA-N 243.047 2.471 30 50 BEEA in-vitro C[Si]1(C)[C@H]2CC[C@H]1[C@@H]1C(O)=CC(=O)[C@H]12 216470944 YFKVDKJVUYFKFY-NAKRPEOUSA-N 208.333 2.500 30 50 BEEA N#CCN1CC[C@@H](c2ccc(F)cc2)C1 268050768 VACNNOGGFXSJEO-LLVKDONJSA-N 204.248 2.139 30 50 BEEA C=C(CNC(C)(C)c1cccc(F)c1)C(=O)O 2325852281 YUUBGIGMHBNFNG-UHFFFAOYSA-N 237.274 2.291 30 50 BEEA C[C@@H]1C[C@H](C(F)(F)F)n2ncc(C#N)c2N1 2766493 STXCXNZYLFKKMF-IYSWYEEDSA-N 230.193 2.062 30 50 BEEA O=C1/C(=C\c2ccccc2)N2CCC1CC2 32581205 RBGFDYWXBIXLSF-JLHYYAGUSA-N 213.280 2.322 30 50 BEEA O=C(OCc1ccccc1)N1CCC2(CC1)CO2 39370473 FDDADAAYFIUZLX-UHFFFAOYSA-N 247.294 2.188 30 50 BEEA in-vitro C=CC/N=C(/N)N[C@@H]1C[C@H]1C1CCCCC1 170642333 USRNBHCBLDEAOU-NWDGAFQWSA-N 221.348 2.046 30 50 BEEA COCCN(CCC#N)[C@@H]1C[C@H]2CC[C@H]1C2 239653908 BLNWBSIUXQXXSM-RWMBFGLXSA-N 222.332 2.037 30 50 BEEA CC(=C1C(=O)c2ccccc2C1=O)N1CCCC1 435072 YIFCNJMHHOSEIX-UHFFFAOYSA-N 241.290 2.435 30 50 BEEA Cc1ccc(C(=O)C[n+]2ccccc2)cc1 1667431 QHYBBPZKHBFQKC-UHFFFAOYSA-N 212.272 2.165 30 50 BEEA C[C@]1(O)CCCC[C@H]1[C@H]1CCCN1CCC#N 346711010 XODQRVSHNJIQCG-MJBXVCDLSA-N 236.359 2.306 30 50 BEEA C=CCN1CCC[C@H]1c1cnn(C)c1C 367256246 UNNOTLNTPPFLQJ-LBPRGKRZSA-N 205.305 2.051 30 50 BEEA c1ccc(CN=C2NC[C@H]3CCCC[C@H]3N2)cc1 1875278724 YAOBMUDSVQKGHJ-ZIAGYGMSSA-N 243.354 2.294 30 50 BEEA CO[C@H](C)CN[C@H](C)c1ccc(C#N)cc1 164074264 FTWXTJGGQNSKAI-GHMZBOCLSA-N 218.300 2.244 30 50 BEEA CC(C)(C#N)C[C@H](O)CN1C[C@H]2CC[C@@H](C2)C1 598599742 QPRLECHQUOTDTL-AVGNSLFASA-N 236.359 2.019 30 50 BEEA N#Cc1ccc(F)c(Br)c1 157195 JKCYKISVUIVZCS-UHFFFAOYSA-N 200.010 2.460 30 50 BEEA biogenic,in-vitro N#CC[C@@H]1CCN(Cc2ccccc2)C1 39214378 HYBXAXKMVJEWHM-CYBMUJFWSA-N 200.285 2.422 30 50 BEEA N#C[C@@H]1CCN(C(=O)OCc2ccccc2)C1 39952268 WNULFIVJZGZMEY-LBPRGKRZSA-N 230.267 2.169 30 50 BEEA in-vitro CC(C)n1ccc(B2OC(C)(C)C(C)(C)O2)c1 169983680 DYJJTDOXJUGTTN-UHFFFAOYSA-N 235.136 2.368 30 50 BEEA N#CCN[C@H]1CCCC[C@H]1C(F)(F)F 307200437 DDNGVJOHOPXROZ-SFYZADRCSA-N 206.211 2.221 30 50 BEEA C#C[C@H](N[C@H](C)[C@@H]1CCOC1)c1ccccc1 383304070 MIWVTMBDOGMGSV-YUELXQCFSA-N 229.323 2.376 30 50 BEEA COC(=O)[C@@H](C#N)Cc1ccccc1Cl 56766 UINYMUPWCAHBKX-SECBINFHSA-N 223.659 2.195 30 50 BEEA C(=N/CC1CCNCC1)\c1ccccc1 36459604 OTYCRQJZOXMPSK-XNTDXEJSSA-N 202.301 2.105 30 50 BEEA N#CC1(C#N)[C@H]2/C=C\C=C/C/C=C\[C@@H]2C1(C#N)C#N 101137817 VAGZSGUNFSKNMU-GJVJTVEGSA-N 246.273 2.372 30 50 BEEA C#CCN1CCC[C@@H]1COC(=O)[C@H]1CC[C@H](C)C1 776518304 UDGJFRHBXBGELK-MELADBBJSA-N 249.354 2.063 30 50 BEEA COc1ccc2[nH]c3c(c2c1)CCC/C3=N\N 504352 PNNZEUNXMCNLOQ-FOWTUZBSSA-N 229.283 2.176 30 50 BEEA N#CCCSCc1ccc(C(=O)O)o1 2836686 KXHJJUBTIZNZRR-UHFFFAOYSA-N 211.242 2.125 30 50 BEEA C[C@H]1[C@H]2C[C@@H]([C@H](CN(C)C)/C2=N/O)C1(C)C 100695242 RBUXPEMEPZKZHZ-CCVBZSBMSA-N 224.348 2.306 30 50 BEEA CO[C@H](CNc1cc(C#N)ccn1)C(C)(C)C 288471286 QKMKYZCFHSTWOH-LLVKDONJSA-N 233.315 2.426 30 50 BEEA O=C(N[C@H](c1ccccc1)C1CCC1)[C@H]1CO1 1875373333 YSEIITYVJMECGJ-CHWSQXEVSA-N 231.295 2.043 30 50 BEEA CN(C)/C=C/C(=O)/C=C/c1cccs1 142473 VZONDMKKYNJRQF-BSWSSELBSA-N 207.298 2.406 30 50 BEEA N#Cc1c(F)ccc([N+](=O)[O-])c1Cl 159420 XVANGCBQAQNWOS-UHFFFAOYSA-N 200.556 2.259 30 50 BEEA N#CCc1cccc(I)c1 2390022 LVOKGAHCTHNWIL-UHFFFAOYSA-N 243.047 2.357 30 50 BEEA in-vitro CC1(C)Cc2ccccc2C(/C=N\O)=N1 12416834 IFLDNXUVZGBOPH-JYRVWZFOSA-N 202.257 2.270 30 50 BEEA COc1cncc(C#N)c1NC(=O)OC(C)(C)C 35270439 WXWGKRBGUTYZKD-UHFFFAOYSA-N 249.270 2.309 30 50 BEEA in-vitro N#Cc1cc(N)ccc1N1CCCCC1 41020141 MLQIHUYICPOCGI-UHFFFAOYSA-N 201.273 2.131 30 50 BEEA in-vitro C=CCNC(=O)CCc1ccccc1F 47220444 GYFCRUIXSBVYGK-UHFFFAOYSA-N 207.248 2.061 30 50 BEEA C#CCNCC(=O)Nc1ccc([C@@H](C)CC)cc1 65451657 KNYNDOVBBMEYEX-LBPRGKRZSA-N 244.338 2.361 30 50 BEEA C[C@@]1(C#N)CCN(Cc2ccccc2)C1 66055330 XJOKIRNPOIKWNQ-ZDUSSCGKSA-N 200.285 2.422 30 50 BEEA CCCN(CC#N)C(=O)[C@@H]1CC=CCC1 299060788 SIORCMWSHMPSHS-LLVKDONJSA-N 206.289 2.105 30 50 BEEA C=C(Cl)COC(=O)c1c[nH]c2nccc-2c1 2325864462 PHJGBVYTFZDCGX-UHFFFAOYSA-N 236.658 2.424 30 50 BEEA CC1(C)Cc2c(sc(N)c2C#N)C(C)(C)N1 290534 BIQIPEZBYIQBPM-UHFFFAOYSA-N 235.356 2.361 30 50 BEEA in-vitro N#Cc1c(-c2cccc([N+](=O)[O-])c2)c[nH]c1N 2569450 XRLRQINHBBKTDU-UHFFFAOYSA-N 228.211 2.044 30 50 BEEA N#CCc1cc(Br)ccc1C(=O)O 85483717 CNICEBGPOTZLOV-UHFFFAOYSA-N 240.056 2.213 30 50 BEEA in-vitro N#C[C@H]1C[C@H]2C(=O)CC[C@H]1N2Cc1ccccc1 207597861 TVYGDFUPJBRXFP-MCIONIFRSA-N 240.306 2.132 30 50 BEEA C=C1CN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C1 585127447 AJBXEBQTXXTAFB-SDDRHHMPSA-N 205.301 2.211 30 50 BEEA CC#CCN(C)C(=O)Nc1ccccc1F 296224221 PACATOHFGOGSQY-UHFFFAOYSA-N 220.247 2.313 30 50 BEEA C=CCCCC/N=C1/NC[C@H]2CCCCN12 1776003756 GUHFQJKZNUNPOJ-GFCCVEGCSA-N 221.348 2.156 30 50 BEEA CCN(CC)/C(=N\O)c1ccc([N+](=O)[O-])cc1 4991006 VGOVFEKMLCYEEA-QXMHVHEDSA-N 237.259 2.072 30 50 BEEA COC(=O)c1ncccc1C#C[Si](C)(C)C 169948494 IZJVWNMPTBSJLO-UHFFFAOYSA-N 233.343 2.097 30 50 BEEA CCn1nccc1/C=C/C(=O)c1conc1C 585135859 GLPNZXJICNIYTR-SNAWJCMRSA-N 231.255 2.096 30 50 BEEA CCn1ccc(-c2cnc3[nH]cc(C#N)c3c2)n1 2325823587 YQBBDALBEACZSE-UHFFFAOYSA-N 237.266 2.318 30 50 BEEA N/C(=N/O)c1cccc(Cl)c1Cl 4284666 OPOPCNCEDLBYPV-UHFFFAOYSA-N 205.044 2.088 30 50 BEEA in-vitro Cc1ccc(B2O[C@@H](C)CC(C)(C)O2)cc1 169807397 IYTPJHRQJDVFDF-NSHDSACASA-N 218.105 2.294 30 50 BEEA in-vitro CC(C)(C)OC(=O)N1C[C@@H](C=O)CC1(C)C 1857779536 HKIAVMBFYUHHLD-VIFPVBQESA-N 227.304 2.221 30 50 BEEA C=CCNC(=O)CCSc1ccccc1 2958540 HBLZOAROSWXZNZ-UHFFFAOYSA-N 221.325 2.471 30 50 BEEA C=CCNC(=O)/C=C/c1ccc(OC)cc1 2959735 CQNGKEOVMQPGFC-RMKNXTFCSA-N 217.268 2.011 30 50 BEEA CC1(C)CC(=O)c2ccc(OCC#N)cc2O1 3126303 ONCPQJALUZGSRM-UHFFFAOYSA-N 231.251 2.333 30 50 BEEA N#C[C@]12CCCC[C@@H]1C[C@H]1CCC[C@]1(C#N)N2N 239339044 LPUCJFQBIRHODF-AAVRWANBSA-N 244.342 2.081 30 50 BEEA CC1=C(C)[C@]2(C)[C@]3(C)O[C@@]3(C)[C@]2(C)C1=O 254711295 LNOMNTVPMSFBPH-RNJOBUHISA-N 206.285 2.479 30 50 BEEA O=C([C@H]1CO1)N(Cc1ccccc1F)C1CCC1 1875372702 KZTVXYJKJVLAFO-CYBMUJFWSA-N 249.285 2.106 30 50 BEEA COc1cc2ccncc2cc1OC[C@H]1CO1 1875390071 RHFOQBFOTAOZFK-LLVKDONJSA-N 231.251 2.021 30 50 BEEA C=CCc1ccccc1OCc1nnc(N)s1 449536 BZSHFTXKYGYBFK-UHFFFAOYSA-N 247.323 2.428 30 50 BEEA Cc1nc(SCC#N)c(C#N)c(C)c1C 2070447 CDFOILGTLFWEKE-UHFFFAOYSA-N 217.297 2.494 30 50 BEEA N#Cc1cc([N+](=O)[O-])ccc1-n1cccc1C=O 4237767 COCQHXMIXIRPNZ-UHFFFAOYSA-N 241.206 2.070 30 50 BEEA CC(=O)c1ccc(N/N=C2/C(C)=NN=C2O)cc1 95082634 HHIPRDYLORSWDW-UHFFFAOYSA-N 244.254 2.003 30 50 BEEA Cc1ccoc1C(=O)N(C)c1cc(C#N)ccn1 225509079 CNAWMWQPKXORHF-UHFFFAOYSA-N 241.250 2.131 30 50 BEEA CC#CC(=O)NCc1cc(C2CC2)ccc1F 295974849 IILFCMCOXXTBGT-UHFFFAOYSA-N 231.270 2.343 30 50 BEEA CCOc1ccccc1[C@]1(C)O[C@@H]1C#N 307339311 WLPSXLJRKAAMMV-NEPJUHHUSA-N 203.241 2.223 30 50 BEEA N#Cc1ccc(N[C@@H]2C[C@H]3CCC[C@@H]32)nc1N 897177826 VTIVRMLTUGYOFA-DVVUODLYSA-N 228.299 2.136 30 50 BEEA C=C(C)C[C@@H]1CC[C@H](C(=O)OCC)C1=O 43199011 BIKLCFWNNNNIID-UWVGGRQHSA-N 210.273 2.111 30 50 BEEA CCOC(=O)c1ccc(C#N)c(Cl)c1 95883846 YWKJUFOBOSEUFR-UHFFFAOYSA-N 209.632 2.388 30 50 BEEA in-vitro C=CCN[C@@H](C)CC(=O)Nc1cccc(F)c1 130750943 SNSVYHLNFIUTCE-JTQLQIEISA-N 236.290 2.318 30 50 BEEA C=CCN(C)C(=O)Nc1ccc(SC)cn1 225422627 IPEQLASTTPPCCF-UHFFFAOYSA-N 237.328 2.453 30 50 BEEA COC1=CC(=O)[C@@H]2[C@@H]1[C@H]1CC[C@H]2C12CC2 257356140 GDZFHOXOQPMWBN-GAJNKVMBSA-N 204.269 2.152 30 50 BEEA CC#CC(=O)N[C@@H]1C[C@@]1(C)c1ccc(F)c(F)c1 408515919 PZHKYLUVGJRFMZ-OCCSQVGLSA-N 249.260 2.134 30 50 BEEA CC(C)(C)C(=N/N)/C(=N\O)c1ccccc1 4795689 VYXQPKMRHYZKIT-ZSCLYWQPSA-N 219.288 2.226 30 50 BEEA C#C[C@@H](C)NC(=O)Nc1ccccc1C 170599606 WFIAYENWWHVYBF-SNVBAGLBSA-N 202.257 2.138 30 50 BEEA N#Cc1cc(F)c(Br)c(C(=O)O)c1 263624581 RSWXCLCBAOFJEH-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA CC#CCN(C#N)c1ccc(F)c(C#N)c1 336397334 NKRFTHZVWGRHLO-UHFFFAOYSA-N 213.215 2.008 30 50 BEEA O=C(O)C#CC12CC3CC(CC(C3)C1)C2 52494 NLHRGHCCCHUIHM-UHFFFAOYSA-N 204.269 2.291 30 50 BEEA CCOc1cccc2cc(C#N)c(=N)oc12 6554618 IAYWSGREKYUANO-UHFFFAOYSA-N 214.224 2.183 30 50 BEEA N#C[C@@H](CC(=O)O)c1ccc(Cl)cc1 34573368 HFQBTRVHQUSNRH-MRVPVSSYSA-N 209.632 2.422 30 50 BEEA C[C@@]1(F)CCCN(C(=O)CCCC#N)C1 336305834 IFPGLEIAUYORRU-LLVKDONJSA-N 212.268 2.031 30 50 BEEA Cc1ccc(C(=O)OCC2(CC#N)COC2)cc1 1344155803 XLJSMEUJXLMCAO-UHFFFAOYSA-N 245.278 2.082 30 50 BEEA CC1(C)[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CO1 1875372550 IAHREKBNEMXVBW-STQMWFEESA-N 245.322 2.180 30 50 BEEA C=C1CCC(c2nc(C3=NOCC3)no2)CC1 2325774297 DLOQNALTHQUHIO-UHFFFAOYSA-N 233.271 2.408 30 50 BEEA C=CCOc1ccccc1OC[C@H]1CO1 2564773 FZONULHLKBOHHY-SNVBAGLBSA-N 206.241 2.029 30 50 BEEA in-vitro C=CCc1cc(OC)ccc1OCCN(C)C 4907213 BTUOJPZDMMKHIB-UHFFFAOYSA-N 235.327 2.364 30 50 BEEA CC#CC(=O)N[C@@H]1c2cc(F)ccc2C[C@H]1C 1875363271 RCOAVSKJIFYBRN-OTYXRUKQSA-N 231.270 2.199 30 50 BEEA CC(C)c1ccc(S(=O)(=O)CC#N)cc1 153576 SIIXKRNTWBNFPO-UHFFFAOYSA-N 223.297 2.107 30 50 BEEA O=C(/C=N/O)Nc1cc(Cl)ccc1Cl 5125248 QHQMDDDKRFDIOT-NYYWCZLTSA-N 233.054 2.392 30 50 BEEA C=C(C)COc1ccccc1S(C)(=O)=O 253417679 GKMYVACIGGCXTL-UHFFFAOYSA-N 226.297 2.045 30 50 BEEA C[C@@H](NC1CC(C#N)C1)c1ccncc1 1875338089 NLPYZCUHSVFGFE-GRZMOONWSA-N 201.273 2.034 30 50 BEEA CC#CC(=O)NCc1c[nH]c2cc(F)c(F)cc12 1875376901 MLPZHMAEQZKGDQ-UHFFFAOYSA-N 248.232 2.086 30 50 BEEA O=C(NCC[C@@H]1CC[C@@H]2O[C@@H]2C1)c1ccccc1 4532367 JOWQMJSZCXFJIP-FPMFFAJLSA-N 245.322 2.374 30 50 BEEA N#Cc1cc(Oc2ccc(N)cc2)ccn1 8764192 GRAZISXKEOERSH-UHFFFAOYSA-N 211.224 2.328 30 50 BEEA in-vitro CC(C)(C)OC(=O)N1CCCC[C@@H](C=O)C1 215086059 UQFCEVAYWBVYJX-SNVBAGLBSA-N 227.304 2.223 30 50 BEEA N#Cc1ccnc(N2CCC[C@H]3CCC[C@@H]32)n1 231902829 HVVVNGMOZPZBDW-PWSUYJOCSA-N 228.299 2.117 30 50 BEEA COC1=CC(=O)[C@@H]2[C@H]1[C@H]1CC[C@H]2C12CC2 257356141 GDZFHOXOQPMWBN-VNOQCFOKSA-N 204.269 2.152 30 50 BEEA N#Cc1nccnc1-c1cccc(-c2cc[nH]n2)c1 23543042 IEVPUGOSIUSUDH-UHFFFAOYSA-N 247.261 2.405 30 50 BEEA CC(C)(C)C(=O)N1CCCc2cc(C#N)cnc21 66054237 VCMMQTXCEYFHNO-UHFFFAOYSA-N 243.310 2.279 30 50 BEEA in-vitro N#Cc1nc(N2CC(CF)C2)ccc1Cl 334579180 KTIREFNOXZQRNI-UHFFFAOYSA-N 225.654 2.012 30 50 BEEA COc1ccc(/C=C2\C(=O)ON=C2C)c(OC)c1 23279551 AIQNCOCCZDMSFL-WDZFZDKYSA-N 247.250 2.020 30 50 BEEA CC[C@H](CC#N)NC(=O)[C@]1(C)C[C@]1(F)Cl 585088768 WYZIHOHGRXMMPT-FKTZTGRPSA-N 232.686 2.109 30 50 BEEA C=C(C)CS(=O)(=O)c1ccc(C)cc1 399240 KKSRFROTRSZRSD-UHFFFAOYSA-N 210.298 2.345 30 50 BEEA CCNC(=S)N/N=C/c1ccc(Cl)cc1 2390775 XTQIDENBKFCGPE-NTUHNPAUSA-N 241.747 2.158 30 50 BEEA N#Cc1ccc(-c2cccc(C(=O)O)n2)cc1 65347170 MOOFKVSKLJDCSP-UHFFFAOYSA-N 224.219 2.318 30 50 BEEA in-vitro N#CCCCCN1CCC(F)(F)CC1 85652807 DMEGZBLZSYYKMS-UHFFFAOYSA-N 202.248 2.411 30 50 BEEA Cc1cccc(C#N)c1B1OC(C)(C)C(C)(C)O1 169981201 VDFGWPNYVDEVEO-UHFFFAOYSA-N 243.115 2.166 30 50 BEEA in-vitro COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C 170008647 JPMHBFLCTSQWPA-UHFFFAOYSA-N 248.131 2.303 30 50 BEEA Cc1nn(CCC#N)c(Cl)c1Cl 2537629 WZYTWLGCFDRSDD-UHFFFAOYSA-N 204.060 2.412 30 50 BEEA COc1cccc(/C=N/N=N/[N+](C)(C)C)c1 22018732 RZGOXNVGJZNYDD-KAQIVPQOSA-N 221.284 2.103 30 50 BEEA C(#Cc1ccc2ncnn2c1)c1ccccc1 117738365 KHORXEGIGLPRIX-UHFFFAOYSA-N 219.247 2.129 30 50 BEEA C[C@H](C#N)NC(=O)[C@H](c1ccccc1)C1CC1 128773685 KJKIMFFSDXKTNG-ZWNOBZJWSA-N 228.295 2.208 30 50 BEEA N#Cc1cccc(N2C(=O)c3ccccc3C2=O)c1 65928 FXHQNXLLFSHPJL-UHFFFAOYSA-N 248.241 2.359 30 50 BEEA CC(C)(C)OC(=O)N1CC(C(C)(C)C=O)C1 238142104 CYEIJLRYKHGBJY-UHFFFAOYSA-N 227.304 2.078 30 50 BEEA N#Cc1cnn(CCCCC2CCOCC2)c1 282359511 XGUFMLVLNQWENR-UHFFFAOYSA-N 233.315 2.352 30 50 BEEA c1ccc(OC[C@H]2CO2)c(CC2CC2)c1 1875378591 HBTODRKWIKITRL-GFCCVEGCSA-N 204.269 2.417 30 50 BEEA CC(=O)C(=Cc1ccc(F)cc1)C(C)=O 1625067 GOHOMOOLOBVXQM-UHFFFAOYSA-N 206.216 2.387 30 50 BEEA O=C1C=C[C@]2(CCO2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C12CC2 71786834 NMHWFTDRCAMBNG-BOWTYGHESA-N 228.291 2.113 30 50 BEEA C=CC[C@@H](CO)Nc1nnc(C(C)(C)C)s1 302110516 ACCMCDUNSUSIQE-QMMMGPOBSA-N 241.360 2.185 30 50 BEEA Cc1cc(C)c2c(N)c(C#N)sc2n1 50373 JFSSJJOGTVVJJC-UHFFFAOYSA-N 203.270 2.367 30 50 BEEA in-vitro CCOC(=O)CCCCCC/C=N/O 43762798 XHXWZCVGNWURLH-PKNBQFBNSA-N 201.266 2.350 30 50 BEEA CC(C)n1cnc(C(=O)N[C@@H](C#N)C(C)(C)C)c1 282863635 ULJLLNSFTOGRLU-NSHDSACASA-N 248.330 2.132 30 50 BEEA NC(=S)N/N=C/c1cccc2ccccc12 493568 LPGXRPAESUOQHF-RIYZIHGNSA-N 229.308 2.007 30 50 BEEA CC(C)Nc1ccc(C#N)cc1[N+](=O)[O-] 4272092 UMTOOOMUGFVLDX-UHFFFAOYSA-N 205.217 2.287 30 50 BEEA in-vitro CC1(C)OB([C@@H]2CC23CCNCC3)OC1(C)C 725351484 ORDPHFJJBRXFGE-SNVBAGLBSA-N 237.152 2.222 30 50 BEEA O=C1OCCN1/N=C/c1ccc(Cl)cc1 1742639 YUJXRCDIXPFLOL-KPKJPENVSA-N 224.647 2.126 30 50 BEEA CCOC(=O)c1oc2c(c1C)/C(=N/O)CCC2 13114925 WSTPCWUDXYGPBZ-MDWZMJQESA-N 237.255 2.279 30 50 BEEA CC(C)(C)OC(=O)N1CC(C(C)(C)C#N)C1 221906262 BSXBSFHPNCVLRL-UHFFFAOYSA-N 224.304 2.403 30 50 BEEA c1ccc(C/N=C2/NC[C@@H]3CCCC[C@H]3N2)cc1 1775998517 YAOBMUDSVQKGHJ-UONOGXRCSA-N 243.354 2.294 30 50 BEEA O[C@@H](C#CC1(O)CCCCC1)c1ccco1 4343233 AVPXAXGYNOEKEA-NSHDSACASA-N 220.268 2.012 30 50 BEEA C[C@@H]1CCCN(c2cc(C#N)ccn2)C1 19515122 BLEPCKOKTMDFCJ-SNVBAGLBSA-N 201.273 2.190 30 50 BEEA C[C@H]1/C(=C\c2ccco2)C(=O)[C@H](C)CN1C 32235924 APPPFSHVPNUUPK-KUMVTMCRSA-N 219.284 2.202 30 50 BEEA N#Cc1ccc(C(=O)O)c(NC2CCC2)c1F 1875318754 VIQQUQNZKGQLMU-UHFFFAOYSA-N 234.230 2.360 30 50 BEEA CC#CC(=O)N[C@H](C)[C@@H](C)Oc1ccccc1F 1875363072 FXRNZISDENQLRV-GHMZBOCLSA-N 249.285 2.121 30 50 BEEA CC[C@@H](O)C#C[C@@]1(C)CCCC(C)(C)O1 286602 UFKBZKNMUMXNIU-DGCLKSJQSA-N 210.317 2.499 30 50 BEEA biogenic CCOC(=O)[C@@]1(C)O[C@@H]1c1ccc(C)cc1 1677803 MHZDYSAIPCCUNT-YPMHNXCESA-N 220.268 2.388 30 50 BEEA CCOC(=O)/C(=C/c1ccccc1)C(C)=O 1695192 AYZGINZXVVKWKV-FMIVXFBMSA-N 218.252 2.222 30 50 BEEA C#C[C@H](CCC)NC(=O)c1ccncc1Cl 233358662 JJEWHYSXJASKPX-SECBINFHSA-N 236.702 2.267 30 50 BEEA O=C(O)c1ccc(/C=N/Nc2ccccn2)cc1 4982551 NOBIWKZBCSRAHG-OQLLNIDSSA-N 241.250 2.226 30 50 BEEA C=C/C(O)=N/C[C@H](c1ccccc1)c1nc[nH]n1 328600365 XMUMWAMVLSIOSZ-LLVKDONJSA-N 242.282 2.079 30 50 BEEA COc1nc(C)c(-c2cncnc2)c(C)c1C#N 426433724 ZMKDDDBWETWRTC-UHFFFAOYSA-N 240.266 2.036 30 50 BEEA N#Cc1cc(N)c(Br)cc1F 22199691 OEUSZURPQIOSCD-UHFFFAOYSA-N 215.025 2.042 30 50 BEEA in-vitro CC1(C)OB(c2ccc(Cl)nc2)OC1(C)C 169743816 IEFBTHROULVUAH-UHFFFAOYSA-N 239.511 2.034 30 50 BEEA in-vitro C=C(C)CN(C)Cc1ccc([S@@](C)=O)cc1 178416638 LOQQMLKJTJYPRS-MRXNPFEDSA-N 237.368 2.432 30 50 BEEA CC(C)(C[N+](=O)[O-])c1ccc(C#N)cc1 3086316 FNECVBKHCBVTJM-UHFFFAOYSA-N 204.229 2.113 30 50 BEEA O=C(/C=C\N1CCCCC1)C(F)(F)F 5725574 YRUDOVWQRCMGOY-DAXSKMNVSA-N 207.195 2.117 30 50 BEEA CN(C)c1ccc([C@@H]2CC(=O)C=C(N)C2)cc1 165974620 GPYHGFXCGARPQV-NSHDSACASA-N 230.311 2.042 30 50 BEEA C#CCOc1ccc(CNc2cnccn2)cc1 170612166 LJXSGUIJVIBNEC-UHFFFAOYSA-N 239.278 2.101 30 50 BEEA CC1(C)OB([C@@H]2CCCCO2)OC1(C)C 221092595 ONOWUKBXDGONMF-VIFPVBQESA-N 212.098 2.187 30 50 BEEA CC[C@H]1CN(C[C@@H](C#N)CCC#N)CCS1 229837042 ACMPWWIZUVBOCS-NEPJUHHUSA-N 237.372 2.257 30 50 BEEA Cc1ccnc(N2CCC[C@@](C)(O)CC2)c1C#N 230352131 OGXAKLLDXRYGOL-CQSZACIVSA-N 245.326 2.003 30 50 BEEA COc1nccc(C(F)(F)F)c1CC#N 238422917 IMOAXTRBOSEPJU-UHFFFAOYSA-N 216.162 2.175 30 50 BEEA COc1c(Br)c(C)nc(C)c1C#N 406599 LYDPLUJDUXCFJV-UHFFFAOYSA-N 241.088 2.341 30 50 BEEA O=C1/C(=C\c2cccnc2)Oc2cc(O)ccc21 489640 COMFMRLAYLUJAZ-AWNIVKPZSA-N 239.230 2.403 30 50 BEEA biogenic COC(=O)c1ccc(Cl)c(CC#N)c1 15021580 BCVKNCFKAFOXOI-UHFFFAOYSA-N 209.632 2.193 30 50 BEEA in-vitro N#Cc1ccc(-n2ccnc2)c(Cl)c1 62793871 QPTPQRWIILISSY-UHFFFAOYSA-N 203.632 2.397 30 50 BEEA N#CCCCN[C@@H](c1nccs1)C1CC1 185426734 HVDLRDFRZZAHQF-SNVBAGLBSA-N 221.329 2.488 30 50 BEEA CC[C@]1(C=O)CCN(C(=O)OC(C)(C)C)C1 238308950 RSBZAOTXPOILQX-LBPRGKRZSA-N 227.304 2.223 30 50 BEEA CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169956810 YEUFTLGWZJBVII-UHFFFAOYSA-N 248.131 2.385 30 50 BEEA in-vitro CN(C)c1ccc(/C(N=[N+]=[N-])=N/O)cc1 685939446 RXOWHFYFKVIIQG-XFXZXTDPSA-N 205.221 2.199 30 50 BEEA COc1cc(C#N)cc([N+](=O)[O-])c1Cl 1857777686 XVGZCVPVFZZTDZ-UHFFFAOYSA-N 212.592 2.128 30 50 BEEA C=CCNC(=S)Nc1ccc(NC(C)=O)cc1 2703220 MSGBGOOSYXKPLJ-UHFFFAOYSA-N 249.339 2.117 30 50 BEEA C=CCN1C(=O)CS[C@@H]1c1ccccc1 71772959 VZZHWSIBGDCLIX-GFCCVEGCSA-N 219.309 2.447 30 50 BEEA Cc1cc(B2OC(C)(C)C(C)(C)O2)cs1 169986492 KYIXDBCAGADZAW-UHFFFAOYSA-N 224.134 2.356 30 50 BEEA in-vitro CC1(C)OB([C@@H]2CCC(=O)C2)OC1(C)C 238175629 UGLFXZQPFUVKQB-MRVPVSSYSA-N 210.082 2.202 30 50 BEEA C[C@H](c1ccc(F)cc1F)N(C)CC#N 299350982 GZFSUGSVYIZLSA-MRVPVSSYSA-N 210.227 2.481 30 50 BEEA CC(C)n1ccc(/C=C/C(=O)c2ncco2)n1 2325771043 ZPFXJEXGPQQZTC-ONEGZZNKSA-N 231.255 2.348 30 50 BEEA Cc1nn(C2CCCCC2)c(N)c1C#N 304999 PQBHAEIHNCHJKG-UHFFFAOYSA-N 204.277 2.151 30 50 BEEA CC1(C)Cc2[nH]c(=S)c(C#N)cc2CO1 497490 AANBKZHRRDCEMS-UHFFFAOYSA-N 220.297 2.467 30 50 BEEA CC[C@@H](O)C#C[C@](C)(O)CCC=C(C)C 2077738 MFUMAMONCVKBLU-CHWSQXEVSA-N 210.317 2.258 30 50 BEEA CC(C)[C@H]1OCC[C@@H]1CNCc1ccc(C#N)o1 267263908 KWINLMINMJGJSH-BXUZGUMPSA-N 248.326 2.302 30 50 BEEA COC1=CC(=O)[C@@]2(C)CC=C(C)C[C@@H]2C1=O 4831119 IQRVHRKKORFMTJ-RNCFNFMXSA-N 220.268 2.031 30 50 BEEA Cc1[nH]c(=O)c(C#N)c(C)c1Cc1ccccc1 20096076 YIZBRYAEYHYROP-UHFFFAOYSA-N 238.290 2.454 30 50 BEEA N#Cc1ccc2[nH]cc(CCCCN)c2c1 137000498 SEVLXUBQTKDVRL-UHFFFAOYSA-N 213.284 2.321 30 50 BEEA in-vitro OC(CCC1CC1)=Nc1nncn1C1CC1 329102517 FOOPAFBRCCLQLE-UHFFFAOYSA-N 220.276 2.391 30 50 BEEA Cc1oc(NC(=O)C(F)(F)F)c(C#N)c1C 50686 TWAKMSIURBHVEB-UHFFFAOYSA-N 232.161 2.269 30 50 BEEA COc1ccc(C#N)c(OC(F)(F)F)c1 12359303 KCDAVWNDFNGBFU-UHFFFAOYSA-N 217.146 2.465 30 50 BEEA CCNCC#CCOc1ccc(C)c(C)c1 16622948 MHLLKAFXBGUUPP-UHFFFAOYSA-N 217.312 2.295 30 50 BEEA Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(C#N)c1 170016180 YPNXTWRHWZOBLW-UHFFFAOYSA-N 243.115 2.166 30 50 BEEA in-vitro C#Cc1cc(Br)cc(C(=O)O)c1 238709875 SXUMYBHVLXEIGF-UHFFFAOYSA-N 225.041 2.129 30 50 BEEA C=CCn1c2ccccc2n2nc(C)nc12 758845 MFEONOVXLQAELS-UHFFFAOYSA-N 212.256 2.178 30 50 BEEA CC#CC(=O)Nc1cccc2c1CN(CCC)C2 801148423 DKPMVPKARADPPM-UHFFFAOYSA-N 242.322 2.374 30 50 BEEA C[C@@H](NC(=O)[C@H]1CO1)c1ccc2c(c1)CCCC2 1875372310 CMTZJOSLGUCZHR-QMTHXVAHSA-N 245.322 2.141 30 50 BEEA Cc1cccc2cc(OC[C@H]3CO3)cnc12 1875379645 SPCLQJMNZCINQB-LBPRGKRZSA-N 215.252 2.321 30 50 BEEA CCSC(SCC)C(=O)/C=C/N(C)C 3016064 IXBAPXSNKQOASS-BQYQJAHWSA-N 233.402 2.463 30 50 BEEA CN(C)[C@]1(C)C[C@H]2[C@@H](C/C1=N\O)C2(C)C 4754442 HKAOKTVQPVELEF-AKHJPCGYSA-N 210.321 2.203 30 50 BEEA C=CCNC(=O)[C@@H](CC)Oc1ccccc1F 8498652 BQXNYFDGNGNDMV-LLVKDONJSA-N 237.274 2.285 30 50 BEEA C[C@H](/C=N/O)Cc1ccc2c(c1)OCO2 13147413 ISLHQWBNLXYVQG-UGZWPXFQSA-N 207.229 2.054 30 50 BEEA in-vitro C=CCOc1c(Cl)cc(C(N)=O)cc1OC 16527235 FEPQKWBHMCDDSR-UHFFFAOYSA-N 241.674 2.012 30 50 BEEA COC(=O)/C(Cl)=N/Nc1ccc(C)cc1 97943443 VUTXHTQBRCBFCL-LCYFTJDESA-N 226.663 2.132 30 50 BEEA CC(C)=C1[C@H]2[C@@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@H]1[C@]61O[C@]521 257358749 WEDWFOJACQRTHE-MKXDIEPHSA-N 212.292 2.232 30 50 BEEA CC(=O)c1ccc(NCC(C)(C)C#N)nc1 393738590 CARIZNJVBUFITL-UHFFFAOYSA-N 217.272 2.246 30 50 BEEA C/C(=N\Nc1oc(C)nc1C#N)c1ccc[nH]1 585145892 YJYCSAPSVABFMG-VIZOYTHASA-N 229.243 2.019 30 50 BEEA CC(C)[C@H]1CN(C)/C(=N/Cc2ccccc2)N1 1775997738 KQEQVYQKLASRMR-CYBMUJFWSA-N 231.343 2.102 30 50 BEEA CC1(C)OB(c2ccc3c(c2)CC3)OC1(C)C 2325903860 RHZIASBPRLPEKR-UHFFFAOYSA-N 230.116 2.084 30 50 BEEA CCN(CC)CC#C[C@](C)(CC)OC(C)=O 2495981 UZMDIVRLXBKLIN-ZDUSSCGKSA-N 225.332 2.063 30 50 BEEA C=CCNC(=O)[C@H](CC)Oc1ccccc1F 8498648 BQXNYFDGNGNDMV-NSHDSACASA-N 237.274 2.285 30 50 BEEA CCCCOC[C@@H]1O[C@@H]1COCCCC 17378922 GJMABWSVXMWFDE-TXEJJXNPSA-N 216.321 2.387 30 50 BEEA N#CC(=O)Nc1cc(Cl)ccc1Cl 101018546 LHYLXLQMXRHRLK-UHFFFAOYSA-N 215.039 2.455 30 50 BEEA C=CCN(C)C(=O)c1cc(F)ccc1F 161584625 QLMRYZFJERCQOG-UHFFFAOYSA-N 211.211 2.223 30 50 BEEA COc1cc(C=NO)ccc1OC(C)C 252364701 ZWVPRUMWJACKFV-UHFFFAOYSA-N 209.245 2.291 30 50 BEEA C#CCCCCC(=O)OCc1ccc(C#C)cn1 888099584 RKEHNHWIZAQNHN-UHFFFAOYSA-N 241.290 2.300 30 50 BEEA c1cc(OC[C@H]2CO2)cc(N2CCCC2)c1 1875379527 RXDBVHOZOLZRPW-ZDUSSCGKSA-N 219.284 2.064 30 50 BEEA Cc1nnc(C)n1/N=C/c1ccccc1Cl 228451 PSJYREGMIYHROJ-NTUHNPAUSA-N 234.690 2.431 30 50 BEEA CC(C)=NOCC(=O)Nc1ccccc1C 4996147 BGXAUMORJIAUHJ-UHFFFAOYSA-N 220.272 2.346 30 50 BEEA COCC(=O)/C=C1\Sc2ccccc2N1C 12410245 LCYKHXBIGHNLSH-GHXNOFRVSA-N 235.308 2.285 30 50 BEEA CC#CCCNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 239654151 BMRNIYAPNPBANX-AVGNSLFASA-N 219.328 2.342 30 50 BEEA N#Cc1sc2nc3c(cc2c1N)CCC3 116661 BWCIUNYHYANOPV-UHFFFAOYSA-N 215.281 2.239 30 50 BEEA Cn1cc(Oc2cccc(F)c2C#N)cn1 227940655 DEVFWCGJSSFHIL-UHFFFAOYSA-N 217.203 2.223 30 50 BEEA CC1(C)OB([C@@H]2CNCC23CCC3)OC1(C)C 2325903881 YFTXKAWQDVZDQP-SNVBAGLBSA-N 237.152 2.222 30 50 BEEA CCOc1cc(C=C(C(C)=O)C(C)=O)ccc1O 3124733 MJIRAKVJINGAOF-UHFFFAOYSA-N 248.278 2.352 30 50 BEEA N#Cc1ccccc1OCCN1CCCCC1 4870201 WJQAKDHKXKDLHL-UHFFFAOYSA-N 230.311 2.423 30 50 BEEA Cc1nn(-c2cccc(Cl)c2)c(N)c1C#N 38537108 TWLRGDZGFAVMSQ-UHFFFAOYSA-N 232.674 2.288 30 50 BEEA in-vitro NC(N)=Nc1ccc(Br)cc1Cl 52091892 STFQHQHJJXSZOT-UHFFFAOYSA-N 248.511 2.007 30 50 BEEA C=CCNC(=O)CCc1ccc(F)cc1 60878414 BVPLIUIRWAPFOV-UHFFFAOYSA-N 207.248 2.061 30 50 BEEA N#Cc1ccnc(N2CCC=C(F)C2)c1 286633384 WRWXNTFBFJRIGM-UHFFFAOYSA-N 203.220 2.017 30 50 BEEA N#Cc1ccc(I)cc1F 2243113 WHQVXHBSTRFRCE-UHFFFAOYSA-N 247.010 2.302 30 50 BEEA in-vitro CN(C)N(CCC#N)C(=S)Nc1ccccc1 33638301 REBPCPRAQBBGOU-UHFFFAOYSA-N 248.355 2.076 30 50 BEEA Cc1nn(CCC(C)(C)C)c(N)c1C#N 170087052 QHWTWSBQIQVNFE-UHFFFAOYSA-N 206.293 2.082 30 50 BEEA N#CCC(=O)Nc1nc2ccccc2s1 409395 ISWVTKOHDNMTOI-UHFFFAOYSA-N 217.253 2.148 30 50 BEEA CCOc1cc(C#N)cc(Br)c1O 2573236 LJCGZWYWRSRSMU-UHFFFAOYSA-N 242.072 2.425 30 50 BEEA in-vitro C[C@@H]1CCCCN1/C(N)=N/C(=O)c1ccccc1 6930275 FWYFCNULTVYKGY-LLVKDONJSA-N 245.326 2.016 30 50 BEEA C1C2CC3CC1CC(OC[C@@H]1CO1)(C2)C3 34200667 SOIAGOLKGAHWEU-RFMXUXEOSA-N 208.301 2.371 30 50 BEEA C=CCO[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@@H]3O[C@@H]3C[C@@H]12 254845554 FBOXKELXQKWVGV-LGFBLWFLSA-N 206.285 2.001 30 50 BEEA CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@@]1(C=O)C2 1772717902 HSLBRTPICUZCQN-NRUUGDAUSA-N 239.315 2.269 30 50 BEEA COc1ccc(C2(C#N)CC2)cc1OC 88304 PZVYROVODMATJD-UHFFFAOYSA-N 203.241 2.259 30 50 BEEA in-vitro COc1ccc(C#N)cc1Br 155332 QHWZMDRKTYTPEE-UHFFFAOYSA-N 212.046 2.329 30 50 BEEA in-vitro COc1ccccc1N(CCC#N)N=O 4737226 PJKLLRHZRFSIHH-UHFFFAOYSA-N 205.217 2.097 30 50 BEEA C=C[C@H]1COC(=O)N1c1ccc(C#N)cc1 15778838 VFMXZAVTKQLOCQ-JTQLQIEISA-N 214.224 2.069 30 50 BEEA COc1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1 196603521 UAFMVYHNLRYAGJ-UHFFFAOYSA-N 248.131 2.303 30 50 BEEA C=C(C)C(=O)OC[Si](C)(C)c1ccccc1 197577683 RKFUZDIZLQCJKA-UHFFFAOYSA-N 234.371 2.261 30 50 BEEA N#CC[C@@H]1CCC(=O)N1Cc1ccccc1 2569602 ALFHJBBHXKYUNR-LBPRGKRZSA-N 214.268 2.091 30 50 BEEA C=CCn1cc(CC(=O)O)c2ccccc21 20074385 ZGPQRJDPUJAYNM-UHFFFAOYSA-N 215.252 2.454 30 50 BEEA CCc1n[nH]c2c1/C(=N\O)CC(C)(C)C2 100319810 KAFSCBQLGNQSIH-ZROIWOOFSA-N 207.277 2.123 30 50 BEEA CC#C[C@@H](CC(=O)OC)c1ccc(O)cc1 113338961 BENPHURJTUUUSX-NSHDSACASA-N 218.252 2.062 30 50 BEEA in-vitro CC1(C2(Nc3cc(C#N)ncn3)CC2)CC1 398207986 DWLHTDKXKFXMMW-UHFFFAOYSA-N 214.272 2.093 30 50 BEEA C=C(C)C[C@@H](C)C(=O)NCC(C)(C)n1cccn1 585128615 HTVWKSRZSXMUMJ-GFCCVEGCSA-N 249.358 2.337 30 50 BEEA Cc1ccc(C(=O)/C=C/C(=O)O)c(C)c1 1663869 WFDMCLINTAGONZ-AATRIKPKSA-N 204.225 2.127 30 50 BEEA C(=N/N1CCSCC1)\c1cccs1 5716264 BJROMKFMCFVWLA-CSKARUKUSA-N 212.343 2.131 30 50 BEEA CC(C)(C#N)CN=c1[nH]cnc2c(F)cccc12 617965119 BOGLZYNSNHPBGG-UHFFFAOYSA-N 244.273 2.152 30 50 BEEA CC(C)(C)OC(=O)NC12CC(CC#N)(C1)C2 642815066 YXBLQSZUOYVBKG-UHFFFAOYSA-N 222.288 2.347 30 50 BEEA C=CC(=O)N1C[C@@H]2CCCCC[C@]2(C#N)C1 1776006340 UZFYAXHUQWTTJW-AAEUAGOBSA-N 218.300 2.105 30 50 BEEA Cc1cc(=N/N=C/c2c(C)nsc2C)cc[nH]1 2325777080 AISWEXCAUMGFNJ-VGOFMYFVSA-N 246.339 2.331 30 50 BEEA CC(=O)O[C@@H]1C(=O)C=C[C@@]2(C)CC=CC[C@H]12 4831115 SWNQSOUAXKWLJP-KGYLQXTDSA-N 220.268 2.030 30 50 BEEA COc1cccc(C#N)c1Br 84477634 FQKUIMZTAJYITH-UHFFFAOYSA-N 212.046 2.329 30 50 BEEA in-vitro N#CCOc1ccc(OC(F)(F)F)cc1 12336412 XTQXYXSBPWLFPL-UHFFFAOYSA-N 217.146 2.488 30 50 BEEA CCOC(=O)Cc1c(C)[nH]c2ccc(C#N)cc12 169210949 VGNXWYYBNCDZIO-UHFFFAOYSA-N 242.278 2.454 30 50 BEEA N#CCCN1CC=C(C(F)(F)F)CC1 270212620 QYQFYWFLWRILJQ-UHFFFAOYSA-N 204.195 2.094 30 50 BEEA CC[C@H](/N=C(/O)c1cccnc1O)C(F)F 331314380 INJRJDVNIPMGPQ-ZETCQYMHSA-N 230.214 2.136 30 50 BEEA C=CCOc1ccc(C(=O)O)cc1OCC 2876009 USOHOISHCRXTDU-UHFFFAOYSA-N 222.240 2.348 30 50 BEEA in-vitro COc1ccc(-c2cc(O)n(CCC#N)n2)cc1 100647449 OUZROYBDQJAFDE-UHFFFAOYSA-N 243.266 2.178 30 50 BEEA C=C[C@@H]1OC[C@@]2(CO)[C@@H](C)C=C(C)[C@H]1[C@H]2C 101747978 IWUQDBGHUILOGW-NDKCEZKHSA-N 222.328 2.398 30 50 BEEA CO[C@@H](C)CN[C@@H](C)c1ccc(C#N)cc1 164073909 FTWXTJGGQNSKAI-QWRGUYRKSA-N 218.300 2.244 30 50 BEEA CC[C@H](C)NC(=O)CNc1ccc(C#N)cc1F 165830460 WOHHRDSWKMVQFI-VIFPVBQESA-N 249.289 2.024 30 50 BEEA CC/N=C(/NCC)NC[C@@H](C)c1cccs1 170635097 QGNYBXLTHKYFML-SNVBAGLBSA-N 239.388 2.427 30 50 BEEA COc1ccc(CC[C@@]2(C)O[C@@H]2C#N)cc1 309499755 MPEJSGOLZMVVEP-CHWSQXEVSA-N 217.268 2.309 30 50 BEEA CC1=C2C(=O)C[C@H](C)[C@H]2[C@H]2OC(=O)[C@@H](C)[C@H]2CC1 1848443659 NBGLHQUCXXCSLL-HATUHQCHSA-N 248.322 2.500 30 50 BEEA C[C@H]1C[C@H](C=O)CCN1C(=O)OC(C)(C)C 138412228 LTVKOAXXMXYLCK-VHSXEESVSA-N 227.304 2.221 30 50 BEEA in-vitro C[C@H]1[C@H](N)CCN1c1cc(Cl)ccc1C#N 261563405 BVAKYKWIOZWPCB-GZMMTYOYSA-N 235.718 2.138 30 50 BEEA C#Cc1cccc(CN[C@H](C)[C@@H]2CCOC2)c1 585086729 YXTMJAXTMGNNMU-IUODEOHRSA-N 229.323 2.183 30 50 BEEA CC(=O)C1=Cc2cc(F)c(F)cc2OC1 675063923 UCTKOWDSTWUZOM-UHFFFAOYSA-N 210.179 2.330 30 50 BEEA C[C@@H]1CN/C(=N\Cc2ccccc2)S1 4785782 TUSOLQRZIXORLP-SECBINFHSA-N 206.314 2.268 30 50 BEEA N#Cc1cccnc1N[C@@H]1CCC[C@@H]2OCC[C@H]21 230155294 MCTSXXWTWACOEZ-XQQFMLRXSA-N 243.310 2.323 30 50 BEEA C#C[C@H](N[C@@H](C)[C@H]1CCOC1)c1ccccc1 383304067 MIWVTMBDOGMGSV-QEJZJMRPSA-N 229.323 2.376 30 50 BEEA CC#CC(=O)N[C@@H](C)[C@@H](C)Oc1ccccc1F 1875363075 FXRNZISDENQLRV-WDEREUQCSA-N 249.285 2.121 30 50 BEEA N#Cc1c(-c2ccc([N+](=O)[O-])cc2)coc1N 12336802 FUWHWPUHFPTXSB-UHFFFAOYSA-N 229.195 2.309 30 50 BEEA Cn1c2ccccc2c2c(C#N)c(C#N)c(N)nc21 19781971 LPYXQXRPVSBHSB-UHFFFAOYSA-N 247.261 2.052 30 50 BEEA CC(C)(C)OC(=O)N1CCC[C@H](C=O)CC1 57354230 PJGLIJYHRJWIKF-JTQLQIEISA-N 227.304 2.223 30 50 BEEA in-vitro COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C 196753932 KMHWSWITVAWIEB-UHFFFAOYSA-N 248.131 2.303 30 50 BEEA in-vitro Cc1cnn([C@H](C)CNc2ncccc2C#N)c1 534649293 NHSIXJXEYNNXHD-LLVKDONJSA-N 241.298 2.131 30 50 BEEA CC#CC(=O)N[C@H](C)[C@H](C)Oc1ccccc1F 1875363073 FXRNZISDENQLRV-MNOVXSKESA-N 249.285 2.121 30 50 BEEA O=C([C@@H]1CO1)N1CCC[C@H](c2ccccc2)CC1 1875373339 YTTPPLYOXUJIAQ-KBPBESRZSA-N 245.322 2.182 30 50 BEEA C/C(Nc1ccccc1C)=C1/C(=O)O[C@@H](C)C1=O 12410228 VQNNLFHHHOJLRA-JMZICWNOSA-N 245.278 2.195 30 50 BEEA O=C(O)C12C[C@H]3C[C@@H](CC(S)(C3)C1)C2 100253203 WADGEHQFVRJJIQ-YJTAMFCSSA-N 212.314 2.340 30 50 BEEA N#Cc1cnc(N[C@H]2CC23CC3)c(F)c1 335113423 SNTFFYRIFCDLED-VIFPVBQESA-N 203.220 2.057 30 50 BEEA CC1(C)OB([C@H]2CC23CCNCC3)OC1(C)C 725351482 ORDPHFJJBRXFGE-JTQLQIEISA-N 237.152 2.222 30 50 BEEA CC#CC(=O)N[C@@H](C)c1cc(F)ccc1N(C)C 1305984520 JIQSCYOOQQWBTD-JTQLQIEISA-N 248.301 2.092 30 50 BEEA CC(=O)O[C@@H]1C(=O)C=C[C@@]2(C)CC=CC[C@@H]12 4831113 SWNQSOUAXKWLJP-WCFLWFBJSA-N 220.268 2.030 30 50 BEEA COC(=O)c1cc(C#C[Si](C)(C)C)ccc1O 169915798 SVSDOLBGZNROSZ-UHFFFAOYSA-N 248.354 2.408 30 50 BEEA in-vitro CCC/C=C(\CCC)B1OCCNCCO1 198226699 DDUALPSMSSZXNB-KPKJPENVSA-N 225.141 2.177 30 50 BEEA CC1(C)OB(C2=CC[C@H](O)CC2)OC1(C)C 204272617 CJCRPHXXLKDDES-JTQLQIEISA-N 224.109 2.089 30 50 BEEA in-vitro C#C[C@H](C)NC(=O)Nc1ccccc1OCC 225610324 CMJBOQCTPKTHIF-JTQLQIEISA-N 232.283 2.229 30 50 BEEA N#Cc1nc(Cl)ccc1Br 36533547 LFNVKMWTROKDHQ-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA in-vitro C=CCN(C(=O)Nc1nnc(C)s1)C1CC1 271305782 CWBVIYXQNAESSE-UHFFFAOYSA-N 238.316 2.029 30 50 BEEA N#Cc1c(F)cccc1N1CC(CF)C1 334582968 ZPXKLIANDRUHAF-UHFFFAOYSA-N 208.211 2.103 30 50 BEEA CC(=O)O[C@@H]1C(=O)C=C[C@]2(C)CC=CC[C@H]12 19899108 SWNQSOUAXKWLJP-WXHSDQCUSA-N 220.268 2.030 30 50 BEEA C#CCN(Cc1ccccn1)Cc1ccccn1 667458993 UKLHHECOZJWQJN-UHFFFAOYSA-N 237.306 2.112 30 50 BEEA FC(F)Oc1cccc(OC[C@H]2CO2)c1 1875389999 FSKYQGDUOPJDSI-VIFPVBQESA-N 216.183 2.066 30 50 BEEA CC(=O)Nc1ccc(C#N)cc1OC(F)(F)F 128897 RHBNAXXJVYFEEA-UHFFFAOYSA-N 244.172 2.415 30 50 BEEA in-vitro COc1ccc2c(c1OC)CCC[C@H]1O[C@@H]21 3053556 DOYQWYWQXJKBRW-YPMHNXCESA-N 220.268 2.480 30 50 BEEA CC1(C)OB(c2ccc3cc[nH]c3c2)OC1(C)C 169747550 VNDFXJNIKZCQRY-UHFFFAOYSA-N 243.115 2.467 30 50 BEEA in-vitro COc1cc2c(CC#N)c[nH]c2c(OC)c1OC 1775965057 SNYHUGJCXXARPM-UHFFFAOYSA-N 246.266 2.260 30 50 BEEA N#CCOc1ccccc1Br 2569754 VNMBGABMQPZLCO-UHFFFAOYSA-N 212.046 2.351 30 50 BEEA in-vitro C=CCNCC#CCOc1ccc(C)cc1 16624060 YYWXXVZPFQZDBO-UHFFFAOYSA-N 215.296 2.153 30 50 BEEA COc1ccsc1B1OC(C)(C)C(C)(C)O1 170162736 FXKKXDGOIQJEJS-UHFFFAOYSA-N 240.133 2.056 30 50 BEEA CC(C)[C@H]1OCC[C@@H]1CNc1cccc(C#N)n1 267235216 QSQVDRMZQJKAOH-BXUZGUMPSA-N 245.326 2.426 30 50 BEEA C[C@@]1(c2ccc(F)cc2)CCN(C(=O)CC#N)C1 336596678 CBCJUOMPSPFRIX-CQSZACIVSA-N 246.285 2.229 30 50 BEEA O=C(C#Cc1ccccc1)n1nnc2ccccc21 15779506 IDKFZCVRBBZIKT-UHFFFAOYSA-N 247.257 2.123 30 50 BEEA CC[C@H](CC#N)NC(=O)[C@]1(C)C[C@@]1(F)Cl 585088769 WYZIHOHGRXMMPT-JEZHCXPESA-N 232.686 2.109 30 50 BEEA C=C1N2CCC(CC2)[C@@]1(O)c1ccc(C)cc1 192645 LAKWJOKCQGLUKQ-HNNXBMFYSA-N 229.323 2.422 30 50 BEEA C[C@H]1CCCN(c2cc(C#N)ccn2)C1 19515124 BLEPCKOKTMDFCJ-JTQLQIEISA-N 201.273 2.190 30 50 BEEA OC(C#Cc1ccccc1)C#Cc1ccccc1 1233102 ZEECGOMCOVMMME-UHFFFAOYSA-N 232.282 2.451 30 50 BEEA C=CCc1ccc(OC[C@@H](O)CNC(C)C)cc1 3650832 PDUAYNIDLQOSGX-AWEZNQCLSA-N 249.354 2.153 30 50 BEEA CCC[C@@H](C#CCN(CC)CC)OC(C)=O 5597672 NLGUSTWXEYDYFT-ZDUSSCGKSA-N 225.332 2.063 30 50 BEEA CC#CC(=O)N(C)[C@H]1C[C@H](OC)C1(CC)CC 801172506 TWVRWFCCYJFSPU-RYUDHWBXSA-N 237.343 2.062 30 50 BEEA N#CCc1c(F)c(F)c(F)c(F)c1F 1612151 YDNOJUAQBFXZCR-UHFFFAOYSA-N 207.101 2.448 30 50 BEEA in-vitro N#Cc1ccccc1I 2571864 JDDAFHUEOVUDFJ-UHFFFAOYSA-N 229.020 2.163 30 50 BEEA in-vitro C=CCNC(=O)c1ccc(OC)c(Cl)c1 2951648 JOEPOPBYWSHOTJ-UHFFFAOYSA-N 225.675 2.264 30 50 BEEA Cc1cc(C)nc(SCCCC#N)n1 40545082 GNYQWXUWAIQBSL-UHFFFAOYSA-N 207.302 2.489 30 50 BEEA CCCC(NC)=C1C(=O)CC(C)(C)CC1=O 100319301 YFLALRCUULKHTQ-UHFFFAOYSA-N 223.316 2.218 30 50 BEEA COc1nc(C(F)(F)F)ccc1CC#N 238357385 GCLWTJUOOVNJGT-UHFFFAOYSA-N 216.162 2.175 30 50 BEEA N#Cc1ccc(C(=O)NCc2ccco2)c(F)c1 4867530 QMDNEKLSQCCKBK-UHFFFAOYSA-N 244.225 2.220 30 50 BEEA Cc1cc(C)c(C#N)c(SCCCN)n1 20396599 NYGMHLFHWKVPFK-UHFFFAOYSA-N 221.329 2.011 30 50 BEEA N#CCC[C@@H]1CN(Cc2ccccc2)CCC1=O 34434286 ZBQRHVQHNCXMLL-CQSZACIVSA-N 242.322 2.381 30 50 BEEA C[Si](C)(C)C#Cc1ccc(CO)cc1 169952453 WBNXRSFSSANBSA-UHFFFAOYSA-N 204.345 2.408 30 50 BEEA in-vitro CC1(C#N)CN(c2ncnc3ccsc23)C1 280990901 NHWHYVQRQKHVKV-UHFFFAOYSA-N 230.296 2.041 30 50 BEEA Cc1nc(N2CCC[C@@H]2CF)ccc1C#N 292772981 LDUBMWCKYOGXNY-LLVKDONJSA-N 219.263 2.200 30 50 BEEA O/N=C/c1ccc(Br)s1 169982 URLSTLFAZRSULI-XVNBXDOJSA-N 206.064 2.319 30 50 BEEA in-vitro C=CCNCCOc1ccc(C)cc1[N+](=O)[O-] 3003686 CLWAOHDBVRQUDO-UHFFFAOYSA-N 236.271 2.058 30 50 BEEA C[C@H]1O[C@H]1COc1cccc2c1OCCC2 1875325815 UIHHQQOXFYFCGB-SKDRFNHKSA-N 220.268 2.178 30 50 BEEA N#C[C@@H](c1ccccn1)c1ccc(Cl)nn1 169587 QRUUQMRAWJZDCW-QMMMGPOBSA-N 230.658 2.180 30 50 BEEA in-vitro C=CCC(CC=C)(C(=O)OCC)C(=O)OCC 1661235 LYUUVYQGUMRKOV-UHFFFAOYSA-N 240.299 2.251 30 50 BEEA biogenic Cc1cccc(O[C@H](C)/C(O)=N/c2ncn[nH]2)c1 4834294 CJNPKJOVINRYLX-SECBINFHSA-N 246.270 2.169 30 50 BEEA N#Cc1ccc(C(=O)Nc2cccnc2)c(F)c1 4852110 OTOCXHRRMHFJQL-UHFFFAOYSA-N 241.225 2.345 30 50 BEEA O=C1/C(=C/c2ccccc2O)N2CCC1CC2 12375277 HPDPVPHDIBWWEY-XFXZXTDPSA-N 229.279 2.028 30 50 BEEA biogenic C[C@H](O)C[C@@H](C)Nc1ccc(C#N)cc1 125511238 KUVXFAIVOVKWCI-ZJUUUORDSA-N 204.273 2.130 30 50 BEEA N#Cc1c(F)cccc1OCc1ccon1 132143507 JBPXEHCULKUTBO-UHFFFAOYSA-N 218.187 2.264 30 50 BEEA C=CCO[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@@H]3O[C@H]3C[C@@H]12 254845550 FBOXKELXQKWVGV-AKADACTRSA-N 206.285 2.001 30 50 BEEA CCCN1CCC[C@@H](Nc2cccc(C#N)n2)C1 822922741 PBHCAEPMOVOMJS-CYBMUJFWSA-N 244.342 2.240 30 50 BEEA CC(C)(S)[P@](=O)(O)c1ccccc1 282028 PAQLWERHGQYPMF-UHFFFAOYSA-N 216.242 2.248 30 50 BEEA C/N=C(/S)NCc1ccc(Cl)cc1 305944 NXQQJBKSBQZOSR-UHFFFAOYSA-N 214.721 2.345 30 50 BEEA C=CCNC(=O)[C@H](C)c1ccc([N+](=O)[O-])cc1 2839376 DNCBASYFDHWCPO-SECBINFHSA-N 234.255 2.001 30 50 BEEA N#Cc1ccc(CN2CCC[C@@H]2CF)o1 293953270 IVHBFZKMUKYSSR-SECBINFHSA-N 208.236 2.085 30 50 BEEA N#CC1(c2nc(-c3cn[nH]c3)no2)CCCCC1 585120536 UGILFTMKLIWMJS-UHFFFAOYSA-N 243.270 2.185 30 50 BEEA CC1=C(NCCc2ccccc2)CCC1=O 22342271 IVBNBQKMZITYQC-UHFFFAOYSA-N 215.296 2.456 30 50 BEEA C=CCNC(=O)c1cc(F)ccc1Cl 306358164 XUBHBLNZGQIYLN-UHFFFAOYSA-N 213.639 2.395 30 50 BEEA N#Cc1c(F)cccc1I 140295 FAACTMVXBNSPJA-UHFFFAOYSA-N 247.010 2.302 30 50 BEEA CO/N=C\c1cc(Br)ccc1O 25724898 BXFUDGHSGNZJGH-YHYXMXQVSA-N 230.061 2.135 30 50 BEEA CNc1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1 170004897 KPQFTOFFNWXKKR-UHFFFAOYSA-N 247.147 2.336 30 50 BEEA C=CCC(O)(C(F)(F)F)C(F)(F)F 1568919 VHSCQANAKTXZTG-UHFFFAOYSA-N 208.101 2.418 30 50 BEEA in-vitro CC(C)(C)c1ccc(OC/C(N)=N/O)cc1 14806900 MOUITPKVUCWZOI-UHFFFAOYSA-N 222.288 2.109 30 50 BEEA C=CC(=O)NCc1ccc(SC)c(C#N)c1 1335332180 XERLZYJGRIYTHI-UHFFFAOYSA-N 232.308 2.082 30 50 BEEA CC#CC(=O)NC[C@H]1C[C@@]1(C)c1cccs1 1875363175 YYJIWBGGECBAKJ-ZWNOBZJWSA-N 233.336 2.165 30 50 BEEA Cc1cc([N+](=O)[O-])cc(C)c1OCC#N 261494521 ZSMKHIHBQYPFLI-UHFFFAOYSA-N 206.201 2.114 30 50 BEEA COc1ccc2oc(C(=O)NCC#N)c(C)c2c1 334179076 DXMFAXXNOZRHMJ-UHFFFAOYSA-N 244.250 2.003 30 50 BEEA CC#CC(=O)NCc1ccc2[nH]c(C)c(C)c2c1 801140551 OYAALTTVXLJRPX-UHFFFAOYSA-N 240.306 2.424 30 50 BEEA CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@]2(C)C=CC1=O 155356 XJHDMGJURBVLLE-YWGZHDIYSA-N 246.306 2.420 30 50 BEEA biogenic,in-vitro N#Cc1nc2[nH]ccc2cc1Br 44712753 KSUFULNLPSLSMF-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA in-vitro COc1cc(C=NO)cc(Cl)c1OC 252364402 BCUGMLNKGHDQES-UHFFFAOYSA-N 215.636 2.165 30 50 BEEA Cc1cccc(/C(O)=N/[C@@H](C)c2nc(C)no2)n1 330401464 UBMWMICRFIBBPU-QMMMGPOBSA-N 246.270 2.147 30 50 BEEA N#Cc1cccnc1N1CCC[C@@H]1c1ncc[nH]1 374783462 QVYAJZLPRVZJSR-LLVKDONJSA-N 239.282 2.018 30 50 BEEA Cc1cc[n+](CC(=O)c2ccccc2)cc1 1634281 GRZOCNNXJNBAOT-UHFFFAOYSA-N 212.272 2.165 30 50 BEEA CCOC(=O)O/N=C(\C)C(=O)c1ccccc1 38810749 YDMWUMUNUXUYKT-UKTHLTGXSA-N 235.239 2.418 30 50 BEEA in-vitro N#CC1(c2ccc(Cl)nc2)CCOCC1 95835413 SZTLDEFMPWLFOE-UHFFFAOYSA-N 222.675 2.307 30 50 BEEA in-vitro CS/C(=N\c1c(C)cccc1C)NN 96027843 CWNBKBNHYZZWQV-UHFFFAOYSA-N 209.318 2.117 30 50 BEEA C/C(=N/O)[C@@H](O)C12CC3CC(CC(C3)C1)C2 108935156 OTJIFSNBSBRSHF-BDKOAEHBSA-N 223.316 2.414 30 50 BEEA CC1=NN(c2ccccc2)C(=O)[C@@H]1CCC#N 100166993 SSOXISBQKCWKAY-GFCCVEGCSA-N 227.267 2.329 30 50 BEEA C=C1CC[C@H]1C(=O)NO[C@@H](C)c1ccncc1 1875311731 LSUZIBQIGXKKIN-CMPLNLGQSA-N 232.283 2.157 30 50 BEEA Cc1cc(CCC#N)ccc1OC[C@@H]1CO1 1875378388 BNCACXKCBHOMPB-LBPRGKRZSA-N 217.268 2.229 30 50 BEEA C=CCc1cc(OC)c2c(c1OC)OCO2 48 QQRSPHJOOXUALR-UHFFFAOYSA-N 222.240 2.161 30 50 BEEA endogenous,in-man C=CCOC(=O)CCC(=O)Nc1ccc(C)cc1 2905755 POAYZZXSWAXZFG-UHFFFAOYSA-N 247.294 2.443 30 50 BEEA Cc1cc(Br)cnc1/N=C/N(C)C 4367152 HSXOSVRUJIQAHE-WUXMJOGZSA-N 242.120 2.374 30 50 BEEA N#Cc1cccc2c1[C@@H]1[C@@H]3[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5[C@H]24 247643557 IXQLOWISEBXKDF-AFJJVBLESA-N 205.260 2.491 30 50 BEEA C=CCNC(=O)[C@H](C)Oc1cccc(Cl)c1 2179522 NZCBCKBNFBWUII-VIFPVBQESA-N 239.702 2.410 30 50 BEEA CCOC(=O)c1cc(C#N)c(Cl)nc1C 2556150 QXZBVLFURRXJLB-UHFFFAOYSA-N 224.647 2.092 30 50 BEEA in-vitro CCOC(=O)[C@H]1c2ccccc2C=C[C@@H]1C#N 4088179 LXHFUJZYPRCIOK-DGCLKSJQSA-N 227.263 2.500 30 50 BEEA CC(C)(C#N)N1CCN(c2ccccc2)CC1 19935146 XDVABEIORUOHPE-UHFFFAOYSA-N 229.327 2.111 30 50 BEEA in-vitro COc1ccc(N/N=C(/Cl)C(C)=O)cc1 100408027 KOWHSCBROLKANJ-JLHYYAGUSA-N 226.663 2.248 30 50 BEEA C=CCNC(=O)Nc1ccc2cc[nH]c2c1 194245206 HRJCEQSWXVXPNK-UHFFFAOYSA-N 215.256 2.475 30 50 BEEA C[C@]1(O)CCCC[C@@H]1[C@@H]1CCCN1CCC#N 346711011 XODQRVSHNJIQCG-RDBSUJKOSA-N 236.359 2.306 30 50 BEEA CC(C)c1cc(C(=O)N(C2CC2)[C@H](C)C#N)on1 598129823 ZIENPSMGABUMLZ-SECBINFHSA-N 247.298 2.315 30 50 BEEA CCCOc1cncc(-c2cn(C)nc2C#N)c1 1616036727 VSAYDYXFFWFJIE-UHFFFAOYSA-N 242.282 2.143 30 50 BEEA CC(=O)O[C@@H]1C(=O)C=C[C@]2(C)CC=CC[C@@H]12 19899107 SWNQSOUAXKWLJP-DRZSPHRISA-N 220.268 2.030 30 50 BEEA N#Cc1c(N)cc2c3c(cccc13)COC2 148760734 NSCVLYDMLQXWNH-UHFFFAOYSA-N 210.236 2.324 30 50 BEEA C[Si](C)(C)C#Cc1cc(F)cnc1N 170025793 ITZOUBOIAZVSGJ-UHFFFAOYSA-N 208.312 2.032 30 50 BEEA CC(C)c1nnc(NCc2cccc(C#N)n2)o1 871002285 MOOPATWKKCLJNE-UHFFFAOYSA-N 243.270 2.072 30 50 BEEA COc1cccc(O[C@H](C)C(=O)/C=C/N(C)C)c1 3134310 DULANNSDWJJJLF-ANYFNZRUSA-N 249.310 2.107 30 50 BEEA CC(C)=C1[C@H]2[C@@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@H]1[C@]61O[C@@]521 257358748 WEDWFOJACQRTHE-KECLRXQGSA-N 212.292 2.232 30 50 BEEA CC(=O)N[C@@](C)(C#N)Cc1ccc(Cl)cc1 584879936 PGPINKHXPDJKMK-GFCCVEGCSA-N 236.702 2.301 30 50 BEEA N#Cc1ccc(N[C@@H]2C[C@@H]3CCC[C@H]32)nc1N 897177829 VTIVRMLTUGYOFA-JMJZKYOTSA-N 228.299 2.136 30 50 BEEA CC(=N\O)/C(C)=N/Nc1cccc(F)c1 2325809659 VBVKXWKUCQKSLR-BKKXBQFWSA-N 209.224 2.464 30 50 BEEA CC(=C1C(=O)CC(C)(C)CC1=O)N1CCCC1 287216 GVPQIMQHDUYEEC-UHFFFAOYSA-N 235.327 2.314 30 50 BEEA CCN(CC)CC#C[C@@](C)(O)C(C)(C)C 2485722 RKWMQSLXMOLXSP-CYBMUJFWSA-N 211.349 2.129 30 50 BEEA CCN(CC)CCOc1ccc(CC#N)cc1 19502974 YHEDWNVQINYMSD-UHFFFAOYSA-N 232.327 2.473 30 50 BEEA N#Cc1cccc(NC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2)c1 333619437 TYUUAYBESBJKOY-PTEHBNRSSA-N 241.294 2.478 30 50 BEEA C=CC(=O)N(CC#N)c1ccc(F)cc1C 1875290202 FQYYPXIJDHOGEC-UHFFFAOYSA-N 218.231 2.177 30 50 BEEA C[C@@]1(Cc2ccccc2)CCCN1C(=O)[C@H]1CO1 1875372644 KCWDOMXYGLVBBE-HIFRSBDPSA-N 245.322 2.009 30 50 BEEA COC(=O)/C(=C\c1ccc(Cl)cc1)C(C)=O 3077002 XPJNCSKAEZENJX-XFFZJAGNSA-N 238.670 2.485 30 50 BEEA O=N[C@@H]1C2(CCCC2)C(=O)N(O)[C@@]12C=CCC2 71779104 BKRKPLIAXGBUMK-BXKDBHETSA-N 236.271 2.002 30 50 BEEA CC#CC(=O)N[C@H]1CCCc2sccc21 283718609 CYXUGNFCHAMNHB-JTQLQIEISA-N 219.309 2.265 30 50 BEEA Cn1nccc1-c1cc(F)ccc1OC[C@@H]1CO1 1875379875 YRKNEPCKLBIBLT-JTQLQIEISA-N 248.257 2.004 30 50 BEEA O=C(NCC[C@@H]1CC[C@H]2O[C@H]2C1)c1ccccc1 1744282 JOWQMJSZCXFJIP-YUTCNCBUSA-N 245.322 2.374 30 50 BEEA CCO/C=C(/C(=O)OCC)C(=O)c1ccccc1 2043596 YAHUDNWHZFLCBN-ZRDIBKRKSA-N 248.278 2.353 30 50 BEEA C=CCNC(=O)C(=O)Nc1ccc(C(C)C)cc1 2860288 ACZVGOOILVCJTJ-UHFFFAOYSA-N 246.310 2.051 30 50 BEEA CCOC(=O)[C@@](C)(C#N)c1ncccc1Cl 126529141 OKZSKNNTHDOGPE-NSHDSACASA-N 238.674 2.079 30 50 BEEA CCOCCB1OC(C)(C)C(C)(C)O1 199666820 SHIBLPGWKZQBCU-UHFFFAOYSA-N 200.087 2.115 30 50 BEEA CC1(C#N)CN(Cc2ccc(C#N)c(F)c2)C1 334984854 IDXDTVZKQPENJL-UHFFFAOYSA-N 229.258 2.043 30 50 BEEA CC[C@H](O)c1nccn1Cc1ccc(C#N)s1 585136959 AHMNBKPIGFOAAE-NSHDSACASA-N 247.323 2.308 30 50 BEEA C#C[C@@H](Cc1ccc(F)cc1F)N(C)C(=O)C=C 1875369129 ZXBXJAWVSPOEQD-LBPRGKRZSA-N 249.260 2.154 30 50 BEEA N/N=C(C(=N\O)\c1ccccc1)/c1ccccc1 2173699 NSBOGXXKGNUDNF-FEUFJANWSA-N 239.278 2.228 30 50 BEEA CC(C)C[C@@H](C=O)NC(=O)OC(C)(C)C 2516826 RQSBRFZHUKLKNO-VIFPVBQESA-N 215.293 2.125 30 50 BEEA CC(=O)Nc1cccc(C#CCN2CCCC2)c1 3884537 RVFVIQWXQZSEEG-UHFFFAOYSA-N 242.322 2.092 30 50 BEEA C=CCNC(=O)c1cc2cccc(OC)c2o1 6747261 CBKUBJDQEIEWQU-UHFFFAOYSA-N 231.251 2.357 30 50 BEEA N#Cc1cc2ncc(Br)cc2o1 39961371 DCCFLNQLIYYNHQ-UHFFFAOYSA-N 223.029 2.462 30 50 BEEA in-vitro O/N=C1/[C@H]2CC[C@H]1[C@H](N1CCCCC1)CC2 100671762 DNJLSRXQFNVVOH-RZOMGIGPSA-N 222.332 2.491 30 50 BEEA CCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1O 170011674 HNPOMNURFUGWEW-UHFFFAOYSA-N 248.131 2.254 30 50 BEEA CC[C@@H](CC#N)OC(=O)c1cccc([N+](=O)[O-])c1 170605102 ZOKCGQBVPGSWGR-NSHDSACASA-N 248.238 2.444 30 50 BEEA N#Cc1ccc(OCCNC2CCCC2)cc1 2845269 QBGWQHSMYCDLLC-UHFFFAOYSA-N 230.311 2.469 30 50 BEEA Cc1nc(Br)sc1C#N 113496721 GMPHEYRZCFNQKI-UHFFFAOYSA-N 203.064 2.086 30 50 BEEA N#CCNC(=O)c1cc(-c2ccccc2)ccn1 1584459759 DGEYZSXLCXTPCF-UHFFFAOYSA-N 237.262 2.002 30 50 BEEA C#C[C@@](C)(CC)NC(=O)Cc1cccs1 100205 VMCRRXLOGSRHLB-LBPRGKRZSA-N 221.325 2.209 30 50 BEEA COC(=O)c1ccc2cc(C#N)ccc2c1 15810065 YACGNGQPYPCGOL-UHFFFAOYSA-N 211.220 2.498 30 50 BEEA in-vitro CCOC(=O)c1nccc(C(F)(F)F)c1C#N 169620339 FVQQSDRMQJHTCM-UHFFFAOYSA-N 244.172 2.149 30 50 BEEA C=CCN(CC=C)C(=O)C1(SC)CC1 193124475 RZEIGSVYDQEUKI-UHFFFAOYSA-N 211.330 2.083 30 50 BEEA CCOC(=O)c1cccc(N(CC)CC#N)c1 340404925 FGAOCDQDYWJNIM-UHFFFAOYSA-N 232.283 2.213 30 50 BEEA CC1=CC(=O)N(CCC#N)c2ccccc2N1 4189339 WDFLKMMFAMMQHM-UHFFFAOYSA-N 227.267 2.263 30 50 BEEA C=CCNC(=O)[C@@H](C)Oc1ccc(C)cc1C 8040839 DPJWMDZJMWXBIH-GFCCVEGCSA-N 233.311 2.373 30 50 BEEA N#Cc1cc(C(=O)OC[C@@H]2CC[C@H]3C[C@H]3C2)c[nH]1 845775644 LHMHHOQPSLHRGV-OUAUKWLOSA-N 244.294 2.479 30 50 BEEA CSc1nc(-c2ccccc2)nc(O)c1C#N 132073 OUSBLYHTCSUCNF-UHFFFAOYSA-N 243.291 2.443 30 50 BEEA CCN(CC#CCOC)c1ccccc1 2820151 LTXIDQBZJQDEEB-UHFFFAOYSA-N 203.285 2.163 30 50 BEEA C=CCNC(=O)c1cc(Cl)ccc1OC 6245323 PKRJLJQTMHYEHA-UHFFFAOYSA-N 225.675 2.264 30 50 BEEA C=CCOc1ccccc1CN1CCOCC1 19634772 UEOBBFXQFKQASD-UHFFFAOYSA-N 233.311 2.084 30 50 BEEA Cc1ccc(Oc2cnn(C)c2)c(C#N)c1 235885594 OYIGKXUCJBVGAG-UHFFFAOYSA-N 213.240 2.393 30 50 BEEA COCC/C(O)=N/C[C@H]1CCO[C@@H]1C(C)C 328614381 VWHUVACGQVRQPO-ZYHUDNBSSA-N 229.320 2.041 30 50 BEEA N#Cc1ccccc1NCn1nnc2ccccc21 41235 XKKURCHWFDDYSL-UHFFFAOYSA-N 249.277 2.373 30 50 BEEA CC(=O)Nc1ccc(C#N)cc1Br 2243476 VLAXAYVYYHHRBJ-UHFFFAOYSA-N 239.072 2.279 30 50 BEEA O=[N+]([O-])c1ccccc1/C=N\Nc1nccs1 4482792 ZQBDDCZJHGZECJ-GHXNOFRVSA-N 248.267 2.497 30 50 BEEA COC(=O)c1cccc(Br)c1C#N 72266623 JTKBWUQNFHIFIW-UHFFFAOYSA-N 240.056 2.107 30 50 BEEA C#CC(C)(C)NC(=O)Nc1ccccc1 1024593 AIDYKFYCUUWCBS-UHFFFAOYSA-N 202.257 2.220 30 50 BEEA CCNC(=S)N/N=C/C=C/c1ccccc1 2521748 MDXYPQFEKROPGZ-UYQSWCAZSA-N 233.340 2.170 30 50 BEEA CC(C)(C)C#CCNC[C@@H](O)c1ccccc1 20654089 BVZPXAPTCMDWJQ-CQSZACIVSA-N 231.339 2.359 30 50 BEEA CCCN/C=C/C(=O)c1ccccc1O 71773797 PWIXUDMTJCOHOA-VQHVLOKHSA-N 205.257 2.088 30 50 BEEA N#CCc1cccc(Br)c1O 170641261 BCPHRGXAUAOSCU-UHFFFAOYSA-N 212.046 2.221 30 50 BEEA in-vitro CC(C)c1ccc(C#N)c(-c2ccnn2C)n1 426573305 RTEOJQOHVPAQRU-UHFFFAOYSA-N 226.283 2.477 30 50 BEEA CC[C@H](CC#N)NC(=O)c1coc(SC)c1 585089313 DLPXYMIRAYJLNE-SECBINFHSA-N 238.312 2.424 30 50 BEEA O=C([C@H]1CO1)N1CCC(=Cc2ccccc2)CC1 1875373257 WZYWIHFYTIBMGV-CQSZACIVSA-N 243.306 2.091 30 50 BEEA N#Cc1cc2c(cc1-n1cccc1)OCO2 106459 GIOCCYRXWLFQCT-UHFFFAOYSA-N 212.208 2.078 30 50 BEEA CN(C)/C=C/C(=O)/C=C/c1ccccc1 1402513 CPAPAUUVHVLWMO-BNFZFUHLSA-N 201.269 2.344 30 50 BEEA O/N=C/c1ccc(Br)nc1Cl 35270515 SQQIXMTXOUWODS-YCRREMRBSA-N 235.468 2.306 30 50 BEEA in-vitro O=C1C(Cl)=C(Cl)C(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 254840117 WEGSYDIPZCRXKT-AXMZGBSTSA-N 243.089 2.266 30 50 BEEA Cc1nc(C(F)(F)F)ccc1OC[C@@H]1CO1 1857779534 HCPAIBMWTRSYAG-ZETCQYMHSA-N 233.189 2.186 30 50 BEEA C=C[C@@H](OCC)n1nnc2ccccc21 57090 TYCUMVDXXCVZCS-LLVKDONJSA-N 203.245 2.152 30 50 BEEA CCc1cc(CC#N)c(S(=O)(=O)CC)s1 189693 KUSCIVCBWSZDGC-UHFFFAOYSA-N 243.353 2.170 30 50 BEEA O=C1CCCC(=O)C1=CNc1ccccc1O 447246 VESFTZFCOVBVGM-UHFFFAOYSA-N 231.251 2.010 30 50 BEEA N#Cc1cccc(F)c1Br 3880148 DBECKESJFGWYFN-UHFFFAOYSA-N 200.010 2.460 30 50 BEEA in-vitro NC/C(=N\O)c1ccc(Cl)cc1Cl 4477541 WZMBYOQGGHDOSI-XYOKQWHBSA-N 219.071 2.130 30 50 BEEA C#CCOc1c(CC=C)cc(C=O)cc1OC 5661104 CXEUEEOWEPCZRS-UHFFFAOYSA-N 230.263 2.248 30 50 BEEA in-vitro CC(C)(C)OC(=O)COc1ccccc1C#N 14007288 LJEWIHUKPMGDPW-UHFFFAOYSA-N 233.267 2.279 30 50 BEEA CC(NC1CC1)=C1C(=O)c2ccccc2C1=O 100398467 JMRDDVZMFXXRGV-UHFFFAOYSA-N 227.263 2.092 30 50 BEEA N/C(=C\C(=O)/C=C/c1ccco1)C(F)(F)F 101378186 HTEGKIMDIROUEE-KXIWCOCFSA-N 231.173 2.267 30 50 BEEA C=CC[C@H]1Nc2ccccc2[C@@H]1CCN 5725866 ZYEPAWDPHHIWDP-NWDGAFQWSA-N 202.301 2.489 30 50 BEEA CCOC(=O)[C@]1(C)O[C@H]1c1ccccc1 39207091 PTJLNEHAZVPEFQ-CMPLNLGQSA-N 206.241 2.080 30 50 BEEA in-vitro CCC[C@]1(C(=O)OCC)O[C@@]1(C)CC 211894681 DYSDCMWQCSLAPC-WDEREUQCSA-N 200.278 2.287 30 50 BEEA C[C@@H]1CN(c2ccc(C#N)cc2)C[C@H]1C(=N)O 336240126 OUHSDYCPZMDDFC-BXKDBHETSA-N 229.283 2.166 30 50 BEEA C=C[C@@H]1CCN(C(=O)c2cccc(C(=O)O)c2)C1 426430714 KPYIEOMJTVDIAG-SNVBAGLBSA-N 245.278 2.033 30 50 BEEA N#Cc1ccc(OC[C@@H]2CO2)c2ccccc12 1875378457 DFVVCCXEOFFQNJ-NSHDSACASA-N 225.247 2.489 30 50 BEEA N#CC1(S(=O)(=O)c2ccc(Cl)cc2)CC1 2549788 HGFJOAXHBJOWGY-UHFFFAOYSA-N 241.699 2.170 30 50 BEEA C=CCNS(=O)(=O)c1ccc2ccccc2c1 2825760 OCWGSSUPHZVFBU-UHFFFAOYSA-N 247.319 2.304 30 50 BEEA C=CCc1cccc(OC)c1OCCCNC 2844490 NNSQCUWIZMRVFM-UHFFFAOYSA-N 235.327 2.412 30 50 BEEA C=CCNC(=O)[C@@H](CC)Oc1ccc(C)cc1 8499963 OAYGCTHJKITCQS-CYBMUJFWSA-N 233.311 2.455 30 50 BEEA C=C[C@@]12CC[C@@H]([C@@H](OCOC)C1=O)C2(C)C 43214821 OZUANHDRHUNQMR-OPQQBVKSSA-N 224.300 2.167 30 50 BEEA CCO/C(=C/C(=O)C(F)(F)F)N(CC)CC 79387618 ZXIRRDYHLAQPTP-VQHVLOKHSA-N 239.237 2.338 30 50 BEEA C=C/C(O)=N/CCc1nc2ccc(F)cc2n1C 328594381 GRTBDQGECAJAOS-UHFFFAOYSA-N 247.273 2.397 30 50 BEEA CC(C)Oc1cc(F)ccc1OC[C@@H]1CO1 1875390044 NTUVSZVIAVHOPR-JTQLQIEISA-N 226.247 2.391 30 50 BEEA CCOC(=O)[C@@H](CCC#N)C(=O)c1ccccc1 1706004 BNHMUKSUHCFTQB-LBPRGKRZSA-N 245.278 2.352 30 50 BEEA C[C@H](CCN1CC(O)(CC#N)C1)c1ccccc1 194754669 KEQQZLZOLNMRFW-CYBMUJFWSA-N 244.338 2.141 30 50 BEEA CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 225577491 WQUHOUZKPVOGGG-UHFFFAOYSA-N 228.211 2.056 30 50 BEEA CC1=C[C@H]2[C@@H]1[C@H]1C=C[C@H]2C(C#N)(C#N)C1(C#N)C#N 253588064 HABBFKJMEGFPHD-FDYHWXHSSA-N 246.273 2.062 30 50 BEEA C=C(CC(C)C)C(=O)N(C)CCCCOC 952995544 PPNKJSOGVXTSMX-UHFFFAOYSA-N 227.348 2.474 30 50 BEEA FC(F)(F)[C@]1(Br)OC1(F)F 16082669 HWOIHZPYLYTJGZ-SFOWXEAESA-N 226.926 2.263 30 50 BEEA in-vitro C=C(C)CN(C)C(=O)c1ccc(O)cc1F 155718416 JJCHIVMJFRENNZ-UHFFFAOYSA-N 223.247 2.179 30 50 BEEA C#CCN(C)C(=O)[C@@H](C)Cc1cccc(F)c1 191117253 KTXRRHPQPKTEIG-NSHDSACASA-N 233.286 2.096 30 50 BEEA C#C[C@H](C)OC(=O)[C@H]1C[C@H]1c1ccc(F)cc1 248180374 YFHZNQXBMPOHIM-XDTLVQLUSA-N 232.254 2.494 30 50 BEEA C=CCNC(=O)[C@@H](C)Sc1ccccc1 2064913 FLVAIAVHSXUTBZ-SNVBAGLBSA-N 221.325 2.469 30 50 BEEA COc1ccc(/N=C2\CCCCN2)cc1 2597839 DJEQMZGICCKMNO-UHFFFAOYSA-N 204.273 2.499 30 50 BEEA C/C(=N\c1nc2ccccc2[nH]1)[C@H]1CCOC1=O 13397930 TXIJGUHNNCGKQE-MBBDXHFBSA-N 243.266 2.218 30 50 BEEA CC(C)(C)OC(=O)N1CCC(/C=N/O)CC1 89212508 JPPSCYURIXEGIG-XYOKQWHBSA-N 228.292 2.094 30 50 BEEA in-vitro Cc1ccncc1C(=O)N1CCC[C@](C)(C#N)C1 612371272 HIOMTWSOPDQQFH-CQSZACIVSA-N 243.310 2.156 30 50 BEEA CC1(C)OB(C2=CCCC[C@@H]2O)OC1(C)C 1857781716 XIMYXAWAUOAEOZ-JTQLQIEISA-N 224.109 2.089 30 50 BEEA O=C([C@H]1CO1)N1CCC[C@H]1CCc1ccccc1 1875373261 XBKUYKBKIWSDKC-UONOGXRCSA-N 245.322 2.009 30 50 BEEA N#Cc1cccc(Cc2cnc(N)s2)c1 12480522 SKNZXODPOJPEHV-UHFFFAOYSA-N 215.281 2.188 30 50 BEEA C[C@@]12CCN(CC3(C#N)CC3)C[C@@H]1C2(F)F 336115083 IUCMRXUKIHJCKN-VHSXEESVSA-N 226.270 2.267 30 50 BEEA CC#CC(=O)N(Cc1ccc(C)nc1)CC1CC1 844008665 LOVGPJKFLNWRMR-UHFFFAOYSA-N 242.322 2.152 30 50 BEEA Cc1ccccc1O[C@H](C)/C(O)=N/c1ncn[nH]1 4832720 LEBAOHSNWWLOKV-SECBINFHSA-N 246.270 2.169 30 50 BEEA COc1cc2c(cc1C#N)CCCC2=O 238388729 HREDCXDGJJPZEW-UHFFFAOYSA-N 201.225 2.086 30 50 BEEA CC(C)(C)OC(=O)N[C@@H]1C[C@H](C=O)C12CCC2 1857787336 GOSAJKNPUKQVRS-NXEZZACHSA-N 239.315 2.269 30 50 BEEA CCN(CC)CC#C[C@@](C)(CC)OC(C)=O 2495983 UZMDIVRLXBKLIN-CYBMUJFWSA-N 225.332 2.063 30 50 BEEA C=CCOc1ccccc1CN(CC)CC(=O)O 55308071 LSBVTWAZQVETDG-UHFFFAOYSA-N 249.310 2.158 30 50 BEEA O=N[C@@H]1C2(CCCC2)C(=O)N(O)[C@]12C=CCC2 71779106 BKRKPLIAXGBUMK-SKDRFNHKSA-N 236.271 2.002 30 50 BEEA Cc1cc(C#N)cc(B2OC(C)(C)C(C)(C)O2)c1 169745696 ICOWRQHPEDTPCR-UHFFFAOYSA-N 243.115 2.166 30 50 BEEA in-vitro N#Cc1cccnc1Nc1ccccc1O 225513283 HKOQKICHRJEKDD-UHFFFAOYSA-N 211.224 2.402 30 50 BEEA in-vitro N#Cc1c[nH]ccc1=NC(=O)CCCC1CCC1 2325771247 NCYPSBBMSBJVNR-UHFFFAOYSA-N 243.310 2.284 30 50 BEEA O=C(O)CC1=C(c2ccccc2)CCC1=O 232091 GMVRVPYITUYSHB-UHFFFAOYSA-N 216.236 2.278 30 50 BEEA in-vitro N#Cc1c(-c2cccnc2)csc1N 31919284 CQFIZCKVLGNSNZ-UHFFFAOYSA-N 201.254 2.264 30 50 BEEA C#C[C@H](C)OC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1 248180372 YFHZNQXBMPOHIM-TVYUQYBPSA-N 232.254 2.494 30 50 BEEA N#Cc1cc([N+](=O)[O-])ccc1N1CCCCCO1 408289583 DUBCPGGKRBZQRY-UHFFFAOYSA-N 247.254 2.388 30 50 BEEA COC1=C/C(=C/C=C2\C=CC=CN2C)C=CC1=O 409415914 GOQJDPSNBTVGNH-XTUZQTQMSA-N 241.290 2.481 30 50 BEEA C[C@@H](NC(=O)[C@@H]1CO1)c1cccc2ccccc12 1875372351 DIHFMTFIMPTDNJ-YGRLFVJLSA-N 241.290 2.416 30 50 BEEA N#CCC(=O)Nc1ccc(OC(F)(F)F)cc1 999680 RCYAMEKUNPRZAA-UHFFFAOYSA-N 244.172 2.437 30 50 BEEA CC1=C[C@H](C)[C@H](/C=N/n2cnnc2)[C@@H](C)C1 4166758 UAUNHPQNZAJKTA-ORGZKNABSA-N 218.304 2.350 30 50 BEEA C[C@H](CN[C@H]1CCC[C@H](C#N)C1)N1CCCC1 952877780 VLRGCKHEPJDIDZ-RDBSUJKOSA-N 235.375 2.143 30 50 BEEA N#Cc1cc(I)ccc1F 404164 BIZHQRAAZMDWNK-UHFFFAOYSA-N 247.010 2.302 30 50 BEEA in-vitro C[Si](C)(C)C#CC(=O)c1cccnc1 196042311 CHBFIURELMQMQQ-UHFFFAOYSA-N 203.317 2.145 30 50 BEEA C=C(C)CNC(=O)N[C@@H]1CC[C@H](SC)C1 156860735 UIDARUVXVUJGAI-ZJUUUORDSA-N 228.361 2.146 30 50 BEEA C=C[C@@H](C)OC(=O)c1cccc2cn[nH]c12 187514256 UYHUQNMGONLVJO-MRVPVSSYSA-N 216.240 2.294 30 50 BEEA CC1(C)OB(C2=CC[C@@H](O)CC2)OC1(C)C 204272633 CJCRPHXXLKDDES-SNVBAGLBSA-N 224.109 2.089 30 50 BEEA in-vitro C[C@@H]1C[C@]1(C#N)C(=O)Nc1ccc(F)cc1 336233393 FQFFPNLYCURYJF-PRHODGIISA-N 218.231 2.314 30 50 BEEA C[C@@]1(C(=O)Nc2cccc(C(F)(F)F)c2)CO1 3913038 KBAIZDIRTZZBAQ-JTQLQIEISA-N 245.200 2.433 30 50 BEEA C[C@H]1C[C@]1(C#N)C(=O)Nc1ccc(F)cc1 336233394 FQFFPNLYCURYJF-QPUJVOFHSA-N 218.231 2.314 30 50 BEEA CC(C)(C)OC(=O)Nc1ccc(C#N)nc1 67802481 PORXJOIBOYMOMQ-UHFFFAOYSA-N 219.244 2.300 30 50 BEEA in-vitro CCOc1cc(C#N)ccc1OCC[C@H](C)O 122678021 ZSUKYQIYJDXWAR-JTQLQIEISA-N 235.283 2.107 30 50 BEEA N#CCc1c(Br)cccc1[N+](=O)[O-] 238065960 IUAHSDCLKADDEZ-UHFFFAOYSA-N 241.044 2.423 30 50 BEEA CCOC(=O)[C@H]1C[C@H](/C=N/O)C2=C1[C@H]1CC[C@H]2C1 257358474 URRZPINHJXDAII-RONWZTPOSA-N 249.310 2.372 30 50 BEEA COc1c(F)cc(C#N)cc1Br 258360793 GKYSXQMRTLUTOJ-UHFFFAOYSA-N 230.036 2.468 30 50 BEEA C=CCS(=O)(=O)c1nc2ccccc2s1 81587 LLETVIRFTRIQGN-UHFFFAOYSA-N 239.321 2.256 30 50 BEEA N#CC1(c2ccccc2F)CCOCC1 49671862 JOYSNTZJNYCWMW-UHFFFAOYSA-N 205.232 2.397 30 50 BEEA in-vitro CC[C@@H](O)C#C[C@@](C)(O)CCC=C(C)C 2077741 MFUMAMONCVKBLU-OLZOCXBDSA-N 210.317 2.258 30 50 BEEA C=CCOc1cccc(C(=O)NCC)c1 4841395 ZGWOCJCVQMXKEK-UHFFFAOYSA-N 205.257 2.001 30 50 BEEA CO/N=C1\CC(C)(C)Cc2nc(N)sc21 5915114 VIZUPJLQECPLFP-NTUHNPAUSA-N 225.317 2.048 30 50 BEEA C=CCNC(=O)[C@@H](CC)Oc1ccccc1OC 8498816 OAINCNFQICAFPI-LLVKDONJSA-N 249.310 2.155 30 50 BEEA COc1cc2c(cc1Cl)CC/C2=N/O 102315808 IJNQFDMOQHSTTL-XFXZXTDPSA-N 211.648 2.473 30 50 BEEA FC(F)(F)Oc1ccccc1OC[C@H]1CO1 218735951 DOYOTRQTEKTRNX-SSDOTTSWSA-N 234.173 2.363 30 50 BEEA N#Cc1ccc(C(=O)O)cc1C(F)(F)F 238660999 MLKHYEZBRDXLEK-UHFFFAOYSA-N 215.130 2.275 30 50 BEEA Cc1cc(=O)oc2cc(OCC#N)ccc12 1896423 CHEJMMUWVPMMQY-UHFFFAOYSA-N 215.208 2.004 30 50 BEEA aggregator,biogenic N#Cc1cccc(N2CCC[C@@H]2c2ccn[nH]2)n1 287545568 BUFNXTWYKVNHPF-GFCCVEGCSA-N 239.282 2.018 30 50 BEEA C=C/C(O)=N/C[C@@H](c1ccsc1)N(C)C 328598353 LSHKMQOKPXXMFF-JTQLQIEISA-N 224.329 2.493 30 50 BEEA C[C@@H](/C=N/O)Cc1ccc2c(c1)OCO2 13147414 ISLHQWBNLXYVQG-OPYOOOJUSA-N 207.229 2.054 30 50 BEEA in-vitro CC1(C)[C@@H](O)C[C@@H]1Nc1ccc(F)cc1C#N 129378554 NASVWUUARZVBRW-RYUDHWBXSA-N 234.274 2.269 30 50 BEEA Cc1ccncc1C(=O)N1CCC[C@@](C)(C#N)C1 612371270 HIOMTWSOPDQQFH-AWEZNQCLSA-N 243.310 2.156 30 50 BEEA CC#CC(=O)N[C@H]1C[C@@H](OC(C)(C)C)C1(C)C 1637836873 DQFAWRAOONHGFX-WDEREUQCSA-N 237.343 2.108 30 50 BEEA OC1=C/C(=N\c2cccc3cccnc23)CN1 1848443905 LABMZQUUYJAVLM-MHWRWJLKSA-N 225.251 2.310 30 50 BEEA CC/N=C(\NCC)NCCC1=CCCC1 133347755 UBWRCPMLKTVQIZ-UHFFFAOYSA-N 209.337 2.062 30 50 BEEA CCOc1ccc([C@]2(C)O[C@H]2C#N)cc1 306156878 MDVWLUVCDLSYGW-RYUDHWBXSA-N 203.241 2.223 30 50 BEEA C=CC1CCN(C(=O)c2cccc(O)c2)CC1 334169470 AXQKDUKDGIKXRJ-UHFFFAOYSA-N 231.295 2.430 30 50 BEEA CC(=O)c1sc(NC(C)C)c(C#N)c1N 35323897 XAJDWPWCDMQHSZ-UHFFFAOYSA-N 223.301 2.225 30 50 BEEA CCOC(=O)C[C@@H](C#N)c1cccc(OC)c1 41260378 HYFNZPUVJOTMIF-NSHDSACASA-N 233.267 2.256 30 50 BEEA CCOC(=O)[C@H]1C[C@@H]1B1OC(C)(C)C(C)(C)O1 202434214 AAORUCVESAXSRS-IUCAKERBSA-N 240.108 2.032 30 50 BEEA CC[C@@]1(C=O)CCN(C(=O)OC(C)(C)C)C1 238275314 RSBZAOTXPOILQX-GFCCVEGCSA-N 227.304 2.223 30 50 BEEA CC1=C/C(=N\Nc2cccnn2)CCC1 2325733328 DMKQRUKSKQCKPW-RAXLEYEMSA-N 202.261 2.375 30 50 BEEA CC(=O)OCc1c(C)cc(C)c(/C=N/O)c1C 272681 UMAWUOOBMAJCSL-MKMNVTDBSA-N 235.283 2.483 30 50 BEEA Nc1sccc1/C(O)=N/Cc1ccncc1 6393795 VBXNARXBMSHZBB-UHFFFAOYSA-N 233.296 2.230 30 50 BEEA C=CC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O 34511336 FPMRFGHGLLFAJZ-MRVPVSSYSA-N 243.303 2.177 30 50 BEEA C=CCSCC(=O)n1nc2ccccc2c1N 170605113 KXKDVTDOMXEBDR-UHFFFAOYSA-N 247.323 2.178 30 50 BEEA C=CCSc1nnc2[nH]c3ccccc3n12 4268604 NTNJFDPGPYELFH-UHFFFAOYSA-N 230.296 2.489 30 50 BEEA CCOC(=O)[C@H](C#N)N=Nc1ccccc1 257359399 ZZAUOILIPHYSIL-JTQLQIEISA-N 217.228 2.226 30 50 BEEA N#Cc1ccncc1N1CCC(CF)CC1 295026817 RGHWWZQUXOWEOJ-UHFFFAOYSA-N 219.263 2.139 30 50 BEEA CC1(C)CC(=O)C=C(n2ccccc2=O)C1 339706 CBJJKJUBCFEPKU-UHFFFAOYSA-N 217.268 2.078 30 50 BEEA CC[C@@H]1S[C@H](C)CC(=NNC(N)=S)[C@@H]1C 252679946 UAUHIFSBKYNFHU-FJXKBIBVSA-N 245.417 2.116 30 50 BEEA O=C1C=CC=CC1=N/C=C/Nc1ccccc1O 606503661 OMJNMRJMNUREOJ-KOBPNRPCSA-N 240.262 2.411 30 50 BEEA CO/C(O)=N/c1nnc(Cc2ccccc2)s1 1298540 ZQVIBMPIELPRTQ-UHFFFAOYSA-N 249.295 2.321 30 50 BEEA N#Cc1cnn2cc3c(nc12)-c1ccccc1OC3 1386724 AJAZCYDEANMXSB-UHFFFAOYSA-N 248.245 2.160 30 50 BEEA C#CCN(C)C(=O)c1ccc(F)c(Cl)c1F 225636342 MDLWFOLJYWIMTE-UHFFFAOYSA-N 243.640 2.323 30 50 BEEA C=CCO[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12 254845555 FBOXKELXQKWVGV-RYUAPSCTSA-N 206.285 2.001 30 50 BEEA N#Cc1cccc(-c2cncc3nc[nH]c23)c1 2356160423 RDJMPJXSWCNOLN-UHFFFAOYSA-N 220.235 2.497 30 50 BEEA N#Cc1ccc(-c2ccncc2C(=O)O)cc1 65355617 JBDWRDZLMVIYDW-UHFFFAOYSA-N 224.219 2.318 30 50 BEEA in-vitro C=C(C)CN[C@@H](C)c1ccc(-n2cncn2)cc1 181515511 BJXIOTGJQMMGGK-LBPRGKRZSA-N 242.326 2.494 30 50 BEEA CCC[C@@]1(C(=O)OCC)O[C@]1(C)CC 211894466 DYSDCMWQCSLAPC-MNOVXSKESA-N 200.278 2.287 30 50 BEEA COc1cc(C)c(OC[C@@H]2CO2)c(C)c1 1875378408 CMKVYMDMQABSAE-NSHDSACASA-N 208.257 2.090 30 50 BEEA CC1=C(C)[C@]2(C)[C@]3(C)O[C@]3(C)[C@]2(C)C1=O 3123665 LNOMNTVPMSFBPH-QNWHQSFQSA-N 206.285 2.479 30 50 BEEA C[C@@H]1CCC[C@@H](C)C1NC(=O)c1ccc(C#N)[nH]1 269916092 XDFRGBKVSXUNKT-NXEZZACHSA-N 245.326 2.441 30 50 BEEA O/N=C/c1ccccc1Br 16123612 PSIRFUPZHPEKAE-WEVVVXLNSA-N 200.035 2.257 30 50 BEEA in-vitro Cc1cc(C#N)cc(Oc2cccnc2)n1 161160996 PLVDLEDJVXIUDA-UHFFFAOYSA-N 211.224 2.449 30 50 BEEA C#CCC(C)(C)COC(=O)c1ccco1 170593193 ZNGPSSDMGXPJJN-UHFFFAOYSA-N 206.241 2.486 30 50 BEEA O=C1C(Cl)=C(Cl)C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 216043506 WEGSYDIPZCRXKT-ZTYPAOSTSA-N 243.089 2.266 30 50 BEEA N#Cc1ccc(OC(=O)c2ccc(O)cc2)cc1 478340 XAZYJGRIISZODM-UHFFFAOYSA-N 239.230 2.483 30 50 BEEA C[C@H]1CCCN(c2ncccc2C#N)C1 19427828 AGHYQCZLRZJKLW-JTQLQIEISA-N 201.273 2.190 30 50 BEEA COCc1cc(C)nc(N2CCCC2)c1C#N 19804493 HVUALIOPHRDYKQ-UHFFFAOYSA-N 231.299 2.008 30 50 BEEA CC(C)(C)OC(=O)N1C[C@@H]2CC(C=O)C[C@H]2C1 59979843 IAUYRDUQIWSCOC-QWRGUYRKSA-N 239.315 2.078 30 50 BEEA N#Cc1cccc(-c2nccn2[C@@H]2CCOC2)c1 1940196655 YBVXNDBJHBLJTK-CYBMUJFWSA-N 239.278 2.383 30 50 BEEA CC(C)(C)OC(=O)N[C@@H](C=O)C1CCCC1 220510130 XXTGXCWJVRFVKS-JTQLQIEISA-N 227.304 2.269 30 50 BEEA CCOC(=O)[C@@H](C#N)N=Nc1ccccc1 257359400 ZZAUOILIPHYSIL-SNVBAGLBSA-N 217.228 2.226 30 50 BEEA C=CCc1ccc(OC(C)=O)c(OC(C)=O)c1 1220007 OLBAYJUQWFSQAY-UHFFFAOYSA-N 234.251 2.266 30 50 BEEA biogenic N#Cc1ccnc(-c2ccc(C=O)cc2)c1 3883862 UEHUHSUVKRLJGM-UHFFFAOYSA-N 208.220 2.433 30 50 BEEA in-vitro N#Cc1ccc(-c2ccc(F)cc2)[nH]c1=O 11902820 PYJGVVJYSZCUCO-UHFFFAOYSA-N 214.199 2.053 30 50 BEEA in-vitro N#Cc1cc(OC(F)(F)F)ccc1[N+](=O)[O-] 39953636 STFMZRHACYMUGG-UHFFFAOYSA-N 232.117 2.365 30 50 BEEA in-vitro C#C[C@]1(O)C[C@H](C)S[C@@H]2CCCC[C@H]21 59383600 HMMPBKORGPXTEU-QCNOEVLYSA-N 210.342 2.435 30 50 BEEA N#Cc1ccc(OCC2(C#N)CC2)cc1F 334221609 XFCATUNRZZNCKA-UHFFFAOYSA-N 216.215 2.380 30 50 BEEA N#CCCNc1cc(Cl)ccc1C(=O)O 1713705 MQUOOVWFDBNWCR-UHFFFAOYSA-N 224.647 2.364 30 50 BEEA CN(CCC#N)C1=CC(=O)CC(C)(C)C1 4828180 HNEFWXLWNFHDDF-UHFFFAOYSA-N 206.289 2.105 30 50 BEEA O=C1CCCC(=O)C1=CNCCc1ccccc1 100457052 VLYKGJWLSABHKX-UHFFFAOYSA-N 243.306 2.025 30 50 BEEA C=CCCCCCN1CC[C@H](O)[C@H](C)C1 194360196 CQTIZVYLLGRCLH-OLZOCXBDSA-N 211.349 2.436 30 50 BEEA C[C@@H]1N=C(O)CC[C@@H]1/N=C(/O)[C@@H]1C[C@H]1C1CC1 328689532 DAQVVCWPQNNJDC-BBHBSTQDSA-N 236.315 2.496 30 50 BEEA C[C@@H](Oc1ccccc1)C(=O)C=CN(C)C 1857777527 LBVHCCRCTWKYHH-LLVKDONJSA-N 219.284 2.098 30 50 BEEA C[C@@H]1C[C@@H]1C(=O)Nc1ccccc1C#N 6699278 OXEUXVRZKNCSAM-SCZZXKLOSA-N 200.241 2.153 30 50 BEEA C=CC(C)(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O 34511335 FPMRFGHGLLFAJZ-QMMMGPOBSA-N 243.303 2.177 30 50 BEEA CC1(C)CC(=O)C(=CNc2cccnc2)C(=O)C1 100522899 KMXZXNWYTXZSPF-UHFFFAOYSA-N 244.294 2.336 30 50 BEEA C=CCOCCN[C@@H](C)c1cccc(O)c1 282120981 ATEHJBGGUXXTNM-NSHDSACASA-N 221.300 2.245 30 50 BEEA CN(C)NC1=CC(=O)C[C@@H](c2ccccc2)C1 1445989 WBCCWSOLJDIKQB-LBPRGKRZSA-N 230.311 2.083 30 50 BEEA CC(C)N(CC#C[C@H](C)O)Cc1ccccc1 2472969 JESMPIWGMKDYSZ-AWEZNQCLSA-N 231.339 2.281 30 50 BEEA COCC(F)(F)C(F)(F)C(F)(F)F 72265690 ZUBVOEGCTVLBQN-UHFFFAOYSA-N 214.080 2.466 30 50 BEEA in-vitro CN1CCC(=NNc2cccc([N+](=O)[O-])c2)CC1 328578074 WGEJFXFMJCMLQB-UHFFFAOYSA-N 248.286 2.088 30 50 BEEA CC(C)(C#N)NC(=O)OCc1ccccc1 21297164 DJQKBMUYZUEUBU-UHFFFAOYSA-N 218.256 2.215 30 50 BEEA in-vitro N#C[C@@H]1C[C@H]2C(=O)CC[C@H]1N2Cc1ccccc1 256067362 TVYGDFUPJBRXFP-MJBXVCDLSA-N 240.306 2.132 30 50 BEEA N#CCN1CC=C(c2ccc(Cl)nc2)CC1 375000486 WWCHORKDKKOGRE-UHFFFAOYSA-N 233.702 2.348 30 50 BEEA C=CCC(O)(CC=C)CNc1nc(C)cc(C)n1 1506421348 HHTPBGGZIWMYPI-UHFFFAOYSA-N 247.342 2.389 30 50 BEEA C=CCNC(=S)Nc1ccc(OC)cc1 2273185 REZDXTXPJKIOKH-UHFFFAOYSA-N 222.313 2.168 30 50 BEEA N#Cc1cc(Br)cc([N+](=O)[O-])c1 4013976 RQGCXODNTLHVQJ-UHFFFAOYSA-N 227.017 2.229 30 50 BEEA in-vitro CCOC(=O)NOC(=O)c1ccc(Cl)cc1 85999747 BCKFAGRVUUHYCH-UHFFFAOYSA-N 243.646 2.158 30 50 BEEA C=C[C@H](C)OC(=O)c1sc(C)nc1C 187530186 DSELWAZZXOHCRQ-LURJTMIESA-N 211.286 2.491 30 50 BEEA COc1ccc(C(F)(F)F)nc1CC#N 238354997 DGVWIFMUOGYMHA-UHFFFAOYSA-N 216.162 2.175 30 50 BEEA C#Cc1cccc(CN[C@@H](C)[C@@H]2CCOC2)c1 585086730 YXTMJAXTMGNNMU-SWLSCSKDSA-N 229.323 2.183 30 50 BEEA N#Cc1cc(C(=O)O)sc1C(F)(F)F 675047759 BBJJZTNCCBOKGE-UHFFFAOYSA-N 221.159 2.337 30 50 BEEA Cc1cc(Br)cc(C#N)c1O 36532709 TWYOQUWFJTZSDH-UHFFFAOYSA-N 212.046 2.335 30 50 BEEA in-vitro CC(C)(C)C(=O)Nc1ncc(F)cc1C#N 77011193 RRBQWBBAPREJME-UHFFFAOYSA-N 221.235 2.077 30 50 BEEA in-vitro C=CCNc1nnc(-c2ccncc2)s1 2316821 TYVBCLMVEAQMPD-UHFFFAOYSA-N 218.285 2.198 30 50 BEEA Cc1cc(C#N)c(N[C@H](C)C(C)(C)O)nc1C 826767279 LLAWBNMJEMBIGG-SNVBAGLBSA-N 233.315 2.141 30 50 BEEA C=CC(=O)NC(C)(C)C#Cc1ccccc1 1875368234 AGVTUARXTSZAPJ-UHFFFAOYSA-N 213.280 2.119 30 50 BEEA C=CCC[C@](C)(O)C#CCN(CC)CC 2469384 SZAIQQIEAYFDEU-ZDUSSCGKSA-N 209.333 2.049 30 50 BEEA N#Cc1ncc(Br)cc1Cl 44790322 SIYPZKHSXDFDRA-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA in-vitro C=CCNC(=O)CSCC(C)(C)C 225640477 ROUYESUOHKLJAF-UHFFFAOYSA-N 201.335 2.068 30 50 BEEA Cc1ccc(C#N)c(N2CC[C@@](C)(F)C2)n1 334363933 MCAMUGCKGPMLSA-GFCCVEGCSA-N 219.263 2.200 30 50 BEEA N#Cc1cccnc1N[C@H]1CC[C@@H](F)C1 335886664 FDLYVQNVFMHPMT-ZJUUUORDSA-N 205.236 2.256 30 50 BEEA N#Cc1sccc1-c1nc(C(=O)O)cs1 725246029 PIBPKUYQMWLTSK-UHFFFAOYSA-N 236.277 2.441 30 50 BEEA O=C([C@H]1CO1)N(C1CC1)[C@H]1CCc2ccccc21 1875372212 ABFBWAMRJCHDFK-UONOGXRCSA-N 243.306 2.064 30 50 BEEA C=CCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 1764625 GSUJYIQTPFRZOY-UHFFFAOYSA-N 224.172 2.068 30 50 BEEA COC1=CC(=O)[C@]2(C)CC=C(C)C[C@@H]2C1=O 4831118 IQRVHRKKORFMTJ-NOZJJQNGSA-N 220.268 2.031 30 50 BEEA C#C[C@]1(O)C[C@H](C)S[C@H]2CCCC[C@@H]21 584904249 HMMPBKORGPXTEU-BJDJZHNGSA-N 210.342 2.435 30 50 BEEA C#C[C@@](C)(CC)NC(=O)Nc1cccc(C)n1 585140907 MLXFEBOZGDZOAS-ZDUSSCGKSA-N 231.299 2.313 30 50 BEEA CC(=O)Nc1sc2c(c1C#N)CCC2 40048 SVVQBULYYMXCDX-UHFFFAOYSA-N 206.270 2.067 30 50 BEEA O=C1/C(=C\c2cccs2)N2CCC1CC2 145693 NZBSBCCCGCUASD-DHZHZOJOSA-N 219.309 2.384 30 50 BEEA C=CCSc1nc2ccccc2n1CC(=O)O 2570202 KZYPKCRIFNXKTH-UHFFFAOYSA-N 248.307 2.399 30 50 BEEA Cc1cc(=O)oc2c(C)c(OC[C@H]3CO3)ccc12 26476536 WEYPRTGMDWTTJV-SNVBAGLBSA-N 246.262 2.187 30 50 BEEA CC(C)c1cc(C(=O)N2CC[C@@](C)(C#N)C2)no1 598417851 NGHSYPDINTXEPK-ZDUSSCGKSA-N 247.298 2.174 30 50 BEEA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ncccc1C#N 670460093 XQZQJTPQVWJTRH-ITGUQSILSA-N 243.310 2.099 30 50 BEEA CCc1ccc([C@H](C)NC(=O)CC#N)cc1 355400 RRGIPXOTKKBHCS-JTQLQIEISA-N 216.284 2.340 30 50 BEEA in-vitro CCN(CC)CC/N=C/c1ccc(OC)cc1 2167577 JFHZNIWFTKKGNA-NTCAYCPXSA-N 234.343 2.456 30 50 BEEA N#Cc1c(O)nc2ccccc2c1Cl 2574911 JWBMUCZTOBYSEM-UHFFFAOYSA-N 204.616 2.465 30 50 BEEA O=CC1CCN(Cc2ccccc2)CC1 2579305 SGIBOXBBPQRZDM-UHFFFAOYSA-N 203.285 2.098 30 50 BEEA in-vitro CC(C)(C)COS(=O)(=O)c1ccccc1 44082587 UAIQNCSAQGGKRL-UHFFFAOYSA-N 228.313 2.438 30 50 BEEA in-vitro C[C@H]1C[C@@H](C=O)CCN1C(=O)OC(C)(C)C 138412425 LTVKOAXXMXYLCK-UWVGGRQHSA-N 227.304 2.221 30 50 BEEA in-vitro N#CC/N=C(/O)C(F)(F)c1ccc(F)cc1 328590344 VOUDDBDTUAJYRW-UHFFFAOYSA-N 228.173 2.398 30 50 BEEA C(=N/Nc1nc2ccccc2[nH]1)\c1ccncc1 3902922 SNMXNQRKRHANMS-OQLLNIDSSA-N 237.266 2.404 30 50 BEEA CCOC(=O)[C@@H]1c2ccccc2C=C[C@H]1C#N 4088182 LXHFUJZYPRCIOK-AAEUAGOBSA-N 227.263 2.500 30 50 BEEA N#Cc1ccc(CN)c(C(F)(F)F)c1 118478469 QUZPTSQKVWERRT-UHFFFAOYSA-N 200.163 2.036 30 50 BEEA CC(C)[C@@H](O)C1(CNc2cccnc2C#N)CC1 291035660 ZHZCANFJUBLOLM-CYBMUJFWSA-N 245.326 2.162 30 50 BEEA c1ccc([C@@H]2CNC(=NCc3ccoc3)N2)cc1 2325863838 YMEWTJYISGEMTO-ZDUSSCGKSA-N 241.294 2.070 30 50 BEEA C=CCOc1ccc(NC(=O)CCC(=O)O)cc1 6742703 VQPJRPLLIZHANE-UHFFFAOYSA-N 249.266 2.055 30 50 BEEA C=CCc1c(C)nc(-c2ccccc2)[nH]c1=O 8660861 YFZLXQQUPPACGT-UHFFFAOYSA-N 226.279 2.474 30 50 BEEA N/C(S)=N/N=C/c1ccc2ccccc2c1 8687026 YGAUDXIKISOSGC-RIYZIHGNSA-N 229.308 2.418 30 50 BEEA aggregator N#Cc1cncc(-c2cccc(C=O)c2)c1 87282187 XZWZJZPWQBKKPH-UHFFFAOYSA-N 208.220 2.433 30 50 BEEA CO/C(O)=C/C(=O)c1ccc(-n2ccnc2)cc1 102320599 MSVFZVATGKGIRR-MDWZMJQESA-N 244.250 2.101 30 50 BEEA C#CCCN[C@@H](C)Cc1ccccc1F 162538641 BSTBEHWQVJAFJA-NSHDSACASA-N 205.276 2.370 30 50 BEEA Cc1ccc(C#N)cc1B1OC(C)(C)C(C)(C)O1 169748165 GAEPDTKCKFRFPX-UHFFFAOYSA-N 243.115 2.166 30 50 BEEA CC[C@H]1C=CCN1Cc1cc(C#CCO)cs1 952969801 BOLXFFUCDIDSQK-ZDUSSCGKSA-N 247.363 2.242 30 50 BEEA O=C1C(Cl)=CC(=NCl)C=C1Cl 155249 YHUMTHWQGWPJOQ-UHFFFAOYSA-N 210.447 2.409 30 50 BEEA in-vitro CCOC(=O)c1cc(C)nc(Cl)c1C#N 162938 XUXBHWPRQGVLRY-UHFFFAOYSA-N 224.647 2.092 30 50 BEEA in-vitro N#C[C@H](C(=O)C(F)(F)F)c1ccccc1 2149733 BLFCSOQPFPFQHF-QMMMGPOBSA-N 213.158 2.425 30 50 BEEA in-vitro N#Cc1cccc(OC[C@H]2CCCO2)c1 19510264 OZNVHOVYAZOZCQ-GFCCVEGCSA-N 203.241 2.116 30 50 BEEA in-vitro COc1ccc([C@@H](C#N)NC(C)C)cc1OC 20175470 VMKVHFQCSHMELT-LLVKDONJSA-N 234.299 2.266 30 50 BEEA COC1=CC(=O)[C@H]2[C@H]1[C@H]1CC[C@H]2C12CC2 257356139 GDZFHOXOQPMWBN-FUAUIPCOSA-N 204.269 2.152 30 50 BEEA CC(C)(C)OC(=O)N[C@]1(C=O)CCC[C@@H]2C[C@H]21 1772716404 NYJIPAYHFZIPKD-BREBYQMCSA-N 239.315 2.269 30 50 BEEA CCO/C=N/c1c(C#N)cnn1-c1ccccc1 2796942 JUEIXHBUUMFKDF-XNTDXEJSSA-N 240.266 2.440 30 50 BEEA CC[C@]1(c2ccccc2F)O[C@H]1C(=O)OC 168209195 HDFIRINCEXGTNX-CMPLNLGQSA-N 224.231 2.003 30 50 BEEA CC#CC(=O)N(C)[C@H](CC)c1ccncc1 788304984 DPFUVAQYHISGRF-GFCCVEGCSA-N 216.284 2.014 30 50 BEEA CCc1ccc(N/N=C(\Cl)C(=O)OC)cc1 97943445 RRXJGPBIBBUEKI-UVTDQMKNSA-N 240.690 2.386 30 50 BEEA C=C(C)CN(C)C(=O)c1c(O)cccc1F 131554640 ASXYTRWXVBWHCE-UHFFFAOYSA-N 223.247 2.179 30 50 BEEA Cc1ncc(CN(C)c2ccnc(C#N)c2)s1 283683008 XVKRFBLBLLGZNJ-UHFFFAOYSA-N 244.323 2.355 30 50 BEEA Cc1cc(C#N)c(N)cc1Br 575444436 JCJPRKRZXLJIGL-UHFFFAOYSA-N 211.062 2.211 30 50 BEEA C=CCC(O)(CC=C)CNc1nc(C)cnc1C 1529125088 ISTGPLAKMZHRIL-UHFFFAOYSA-N 247.342 2.389 30 50 BEEA CCN(CC)CC#CC[C@@H](C)OCCC#N 2930818 AQXCTIPSQJETKP-CYBMUJFWSA-N 222.332 2.040 30 50 BEEA C=CCC(=O)N1CCO[C@@H](Cc2ccccc2)C1 11842205 QRJCUNUGZGZBES-AWEZNQCLSA-N 245.322 2.033 30 50 BEEA N#Cc1ccc(OC[C@H]2CCCO2)cc1 12879727 RMIJDHPPGNZLRN-GFCCVEGCSA-N 203.241 2.116 30 50 BEEA N#Cc1ccc(OC(F)(F)F)cc1N 98213427 AHMPXTDNCULSNA-UHFFFAOYSA-N 202.135 2.039 30 50 BEEA in-vitro CC(C)(C)OC(=O)N1CCC[C@]2(CC1)CO2 117662749 FSFSGVISPUOWAO-LBPRGKRZSA-N 227.304 2.176 30 50 BEEA in-vitro CC1(C)OB(C2CCOCC2)OC1(C)C 169743698 NLSMOSUUBUCSPL-UHFFFAOYSA-N 212.098 2.259 30 50 BEEA in-vitro CC1(C)OB(/C=C/[C@H]2CCOC2)OC1(C)C 306897054 RTGPSGQGXJBZEC-STUBTGCMSA-N 224.109 2.211 30 50 BEEA N#Cc1ccncc1N[C@H]1CC[C@@H](F)C1 335887075 XZAXRZRPXAZUBA-ZJUUUORDSA-N 205.236 2.256 30 50 BEEA CC1CC(C)(CNc2cc[nH]c(=N)c2C#N)C1 2325775589 NMGUESOUNDCMAT-UHFFFAOYSA-N 230.315 2.214 30 50 BEEA CC(C)(C)[C@@](C)(O)C#CCN1CCCCC1 296018 NDHPXRNUMRFRRQ-AWEZNQCLSA-N 223.360 2.273 30 50 BEEA N#Cc1cccc(-c2cccc(C=O)n2)c1 1443087 SBBBRGAVNLQEHG-UHFFFAOYSA-N 208.220 2.433 30 50 BEEA CC(C)(C)OC(=O)N[C@@H](C=O)Cc1ccccc1 2564775 ZJTYRNPLVNMVPQ-GFCCVEGCSA-N 249.310 2.321 30 50 BEEA in-vitro N#CCc1c(C(F)(F)F)ccnc1F 238599270 KZXKVIUZTLHFQJ-UHFFFAOYSA-N 204.126 2.306 30 50 BEEA CC#CCSCC(=O)Nc1ccccc1 252507521 WNSQKSFNTIUTBT-UHFFFAOYSA-N 219.309 2.382 30 50 BEEA COc1ncc(-c2ccsc2C#N)cn1 725245550 JZRNCVMOZGZFPC-UHFFFAOYSA-N 217.253 2.085 30 50 BEEA N#Cc1cc2c(nc1SCC(=O)O)CCCC2 3682847 RXPZBCDFDVOHFA-UHFFFAOYSA-N 248.307 2.009 30 50 BEEA Cc1cc(C)nc(N/N=C/c2ccccc2O)n1 4614302 VNMBQWKUSGVGQQ-RIYZIHGNSA-N 242.282 2.245 30 50 BEEA N#C[C@H]1CCN(c2ccc(Cl)cc2)C1=O 12336637 OKPAZZYGDHLPBU-MRVPVSSYSA-N 220.659 2.216 30 50 BEEA in-vitro Cc1cc(C#N)c(Br)nc1C 32168054 NBTLTCYYIULTID-UHFFFAOYSA-N 211.062 2.333 30 50 BEEA in-vitro CC(C)CNC=C1C(=O)c2ccccc2C1=O 100588974 YJTIDQHDOGQYER-UHFFFAOYSA-N 229.279 2.195 30 50 BEEA Cc1ccccc1B1O[C@H](C)CC(C)(C)O1 169807395 IXXAHCZZPHENLU-LLVKDONJSA-N 218.105 2.294 30 50 BEEA in-vitro N#Cc1ccc(-c2nc(-c3ccncc3)no2)nc1 225386962 USDNQYXIRADJDE-UHFFFAOYSA-N 249.233 2.065 30 50 BEEA Cc1n[nH]cc1-c1cccc(F)c1C#N 725271541 HFQOPZOXXXZZAO-UHFFFAOYSA-N 201.204 2.396 30 50 BEEA COC(=O)c1c(C)oc2ccc(OCC#N)cc12 2476565 TYFXCKONNIOABQ-UHFFFAOYSA-N 245.234 2.430 30 50 BEEA biogenic CCC/C=C(/CCC)B1OCCNCCO1 197249424 DDUALPSMSSZXNB-GHXNOFRVSA-N 225.141 2.177 30 50 BEEA N#C[C@]1(Cl)CCN(Cc2ccccc2)C1 252478872 AWMXSHLAWFWXIA-GFCCVEGCSA-N 220.703 2.393 30 50 BEEA N#CCCOc1cccc(OCCC#N)c1 4005742 GURUUNSWZMJSKP-UHFFFAOYSA-N 216.240 2.272 30 50 BEEA CC(=O)c1cc[n+](CC(=O)c2cccs2)cc1 5613446 CSRNLZUPRQAIRU-UHFFFAOYSA-N 246.311 2.121 30 50 BEEA C=CCNC(=O)[C@@H](C)Oc1cccc(C)c1C 30849084 MTGMDVYILPCHMS-GFCCVEGCSA-N 233.311 2.373 30 50 BEEA CCCNc1ccc(C#N)cc1[N+](=O)[O-] 35121313 YPYRGACIMFEUCM-UHFFFAOYSA-N 205.217 2.288 30 50 BEEA in-vitro COc1cc(O)c(C#N)cc1Br 91692051 UCBVLFPUDKPKAC-UHFFFAOYSA-N 228.045 2.035 30 50 BEEA in-vitro N#Cc1cc(Br)c(O)cc1F 97446549 YESGAMVCLNWVKB-UHFFFAOYSA-N 216.009 2.165 30 50 BEEA in-vitro CC(C)(O)CCNc1ccc(F)cc1C#N 131905413 QQTYVSSHIWBRQY-UHFFFAOYSA-N 222.263 2.270 30 50 BEEA O=C1C=C(NCCc2ccccc2)CC1 4638233 NTCSPLZAAORWJB-UHFFFAOYSA-N 201.269 2.066 30 50 BEEA CCN(CC)CC#CC1(O)CCCCC1 4898696 KMMFTPDVDFWYMU-UHFFFAOYSA-N 209.333 2.027 30 50 BEEA Cc1ccc2nc(SCC#N)[nH]c2c1 6506484 LXPOSMCYQUTJGH-UHFFFAOYSA-N 203.270 2.487 30 50 BEEA CC1=C[C@@]2(C3SCCS3)O[C@H]1C[C@H]2C#N 101081642 AFQHBOLIXCYJNU-ATZCPNFKSA-N 239.365 2.420 30 50 BEEA N#Cc1cc2nc[nH]c2cc1Br 237996315 HLPZIMSOERWKIQ-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA C=CC[C@H](CO)Nc1nnc(C(C)(C)C)s1 302110515 ACCMCDUNSUSIQE-MRVPVSSYSA-N 241.360 2.185 30 50 BEEA O=C1C2=C(CCC2)C(=O)[C@]23CCC[C@@]12C3 101048506 VXIDGKSVYJNMLV-CHWSQXEVSA-N 202.253 2.179 30 50 BEEA O=C1C=CC=C/C1=C\NNc1ccccc1 13130081 AWSLIWUMMSIZFW-ZHACJKMWSA-N 212.252 2.182 30 50 BEEA CC1=C(O)c2cc(C)ccc2C(=O)C1=O 139296578 PPKSZCGTLRGKCE-UHFFFAOYSA-N 202.209 2.049 30 50 BEEA biogenic COc1ccc2c(c1)CCC[C@@]21O[C@@H]1C#N 309509363 SBFICJZORPHESX-CHWSQXEVSA-N 215.252 2.149 30 50 BEEA N#CCC(=O)N1CCSC12CCCCC2 408522263 GLMOFZWADSHZIH-UHFFFAOYSA-N 224.329 2.136 30 50 BEEA CC(C)(C)c1ccc(/C=N/n2cnnc2)cc1 255533 KQHYPLWEHYCWSZ-LZYBPNLTSA-N 228.299 2.458 30 50 BEEA O/N=C(\c1ccc(O)cc1O)c1ccccc1F 32634059 WOCSIRGXJTYEPL-SQFISAMPSA-N 247.225 2.464 30 50 BEEA COc1cccc(Br)c1C#N 66325512 BRGJGSKDCPXSHB-UHFFFAOYSA-N 212.046 2.329 30 50 BEEA in-vitro N#CC1(COC(=O)c2n[nH]c3ccccc23)CC1 775829417 YXBBAZZSXCZILM-UHFFFAOYSA-N 241.250 2.023 30 50 BEEA C=CC[C@H]1Nc2ccccc2[C@H]1CCN 5725865 ZYEPAWDPHHIWDP-VXGBXAGGSA-N 202.301 2.489 30 50 BEEA CCC(Br)(Br)C=O 196360197 DVRGKSMFUDWVSW-UHFFFAOYSA-N 229.899 2.081 30 50 BEEA O=C[C@]1(CCOCc2ccccc2)CCOC1 306468010 MYYQLQAUNOKVLL-AWEZNQCLSA-N 234.295 2.199 30 50 BEEA CC(C)[C@H]1c2ccccc2CCN1C(=O)[C@H]1CO1 1875373010 ROXIVDZBCHVQIC-KGLIPLIRSA-N 245.322 2.167 30 50 BEEA Cc1cc(CCC#N)ccc1OC[C@H]1CO1 1875378387 BNCACXKCBHOMPB-GFCCVEGCSA-N 217.268 2.229 30 50 BEEA N#Cc1ccc(N)c(-c2nccs2)c1 146880716 DFKLZGIKDCAEST-UHFFFAOYSA-N 201.254 2.264 30 50 BEEA C=C(C)CN(C)Cc1ccc([S@](C)=O)cc1 178416625 LOQQMLKJTJYPRS-INIZCTEOSA-N 237.368 2.432 30 50 BEEA C=CCC1(C(=O)N2C[C@H](F)[C@H](F)C2)CCC1 295758285 PTIOZXWBSWVNFU-AOOOYVTPSA-N 229.270 2.251 30 50 BEEA CC[C@H](CC#N)NC(=O)c1nc[nH]c1C(C)(C)C 585089520 UIIBVCAEZBQDKD-SECBINFHSA-N 248.330 2.129 30 50 BEEA CC(C)c1ncc(CNc2ncccc2C#N)[nH]1 1472885759 AKJYPNCRQWTTIA-UHFFFAOYSA-N 241.298 2.412 30 50 BEEA N#Cc1cnn(-c2ccc3ccccc3c2)c1N 81390 UNUVTNAZCVLUSG-UHFFFAOYSA-N 234.262 2.479 30 50 BEEA CC(C)(C)OC(=O)N1CCC(C#N)CC1 1436283 UQADQTBQNVARAP-UHFFFAOYSA-N 210.277 2.157 30 50 BEEA in-vitro Cc1cc(C)nc(N/N=C/c2ccco2)n1 4828937 DNCSBJWSCQSVPI-KPKJPENVSA-N 216.244 2.132 30 50 BEEA C=CCN(C)C(=O)NCC1(C2CC2)CC1 155578996 AFVHNVKPNCQFNF-UHFFFAOYSA-N 208.305 2.004 30 50 BEEA CCC(=O)Nc1ccc(C(C)=NO)cc1 252444103 OWJFSHAEWGJFKT-UHFFFAOYSA-N 206.245 2.233 30 50 BEEA CCCOC(=O)[C@H]1O[C@]1(C)c1ccccc1 1695153 GLOUBERQTNNKJT-DGCLKSJQSA-N 220.268 2.254 30 50 BEEA C=CCn1c(CNC(=O)CC)nc2ccccc21 2721288 RLWROZRILSGNCP-UHFFFAOYSA-N 243.310 2.249 30 50 BEEA N#Cc1cccc(C(=O)N2CCCCC2)c1 6401117 VLJJHOCXGISZMY-UHFFFAOYSA-N 214.268 2.184 30 50 BEEA N#CCc1ccc(N)c(Br)c1 36056175 JWDNUJFNVCIOTJ-UHFFFAOYSA-N 211.062 2.097 30 50 BEEA in-vitro C[C@@H]1CCCN2/C(=N/Cc3ccccc3)NC[C@@H]12 1776006243 QGUANGIWOIULGI-OCCSQVGLSA-N 243.354 2.246 30 50 BEEA O=C(CS)Nc1cccc(Cl)c1 275660 DJWPXOOPPHUNGN-UHFFFAOYSA-N 201.678 2.208 30 50 BEEA CSc1sc(C#N)c(N)c1-[n+]1ccccc1 5037757 FVCCOHLBVYHFTC-UHFFFAOYSA-N 248.356 2.201 30 50 BEEA N#Cc1[nH]nc2ccc(Br)cc12 14984973 QIULWQLXNFSZJG-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA in-vitro CC(C)(C)OC(=O)N1CC[C@@H](CC#N)C1 57218734 IPLBXZOFLWOERN-SECBINFHSA-N 210.277 2.157 30 50 BEEA in-vitro C[Si](C)(C)C#C[C@H](O)Cc1ccccc1 169981550 HBSGOYLLGQWALH-ZDUSSCGKSA-N 218.372 2.471 30 50 BEEA in-vitro C[C@]12CCC3=CC(=O)CC[C@@H]3[C@H]1CC[C@H]2O 253706330 RHXBLHCLAZYVEJ-DGAVXFQQSA-N 220.312 2.463 30 50 BEEA OC1=N[C@@H](/C(O)=N/C(C2CC2)C2CC2)CC1 329130141 WQWTXODEKDTNPC-SECBINFHSA-N 222.288 2.250 30 50 BEEA CCCCOC[C@H]1O[C@@H]1COCCCC 1632774 GJMABWSVXMWFDE-VXGBXAGGSA-N 216.321 2.387 30 50 BEEA C=CCNC(=S)Nc1nc2ccccc2o1 3066461 VYWGEPMWKSCBDP-UHFFFAOYSA-N 233.296 2.300 30 50 BEEA C=C(C)CNC(=O)Nc1cccc(C(=O)OC)c1 122396311 GGJMHEGRNMTGTQ-UHFFFAOYSA-N 248.282 2.171 30 50 BEEA CC1(C)OB(c2cc3ccccc3[nH]2)OC1(C)C 169743884 IAQBURSQTCOSBP-UHFFFAOYSA-N 243.115 2.467 30 50 BEEA in-vitro C[C@H]1CN([C@H](C#N)c2cccc(F)c2)CCO1 238881938 BNOBFCYHCQYVAN-GXFFZTMASA-N 234.274 2.111 30 50 BEEA N#C/C(=N\O)c1ncc(C(F)(F)F)cc1Cl 263623179 FKEAAUUURIATCB-GIDUJCDVSA-N 249.579 2.456 30 50 BEEA C#CCN(Cc1cccc(C#N)c1)C1CC1 299410077 ZLDMDGTWPYTZKC-UHFFFAOYSA-N 210.280 2.156 30 50 BEEA COc1cc(/C=C/C(C)=O)cc(OC)c1OC 159662 DPZIOGVAJXVGGL-AATRIKPKSA-N 236.267 2.315 30 50 BEEA C=C1[C@@](O)(c2ccccc2)C2CC[N+]1(C)CC2 260940 CWWRJYICXIWNOZ-HWOWSKLDSA-N 230.331 2.258 30 50 BEEA biogenic C[C@H](/N=C(/NC#N)Nc1ccncc1)C(C)(C)C 18096411 IVVNZDGDKPTYHK-JTQLQIEISA-N 245.330 2.355 30 50 BEEA world C[C@@H]1CN(C)[C@H](C)/C(=C\c2ccco2)C1=O 33846984 APPPFSHVPNUUPK-GBKBBYRWSA-N 219.284 2.202 30 50 BEEA COc1ccccc1NC1=C(C(C)=O)C(=O)CC1 536411 YFYZHRLIVOKZDP-UHFFFAOYSA-N 245.278 2.313 30 50 BEEA Cc1cc(C)nc(/N=C(/N)Nc2ccccc2)n1 4133670 VPUNGERWGVXPEK-UHFFFAOYSA-N 241.298 2.152 30 50 BEEA N#Cc1cc(Br)cc(Cl)n1 156746813 ZFLIBHNMSZUJON-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA in-vitro CC1(C)COB(c2ccccc2Cl)OC1 195990729 HTKUDRCYEPYTOR-UHFFFAOYSA-N 224.496 2.108 30 50 BEEA in-vitro COc1cc(C#N)c(Br)cc1F 206886112 WENXFQWHQDBNGL-UHFFFAOYSA-N 230.036 2.468 30 50 BEEA C=C1[C@H]2[C@@H](O)[C@@H]3[C@@H](C(C)C)CC[C@]1(C)[C@@H]3[C@@H]2O 1772820336 JKWAVUHQXGRTII-LJJRGKOZSA-N 236.355 2.213 30 50 BEEA CC(=O)C[n+]1cc2ccccc2cc1C 2276022 HAEPDCLRCNDBIJ-UHFFFAOYSA-N 200.261 2.025 30 50 BEEA CCCCCCCOc1coc(CO)cc1=O 3130424 CCIDKAHWRLFUNL-UHFFFAOYSA-N 240.299 2.481 30 50 BEEA O=C(/C=C/c1cccnc1)c1ccncc1 3997313 UOWGYMNWMDNSTL-ONEGZZNKSA-N 210.236 2.373 30 50 BEEA in-vivo N#CC1(c2ccc(Cl)cc2)CCNCC1 71522769 PZZPISYIGMLPJB-UHFFFAOYSA-N 220.703 2.485 30 50 BEEA N#Cc1ccc(C=O)cc1Br 95935303 UTYYRLJAFLKUTL-UHFFFAOYSA-N 210.030 2.133 30 50 BEEA in-vitro C=C(C)CNCc1cnc2ccccn12 308848501 NCZOUYDXTJGUFY-UHFFFAOYSA-N 201.273 2.000 30 50 BEEA CC1(C)COc2ccc(OC[C@@H]3CO3)cc21 1875378353 ATLQZZLGMQUQFK-SNVBAGLBSA-N 220.268 2.134 30 50 BEEA C#CCNC(=O)c1cc(Cl)cc(Cl)c1 5409669 XMAFOODNZPJGGR-UHFFFAOYSA-N 228.078 2.356 30 50 BEEA COc1ccc(Br)cc1/C=N\O 16917170 FOPPMJDZHLMQIP-YHYXMXQVSA-N 230.061 2.266 30 50 BEEA CC[C@@H](Cn1ccnc1)Nc1cc(C#N)ccn1 32578158 USSBCXIBDBKOSG-LBPRGKRZSA-N 241.298 2.040 30 50 BEEA N#CCC(=O)N1CCSC[C@H]1c1ccccc1 153832240 UIVNJPWFMYUIMN-LBPRGKRZSA-N 246.335 2.217 30 50 BEEA C=CCCCCCN1CC[C@@H](O)[C@@H](C)C1 235589946 CQTIZVYLLGRCLH-QWHCGFSZSA-N 211.349 2.436 30 50 BEEA CC[C@H](CC#N)NC(=O)[C@@]1(C)C[C@]1(F)Cl 585088771 WYZIHOHGRXMMPT-SZEHBUNVSA-N 232.686 2.109 30 50 BEEA Cc1cccc(O[C@@H](C)/C(O)=N/c2ncn[nH]2)c1 4834293 CJNPKJOVINRYLX-VIFPVBQESA-N 246.270 2.169 30 50 BEEA CC(C)(C)C(N)=C1C(=O)c2ccccc2C1=O 136777697 MWROGEUXNCQCDF-UHFFFAOYSA-N 229.279 2.325 30 50 BEEA N#Cc1ccc2cccc(OC[C@@H]3CO3)c2c1 1875378877 KSMIBTWMBVCGAK-LBPRGKRZSA-N 225.247 2.489 30 50 BEEA C(=N/c1nc[nH]n1)\c1c[nH]c2ccccc12 8381909 ATOTWMTVPZYITR-AWNIVKPZSA-N 211.228 2.037 30 50 BEEA O=C(/C(=N/O)c1ccncc1)c1ccc(F)cc1 141640618 AKUAGNWRWWYKEU-FOWTUZBSSA-N 244.225 2.282 30 50 BEEA O=C1C(Br)=C(O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 252490676 KYXHEFKSXCGVOU-AXMZGBSTSA-N 241.084 2.172 30 50 BEEA C#C[C@](C)(CC)NC(=O)Nc1cccc(C)n1 585140906 MLXFEBOZGDZOAS-CYBMUJFWSA-N 231.299 2.313 30 50 BEEA CCOc1nc2cc(NC(=O)CC#N)ccc2o1 818026651 GXEHJJBPHKWNPW-UHFFFAOYSA-N 245.238 2.079 30 50 BEEA NC(=S)N/N=C/c1ccc(Cl)cc1Cl 28057 RGHAHEATEPYSTR-UUILKARUSA-N 248.138 2.161 30 50 BEEA N#Cc1cnc2cc(O)ccc2c1Cl 16697526 ATENTCYDIFPJRQ-UHFFFAOYSA-N 204.616 2.465 30 50 BEEA in-vitro Fc1ccc(C#CCn2ccnc2)cc1 157385528 XYIJGHIFNJTTFT-UHFFFAOYSA-N 200.216 2.074 30 50 BEEA O=C(NC1(c2ccccc2F)CCCC1)[C@@H]1CO1 1875372666 KMBYGEUUELERIY-LBPRGKRZSA-N 249.285 2.110 30 50 BEEA CO/N=C\c1cc([N+](=O)[O-])ccc1N1CCCC1 5658030 WJLRCPSXMPPQIV-LCYFTJDESA-N 249.270 2.175 30 50 BEEA N#Cc1ccc2c(c1)nnn2C1CCCC1 95495622 QDCIBDZLIWBJHQ-UHFFFAOYSA-N 212.256 2.418 30 50 BEEA C=C(C)CN(CC)C(=O)NCC1(OC)CCC1 181788635 GNKNNLCHJCDLHV-UHFFFAOYSA-N 240.347 2.163 30 50 BEEA CC(C)c1ccc(/C=N/n2cnnc2)cc1 238988 MHZVCDJGINXKCH-VIZOYTHASA-N 214.272 2.284 30 50 BEEA COc1cc(C#CCN2CCCCC2)ccc1O 3683719 IMUHSKPHUKXOPM-UHFFFAOYSA-N 245.322 2.238 30 50 BEEA CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O 3881689 XJHDMGJURBVLLE-BOCCBSBMSA-N 246.306 2.420 30 50 BEEA biogenic,in-man C[C@@H](NCC#Cc1ccccc1)C1CCOCC1 170090540 DDEJXSBQLBPLPY-CQSZACIVSA-N 243.350 2.443 30 50 BEEA N#Cc1c(Br)csc1C(=O)O 575442674 AKEKHJAUYBFGBP-UHFFFAOYSA-N 232.058 2.080 30 50 BEEA O=C1C=C(c2ccccc2)C(=O)C=C1Cl 163101 IXHICAABNXHFRI-UHFFFAOYSA-N 218.639 2.345 30 50 BEEA CC1(C)CCCC2=C1C[C@H]1C(=O)N(O)C(=O)[C@H]1C2 280090 VCZDSIYBQKXBQV-VHSXEESVSA-N 249.310 2.277 30 50 BEEA CCC1=C(O)C(=O)c2ccccc2C1=O 290983 VVAZSPXIJHYPKY-UHFFFAOYSA-N 202.209 2.288 30 50 BEEA C=CCNCCOc1ccc(C(C)=O)cc1 4841573 NRRPZPYTIADCTL-UHFFFAOYSA-N 219.284 2.044 30 50 BEEA N#Cc1c(O)nc(S)nc1-c1ccccc1 5635428 IRXNEFZOFSGSIL-UHFFFAOYSA-N 229.264 2.010 30 50 BEEA CCOc1ccc(OC[C@H]2CO2)c(C)c1 1875379686 URCUIXRUXKJDPS-LLVKDONJSA-N 208.257 2.171 30 50 BEEA CNc1ccnc(-c2cccc(C#N)c2)n1 65465466 CDVYPMBGRUILQK-UHFFFAOYSA-N 210.240 2.057 30 50 BEEA c1ccc(C/N=C2/NC[C@H](C3CCCC3)N2)cc1 1775994023 PNDJYPDBTIJJQE-CQSZACIVSA-N 243.354 2.294 30 50 BEEA CCN(CC)CC#C[C@](C)(O)C(C)(C)C 2485721 RKWMQSLXMOLXSP-ZDUSSCGKSA-N 211.349 2.129 30 50 BEEA CC1(C)CC(=O)C=C(N[C@@H]2CCC[C@H](O)C2)C1 5285218 RHFDFFOLOOSRIS-PWSUYJOCSA-N 237.343 2.153 30 50 BEEA CC(C)=CCC(C)(C)/C=N\n1cnnc1 30713693 AZOCAQBVSYWOEC-AUWJEWJLSA-N 206.293 2.495 30 50 BEEA CCCCCCc1ccc(C#N)c(=O)[nH]1 44126040 NDPVAKPNGOPVEB-UHFFFAOYSA-N 204.273 2.369 30 50 BEEA [N-]=[N+]=Nc1cc2ccc(O)cc2oc1=O 51951737 KKJNQKVCZCNJDI-UHFFFAOYSA-N 203.157 2.440 30 50 BEEA in-vitro COc1ccc(C)cc1[C@]1(C)O[C@@H]1C#N 306377830 MEMNUWAZAARTDC-NEPJUHHUSA-N 203.241 2.141 30 50 BEEA C=C1CC(C)(c2noc(-c3cc(C)[nH]n3)n2)C1 896913740 JIOKIPKSJJRYIR-UHFFFAOYSA-N 230.271 2.376 30 50 BEEA C1CN=C(NN=C2C[C@H]3CC[C@@H](C2)C3)C1 2325777202 MBGOSYIQPQLXDD-AOOOYVTPSA-N 205.305 2.334 30 50 BEEA C=CCN1C(=O)CN(c2ccc(C)cc2)C1=S 467841 GAABQBLMMVPUQC-UHFFFAOYSA-N 246.335 2.115 30 50 BEEA C=C(C)C(=O)Nc1ccsc1C(=O)OC 1383257 PIDHDWIRRAUHLF-UHFFFAOYSA-N 225.269 2.049 30 50 BEEA CC(C)(C)OC(=O)N1CCCC[C@@H]1C#N 2385976 LKAJZBMOVZIKHA-SECBINFHSA-N 210.277 2.300 30 50 BEEA in-vitro O=C1/C(=C/c2ccc(F)cc2)N2CCC1CC2 32916687 ZENGXRZFUKYWDS-LCYFTJDESA-N 231.270 2.461 30 50 BEEA C=CCc1ccccc1O[C@@H](C)C1=NCCN1 40957102 MNMDMCKHXVHLAW-NSHDSACASA-N 230.311 2.184 30 50 BEEA CC(C)OCCNc1cc(C#N)ccc1[N+](=O)[O-] 160608507 JYBMYYKWOPTAOH-UHFFFAOYSA-N 249.270 2.303 30 50 BEEA CC1(C)OB(c2ccc(F)cc2)OC1(C)C 169747749 SBWKQMCGTSWDPE-UHFFFAOYSA-N 222.068 2.125 30 50 BEEA in-vitro C[C@@H](C#N)NC(=O)c1cc(F)cc(Cl)c1 334569581 ZCEQVZWTAOGECM-LURJTMIESA-N 226.638 2.121 30 50 BEEA CC(C)(C)OC(=O)NCCCCCC=O 38997342 VLXBTPVTHZTXBN-UHFFFAOYSA-N 215.293 2.270 30 50 BEEA in-vitro CCOC(=O)c1cc(C(F)(F)F)cnc1C#N 40566712 GNWHPFNFCLHUSX-UHFFFAOYSA-N 244.172 2.149 30 50 BEEA in-vitro N#CCCCN[C@H](c1nccs1)C1CC1 185426752 HVDLRDFRZZAHQF-JTQLQIEISA-N 221.329 2.488 30 50 BEEA N#Cc1ncn(Cc2sccc2Cl)c1C#N 253393575 PZFCGQPSHYAEHY-UHFFFAOYSA-N 248.698 2.390 30 50 BEEA CC(C)(C)OC(=O)NCc1ccc(C=NN)cc1 1307277660 RRTIIINPLNKKSW-UHFFFAOYSA-N 249.314 2.004 30 50 BEEA C[C@@H]1O[C@@H]1COc1cccc2c1OCCC2 1875325814 UIHHQQOXFYFCGB-JOYOIKCWSA-N 220.268 2.178 30 50 BEEA C=CCN(C(=O)c1ccc(F)cc1N)C1CC1 135462896 XZGWOMTYRQZJIK-UHFFFAOYSA-N 234.274 2.199 30 50 BEEA N#Cc1nccnc1-c1ccc(-n2cccn2)cc1 426653009 TUDASALRMHUGOJ-UHFFFAOYSA-N 247.261 2.201 30 50 BEEA CCCN1CCC[C@H](Nc2cccc(C#N)n2)C1 822922746 PBHCAEPMOVOMJS-ZDUSSCGKSA-N 244.342 2.240 30 50 BEEA CC#CC(=O)N[C@@H]1C[C@@H](OC(C)(C)C)C1(C)C 1875365816 DQFAWRAOONHGFX-GHMZBOCLSA-N 237.343 2.108 30 50 BEEA CSc1ccc(/C=N/n2c(C)nnc2C)cc1 228418 UXBGDDAQUJBQIK-MDWZMJQESA-N 246.339 2.499 30 50 BEEA CC(C)(C#N)OC(=O)NC1CCCCC1 433333 VEXWRPILEGMZPN-UHFFFAOYSA-N 210.277 2.347 30 50 BEEA N#Cc1cc(F)c(N)c(Br)c1 20286838 JAEADHWFVOCKED-UHFFFAOYSA-N 215.025 2.042 30 50 BEEA N#CCc1cc(Br)ccc1C#N 34947358 ULEYEDQUDZWJBR-UHFFFAOYSA-N 221.057 2.387 30 50 BEEA in-vitro Cc1nc(N2CCC[C@H]2CF)ccc1C#N 292772983 LDUBMWCKYOGXNY-NSHDSACASA-N 219.263 2.200 30 50 BEEA N#Cc1ccc(C(=O)N2C[C@H]3CCC[C@H]32)s1 336305674 GCOSRQDMBSINIE-PSASIEDQSA-N 232.308 2.244 30 50 BEEA C=C(Cl)CN1CCn2c(nc(C)c2C)C1 375764223 MEMCBQCUEDLIDW-UHFFFAOYSA-N 225.723 2.068 30 50 BEEA N/C(=N\O)c1ccc(-c2ccccc2)cc1 8381639 WVKAHHBQPICMQP-UHFFFAOYSA-N 212.252 2.448 30 50 BEEA in-vitro NC1=CC(=O)C[C@@H](c2ccc(F)cc2)C1 22126768 IOCWCEJXBHOQSW-VIFPVBQESA-N 205.232 2.115 30 50 BEEA Cc1nc2ccccc2cc1OC[C@@H]1CO1 1875378475 DOBLUFBOHKJTQS-NSHDSACASA-N 215.252 2.321 30 50 BEEA Cc1cc(C)c(C#N)c(N[C@@H]2C[C@H]3CC[C@H]2O3)n1 110680682 NSNQFHMZSVOKHV-RAIGVLPGSA-N 243.310 2.302 30 50 BEEA Cc1c(C=O)cccc1B1OC(C)(C)C(C)(C)O1 169984272 VMNDGUZFXOHVNJ-UHFFFAOYSA-N 246.115 2.107 30 50 BEEA C=CCNC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 2172203 RMUZAQMJHQTTCK-UHFFFAOYSA-N 235.243 2.211 30 50 BEEA C/C(=N\Nc1nc(C)cc(C)n1)c1cccnc1 4828672 GAGDRQVTCIZXMS-GZTJUZNOSA-N 241.298 2.325 30 50 BEEA N#Cc1ccc2[nH]nc(Br)c2c1 14985973 WVHZCDQLDZQYPH-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA in-vitro Cc1cnoc1C(=O)OCC#Cc1ccccc1 791415935 HPUAIPUCVDCXJT-UHFFFAOYSA-N 241.246 2.192 30 50 BEEA CC#CC(=O)N1CC[C@@H]2CC[C@@]21c1ccco1 1875366986 CQNSZTRPTHAZJI-FZMZJTMJSA-N 229.279 2.141 30 50 BEEA C=CCNC(=O)[C@H](C)Oc1ccccc1Cl 6729270 ZJUGZGRXYSPXKT-VIFPVBQESA-N 239.702 2.410 30 50 BEEA COC(=O)[C@]1(C)O[C@]1(C)c1cccc(C)c1 203647756 DNHFMRWYJQXSLM-OLZOCXBDSA-N 220.268 2.172 30 50 BEEA C=C(C)CCNC(=O)N1CCC=C(F)C1 334786483 GYEPSIMEPPZYSO-UHFFFAOYSA-N 212.268 2.221 30 50 BEEA C[Si](C)(C)C#C[C@]1(O)C[C@H]2CC[C@H]1C2 713828336 BZLPIOGPTWMRFZ-SRVKXCTJSA-N 208.377 2.418 30 50 BEEA c1ccc2ncc(OC[C@@H]3CO3)cc2c1 1875390119 IBGCULLVISDIHY-LLVKDONJSA-N 201.225 2.012 30 50 BEEA CC1(C)OB(c2ccccc2CC#N)OC1(C)C 169747238 FIARMBRSPSECPP-UHFFFAOYSA-N 243.115 2.052 30 50 BEEA in-vitro N#CC1(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CCC1 225226356 NKRCATRAWWEFQB-SRVKXCTJSA-N 232.327 2.375 30 50 BEEA COc1cc2ccncc2cc1OC[C@@H]1CO1 1875390072 RHFOQBFOTAOZFK-NSHDSACASA-N 231.251 2.021 30 50 BEEA C#CC1(NC(=O)NC(C)(C)C)CCCCC1 1735491 NXHKGERGGYFYEW-UHFFFAOYSA-N 222.332 2.420 30 50 BEEA C[C@H](Oc1cccc(F)c1)C(=O)/C=C\N(C)C 5353838 PEWAIFQTAZONMN-DMEOUFDRSA-N 237.274 2.237 30 50 BEEA C[C@@]1(C#N)CCC(=O)N1Cc1ccccc1 71773657 BFAAFNNJCNAZHM-ZDUSSCGKSA-N 214.268 2.091 30 50 BEEA Cc1nc(O)c(Cc2ccccc2)c(O)c1C#N 6493690 KPJTZMHWXTULSD-UHFFFAOYSA-N 240.262 2.264 30 50 BEEA COc1cc(C#N)ccc1Br 28278317 TWBFZKKJFREYES-UHFFFAOYSA-N 212.046 2.329 30 50 BEEA in-vitro N[C@]1(c2ccccc2Cl)CCC=CC1=O 44136140 BXBPJMHHWPXBJL-LBPRGKRZSA-N 221.687 2.413 30 50 BEEA in-vitro O/N=C/c1cccc(Br)c1F 100014178 RVIWEEPJDGUIDT-ONNFQVAWSA-N 218.025 2.396 30 50 BEEA in-vitro C=CC[C@@H](C)NC(=O)NCCc1cccc(O)c1 117043966 LXZLINQIHDCLDE-LLVKDONJSA-N 248.326 2.199 30 50 BEEA N#Cc1cc(Br)c(N)cc1F 167575460 OLHPHLQKJJIZDU-UHFFFAOYSA-N 215.025 2.042 30 50 BEEA CC(C)Nc1cccc(C#Cc2cnnn2C)c1 1615589753 TVIHUWCCMFDASP-UHFFFAOYSA-N 240.310 2.035 30 50 BEEA CN1CCC(=NOc2ccc([N+](=O)[O-])cc2)CC1 262182 VXZVTCWJAAIQDA-UHFFFAOYSA-N 249.270 2.055 30 50 BEEA CO/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 3087448 NCONDIYNMPEBSZ-BJMVGYQFSA-N 214.608 2.229 30 50 BEEA COc1ccc([C@H](C#N)NC(C)C)cc1OC 20175468 VMKVHFQCSHMELT-NSHDSACASA-N 234.299 2.266 30 50 BEEA N#Cc1cccc(-c2nc(C3CC3)n[nH]2)c1 41057708 LQGAWPACMQKIOA-UHFFFAOYSA-N 210.240 2.221 30 50 BEEA CC1=C(Cl)C(=O)C(C)=C(Br)C1=O 97976921 BZNXZBDGMMFYMR-UHFFFAOYSA-N 249.491 2.320 30 50 BEEA CC1(C)OB(c2ccc(C3CC3)nc2)OC1(C)C 169747506 XJHHJKRQUDXIKL-UHFFFAOYSA-N 245.131 2.258 30 50 BEEA in-vitro N#C[C@@]1(Cl)C(=O)CCCC1(Cl)Cl 4582999 BASBECUUTMHGCS-ZCFIWIBFSA-N 226.490 2.414 30 50 BEEA N#Cc1ccc(Br)c(C=O)c1 44857485 BFXZVSRDZFPABM-UHFFFAOYSA-N 210.030 2.133 30 50 BEEA in-vitro C[C@]12CCC3=CC(=O)CC[C@@H]3[C@@H]1CC[C@H]2O 253706333 RHXBLHCLAZYVEJ-FQUUOJAGSA-N 220.312 2.463 30 50 BEEA C=CC[C@@H](O)[C@@](O)(CC=C)c1ccccc1 43198581 FGWYVQQNEZMLOY-ZIAGYGMSSA-N 218.296 2.387 30 50 BEEA CC[C@H](NC(=O)CC#N)c1ccccc1 51628679 VJULKDZVDNRCIQ-NSHDSACASA-N 202.257 2.168 30 50 BEEA in-vitro CCOC(=O)CCc1ccc(C#N)cc1 75603297 HMUZQCWYRBYXOT-UHFFFAOYSA-N 203.241 2.054 30 50 BEEA in-vitro C#CCCCCC(=O)N(C)c1ncccc1F 121495434 OLYAFGQSORTMSD-UHFFFAOYSA-N 234.274 2.377 30 50 BEEA CC(C)(C)OC(=O)N1CCCC[C@@]1(C)C=O 238160151 SORKXFWCDXRWCG-LBPRGKRZSA-N 227.304 2.365 30 50 BEEA CC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1 5613445 XAZYKVRWRBSGRC-UHFFFAOYSA-N 240.282 2.060 30 50 BEEA C=CCc1cc(C)ccc1OCCCNCCN 20118060 XDOFGRMBGUGGHF-UHFFFAOYSA-N 248.370 2.041 30 50 BEEA Cc1c(O)ccc(B2OC(C)(C)C(C)(C)O2)c1C 169993765 JXGCQDIDAXVDML-UHFFFAOYSA-N 248.131 2.308 30 50 BEEA in-vitro CCO/N=C(\C)c1ccc2c(c1)CCC(=O)N2 222098800 ZEXIUDHISIWDGU-OQLLNIDSSA-N 232.283 2.332 30 50 BEEA CCOc1ccccc1[C@@]1(C)O[C@H]1C#N 307339313 WLPSXLJRKAAMMV-NWDGAFQWSA-N 203.241 2.223 30 50 BEEA CC(C)(C)OC(=O)N[C@]1(C=O)CCC[C@H]2C[C@H]21 1772716405 NYJIPAYHFZIPKD-CWSCBRNRSA-N 239.315 2.269 30 50 BEEA C/C(=N\C#N)N(C)Cc1ccc(Cl)nc1 13827890 WCXDHFDTOYPNIE-RIYZIHGNSA-N 222.679 2.066 30 50 BEEA in-vitro O/N=C/c1ccc(OC(F)(F)F)cc1 95917768 SFLMISFBFTUVTD-LFYBBSHMSA-N 205.135 2.393 30 50 BEEA in-vitro C=C1CCN(C(=O)c2cccc(C(=O)O)c2)CC1 263275403 NDNYWYLVBOAPEW-UHFFFAOYSA-N 245.278 2.177 30 50 BEEA N#Cc1cccc(NC(=O)C(F)(F)F)c1 458097 XZFNWXWUNXBELP-UHFFFAOYSA-N 214.146 2.059 30 50 BEEA in-vitro NC(=S)N/N=C1\CCCC\C1=C/c1ccco1 5015425 NPCNPLUOAJRAJS-HUKVCQRGSA-N 249.339 2.426 30 50 BEEA C=C[C@@]12C=C(OC)[C@@H](CC1)C[C@H]2C(=O)OC 101082547 CEJOQHARDQWJMJ-KWBADKCTSA-N 222.284 2.292 30 50 BEEA C=CB1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1 169904279 POAOFRAFKLHZGL-MWGHHZFTSA-N 206.094 2.440 30 50 BEEA CC1(C(=O)Nc2nc3ccc(C#N)cc3[nH]2)CC1 871073054 QYGRVZWQPRSWIG-UHFFFAOYSA-N 240.266 2.173 30 50 BEEA C[C@H]1C[C@H](C(F)(F)F)n2ncc(C#N)c2N1 2766492 STXCXNZYLFKKMF-CAHLUQPWSA-N 230.193 2.062 30 50 BEEA CCOC(=O)c1cc(/C=C/C(C)=O)oc1C 263624654 SIHZPNYBBDKFLJ-AATRIKPKSA-N 222.240 2.367 30 50 BEEA Cc1cccc2cc(OC[C@@H]3CO3)cnc12 1875379644 SPCLQJMNZCINQB-GFCCVEGCSA-N 215.252 2.321 30 50 BEEA CCC(=O)[C@H](C#N)c1ccc(OC)cc1 404821 GPLHEHVQEKNGBG-LLVKDONJSA-N 203.241 2.281 30 50 BEEA C=C[C@](C)(CC)C(=O)Nc1nncs1 134886059 RHVMUSFLAODVFG-SECBINFHSA-N 211.290 2.079 30 50 BEEA Cc1sccc1B1OC(C)(C)C(C)(C)O1 169747963 YCOQKTIMEQOYNN-UHFFFAOYSA-N 224.134 2.356 30 50 BEEA in-vitro N#Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2 226899431 ZYKBPAQAASAOOZ-NRUUGDAUSA-N 240.262 2.097 30 50 BEEA CCOC(=O)c1[nH]c2ccccc2c1CC#N 185823 XMUJSJXIABJFER-UHFFFAOYSA-N 228.251 2.411 30 50 BEEA C=CCc1c(C)nc(SCCC)[nH]c1=O 18202952 GXTJCJCLZSEHFF-UHFFFAOYSA-N 224.329 2.309 30 50 BEEA C#CC1(F)CCN(C(=O)OC(C)(C)C)CC1 39019720 DVGWDBGQOAGBTF-UHFFFAOYSA-N 227.279 2.359 30 50 BEEA C=CCCCCCN1CC[S@@](=O)[C@H](C)C1 408514818 OHRAWWOIQIHVBS-IUODEOHRSA-N 229.389 2.186 30 50 BEEA CC1=C[C@H](C)[C@@H](/C=N/n2cnnc2)[C@H](C)C1 493997 UAUNHPQNZAJKTA-FVPDNGAESA-N 218.304 2.350 30 50 BEEA C=CCn1c(CCC(=O)OC)nc2ccccc21 4385757 AXQUHGGXTOQEKI-UHFFFAOYSA-N 244.294 2.328 30 50 BEEA C=CCOc1cccc(C(=O)NCCC)c1 4841251 AGTLZXFWNTYFFT-UHFFFAOYSA-N 219.284 2.391 30 50 BEEA C[C@H](CCn1cccn1)Nc1cc(C#N)ccn1 32578298 QTFPFXHPOKLPQY-LLVKDONJSA-N 241.298 2.040 30 50 BEEA COC(=O)c1ccc(C#N)c(Br)c1 82046659 NPUBMRDPZDMJDK-UHFFFAOYSA-N 240.056 2.107 30 50 BEEA O/C(=N/CC1CC1)Nc1cccc2c1OCO2 329444074 KQEWBRJFVUNZGQ-UHFFFAOYSA-N 234.255 2.151 30 50 BEEA C=CCN(Cc1cccnc1)C1CCOCC1 65382882 DOVJAJCHKNZRGD-UHFFFAOYSA-N 232.327 2.249 30 50 BEEA CC1=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C(C#N)(C#N)C1(C#N)C#N 253588066 HABBFKJMEGFPHD-UMSGYPCISA-N 246.273 2.062 30 50 BEEA CCN1CCCC[C@@H]1CNc1cc(C#N)ccn1 283758173 MKXUPPFQWXYBLT-CYBMUJFWSA-N 244.342 2.240 30 50 BEEA CCCC[C@H]1CN/C(=N/Cc2ccccc2)N1 1775998151 UAGWAJDXQXISNK-ZDUSSCGKSA-N 231.343 2.294 30 50 BEEA Oc1c(/C=N/n2cnnc2)sc2ccccc12 296807 FGLONFQFDYKCOW-LHHJGKSTSA-N 244.279 2.081 30 50 BEEA CN(C)/C=C(F)/C=C/C(=O)/C=C/C=C/N(C)C 55484569 PDQHSVMURQVZPM-QAHSUFIWSA-N 238.306 2.116 30 50 BEEA N#CCc1cc(F)nc(C(F)(F)F)c1 238587288 ZJNSUURRUCMSCY-UHFFFAOYSA-N 204.126 2.306 30 50 BEEA Cc1cc(/C(O)=N/Cc2cc(C(=O)O)co2)co1 82137814 MXGIEFDUWOIXES-UHFFFAOYSA-N 249.222 2.384 30 50 BEEA CC1=C[C@@]2(C3SCCS3)O[C@H]1C[C@@H]2C#N 101081643 AFQHBOLIXCYJNU-WCABBAIRSA-N 239.365 2.420 30 50 BEEA C[C@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1 170008260 IDTMWMRHIRWSDU-JTQLQIEISA-N 247.147 2.006 30 50 BEEA CC(C)[C@H](C#N)NC(=O)c1sccc1F 309015158 ZCFIZEMBBMONBM-QMMMGPOBSA-N 226.276 2.165 30 50 BEEA N#Cc1cnc(N[C@@H]2CCSC2)c(F)c1 334190585 HXZQIKIBBNHXCU-MRVPVSSYSA-N 223.276 2.010 30 50 BEEA C=CCn1c(COC)nc2ccccc21 618010 QRGNEYPBZBBQEU-UHFFFAOYSA-N 202.257 2.369 30 50 BEEA C=CCNC/C=C/COc1ccccc1OC 16622547 SDNZTLKSWKHMSY-VOTSOKGWSA-N 233.311 2.406 30 50 BEEA C=C(C)COc1ccc2c(c1)OCC2=O 40217205 WIHYHTYHJPJBBK-UHFFFAOYSA-N 204.225 2.217 30 50 BEEA Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 169745014 XDKYCZBGHPGKEP-UHFFFAOYSA-N 218.105 2.294 30 50 BEEA in-vitro CC[C@@](C)(C#N)C(=O)Nc1ccncc1F 232110929 KXKCJRHTXWXREA-NSHDSACASA-N 221.235 2.099 30 50 BEEA CC(C)(C)OC(=O)CC12CC(C=O)(C1)C2 238117349 MJVYLOPWBFOBQI-UHFFFAOYSA-N 210.273 2.087 30 50 BEEA C[C@@H]1CN(Cc2cccc(C#N)c2)[C@@H]1C 292940288 HSBIDQSXWNRDAQ-GHMZBOCLSA-N 200.285 2.398 30 50 BEEA C=C/C(O)=N/[C@H](C)CCc1cccn1C 328594530 RATCPANZRDFOCX-SNVBAGLBSA-N 206.289 2.489 30 50 BEEA C=C(C)CNC(=O)NC[C@H]1CCCCS1 390834374 XIWHIVPQEMFELU-SNVBAGLBSA-N 228.361 2.147 30 50 BEEA CC(C)N1CCC[C@@H]1CNc1cc(C#N)ccn1 826796095 IGOYBRUJDVXEEW-CYBMUJFWSA-N 244.342 2.238 30 50 BEEA C=CCNC(=O)CSc1ccccc1 2064897 UAGUCSGYTBCSLM-UHFFFAOYSA-N 207.298 2.081 30 50 BEEA C#CCSc1nc(C)cc(C)c1C#N 2981314 MTURAPUSVBOQRX-UHFFFAOYSA-N 202.282 2.295 30 50 BEEA C=CCNC(=O)c1cc2ccccc2o1 3413844 ZRCXFNBNHILJFB-UHFFFAOYSA-N 201.225 2.349 30 50 BEEA C=CCNC(=S)C(=O)Nc1ccccc1C 12463093 LPXFVJZKAVWUAJ-UHFFFAOYSA-N 234.324 2.037 30 50 BEEA Cc1cnc(N)c(C#C[Si](C)(C)C)c1 169794069 NMFPYZARSQCPID-UHFFFAOYSA-N 204.349 2.201 30 50 BEEA in-vitro C#CCN(C)C(=O)CCc1ccc(Cl)s1 191116295 ACUOQLZVZSXCRH-UHFFFAOYSA-N 241.743 2.426 30 50 BEEA CC1(C)OB(/C=C/[C@@H]2CCOC2)OC1(C)C 306897053 RTGPSGQGXJBZEC-BREXMAIKSA-N 224.109 2.211 30 50 BEEA COC(=O)[C@@H](C)[C@@H](c1ccccc1)C(C#N)C#N 2025492 NMBCLOZIJOOOOB-GWCFXTLKSA-N 242.278 2.243 30 50 BEEA CC(=O)N[C@H](C#N)[C@@H]1CCCc2ccc(C)cc21 45027508 VWJPVPAIZOVZSQ-UKRRQHHQSA-N 242.322 2.443 30 50 BEEA C=CCC(C)(C)[C@@H](O)CCC1(C)OCCO1 45071722 AQVQVRXTHCULSN-NSHDSACASA-N 228.332 2.493 30 50 BEEA O=C(NCC[C@@H]1CC[C@H]2O[C@@H]2C1)c1ccccc1 100969573 JOWQMJSZCXFJIP-IACUBPJLSA-N 245.322 2.374 30 50 BEEA CCC[C@@]1(C(=O)OCC)O[C@@]1(C)CC 211894611 DYSDCMWQCSLAPC-QWRGUYRKSA-N 200.278 2.287 30 50 BEEA O=C([C@@H]1CO1)N1CCC[C@H]1CCc1ccccc1 1875373259 XBKUYKBKIWSDKC-KBPBESRZSA-N 245.322 2.009 30 50 BEEA CCOc1cc(C#N)c([N+](=O)[O-])cc1OCC 1235055 XJCCPKMYZZWRLS-UHFFFAOYSA-N 236.227 2.264 30 50 BEEA COc1cccc(/C=C/C(=O)/C=C/N(C)C)c1 12336314 NHZXROTVMVZZBR-XBLVEGMJSA-N 231.295 2.353 30 50 BEEA in-vitro COc1cc(C(C)=NO)ccc1OC(F)F 254868428 SRDXBYYFFZMRDX-UHFFFAOYSA-N 231.198 2.495 30 50 BEEA COc1ccc(C)cc1[C@@]1(C)O[C@H]1C#N 306377831 MEMNUWAZAARTDC-NWDGAFQWSA-N 203.241 2.141 30 50 BEEA C=CCCCn1ccc(C2CC2)nc1=O 1616180672 RYKZYPHUNPSJRS-UHFFFAOYSA-N 204.273 2.087 30 50 BEEA C=CCn1cc(CN2C[C@H]3CC[C@H]2C3)c(C)n1 102760589 WFZLPCQLVNHZLW-JSGCOSHPSA-N 231.343 2.362 30 50 BEEA Cn1c([C@H](C#N)C(=O)C2CC2)nc2ccccc21 122633458 HDPLAUGMGTYTKK-SNVBAGLBSA-N 239.278 2.160 30 50 BEEA C[C@@H]1[C@H]2C[C@@H]([C@@H](CN(C)C)/C2=N/O)C1(C)C 169313768 RBUXPEMEPZKZHZ-CTMUHLKFSA-N 224.348 2.306 30 50 BEEA C=CC/N=C(/N)N[C@H]1C[C@H]1C1CCCCC1 170642335 USRNBHCBLDEAOU-RYUDHWBXSA-N 221.348 2.046 30 50 BEEA CO[C@@H](CNc1nc(C)cc(C#N)n1)C(C)(C)C 288182068 BPMGURNXSHKIRH-NSHDSACASA-N 248.330 2.130 30 50 BEEA CC(C)OC(=O)N1CCC([C@@H](C)C#N)CC1 309149529 FZISNKBZUBQJMD-JTQLQIEISA-N 224.304 2.403 30 50 BEEA C=CCC(O)(CC=C)CNC(=O)c1occc1C 670435007 PYCAJWGMEFZALL-UHFFFAOYSA-N 249.310 2.201 30 50 BEEA CC#CC(=O)NC[C@@H]1C[C@]1(C)c1cccs1 1875363172 YYJIWBGGECBAKJ-GWCFXTLKSA-N 233.336 2.165 30 50 BEEA CCN(/C=C/C(=O)c1ccccc1O)CC 56988 QXYMFGIARLJINM-MDZDMXLPSA-N 219.284 2.430 30 50 BEEA N#CCSc1ccc(Br)cn1 70203600 PSNCNZDSJNXOOE-UHFFFAOYSA-N 229.102 2.460 30 50 BEEA O=C1C=C2NC(=O)CC[C@@]2(c2ccccc2)CC1 71774114 ZKEZSAJAMAOCDU-OAHLLOKOSA-N 241.290 2.081 30 50 BEEA CC1(C2CC2)CCN(c2cncc(C#N)n2)CC1 574437521 VPNCWGAIQNOLJS-UHFFFAOYSA-N 242.326 2.365 30 50 BEEA CCc1nc(SCC#N)c(C#N)cc1C 2028094 FXYSPRUFMYVQPU-UHFFFAOYSA-N 217.297 2.440 30 50 BEEA N#Cc1ccc2nc(-c3cccnc3N)[nH]c2c1 84847044 UADCJGMSJJWHTJ-UHFFFAOYSA-N 235.250 2.079 30 50 BEEA C=C(C)CN[C@@H](c1nccn1C)C1CC1 130786700 PVLYUZMNYFCIIP-LLVKDONJSA-N 205.305 2.037 30 50 BEEA CN1CCC(=NNc2ccccc2)CC1 8091677 FYIOUNOYLRMDBE-UHFFFAOYSA-N 203.289 2.180 30 50 BEEA C/N=C(/S)Nc1ccc([N+](=O)[O-])c(C)c1 13523088 BVBQVOLYBSBGBB-UHFFFAOYSA-N 225.273 2.231 30 50 BEEA N#Cc1ncccc1-c1ccc(C=O)cc1 74938291 RLAMFEAZUNLUIV-UHFFFAOYSA-N 208.220 2.433 30 50 BEEA in-vitro N#Cc1cccnc1N[C@@H]1CCC[C@H]2OCC[C@@H]12 230155305 MCTSXXWTWACOEZ-YNEHKIRRSA-N 243.310 2.323 30 50 BEEA O=C[C@@]1(CCOCc2ccccc2)CCOC1 306468011 MYYQLQAUNOKVLL-CQSZACIVSA-N 234.295 2.199 30 50 BEEA CCN(C[C@@H]1CCCCO1)c1cccc(C#N)n1 1529194595 ANKSYHBVKYSJDY-ZDUSSCGKSA-N 245.326 2.349 30 50 BEEA C[C@H]1O[C@@H]1COc1cccc2c1OCCC2 1875325812 UIHHQQOXFYFCGB-BXKDBHETSA-N 220.268 2.178 30 50 BEEA C=CCSc1nc2ccccc2c(=O)[nH]1 8584023 CGPOXFJAHRMCGV-UHFFFAOYSA-N 218.281 2.201 30 50 BEEA aggregator CC(C)(C)/N=C(/S)NCc1ccco1 8687476 GLYAQCBBYVHRKA-UHFFFAOYSA-N 212.318 2.454 30 50 BEEA C[C@H]1CN(C)[C@H](C)/C(=C\c2ccco2)C1=O 33846985 APPPFSHVPNUUPK-RUJTVUFUSA-N 219.284 2.202 30 50 BEEA Cc1ccc(C2=CC(=O)C[C@H](C(=O)O)C2)cc1 71773690 OMMYZZXKBNVHGU-GFCCVEGCSA-N 230.263 2.442 30 50 BEEA C[C@H]1CCN(C)c2ccccc2N1CC#N 174795183 DOZJHPQKYKTCKA-NSHDSACASA-N 215.300 2.245 30 50 BEEA N#Cc1ccc(N2CCC(CF)CC2)nc1 295035820 SHGLZOGBDFDCFF-UHFFFAOYSA-N 219.263 2.139 30 50 BEEA COc1ncnc(C)c1-c1ccc(C#N)cc1 426640375 HXRHJVCGHDHOLJ-UHFFFAOYSA-N 225.251 2.332 30 50 BEEA CN=C(NC)NCc1ccccc1OC(C)(C)C 2325737127 ATVINPFABBDDKU-UHFFFAOYSA-N 249.358 2.159 30 50 BEEA O=C1C=C(Br)C(=O)c2ccccc21 368409 KJOHPBJYGGFYBJ-UHFFFAOYSA-N 237.052 2.344 30 50 BEEA N#Cc1c(C(F)(F)F)cc(C2CC2)[nH]c1=O 8656613 ZCDZVNUZVPVCST-UHFFFAOYSA-N 228.173 2.143 30 50 BEEA aggregator O=C(C/N=C(/O)c1cccnc1C1CC1)C1CC1 329586366 WSKZTYSAHBLUNW-UHFFFAOYSA-N 244.294 2.243 30 50 BEEA C=C(C)C[C@@H](C)C(=O)NCc1cncc(OC)c1 585128060 QSERPDKKFZSHPN-LLVKDONJSA-N 248.326 2.309 30 50 BEEA N#CCN1CCC[C@H]1CCc1ccccn1 1614691925 OBRXHSOBQIXCJE-ZDUSSCGKSA-N 215.300 2.002 30 50 BEEA C[C@@H](C#N)NC(=O)c1ccc(Cl)c(F)c1 128761926 QHJPSQXACCQWIG-LURJTMIESA-N 226.638 2.121 30 50 BEEA CN1[C@H]2C=C(B3OC(C)(C)C(C)(C)O3)C[C@H]1CC2 170023225 VMFYNGPXDWTHCY-VXGBXAGGSA-N 249.163 2.411 30 50 BEEA N#Cc1cc(OC(F)(F)F)ccc1N 21982568 IEAPDKSDIISMDE-UHFFFAOYSA-N 202.135 2.039 30 50 BEEA in-vitro COc1ccc(Br)c(F)c1C#N 75927380 UHPACMYLBFFXFM-UHFFFAOYSA-N 230.036 2.468 30 50 BEEA in-vitro COC(=O)c1ccc(Br)c(C#N)c1 91304639 OAXDJXKMGGXRNZ-UHFFFAOYSA-N 240.056 2.107 30 50 BEEA in-vitro CC1(C)[C@@H](Nc2ccc(F)cc2C#N)C[C@H]1O 129378991 NASVWUUARZVBRW-NWDGAFQWSA-N 234.274 2.269 30 50 BEEA C=C/C(O)=N/CCc1sc(N(C)C)nc1C 328597432 HEHYSAKCKCAKMU-UHFFFAOYSA-N 239.344 2.203 30 50 BEEA Cc1nc(C#N)c(NCc2ccco2)o1 68445 RZSKIVIFKAMZEY-UHFFFAOYSA-N 203.201 2.060 30 50 BEEA C#CCOc1ccc(Br)cc1C=O 2656560 NZDZQWZJQYKDBC-UHFFFAOYSA-N 239.068 2.274 30 50 BEEA in-vitro N#Cc1cccc(CCNc2ccc(C#N)nc2)c1 253426504 QZFZYOZMMCYZEM-UHFFFAOYSA-N 248.289 2.480 30 50 BEEA C[C@]1(c2ccc(F)cc2)CCN(C(=O)CC#N)C1 336596677 CBCJUOMPSPFRIX-AWEZNQCLSA-N 246.285 2.229 30 50 BEEA C=CCCC1(C#N)CCN(C(C)=O)CC1 1875281406 VLLRDSMWHSGXRN-UHFFFAOYSA-N 206.289 2.105 30 50 BEEA C=CCNC(=O)COc1ccc(CCC)cc1 1808067 YIFCUFIPBQCMGB-UHFFFAOYSA-N 233.311 2.320 30 50 BEEA C[C@@H](CCn1cccn1)Nc1cc(C#N)ccn1 32578297 QTFPFXHPOKLPQY-NSHDSACASA-N 241.298 2.040 30 50 BEEA CC(C)(C)OC(=O)N1CCC/C(=N\O)CC1 97758747 DZQMYHIZHPBIPL-FMIVXFBMSA-N 228.292 2.238 30 50 BEEA N#Cc1ccc(CNc2cnccn2)s1 192152083 VOOUFXYPEMJWIE-UHFFFAOYSA-N 216.269 2.022 30 50 BEEA C=C(C)[C@@H]1CC[C@H](C)O[C@@H]1CN1CCOCC1 13756655 MICUGXWKYVNMTG-MELADBBJSA-N 239.359 2.078 30 50 BEEA N#Cc1cccc(NC(=O)c2cccnc2)c1 383846 MXIJCRMOWDFFJZ-UHFFFAOYSA-N 223.235 2.206 30 50 BEEA CN(C)/C=C/C(=O)c1cc2ccccc2oc1=O 2584099 CKYBZVNQBVXTKP-BQYQJAHWSA-N 243.262 2.051 30 50 BEEA COc1cc(C#N)c(-n2cccc2)cc1OC 4343090 STLJEGKOMXIIMG-UHFFFAOYSA-N 228.251 2.366 30 50 BEEA C=CCCCCCN1CC[C@@H](O)[C@H](C)C1 248739255 CQTIZVYLLGRCLH-CHWSQXEVSA-N 211.349 2.436 30 50 BEEA Cc1c(C#N)c(=O)ncn1-c1ccc(Cl)cc1 241155 JGIMAAZUYAVSBU-UHFFFAOYSA-N 245.669 2.066 30 50 BEEA CC(=O)C/C(C)=N\Nc1ccccc1[N+](=O)[O-] 4990183 LSZLFRCURCITKX-WQLSENKSSA-N 235.243 2.362 30 50 BEEA CN(C)/C=C/C=C1\CCC/C(=C\N(C)C)C1=O 32650129 FECYBPXTUOJJSM-HTXFNWOKSA-N 234.343 2.187 30 50 BEEA C=CCNC(=O)[C@H](C)Oc1ccccc1CC 44902739 BEDRJGONLFQVEO-NSHDSACASA-N 233.311 2.319 30 50 BEEA Cc1c(C(C)C)nc(N)c(C#N)c1-c1c[nH]cn1 71661476 DREZIQDMKSLNSV-UHFFFAOYSA-N 241.298 2.357 30 50 BEEA CC1(C)OB(c2cccs2)OC1(C)C 169744933 FFZHICFAHSDFKZ-UHFFFAOYSA-N 210.107 2.047 30 50 BEEA C=C1[C@H]2[C@@H](O)[C@H]3[C@@H](C(C)C)CC[C@]1(C)[C@@H]3[C@@H]2O 1772820335 JKWAVUHQXGRTII-JPVAKHQASA-N 236.355 2.213 30 50 BEEA N#Cc1c(Cl)cccc1-n1ccnc1 75503 YHOLVZHNEDDOJS-UHFFFAOYSA-N 203.632 2.397 30 50 BEEA in-vitro CN(C)/C=N/C(=S)Nc1ccccc1F 3028752 IHHJYCXAPFPWCW-KPKJPENVSA-N 225.292 2.112 30 50 BEEA O/N=C1\CCN(Cc2ccccc2)CC1(F)F 201401830 MVPMYXQIUZRYTH-RVDMUPIBSA-N 240.253 2.358 30 50 BEEA Cc1cc(C(F)(F)F)n2nc(C)c(C#N)c2n1 208563 AUWIKFCZAQYLQK-UHFFFAOYSA-N 240.188 2.237 30 50 BEEA Cc1nc(Cl)cc(N/N=C/c2cccnc2)n1 4947064 XUTPEPHYDABPRP-VGOFMYFVSA-N 247.689 2.279 30 50 BEEA Cc1ccccc1[C@@H](C#N)N1CCO[C@@H](C)C1 170594284 PGCUBZZIYFGVCR-GXTWGEPZSA-N 230.311 2.280 30 50 BEEA c1cc(OC2CCC2)ccc1OC[C@H]1CO1 1875379012 LZLKUKMNRJGBAV-ZDUSSCGKSA-N 220.268 2.396 30 50 BEEA N#Cc1sc2nc3ccccc3n2c1N 111002 JIWZWBIREBPIAB-UHFFFAOYSA-N 214.253 2.003 30 50 BEEA C=CCNC(=O)Nc1ccc(OC)cc1 2170979 KMDDDTKXENZLSK-UHFFFAOYSA-N 206.245 2.003 30 50 BEEA CCn1c(SCC#N)nc2ccccc2c1=O 4784814 BAFJPSPIXWJWHH-UHFFFAOYSA-N 245.307 2.032 30 50 BEEA N#Cc1cccc(CN2CCC[C@H]3OCC[C@H]32)c1 241124215 JGLFHXYTQKOVTJ-HUUCEWRRSA-N 242.322 2.312 30 50 BEEA COc1nscc1-c1ccc(C#N)cn1 1875273925 INSPVCKIRZPOSV-UHFFFAOYSA-N 217.253 2.085 30 50 BEEA c1cc(OC[C@H]2CO2)cc(OC2CC2)c1 1875378618 HVNVPJHTVLVVEX-LBPRGKRZSA-N 206.241 2.005 30 50 BEEA CCCCS(=O)(=O)OCC(C)(C)C 2165062 WVASOMRMEPRQPM-UHFFFAOYSA-N 208.323 2.179 30 50 BEEA C=CCNC(=O)c1cccc(OCC=C)c1 12343788 XROZKDMTEHBYGG-UHFFFAOYSA-N 217.268 2.167 30 50 BEEA N#C[C@@H]1C[C@H]2C[C@H]1N(Cc1ccccc1)C2 138699322 HOUVLOCPFWAEHZ-MELADBBJSA-N 212.296 2.421 30 50 BEEA CC1=CC(C)(C)N2C(=O)/C(=N/O)c3cccc1c32 1740816767 UNDDOKVOYRUPRM-RVDMUPIBSA-N 242.278 2.407 30 50 BEEA CC[C@](C)(C#CCN1CCCC1)OCCC#N 2296070 WELKEPIWDTYCGL-CQSZACIVSA-N 234.343 2.185 30 50 BEEA N#CCc1ccc(NC(=O)c2ccncc2)cc1 4451936 IXISRCMTPDUGPV-UHFFFAOYSA-N 237.262 2.400 30 50 BEEA N#Cc1cc(C(F)(F)F)ccc1[N+](=O)[O-] 14989282 FHFVTHPGDCWXTD-UHFFFAOYSA-N 216.118 2.485 30 50 BEEA in-vitro C=CCc1ccccc1O[C@H](C)C1=NCCN1 40957105 MNMDMCKHXVHLAW-LLVKDONJSA-N 230.311 2.184 30 50 BEEA C[C@H](O)C[C@H](C)Nc1ccc(C#N)cc1 125511038 KUVXFAIVOVKWCI-UWVGGRQHSA-N 204.273 2.130 30 50 BEEA CC(C)(C)OC(=O)N[C@@H](CC=O)C(F)(F)F 238198215 PLAVDURWXDAPPV-LURJTMIESA-N 241.209 2.031 30 50 BEEA N#Cc1cnccc1COC(=O)C1(F)CCCC1 829023567 UYNXRMTXEFQIJZ-UHFFFAOYSA-N 248.257 2.279 30 50 BEEA COc1nc(C)c(Br)c(C)c1C#N 1390579 TVKHQKFOAMVIQV-UHFFFAOYSA-N 241.088 2.341 30 50 BEEA in-vitro C=CCc1ccccc1OCCNCCCOC 3000705 VQUHNMZIUBLWJW-UHFFFAOYSA-N 249.354 2.420 30 50 BEEA O=CCOc1ccccc1OCC(F)(F)F 168868304 XLEJUPBJXSNAGP-UHFFFAOYSA-N 234.173 2.205 30 50 BEEA C#Cc1ccc(CN[C@H]2CCCC[C@@H]2O)cc1 253430320 QHVFNCQWGGNMKM-GJZGRUSLSA-N 229.323 2.061 30 50 BEEA CC(C)(C)C(=O)/C=C/Nc1ccccc1C(N)=O 466311 QNQYXIMZMDZYAU-CMDGGOBGSA-N 246.310 2.326 30 50 BEEA CC(=O)/C=C1/SCC(=O)N1c1ccccc1 100858087 KZDAYJOGHVTCRF-KPKJPENVSA-N 233.292 2.197 30 50 BEEA CN(C)/C(N)=N/Cc1ccc(C(F)F)cc1 184879593 SUCHEPYVGPMZKA-UHFFFAOYSA-N 227.258 2.001 30 50 BEEA N#Cc1cc(Cl)cc(Br)n1 198887500 VEQXOWSQMDEGOC-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA in-vitro CC#CC(=O)N[C@H]1C[C@H](c2ccccc2)C1 283746205 HWMWFOCRRQVSNR-JOCQHMNTSA-N 213.280 2.072 30 50 BEEA C=C/C(O)=N/C[C@@H](c1ccccc1)c1nc[nH]n1 328600366 XMUMWAMVLSIOSZ-NSHDSACASA-N 242.282 2.079 30 50 BEEA C(=N/Nc1nc2ccccc2[nH]1)\c1cccnc1 3902917 UWLQJXXNMPYPEU-OQLLNIDSSA-N 237.266 2.404 30 50 BEEA C=CCN(CCO)Cc1sccc1Cl 225623480 DJNZIDDWQRWDNB-UHFFFAOYSA-N 231.748 2.382 30 50 BEEA CCN(CC)CC#CCCCN(CC)CC 1689784 CGCBJQXAIDFSBY-UHFFFAOYSA-N 224.392 2.454 30 50 BEEA in-vitro N#Cc1c(Br)ccnc1Cl 238520780 LBAHFQLANUWCPI-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA O/N=C1/CCc2c([nH]c3ccccc23)C1 238617237 UGEJYRAWZCNRMQ-ZSOIEALJSA-N 200.241 2.487 30 50 BEEA C=CCn1c([C@H](C)NC=O)nc2ccccc21 4810233 NMBWMFZKPXGLLA-JTQLQIEISA-N 229.283 2.029 30 50 BEEA COC(=O)c1cc(OC)c(OC)cc1N=[N+]=[N-] 217864313 DQICSZZWMMDVJM-UHFFFAOYSA-N 237.215 2.432 30 50 BEEA C[N@@+]12CCCC[C@@H]1[C@H](COCCC#N)CCC2 252441324 QARMSOSZILCYGF-LZWOXQAQSA-N 237.367 2.326 30 50 BEEA Cc1cc(C#N)c(NC[C@@H]2CCCN2C)nc1C 826767266 BFEVFLIEYVFXTM-ZDUSSCGKSA-N 244.342 2.076 30 50 BEEA C#CC1(O)c2ccccc2C(=O)c2ccccc21 1618068 XCBBZYDQCIGHDN-UHFFFAOYSA-N 234.254 2.100 30 50 BEEA N#Cc1cc([N+](=O)[O-])ccc1N1CCCC1 4702037 LQNJKMAVTCVCCJ-UHFFFAOYSA-N 217.228 2.067 30 50 BEEA Cc1cc(Br)cc(/C=N/O)c1O 117316937 LRICXPRDKYHTPD-ONNFQVAWSA-N 230.061 2.271 30 50 BEEA COc1ccc(OCC#N)c(Br)c1 11834426 PXHPYIIMQBZJKF-UHFFFAOYSA-N 242.072 2.360 30 50 BEEA in-vitro N/C(=N/O)c1ccc(Cl)cc1Cl 15924061 MANQHFUAAAGDIX-UHFFFAOYSA-N 205.044 2.088 30 50 BEEA CCC(CC)C(=O)Nc1cc(C#N)ccn1 225509042 IIYDSGGDSQQHAH-UHFFFAOYSA-N 217.272 2.328 30 50 BEEA C[C@](O)(C#CCO)c1ccc2ccccc2c1 2496437 YZABDDKNDUSWIQ-HNNXBMFYSA-N 226.275 2.043 30 50 BEEA Cc1ccc[n+](CC(=O)c2ccccc2)c1C 3130510 GTBQYFPKWZXAQV-UHFFFAOYSA-N 226.299 2.474 30 50 BEEA CN(CCc1ccccc1)c1nccnc1C#N 112204549 POYLMEYFQJQLAO-UHFFFAOYSA-N 238.294 2.027 30 50 BEEA C=C1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1 262290482 LBAYDADJIFABHY-UHFFFAOYSA-N 245.278 2.177 30 50 BEEA CC#CC(=O)N(CCC)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 1875363151 VCGPZXBEWXMOML-YUTCNCBUSA-N 249.354 2.062 30 50 BEEA C[C@@H]1CC[C@@H]2CNC(=NC[C@@H]3CC[C@@H]4C[C@@H]34)N2C1 2325864158 HWUKZTUBRURGRT-RKQHYHRCSA-N 247.386 2.092 30 50 BEEA CNc1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N 188949 RRUXLZFKMZRHEU-UHFFFAOYSA-N 244.210 2.163 30 50 BEEA CC(=O)OC1(C#CCN2CCCC2)CCCCC1 5383202 IXVKVZGYQXBMQS-UHFFFAOYSA-N 249.354 2.352 30 50 BEEA Cc1cc(C)c(S(=O)(=O)CCC#N)c(C)c1 2023276 KZQCODJYLKCGKT-UHFFFAOYSA-N 237.324 2.299 30 50 BEEA CC#CC(=O)N(C)[C@H](C)c1cccc(C#N)c1 819737361 WNJBRNVOBMKBTD-LLVKDONJSA-N 226.279 2.101 30 50 BEEA C=CCc1cccc2cc(NC(C)=O)c(=O)oc12 237700 MGNHHZWYXRYHRD-UHFFFAOYSA-N 243.262 2.480 30 50 BEEA CNc1oc(Cc2ccsc2)nc1C#N 1775977783 WVIAQDBPTRTCGG-UHFFFAOYSA-N 219.269 2.240 30 50 BEEA C=CCn1c(-c2ccc(O)cc2)n[nH]c1=S 2392105 OZFCOAQXBZKZMV-UHFFFAOYSA-N 233.296 2.499 30 50 BEEA N#Cc1cc([N+](=O)[O-])ccc1Br 4086459 RKODNVITKISFKU-UHFFFAOYSA-N 227.017 2.229 30 50 BEEA in-vitro N#CCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 6321332 FWTFYRRCXSMWIS-UHFFFAOYSA-N 239.618 2.100 30 50 BEEA CC1(C)OB(c2cccc3ocnc23)OC1(C)C 203568933 SKCMIHMRZQVFKC-UHFFFAOYSA-N 245.087 2.127 30 50 BEEA C=CC1CCN(c2ncnc3[nH]ccc23)CC1 334337075 UVRKVZZHSQQFFC-UHFFFAOYSA-N 228.299 2.360 30 50 BEEA CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1O 15722414 TVMXDVJQDNQIJI-POHAHGRESA-N 247.250 2.107 30 50 BEEA CNCC#CCOc1cc(C)cc(C)c1C 16624314 GZWFPTPZYFDZGN-UHFFFAOYSA-N 217.312 2.213 30 50 BEEA CCOC(=O)[C@]1(C)O[C@@H]1c1ccccc1 38325381 PTJLNEHAZVPEFQ-ZYHUDNBSSA-N 206.241 2.080 30 50 BEEA in-vitro C=C(C)CN(CC)C(=O)CN1CCCCCC1 52856772 BRBIMAXHORARGK-UHFFFAOYSA-N 238.375 2.287 30 50 BEEA N#Cc1cc(C(=O)OC[C@@H]2CC[C@@H]3C[C@@H]3C2)c[nH]1 845775643 LHMHHOQPSLHRGV-MXWKQRLJSA-N 244.294 2.479 30 50 BEEA O=C1c2ccccc2N[C@H](c2ccco2)N1O 196109 WMAUAAJZSQZSJT-NSHDSACASA-N 230.223 2.235 30 50 BEEA C[C@]1(C(=O)Nc2ccccc2)C[C@H]2C[C@H]1[C@H]1O[C@H]21 254430434 UWUWKISUKZUDCC-UYDZFFJVSA-N 243.306 2.439 30 50 BEEA CC(C)(C)OC(=O)N[C@H]1C[C@H](C=O)C12CCC2 1857787342 GOSAJKNPUKQVRS-ZJUUUORDSA-N 239.315 2.269 30 50 BEEA Cc1nc(C#N)ncc1-c1cscc1C=O 2325841408 SSEKNEMEGQVCEL-UHFFFAOYSA-N 229.264 2.198 30 50 BEEA CSc1nsc(SC)c1C#N 75899 BDBFZCOZJOTIFS-UHFFFAOYSA-N 202.329 2.459 30 50 BEEA biogenic,in-vitro C[C@H](CN[C@@H]1CCC[C@@H](C#N)C1)N1CCCC1 952877779 VLRGCKHEPJDIDZ-MGPQQGTHSA-N 235.375 2.143 30 50 BEEA CC#CC(=O)NC[C@@H]1C[C@@]1(C)c1cccs1 1875363173 YYJIWBGGECBAKJ-GXFFZTMASA-N 233.336 2.165 30 50 BEEA O=C(O)c1cncc(C#Cc2ccccc2)c1 161474 DXJZBANECHYHRT-UHFFFAOYSA-N 223.231 2.180 30 50 BEEA in-vitro C[C@@H](Oc1ccc(F)cc1)C(=O)/C=C\N(C)C 5211612 SIJZGDNPBRHVBR-HSTULFTRSA-N 237.274 2.237 30 50 BEEA N#Cc1cccnc1N[C@@H]1CC[C@@H](F)C1 335886658 FDLYVQNVFMHPMT-NXEZZACHSA-N 205.236 2.256 30 50 BEEA Cc1cccc(C(=O)N(CCC#N)CCC#N)c1 2850863 NNYQFQLHNBEPHK-UHFFFAOYSA-N 241.294 2.265 30 50 BEEA C#CCOc1c(Cl)cc(/C=N/O)cc1OC 2989469 OUWRHUPJNGGXOW-NTUHNPAUSA-N 239.658 2.169 30 50 BEEA N#Cc1ccc(Br)c(C#N)c1 3617607 WQMGDEDMARMXQE-UHFFFAOYSA-N 207.030 2.192 30 50 BEEA in-vitro CNCC#CCOc1c(C)ccc(C)c1C 16623842 LUYFWBAJEFRHSR-UHFFFAOYSA-N 217.312 2.213 30 50 BEEA N#Cc1c(-c2ccccc2)ccnc1CO 72447023 ZJTYQLNSEKRWBS-UHFFFAOYSA-N 210.236 2.113 30 50 BEEA CC(=O)/C(C(=S)Nc1ccccc1)=C(\C)N 102311071 JXGDCBKVPCHJIX-FLIBITNWSA-N 234.324 2.248 30 50 BEEA CC#CCCNC(=O)Cc1cc(C)ccc1C 166243707 OJCDGNDNFBAWDV-UHFFFAOYSA-N 229.323 2.376 30 50 BEEA Oc1cccc(/C=N/Nc2ccccn2)c1 4982537 MOSGOQDBMKABII-NTEUORMPSA-N 213.240 2.233 30 50 BEEA CN(Cc1ccco1)c1ccc(C#N)nc1 149329914 GREZEJRHYNHNGT-UHFFFAOYSA-N 213.240 2.183 30 50 BEEA N#Cc1cc(Br)c2oc(N)nc2c1 228902693 MBCPFEVABKVQFY-UHFFFAOYSA-N 238.044 2.044 30 50 BEEA N#CCc1ccnc(F)c1C(F)(F)F 238599896 FTOZOFKPAFPNDQ-UHFFFAOYSA-N 204.126 2.306 30 50 BEEA CC(C)(C)OC(=O)N1CCC(C#N)(CF)CC1 259837943 AAQZPZGPLIKUPI-UHFFFAOYSA-N 242.294 2.497 30 50 BEEA CCc1nc(Cl)nc(Cl)c1C#N 958528815 IBEFWQNGHWSPES-UHFFFAOYSA-N 202.044 2.217 30 50 BEEA FC(F)(F)[C@@]1(Br)OC1(F)F 16082668 HWOIHZPYLYTJGZ-PVQJCKRUSA-N 226.926 2.263 30 50 BEEA in-vitro N#CCCOc1ccccc1OCCC#N 67640746 PKWROZCDVHWYCH-UHFFFAOYSA-N 216.240 2.272 30 50 BEEA CC1(C)OB(c2ccc(S)cc2)OC1(C)C 202563709 RQGLRPJSYBTXLH-UHFFFAOYSA-N 236.145 2.275 30 50 BEEA C#C[C@H](CCC)NC(=O)Cc1ccc(F)cc1 233357577 UWEUALOQEPTZJS-CYBMUJFWSA-N 233.286 2.286 30 50 BEEA COc1cccc(NC=C2C(=O)CCCC2=O)c1 1397477 PYQCVEPCWBINER-UHFFFAOYSA-N 245.278 2.313 30 50 BEEA CC[C@H](O)C#C[C@@]1(C)CCCC(C)(C)O1 3881855 UFKBZKNMUMXNIU-WCQYABFASA-N 210.317 2.499 30 50 BEEA biogenic CO/N=C/C(=O)N1CCC[C@@H](C(C)(C)C)CC1 225804165 GSNUTXJUAXFBKX-ZTMOJVSCSA-N 240.347 2.293 30 50 BEEA Cn1c(SCCC#N)nnc1-c1ccccc1 4857504 DMQHBOABVKYBGH-UHFFFAOYSA-N 244.323 2.488 30 50 BEEA CC(C)(C)OC(=O)Nc1cc(C#N)ccn1 12360048 YDQSFIWCKUKWEG-UHFFFAOYSA-N 219.244 2.300 30 50 BEEA C=CCOCCN[C@H](C)c1cccc(O)c1 282120980 ATEHJBGGUXXTNM-LLVKDONJSA-N 221.300 2.245 30 50 BEEA CN1C(=C2C=CC(=O)C=C2)N(C)c2ccccc21 334159106 DDNCIKOCUNEWKU-UHFFFAOYSA-N 238.290 2.479 30 50 BEEA C=CCNC(=O)[C@@H](C)Oc1cccc(Cl)c1 2179523 NZCBCKBNFBWUII-SECBINFHSA-N 239.702 2.410 30 50 BEEA C=CCc1c(C)nc(SC(C)C)[nH]c1=O 8642554 MEPGQRZOHMOMPE-UHFFFAOYSA-N 224.329 2.307 30 50 BEEA C=CCNC(=O)Cc1cc(C)ccc1C 33359618 NHDQEAKXBUQYDU-UHFFFAOYSA-N 203.285 2.148 30 50 BEEA N#Cc1cccnc1N[C@H]1CC[C@@H](C#N)C1 381614805 XAMPXBOWPUZPAG-KOLCDFICSA-N 212.256 2.057 30 50 BEEA COc1cc(B2OC(C)(C)C(C)(C)O2)cs1 642880178 QEBBXDZMKGPIQF-UHFFFAOYSA-N 240.133 2.056 30 50 BEEA N#Cc1cc([N+](=O)[O-])ccc1-n1cccc1 150569 XRQUENNYLRJZDX-UHFFFAOYSA-N 213.196 2.257 30 50 BEEA in-vitro C=C(C)C(=O)OCC(F)(F)C(F)(F)F 2579124 CLISWDZSTWQFNX-UHFFFAOYSA-N 218.121 2.303 30 50 BEEA in-vitro N#Cc1n[nH]nc1-c1ccc(Br)cc1 6448351 SKCRCHJZYFYITH-UHFFFAOYSA-N 249.071 2.106 30 50 BEEA in-vivo C/C(=C\C=C\N(C)C)C(=O)/C=C/C=C\N(C)C 32650116 JGRKHUAVZFZKJJ-CAITYXRDSA-N 234.343 2.209 30 50 BEEA C=C(C)CN[C@H](C)c1cccc(CO)c1 130793723 PERBRHAZTXHHKH-LLVKDONJSA-N 205.301 2.406 30 50 BEEA CC1(C)OB(c2cncc(Cl)c2)OC1(C)C 169745949 WCKBNAJTZUVHPD-UHFFFAOYSA-N 239.511 2.034 30 50 BEEA in-vitro C=C(C)CN(C)C(=O)Nc1cncc(F)c1 336158478 NIVPTMONYXWZCB-UHFFFAOYSA-N 223.251 2.261 30 50 BEEA Cc1nsc(N2CCC3(CC3)C2)c1C#N 588837807 LIMCFLDLWAOEIN-UHFFFAOYSA-N 219.313 2.314 30 50 BEEA O=C([C@@H]1CO1)N(C1CC1)[C@@H]1CCc2ccccc21 1875372211 ABFBWAMRJCHDFK-KGLIPLIRSA-N 243.306 2.064 30 50 BEEA C=CCNC(=O)/C=C/c1ccc(OCC)cc1 1771102 PYIDZQAPEYNDFM-JXMROGBWSA-N 231.295 2.401 30 50 BEEA O=C(C[n+]1cccc2c1CCC2)c1ccccc1 3136428 NRMJSWXHZQDOMC-UHFFFAOYSA-N 238.310 2.346 30 50 BEEA C=CC[C@@H]1Nc2ccccc2[C@H]1CCN 5725873 ZYEPAWDPHHIWDP-NEPJUHHUSA-N 202.301 2.489 30 50 BEEA C=C[C@@H]1COC(=O)N1c1ccc(C#N)cc1 15778836 VFMXZAVTKQLOCQ-SNVBAGLBSA-N 214.224 2.069 30 50 BEEA N#Cc1cccc(-c2csc(C=O)n2)c1 69637468 LARWQRFXQUKTEU-UHFFFAOYSA-N 214.249 2.494 30 50 BEEA COC(=O)c1ccc(C#N)cc1Br 96029101 JSIGBTNTMZSLMO-UHFFFAOYSA-N 240.056 2.107 30 50 BEEA COc1cc(C#N)cc(Br)c1OC 151906 PTCVIEQABWPBTA-UHFFFAOYSA-N 242.072 2.338 30 50 BEEA ON=C1CCN(Cc2ccccc2)CC1 184878 VIMRHNNRKUWOIZ-UHFFFAOYSA-N 204.273 2.113 30 50 BEEA in-vitro CC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1 2504831 AYHWQTQILBGWRN-SNVBAGLBSA-N 228.313 2.499 30 50 BEEA in-vitro N#Cc1ccccc1OCCCCn1cncn1 2844528 DEGADVPARNUGIQ-UHFFFAOYSA-N 242.282 2.009 30 50 BEEA Cc1ccc(O)c(C(=O)/C=C(\N)C(F)(F)F)c1 4566737 CNUYGYLYNDDWCW-YHYXMXQVSA-N 245.200 2.288 30 50 BEEA CS/C(N)=N\N=C(/C)c1ccccc1 5494485 DVVVZOBYOOTDAM-XYOKQWHBSA-N 207.302 2.088 30 50 BEEA Cc1c(C#N)c(N)n(Cc2cccnc2)c1C 12372547 KVMIFAFNOJYAQA-UHFFFAOYSA-N 226.283 2.002 30 50 BEEA CC(C)(C)OC(=O)Nc1ccncc1C#N 39094212 TUBXRNXUXJRXTR-UHFFFAOYSA-N 219.244 2.300 30 50 BEEA C#CCNC(=O)c1cccc(Cl)c1Cl 41634853 PXIJYPISYBOACW-UHFFFAOYSA-N 228.078 2.356 30 50 BEEA C#CCCCC(=O)N(CC)c1cccnc1 192262784 BBEQERCUFAWHDZ-UHFFFAOYSA-N 216.284 2.238 30 50 BEEA COC[C@@H]1C[C@H]1B1OC(C)(C)C(C)(C)O1 203848553 NCMWGPGSAJAAJY-DTWKUNHWSA-N 212.098 2.115 30 50 BEEA O=CC[C@H]1[C@@H]2C[C@H]3C4C2C2C4[C@@H](C[C@@H]21)[C@@H]3CC=O 257358068 RLDFTJFVTSJFSL-LGJJXPFLSA-N 244.334 2.175 30 50 BEEA C=C(C)Cn1c(Cc2ccc(F)cc2)noc1=O 1875318283 MZSPQFCLBHMVSP-UHFFFAOYSA-N 248.257 2.142 30 50 BEEA C=CCc1cc(OC)c(OC)cc1[N+](=O)[O-] 1077665 FXOMPVFKZJOZFE-UHFFFAOYSA-N 223.228 2.341 30 50 BEEA CN1CCO/C1=C\C=Nc1ccccc1 381596071 JYEMCYGNCBHJJL-KACKULFRSA-N 202.257 2.192 30 50 BEEA C=C(C)C(=O)N(C)c1ccccc1C(=O)OCC 336606 VALBELBYWUFQIT-UHFFFAOYSA-N 247.294 2.402 30 50 BEEA COc1cccc2c1OCC(C(C)=O)=C2 2001813 WIKPKPNOYJJBLE-UHFFFAOYSA-N 204.225 2.060 30 50 BEEA in-vitro CC[C@H](O)C#C[C@@](C)(O)CCC=C(C)C 2077740 MFUMAMONCVKBLU-STQMWFEESA-N 210.317 2.258 30 50 BEEA COc1ccc(NC(=O)NC(C)(C)C#N)cc1 4743731 GDDUIKLBGWXEOU-UHFFFAOYSA-N 233.271 2.119 30 50 BEEA CCSc1nc(N)c(C#N)c(CC)c1C#N 19534932 KHKSQCYKLVNSRL-UHFFFAOYSA-N 232.312 2.082 30 50 BEEA COC(=O)Cc1cc2cc(C#N)ccc2s1 35287426 BZPAQSYXZNZBBG-UHFFFAOYSA-N 231.276 2.488 30 50 BEEA N#CCCN1CCC[C@@H](c2ccncc2)C1 298419178 FVJOTDBXEARSES-CYBMUJFWSA-N 215.300 2.175 30 50 BEEA C[C@@H]1[C@@H](NC(=O)CC#N)C[C@@H]1c1ccccc1 368921072 MXDDQSZWBBVOHP-DRZSPHRISA-N 228.295 2.208 30 50 BEEA C/C(=C\Cl)CS(=O)(=O)CCC(C)(C)C#N 798200261 POPIQVAGBOKKFK-RMKNXTFCSA-N 249.763 2.484 30 50 BEEA C=CCNc1nc(C)c(C(=O)OCC)s1 2236542 LOGDHFSRTYALOP-UHFFFAOYSA-N 226.301 2.226 30 50 BEEA N#Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1 4701805 KSBKQXQQUQWJQD-UHFFFAOYSA-N 217.228 2.067 30 50 BEEA CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12 34121896 BAQXWJQSUXZVIP-UHFFFAOYSA-N 241.246 2.051 30 50 BEEA aggregator,in-vitro N#CC(=O)c1cccc(Br)c1 100172452 ZYKLXMMQMSIZBZ-UHFFFAOYSA-N 210.030 2.155 30 50 BEEA in-vitro C=C1CC(C)(C(=O)NCCc2ccccn2)C1 585122094 NIJLXGHOYMOQIQ-UHFFFAOYSA-N 230.311 2.097 30 50 BEEA C#CCCCCC(=O)OCC#Cc1ccccn1 888099866 ZNBGDTUSFLVDAT-UHFFFAOYSA-N 241.290 2.170 30 50 BEEA CN1C[C@@H]2CCCCN2/C1=N\Cc1ccccc1 1776006390 SXXQHGFBXZPVAU-DQHOPXMZSA-N 243.354 2.343 30 50 BEEA CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H]3CCCN3)O[C@@H]1C2 169746910 QWXSWNPNLGZAGQ-HNRZYHPDSA-N 249.163 2.006 30 50 BEEA in-vitro CCc1onc(C)c1N=C(O)c1cnn(C)c1C 330496946 WKUYAHOHTPQQSU-UHFFFAOYSA-N 248.286 2.224 30 50 BEEA Clc1ccc(/C=N\n2cnnc2)c(Cl)c1 61068 SKYRYHLHZWZTFM-CPSFFCFKSA-N 241.081 2.467 30 50 BEEA N#Cc1cccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 4234943 AKXRGWQPLHQHOZ-XWIASGKRSA-N 240.262 2.097 30 50 BEEA C#C[C@@H]1CCCCN1C(=O)OC(C)(C)C 72208565 OLYLUYXEZAJXAC-SNVBAGLBSA-N 209.289 2.409 30 50 BEEA in-vitro COC(=O)c1cccc(-c2ccc(C#N)cc2)n1 97757267 MZCCQHIXENOGGO-UHFFFAOYSA-N 238.246 2.407 30 50 BEEA CN(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169743589 DGMLJJIUOFKPKB-UHFFFAOYSA-N 247.147 2.052 30 50 BEEA in-vitro Cc1cccc(NC[C@H]2CCCN2CCC#N)n1 369901034 SDVBPCJITSHAIE-CYBMUJFWSA-N 244.342 2.180 30 50 BEEA Cc1nc2ccccc2cc1OC[C@H]1CO1 1875378474 DOBLUFBOHKJTQS-LLVKDONJSA-N 215.252 2.321 30 50 BEEA C=CCNC(=O)COc1cccc(Cl)c1 49535493 RLGQCXGTLMLHSB-UHFFFAOYSA-N 225.675 2.021 30 50 BEEA CC[C@@H]1CN(C[C@@H](C#N)CCC#N)CCS1 229837035 ACMPWWIZUVBOCS-VXGBXAGGSA-N 237.372 2.257 30 50 BEEA O=C[C@H]1CCCN(Cc2ccccc2)C1 38866805 VXLGEGLTEVHHOC-ZDUSSCGKSA-N 203.285 2.098 30 50 BEEA in-vitro N#Cc1n[nH]c2cccc(Br)c12 44184794 MWSBWMOOELBNBT-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA in-vitro COc1ncccc1CN1CCC[C@](C)(C#N)C1 618753918 AQIHXUCJQZNCCT-CQSZACIVSA-N 245.326 2.216 30 50 BEEA N#CCn1cc(-c2cccc3nsnc23)cn1 1875331132 QGYVXPWHWUXMOT-UHFFFAOYSA-N 241.279 2.078 30 50 BEEA C[C@@H]1CC[C@@H]2CNC(=NC[C@@H]3CC[C@H]4C[C@@H]43)N2C1 2325864155 HWUKZTUBRURGRT-HTOAHKCRSA-N 247.386 2.092 30 50 BEEA CCN(CC)CC#C[C@@](C)(OC(C)=O)C(C)C 2497878 ZTGMHGJKNMMXKN-CQSZACIVSA-N 239.359 2.309 30 50 BEEA CC(C)Oc1ccc(C(=O)O)cc1C#N 16697674 FQGLEMDXDTZJMJ-UHFFFAOYSA-N 205.213 2.044 30 50 BEEA in-vitro C=CCOc1ccc(/C=C(\C)C(=O)O)cc1O 38918457 ZJGVAJOKXMXMBS-VQHVLOKHSA-N 234.251 2.445 30 50 BEEA CC1(C)COB(c2ccc(Cl)cc2)OC1 169807987 OHPJVGZKIQIBRZ-UHFFFAOYSA-N 224.496 2.108 30 50 BEEA Cn1c(C=O)ccc1[C@H](C#N)c1ccccc1C#N 2578158 UXRGLPSBROLBFD-CQSZACIVSA-N 249.273 2.365 30 50 BEEA Cc1cc(Nc2n[nH]c(N)c2C#N)ccc1F 13545443 NIKFVJNQNOCOIO-UHFFFAOYSA-N 231.234 2.055 30 50 BEEA CC1=NN(c2ccccc2)C(=O)[C@H]1CCC#N 100166997 SSOXISBQKCWKAY-LBPRGKRZSA-N 227.267 2.329 30 50 BEEA CC(C)c1nccn1C[C@H](C#N)CCC#N 151893928 HZYJQVJTWAUWAB-NSHDSACASA-N 216.288 2.450 30 50 BEEA C=CCN1C(=O)CS/C1=N\c1cccc(O)c1 12378094 MPWPVTZWXNZDSQ-SEYXRHQNSA-N 248.307 2.141 30 50 BEEA CC(C)[C@@H](CC=O)NC(=O)OC(C)(C)C 39093874 OBWNQXOVRLYCEL-SECBINFHSA-N 215.293 2.125 30 50 BEEA C#C[C@@H](C)/N=C(\N)Nc1ccc(C)c(C)c1 187048702 RFSMQDDWXQFOCS-LLVKDONJSA-N 215.300 2.052 30 50 BEEA N#Cc1ccc(NCCc2ccc(O)cc2)cn1 125293673 WSFHLZNMDXSAEA-UHFFFAOYSA-N 239.278 2.313 30 50 BEEA C=C[C@@H]1OC[C@@]2(CO)[C@@H](C)C=C(C)[C@H]1[C@@H]2C 135822283 IWUQDBGHUILOGW-PEDHHIEDSA-N 222.328 2.398 30 50 BEEA CC(=O)c1ccc(B2O[C@H](C)CC(C)(C)O2)cc1 169806783 RVTCCIACRKFFJV-SNVBAGLBSA-N 246.115 2.188 30 50 BEEA in-vitro C=C[C@@H](C)OC(=O)c1sc(C)nc1C 187530204 DSELWAZZXOHCRQ-ZCFIWIBFSA-N 211.286 2.491 30 50 BEEA CC(C)C(CN=c1[nH][nH]cc1C#N)C(C)C 331245838 SQXSLYLWYCHDLJ-UHFFFAOYSA-N 220.320 2.043 30 50 BEEA N#Cc1cc2n(n1)CCN(CC1=CCCCC1)C2 670459491 MSSAXOCQJIBTJX-UHFFFAOYSA-N 242.326 2.071 30 50 BEEA Cc1[nH]c(CN2CCC(C)(C#N)CC2)cc1C#N 670472388 RXSVHTOVIPLCDT-UHFFFAOYSA-N 242.326 2.320 30 50 BEEA CCCCCCCOC(=O)CC(C)=O 1665831 YAVJSVDUZGIQPQ-UHFFFAOYSA-N 200.278 2.479 30 50 BEEA in-vitro O=C1/C(=C/c2ccccc2F)N2CCC1CC2 12958916 HGDJWXJVDOMZAH-LCYFTJDESA-N 231.270 2.461 30 50 BEEA C=C1CCN(C(=O)[C@@H](C)C(C)(F)F)CC1 334443988 DKPPRTALAARBBT-SECBINFHSA-N 217.259 2.456 30 50 BEEA N#C[C@@H](c1cccc(Cl)c1)N1CCOCC1 19934408 FKXWOQFYOLHSJG-LBPRGKRZSA-N 236.702 2.237 30 50 BEEA O=[N+]([O-])c1cccc(/C=N\Nc2ccccn2)c1 32451127 ANYNTLXKWHUHFL-ZROIWOOFSA-N 242.238 2.436 30 50 BEEA CNC(=S)N/N=C(\C)CCc1cccc(C)c1 222045775 NCZUXFCIQFMURG-RVDMUPIBSA-N 249.383 2.397 30 50 BEEA C#C[C@H](CCC)NC(=O)CC1CCCC1 233357119 VZYXPMJGHKGWKD-GFCCVEGCSA-N 207.317 2.485 30 50 BEEA COc1ccc(C#C[Si](C)(C)C)nc1 238340486 WWGCNEWTSPLHBQ-UHFFFAOYSA-N 205.333 2.319 30 50 BEEA CCCOC[C@H]1CCN(c2ncccc2C#N)C1 670455894 RQGUWTVXJLMGTN-LBPRGKRZSA-N 245.326 2.206 30 50 BEEA CC(C)(C)[C@H]1CNC(=NCc2ccccc2)N1 1875278785 FEUMMLGAJCYFRI-GFCCVEGCSA-N 231.343 2.150 30 50 BEEA C#C[C@@H](OC(=O)c1cccc(N(C)C)c1)C1CC1 170617324 NCHFZELESGSQAN-CQSZACIVSA-N 243.306 2.321 30 50 BEEA Cc1ccc(C(=O)C[n+]2cccc(C)c2)cc1 1815012 NZZTWMGIZSNAAZ-UHFFFAOYSA-N 226.299 2.474 30 50 BEEA C#CCOc1ccc(C=O)cc1Br 2726773 YIXFLBMKMCLBEJ-UHFFFAOYSA-N 239.068 2.274 30 50 BEEA CC1(C)OB(c2ccc3ocnc3c2)OC1(C)C 169746344 CHLWHHUKKHNQTH-UHFFFAOYSA-N 245.087 2.127 30 50 BEEA in-vitro C=C1[C@@H]2C[C@@H]2[C@]2(C)C=C3OC(=O)C(C)=C3C[C@@]12O 1772820351 MNZAZBZFTZVHPR-LHAJWOIZSA-N 244.290 2.091 30 50 BEEA C[C@H](C#N)n1cc(-c2cccc3nonc23)cn1 1875332367 YIVYDMHCLWCHJY-MRVPVSSYSA-N 239.238 2.171 30 50 BEEA CC(C)(C)C(=O)C/C(=N/O)C(F)(F)F 6563267 VULVMOZORADGBY-XGICHPGQSA-N 211.183 2.384 30 50 BEEA CN1CCN([C@@H](C#N)c2ccc(Cl)cc2)CC1 19901910 DWQGUJWNMXTEOA-ZDUSSCGKSA-N 249.745 2.152 30 50 BEEA N#Cc1cccc2c(-c3cccnc3)n[nH]c12 170622773 XXEAVROPQLIHKK-UHFFFAOYSA-N 220.235 2.497 30 50 BEEA N#Cc1cnc(N2CCC=C(F)C2)c(F)c1 334576771 HWAXDGLORSLTBX-UHFFFAOYSA-N 221.210 2.156 30 50 BEEA N#Cc1ccc(N[C@@H]2C[C@@H]3CCC[C@@H]32)nc1N 897177828 VTIVRMLTUGYOFA-INTQDDNPSA-N 228.299 2.136 30 50 BEEA COc1cc(Br)cc(C#N)c1OC 2540627 NSLPEHVFBDYXDV-UHFFFAOYSA-N 242.072 2.338 30 50 BEEA in-vitro C#Cc1ccc(COC(=O)CCOCC)cc1 585136239 XPJASSFKUOLSDG-UHFFFAOYSA-N 232.279 2.138 30 50 BEEA C=CC(=O)N1C=Cc2ccccc2[C@@H]1C#N 333813 HREUAMPZNCCZOM-LBPRGKRZSA-N 210.236 2.250 30 50 BEEA CC(=O)OC12C[C@H]3C[C@@H](CC(C#N)(C3)C1)C2 100318173 QSROKNDYZRZCLD-ZSVAQUKISA-N 219.284 2.412 30 50 BEEA COc1c(CC#N)ccnc1C(F)(F)F 238377825 CLLMPKNVDCCQKN-UHFFFAOYSA-N 216.162 2.175 30 50 BEEA C/C(Cc1ccccc1)=N\NCCCN(C)C 71773107 DGXKROUXTQTWIE-DTQAZKPQSA-N 233.359 2.146 30 50 BEEA C#CCSc1ncc2c(n1)CC(C)(C)CC2=O 865371830 UOPCRONBZUQWIM-UHFFFAOYSA-N 246.335 2.357 30 50 BEEA CC#CC(=O)N[C@H]1C[C@]1(C)c1ccc(F)c(F)c1 408515917 PZHKYLUVGJRFMZ-GXTWGEPZSA-N 249.260 2.134 30 50 BEEA C=CCC[C@H](O)CN[C@@H]1CCCC[C@H]1C 249363874 UCHFAPPOLLSUKR-FRRDWIJNSA-N 211.349 2.482 30 50 BEEA CC1(C)OB([C@H]2CCCCO2)OC1(C)C 221092669 ONOWUKBXDGONMF-SECBINFHSA-N 212.098 2.187 30 50 BEEA COC[C@H]1CCCCN(c2cccnc2C#N)C1 377999665 XPEDICWWSVNZAB-LBPRGKRZSA-N 245.326 2.206 30 50 BEEA CC1(C)[C@H]2C[C@H]3OB([C@H]4CCCN4)O[C@]3(C)[C@@H]1C2 526054723 QWXSWNPNLGZAGQ-CBLPJQPBSA-N 249.163 2.006 30 50 BEEA CC#CC(=O)N(C)[C@H]1C[C@@H]1c1ccccc1 1875363262 QIZDDQBVJBVIAJ-OLZOCXBDSA-N 213.280 2.024 30 50 BEEA CC#CC(=O)NC[C@@H]1CC[C@H](C(F)(F)F)C1 1875377035 QHJVBCSIIBPEHV-BDAKNGLRSA-N 233.233 2.105 30 50 BEEA COc1ccc2c(c1OC)CCC[C@@H]1O[C@@H]21 3053560 DOYQWYWQXJKBRW-AAEUAGOBSA-N 220.268 2.480 30 50 BEEA COCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169975088 AYKXQFSQDGLWAB-UHFFFAOYSA-N 248.131 2.132 30 50 BEEA in-vitro C[C@H](CN[C@H]1CCC[C@@H](C#N)C1)N1CCCC1 952877778 VLRGCKHEPJDIDZ-MCIONIFRSA-N 235.375 2.143 30 50 BEEA COc1ncccc1-c1ccc(C#N)nc1 67935379 QIOXZBLSIHOFAL-UHFFFAOYSA-N 211.224 2.024 30 50 BEEA N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1 72318114 USUZGMWDZDXMDG-CYBMUJFWSA-N 227.242 2.429 30 50 BEEA investigational N#Cc1ccc2nc(-c3ccncc3)[nH]c2c1 75934891 YVSAFCCYZKPWGE-UHFFFAOYSA-N 220.235 2.497 30 50 BEEA C=C(C)CN[C@@H](C)c1cccc(CO)c1 130793537 PERBRHAZTXHHKH-NSHDSACASA-N 205.301 2.406 30 50 BEEA CC#CC(=O)N[C@@H]1C[C@H](OC(C)(C)C)C1(C)C 840559367 DQFAWRAOONHGFX-MNOVXSKESA-N 237.343 2.108 30 50 BEEA CCCCCCCCNC(=O)CCC(=O)O 2566342 IAKYFTBRFFARTK-UHFFFAOYSA-N 229.320 2.328 30 50 BEEA in-vitro Cn1c2c(c3ccccc31)CC/C2=N\O 13113760 ASGHNSYRMFQMFU-JLHYYAGUSA-N 200.241 2.303 30 50 BEEA C=CCN(C)C(=O)c1cc(-c2ccccc2)[nH]n1 67974183 DSQHAJBMAWYGCI-UHFFFAOYSA-N 241.294 2.335 30 50 BEEA N#CCCN1CCc2c(F)cccc2C1 152896907 GOXQMITVXDAANO-UHFFFAOYSA-N 204.248 2.097 30 50 BEEA Cn1cccc1/C=C1/Oc2cc(O)ccc2C1=O 170622818 UMAHAGNYNSJQKN-NTUHNPAUSA-N 241.246 2.347 30 50 BEEA C#Cc1ccc(CN[C@@H]2CCCC[C@@H]2O)cc1 253430317 QHVFNCQWGGNMKM-CABCVRRESA-N 229.323 2.061 30 50 BEEA Cc1ccccc1C(=O)C[n+]1ccccc1 2029237 KJYCOVVLYDNWSR-UHFFFAOYSA-N 212.272 2.165 30 50 BEEA C=CCSc1nnc2nc(C)cc(C)n12 2878962 BUXFDJLBFPNYTD-UHFFFAOYSA-N 220.301 2.019 30 50 BEEA CC1(C)CC(=O)C=C(NCc2ccncc2)C1 4083056 CEJRNMJRBUFLIR-UHFFFAOYSA-N 230.311 2.444 30 50 BEEA N#Cc1cccc(C(=O)NCc2ccco2)c1 8180815 GUSNUBZVXMNRLD-UHFFFAOYSA-N 226.235 2.081 30 50 BEEA in-vitro CCOC(=O)c1cc(C#N)c(Cl)nc1Cl 90464252 UDWGETXHCFVFDI-UHFFFAOYSA-N 245.065 2.437 30 50 BEEA in-vitro CC[C@@H]1S[C@H](C)CC(=NNC(N)=S)[C@H]1C 252679945 UAUHIFSBKYNFHU-BHNWBGBOSA-N 245.417 2.116 30 50 BEEA CCOc1cc(C#N)c(Br)cc1O 2578528 RDPOLCZTDSSEHY-UHFFFAOYSA-N 242.072 2.425 30 50 BEEA in-vitro CN(C)/C=N/c1nc(-c2ccc(Cl)cc2)n[nH]1 169681450 QQCKHJJXGHNSTH-NTUHNPAUSA-N 249.705 2.347 30 50 BEEA FC(F)Oc1cccc(OC[C@@H]2CO2)c1 1875389998 FSKYQGDUOPJDSI-SECBINFHSA-N 216.183 2.066 30 50 BEEA C=C(C)C(=O)N1C(=O)OC[C@H]1c1ccccc1 40937 UJBHHSVLIFXDJH-NSHDSACASA-N 231.251 2.283 30 50 BEEA N#C[C@@H](c1cccc([N+](=O)[O-])c1)N1CCCC1 34924997 CTMPSAKTWCHPSJ-LBPRGKRZSA-N 231.255 2.255 30 50 BEEA CC1(C)OB(C2=CCN(C3CC3)CC2)OC1(C)C 206098542 QWQWBTPGRZYQJL-UHFFFAOYSA-N 249.163 2.412 30 50 BEEA C[C@H]1[C@@H](N)CCN1c1cc(Cl)ccc1C#N 261563411 BVAKYKWIOZWPCB-KWQFWETISA-N 235.718 2.138 30 50 BEEA C=C(CN(C)Cc1cccc2[nH]ccc12)C(=O)O 2325852077 ROHDYPMMWLTKPP-UHFFFAOYSA-N 244.294 2.241 30 50 BEEA Cc1ccc(C)c([C@H](C)NC(=O)CC#N)c1 13522945 AKANYZXWSQQZEB-NSHDSACASA-N 216.284 2.394 30 50 BEEA N#Cc1ccc(C(=O)NC2CCCC2)c(F)c1 4853657 QCISALQUFCRKIV-UHFFFAOYSA-N 232.258 2.370 30 50 BEEA N#Cc1ccnc(-c2ccccc2CO)c1 67432261 KLGHCZSSZZBVRT-UHFFFAOYSA-N 210.236 2.113 30 50 BEEA N#Cc1cccc(-c2cccc(C(=O)O)c2)n1 67742492 GCNBOGCNNMQNHI-UHFFFAOYSA-N 224.219 2.318 30 50 BEEA C=CCNC(=S)N/N=C1\CC[C@@H](CC)C1 222155043 IBUDMPBGQQBFPG-YPJZTRPGSA-N 225.361 2.203 30 50 BEEA C#CCN1CCC[C@@H]1COC(=O)[C@@H]1CC[C@H](C)C1 776518301 UDGJFRHBXBGELK-BFHYXJOUSA-N 249.354 2.063 30 50 BEEA CCCCCCCCCC(=O)OC[C@H](O)CO 2516269 LKUNXBRZDFMZOK-GFCCVEGCSA-N 246.347 2.024 30 50 BEEA biogenic,in-man CCOC(=O)Oc1ccc(C#N)cc1OC 6704589 RWVPQKXKYVJGFM-UHFFFAOYSA-N 221.212 2.102 30 50 BEEA COC(CCC#C[Si](C)(C)C)OC 195836273 HHOGHEPWEBXYAE-UHFFFAOYSA-N 200.354 2.266 30 50 BEEA CC(C)OC1=C(c2ccccc2)C(=O)[C@@]1(C)O 252510867 ZQECSUHHNNTYPF-CQSZACIVSA-N 232.279 2.156 30 50 BEEA CC1=C[C@@H]2C=C[C@@H]3[C@H]2[C@H]1C(C#N)(C#N)C3(C#N)C#N 253590295 UQDCLDXBLHRLJM-RNJOBUHISA-N 246.273 2.062 30 50 BEEA N#Cc1cccc(N2CC(CC(F)F)C2)n1 335588623 AKSSYMJRRPDDAR-UHFFFAOYSA-N 223.226 2.045 30 50 BEEA CN[C@@H](C#N)CCc1ccccc1Cl 1857800478 FYGODPJHDHUJAS-SNVBAGLBSA-N 208.692 2.384 30 50 BEEA C=CCOC(=O)c1ccccc1C(=O)OCC=C 1688261 QUDWYFHPNIMBFC-UHFFFAOYSA-N 246.262 2.372 30 50 BEEA biogenic,in-vitro C=C(C)CNC(=O)NCc1ccc(C)s1 156746498 WVGVMGPRSRQDTH-UHFFFAOYSA-N 224.329 2.432 30 50 BEEA Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1F 169746852 WJYURBPLHZZUGJ-UHFFFAOYSA-N 236.095 2.433 30 50 BEEA in-vitro Cc1ccc(C=O)cc1B1OC(C)(C)C(C)(C)O1 201844024 LUIMXIDOSHHWCZ-UHFFFAOYSA-N 246.115 2.107 30 50 BEEA C[C@]1(C(=O)Nc2ccccc2)C[C@H]2C[C@H]1[C@H]1O[C@@H]21 254430437 UWUWKISUKZUDCC-XTYGHYOUSA-N 243.306 2.439 30 50 BEEA CC(=O)Nc1sc2c(c1C#N)CCCC2 40374 PMJUHOMXJHGRKV-UHFFFAOYSA-N 220.297 2.457 30 50 BEEA biogenic Cn1c(N)c(C#N)c2c(c1=S)CCCC2 4120458 IKKYLYMSTJZDRD-UHFFFAOYSA-N 219.313 2.087 30 50 BEEA COc1cc(Br)c(C#N)cc1OC 6180619 BCLBFUAPLHUFET-UHFFFAOYSA-N 242.072 2.338 30 50 BEEA in-vitro N#Cc1c(F)cc(Br)c(N)c1F 10336061 HFSGSRIVFDUXDB-UHFFFAOYSA-N 233.015 2.181 30 50 BEEA Cc1cc(C#N)ccc1I 28278658 HLTCSOXVOUXEJH-UHFFFAOYSA-N 243.047 2.471 30 50 BEEA COc1cccc(/C=C2\C(=O)C3CCN2CC3)c1 32512731 ZZNHZPHLEIMJPC-GXDHUFHOSA-N 243.306 2.331 30 50 BEEA CCN/C(C)=C/C(=O)c1ccccc1[N+](=O)[O-] 43761135 QOKLOXAXRXQPHD-CMDGGOBGSA-N 234.255 2.291 30 50 BEEA CNC(=NCCc1cccc2ccccc12)NC 170610584 OSVZGNCVWPRAKZ-UHFFFAOYSA-N 241.338 2.177 30 50 BEEA CC(C)(C)OC(=O)N[C@H]1C[C@@H](C=O)C12CCC2 1857787338 GOSAJKNPUKQVRS-UWVGGRQHSA-N 239.315 2.269 30 50 BEEA CN(Cc1ccc2ccccc2c1)C(=O)[C@H]1CO1 1875372914 PSEKVFGLJHCCEK-CQSZACIVSA-N 241.290 2.197 30 50 BEEA Cc1cc(Cl)ccc1OCCCC(=O)NO 4148260 JHSXDAWGLCZYSM-UHFFFAOYSA-N 243.690 2.313 30 50 BEEA in-vitro CCc1noc2c1/C(=N\O)CC(C)(C)C2 100319726 XKMPXMXRHJUFBZ-WQLSENKSSA-N 208.261 2.388 30 50 BEEA C/C(Nc1ccccc1)=C1/C(=O)CSC1=O 100319912 YNVIVZRFRZRSGG-DHZHZOJOSA-N 233.292 2.215 30 50 BEEA [N-]=[N+]=NCc1cccc(C(=O)/C=C(\O)C(=O)O)c1 101850349 DWAUHOPROZDIJR-YHYXMXQVSA-N 247.210 2.206 30 50 BEEA N#Cc1cccc([N+](=O)[O-])c1C(F)(F)F 238563277 XRRRYAULYRGLJJ-UHFFFAOYSA-N 216.118 2.485 30 50 BEEA CC1(C)[C@H](O)C[C@H]1Nc1ccc(C#N)cc1 129197954 FQGCRXUBJZWNPF-VXGBXAGGSA-N 216.284 2.130 30 50 BEEA CC1(C)OB(/C=C/c2cn[nH]c2)OC1(C)C 685964532 LKSLJSLYQDSVLR-AATRIKPKSA-N 220.081 2.054 30 50 BEEA Cc1cc[n+](CC(=O)c2ccc(F)cc2)cc1 1595144 KMCGMQZGLYJTBQ-UHFFFAOYSA-N 230.262 2.305 30 50 BEEA CCOC(=O)[C@H](C#N)[C@@H]1C[C@H]2CC[C@H]1C2 100940951 XQMXGJZFEYPEDM-UKKRHICBSA-N 207.273 2.125 30 50 BEEA C=CCNC(=O)N1Cc2cccc(F)c2C1 335574164 CDEHLEZLBQMLNG-UHFFFAOYSA-N 220.247 2.037 30 50 BEEA C=CCOC(=O)Nc1ccccc1OC 2165861 DIJRTLCUEBOLMO-UHFFFAOYSA-N 207.229 2.430 30 50 BEEA C[C@@H](N/C(=N/C#N)Nc1ccncc1)C(C)(C)C 13783495 IVVNZDGDKPTYHK-SNVBAGLBSA-N 245.330 2.355 30 50 BEEA biogenic,world C=CCn1nnc(NCc2ccc(Cl)cc2)n1 15083795 UGRNBKVUENPPNI-UHFFFAOYSA-N 249.705 2.125 30 50 BEEA C[C@@H](C#N)NC(=O)[C@@H](c1ccccc1)C1CC1 128772985 KJKIMFFSDXKTNG-GWCFXTLKSA-N 228.295 2.208 30 50 BEEA O=C1C(O)=C(Cl)C(=O)c2ccccc21 343438 FIGWNRLKJUUMTF-UHFFFAOYSA-N 208.600 2.074 30 50 BEEA biogenic CCOC(=O)[C@H](C)c1ccc(C#N)cc1 396985 VVBLKZFNBGEISD-SECBINFHSA-N 203.241 2.225 30 50 BEEA N#CCCn1cc(C=O)c(-c2cccs2)n1 2387552 KSXNJXHRROPMSA-UHFFFAOYSA-N 231.280 2.338 30 50 BEEA in-vitro C=C(C)COc1ccc(C(=O)NCCOC)cc1 12379174 FYFCQALJLUDRDZ-UHFFFAOYSA-N 249.310 2.018 30 50 BEEA CN(C)C1[C@H]2CC3C[C@H]1CC(S)(C3)C2 102714972 KWKHWPTYTFGQJH-SJZSRGDHSA-N 211.374 2.425 30 50 BEEA Cc1ccc(B2O[C@H](C)CC(C)(C)O2)cc1 169807399 IYTPJHRQJDVFDF-LLVKDONJSA-N 218.105 2.294 30 50 BEEA in-vitro CNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C 170004953 UTCSSLNPPCBIOC-UHFFFAOYSA-N 247.147 2.336 30 50 BEEA CC1=CC(=O)C23[C@H]4C=C[C@H]5[C@H]4[C@H]4[C@H]2C=C[C@H]4C153 254306612 BVWKKZLOECBDCT-HJOFXOTCSA-N 222.287 2.366 30 50 BEEA C=C/C(O)=N/C[C@H]1CCOC2(CCC2)C1 328597277 GMGZDXVEVFOUCW-JTQLQIEISA-N 209.289 2.478 30 50 BEEA C#CCCN[C@H](C)Cc1ccccc1F 162538767 BSTBEHWQVJAFJA-LLVKDONJSA-N 205.276 2.370 30 50 BEEA C=C[C@H](CO)N[C@H](C)c1ccc(C(F)F)nc1 658334590 NQRWGSDKWSXCGA-PSASIEDQSA-N 242.269 2.217 30 50 BEEA Cc1nc(Nc2ccccc2)ncc1C#N 1848442930 PBAYIKZRIZFJBX-UHFFFAOYSA-N 210.240 2.400 30 50 BEEA Clc1cccc(/C=N/n2cnnc2)c1Cl 64144 SMJZMXGQDPFVFV-LNKIKWGQSA-N 241.081 2.467 30 50 BEEA N#Cc1ccc(NC(=O)c2cccs2)nc1 1406534 TWVAOIBFBFURCZ-UHFFFAOYSA-N 229.264 2.267 30 50 BEEA CCCCCCC[n+]1ccc(C(N)=O)cc1 2156584 KYQQZJCVUKLABV-UHFFFAOYSA-O 221.324 2.043 30 50 BEEA C[C@@H](N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 204397677 WOWCIGGGXSUZIG-SNVBAGLBSA-N 247.147 2.006 30 50 BEEA in-vitro CC#CCN(C)C(=O)C1CCC(F)(F)CC1 294515633 KRXOETQVUKKCBJ-UHFFFAOYSA-N 229.270 2.294 30 50 BEEA C=CC(=O)N1CCC[C@@H]1c1cccc(C#N)c1 2325898929 FIYXNTSBRQSSTL-CYBMUJFWSA-N 226.279 2.408 30 50 BEEA C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@H]13 3982481 QWQSMEDUZQDVLA-KPHNHPKPSA-N 248.322 2.452 30 50 BEEA biogenic,in-vitro Cc1cccc(B2O[C@H](C)CC(C)(C)O2)c1 169807755 PYYVQRSUPLUHSL-LLVKDONJSA-N 218.105 2.294 30 50 BEEA in-vitro CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]3O[C@H]3C[C@H]2C1 261361079 FQAOKXBZPVNBJE-VLEAKVRGSA-N 239.315 2.031 30 50 BEEA CC1(C)CCCN(C(=O)c2ccsn2)[C@@H]1C#N 296586741 FENNGCAUTGWJHC-SNVBAGLBSA-N 249.339 2.297 30 50 BEEA O[C@H](C#CC1(O)CCCCC1)c1cccs1 48330 QPSXUECIUHTIRP-LLVKDONJSA-N 236.336 2.480 30 50 BEEA C=C(C)C(=O)OCC[C@H](C)OC(=O)C(=C)C 2003766 VDYWHVQKENANGY-JTQLQIEISA-N 226.272 2.004 30 50 BEEA in-vitro C=CCNC(=O)[C@H](C)Oc1ccc(CC)cc1 6743306 GFGOPLNJTHFKBK-NSHDSACASA-N 233.311 2.319 30 50 BEEA C[C@H](CC=O)NC(=O)c1ccc(Cl)cc1 71786950 CIURLBZXVDEBCC-MRVPVSSYSA-N 225.675 2.047 30 50 BEEA CN(C)[C@]1(C)C[C@@H]2[C@@H](C/C1=N\O)C2(C)C 103558635 HKAOKTVQPVELEF-IAXCSLOBSA-N 210.321 2.203 30 50 BEEA CC[C@](C)(O)CNc1c(C#N)cccc1C#N 170086260 DNNJEZOHDYRSJA-ZDUSSCGKSA-N 229.283 2.003 30 50 BEEA CC[C@H](CC#N)OC(=O)c1cnn2c1CCCC2 195577101 IXAWTTHYGIFVRI-SNVBAGLBSA-N 247.298 2.068 30 50 BEEA C#CC[N@+](C)(CC#CC=C)Cc1ccccc1 239296709 DCWQKCLEHGONRL-QGZVFWFLSA-N 224.327 2.456 30 50 BEEA C#CC1(F)CN(C(=O)c2cc(C)cc(C)c2)C1 881947188 GVRZGGJHNZFGOU-UHFFFAOYSA-N 231.270 2.101 30 50 BEEA C=CCN(CC=C)C(=O)c1ccc2c(c1)OCO2 176839 AJOPFDVOYPQJHR-UHFFFAOYSA-N 245.278 2.230 30 50 BEEA CCN(CC)CCOc1cccc(/C=N/O)c1 11883777 WQLONRITZGHQBX-SDNWHVSQSA-N 236.315 2.215 30 50 BEEA N#Cc1cccc(-c2cccc(C(=O)O)n2)c1 35630154 ZCOZAVSZIZHBRG-UHFFFAOYSA-N 224.219 2.318 30 50 BEEA in-vitro C[C@@H](O)/C(=N/O)C12CC3CC(CC(C3)C1)C2 105980052 WHCGGQBNJVMVRD-XBXCIKEKSA-N 223.316 2.414 30 50 BEEA N#Cc1ccc(N2CCCCCC2)cn1 113211666 YJDWJRJOWDUCQR-UHFFFAOYSA-N 201.273 2.334 30 50 BEEA CC(C)(Cc1ccc(C#N)cc1)C(=O)O 238130131 DWZLPQVTESBUBN-UHFFFAOYSA-N 203.241 2.212 30 50 BEEA CC#CC(=O)N[C@@H]1CCCC[C@@H]1P(C)(C)=O 1875376778 IDIQVVDSFCUSIY-MNOVXSKESA-N 241.271 2.060 30 50 BEEA N#CCCn1cc(C=O)c(-c2ccc(F)cc2)n1 2824639 SDFPUKYEUGZSEG-UHFFFAOYSA-N 243.241 2.415 30 50 BEEA C[C@@H](O)C#Cc1ncc(C(F)(F)F)cc1Cl 12336368 KJCIABAWPAIOIT-ZCFIWIBFSA-N 249.619 2.486 30 50 BEEA N#Cc1c(C(F)(F)F)cnc2[nH]ccc12 66054333 MIYMIGHPGAEBEN-UHFFFAOYSA-N 211.146 2.453 30 50 BEEA in-vitro C#Cc1ccc(CN2C[C@H](O)CC[C@H]2C)cc1 817415572 ZCGZXACHTKHQPG-IUODEOHRSA-N 229.323 2.013 30 50 BEEA O=[N+]([O-])c1ccc(N2CCC(=NO)CC2)cc1 4053263 VKWOTQQRXVZHBM-UHFFFAOYSA-N 235.243 2.025 30 50 BEEA C1C2CC3CC1CC(OC[C@H]1CO1)(C2)C3 34200669 SOIAGOLKGAHWEU-CRIDGIJHSA-N 208.301 2.371 30 50 BEEA C=CCN(C(=O)c1ccnn1C(F)F)C(C)C 71754437 ULVCQLKEJLDVJB-UHFFFAOYSA-N 243.257 2.315 30 50 BEEA C=CCNC(=O)Nc1ccc2oc(C)nc2c1 2065470 GUPZBIGQCYROAY-UHFFFAOYSA-N 231.255 2.444 30 50 BEEA C=C(C)C(=O)OCC(F)(F)C(F)F 2584318 RSVZYSKAPMBSMY-UHFFFAOYSA-N 200.131 2.006 30 50 BEEA in-vitro COC1=C2CCCC(=O)[C@]2(C)CCC1=O 4825944 MUIPIPQBYMOXLT-GFCCVEGCSA-N 208.257 2.009 30 50 BEEA C=CCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1 12380654 HSLMBUYICRITCV-SECBINFHSA-N 239.702 2.410 30 50 BEEA C[C@]1(C(=O)N[C@@H](c2ccccc2)C2CCC2)CO1 1875325685 SREQAXLSOZGDPC-DZGCQCFKSA-N 245.322 2.433 30 50 BEEA C=CC(=O)N(CC1CC1)c1ccc(C#N)cc1 1875366659 LDBSRQXUYAOOTJ-UHFFFAOYSA-N 226.279 2.487 30 50 BEEA CCc1ccc(-c2noc(N)c2C#N)s1 4342668 BMDYXNIKEOZESQ-UHFFFAOYSA-N 219.269 2.419 30 50 BEEA N#Cc1nccnc1N1CCC[C@@H]1c1ccco1 116262249 RPRYPOLHBYGQAT-LLVKDONJSA-N 240.266 2.283 30 50 BEEA N#Cc1cccc(Br)c1[N+](=O)[O-] 238065302 GRJNIVGBEWRZQY-UHFFFAOYSA-N 227.017 2.229 30 50 BEEA Cc1cc(N2CCC[C@@H]2CF)c(C#N)cn1 335098813 YLXLLAVACSOAFQ-LLVKDONJSA-N 219.263 2.200 30 50 BEEA Cc1nc(C(F)(F)F)ccc1OC[C@H]1CO1 1857779533 HCPAIBMWTRSYAG-SSDOTTSWSA-N 233.189 2.186 30 50 BEEA c1[nH]nc2c1/C(=N\OC1CCCC1)CCC2 1875252930 WTKZQBQDWMJSAO-QINSGFPZSA-N 219.288 2.409 30 50 BEEA CC1(C)[C@@H](Nc2ccc(C#N)cc2)C[C@H]1O 129198140 FQGCRXUBJZWNPF-NWDGAFQWSA-N 216.284 2.130 30 50 BEEA C[C@@H]1CC(O)=N[C@H](/C(O)=N/C2CCC2)C1 328801778 JKEQHVBSPMTFEB-CBAPKCEASA-N 210.277 2.250 30 50 BEEA C#CCSc1nnc2c(n1)[nH]c1ccccc12 18222155 DLPWCQRBWSQNFS-UHFFFAOYSA-N 240.291 2.231 30 50 BEEA N#Cc1ccc(Br)c(Cl)n1 95643089 GKCQPDVYUJLEIJ-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA in-vitro C=CCCCCCN1CC[C@H](O)[C@@H](C)C1 194360206 CQTIZVYLLGRCLH-STQMWFEESA-N 211.349 2.436 30 50 BEEA C#CCOc1ccc(Cl)cc1/C=C/C(=O)O 2585584 FKNUNBVXYRLGMY-ZZXKWVIFSA-N 236.654 2.450 30 50 BEEA CCOc1ccnc(-c2ccccc2C#N)n1 426535216 RELRPBCDQSUCGE-UHFFFAOYSA-N 225.251 2.414 30 50 BEEA CC[C@@H](CC#N)NC(=O)c1coc(SC)c1 585089314 DLPXYMIRAYJLNE-VIFPVBQESA-N 238.312 2.424 30 50 BEEA C#C[C@](C)(CC)NC(=O)c1ccc(F)cc1 103987 WJFXWWSOEYYPBI-CYBMUJFWSA-N 219.259 2.357 30 50 BEEA CCOC(=O)[C@H]1C[C@H]1B1OC(C)(C)C(C)(C)O1 202434197 AAORUCVESAXSRS-DTWKUNHWSA-N 240.108 2.032 30 50 BEEA CC1(C)CC(=O)/C(=C/c2ccco2)CO1 209701 KWAKYMRJOMVREK-RMKNXTFCSA-N 206.241 2.431 30 50 BEEA biogenic C#CCNCC(=O)Nc1ccc([C@H](C)CC)cc1 65451655 KNYNDOVBBMEYEX-GFCCVEGCSA-N 244.338 2.361 30 50 BEEA CC(C)CSCCCn1cnc(C#N)c1C#N 126136282 GFBGZBHRESVHPK-UHFFFAOYSA-N 248.355 2.406 30 50 BEEA N#Cc1cc(C(=O)OC[C@@H]2CC[C@@H]3C[C@H]3C2)c[nH]1 845775642 LHMHHOQPSLHRGV-GMTAPVOTSA-N 244.294 2.479 30 50 BEEA N#Cc1cc(Br)cc(C(=O)O)c1F 263625346 YZIJQAKSBQIAFP-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA C=C1N2CCC(CC2)[C@@]1(O)c1ccccc1C 550871 PFKAJVHTQNHMGR-OAHLLOKOSA-N 229.323 2.422 30 50 BEEA C/C(CCC(=O)O)=N\Nc1ccccc1 12630595 KBIUZPWRIZWXRB-FMIVXFBMSA-N 206.245 2.339 30 50 BEEA C=C(C(=O)OC)[C@H](OC(C)=O)c1ccccc1 15809764 BCEVEYRXQTUYLG-LBPRGKRZSA-N 234.251 2.020 30 50 BEEA CC1(C)CC(=O)C=C(NCCc2ccccn2)C1 16051369 NRLRYOCAVMONMA-UHFFFAOYSA-N 244.338 2.487 30 50 BEEA FC(F)(F)c1ccc(OC[C@@H]2CO2)cc1 26514544 GYOFXQNABVOHIB-SECBINFHSA-N 218.174 2.483 30 50 BEEA N#C[C@H]1[C@@H]2CC[C@H]1N(Cc1ccccc1)C2 79026098 DMTKPZZTUOSAFQ-HZSPNIEDSA-N 212.296 2.421 30 50 BEEA N#Cc1cccc(C(=O)CC(=O)C(F)(F)F)c1 112181820 HKPJYOVSKNWMEY-UHFFFAOYSA-N 241.168 2.262 30 50 BEEA CN(Cc1cccc(C#N)c1)CC1(CO)CCC1 670444599 PGVXIBYQNABXGB-UHFFFAOYSA-N 244.338 2.153 30 50 BEEA CC(C)(C)OC(=O)N1CC[C@@H](C=O)C12CCC2 1775956643 UMVJCCXSIVFKOM-JTQLQIEISA-N 239.315 2.365 30 50 BEEA c1cnc(N/N=C2\CCC3CC2C3)nc1 2325772229 CIEXPSYNMXWPHE-GXDHUFHOSA-N 202.261 2.065 30 50 BEEA C=CCN(CC=C)C(=O)COc1ccccc1 30545 QRTKVRATBKSIDT-UHFFFAOYSA-N 231.295 2.266 30 50 BEEA C=CCN1C(=O)S/C(=C/c2cccn2C)C1=O 12341783 ODEZAIQRLOPYEC-CSKARUKUSA-N 248.307 2.247 30 50 BEEA N#C[C@@H]1C[C@@H](F)CN1C(=O)OCc1ccccc1 12359437 KVYBNHDQRCKGOO-NEPJUHHUSA-N 248.257 2.259 30 50 BEEA C[C@@]12CCO[C@]1(C)O[C@@H]([C@@H]1CCC=CC1=O)C2 230509412 HFPGIGVWICQTQI-RUZUBIRVSA-N 236.311 2.453 30 50 BEEA O/C(=N/C1(c2nc[nH]n2)CCC1)[C@@H]1C[C@@H]1C1CC1 329905517 JPMXCYKMPMJCJJ-NXEZZACHSA-N 246.314 2.187 30 50 BEEA C#C[C@@](C)(CC)NC(=O)c1cccs1 100189 DNNFAADMGZVOKA-NSHDSACASA-N 207.298 2.280 30 50 BEEA Cc1nc(C#Cc2cccnc2)cs1 1489321 NRBNGHCYDWUVLC-UHFFFAOYSA-N 200.266 2.246 30 50 BEEA investigational O=[N+]([O-])c1ccc(/C=N/Nc2ccccn2)o1 4738495 HZRGLMQPBLCMHB-KPKJPENVSA-N 232.199 2.029 30 50 BEEA Cc1n[nH]c(SCc2ccccc2C#N)n1 13119560 ASJIVZUKXCWZJB-UHFFFAOYSA-N 230.296 2.277 30 50 BEEA CC(C)(O)C#Cc1ccc(CN2CC=CC2)cc1 820608252 HCZDFEGJWVHSKN-UHFFFAOYSA-N 241.334 2.181 30 50 BEEA C=C1OC(=O)OC12CC(C)(C)NC(C)(C)C2 53017 PLGIHJGZMPBQPC-UHFFFAOYSA-N 225.288 2.346 30 50 BEEA COC(=O)c1ccc(C#C[Si](C)(C)C)cn1 197077862 CWJLFXMABNRIIJ-UHFFFAOYSA-N 233.343 2.097 30 50 BEEA N#Cc1cc(Br)cc(C#N)c1F 222374426 PKJMCNWVFGYQRW-UHFFFAOYSA-N 225.020 2.332 30 50 BEEA COc1ccc(OC)c2c1[C@H]1C[C@H]2[C@@H]2O[C@H]21 230118069 XPTYMFPIOQHOBP-PMNUGZBVSA-N 218.252 2.056 30 50 BEEA CC[C@@H](C)[C@](C)(O)CNc1ccc(C#N)nc1 301496574 CGWDSSLCBROXHA-ZWNOBZJWSA-N 233.315 2.162 30 50 BEEA CC(C)c1ccc(C#N)c(-c2cnn(C)c2)n1 426470769 CIJQGDLQSVZILN-UHFFFAOYSA-N 226.283 2.477 30 50 BEEA O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F 2030549 VGFKXVSMDOKOJZ-UHFFFAOYSA-N 246.053 2.242 30 50 BEEA CCCCC#Cc1cncc(C(=O)O)c1 2570481 FKWDNFDBDZUPIQ-UHFFFAOYSA-N 203.241 2.322 30 50 BEEA in-vitro C=CC[C@@]1(CO)CCCN(Cc2ccco2)C1 91986871 CDHQCWAIWMLQBE-CQSZACIVSA-N 235.327 2.430 30 50 BEEA CC#CC(=O)N(CC)Cc1ccc(OC)c(F)c1 1875363017 OTRIQVDJSHYNNK-UHFFFAOYSA-N 249.285 2.206 30 50 BEEA CC1(C)CN(c2ccc(CC#N)cc2)C1=O 1403407 NVFVZZNHSHUZLC-UHFFFAOYSA-N 214.268 2.125 30 50 BEEA in-vitro C=CCC[C@@](C)(O)C#CCN(CC)CC 2469383 SZAIQQIEAYFDEU-CYBMUJFWSA-N 209.333 2.049 30 50 BEEA CC[C@@H](O)C#C[C@]1(C)CCCC(C)(C)O1 3881854 UFKBZKNMUMXNIU-YPMHNXCESA-N 210.317 2.499 30 50 BEEA biogenic CS/C(=N/c1cccc(C)c1)NC#N 13142990 XUODJDOHCUSZJY-UHFFFAOYSA-N 205.286 2.416 30 50 BEEA COCOc1c(Br)cccc1C#N 575436213 LTYYNDPBWWHMNN-UHFFFAOYSA-N 242.072 2.303 30 50 BEEA C=CC[C@H](C=O)OCc1ccc(OC)cc1 43214724 YTUBOYJKWSYCJP-CYBMUJFWSA-N 220.268 2.355 30 50 BEEA COC(C)(C)/C=C(\N)C(=O)c1ccccc1 100932954 SXEIDOPZFKYNBU-LUAWRHEFSA-N 219.284 2.137 30 50 BEEA N#Cc1cc(Br)c(C(=O)O)cc1F 263625226 XWGPJEFCISSVNC-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1F 275860 SJMAGSYECUNCCG-LBPRGKRZSA-N 248.257 2.043 30 50 BEEA N#Cc1cnc(N)c(C#N)c1Nc1ccccc1 23549736 AWJHJUOKLQXSBR-UHFFFAOYSA-N 235.250 2.151 30 50 BEEA COC(=O)[C@H](C)[C@H](c1ccccc1)C(C#N)C#N 2025501 NMBCLOZIJOOOOB-ZWNOBZJWSA-N 242.278 2.243 30 50 BEEA Cc1ccc(NC(=O)CSCC#N)cc1 2332609 NFWVZDLIBRAWKZ-UHFFFAOYSA-N 220.297 2.190 30 50 BEEA CC(=O)/C(=N\Nc1ccccc1)N1CCCCC1 3059055 NALFAXXTLNZJAC-JQIJEIRASA-N 245.326 2.487 30 50 BEEA N#Cc1cc(Br)c2nc[nH]c2c1 95215349 MNRCWAVJRZLRRE-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA in-vitro C[C@H](CC#N)NCCC(=O)Nc1cccc(F)c1 585116393 TXRBZUCEBLIPBP-SNVBAGLBSA-N 249.289 2.046 30 50 BEEA CCC(C)(CC)CN=C1N[C@@H](C)[C@@H](C)N1 1776004731 VXVYLVLAPCJFLD-AOOOYVTPSA-N 211.353 2.139 30 50 BEEA C[C@@]1(CNc2cc[nH]c(=N)c2C#N)C[C@@H]2C[C@@H]2C1 2325775446 LZYJNTSNUOPLCP-MSRIBSCDSA-N 242.326 2.214 30 50 BEEA C=C(C)CNC(=S)Nc1nccs1 4006592 WCSDWBTXAQNKEM-UHFFFAOYSA-N 213.331 2.006 30 50 BEEA O=C(O)/C=C/C(F)(C(F)(F)F)C(F)(F)F 4716366 PRHNILJSRYVRAY-OWOJBTEDSA-N 240.074 2.460 30 50 BEEA in-vitro C=C[C@H](C)OC(=O)c1cccc2cn[nH]c12 187514233 UYHUQNMGONLVJO-QMMMGPOBSA-N 216.240 2.294 30 50 BEEA CCOC(=O)c1cc(C#N)ccc1Cl 222945060 JBBVYJZIZSKVMK-UHFFFAOYSA-N 209.632 2.388 30 50 BEEA CC(C)(C#N)CC(=O)N[C@@H]1CCCC[C@H]1F 335481398 RHFHMZUYCBYHOX-NXEZZACHSA-N 226.295 2.323 30 50 BEEA C[C@@H]1CC[C@@H]2CNC(=NC[C@@H]3CC[C@H]4C[C@H]43)N2C1 2325864156 HWUKZTUBRURGRT-MBJXGIAVSA-N 247.386 2.092 30 50 BEEA N#Cc1ccc2ncc(/C=C/c3ccncn3)n2c1 157334820 ATQZTARFZTZDPW-NSCUHMNNSA-N 247.261 2.166 30 50 BEEA N=C(S)N/N=C/c1ccc(Cl)cc1 11536040 FABQYDLGFZXBIK-VZUCSPMQSA-N 213.693 2.128 30 50 BEEA N#C[C@H](CC(=O)O)c1ccc(Cl)cc1 34573366 HFQBTRVHQUSNRH-QMMMGPOBSA-N 209.632 2.422 30 50 BEEA C[C@@H](O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169806776 XYJVUQXMTOMREX-SNVBAGLBSA-N 248.131 2.039 30 50 BEEA in-vitro C=CCNC(=S)N/N=C1\CC[C@H](CC)C1 222155098 IBUDMPBGQQBFPG-CVZWZAMJSA-N 225.361 2.203 30 50 BEEA ON=C1/C(=C/c2ccco2)N2CCC1CC2 252460539 GDVIGVSHAWGESR-QGBMQYPJSA-N 218.256 2.176 30 50 BEEA CC[C@](C)(c1ccc(C#N)cc1)[N+](=O)[O-] 2141676 VLLWAXJWBUWVEG-LLVKDONJSA-N 204.229 2.460 30 50 BEEA N#Cc1cccc(Br)c1F 4290341 AMKVZJOQZLIOSL-UHFFFAOYSA-N 200.010 2.460 30 50 BEEA in-vitro C=CCSc1nc(O)c([C@@H](C)CC)c(=O)[nH]1 5072921 GXDKBCOVHQCZAF-ZETCQYMHSA-N 240.328 2.267 30 50 BEEA Cc1c(C(=O)N2CCCCC2)sc(N)c1C#N 53020 QSJXXHXNTUWPBL-UHFFFAOYSA-N 249.339 2.137 30 50 BEEA C#CCn1c(=N)sc2cc(Cl)ccc21 3880622 BGRGWNICRHNBCI-UHFFFAOYSA-N 222.700 2.469 30 50 BEEA CCc1cc(/C=N/CC(=O)O)c(S)s1 4950807 BTNZYUDNZLZTTF-ONNFQVAWSA-N 229.326 2.103 30 50 BEEA N#Cc1ncn(C[C@@H]2C[C@H]3CC[C@H]2C3)c1C#N 252759884 CCQCHFZCWFTCQZ-DCAQKATOSA-N 226.283 2.063 30 50 BEEA Cc1nn(C)c(C)c1[C@H]1CCCN1[C@H](C)CC#N 247441804 ZZXRSXYBAWOIAP-ZWNOBZJWSA-N 246.358 2.476 30 50 BEEA C[C@@H]1N=C(O)CC[C@@H]1/N=C(/O)[C@@H]1C[C@@H]1C1CC1 328689534 DAQVVCWPQNNJDC-IANFPDNMSA-N 236.315 2.496 30 50 BEEA C=CCCCNC(=O)c1ccc(F)c(C#N)c1 341665734 CANRLRPXEDFDQV-UHFFFAOYSA-N 232.258 2.393 30 50 BEEA COC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1 97944230 WFLLLIXHIJPUCA-JYRVWZFOSA-N 247.081 2.477 30 50 BEEA C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13CC=C(C)[C@H]23 2114142 UVJYAKBJSGRTHA-CUZKYEQNSA-N 246.306 2.372 30 50 BEEA biogenic,in-vitro CC1(C)OB(C2=COCCC2)OC1(C)C 169747481 UQPQMEFVQNERGS-UHFFFAOYSA-N 210.082 2.312 30 50 BEEA N#CCc1ncc(C(F)(F)F)cc1F 238583890 MQKYWDWJEGLRCX-UHFFFAOYSA-N 204.126 2.306 30 50 BEEA CC[C@H](CC#N)NCc1c(C)nn(CC)c1C 273851592 JZGDNZZNPWAGOE-GFCCVEGCSA-N 234.347 2.302 30 50 BEEA O/N=C(\C=N\O)C12CC3CC(CC(C3)C1)C2 300547 TUUCAJADFMMEHE-FYCHQBGDSA-N 222.288 2.493 30 50 BEEA C[C@@](O)(C#CCO)c1ccc2ccccc2c1 4012467 YZABDDKNDUSWIQ-OAHLLOKOSA-N 226.275 2.043 30 50 BEEA C=C(C)[C@](C)(C#CCN(CC)CC)OC(C)=O 4535442 ZVUXJZWAZWQKCN-AWEZNQCLSA-N 237.343 2.230 30 50 BEEA C=CCNC(=S)Nc1ccc2nccnc2c1 5050827 FNKQIEMBOWHONC-UHFFFAOYSA-N 244.323 2.102 30 50 BEEA COc1ccccc1/N=C1\NCCS1 9317726 HQLPFLWZCBBQAC-UHFFFAOYSA-N 208.286 2.019 30 50 BEEA in-vitro Cc1cc(C=NO)c(C)n1-c1ccncc1 252428463 GKDAFYOBVMSVCO-UHFFFAOYSA-N 215.256 2.297 30 50 BEEA N#Cc1cc(Cl)ccc1Cn1ccnc1 335726140 MJLLRUIAWUZIHW-UHFFFAOYSA-N 217.659 2.456 30 50 BEEA COC1(OC)CC2(CCC(C=O)CC2)C1 1857786699 ZBFUJUYHYGLKIB-UHFFFAOYSA-N 212.289 2.145 30 50 BEEA c1cc(OC[C@@H]2CO2)cc(OC2CC2)c1 1875378617 HVNVPJHTVLVVEX-GFCCVEGCSA-N 206.241 2.005 30 50 BEEA Fc1ccc2ncc(OC[C@@H]3CO3)cc2c1 1875379653 SSINVAIPALIFFW-LLVKDONJSA-N 219.215 2.152 30 50 BEEA N#CCc1cccc(OC[C@@H]2C[N@]2C2CCC2)c1 1875381064 IXSBDQXNFPQGDR-WMLDXEAASA-N 242.322 2.368 30 50 BEEA Cc1c(C#N)c(N)n(Cc2ccccn2)c1C 6659441 UCTKGJRWJUYXGZ-UHFFFAOYSA-N 226.283 2.002 30 50 BEEA C[C@H](C[C@H]1CCCO1)/N=C(/O)c1cccnc1 330417370 BNXRDXZYWSLCSY-ZYHUDNBSSA-N 234.299 2.344 30 50 BEEA CC1(C)CC(=O)C=C(N[C@H]2CCC[C@H](O)C2)C1 5285220 RHFDFFOLOOSRIS-JQWIXIFHSA-N 237.343 2.153 30 50 BEEA O=N[C@H]1C2(CCCC2)C(=O)N(O)[C@]12C=CCC2 71779105 BKRKPLIAXGBUMK-CABZTGNLSA-N 236.271 2.002 30 50 BEEA N#Cc1ncccc1-c1ccc(CO)cc1 95495521 KOZHHPNPJLOFKM-UHFFFAOYSA-N 210.236 2.113 30 50 BEEA C[C@@H](N)C1CCN(Cc2ccc(C#N)cc2)CC1 110644787 ANBGPTQTJRIOMU-GFCCVEGCSA-N 243.354 2.117 30 50 BEEA C#C[C@H](C)/N=C(\N)Nc1ccc(C)c(C)c1 187048683 RFSMQDDWXQFOCS-NSHDSACASA-N 215.300 2.052 30 50 BEEA CC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1 762953 LNEORDPBXILARP-LBPRGKRZSA-N 246.335 2.068 30 50 BEEA N#Cc1cc([N+](=O)[O-])c(Cl)cc1F 116941738 ZDHOTDZFFZOKPK-UHFFFAOYSA-N 200.556 2.259 30 50 BEEA in-vitro CC1(C)OB(c2cnc3ccoc3c2)OC1(C)C 169794209 GSSJAXUDJLCMNO-UHFFFAOYSA-N 245.087 2.127 30 50 BEEA in-vitro CC(=O)Oc1cccc2ccc(C#N)nc12 194591 QNZKJCRVTIEPIG-UHFFFAOYSA-N 212.208 2.032 30 50 BEEA CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccccc1 1886491 ZJTYRNPLVNMVPQ-LBPRGKRZSA-N 249.310 2.321 30 50 BEEA in-vitro N#Cc1cc(F)c(O)c(Br)c1 142237851 NFKJFNKASNIOKU-UHFFFAOYSA-N 216.009 2.165 30 50 BEEA in-vitro CC(C)n1cccc1C(=O)N1CCC[C@@H](C#N)C1 252483940 FLEFWGHCOGWUNR-LBPRGKRZSA-N 245.326 2.445 30 50 BEEA N#Cc1ccncc1N[C@H]1CC[C@H](F)C1 335887073 XZAXRZRPXAZUBA-UWVGGRQHSA-N 205.236 2.256 30 50 BEEA Cc1ccc2c(OC[C@H]3CO3)cccc2n1 1875379249 OYPNEXXZSQPDRO-SNVBAGLBSA-N 215.252 2.321 30 50 BEEA Cc1ccc(C(=O)N(C)CCC#N)cc1C 2862294 OLKAYEPTVDKWKX-UHFFFAOYSA-N 216.284 2.289 30 50 BEEA O=C(C[n+]1ccccn1)c1cccc2ccccc12 6342418 HEHIDACGXTUOSE-UHFFFAOYSA-N 249.293 2.405 30 50 BEEA N#Cc1ccc(Br)cc1C(=O)O 85210652 HELBBGLIOALLAF-UHFFFAOYSA-N 226.029 2.019 30 50 BEEA in-vitro C=C/C(O)=N/C[C@H](c1ccsc1)N(C)C 328598354 LSHKMQOKPXXMFF-SNVBAGLBSA-N 224.329 2.493 30 50 BEEA C=CCn1c(-c2ccccc2O)n[nH]c1=S 559328 KZAQFAGWXZOUIA-UHFFFAOYSA-N 233.296 2.499 30 50 BEEA C=CCNC(=O)c1cc([N+](=O)[O-])ccc1Cl 3274154 RFKNCPWHSGJPIO-UHFFFAOYSA-N 240.646 2.164 30 50 BEEA N#Cc1ccc2[nH]c(-c3ccccn3)nc2c1 13679493 JOPNJLSDCGCEFK-UHFFFAOYSA-N 220.235 2.497 30 50 BEEA in-vitro CCOC(=O)c1ccc2c(C#N)c[nH]c2c1 206689513 JGCGSNSNCOYMCI-UHFFFAOYSA-N 214.224 2.216 30 50 BEEA N#Cc1cnc(N[C@H]2CCSC2)c(F)c1 334190601 HXZQIKIBBNHXCU-QMMMGPOBSA-N 223.276 2.010 30 50 BEEA C=C1[C@@H]2C[C@@H]2[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@]12O 1772820352 MNZAZBZFTZVHPR-NDMCHQMPSA-N 244.290 2.091 30 50 BEEA C=C(C)Cn1c(CO)nc2ccccc21 210197 OEGXAHDWNBSUMQ-UHFFFAOYSA-N 202.257 2.105 30 50 BEEA O=C1c2ccccc2N[C@H](c2ccncc2)N1O 374719 FBSNLCYNLARRIL-LBPRGKRZSA-N 241.250 2.037 30 50 BEEA Cc1cc(C=C2C(=O)C=CC2=O)cc(C)c1O 35212842 YHWRISYBKMXSGJ-UHFFFAOYSA-N 228.247 2.100 30 50 BEEA in-vitro N#Cc1ccc2[nH]cc(Br)c(=O)c2c1 80685448 GLZWKDYMBRFFDV-UHFFFAOYSA-N 249.067 2.162 30 50 BEEA C=CCN/C(S)=N/c1cccc(C(=O)O)c1 1999300 MYBKTPCYKBHNTE-UHFFFAOYSA-N 236.296 2.078 30 50 BEEA C#CCOCCNC1CCCCCCC1 170076359 LLRCXAKFSAIYSS-UHFFFAOYSA-N 209.333 2.339 30 50 BEEA CC(C)C[C@H]1CN(c2cc(C#N)ccn2)CCO1 670473278 ABYMLWLYLFSTDR-ZDUSSCGKSA-N 245.326 2.205 30 50 BEEA CC(C)(C)OC(=O)N1CCC[C@H](CC=O)C1 2576137 IOZGGOSCHPGERX-SNVBAGLBSA-N 227.304 2.223 30 50 BEEA in-vitro CCCOc1c(/C=N/O)cccc1OC 100011032 QQUVUUIKEFIANU-XYOKQWHBSA-N 209.245 2.292 30 50 BEEA in-vitro C/C(=N/O)[C@H](O)C12CC3CC(CC(C3)C1)C2 108935153 OTJIFSNBSBRSHF-VKOJRUPGSA-N 223.316 2.414 30 50 BEEA C=C(C)C[C@@H](C)C(=O)Nc1cnc2nccn2c1 585127855 LFKJLMIWNQBEOY-SNVBAGLBSA-N 244.298 2.270 30 50 BEEA COc1ccc(CNc2oc(C)nc2C#N)cc1 71080 RYLIHFOWBWMVHD-UHFFFAOYSA-N 243.266 2.475 30 50 BEEA CSc1nc2c(cc1C#N)C(=O)CCC2 4860222 XINVZSLYRJDJCC-UHFFFAOYSA-N 218.281 2.194 30 50 BEEA CCCCCCN=C1N[C@H]2CCC[C@@H]2N1 1875280706 YMTGWZQVMAOCOX-QWRGUYRKSA-N 209.337 2.037 30 50 BEEA COc1cccc2cc(OC[C@H]3CO3)cnc12 1875378564 GJXHLRBTKXCELO-NSHDSACASA-N 231.251 2.021 30 50 BEEA C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F 4348153 RBPHBIMHZSTIDT-REOHCLBHSA-N 214.080 2.200 30 50 BEEA in-vitro N#Cc1ccc(C#N)c2cc(C=O)ccc12 43214924 QOSHEPYLPFHRKB-UHFFFAOYSA-N 206.204 2.396 30 50 BEEA N#Cc1cc(F)cc(C(=O)O)c1Br 263622734 AJZYMVMFDDVQNC-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA C=C/C(O)=N/[C@@H](c1cnn(C)c1)C(F)(F)F 328597162 FBPIFNWKZNFJBV-QMMMGPOBSA-N 233.193 2.166 30 50 BEEA c1ccc2ncc(OC[C@H]3CO3)cc2c1 1875390120 IBGCULLVISDIHY-NSHDSACASA-N 201.225 2.012 30 50 BEEA C=C1N2CCC(CC2)[C@]1(O)c1ccc(C)cc1 192643 LAKWJOKCQGLUKQ-OAHLLOKOSA-N 229.323 2.422 30 50 BEEA C[C@@H](C#N)NC(=O)[C@H](c1ccccc1)C1CC1 128773463 KJKIMFFSDXKTNG-GXFFZTMASA-N 228.295 2.208 30 50 BEEA N#Cc1cc(C(=O)O)c(F)cc1Br 263624916 VDKCMWRRZALHSJ-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA CCc1nc(CC/N=C(/O)C2[C@@H]3CCC[C@@H]23)no1 330088275 UNWICACIPODKLT-RKDXNWHRSA-N 249.314 2.177 30 50 BEEA O/N=C/c1cc2ncc(Br)cc2o1 35270602 UZOITHUMKJACJG-NYYWCZLTSA-N 241.044 2.398 30 50 BEEA N#CC1(C#N)[C@H]2CC=CC=C[C@@H](C2)C1(C#N)C#N 104282316 ADDGMFWYLLYBEM-RYUDHWBXSA-N 234.262 2.206 30 50 BEEA CCN1CC=C(B2OC(C)(C)C(C)(C)O2)CC1 198024821 FWEAXLMLFSWZEI-UHFFFAOYSA-N 237.152 2.270 30 50 BEEA CC[C@@H](/N=C(/O)c1cccnc1O)C(F)F 331314379 INJRJDVNIPMGPQ-SSDOTTSWSA-N 230.214 2.136 30 50 BEEA C=C[C@H]1CCN(C(=O)c2cccc(C(=O)O)c2)C1 426430707 KPYIEOMJTVDIAG-JTQLQIEISA-N 245.278 2.033 30 50 BEEA Cc1cccc2sc(N(N)CCC#N)nc12 14007722 XVPISEGGGXAGJC-UHFFFAOYSA-N 232.312 2.199 30 50 BEEA O=C1C=CN(C(=O)OCc2ccccc2)CC1 26897408 OAKHYPNVCUHASC-UHFFFAOYSA-N 231.251 2.112 30 50 BEEA in-vitro CC#CCSc1nc(C)c(C)n1CCOC 123935590 FZKSEYUXUQXDBC-UHFFFAOYSA-N 238.356 2.262 30 50 BEEA C[C@]1(Cc2ccccc2)CCCN1C(=O)[C@H]1CO1 1875372645 KCWDOMXYGLVBBE-UKRRQHHQSA-N 245.322 2.009 30 50 BEEA Cc1cccc(C)c1NC(=O)C[n+]1ccccc1 2634425 UHWXEHREDNUDIT-UHFFFAOYSA-O 241.314 2.230 30 50 BEEA N#C[C@@H](N)Cc1ccc(Cl)cc1Cl 144766145 FXVJGBOPURMEHC-QMMMGPOBSA-N 215.083 2.387 30 50 BEEA N#Cc1cncc(-c2ccc(O)c(C#N)c2)c1 156859705 IVUSNHCHVHSFEG-UHFFFAOYSA-N 221.219 2.198 30 50 BEEA C=C(C)CN[C@H](C)c1ccc(-n2cncn2)cc1 181515529 BJXIOTGJQMMGGK-GFCCVEGCSA-N 242.326 2.494 30 50 BEEA COc1cc(Cl)ccc1NC(=O)CC#N 34797476 UDRCSFUSFMZOQN-UHFFFAOYSA-N 224.647 2.201 30 50 BEEA OC(C[C@H]1CCOC1)=Nc1nccs1 329775041 IYQJQKUMFHLWEE-SSDOTTSWSA-N 212.274 2.158 30 50 BEEA CCOC(=O)[C@@H](C)c1ccc(C#N)cc1 396984 VVBLKZFNBGEISD-VIFPVBQESA-N 203.241 2.225 30 50 BEEA Cc1cncc(Oc2ccc(C#N)cc2)n1 675050639 NOVGVEZLEUMVKJ-UHFFFAOYSA-N 211.224 2.449 30 50 BEEA Clc1ccc(/C=N/n2cnnc2)cc1Cl 255919 MAISIODNGDCTGR-LNKIKWGQSA-N 241.081 2.467 30 50 BEEA C#CCCOC(=O)Nc1cc(OC)ccc1OC 3091480 PFGANWSFMOQOLR-UHFFFAOYSA-N 249.266 2.276 30 50 BEEA N#Cc1cc(F)cc(Br)c1O 59788129 GIXOWHHWTQZRST-UHFFFAOYSA-N 216.009 2.165 30 50 BEEA in-vitro CC(C)(C)c1cc(-c2c[nH]cn2)c(C#N)c(N)n1 71714859 SPJUYKBVVRAOKK-UHFFFAOYSA-N 241.298 2.223 30 50 BEEA CC1(C)CCCC2=C1C[C@@H]1C(=O)N(O)C(=O)[C@@H]1C2 100479810 VCZDSIYBQKXBQV-ZJUUUORDSA-N 249.310 2.277 30 50 BEEA N#CC1(NC(=O)C[C@@H]2C=CCC2)CCCC1 122028576 NVJDMFQJNANELK-LLVKDONJSA-N 218.300 2.295 30 50 BEEA C[C@H](C#N)NC(=O)[C@@H](c1ccccc1)C1CC1 128773212 KJKIMFFSDXKTNG-MFKMUULPSA-N 228.295 2.208 30 50 BEEA C=C(C)CNCc1ccc(NC(C)=O)cc1 145284231 DQLDDATWIYZVNF-UHFFFAOYSA-N 218.300 2.311 30 50 BEEA C[C@@H]1O[C@@H]1COc1ccc(-n2cccn2)cc1 1875326072 ZDXLNCFYBZTXAD-GXFFZTMASA-N 230.267 2.038 30 50 BEEA C=CCSc1nnc(-c2ccncc2)o1 1902280 WOCGNTOGQKEMSJ-UHFFFAOYSA-N 219.269 2.410 30 50 BEEA CC(C)(C)OC(=O)N1CCCC[C@H]1C#N 2559744 LKAJZBMOVZIKHA-VIFPVBQESA-N 210.277 2.300 30 50 BEEA in-vitro C=CCNC(=O)c1ccc(Cl)cc1F 32768082 BQSGGBHNCBCKLM-UHFFFAOYSA-N 213.639 2.395 30 50 BEEA C=CCN1C(=O)CS/C1=N/c1ccc(O)cc1 61704720 VTRUQDDSWNCNSP-OUKQBFOZSA-N 248.307 2.141 30 50 BEEA N#Cc1n[nH]cc1-c1ccc(-n2cccn2)cc1 67880557 AEAAPPUGHXXHEC-UHFFFAOYSA-N 235.250 2.134 30 50 BEEA CC(C)OC1=C(c2ccccc2)C(=O)[C@]1(C)O 252510866 ZQECSUHHNNTYPF-AWEZNQCLSA-N 232.279 2.156 30 50 BEEA CC(C)(C)OC(=O)Nc1cc(F)cnc1C#N 261508456 SPZJEYMVDQOJPV-UHFFFAOYSA-N 237.234 2.439 30 50 BEEA N#Cc1cc(F)c(Br)cc1C(=O)O 263623149 FDEFEKZSYJHTAU-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA CSc1nn(-c2ccccc2)c(N)c1C#N 161377 IIOQJYJHSDCILE-UHFFFAOYSA-N 230.296 2.048 30 50 BEEA in-vitro O=C1/C(=C/c2cccs2)N2CCC1CC2 33289548 NZBSBCCCGCUASD-FLIBITNWSA-N 219.309 2.384 30 50 BEEA C=C(C)C(=O)OCCNC1CCCCC1 113535056 XZGBFIIYIIVECC-UHFFFAOYSA-N 211.305 2.028 30 50 BEEA CC#C[C@@H](CC(=O)OCC)c1ccc(O)cc1 116598123 IHSMNXDTRPKCCG-LBPRGKRZSA-N 232.279 2.452 30 50 BEEA in-vitro C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1C=O 224534255 PLVBIBPBUCVLHC-VHSXEESVSA-N 227.304 2.078 30 50 BEEA in-vitro Cn1c([C@@H](C#N)C(=O)C2CC2)nc2ccccc21 122633258 HDPLAUGMGTYTKK-JTQLQIEISA-N 239.278 2.160 30 50 BEEA CN1CCC(=CB2OC(C)(C)C(C)(C)O2)CC1 307680781 VKYLUGWJDPJEAV-UHFFFAOYSA-N 237.152 2.270 30 50 BEEA CCOC(=O)COc1ccc(Cl)cc1C#N 380838 NIQJRKMUBUSDIK-UHFFFAOYSA-N 239.658 2.154 30 50 BEEA Cc1cc(C)c[n+](CC(=O)c2ccccc2)c1 2842466 AVKBLWDAIRGOHC-UHFFFAOYSA-N 226.299 2.474 30 50 BEEA N#CCc1cc(Cl)cc2c1OCOC2 4070525 BJSKUYVNXKTSLB-UHFFFAOYSA-N 209.632 2.273 30 50 BEEA O=CCc1cccc(Br)c1F 117305815 OUCMUFJAYFIFFD-UHFFFAOYSA-N 217.037 2.330 30 50 BEEA N#CCCCN[C@@H](CO)c1ccc(Cl)cc1 195557835 SWCFMKDBEQJEOQ-LBPRGKRZSA-N 238.718 2.267 30 50 BEEA CC1(C)OB(c2cccc3ncoc23)OC1(C)C 206177081 MJDSPMWXACIOLG-UHFFFAOYSA-N 245.087 2.127 30 50 BEEA C[C@@H]1CC2(CCC2)CN1C(=O)C(C)(C)C#N 225460282 HLCXGLGGWOMFKW-SNVBAGLBSA-N 220.316 2.327 30 50 BEEA N#Cc1ccc(C(=O)O)c(Br)c1F 306572711 HTQOIANNGJNKDU-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA NC(=O)c1csc(C#CCC2CCCC2)n1 1506405124 VBICDXKQNVIOHW-UHFFFAOYSA-N 234.324 2.174 30 50 BEEA COC(=O)c1sc(C#N)cc1Cl 1857780979 ALMJCKIDHUUORS-UHFFFAOYSA-N 201.634 2.060 30 50 BEEA N/C(=N\OC(=O)C1CCCCC1)c1ccccc1 4170125 LZQJFTSCAPTSMQ-UHFFFAOYSA-N 246.310 2.430 30 50 BEEA C#Cc1ccc(CNCc2c(C)n[nH]c2C)cc1 585084419 UYKWEBAPRSQVNY-UHFFFAOYSA-N 239.322 2.298 30 50 BEEA C=CCc1cc(C)ccc1OCCNC[C@H](C)O 2880277 NZFZXSSPIYVVQY-ZDUSSCGKSA-N 249.354 2.073 30 50 BEEA O/C(=N/CC1(C2CC2)CC1)c1csc(O)n1 329908238 LNZKLWCCKFIMKY-UHFFFAOYSA-N 238.312 2.344 30 50 BEEA COc1cc(OC[C@H]2CO2)cc(C(F)(F)F)c1 1875379476 REYKMUQGVDZUKP-JTQLQIEISA-N 248.200 2.492 30 50 BEEA C=CCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1 2086328 OVVNRBINDGOVFI-UHFFFAOYSA-N 240.646 2.164 30 50 BEEA N#Cc1cc(F)cc(I)c1 2528699 FCJNITIJYWQFCM-UHFFFAOYSA-N 247.010 2.302 30 50 BEEA in-vitro COc1ccc2c(c1OC)CCC[C@@H]1O[C@H]21 3053558 DOYQWYWQXJKBRW-WCQYABFASA-N 220.268 2.480 30 50 BEEA CN/C(=C\C(=O)c1ccccc1O)C(F)(F)F 4395160 OZKZTGJQNBKJBX-POHAHGRESA-N 245.200 2.241 30 50 BEEA N#CCc1nc(-c2ccncc2)cs1 19518398 LIIDMCZQVRSSQE-UHFFFAOYSA-N 201.254 2.271 30 50 BEEA in-vitro O/N=C/c1cc2cc(Br)cnc2o1 100002439 PRLFFGKBMRXZSH-NYYWCZLTSA-N 241.044 2.398 30 50 BEEA in-vitro Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C#N 169809900 RZPPFPOPEODHDK-UHFFFAOYSA-N 243.115 2.166 30 50 BEEA CC#CC(=O)Nc1ccc(O)c(COC(C)C)c1 292572977 FZHTYNOWRIKMKX-UHFFFAOYSA-N 247.294 2.279 30 50 BEEA C[C@@H]1[C@@H](NC(=O)CC#N)C[C@H]1c1ccccc1 368921073 MXDDQSZWBBVOHP-UHTWSYAYSA-N 228.295 2.208 30 50 BEEA C=CCNC(=S)Nc1cccc2[nH]ncc12 4002541 LNHCUHXUEFPOPO-UHFFFAOYSA-N 232.312 2.035 30 50 BEEA C=CCNC(=O)CSc1ccc(C)cc1 4983133 XTLSVRDYYMNBOU-UHFFFAOYSA-N 221.325 2.389 30 50 BEEA N#Cc1cc(Br)cc2[nH]ncc12 14984985 ILGPSFSWRANYDT-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA in-vitro Cc1ccc(-c2nc(C#N)c(C#N)[nH]2)cc1 72284459 BMTQOJUWHGWRPD-UHFFFAOYSA-N 208.224 2.128 30 50 BEEA C#CCN(Cc1ccc(C)cc1)C(=O)C=C 1875367342 DPMBKKGRQQTSMH-UHFFFAOYSA-N 213.280 2.143 30 50 BEEA C[C@@]12CC3CC(C(=O)NO)(C1)C[C@](C)(C3)C2 12410070 HNCADPIUVJAZJR-QGVZIFMBSA-N 223.316 2.488 30 50 BEEA CCOC(=O)CNc1ccc(Cl)c(C#N)c1 127514891 CUUYGSIEWZSBMU-UHFFFAOYSA-N 238.674 2.187 30 50 BEEA CCOC(=O)Cn1ccc2ccc(C#N)cc21 233695326 WSKJKLMODIFABH-UHFFFAOYSA-N 228.251 2.076 30 50 BEEA in-vitro C=C/C(O)=N/[C@H](C)C(=O)N1CCc2ccccc21 328598576 NIWFIQDJHZQZRP-SNVBAGLBSA-N 244.294 2.107 30 50 BEEA Cc1ccc(C(=O)C[n+]2ccccc2C)cc1 1598307 DJDLHULRSHAZHU-UHFFFAOYSA-N 226.299 2.474 30 50 BEEA N#CC(=O)Nc1cccc(Cl)c1Cl 101018545 ITNPASMHFGZSNH-UHFFFAOYSA-N 215.039 2.455 30 50 BEEA N#Cc1c(N)cc(Br)cc1F 146420612 MIQCEWVIFALFRN-UHFFFAOYSA-N 215.025 2.042 30 50 BEEA in-vitro CC1=C(C)CN(c2ccc(C#N)cn2)CC1 280664649 BJWXGMAUTHPFOE-UHFFFAOYSA-N 213.284 2.500 30 50 BEEA CCCCCCCC(=O)NCc1cnc(O)[nH]1 379846829 FYBNKDWIYYNNQF-UHFFFAOYSA-N 239.319 2.092 30 50 BEEA CCC#CCN(C)Cc1cnc2ccccc2n1 670452384 SPCGGPUTALQJML-UHFFFAOYSA-N 239.322 2.475 30 50 BEEA CN[C@H](C#N)CCc1ccccc1Cl 1857800477 FYGODPJHDHUJAS-JTQLQIEISA-N 208.692 2.384 30 50 BEEA N#Cc1cccc(F)c1I 26893825 LOHHYNZRGUOISS-UHFFFAOYSA-N 247.010 2.302 30 50 BEEA in-vitro Cc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1 169794291 HHWOQSZBVGPYMH-UHFFFAOYSA-N 236.095 2.433 30 50 BEEA in-vitro CCN(CC#N)C(=O)c1cc(C)c(OC)c(C)c1 271337358 BDJOAJASVSOHPY-UHFFFAOYSA-N 246.310 2.298 30 50 BEEA C=C(C)C[C@@H](C)C(=O)Nc1nc(CC)no1 295602707 NBDANOGBCMQCAK-MRVPVSSYSA-N 223.276 2.173 30 50 BEEA N#CCc1ncc(C(F)(F)F)cc1[N+](=O)[O-] 309246909 OBXSJIDLSGQHAX-UHFFFAOYSA-N 231.133 2.075 30 50 BEEA CNC(=S)N/N=C(\C)[C@@H]1C[C@H]1c1ccccc1 585145960 MPFAMRZYBGTGLZ-GYBNWTSNSA-N 247.367 2.260 30 50 BEEA CCOc1ccc(/C=N/n2c(C)nnc2C)cc1 228405 FJQDTQPQJYLNQI-NTEUORMPSA-N 244.298 2.176 30 50 BEEA CC(C)(C)OC(=O)N1CCC(F)(F)[C@H](C#N)C1 259591691 FCAVORRRQKNJCF-MRVPVSSYSA-N 246.257 2.402 30 50 BEEA CCN(CC)/C(=N/c1ccccc1)n1cncn1 4769690 KMWFEGMDWYINBT-SSZFMOIBSA-N 243.314 2.156 30 50 BEEA CC1(C)CC(=O)C(=CNCc2ccco2)C(=O)C1 100244676 QGBXLDPKTAZXQC-UHFFFAOYSA-N 247.294 2.211 30 50 BEEA N#Cc1csc(CNc2ncccn2)c1 195573305 XFSFTUDBYVERDR-UHFFFAOYSA-N 216.269 2.022 30 50 BEEA N#Cc1ccc(N2CCC(CF)CC2)cn1 294874349 BJLWQHOQSYYGQD-UHFFFAOYSA-N 219.263 2.139 30 50 BEEA C[C@]1(O)CCCC[C@H]1[C@@H]1CCCN1CCC#N 346711008 XODQRVSHNJIQCG-IHRRRGAJSA-N 236.359 2.306 30 50 BEEA N#Cc1sccc1-c1ccc(C=O)nc1 725246409 ZOQXVOUEZMDEBT-UHFFFAOYSA-N 214.249 2.494 30 50 BEEA CC(C)[C@@H]1CN(C)/C(=N/Cc2ccccc2)N1 1775997739 KQEQVYQKLASRMR-ZDUSSCGKSA-N 231.343 2.102 30 50 BEEA N#C[C@H](C(=O)NCc1ccco1)c1ccccc1 555266 RCSSKDTZNFQGSZ-ZDUSSCGKSA-N 240.262 2.203 30 50 BEEA Cc1cc[n+](CC(=O)c2cccs2)cc1 1669517 LWZSTTITTMHEHP-UHFFFAOYSA-N 218.301 2.227 30 50 BEEA N#C[C@H](c1ccccn1)N1CCCCC1 19933926 XTQISXHFCNVLNJ-GFCCVEGCSA-N 201.273 2.132 30 50 BEEA N#CC1(c2ccc(Br)cn2)CC1 40456560 GGRMZTUSQIMIPA-UHFFFAOYSA-N 223.073 2.399 30 50 BEEA in-vitro CCCCCO/N=C(\C)c1cnn(C)c1 159643500 WBXXJEAPKNDFNO-JLHYYAGUSA-N 209.293 2.351 30 50 BEEA CC#CC(=O)N(C)[C@H](C)c1ccccc1OC 1875366936 ZMUVXPJHEZUPGA-LLVKDONJSA-N 231.295 2.238 30 50 BEEA O[C@@H](C#CC1(O)CCCCC1)c1cccs1 48331 QPSXUECIUHTIRP-NSHDSACASA-N 236.336 2.480 30 50 BEEA N#Cc1ccccc1CSc1nnc(N)s1 124387 QZNBPFNKLDTMFN-UHFFFAOYSA-N 248.336 2.284 30 50 BEEA CCSc1snc(OC)c1C#N 1432652 HKHDACZQGURKGN-UHFFFAOYSA-N 200.288 2.135 30 50 BEEA C=CCOC(=O)Nc1cccc([N+](=O)[O-])c1 2164784 PPBQZLUOSZEAOD-UHFFFAOYSA-N 222.200 2.329 30 50 BEEA C#C[C@@](O)(c1ccccc1)C(F)(F)F 2569274 WWIJKFJKIOQDKI-SECBINFHSA-N 200.159 2.070 30 50 BEEA C=CCn1nnnc1NCc1ccc(Cl)cc1 4942999 HIJDTOHATVJUHC-UHFFFAOYSA-N 249.705 2.125 30 50 BEEA COc1ccc(C)cc1[C@@]1(C)O[C@@H]1C#N 306377834 MEMNUWAZAARTDC-VXGBXAGGSA-N 203.241 2.141 30 50 BEEA CC[C@@H](CC(F)(F)F)/N=C(/O)c1cn[nH]c1 330864753 NMLUDKRKARXSNN-ZETCQYMHSA-N 235.209 2.445 30 50 BEEA N#CCc1ccccc1I 157004 FPSGTRJUQLYLHE-UHFFFAOYSA-N 243.047 2.357 30 50 BEEA in-vitro CCCCOS(=O)(=O)c1ccccc1 1666650 NIKBCKTWWPVAIC-UHFFFAOYSA-N 214.286 2.192 30 50 BEEA in-vitro C[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]1C 292940293 HSBIDQSXWNRDAQ-WDEREUQCSA-N 200.285 2.398 30 50 BEEA C=CCNC(=O)c1cccc(Br)c1 2472168 FKQIRPAJTGEQMC-UHFFFAOYSA-N 240.100 2.365 30 50 BEEA COc1ccc2c(c1OC)CCC[C@H]1O[C@H]21 3053555 DOYQWYWQXJKBRW-DGCLKSJQSA-N 220.268 2.480 30 50 BEEA O/N=C1\CCCc2c1nc(-c1ccccc1)n2O 13464230 FOTAKYZZXWKROI-XNTDXEJSSA-N 243.266 2.302 30 50 BEEA Cc1cccc([C@@H]2CC(=O)C=C(N)C2)c1 22126759 IXDWSPSKPFZFJL-NSHDSACASA-N 201.269 2.284 30 50 BEEA Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169745015 GKSSEDDAXXEPCP-UHFFFAOYSA-N 218.105 2.294 30 50 BEEA in-vitro C[C@@]1(C#N)CCCN(C(=O)CCC(F)(F)F)C1 612235705 GUGQUMJUTMYAAH-JTQLQIEISA-N 248.248 2.481 30 50 BEEA C[C@H](NC1CC(C#N)C1)c1ccncc1 1875338088 NLPYZCUHSVFGFE-BMQDGWLCSA-N 201.273 2.034 30 50 BEEA O=C(O)CC1=C(c2ccc(F)cc2)CCC1=O 104558 FWUKGENQDVFUBS-UHFFFAOYSA-N 234.226 2.417 30 50 BEEA O=C(/N=C/c1ccccc1)[C@@H](O)c1ccccc1 155072 IWFFNALFMFRBQD-LUYJPIOASA-N 239.274 2.366 30 50 BEEA CC(C)(C)N(CCC#N)C(=O)c1cscn1 225556105 YDPXVPCCYGRFDV-UHFFFAOYSA-N 237.328 2.297 30 50 BEEA N#Cc1ccc(N[C@@H]2CCC[C@@H]3OCC[C@H]32)nc1 230128898 OKNXPVZRXXOSOQ-XQQFMLRXSA-N 243.310 2.323 30 50 BEEA C#C[C@@H](CCC)NC(=O)c1ccncc1Cl 233292923 JJEWHYSXJASKPX-VIFPVBQESA-N 236.702 2.267 30 50 BEEA C#CCN1CCC[C@@H]1COC(=O)[C@@H]1CC[C@@H](C)C1 776518306 UDGJFRHBXBGELK-MGPQQGTHSA-N 249.354 2.063 30 50 BEEA C=CC(=O)N[C@@H]1C[C@H]2C[C@@H](C1=C)C2(C)C 1775997717 KLBGTMFHELHXIL-OUAUKWLOSA-N 205.301 2.279 30 50 BEEA CCCCCCCCCCOC[C@@H](O)CO 2027055 SHQRLYGZJPBYGJ-ZDUSSCGKSA-N 232.364 2.497 30 50 BEEA Cc1nn2cc(C#N)c(N)nc2c1-c1ccccc1 4511212 FYCADXUNFSFYLK-UHFFFAOYSA-N 249.277 2.159 30 50 BEEA N#Cc1ccc(-c2cccc(C=O)n2)cc1 25757186 PPAQGUBYGPCPLW-UHFFFAOYSA-N 208.220 2.433 30 50 BEEA CC(C)c1ccc(C(=O)N(C)CCC#N)cn1 119335091 QEVHJADXDWTYIK-UHFFFAOYSA-N 231.299 2.191 30 50 BEEA O=C(/C=C1\NCCS1)c1ccccc1 169419176 SMFQQMZYPVDJPZ-DHZHZOJOSA-N 205.282 2.047 30 50 BEEA C/N=C(\NC)NCCC1=CCCCCC1 184812406 SJSHDZWJUBNSMZ-UHFFFAOYSA-N 209.337 2.062 30 50 BEEA COc1cc(C=NO)ccc1OC(F)F 252470073 ZBRAYHQANBMXJA-UHFFFAOYSA-N 217.171 2.105 30 50 BEEA O=C1C=Cc2cc(Br)ccc2C1=O 1670110 MXWZRRPNVLCHMY-UHFFFAOYSA-N 237.052 2.228 30 50 BEEA in-vitro C=CCOc1ccc(COC(C)=O)cc1OC 2137432 PMCRUVXPKPYGIA-UHFFFAOYSA-N 236.267 2.323 30 50 BEEA biogenic CC1(C)CCCN(C(=O)c2ccncc2)[C@@H]1C#N 278048880 VOFCZZTZYIDQSX-GFCCVEGCSA-N 243.310 2.236 30 50 BEEA C=CCOC(=O)c1cccc(C(=O)OCC=C)c1 1693277 OOORLLSLMPBSPT-UHFFFAOYSA-N 246.262 2.372 30 50 BEEA in-vitro N#CC1CCN(Cc2ccccc2)CC1 4769807 CKJUFUGVCGDYHH-UHFFFAOYSA-N 200.285 2.422 30 50 BEEA in-vitro C=CCNC(C)=C1C(=O)c2ccccc2C1=O 100574732 NSZFXOJHQAXGLD-UHFFFAOYSA-N 227.263 2.115 30 50 BEEA N#Cc1ccc(N2CCO[C@@H]3CCC[C@H]32)c(F)c1 227164003 QPOGCPQMQXVMQL-ZIAGYGMSSA-N 246.285 2.455 30 50 BEEA CCCCCOCC(=O)N(C1CC1)[C@H](C)C#N 585113707 QSBDKAGZLINMGO-LLVKDONJSA-N 238.331 2.096 30 50 BEEA C=C[C@H](OC(C)=O)c1ccc(OC(C)=O)cc1 899803 JAMQIUWGGBSIKZ-ZDUSSCGKSA-N 234.251 2.402 30 50 BEEA endogenous,in-man OCCC(F)(F)C(F)(F)C(F)(F)F 2525789 ROTSWXZIBBJEPH-UHFFFAOYSA-N 214.080 2.202 30 50 BEEA in-vitro N#Cc1cccc(-c2ccc(C(=O)O)cn2)c1 12955837 GKSSIPVARYBMTM-UHFFFAOYSA-N 224.219 2.318 30 50 BEEA COc1cc(OC)c(CS)c(OC)c1 39075859 WBBBQLNBASXWLG-UHFFFAOYSA-N 214.286 2.142 30 50 BEEA CO/C(Cl)=N\Nc1ccc(OC)cc1 4532394 AMCCZZOOFZBQKI-XFXZXTDPSA-N 214.652 2.263 30 50 BEEA N#CC1(C2CCOCC2)CCC(=O)CC1 145305897 QLTGGHOEKDEMIY-UHFFFAOYSA-N 207.273 2.066 30 50 BEEA O/C(C[C@H]1CCOC1)=N/CCc1nccs1 329834349 LCVPVFNGXFVYKJ-SECBINFHSA-N 240.328 2.069 30 50 BEEA C=CCCC1(C#N)CCN(C(=O)C=C)CC1 1875369179 XZOKLFLCAOAWSJ-UHFFFAOYSA-N 218.300 2.271 30 50 BEEA N/C(S)=N\N=C1C2CC3CC(C2)CC1C3 13683612 GTQQBRFIPRJNNW-UHFFFAOYSA-N 223.345 2.043 30 50 BEEA CCCCCCCC[C@@H](O)C(=O)OC 100445104 HHHKXSXAGVRUSM-SNVBAGLBSA-N 202.294 2.271 30 50 BEEA CC#CCCN[C@H]1CC(C)(C)OC1(C)C 125549287 LZBDWZDWSMPFBB-NSHDSACASA-N 209.333 2.336 30 50 BEEA COC(=O)[C@]1(C)C[C@@H](/N=C(/O)OC(C)(C)C)C1 328577988 BBOWAFRNFZDNDA-ITWVYHRLSA-N 243.303 2.057 30 50 BEEA C=C1[C@H](CO)[C@H]2[C@H](CO)[C@@]1(C)CC[C@@H]2C(C)C 1772820446 KFSUHYMYSGYWGI-QTVXIADOSA-N 238.371 2.462 30 50 BEEA CC1(C)Cc2c(sc(N)c2C#N)CO1 173705 VOXMJYYKAHZMMJ-UHFFFAOYSA-N 208.286 2.053 30 50 BEEA C=C(C)[C@@H]1CC[C@@]2(C)OC(=O)N(N(C)C)[C@@]12C 1023508 LGEHZYPILQDWCU-UHTWSYAYSA-N 238.331 2.419 30 50 BEEA CNc1cc(Br)ccc1C#N 39956461 CDRZTDLGHZNPEG-UHFFFAOYSA-N 211.062 2.362 30 50 BEEA in-vitro C=CCC[C@@]12CC(=O)C[C@@H]1CC1(C2)OCCO1 71786371 BSNUOOKYWUIREG-YPMHNXCESA-N 236.311 2.455 30 50 BEEA CC1(C)C[C@H]1C(=O)NCc1ccc(C#N)cc1 156014522 WSAVYNXOYJHZMS-LBPRGKRZSA-N 228.295 2.221 30 50 BEEA CNc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C 170004885 CESPLDZLXDHAIJ-UHFFFAOYSA-N 247.147 2.336 30 50 BEEA O=C([C@@H]1CO1)N(Cc1ccccc1F)C1CCC1 1875372703 KZTVXYJKJVLAFO-ZDUSSCGKSA-N 249.285 2.106 30 50 BEEA Cc1ccccc1C1CCN(C(=O)[C@@H]2CO2)CC1 1875372831 NGLRLUTYGFBERM-AWEZNQCLSA-N 245.322 2.100 30 50 BEEA C#Cc1ccc(CN[C@H]2CCCC[C@H]2O)cc1 253430338 QHVFNCQWGGNMKM-LSDHHAIUSA-N 229.323 2.061 30 50 BEEA CC#CC(=O)N[C@@H](C)c1ccc2ncsc2c1 801201879 PDJIIMDEBGUXCF-VIFPVBQESA-N 244.319 2.497 30 50 BEEA O=C1C=CC(=O)C(c2cccc(Cl)c2)=C1 95319 RFASLPNXDILHEB-UHFFFAOYSA-N 218.639 2.431 30 50 BEEA O=C1C=C(O)C[C@H](c2ccc(O)cc2)C1 26440641 XAYXQZQVCFJKDG-VIFPVBQESA-N 204.225 2.281 30 50 BEEA CC1(C)OB(c2cccc(CC#N)c2)OC1(C)C 169743573 LIWPKYSGWSFPEE-UHFFFAOYSA-N 243.115 2.052 30 50 BEEA in-vitro Cc1cc(C=O)ccc1B1OC(C)(C)C(C)(C)O1 169747878 JUFVNKBJTLKQGA-UHFFFAOYSA-N 246.115 2.107 30 50 BEEA in-vitro N#Cc1cccc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@@H]21 216194582 AKXRGWQPLHQHOZ-NDMJEZRESA-N 240.262 2.097 30 50 BEEA C[C@H]1CC2(CCC2)CN1C(=O)C(C)(C)C#N 225460320 HLCXGLGGWOMFKW-JTQLQIEISA-N 220.316 2.327 30 50 BEEA C[C@@H]1CO[C@@H](c2ccccc2)[C@@H](C)N1CC#N 229635179 SGQYFVKURGTQIG-YRGRVCCFSA-N 230.311 2.360 30 50 BEEA C#Cc1ccc(C(=O)O)c(C(F)(F)F)c1 306310835 UFXOIULIMKWBJW-UHFFFAOYSA-N 214.142 2.385 30 50 BEEA c1ccc(CN2CCC3(CC2)CO3)cc1 1563312 KJKHFQBTYMJFNP-UHFFFAOYSA-N 203.285 2.051 30 50 BEEA CCN1CCC[C@H]1Cn1c(C)c(C)c(C#N)c1N 6668660 CWJUITMVGMPALY-LBPRGKRZSA-N 246.358 2.043 30 50 BEEA COc1sccc1B1OC(C)(C)C(C)(C)O1 642880260 UFBFVWNPIAHXRY-UHFFFAOYSA-N 240.133 2.056 30 50 BEEA c1cc(OC2CC2)ccc1OC[C@@H]1CO1 1857779694 ZNVMPPPZVJHQCK-GFCCVEGCSA-N 206.241 2.005 30 50 BEEA CCN(CC)C(=O)[C@H]1C(=O)C=C(C)CC1(C)C 2160140 NFAHDHNTWDSMQO-GFCCVEGCSA-N 237.343 2.416 30 50 BEEA C=CCOc1cccc(C(=O)NC(C)C)c1 4843108 RKHZKXOMKDRRRE-UHFFFAOYSA-N 219.284 2.390 30 50 BEEA CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@@]2(C)C=CC1=O 5223946 XJHDMGJURBVLLE-UZOMYAKVSA-N 246.306 2.420 30 50 BEEA biogenic,in-vitro O=C(/C=C/Nc1ccccc1O)C(F)(F)F 5596852 AGSOVNGSHJTQPN-AATRIKPKSA-N 231.173 2.449 30 50 BEEA C[C@@H]1CCCC[C@H]1Nc1nccc(C#N)n1 231896051 GHAUMRQROIMNFE-MWLCHTKSSA-N 216.288 2.339 30 50 BEEA C=COC(=O)CSc1nc(C)cc(C)c1C#N 51318 GXWPINRTJYTCHW-UHFFFAOYSA-N 248.307 2.349 30 50 BEEA N#Cc1ccccc1OCCCn1ccnc1 6700992 ZDCBURXJWFACBM-UHFFFAOYSA-N 227.267 2.224 30 50 BEEA Cc1ccc(-c2nc(S)nc(O)c2C#N)cc1 12341266 KWPORPUTWFECTQ-UHFFFAOYSA-N 243.291 2.318 30 50 BEEA C=CC/N=C(/N)N[C@@H]1C[C@@H]1C1CCCCC1 170642329 USRNBHCBLDEAOU-VXGBXAGGSA-N 221.348 2.046 30 50 BEEA Cc1[nH]c(CN(C)Cc2cscn2)cc1C#N 584891568 XLEQMOOAKFHABD-UHFFFAOYSA-N 246.339 2.283 30 50 BEEA C/C(=N/Nc1cccc2cccnc12)C(=O)O 235934 SXSBOBCUDWSTJZ-ZSOIEALJSA-N 229.239 2.107 30 50 BEEA C=C(C)C[C@@H]1CC[C@@H](C(=O)OCC)C1=O 43199010 BIKLCFWNNNNIID-VHSXEESVSA-N 210.273 2.111 30 50 BEEA C[Si]1(C)[C@H]2CC[C@H]1[C@H]1C(=O)C=C(O)[C@@H]21 257359075 YFKVDKJVUYFKFY-XWLWVQCSSA-N 208.333 2.500 30 50 BEEA C=CCCCN(C)C(=O)c1cccc(C(=O)O)c1 161031686 UMDFJBWEQJDNOV-UHFFFAOYSA-N 247.294 2.423 30 50 BEEA O/N=C/c1ccc(OC(F)F)cc1F 584883178 GLTZOEHQVZCNAJ-UUILKARUSA-N 205.135 2.235 30 50 BEEA C=C(C)[C@@H]1CC[C@]2(C)OC(=O)N(N(C)C)[C@]12C 4482347 LGEHZYPILQDWCU-WCFLWFBJSA-N 238.331 2.419 30 50 BEEA C#CCN1C(=O)S/C(=C/c2ccc(C)o2)C1=O 12406984 KOANHMWSNHQBBQ-JXMROGBWSA-N 247.275 2.258 30 50 BEEA C=CCc1ccc(OCCC(=O)O)c(OC)c1 22142070 ZFOFYOTZGYPSAG-UHFFFAOYSA-N 236.267 2.277 30 50 BEEA C#CCNC(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 195618855 LKMDZIUEZRZQBU-UHIISALHSA-N 234.343 2.134 30 50 BEEA Cc1nsc(N2CCC[C@@](C)(C#N)C2)c1C#N 588016107 YGHDPUCRFONJBR-LBPRGKRZSA-N 246.339 2.453 30 50 BEEA Cc1nc(C#N)c(N2Cc3ccccc3C2)o1 1857799342 XKAWRVAKDXQBRR-UHFFFAOYSA-N 225.251 2.375 30 50 BEEA C=CCn1c([C@H](C)NC(C)=O)nc2ccccc21 200879 OKTDCYWHIJZXBK-JTQLQIEISA-N 243.310 2.419 30 50 BEEA C=CCc1cc(C(=O)NCC)ccc1OC 14401980 QNPFAQBZAMRUCV-UHFFFAOYSA-N 219.284 2.173 30 50 BEEA C=CCNC(=O)Cc1ccc(C)cc1C 72441968 ACXUULYUGSCXBS-UHFFFAOYSA-N 203.285 2.148 30 50 BEEA CC(C)(C)OC(=O)N1C[C@H]2C[C@H](C=O)C[C@H]2C1 261507397 IAUYRDUQIWSCOC-JGPRNRPPSA-N 239.315 2.078 30 50 BEEA COc1cc(C#N)c(Br)cc1O 2379993 SYAGVBJCSTZHSI-UHFFFAOYSA-N 228.045 2.035 30 50 BEEA C=CCOc1ccccc1CN1CCC(O)CC1 2489763 OBHPBIMQXLUFRE-UHFFFAOYSA-N 247.338 2.208 30 50 BEEA C=CCNC(=O)COc1ccc(C(C)C)cc1 4036837 DXRQKTGBMPGWSW-UHFFFAOYSA-N 233.311 2.491 30 50 BEEA CCO/C=C/C(=O)C(Cl)(Cl)Cl 32301914 VKNLVLNOHCTKII-ONEGZZNKSA-N 217.479 2.476 30 50 BEEA in-vitro C=CC[C@@H](CC)NC(=O)N[C@@H](C)CSC 253427224 NEWUGBPKFSHGEK-VHSXEESVSA-N 230.377 2.392 30 50 BEEA CC1(C)OB(C=C2CCOCC2)OC1(C)C 261507150 FYMFIPYRLVGJEP-UHFFFAOYSA-N 224.109 2.355 30 50 BEEA N#Cc1ccn(Cc2ccc(C#N)c(F)c2)c1 335781573 JCRMINKCNALMFC-UHFFFAOYSA-N 225.226 2.419 30 50 BEEA CC(=O)Nc1ccc(N(CCC#N)N=O)cc1 4947620 ZHABSCQLSSZUSN-UHFFFAOYSA-N 232.243 2.046 30 50 BEEA NNC(=S)S[C@H]1CCCCCC/C1=N\O 5374692 GZBILGYRNSBUNV-OTIXFSKASA-N 247.389 2.021 30 50 BEEA COc1cccc(/C=N\Nc2ccccn2)c1O 33359818 FFZWBZJRENXDNU-DHDCSXOGSA-N 243.266 2.242 30 50 BEEA C[C@H](O)/C(=N/O)C12CC3CC(CC(C3)C1)C2 105980048 WHCGGQBNJVMVRD-MXLZNNLNSA-N 223.316 2.414 30 50 BEEA CC(C)(C#N)c1cc(C(=O)O)ccc1F 150113602 LDPYVLBQWVHGMY-UHFFFAOYSA-N 207.204 2.325 30 50 BEEA C#CCC[C@@H](O)CN[C@@H](C)Cc1ccccc1F 717863030 ZWSSZVHVIWXVFL-GXTWGEPZSA-N 249.329 2.121 30 50 BEEA N#Cc1ccccc1CN1CCSC1=O 5067 ALOUVMZNWQQAEW-UHFFFAOYSA-N 218.281 2.227 30 50 BEEA O=C1/C(=C/c2cccnc2)Oc2cc(O)ccc21 13162079 COMFMRLAYLUJAZ-MLPAPPSSSA-N 239.230 2.403 30 50 BEEA C[C@H]1O[C@@H]1COc1ccc(-n2cccn2)cc1 1875326074 ZDXLNCFYBZTXAD-ZWNOBZJWSA-N 230.267 2.038 30 50 BEEA Cc1ccc([C@@H](C)NC(=O)CC#N)cc1 2768721 AUFCYYKJGBQABJ-SNVBAGLBSA-N 202.257 2.086 30 50 BEEA Cc1ccc(C#CC#Cc2ccc(C)nc2)cn1 3877651 QDQYTJSEEWAVDH-UHFFFAOYSA-N 232.286 2.497 30 50 BEEA IC#Cc1cccs1 36439488 QCGOAEJKLOKXMJ-UHFFFAOYSA-N 234.061 2.492 30 50 BEEA C=C[C@@H]1OC[C@]2(CO)[C@@H](C)[C@@H]1C(C)=C[C@H]2C 135822229 IWUQDBGHUILOGW-QMVSFRDZSA-N 222.328 2.398 30 50 BEEA CCC[C@@]1(C(=O)OCC)OC12CCCC2 212072166 JUHODNAAEHJOMD-LBPRGKRZSA-N 212.289 2.431 30 50 BEEA CC(=O)C(=NNc1ccc(Cl)cc1)C(C)=O 173875 ISOQCKAWKCUSHA-UHFFFAOYSA-N 238.674 2.286 30 50 BEEA CN(C)CCO/N=C1\CCCc2sccc21 4007031 IBKXMDBAMNKZAS-ACCUITESSA-N 238.356 2.367 30 50 BEEA N#Cc1cc(Br)ccc1C(=O)O 96304660 NZMVUDLKRUPTEC-UHFFFAOYSA-N 226.029 2.019 30 50 BEEA CC(C)(C)[S@](=O)/N=C/C(F)(F)F 100471587 PLTNZADFUQGXSR-LHJMJDNXSA-N 201.213 2.082 30 50 BEEA CCCCCCCN(C)CCCNC 124740915 SGWJIIYSGMZDRR-UHFFFAOYSA-N 200.370 2.498 30 50 BEEA ON=Cc1sccc1Br 254624804 SBOXMASGXILSPY-UHFFFAOYSA-N 206.064 2.319 30 50 BEEA C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC 2382651 MXDNEPDJMODRAI-VIFPVBQESA-N 243.303 2.019 30 50 BEEA COc1ccc(/C=N/O)cc1CN1CCCCC1 20096662 DAQQEJKHJZGGRS-XNTDXEJSSA-N 248.326 2.489 30 50 BEEA CC[C@@H](NC(=O)CC#N)c1ccccc1 51628681 VJULKDZVDNRCIQ-LLVKDONJSA-N 202.257 2.168 30 50 BEEA in-vitro CC1(C)[C@H]2C[C@H]3OB([C@@H]4CCCN4)O[C@]3(C)[C@@H]1C2 169748403 QWXSWNPNLGZAGQ-MPLKPFFPSA-N 249.163 2.006 30 50 BEEA N#Cc1ccnc(N2CCC[C@H]3CCC[C@H]32)n1 297040582 HVVVNGMOZPZBDW-ZYHUDNBSSA-N 228.299 2.117 30 50 BEEA Cc1ccncc1CN(C)c1ccnc(C#N)c1 343044328 HUIBIXNPBWEKES-UHFFFAOYSA-N 238.294 2.293 30 50 BEEA CC#CC(=O)N[C@H](C)c1csc(C2CC2)n1 1875363144 UZKPMQPCMZMRJS-MRVPVSSYSA-N 234.324 2.221 30 50 BEEA CCO[C@@H]1CC2(CCCC2)C1(C#N)C#N 333285 JVHWIHIQGXKLLW-SNVBAGLBSA-N 204.273 2.389 30 50 BEEA FC(F)(F)c1cccc(OC[C@H]2CO2)c1 5640778 NBXFAQFMTDGEQN-VIFPVBQESA-N 218.174 2.483 30 50 BEEA in-vitro C=C(C)[C@@H]1CC[C@@H](C)O[C@@H]1CN1CCOCC1 13756653 MICUGXWKYVNMTG-HZSPNIEDSA-N 239.359 2.078 30 50 BEEA O=C(/C=N/O)Nc1ccccc1C(F)(F)F 33940365 SSAHMDMEYZOZLN-WLRTZDKTSA-N 232.161 2.104 30 50 BEEA CC(C)(C)OC(=O)N1CC[C@H](CC#N)C1 36420780 IPLBXZOFLWOERN-VIFPVBQESA-N 210.277 2.157 30 50 BEEA in-vitro Cn1cccc1/C=C1\Oc2cc(O)ccc2C1=O 216627375 UMAHAGNYNSJQKN-QPEQYQDCSA-N 241.246 2.347 30 50 BEEA biogenic CCC(=O)Nc1sc2c(c1C#N)CCC2 4454699 TWQQHKZZFQMZMD-UHFFFAOYSA-N 220.297 2.457 30 50 BEEA COC(C)(C)C[C@H](C)Nc1nc(C)cc(C#N)n1 287314966 NLPNYEDWQOJCGY-JTQLQIEISA-N 248.330 2.272 30 50 BEEA N#Cc1ncoc1N1Cc2ccccc2C1 1857799739 XNUMNMMKUFVPTM-UHFFFAOYSA-N 211.224 2.066 30 50 BEEA CC1(C)[C@@H](c2ccccc2)CCN1C(=O)[C@H]1CO1 1875372547 IAHREKBNEMXVBW-CHWSQXEVSA-N 245.322 2.180 30 50 BEEA COc1ccc(O[C@@H](C)C(=O)/C=C/N(C)C)cc1 1397351 QZVWYDBTEZXGBP-USKTWTLRSA-N 249.310 2.107 30 50 BEEA N#Cc1cccc(C(=O)NC2CCCC2)c1 3449257 NSJYHQDWGDWWPT-UHFFFAOYSA-N 214.268 2.231 30 50 BEEA CN1CCC(=NNc2ccc([N+](=O)[O-])cc2)CC1 6792191 PPNNVFREPFGSAC-UHFFFAOYSA-N 248.286 2.088 30 50 BEEA C=CCNC1CCN(c2nc(C)cs2)CC1 130651164 JRUDPWWDIDINBU-UHFFFAOYSA-N 237.372 2.196 30 50 BEEA CC[C@@H](C)NC(=O)CNc1ccc(C#N)cc1F 165830362 WOHHRDSWKMVQFI-SECBINFHSA-N 249.289 2.024 30 50 BEEA Cc1oc(-c2ccc(F)cc2)cc1/C(N)=N/O 255187635 FTOAAGZNYRCTNK-UHFFFAOYSA-N 234.230 2.489 30 50 BEEA C#CCC[C@H](O)CN[C@H](C)Cc1ccccc1F 717863033 ZWSSZVHVIWXVFL-OCCSQVGLSA-N 249.329 2.121 30 50 BEEA C#CCCCCCOC(=O)Cc1cccnc1 760259273 SFOSNRKPTPLZKD-UHFFFAOYSA-N 231.295 2.361 30 50 BEEA COc1ccc(O[C@H](C)C(=O)/C=C/N(C)C)cc1 1397353 QZVWYDBTEZXGBP-PBQZMEPESA-N 249.310 2.107 30 50 BEEA CC1(C)OB([C@@H]2CCCOC2)OC1(C)C 169968649 XSXAADPZJBSVSG-SECBINFHSA-N 212.098 2.259 30 50 BEEA in-vitro CC1(C)OB(c2cccnc2C2CC2)OC1(C)C 224681888 BTUATTSYEKDRSV-UHFFFAOYSA-N 245.131 2.258 30 50 BEEA C#Cc1cc(F)c(NCc2cncn2C)c(F)c1 253397847 YBFXIKYORXCAGQ-UHFFFAOYSA-N 247.248 2.292 30 50 BEEA COc1ncccc1CN1CCC[C@@](C)(C#N)C1 618753917 AQIHXUCJQZNCCT-AWEZNQCLSA-N 245.326 2.216 30 50 BEEA COc1cc(C#N)c(Cl)nc1Cl 642880864 MQJIECZOBAOYJG-UHFFFAOYSA-N 203.028 2.269 30 50 BEEA CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]2(C)C=CC1=O 707 XJHDMGJURBVLLE-FMBSFYNOSA-N 246.306 2.420 30 50 BEEA biogenic,in-vitro C=CCNc1nc2cc([N+](=O)[O-])ccc2o1 4263773 RGMGRVFNHWGMNP-UHFFFAOYSA-N 219.200 2.334 30 50 BEEA C/C(=N\c1nc2ccccc2[nH]1)[C@@H]1CCOC1=O 5612736 TXIJGUHNNCGKQE-PFMRQGHBSA-N 243.266 2.218 30 50 BEEA C=C(CCc1ccccc1)S(=O)(=O)O 45069285 WUFZOSYWBQTEAS-UHFFFAOYSA-N 212.270 2.021 30 50 BEEA Nc1ccccc1/C(=N/O)c1ccccc1 100062827 STLNPQQBAZTBIO-FYWRMAATSA-N 212.252 2.495 30 50 BEEA C#C[C@H](OC(=O)c1cccc(N(C)C)c1)C1CC1 170617323 NCHFZELESGSQAN-AWEZNQCLSA-N 243.306 2.321 30 50 BEEA CCNC1(C#N)CCN(Cc2ccccc2)CC1 393834 NPYMJCBIPUSGQF-UHFFFAOYSA-N 243.354 2.154 30 50 BEEA in-vitro C[C@H]1CN(/C(S)=N\C2CCCC2)C[C@@H](C)O1 13828390 LMNVDVKUVUJRGO-AOOOYVTPSA-N 242.388 2.324 30 50 BEEA C=C(CC(C(=O)OC)C(=O)OC)c1ccccc1 71766135 DCNZLKOZLRSBHL-UHFFFAOYSA-N 248.278 2.052 30 50 BEEA C=CCCC(=O)Nc1ccc2[nH]c(=O)sc2c1 170651683 JCQVSTIZCOSEFU-UHFFFAOYSA-N 248.307 2.494 30 50 BEEA C=CCC[C@@]1(C)NC(=O)N(c2ccccc2)N1 2294669 ZYTVWZJMOUEEBF-ZDUSSCGKSA-N 231.299 2.403 30 50 BEEA N#Cc1cc(F)cc(Br)c1 2525215 IADLVSLZPQYXIF-UHFFFAOYSA-N 200.010 2.460 30 50 BEEA in-vitro N#CCOC(=O)c1sccc1-n1cccc1 6244354 CNYYBLMTDSJDGB-UHFFFAOYSA-N 232.264 2.219 30 50 BEEA CCCNc1ccc([N+](=O)[O-])cc1C#N 8702995 JWUDRLMEHXUGFZ-UHFFFAOYSA-N 205.217 2.288 30 50 BEEA N#Cc1c(C2CC2)cc(C(F)F)nc1O 12357584 ZZRWYNRJHHTMGI-UHFFFAOYSA-N 210.183 2.474 30 50 BEEA COc1cccc(C#CBr)c1 215866305 OMBUOLBYAQGYKH-UHFFFAOYSA-N 211.058 2.399 30 50 BEEA C#C[C@@H](CCC)NC(=O)c1ccccc1OC 233292854 ZIGLCDIMXNDNEL-NSHDSACASA-N 231.295 2.227 30 50 BEEA CC(C)(C)OC(=O)N1CC[C@@H](C2CC2)[C@@H]1C=O 1772716663 MDUILHPZPGTSMG-QWRGUYRKSA-N 239.315 2.221 30 50 BEEA C[C@@H]1CCN2/C(=N/Cc3ccccc3)NC[C@@H]2C1 1775994110 ULHZPOOQOMOXFO-OCCSQVGLSA-N 243.354 2.246 30 50 BEEA C#CCOc1ccc(Cl)cc1C(=O)O 1566107 SVUWYXHNPPZARJ-UHFFFAOYSA-N 210.616 2.050 30 50 BEEA C=CC[C@@H](C=O)OCc1ccc(OC)cc1 43214723 YTUBOYJKWSYCJP-ZDUSSCGKSA-N 220.268 2.355 30 50 BEEA C=CC[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O 118443388 WPLMPBMTAORSNU-SNVBAGLBSA-N 239.315 2.389 30 50 BEEA in-vitro CC1(C)[C@@H](O)C[C@@H]1Nc1ccc(C#N)cc1 129197746 FQGCRXUBJZWNPF-RYUDHWBXSA-N 216.284 2.130 30 50 BEEA N#Cc1ccc(Cl)c(Br)n1 156753539 DMBIJVCYMWYFHB-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA in-vitro C=C(C)Cn1cncc(-c2ccccc2)c1=O 328589458 BEHKGUPVLMMKAY-UHFFFAOYSA-N 226.279 2.486 30 50 BEEA C=CC(C)(C)C(=O)N=c1cc(C(F)(F)F)[nH][nH]1 331312898 IBXRKOMUMGXVDM-UHFFFAOYSA-N 247.220 2.001 30 50 BEEA COc1ccc(OC(F)(F)F)cc1C#N 2527886 FJFWRXJVLWLALW-UHFFFAOYSA-N 217.146 2.465 30 50 BEEA CCn1ncc(/C=C/C(=O)c2ccc[nH]2)c1C 5674578 ZWLFUAFNVDWJOZ-VOTSOKGWSA-N 229.283 2.436 30 50 BEEA C#CCN(Cc1ccc([N+](=O)[O-])cc1)C1CC1 130183068 ZRBSZWIPUAPEME-UHFFFAOYSA-N 230.267 2.192 30 50 BEEA CC(C)(C#N)CCCn1cc(F)ccc1=O 170606297 YFNBLTDNZXWOBU-UHFFFAOYSA-N 222.263 2.317 30 50 BEEA CC[C@]1(c2ccc(OC)cc2)O[C@@H]1C#N 306354220 QEEMBHWKEYOKJK-VXGBXAGGSA-N 203.241 2.223 30 50 BEEA N#CCO/N=C(\c1ccccc1)c1ccncc1 4948994 LDVAQBDXXLZTQM-SAPNQHFASA-N 237.262 2.374 30 50 BEEA CC1(C)CC(=O)C(=CNC(C)(C)C)C(=O)C1 100319653 ZUZAAQQJKNNIIC-UHFFFAOYSA-N 223.316 2.217 30 50 BEEA ON=Cc1cccc(Br)c1 252369922 DBGBMIPNNIZQNN-UHFFFAOYSA-N 200.035 2.257 30 50 BEEA N#Cc1cc2ccc([N+](=O)[O-])cc2cc1C#N 2504567 JJSGXASWKOLCMQ-UHFFFAOYSA-N 223.191 2.491 30 50 BEEA in-vitro N#Cc1ccc(O)c(OC(F)(F)F)c1 142012394 RBWKUPCGMZTOSC-UHFFFAOYSA-N 203.119 2.162 30 50 BEEA CC#CC(=O)N(C)[C@H]1C[C@@H](OC)C1(CC)CC 801172505 TWVRWFCCYJFSPU-NWDGAFQWSA-N 237.343 2.062 30 50 BEEA N#CCCn1cc(C(=O)O)c(-c2ccccc2)n1 3215441 PDWZXCLMFFGMKJ-UHFFFAOYSA-N 241.250 2.162 30 50 BEEA C/C(=N/N)c1sc2ccccc2c1O 4759720 CQTJANRVZZKVJH-SDQBBNPISA-N 206.270 2.290 30 50 BEEA C=C(C)Cn1c([C@@H](C)NC=O)nc2ccccc21 4809929 BFQWOZJPMNPZFY-LLVKDONJSA-N 243.310 2.419 30 50 BEEA C=CCc1ccccc1OCc1nnc(S)[nH]1 4839910 RMMHDMQXPPAMEZ-UHFFFAOYSA-N 247.323 2.401 30 50 BEEA COc1ccc(-n2cnc(Cl)c2C#N)cc1 170624839 DTMPEYIOOJRBHA-UHFFFAOYSA-N 233.658 2.406 30 50 BEEA CCNCC#CCOc1cc(C)ccc1C 16622067 KTPKKGLJSIEXAV-UHFFFAOYSA-N 217.312 2.295 30 50 BEEA C[Si](C)(C)C#Cc1cnc2c(c1)OCCO2 169794004 BTHBOCUKDGDVNA-UHFFFAOYSA-N 233.343 2.082 30 50 BEEA in-vitro COc1ccc2c(c1)CCC[C@]21O[C@H]1C#N 309509369 SBFICJZORPHESX-STQMWFEESA-N 215.252 2.149 30 50 BEEA C[C@@H](/N=C(/O)c1ncoc1C1CC1)c1ncon1 329045915 UXAFZJZMMNXUOH-ZCFIWIBFSA-N 248.242 2.001 30 50 BEEA C#C[C@]1(O)C[C@H](C)S[C@@H]2CCCC[C@@H]21 584904250 HMMPBKORGPXTEU-YFKTTZPYSA-N 210.342 2.435 30 50 BEEA CN(C)c1ccc([C@@H](C#N)c2ccccc2)nn1 1401096 GWTNXVVXWAWFKQ-LBPRGKRZSA-N 238.294 2.198 30 50 BEEA N#CCCOc1ccc(OCCC#N)cc1 1793689 OPQLPLKJQFYQHD-UHFFFAOYSA-N 216.240 2.272 30 50 BEEA CC#CCCN[C@@H]1CC(C)(C)OC1(C)C 125549074 LZBDWZDWSMPFBB-LLVKDONJSA-N 209.333 2.336 30 50 BEEA N#Cc1cccc(NC(=O)NC2C[C@H]3C[C@@H]3C2)c1 333619432 TYUUAYBESBJKOY-GHMZBOCLSA-N 241.294 2.478 30 50 BEEA C=CCc1ccc(OC(C)=O)c(OC)c1 393900 SCCDQYPEOIRVGX-UHFFFAOYSA-N 206.241 2.349 30 50 BEEA endogenous,in-man C[C@H]1CN(/C(S)=N\C2CCCC2)C[C@H](C)O1 13828392 LMNVDVKUVUJRGO-UWVGGRQHSA-N 242.388 2.324 30 50 BEEA N#Cc1c2c(oc(=N)c1C#N)CCCCCC2 1848444066 GYDUAZJWFSPQOU-UHFFFAOYSA-N 227.267 2.161 30 50 BEEA CC1(C)OB(c2ccc3c(c2)CCC3)OC1(C)C 169936018 OTCOGJNOBVQVOH-UHFFFAOYSA-N 244.143 2.475 30 50 BEEA in-vitro C[C@H](/N=C(/O)c1ncoc1C1CC1)c1ncon1 329045914 UXAFZJZMMNXUOH-LURJTMIESA-N 248.242 2.001 30 50 BEEA CC1(C)OB(c2ccc(Cl)o2)OC1(C)C 238176326 DISCETZTFPNMRN-UHFFFAOYSA-N 228.484 2.232 30 50 BEEA N#Cc1cc(N2CCCC3(CC3)C2)ccn1 286891962 OSEJVZQHSLKGMI-UHFFFAOYSA-N 213.284 2.334 30 50 BEEA C[C@]12CCN(CC3(C#N)CC3)C[C@@H]1C2(F)F 336115082 IUCMRXUKIHJCKN-UWVGGRQHSA-N 226.270 2.267 30 50 BEEA CC[C@](C)(C#CCN1CCCCC1)OC(C)=O 194682 GWVKVVKUKYVACS-CQSZACIVSA-N 237.343 2.208 30 50 BEEA C[C@H]1CCC[C@@H](C)N1CC#CC(C)(C)O 197981 RCTTWLVFPRFKCS-TXEJJXNPSA-N 209.333 2.024 30 50 BEEA N#Cc1cc(F)cc(Br)c1C(=O)O 263624766 TZUTYRRLTUIFNM-UHFFFAOYSA-N 244.019 2.158 30 50 BEEA CCOc1ccccc1[C@]1(C)O[C@H]1C#N 307339316 WLPSXLJRKAAMMV-RYUDHWBXSA-N 203.241 2.223 30 50 BEEA C#C[C@H](Cc1ccc(F)cc1F)N(C)C(=O)C=C 1875369127 ZXBXJAWVSPOEQD-GFCCVEGCSA-N 249.260 2.154 30 50 BEEA N#Cc1c(F)ccc2[nH]c(C(=O)NC3CC3)cc12 2325815827 RQTGVKQYXBNWQV-UHFFFAOYSA-N 243.241 2.071 30 50 BEEA CCN(CC)CC#CC(O)(C(C)C)C(C)C 1756853 MYYAFSWWAQQTEA-UHFFFAOYSA-N 225.376 2.375 30 50 BEEA CCC[C@H](C#CCN(CC)CC)OC(C)=O 5597679 NLGUSTWXEYDYFT-CYBMUJFWSA-N 225.332 2.063 30 50 BEEA C/C(=N\O)C(=O)c1ccc(Br)cc1 12416888 SSNIXANZPPREMK-IZZDOVSWSA-N 242.072 2.482 30 50 BEEA CC[C@@H]1S[C@H](C)C/C(=N/NC(N)=S)[C@H]1C 136021193 UAUHIFSBKYNFHU-OAHJGASYSA-N 245.417 2.116 30 50 BEEA N#CCc1ccc(C(F)(F)F)nc1F 238590830 ONYUTCLTMXDYFF-UHFFFAOYSA-N 204.126 2.306 30 50 BEEA CCOC(=O)/C(Cl)=N/Nc1ccc(F)cc1 100009711 VVERUMZUZIFIQN-ZROIWOOFSA-N 244.653 2.353 30 50 BEEA CC1(C)OB([C@H]2CCCOC2)OC1(C)C 169968652 XSXAADPZJBSVSG-VIFPVBQESA-N 212.098 2.259 30 50 BEEA in-vitro CC1(C)OB(C[C@H]2CCCC2=O)OC1(C)C 195801398 RDHUDWTZJNHYMH-SECBINFHSA-N 224.109 2.448 30 50 BEEA in-vitro N#Cc1cccnc1N1CCC[C@@H]1[C@@H]1CCCO1 286329252 GFFVHXJJEXRWAP-OLZOCXBDSA-N 243.310 2.101 30 50 BEEA C[C@H]1CC(=O)C=C(NNc2ccccc2)C1 5211399 GEVSPVACZBEYCI-SNVBAGLBSA-N 216.284 2.486 30 50 BEEA Cc1nn(C)cc1/C=C/C(=O)c1cccc(O)c1 6527178 CRSUDUQGAGTGCR-VOTSOKGWSA-N 242.278 2.330 30 50 BEEA CC#CC(=O)N[C@@H](C)c1ccc2c(c1)CCC2 1875363023 PLQLOOJLYMYMAI-NSHDSACASA-N 227.307 2.376 30 50 BEEA O=C[C@H]1CCCCN1C(=O)OCc1ccccc1 2577451 DIFLGEVEAZQPMO-CYBMUJFWSA-N 247.294 2.377 30 50 BEEA in-vitro CNC(=O)c1ccc(NC2(C#N)CCC2)cc1F 95093221 AAIGLIMPDRXLFW-UHFFFAOYSA-N 247.273 2.043 30 50 BEEA C#CCOc1ccccc1/C=C1/C(=O)ON=C1C 100815532 WKKVRAPLZMFBJG-FMIVXFBMSA-N 241.246 2.015 30 50 BEEA CC1(C)OB(c2c(F)cccc2F)OC1(C)C 169747283 ADHKLRLGCVHQCG-UHFFFAOYSA-N 240.058 2.264 30 50 BEEA in-vitro CC[C@@]1(c2ccc(OC)cc2)O[C@H]1C#N 306354218 QEEMBHWKEYOKJK-RYUDHWBXSA-N 203.241 2.223 30 50 BEEA N#CCc1cccc(OC[C@H]2C[N@]2C2CCC2)c1 1875381063 IXSBDQXNFPQGDR-RHSMWYFYSA-N 242.322 2.368 30 50 BEEA Cc1cc(C)n(-c2cccc(F)c2)c(=O)c1C#N 54281 BWVQVIOGVAGXAI-UHFFFAOYSA-N 242.253 2.465 30 50 BEEA CC#CCCNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 239654152 BMRNIYAPNPBANX-RWMBFGLXSA-N 219.328 2.342 30 50 BEEA C/C(=N\NC(N)=S)C1=CC(C)(C)CCC1 4791690 CDMHOLLNJGOOFD-MDWZMJQESA-N 225.361 2.332 30 50 BEEA N#Cc1nccnc1N1CCC[C@H]1c1ccco1 116262246 RPRYPOLHBYGQAT-NSHDSACASA-N 240.266 2.283 30 50 BEEA COC(=O)c1cncc(C#C[Si](C)(C)C)c1 199684487 FWGPCMGHQMJGRR-UHFFFAOYSA-N 233.343 2.097 30 50 BEEA C[C@@H]1C[C@]1(C#N)C(=O)NC1CCC(F)(F)CC1 334650156 FFHBUGGEVSTKPR-LDYMZIIASA-N 242.269 2.230 30 50 BEEA Cc1nn(CCC#N)c(C)c1Br 2081556 VNMFMVUASGXFFE-UHFFFAOYSA-N 228.093 2.176 30 50 BEEA in-vitro CCN(CC)CC#CC(C)(C)OCCC#N 2931003 RJNKTQJAIUOFGH-UHFFFAOYSA-N 222.332 2.040 30 50 BEEA C#CCCCOC(=O)c1csc(C)n1 170620479 DOBZVLDXMRETDN-UHFFFAOYSA-N 209.270 2.022 30 50 BEEA C#CCN(C)C(=O)c1ccc(Cl)c(F)c1 225385715 IWYUGJBQLXBQSQ-UHFFFAOYSA-N 225.650 2.184 30 50 BEEA C[C@H]1CN(Cc2cccc(C#N)c2)[C@H]1C 292940292 HSBIDQSXWNRDAQ-QWRGUYRKSA-N 200.285 2.398 30 50 BEEA CCN(CC)C(=O)C[n+]1csc2ccccc21 2870858 XMMCFJFIQWWHSX-UHFFFAOYSA-N 249.359 2.057 30 50 BEEA N#Cc1c[nH]c2nccc(Br)c12 19046163 FISOZTLOLLQPFJ-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA C=CCN(C)C(=O)Nc1ccnc(SC)c1 195571187 JWFJZEAWBBZJLG-UHFFFAOYSA-N 237.328 2.453 30 50 BEEA C#CCN(Cc1nnc(Cl)s1)C(C)C 2325885538 MTKPVSRSWNAOGB-UHFFFAOYSA-N 229.736 2.035 30 50 BEEA Cc1cccc(C(=O)Nc2onc(C)c2C#N)c1 6924214 LGSXPKZWTNZVBV-UHFFFAOYSA-N 241.250 2.415 30 50 BEEA N#CCCN(CCC#N)Cc1ccccc1 14909880 WWSYLVQUYMYQBU-UHFFFAOYSA-N 213.284 2.316 30 50 BEEA C=C(C)CN(C)C(=O)Nc1ccc(F)cn1 123454584 TYSDGYNRYVMZJB-UHFFFAOYSA-N 223.251 2.261 30 50 BEEA N#Cc1cncc(N[C@@H]2CC23CCCCC3)n1 333737033 XASWPTSTNRWBBS-LLVKDONJSA-N 228.299 2.483 30 50 BEEA CCc1nnc(CN2CCCC(C)(C)[C@H]2C#N)o1 444730242 SZCQYHYJEFLAEY-SNVBAGLBSA-N 248.330 2.146 30 50 BEEA N#Cc1cccc(-c2nc3ncccc3[nH]2)c1 44265196 JJQTZUFUUCRZRI-UHFFFAOYSA-N 220.235 2.497 30 50 BEEA C=C(C)CN(C)[C@H]1CCc2ccccc2NC1=O 192167540 NXJJXRGQKJXRFU-AWEZNQCLSA-N 244.338 2.448 30 50 BEEA C=C1[C@@H]2C[C@@H]2[C@]2(C)C=C3OC(=O)C(C)=C3C[C@]12O 1772820353 MNZAZBZFTZVHPR-YIVQXAGMSA-N 244.290 2.091 30 50 BEEA CC(C)[C@@H]1c2ccccc2CCN1C(=O)[C@H]1CO1 1875373012 ROXIVDZBCHVQIC-ZIAGYGMSSA-N 245.322 2.167 30 50 BEEA COc1ccc(C2(C#N)CCOCC2)cc1 616519 AEDAKKUAAMXNOA-UHFFFAOYSA-N 217.268 2.267 30 50 BEEA CC#CC(=O)Nc1cc(C)c(C)c(C(=O)OC)c1 1875363138 SUQVUJACASQBLA-UHFFFAOYSA-N 245.278 2.052 30 50 BEEA C#CC1(NC(=O)NCCCC)CCCCC1 4109884 PCVCKCGYVOPSFK-UHFFFAOYSA-N 222.332 2.422 30 50 BEEA C=CCNC(=S)Nc1nc(C)c(C)s1 5724598 GUJJKWAGFJGREI-UHFFFAOYSA-N 227.358 2.232 30 50 BEEA CN(C)/C=C/C=C1C(=O)c2ccccc2C1=O 55501621 PKPRRHKQYKYOFR-WEVVVXLNSA-N 227.263 2.067 30 50 BEEA CC(C)(C)OC(=O)N(CCC#N)CCC#N 80109573 OTYKBNGEHOLRMU-UHFFFAOYSA-N 223.276 2.051 30 50 BEEA in-vitro Cc1[nH]nc(C(F)F)c1N=C(O)[C@@H]1CCCO1 329296629 SXVZVEHDPFBHEN-LURJTMIESA-N 245.229 2.423 30 50 BEEA CC#CC(=O)N1C[C@@H]2C[C@]2(c2ccc(C)cc2)C1 1875370679 YVFNBLWEZVNFJZ-GOEBONIOSA-N 239.318 2.118 30 50 BEEA O/N=C(\c1ccc(F)cc1F)C1CCNCC1 100034435 DAQWROFRHWHKFE-VBKFSLOCSA-N 240.253 2.143 30 50 BEEA in-vitro CCOC/C=C/B1OC(C)(C)C(C)(C)O1 218753649 JQZMEZRVDAAKMW-BQYQJAHWSA-N 212.098 2.211 30 50 BEEA N#Cc1ccc(N2CCC=C(F)C2)cn1 278281913 BUEFKLFBNWELDW-UHFFFAOYSA-N 203.220 2.017 30 50 BEEA C=C(C)C[C@H]1CC[C@@H](C(=O)OCC)C1=O 43199008 BIKLCFWNNNNIID-NXEZZACHSA-N 210.273 2.111 30 50 BEEA C#CCN(C(=O)[C@H](C)CC(=C)C)C1CSC1 585126873 KGKINJHXGWGXDU-LLVKDONJSA-N 237.368 2.166 30 50 BEEA N#Cc1cnc(-c2cc3ccccc3o2)nc1N 65460666 GBVULYWBRPUDPC-UHFFFAOYSA-N 236.234 2.344 30 50 BEEA CCCn1nccc1N=C(O)c1n[nH]c(C)c1C 330824312 VFJJYNSWZMJSHK-UHFFFAOYSA-N 247.302 2.269 30 50 BEEA O=C(O)CC1=C(c2cccs2)CCC1=O 54522 MOYBSXOOZVYRTN-UHFFFAOYSA-N 222.265 2.339 30 50 BEEA in-vitro CCCc1c(C(=O)OCC)sc(N)c1C#N 4770674 MLUZNMBVSGYUKI-UHFFFAOYSA-N 238.312 2.331 30 50 BEEA Cc1ccsc1B1OC(C)(C)C(C)(C)O1 169747611 DGJCULPYCMEHFZ-UHFFFAOYSA-N 224.134 2.356 30 50 BEEA in-vitro CC(C)(C)OC(=O)NC1(C=O)CC2(CCC2)C1 1857778597 ZDFLEQYTPMXBMP-UHFFFAOYSA-N 239.315 2.413 30 50 BEEA N#Cc1nc(-c2cccnc2)oc1NC1CC1 1857799452 CZBRTPGUPFMVIH-UHFFFAOYSA-N 226.239 2.183 30 50 BEEA C#C[C@](C)(CC)OC(=O)c1ccccc1C(=O)O 616 CZGIRAWWWHPJHM-CQSZACIVSA-N 246.262 2.344 30 50 BEEA in-man C=CCSC(=O)NC(=O)Cc1ccccc1 2497180 KJCFMYJTTVMLTG-UHFFFAOYSA-N 235.308 2.385 30 50 BEEA COc1cccc(N(CCC#N)CCC#N)c1 3053562 MKNCWYPMMGPLLE-UHFFFAOYSA-N 229.283 2.329 30 50 BEEA CC(C)C(C)(C)C/N=C(\N)N(C)C1CC1 187848751 RPZBCYQQCBFZNO-UHFFFAOYSA-N 211.353 2.078 30 50 BEEA C=Cc1ccc(B2OCC(C)(C)CO2)cc1 197092032 OYGZETQPYJJBKY-UHFFFAOYSA-N 216.089 2.098 30 50 BEEA Cc1cc(I)ccc1C#N 222902376 CXBFQRKOQRBRGN-UHFFFAOYSA-N 243.047 2.471 30 50 BEEA N#Cc1cccnc1N1CCC[C@H]1[C@@H]1CCCO1 286329256 GFFVHXJJEXRWAP-STQMWFEESA-N 243.310 2.101 30 50 BEEA C#Cc1ccc(CN[C@H](C)[C@@H]2CCOC2)cc1 585079555 YCGABWSJSUBJRD-IUODEOHRSA-N 229.323 2.183 30 50 BEEA CCC(CC)C(=O)O/N=C(\N)c1ccccc1 4614136 VGVBUOCMOAFTMJ-UHFFFAOYSA-N 234.299 2.286 30 50 BEEA CCOc1cc(C#N)ccc1OCC[C@@H](C)O 122677832 ZSUKYQIYJDXWAR-SNVBAGLBSA-N 235.283 2.107 30 50 BEEA C[Si](C)(C)C#Cc1cccc(C=O)n1 218135443 GBHVXKVLLARWPG-UHFFFAOYSA-N 203.317 2.123 30 50 BEEA COc1sc(SC)cc1/C=N\O 4745317 JLUPPNXAWYLIBY-YWEYNIOJSA-N 203.288 2.287 30 50 BEEA N#Cc1cnc(-c2ccc(F)cc2Cl)nc1N 67818228 BKUQQCXIXKKQME-UHFFFAOYSA-N 248.648 2.390 30 50 BEEA N#Cc1nc2cc(Br)ccc2[nH]1 260280888 BWZRYHINISTNHA-UHFFFAOYSA-N 222.045 2.197 30 50 BEEA N#CC1(c2nc(-c3cnc[nH]3)no2)CCCCC1 585120404 LRRIFEUNJNSZOL-UHFFFAOYSA-N 243.270 2.185 30 50 BEEA N#CC(C#N)=NNc1cccc(Cl)c1 161387 UGTJLJZQQFGTJD-UHFFFAOYSA-N 204.620 2.155 30 50 BEEA aggregator,biogenic,in-vitro N#Cc1c(Cl)cncc1Br 95628624 BHCKYDNBZYMFEL-UHFFFAOYSA-N 217.453 2.369 30 50 BEEA in-vitro Cc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1 169747307 ZTKSYTPCVNDCIE-UHFFFAOYSA-N 236.095 2.433 30 50 BEEA in-vitro N#Cc1ccc(N2CCO[C@H]3CCC[C@H]32)c(F)c1 227164014 QPOGCPQMQXVMQL-KGLIPLIRSA-N 246.285 2.455 30 50 BEEA CC1(C)OB([C@@]23CCOC[C@@H]2C3)OC1(C)C 1857782707 XBEKGAUQXFJQQX-JOYOIKCWSA-N 224.109 2.259 30 50 BEEA CC1(C)Cc2c(oc(N)c2C#N)CS1 235425 XVQNMGHMZSOWSJ-UHFFFAOYSA-N 208.286 2.301 30 50 BEEA N#Cc1ccc(I)cc1 2022082 XOKDXPVXJWTSRM-UHFFFAOYSA-N 229.020 2.163 30 50 BEEA in-vitro O=C1C(=C2CCOCC2)Oc2cc(O)ccc21 334160980 QAYXRCVLWHXECE-UHFFFAOYSA-N 232.235 2.032 30 50 BEEA biogenic CCc1nnc(CN2CCCC(C)(C)[C@@H]2C#N)o1 444730240 SZCQYHYJEFLAEY-JTQLQIEISA-N 248.330 2.146 30 50 BEEA N#Cc1c2c(c(=O)n3c1[nH]c1ccccc13)CCC2 100228902 CEWQDXWTGUGDPR-UHFFFAOYSA-N 249.273 2.141 30 50 BEEA O=C(/C=C/NCCc1ccccc1)C(F)(F)F 4003123 BJWWSCMTCOWXGU-VQHVLOKHSA-N 243.228 2.464 30 50 BEEA C=CCNc1ccccc1C(=O)NCC 133042895 RCJOSDUJLPCGTF-UHFFFAOYSA-N 204.273 2.034 30 50 BEEA CCc1noc(C)c1N=C(O)c1cnnc(C)c1 329873350 CBUSWOZBQQFAID-UHFFFAOYSA-N 246.270 2.280 30 50 BEEA Cc1cccc(C#N)c1-c1cnc(C(=O)O)nc1 675070398 XFVWPHVXBSAMLD-UHFFFAOYSA-N 239.234 2.022 30 50 BEEA CN(C)NC1=CC(=O)C[C@H](c2ccccc2)C1 1445990 WBCCWSOLJDIKQB-GFCCVEGCSA-N 230.311 2.083 30 50 BEEA C=CCNC(=O)c1ccc(OCC)cc1OCC 6698438 CFLPZLYUWRHSGC-UHFFFAOYSA-N 249.310 2.400 30 50 BEEA N#C[C@@H](c1ccccc1)N1CCSCC1 20458223 YEHZYAZJYOUSOL-LBPRGKRZSA-N 218.325 2.300 30 50 BEEA CCOC(=O)[C@H](C#N)[C@H]1C[C@H]2CC[C@H]1C2 100940960 XQMXGJZFEYPEDM-XWLWVQCSSA-N 207.273 2.125 30 50 BEEA CC(C)(C)OC(=O)N1C[C@H](C=O)CC1(C)C 1857779535 HKIAVMBFYUHHLD-SECBINFHSA-N 227.304 2.221 30 50 BEEA COc1cc([C@H](C#N)CC#N)cc(OC)c1OC 398622 AUPWVJCFNZPIAG-VIFPVBQESA-N 246.266 2.233 30 50 BEEA N#Cc1cccn1Cc1ccccc1[N+](=O)[O-] 1399571 ZAASDMKGNSYXQD-UHFFFAOYSA-N 227.223 2.316 30 50 BEEA N#Cc1cccc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@@H]21 226899420 AKXRGWQPLHQHOZ-GAFUQQFSSA-N 240.262 2.097 30 50 BEEA Cc1cc(F)c(F)cc1OC[C@H]1CO1 306423555 BLYVQQVOCJMYJF-SSDOTTSWSA-N 200.184 2.051 30 50 BEEA C=C(C)C[C@H](C)C(=O)NCc1cncc(OC)c1 585128061 QSERPDKKFZSHPN-NSHDSACASA-N 248.326 2.309 30 50 BEEA CC#CC(=O)N[C@H](C)c1cc(F)ccc1N(C)C 1305984523 JIQSCYOOQQWBTD-SNVBAGLBSA-N 248.301 2.092 30 50 BEEA C/N=C(/S)Nc1ccc([N+](=O)[O-])cc1C 13497020 UBCPXMVLQXATFN-UHFFFAOYSA-N 225.273 2.231 30 50 BEEA C[Si](C)(C)C#Cc1cccc2c1C(=O)C(=O)N2 169916305 UVWXRUVMUGSXJG-UHFFFAOYSA-N 243.338 2.050 30 50 BEEA