smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC1(C)CC(C)(C)[C@H]2O[C@H]21 85398783 QIDAILJVYHXALV-KNVOCYPGSA-N 140.226 2.210 30 40 AEEB Cc1ccc(F)cc1C#CC[C@@H](C)O 95632420 JPFIALAVMCGEKG-SNVBAGLBSA-N 192.233 2.257 30 40 AEEB C=CCCCC[C@@H]1CO1 2016589 UKTHULMXFLCNAV-MRVPVSSYSA-N 126.199 2.132 30 40 AEEB biogenic,in-vitro CC[C@@H](C)Oc1cc(C#N)ccn1 48264520 PRGOOZYYBRKHKN-MRVPVSSYSA-N 176.219 2.131 30 40 AEEB in-vitro CSc1ccc(OC[C@@H]2CO2)cc1 59496516 QLDXAZRKYDWGGF-SECBINFHSA-N 196.271 2.186 30 40 AEEB COc1c(C)ccc(C)c1C#N 57339713 BQBKGWRSAPEOFV-UHFFFAOYSA-N 161.204 2.184 30 40 AEEB N#Cc1ccc2c(c1)[C@@H]1C[C@H]3[C@@H]2[C@@]13C#N 101003272 DOUYHVRLJRNOMQ-RVMXOQNASA-N 192.221 2.283 30 40 AEEB CCCCCCCCC(CO)CO 1764444 ZZJCWGKTESNSGK-UHFFFAOYSA-N 188.311 2.338 30 40 AEEB C/C(=N\O)c1ccc(/C(C)=N/O)cc1 16951323 ZTPGKYXCUIPQGC-MKICQXMISA-N 192.218 2.083 30 40 AEEB Fc1cccc(F)c1[C@@H]1CO1 18344987 HKEQMAWILPCWGK-ZETCQYMHSA-N 156.131 2.036 30 40 AEEB in-vitro COc1ccccc1[C@H]1C[C@H]1C#N 41198609 WCLNQJRDOAPXQC-WPRPVWTQSA-N 173.215 2.322 30 40 AEEB CC1(C)[C@]2(C)CC[C@@]1(CC#N)C[C@@H]2O 72207015 ZORZZHGXFWSKTD-MVWJERBFSA-N 193.290 2.477 30 40 AEEB C=CCCC(=O)OC(C)(C)C 1755437 ZGQQQFWPVOPRSG-UHFFFAOYSA-N 156.225 2.294 30 40 AEEB C=C(C)C(=O)NC1CCCCC1 2555340 JBLADNFGVOKFSU-UHFFFAOYSA-N 167.252 2.011 30 40 AEEB C=C(C)CCCCC(=O)O 2579548 LLEPSQPKESZELY-UHFFFAOYSA-N 142.198 2.208 30 40 AEEB N#Cc1cc(F)cc2cc[nH]c12 2525093 JZPYATWYHRJOAJ-UHFFFAOYSA-N 160.151 2.179 30 40 AEEB in-vitro C/C(=N\O)c1ccc2[nH]ccc2c1 12416911 OVIMWMKWQSVUSE-KPKJPENVSA-N 174.203 2.366 30 40 AEEB C=CC[C@H]1CCCC[C@H]1O 36437581 SBIOKFOCGZXJME-DTWKUNHWSA-N 140.226 2.114 30 40 AEEB CC(C)CCO/N=C\c1ccccn1 4577914 MZJMRIJVYKXBNB-LCYFTJDESA-N 192.262 2.478 30 40 AEEB C=CCn1cc(CN)c2ccccc21 62702023 OOKYDNKVAWTUIS-UHFFFAOYSA-N 186.258 2.286 30 40 AEEB C#C[C@@H](N)c1cccc(C(F)(F)F)c1 83945030 XOQKJWUTBVOTNZ-SECBINFHSA-N 199.175 2.338 30 40 AEEB C=C(C)[C@H]1CC[C@@H](C)C[C@H]1O 3860536 ZYTMANIQRDEHIO-OPRDCNLKSA-N 154.253 2.360 30 40 AEEB biogenic,in-man CC1=NOC(=O)/C1=C\c1cccs1 12410492 CYAUGHRTEGIPJE-YVMONPNESA-N 193.227 2.064 30 40 AEEB CC#CC#Cc1cccs1 16138533 GTILCYNWGHYAAW-UHFFFAOYSA-N 146.214 2.123 30 40 AEEB C[C@@H]1CC(=O)C=C(Cl)C1 22126743 RQWGKEUBPFDQRF-YFKPBYRVSA-N 144.601 2.108 30 40 AEEB N#Cc1cc(N)c2ccccc2c1 34345296 XCJZOOWUCHTLMX-UHFFFAOYSA-N 168.199 2.294 30 40 AEEB N#CC[C@@H](C#N)c1ccc(F)cc1 41198796 HBTZKWYCQIRLLQ-VIFPVBQESA-N 174.178 2.347 30 40 AEEB C=C1CC[C@](C)(C(=O)C(=O)O)C1(C)C 72207027 DBPXULKZAUKSKC-LLVKDONJSA-N 196.246 2.023 30 40 AEEB O/N=C1/CCOc2c(Cl)cccc21 102824055 FNEVNPSAIGUKCW-FLIBITNWSA-N 197.621 2.301 30 40 AEEB Cc1ccc(Cn2cccc2C#N)o1 124199564 HJYWWFYFESTLTG-UHFFFAOYSA-N 186.214 2.310 30 40 AEEB Cc1nc(C2CC2)ccc1C#N 725327085 YRGKZGGCCCLUKM-UHFFFAOYSA-N 158.204 2.139 30 40 AEEB N#CCCNCc1ccccc1Cl 19736868 FYHLZGLZXYOLPA-UHFFFAOYSA-N 194.665 2.343 30 40 AEEB N#C[C@H](C[C@@H]1CO1)c1ccccc1 77312407 VQSRPYDEVXQYKT-WDEREUQCSA-N 173.215 2.083 30 40 AEEB in-vitro CC1(C)[C@@H]2CC[C@@]1(C)C(=N\O)/C2=N/O 100956422 JCFJSQZXNOMXCP-CBWCSFHZSA-N 196.250 2.103 30 40 AEEB C(=N\c1ccccn1)\c1ccco1 104954774 ZPETXEXCDQPGMP-WQLSENKSSA-N 172.187 2.425 30 40 AEEB C#CCNc1ccc(Cl)cc1C#N 52858322 WSXKXXSSMVNRDS-UHFFFAOYSA-N 190.633 2.257 30 40 AEEB CC(C)(C#N)c1ccccc1N 82046529 UGRUQWUBYMBZKU-UHFFFAOYSA-N 160.220 2.070 30 40 AEEB Cc1cc(C#CC[C@H](C)O)ccc1F 95632375 SORGQJWEOFUFKN-JTQLQIEISA-N 192.233 2.257 30 40 AEEB C/C(=N/O)[C@@H]1C[C@H]2C=C[C@H]1C2 101156627 BKMAIDRLVDHVHD-FHWSAXHRSA-N 151.209 2.049 30 40 AEEB N#CC[C@@H]1CC=CCC1 4994803 DTAVQLQPRZSLID-MRVPVSSYSA-N 121.183 2.256 30 40 AEEB O/N=C1/C[C@H]2CCCC[C@H]2C/C1=N\O 17313054 RCHRHPOKTAVMAL-NGNXFUBXSA-N 196.250 2.247 30 40 AEEB C=C[C@@H](N)c1ccc(F)cc1 39088431 SAZVKEQJUIEVBX-SECBINFHSA-N 151.184 2.012 30 40 AEEB CCO/C=C1/CCCCCC1=O 82556809 YCIMIXRXIUJUAI-HJWRWDBZSA-N 168.236 2.440 30 40 AEEB CC(C)=NCc1csc(C)n1 15079916 PNRBUPBOUFTROV-UHFFFAOYSA-N 168.265 2.432 30 40 AEEB CC[C@@H](C#N)c1ccccn1 22015363 LPJLBOSAMLFOSV-QMMMGPOBSA-N 146.193 2.099 30 40 AEEB C[Si](C)(C)C#CC1CCOCC1 307658928 DPXLIPZMSBUTFI-UHFFFAOYSA-N 182.339 2.294 30 40 AEEB CC(C)(C)C[C@]1(C)CO1 4411159 WZHRVCOCPMCGEA-MRVPVSSYSA-N 128.215 2.212 30 40 AEEB C=CCC(O)(CC=C)C(F)(F)F 38312409 XDRMYQUAJBDWFZ-UHFFFAOYSA-N 180.169 2.432 30 40 AEEB in-vitro CC(C)c1cc(C#N)ccn1 5138429 HSDPZZMLYGAUFQ-UHFFFAOYSA-N 146.193 2.077 30 40 AEEB COc1ccc([C@@H]2C[C@@H]2C#N)cc1 39089826 CHVRMAGICVCWMS-KOLCDFICSA-N 173.215 2.322 30 40 AEEB C=C[C@H]1C[C@@H]1NC(=O)OC(C)(C)C 39094434 ROFOIYIUNVJFOE-YUMQZZPRSA-N 183.251 2.086 30 40 AEEB N#Cc1nnc2ccccc2c1Cl 45928979 QGKKAKSMBUIJMS-UHFFFAOYSA-N 189.605 2.155 30 40 AEEB in-vitro CCN1c2ccccc2CC[C@H]1C=O 96510401 WDPFPMBQNGXDDO-NSHDSACASA-N 189.258 2.027 30 40 AEEB CCCCC(C)=NO 255004254 WHXCGIRATPOBAY-UHFFFAOYSA-N 115.176 2.027 30 40 AEEB O=C[C@@H]1C[C@H]1c1ccc(F)cc1 63772328 AYYCJDWIXBZFRT-WPRPVWTQSA-N 164.179 2.128 30 40 AEEB in-vitro C=CC(=O)c1ccc(N)c(OCC)c1 95883279 JCBCJQLJWOTLMQ-UHFFFAOYSA-N 191.230 2.036 30 40 AEEB O/N=C1\c2ccccc2-c2ncccc21 100334711 NWAOQEFDCMNPGW-WYMLVPIESA-N 196.209 2.289 30 40 AEEB O=C1CS/C1=C/c1ccccc1 1721409 MUCLRHFDBFHRKO-UXBLZVDNSA-N 176.240 2.343 30 40 AEEB N#Cc1cnc2sccc2c1 32198786 IOVJNINZHOJSDD-UHFFFAOYSA-N 160.201 2.168 30 40 AEEB in-vitro CN1CC[C@H](C#N)c2ccccc21 34540468 ZGULSESLFUXZGL-SECBINFHSA-N 172.231 2.134 30 40 AEEB in-vitro N#Cc1ccc2cccc(F)c2n1 62566662 APBZCWBOMASIMR-UHFFFAOYSA-N 172.162 2.246 30 40 AEEB Cc1cc(Cl)ccc1C#CCCO 95633420 FVPXCFPPJLRGIX-UHFFFAOYSA-N 194.661 2.382 30 40 AEEB C=CCn1c(C)cc(CC)c1C(=O)O 78405389 MGUJDBLQHSTRPG-UHFFFAOYSA-N 193.246 2.243 30 40 AEEB C[C@H](OC[C@H]1CO1)c1ccc(F)cc1 95096293 BGULQVZEMPBEHZ-KWQFWETISA-N 196.221 2.302 30 40 AEEB O/N=C/c1ccnc2ccccc12 100468461 ALQUTEKNDPODSS-KPKJPENVSA-N 172.187 2.043 30 40 AEEB Cc1ccncc1NC(C)(C)C#N 225737916 GHRAJASYRKNRGN-UHFFFAOYSA-N 175.235 2.104 30 40 AEEB CC(C)CCCC#N 2016731 CHWIKAJVZUSSML-UHFFFAOYSA-N 111.188 2.336 30 40 AEEB CCCCCCCOC[C@H]1CO1 2569692 INSCMIFABOJDRE-JTQLQIEISA-N 172.268 2.372 30 40 AEEB CCC[C@@H](CC=O)SC 33506402 VIVJHDGDCOQORO-ZETCQYMHSA-N 146.255 2.107 30 40 AEEB endogenous,in-man C[C@H](C#N)OCc1ccccc1 39245410 WMTDTLARWPQXKM-SECBINFHSA-N 161.204 2.115 30 40 AEEB COCC1(C#N)CCCCC1 62498465 YCRALFLVMUJGTB-UHFFFAOYSA-N 153.225 2.107 30 40 AEEB in-vitro C=C(C)[C@H]1CC[C@]2(C)N[C@H]2C1 169797739 VZDOAGOKIUOLFX-GUBZILKMSA-N 151.253 2.093 30 40 AEEB ON=CCc1c[nH]c2ccccc12 256015899 ZLIGRGHTISHYNH-UHFFFAOYSA-N 174.203 2.170 30 40 AEEB CC(=O)Nc1ccc(Cl)cc1C#N 346121 DFMKFKOKYCOMHD-UHFFFAOYSA-N 194.621 2.170 30 40 AEEB C[C@@H](C=O)CCc1ccccc1 1849637 RLFLIPVJQTWXKR-SNVBAGLBSA-N 162.232 2.454 30 40 AEEB endogenous,in-man CC/C(=N/O)c1ccc(C)cc1O 5414435 JBTSJPMTROFANI-LUAWRHEFSA-N 179.219 2.289 30 40 AEEB Cc1c(C#N)c(=N)oc2ccccc12 5832848 IFYWXSYHMKSWQH-UHFFFAOYSA-N 184.198 2.092 30 40 AEEB Cc1c(C#N)c(C)c(C#N)c(C)c1C#N 6068706 WURVTDKUHZJPJX-UHFFFAOYSA-N 195.225 2.227 30 40 AEEB O=CCCc1cncc2ccccc12 70739045 YVBBCLZGOWRLRC-UHFFFAOYSA-N 185.226 2.366 30 40 AEEB N#CCCC(=O)c1cccnc1Cl 2392720 JLVICPHSNYPCOT-UHFFFAOYSA-N 194.621 2.221 30 40 AEEB CC[C@H](C#N)c1ccccn1 22015367 LPJLBOSAMLFOSV-MRVPVSSYSA-N 146.193 2.099 30 40 AEEB C#C[C@H](N)c1cccc2ccccc12 83946812 KDILKOZIAUMUKM-ZDUSSCGKSA-N 181.238 2.473 30 40 AEEB CC(C)[C@@H](O)C#Cc1cccs1 95632798 MWBUVZBMYOQENQ-JTQLQIEISA-N 180.272 2.117 30 40 AEEB Cc1cc(C)cc(C#C[C@H](C)O)c1 95633049 FUUYOKDQSHWKPP-NSHDSACASA-N 174.243 2.036 30 40 AEEB Fc1cccc2c1CC[C@@H]1O[C@@H]21 100234946 QSUPFUXMGGTZSY-UWVGGRQHSA-N 164.179 2.212 30 40 AEEB O/N=C(\Cl)c1ccccc1F 100641604 RYFCDAXBGQWNIC-YFHOEESVSA-N 173.574 2.200 30 40 AEEB C#C[C@]1(O)C[C@H]2CC[C@@]1(C)C2(C)C 100938328 AXIWZGXZGAUBSU-USWWRNFRSA-N 178.275 2.197 30 40 AEEB CC1(C)[C@@H]2CC[C@]1(C)C(=N/O)/C2=N/O 102802623 JCFJSQZXNOMXCP-OUSLFDLPSA-N 196.250 2.103 30 40 AEEB CC(=O)/C(C)=N/OCc1ccccc1 16922871 RPKHFQXMFPSMJO-FMIVXFBMSA-N 191.230 2.168 30 40 AEEB CC1=CC(=O)c2c(C)cccc2C1=O 30836200 FMAJEZFADLOKFJ-UHFFFAOYSA-N 186.210 2.320 30 40 AEEB COc1cccc(C/C(C)=N/O)c1 100372413 DIUSZUAXFPQDCT-DHZHZOJOSA-N 179.219 2.088 30 40 AEEB C=C1CCCC(O)CCC1 1714619 CYYVAEMSJDIWJQ-UHFFFAOYSA-N 140.226 2.258 30 40 AEEB C=CCNc1nc(C)c(C(C)=O)s1 6069124 MGEBUCFVHUZVRV-UHFFFAOYSA-N 196.275 2.252 30 40 AEEB C=CCn1c(C)cc(C=O)c1C 20216390 ZLRZHWVHSXANOB-UHFFFAOYSA-N 163.220 2.103 30 40 AEEB CCC1CCC2(CC1)CO2 55026919 IPQFRFWDCRQKIM-UHFFFAOYSA-N 140.226 2.356 30 40 AEEB C#Cc1ccc2cccnc2c1 82046784 TYEQAXHHXXPDJP-UHFFFAOYSA-N 153.184 2.216 30 40 AEEB O/N=C\c1ccc(Cl)cc1F 100046402 XLNHUSXTEMVHPB-WMZJFQQLSA-N 173.574 2.287 30 40 AEEB in-vitro C#Cc1ccc(-c2cnn(C)c2)cc1 585144202 HKBJWVMLHVQFJG-UHFFFAOYSA-N 182.226 2.068 30 40 AEEB N#Cc1ccc(NC=O)c2ccccc12 332316 WUAHLOYWQDRHPS-UHFFFAOYSA-N 196.209 2.280 30 40 AEEB C[C@@H](O)C#Cc1cccc(Cl)c1 22203252 KYIGKXWPMLPKEC-MRVPVSSYSA-N 180.634 2.072 30 40 AEEB CC1(C)C[C@@H](O)C[C@@](C)(C#N)C1 39038442 HMDNMVQAFLZLGY-PSASIEDQSA-N 167.252 2.087 30 40 AEEB N#CCCOc1c(F)cccc1F 88190324 UVFIWHPWONVLQV-UHFFFAOYSA-N 183.157 2.257 30 40 AEEB C=CCOCc1cccc(C=O)c1 95738599 JHWJMMWLDZFDQV-UHFFFAOYSA-N 176.215 2.202 30 40 AEEB C=C(C)COC(=O)c1ccccc1 1674336 LQLOHAJUXSDIGF-UHFFFAOYSA-N 176.215 2.420 30 40 AEEB C=CCC#CCCC 2564076 ICBXOVYWGIDVQO-UHFFFAOYSA-N 108.184 2.366 30 40 AEEB CC(C)(C)C(=O)C[S+]1CCCC1 4371209 SEPPOLVJLKCJDB-UHFFFAOYSA-N 187.328 2.014 30 40 AEEB CC(=O)/C=C\c1ccc(F)cc1 33364682 IXOKEPVAYTWJGM-IHWYPQMZSA-N 164.179 2.428 30 40 AEEB C=NC1CCCCC1 1737342 VRGFVVJBTIHZBR-UHFFFAOYSA-N 111.188 2.020 30 40 AEEB CN(C)/C=C\C(=O)c1cccs1 12368741 NXYSVZGMDFMOJJ-WAYWQWQTSA-N 181.260 2.006 30 40 AEEB N#C[C@H]1CCCC(F)(F)C1 107257934 QGNNVIVNKNEVMT-LURJTMIESA-N 145.152 2.335 30 40 AEEB in-vitro N#Cc1ccc(C(=O)C(F)F)cc1F 307547118 LDYDLNKLECZLHO-UHFFFAOYSA-N 199.131 2.145 30 40 AEEB Cc1nc(Cl)c(C#N)c(C#N)c1C 553274 DCXMAZLPAPJUQY-UHFFFAOYSA-N 191.621 2.095 30 40 AEEB C=C(C)[C@H]1CC=C(C(=O)OC)CC1 4976261 JMMLJZJUVKEVCK-VIFPVBQESA-N 180.247 2.462 30 40 AEEB N#Cc1nc(C(F)(F)F)ccc1F 47218641 SDQXHCGCDWBMFF-UHFFFAOYSA-N 190.099 2.111 30 40 AEEB Cc1ccccc1[C@@H](C)OC[C@@H]1CO1 95096335 YCZJTSGFQCTEIA-GHMZBOCLSA-N 192.258 2.471 30 40 AEEB N#Cc1c[nH]c2cc(Cl)ncc12 95919800 XSKAMWCVBVCUDF-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB in-vitro O=C1C[C@H](C(F)(F)F)CC(O)=C1F 953113993 YYFPLGUSDNNVCL-GSVOUGTGSA-N 198.115 2.267 30 40 AEEB N#CCN1CCC[C@H]2CCCC[C@@H]21 35174894 BLOIDUVEBKSVSL-MNOVXSKESA-N 178.279 2.165 30 40 AEEB in-vitro N#C[C@H]1CCCN1Cc1ccccc1 70662354 UWHFYOCFQGYYIH-GFCCVEGCSA-N 186.258 2.175 30 40 AEEB in-vitro C=C[C@@H](Cc1ccccc1)C(=O)O 75566511 MNZZWRMTHMXOND-JTQLQIEISA-N 176.215 2.116 30 40 AEEB O/N=C1/CCC[C@@H]1c1ccccn1 100629577 YIBHBZRESNEYMH-GLFQRJSBSA-N 176.219 2.179 30 40 AEEB CC1(C)CCCC/C1=N/O 104100296 SJMQCPHPTFSSRN-CLFYSBASSA-N 141.214 2.417 30 40 AEEB N#CC[C@H]1CC(F)(F)C1(F)F 20285652 BJHVLMUITSVYQT-BYPYZUCNSA-N 167.105 2.191 30 40 AEEB C/C(=N\O)C(=O)c1cccc(Cl)c1 59451973 JPDFPMKNWYXTDS-IZZDOVSWSA-N 197.621 2.373 30 40 AEEB in-vitro ON=C1CC=CCC(=NO)CC=CC1 705948171 ZXVUZKUGVNRSKY-UHFFFAOYSA-N 194.234 2.333 30 40 AEEB CN1/C(=N/O)c2cccc3cccc1c23 100451388 UJHGVKSRLMQLBM-OUKQBFOZSA-N 198.225 2.425 30 40 AEEB C/N=C(\Cl)c1cccs1 104970665 XGCAAJUHUDYVDJ-VURMDHGXSA-N 159.641 2.363 30 40 AEEB in-vitro [N-]=[N+]=Nc1ccc(C=NO)cc1 254352415 SUFQWHXIOMEMBH-UHFFFAOYSA-N 162.152 2.437 30 40 AEEB C[C@H](O)C#C[C@]1(C)CCCC(C)(C)O1 286595 PCGPJMKCVJTOHT-JQWIXIFHSA-N 196.290 2.108 30 40 AEEB biogenic CCC(=O)c1ccccc1C#N 1577508 RHWZMPUGKUQVIH-UHFFFAOYSA-N 159.188 2.151 30 40 AEEB CNc1c(C)cc(C#N)cc1C 1870675 ZCTOBVIKBPSRST-UHFFFAOYSA-N 160.220 2.217 30 40 AEEB C(=N/c1cccnc1)\Nc1cccnc1 5590646 BUULFMPFKKBWSF-UHFFFAOYSA-N 198.229 2.249 30 40 AEEB CCCCn1c(C=O)cc(C#N)c1C 225300923 DOLWNUODNDSYQV-UHFFFAOYSA-N 190.246 2.281 30 40 AEEB CN(C)/N=C/c1c[nH]c2ccccc12 1604761 IGCYHNLYDPAGKX-MDWZMJQESA-N 187.246 2.063 30 40 AEEB Cc1ccc(CCC=O)cc1 1680834 ABGZWIFTZXUDGF-UHFFFAOYSA-N 148.205 2.127 30 40 AEEB C=CC[C@H](O)CCCC 1765513 UZGCMRVEDHLBGY-QMMMGPOBSA-N 128.215 2.114 30 40 AEEB Cc1ccc([C@@H](C)C=O)cc1 1851036 JTZWVKUZBNHSSW-VIFPVBQESA-N 148.205 2.297 30 40 AEEB endogenous,in-man O/N=C1\CC[C@@H]2CCCC[C@H]12 8552830 XVCRTDFJYAUMOC-MXJIBWSFSA-N 153.225 2.417 30 40 AEEB CCC(=O)Nc1ccc(CC#N)cc1 13017588 GPJQCQGIUXEFBZ-UHFFFAOYSA-N 188.230 2.101 30 40 AEEB CC1(C)C[C@H](O)C[C@@](C)(C#N)C1 39038441 HMDNMVQAFLZLGY-WCBMZHEXSA-N 167.252 2.087 30 40 AEEB COC[C@H](C)Nc1cccc(C#N)c1 53172246 GIFQKAINHDYWSB-VIFPVBQESA-N 190.246 2.005 30 40 AEEB N#C[C@@H](c1ccccc1)[C@@H]1CCCN1 72266375 BUCKQFGUNZIRTE-RYUDHWBXSA-N 186.258 2.046 30 40 AEEB C=CCOCc1ccc(C=O)cc1 95738598 FAWLNHRXGPSAPD-UHFFFAOYSA-N 176.215 2.202 30 40 AEEB C[C@H](C#N)[C@@H](C)N[C@@H]1CSC1(C)C 306825246 WLZHWJXBULCOOP-IWSPIJDZSA-N 198.335 2.018 30 40 AEEB N#CCCOc1ccc(F)c(F)c1 35133745 MFPVDNLGQHZXCW-UHFFFAOYSA-N 183.157 2.257 30 40 AEEB C[C@@H]1CC[C@](C)(C=O)C1 217890341 MZGZBRGBFPNHCH-SFYZADRCSA-N 126.199 2.012 30 40 AEEB N#CCn1c(Cl)cc2cccnc21 238557083 OSEJEQVICCYPGM-UHFFFAOYSA-N 191.621 2.213 30 40 AEEB CC1(C)C/C(=N/O)c2ccoc2C1 12410262 AHZHWHYDFRBPHT-FLIBITNWSA-N 179.219 2.430 30 40 AEEB CC(C)c1nc(C#N)cs1 39134638 RAJHEWSVOUIBNC-UHFFFAOYSA-N 152.222 2.138 30 40 AEEB in-vitro COc1ccc(F)cc1CCS 58520484 MEHWFZCQBKDDNZ-UHFFFAOYSA-N 186.251 2.307 30 40 AEEB C=CCSC(=S)OCC 1665539 LXBSASZDVXJTBN-UHFFFAOYSA-N 162.279 2.227 30 40 AEEB CC1(C)CCC[C@](C)(C#N)O1 5415151 NMPGXAPZEWDEQW-SECBINFHSA-N 153.225 2.248 30 40 AEEB C[C@H](OC[C@@H]1CO1)c1cccc(F)c1 95096287 URCOUOCSUFLICY-GZMMTYOYSA-N 196.221 2.302 30 40 AEEB CCCc1ccc(C#N)n1CC 226025612 RNLHBSWBJBXWIY-UHFFFAOYSA-N 162.236 2.332 30 40 AEEB Cc1cc(F)c(CC#N)cc1[N+](=O)[O-] 307437312 RUSXFFGUNNDMSX-UHFFFAOYSA-N 194.165 2.108 30 40 AEEB CN1CCC/C1=N\c1ccccc1C#N 4534601 ZWJUPCATLCSTCO-WYMLVPIESA-N 199.257 2.314 30 40 AEEB N#CCc1cc(-c2ccccc2)[nH]n1 5819271 VOISDZHTKJQPAM-UHFFFAOYSA-N 183.214 2.143 30 40 AEEB CCc1ccc(OCC#N)cc1 11834361 GAKFTPQFKYDGGZ-UHFFFAOYSA-N 161.204 2.151 30 40 AEEB c1ccc(COCCC[C@H]2CO2)cc1 36438415 RXTUBUKGYMZYPJ-LBPRGKRZSA-N 192.258 2.382 30 40 AEEB COc1cc(F)c(F)cc1CC#N 39712990 HNVKOFRTAALTGO-UHFFFAOYSA-N 183.157 2.039 30 40 AEEB Cc1ccc(CC=O)c(F)c1F 43502235 FVQQSICHHUABDO-UHFFFAOYSA-N 170.158 2.015 30 40 AEEB Fc1ccc(CCS)cc1 58517724 VFYQSLCBRGDSNO-UHFFFAOYSA-N 156.225 2.298 30 40 AEEB Cc1c(Cl)cccc1C#CCCO 95631575 HJIZYHUVDJZXIP-UHFFFAOYSA-N 194.661 2.382 30 40 AEEB CC(C)(CO)/N=C\c1cccc(F)c1 100523453 CJSYCAXPAKWEQG-QPEQYQDCSA-N 195.237 2.016 30 40 AEEB C#Cc1ccc(OCC(F)F)cc1 169797013 FESSRWCHCFLODW-UHFFFAOYSA-N 182.169 2.312 30 40 AEEB CC[C@H](C=O)c1ccccc1 2043370 DIBSCKQIZZVKMG-SECBINFHSA-N 148.205 2.379 30 40 AEEB in-vitro CC(=O)C=C1CCCCC1 4429043 KVSOBMXTKPYCSG-UHFFFAOYSA-N 138.210 2.466 30 40 AEEB in-vitro CC(C)(C#N)Nc1ccc(Cl)nc1 225737820 UZFZPZNVVZKUBE-UHFFFAOYSA-N 195.653 2.449 30 40 AEEB N#Cc1ccc2cc3c(cc2c1)OCO3 1614408 IKDFUPGVIMSEPZ-UHFFFAOYSA-N 197.193 2.440 30 40 AEEB in-vitro C=C(C)C(=O)O[C@@H]1C[C@H]2CC[C@@H]1C2 2149856 SKKHNUKNMQLBTJ-IVZWLZJFSA-N 180.247 2.294 30 40 AEEB N#Cc1c(F)ccc(F)c1Cl 12359244 AREWFYUZFHLWNH-UHFFFAOYSA-N 173.549 2.490 30 40 AEEB in-vitro C[C@@H]1C[C@@H]1c1ccc(/C=N/O)o1 58659964 VZUDSGVZOPMZEU-YTMPCORTSA-N 165.192 2.211 30 40 AEEB N#CC(C#N)[C@@H](C#N)c1ccccc1F 96096219 YIJQQVFIZGDNIZ-SNVBAGLBSA-N 199.188 2.096 30 40 AEEB C(#Cc1ccccc1)CN1CCCC1 2325234 RMUXFGSBUMKISW-UHFFFAOYSA-N 185.270 2.134 30 40 AEEB CC(=O)n1cc(C#N)c2ccccc21 3165609 DVPZXKRSWOHZEF-UHFFFAOYSA-N 184.198 2.173 30 40 AEEB COc1cc(C)c(C)cc1C#N 36201067 WZTBLMAKLROSFI-UHFFFAOYSA-N 161.204 2.184 30 40 AEEB O=C1CC2(CCC2)CC(O)=C1F 953113999 ZUNBKDFOWOYZAE-UHFFFAOYSA-N 170.183 2.259 30 40 AEEB C=CCn1c(C)ccc1C 3261557 ZWPQQVLQEPTZJP-UHFFFAOYSA-N 135.210 2.291 30 40 AEEB C=CCNc1nc2cccnc2s1 5725838 IXTJOYDSPOCTSV-UHFFFAOYSA-N 191.259 2.289 30 40 AEEB C/C=C(\CC)[C@@](C)(C#N)C(=O)OCC 16925367 WAVPTSGBHYXWFQ-FZPLPXEFSA-N 195.262 2.436 30 40 AEEB O/N=C/c1nc2ccccc2s1 17024316 UXIOLCCKLQHTMD-WEVVVXLNSA-N 178.216 2.104 30 40 AEEB N#Cc1ccc(NC2CCCC2)nc1 19432390 CTOCJOPVFXSGBR-UHFFFAOYSA-N 187.246 2.308 30 40 AEEB O=C1CCCC[C@@]12CCC/C2=N\O 17862211 STJUKIWXBCKCHT-NGPGYTDTSA-N 181.235 2.130 30 40 AEEB O=C[C@H]1COc2ccc(Cl)cc2C1 62712470 HEAXCWYVYYFXGD-ZETCQYMHSA-N 196.633 2.090 30 40 AEEB CCCCCCCN1CCNC[C@@H]1C 100413417 NTKDYQPWPFYEFU-LBPRGKRZSA-N 198.354 2.251 30 40 AEEB CO[C@H](C#N)c1ccc(C)s1 85090903 VXOYKFYDGSXERX-SSDOTTSWSA-N 167.233 2.268 30 40 AEEB CC(C)(C)c1ccc(N)c(C#N)c1 91695967 FUXLXBOWPNXOJZ-UHFFFAOYSA-N 174.247 2.438 30 40 AEEB in-vitro C[C@H](O)[C@H](C)S[C@H](C)[C@@H](C)S 212553784 PHLKBLKTWMSFGF-FKSUSPILSA-N 194.365 2.196 30 40 AEEB endogenous,in-man C=CC[C@H](O)c1ccc(OC)c(F)c1 15441090 LICJOUKQRNVEPI-JTQLQIEISA-N 196.221 2.444 30 40 AEEB CCCOc1ccc(C#N)c(O)c1 72219810 BVBFPXGAABSVJP-UHFFFAOYSA-N 177.203 2.053 30 40 AEEB C[C@@H](O)C#Cc1ccc(Cl)c(F)c1 95633374 PQQIIUSZIPKYPF-SSDOTTSWSA-N 198.624 2.211 30 40 AEEB Cc1nn(CCC#N)c2ccccc12 96517701 XJFSNXDJFKRWIC-UHFFFAOYSA-N 185.230 2.258 30 40 AEEB in-vitro CCCCCc1c(N)cc(C#N)n1C 225850851 DSMNBOLQJHXBPM-UHFFFAOYSA-N 191.278 2.212 30 40 AEEB Cn1ccc2cccc(C#N)c21 12370802 AWHDVBPFISCVRT-UHFFFAOYSA-N 156.188 2.050 30 40 AEEB C=CCN(CC=C)CC[C@H](N)C(C)C 96523827 QXVRVQGOMHWRAA-LBPRGKRZSA-N 196.338 2.034 30 40 AEEB C=CC[C@H](O)c1ccc(OC)cc1 403960 JRKLDYQREJAUNQ-NSHDSACASA-N 178.231 2.305 30 40 AEEB CC1(C)C[C@@](C=O)(CCC#N)CCO1 5425515 GNFZNWGSMPERSH-LLVKDONJSA-N 195.262 2.064 30 40 AEEB C[C@@H](C#N)Nc1ccccc1 34592253 OBJMWYAZGBFFNS-QMMMGPOBSA-N 146.193 2.011 30 40 AEEB in-vitro N#Cc1ccc(-c2cccnc2)nc1 37626001 FNWSCQGLFYBYGY-UHFFFAOYSA-N 181.198 2.015 30 40 AEEB C#Cc1ccc([N+](=O)[O-])cc1Cl 104461075 MLFMEYAZGKRASL-UHFFFAOYSA-N 181.578 2.230 30 40 AEEB NCC#Cc1ccc(C(F)(F)F)cc1 37470981 JXEMKSBRONNHEI-UHFFFAOYSA-N 199.175 2.016 30 40 AEEB in-vitro C#CCOc1cccc(C)c1 41634656 CVTRRYVALLYFFO-UHFFFAOYSA-N 146.189 2.007 30 40 AEEB in-vitro N#Cc1ccc(Cl)c(Cl)n1 71256162 PDRSZXQBFCYYKZ-UHFFFAOYSA-N 173.002 2.260 30 40 AEEB CNC1=CC(=O)[C@]2(C)CC[C@@H]1C2(C)C 100363529 WQHCYIBYVPYNAO-UFBFGSQYSA-N 193.290 2.115 30 40 AEEB N#Cc1ccccc1-n1ccc(C=O)c1 1394832 VVYPZQZULJEHJU-UHFFFAOYSA-N 196.209 2.161 30 40 AEEB C[C@H]1C[C@@H](C)CC(C)(C)N1C[C@@H]1CO1 4721717 JCYSWPYWUBPCJJ-OUAUKWLOSA-N 197.322 2.284 30 40 AEEB N#CCc1ccc2ccccc2n1 20246424 UNFOICLZNBECOR-UHFFFAOYSA-N 168.199 2.301 30 40 AEEB in-vitro C=C[C@@H]1C[C@H]1NC(=O)OC(C)(C)C 39094436 ROFOIYIUNVJFOE-HTQZYQBOSA-N 183.251 2.086 30 40 AEEB Cc1cc(Cl)ccc1C#CC(=O)O 85396927 XPEHNKMJZOTYES-UHFFFAOYSA-N 194.617 2.085 30 40 AEEB C/C(=N\O)[C@@H]1C[C@H]2C=C[C@H]1C2 102448359 BKMAIDRLVDHVHD-HUTQZXEVSA-N 151.209 2.049 30 40 AEEB CC(C)=CCOc1ncccc1C#N 1775973024 CVQWECUOEUKXFF-UHFFFAOYSA-N 188.230 2.298 30 40 AEEB N#CCCC(=O)c1cccc(F)c1 2378521 YCVQQVZXSUCOFF-UHFFFAOYSA-N 177.178 2.312 30 40 AEEB N#CCCC(=O)c1cccc(C#N)c1 2378533 SDPJAKLACDFQBS-UHFFFAOYSA-N 184.198 2.045 30 40 AEEB C=CCSC(C)C 2560567 OJBPXSILEFOOQD-UHFFFAOYSA-N 116.229 2.314 30 40 AEEB biogenic,in-vitro C[C@H](S)c1ccncc1 34163200 GIPPXXPTVWLFAO-LURJTMIESA-N 139.223 2.072 30 40 AEEB C=CCCCOCC[C@@H]1CCCNC1 42771727 SJMDESICAXTNHZ-LBPRGKRZSA-N 197.322 2.359 30 40 AEEB N#Cc1c(N)sc2cc(F)ccc12 51943558 YFCBPFNUJGLSOW-UHFFFAOYSA-N 192.218 2.494 30 40 AEEB in-vitro CO/C=C/c1cccc(C#N)c1 88386902 AREQFTQQFARETK-AATRIKPKSA-N 159.188 2.175 30 40 AEEB N#Cc1cnc2ccncc2c1Cl 95534978 OBHRHJVZWWJAGD-UHFFFAOYSA-N 189.605 2.155 30 40 AEEB C=C(C)CP(=O)(OC)OC 98175084 FHCRJJBRTKJBEF-UHFFFAOYSA-N 164.141 2.048 30 40 AEEB CC1(C)C/C(=N\O)C[C@@]2(CC=NO2)C1 100334738 KLWQSMJZDUOEQT-MJWAUXSNSA-N 196.250 2.172 30 40 AEEB CC1(C)[C@]2(C)CC[C@@]1(CC#N)C[C@H]2O 108359150 ZORZZHGXFWSKTD-YUSALJHKSA-N 193.290 2.477 30 40 AEEB COc1cc(C=CC(C)=O)ccc1O 1857793032 AFWKBSMFXWNGRE-UHFFFAOYSA-N 192.214 2.003 30 40 AEEB N#Cc1c2c(c(N)c3c1CCC3)CCC2 1987974909 LEIOWNWZFAWDKL-UHFFFAOYSA-N 198.269 2.118 30 40 AEEB C=C[C@@H](C)[C@@](C)(O)C(C)C 2528308 MXUVULIBGSLKGS-BDAKNGLRSA-N 142.242 2.216 30 40 AEEB CC1(C)CC(=O)C(Cl)=C(O)C1 4521319 DGNMCZASYCDCQQ-UHFFFAOYSA-N 174.627 2.384 30 40 AEEB N#CC[C@@H]1CC(F)(F)C1(F)F 20285648 BJHVLMUITSVYQT-SCSAIBSYSA-N 167.105 2.191 30 40 AEEB CCO/C=C1/CCCCC1=O 39262518 WWMTWPZYVBEPOX-FPLPWBNLSA-N 154.209 2.050 30 40 AEEB OCCCC#Cc1cccc(Cl)c1 95631792 UTLDUSSDYJEMQU-UHFFFAOYSA-N 194.661 2.464 30 40 AEEB CCc1ccc(C#N)n1-c1ccccn1 225303005 AQICTWYDPKHJHV-UHFFFAOYSA-N 197.241 2.306 30 40 AEEB N#C[C@@H](CO)Cc1ccc(Cl)cc1 63064078 XUYUWBQKTKJMRD-VIFPVBQESA-N 195.649 2.015 30 40 AEEB C#CC[C@](C)(O)c1ccccc1F 63076727 AXMZJKCBQNGVRT-NSHDSACASA-N 178.206 2.057 30 40 AEEB Cc1sc(C)c(CC#N)c1CC#N 334343 XUFAENUEWAOKLR-UHFFFAOYSA-N 190.271 2.497 30 40 AEEB CC1(C)[C@H]2C[C@H]3O[C@@]3(C)C[C@H]21 3921418 AGHSZSJVJPSERC-WHQQTDPMSA-N 152.237 2.210 30 40 AEEB CCc1cccc(OC[C@@H]2CO2)c1 4200172 FXRJOSAKLOBJFS-LLVKDONJSA-N 178.231 2.027 30 40 AEEB in-vitro C(=N/Nc1ccccc1)\c1ccc[nH]1 37624291 CKXVOVJLHCFQAZ-UKTHLTGXSA-N 185.230 2.461 30 40 AEEB C=C(Cl)Cc1cccc(OC)n1 43209564 HNJDDLYSBBWBHF-UHFFFAOYSA-N 183.638 2.385 30 40 AEEB SCC1CCCC1 17013832 HBLUJTHFXFVJRN-UHFFFAOYSA-N 116.229 2.106 30 40 AEEB in-vitro N#C[C@@]1(Cl)C[C@H]2CC[C@@H]1C2 1598143 WPEOPSGMVYBPAE-RNJXMRFFSA-N 155.628 2.308 30 40 AEEB [N-]=[N+]=Nc1ccc(O)c(C(=O)O)c1 39262731 SKVAEUMUPPHZMU-UHFFFAOYSA-N 179.135 2.032 30 40 AEEB in-vitro C=CC[C@@H](C(=O)O)C(C)(C)C 39369340 ISDQHACGSZQURY-ZETCQYMHSA-N 156.225 2.309 30 40 AEEB in-vitro N#Cc1ccnc(OC2CC=CC2)c1 95919698 ZVDLTXVHCBKJPL-UHFFFAOYSA-N 186.214 2.051 30 40 AEEB ON=C/C=C\c1ccccc1 255004170 RUQDOYIAKHIMAN-QYMWSXQISA-N 147.177 2.160 30 40 AEEB c1ccc2c(c1)CC[C@@H]1O[C@@H]21 1694738 ZWBOIOUXXAJRAU-UWVGGRQHSA-N 146.189 2.073 30 40 AEEB Cc1ccc(C[C@H](C)C=O)cc1 2046170 SGVBCLGVIOFAFT-JTQLQIEISA-N 162.232 2.373 30 40 AEEB endogenous,in-man CC(=O)[C@@H]1C(=O)C=C(C)CC1(C)C 19701711 CIPBNUHJZOLSBV-SNVBAGLBSA-N 180.247 2.137 30 40 AEEB biogenic N#Cc1cccnc1OCC1CCC1 47478162 NHEAGMUCUMTRLB-UHFFFAOYSA-N 188.230 2.132 30 40 AEEB C=C1C2C=C[C@@H]3C1[C@@H]3C=C2 101002820 ODDFIEFZIRYLLI-XWJSGITJSA-N 130.190 2.161 30 40 AEEB C=C(c1ccccc1)[C@@H]1CCCN1 72207985 BZANMGAVELPDQG-LBPRGKRZSA-N 173.259 2.452 30 40 AEEB Cc1cc(Cl)ccc1C#C[C@H](C)O 95633426 JVVLZIKFQDCDLP-VIFPVBQESA-N 194.661 2.381 30 40 AEEB CCCCC#CCC[N+](C)(C)C 1595948 HSWIOKVWIFTDPH-UHFFFAOYSA-N 168.304 2.276 30 40 AEEB CC1(C)CCC(=NO)CC1 5119286 IJGLUXGAALWDOQ-UHFFFAOYSA-N 141.214 2.417 30 40 AEEB C=Cc1ccc(COC[C@H]2CO2)cc1 25559315 ZADXFVHUPXKZBJ-LBPRGKRZSA-N 190.242 2.245 30 40 AEEB C=CCC[C@@H]1CCCC1=O 34075434 UVBYUSXRCFFMLF-MRVPVSSYSA-N 138.210 2.322 30 40 AEEB O/N=C(\c1ccccc1)C(F)(F)F 101780329 TUKWYJVGKNCDJJ-KPKJPENVSA-N 189.136 2.427 30 40 AEEB in-vitro C(=N/c1ccccn1)\c1ccncc1 60035 FUEYMLXGDFEVRE-NTEUORMPSA-N 183.214 2.227 30 40 AEEB CCCCNCc1ccc(C#N)cc1 19907021 KCPOAWQFISFSFZ-UHFFFAOYSA-N 188.274 2.448 30 40 AEEB N#Cc1ccc(Cc2ccco2)[nH]1 226031920 HNBYTRFECOAJGL-UHFFFAOYSA-N 172.187 2.070 30 40 AEEB CC1(C)[C@H]2CC[C@@]1(C=O)C2 238242620 XKUCBTFMTYLIAM-CBAPKCEASA-N 138.210 2.012 30 40 AEEB O/N=C(/c1ccccc1)c1cccnc1 39203316 FGZWUGRXNSVUEQ-OWBHPGMISA-N 198.225 2.308 30 40 AEEB N#Cc1nccnc1-c1cccs1 77273566 UWENCQVUFPEKIH-UHFFFAOYSA-N 187.227 2.077 30 40 AEEB C[C@]12CO[C@]3(C#N)C[C@H]1CC[C@@]23C 100247344 XBMWCUVXCWPUQN-RCWTZXSCSA-N 177.247 2.105 30 40 AEEB CCCCCCCC[N+](C)(C)N 1670596 KPPBVDMLJKLFFG-UHFFFAOYSA-N 173.324 2.297 30 40 AEEB O=C1C=C(Cl)c2ccccc2C1=O 2552024 MJUCWPGQCKMILF-UHFFFAOYSA-N 192.601 2.032 30 40 AEEB CC[C@@]1(C)C[C@H](/C=N/O)CCO1 4811891 NZOIOLUZLZQUAZ-LIHZAOSCSA-N 171.240 2.042 30 40 AEEB C/N=C/c1cc([N+](=O)[O-])ccc1Cl 6880575 RIMIXPUTYBDXJY-BJMVGYQFSA-N 198.609 2.297 30 40 AEEB in-vitro C=CCC[C@H](CC)C(=O)O 39115813 FWUSTFBMWUQKDP-ZETCQYMHSA-N 142.198 2.063 30 40 AEEB C=CCNCc1cc(C)oc1C 85396639 XDRRPUZJJWUJJF-UHFFFAOYSA-N 165.236 2.172 30 40 AEEB CC(C)(C)c1cc(C#N)ccc1N 164835231 OHFQJRBPQHEPBX-UHFFFAOYSA-N 174.247 2.438 30 40 AEEB CC(C)/C=N/N=C/C(C)C 5452594 VKDRLYGAGSHPHD-NXZHAISVSA-N 140.230 2.355 30 40 AEEB C=CCOc1ccc(C)cc1C=O 20272572 IQLNYNZDMMYRNH-UHFFFAOYSA-N 176.215 2.372 30 40 AEEB SC(Cl)(Cl)Cl 85590271 ILSVYQNRDXIWLK-UHFFFAOYSA-N 151.445 2.244 30 40 AEEB in-vitro CCCC[C@@H](C=O)CCOC 575421908 CYVUESCECZIPJY-SECBINFHSA-N 158.241 2.028 30 40 AEEB C=CCNCC[C@@H]1CCCC[C@H]1OC 85396348 KQNLBHHVVYDUHK-NWDGAFQWSA-N 197.322 2.357 30 40 AEEB CC1=C(CCCO)/C(=N/O)CCC1 104149801 KCCBMYQKTUIAFW-ZHACJKMWSA-N 183.251 2.090 30 40 AEEB CC(/C=C/c1ccccc1)=N\N 12410234 WTOKDCWOHVRJHC-ANKZSMJWSA-N 160.220 2.034 30 40 AEEB N#Cc1cc(Cl)ncc1Cl 34089316 OZACVJUZLULNPG-UHFFFAOYSA-N 173.002 2.260 30 40 AEEB in-vitro Cc1ccc(C#CCCO)cc1C 37470710 LLGPFVSBFMYWMF-UHFFFAOYSA-N 174.243 2.037 30 40 AEEB C[Si](C)(C)C#CC1=CCCC1=O 169806735 WJWVMQINPWPOKY-UHFFFAOYSA-N 178.307 2.157 30 40 AEEB C[C@H](OCc1cccc(F)c1)[C@@H]1CO1 256052395 NDJHYKKRHXDPSZ-KWQFWETISA-N 196.221 2.130 30 40 AEEB Cc1ccc(C)c(CC#N)c1 1760298 HCELORQTHSKCQL-UHFFFAOYSA-N 145.205 2.370 30 40 AEEB in-vitro CO/N=C1/CCc2ccccc2N1 5729749 HGESVROEULDMNF-UHFFFAOYSA-N 176.219 2.005 30 40 AEEB N#Cc1ccc2ccccc2c1O 14492385 QKXUIBZLBWCUNU-UHFFFAOYSA-N 169.183 2.417 30 40 AEEB COc1ccccc1CCS 58518299 QYOITCNQVNCFTQ-UHFFFAOYSA-N 168.261 2.168 30 40 AEEB C#CCN[C@@H]1CCCc2ccccc21 96300822 KAKOSJKZQFWHRT-CYBMUJFWSA-N 185.270 2.287 30 40 AEEB in-vitro C=C(C)c1nccnc1Cl 585672795 DACGEPOEAWQROA-UHFFFAOYSA-N 154.600 2.163 30 40 AEEB C=C(C)C(=O)Nc1ccc(Cl)cn1 1387689 HZRSXEQDJATOOV-UHFFFAOYSA-N 196.637 2.250 30 40 AEEB C=C(C)C#CCCC 2579218 UOOFRLPCQNNECP-UHFFFAOYSA-N 108.184 2.366 30 40 AEEB CC(=O)[C@@H](C#N)c1ccc(F)cc1 3913644 BASLPLDKFVWJLO-SNVBAGLBSA-N 177.178 2.022 30 40 AEEB in-vitro C/C(=N\O)[C@@H]1C[C@@H]2C=C[C@H]1C2 5895945 BKMAIDRLVDHVHD-SYVKOAGUSA-N 151.209 2.049 30 40 AEEB N#Cc1ccc([C@H]2CCCCN2)cc1 44135444 AKYCNOVKLQGQGG-GFCCVEGCSA-N 186.258 2.373 30 40 AEEB C=CCCc1nc(C)c(C(=O)O)s1 75600003 FVKARVUDNAZUFN-UHFFFAOYSA-N 197.259 2.268 30 40 AEEB CNC1=CC(=O)[C@@]2(C)CC[C@H]1C2(C)C 100363525 WQHCYIBYVPYNAO-PRHODGIISA-N 193.290 2.115 30 40 AEEB CS/N=C(\c1ccccc1)N(C)C 104239514 CVUAGUOPXDUXOC-ZHACJKMWSA-N 194.303 2.273 30 40 AEEB CCCCC[n+]1cccc(C#N)c1 1723780 VLRYKLDPNPWQJX-UHFFFAOYSA-N 175.255 2.036 30 40 AEEB Cc1ccc(C#N)c2c1CCC2 1758093 DGRBGVCXMGQYPE-UHFFFAOYSA-N 157.216 2.355 30 40 AEEB in-vitro CSc1nc(C)nc(Cl)c1C#N 2539742 FCAZUZBAZMYJPW-UHFFFAOYSA-N 199.666 2.032 30 40 AEEB Cc1ccc(NC(=O)CS)cc1C 15416872 NRHZWRUPZNFVIR-UHFFFAOYSA-N 195.287 2.172 30 40 AEEB CC1(C)CCC(C=O)CC1 78210771 AAEIBLQPASHLSV-UHFFFAOYSA-N 140.226 2.402 30 40 AEEB in-vitro C=C/C=C\CC=C 79465610 CXHZYOISZDAYCU-ALCCZGGFSA-N 94.157 2.305 30 40 AEEB CC(C)(C)[Si](C)(C)C#CCO 195754838 BSFBEXRZAZEBTM-UHFFFAOYSA-N 170.328 2.030 30 40 AEEB CN(C)/N=C/c1nccc2ccccc12 1686495 HENATRRLDXGRTL-NTEUORMPSA-N 199.257 2.130 30 40 AEEB Cc1ccccc1-n1cc(C#N)cn1 66348539 PBHDAQCCLAAKPQ-UHFFFAOYSA-N 183.214 2.052 30 40 AEEB CC1(C)[C@@H]2C[C@@H]1C[C@H]1O[C@]21C 100019095 NQFUSWIGRKFAHK-IBCQBUCCSA-N 152.237 2.210 30 40 AEEB endogenous,in-man COc1cc(C#N)ccc1C1CC1 198877579 HFYJJYNAMVZSNF-UHFFFAOYSA-N 173.215 2.444 30 40 AEEB C=CCn1c(C)cc(C#N)c1C 226033501 XOWQCPWRJGELOJ-UHFFFAOYSA-N 160.220 2.163 30 40 AEEB CCc1ccccc1OC[C@@H]1CO1 4995182 KSIFCIGYWZLLRY-JTQLQIEISA-N 178.231 2.027 30 40 AEEB CCCOC(=O)[C@H]1OC12CCCCC2 5217986 KWURMIOPIOVMLP-SECBINFHSA-N 198.262 2.041 30 40 AEEB Cc1ccccc1[C@@H]1CO1 6071948 AUFMIJGTPFQWAN-VIFPVBQESA-N 134.178 2.066 30 40 AEEB in-vitro N#Cc1ccnc(Oc2cccnc2)c1 36904250 GJIMLHVBBQGTLH-UHFFFAOYSA-N 197.197 2.141 30 40 AEEB CC1(C)C2CCC1(C=O)CC2 75539726 JHFZWMAXDWJRKF-UHFFFAOYSA-N 152.237 2.402 30 40 AEEB O=C[C@H]1CC[C@H](C(F)(F)F)C1 108285796 ZGYDGJGKWNPOJB-WDSKDSINSA-N 166.142 2.164 30 40 AEEB C=Nc1ccc([N+](=O)[O-])c(N=C)c1 5601215 ZKDWWPRNULCLMF-UHFFFAOYSA-N 177.163 2.259 30 40 AEEB COc1ccc(C#CCl)cc1 32299376 ILJZGRRJJPWXBR-UHFFFAOYSA-N 166.607 2.243 30 40 AEEB O/N=C\c1nc2ccccc2s1 100173912 UXIOLCCKLQHTMD-UITAMQMPSA-N 178.216 2.104 30 40 AEEB Cc1cc(C)c2ccc(C#N)nc2c1O 215669433 LDGMRMVAMBRVDV-UHFFFAOYSA-N 198.225 2.429 30 40 AEEB N#CCCC1CC(F)(F)C1 584600207 CCQWSNXXEKJHCZ-UHFFFAOYSA-N 145.152 2.335 30 40 AEEB COc1c(F)ccc(CC#N)c1F 2527863 PIGPQZDSESOGIV-UHFFFAOYSA-N 183.157 2.039 30 40 AEEB [O-][N+]#Cc1ccc(C#[N+][O-])cc1 6130077 JRVRIUGIFUNROE-UHFFFAOYSA-N 160.132 2.044 30 40 AEEB Cc1cccc(CC#N)c1F 16159780 MYUFXNJTDAJZHR-UHFFFAOYSA-N 149.168 2.200 30 40 AEEB N#Cc1ncoc1NCc1ccccc1 27062044 RIQNTOAQEVLVOV-UHFFFAOYSA-N 199.213 2.158 30 40 AEEB C=CCc1c(Cl)nc(C)nc1NC 33889712 MPFXSVYHELXCRV-UHFFFAOYSA-N 197.669 2.209 30 40 AEEB N#Cc1ccc2oc(C(=O)O)cc2c1 38409885 UJQXZANNFIHPGV-UHFFFAOYSA-N 187.154 2.003 30 40 AEEB N#CCCSC(F)(F)F 91252550 NDROISWXDTZSMD-UHFFFAOYSA-N 155.144 2.153 30 40 AEEB CC1(C)[C@@H]2C[C@H]1CC[C@]21CO1 5765383 OUXAABAEPHHZPC-WEDXCCLWSA-N 152.237 2.212 30 40 AEEB biogenic C[C@@H](NC1CC1)c1ccc(C#N)cc1 19256542 BZWJXSZCYSSFNN-SECBINFHSA-N 186.258 2.371 30 40 AEEB O=CC12CCC(CC1)CC2 34139788 MPLAMJZRRHSDCU-UHFFFAOYSA-N 138.210 2.156 30 40 AEEB C[C@H](C#N)c1cccc(F)c1 37245415 VXLJRZFJNZUUMT-SSDOTTSWSA-N 149.168 2.453 30 40 AEEB C=C(C)c1cccc(C#N)c1N 39135337 LRSREJOANJPBMI-UHFFFAOYSA-N 158.204 2.174 30 40 AEEB C1C[C@H]2C[C@H]1C13OC21[C@@H]1CC[C@@H]3C1 101003382 UYAFBCVPXYNAND-NRHVMQQASA-N 176.259 2.354 30 40 AEEB C=CC(C)(C)Cl 2564187 KECJPTAJLDCQHM-UHFFFAOYSA-N 104.580 2.190 30 40 AEEB N#CC12CC(CN1Cc1ccccc1)C2 32629361 LDINPNZAWOGIII-UHFFFAOYSA-N 198.269 2.175 30 40 AEEB Cc1ccc(/C(N=[N+]=[N-])=N/O)cc1 38865428 JEKDFUVMGOISJB-FLIBITNWSA-N 176.179 2.441 30 40 AEEB C#Cc1ccnc2c(F)cccc12 685937175 CCCUDSGLFBXTNO-UHFFFAOYSA-N 171.174 2.355 30 40 AEEB C=CCOC(OCC=C)C(C)C 1653169 WCBOAGVUCGYFKW-UHFFFAOYSA-N 170.252 2.374 30 40 AEEB COc1ccc2sc(C#N)nc2c1 13538103 VGMJEBGREMDOBT-UHFFFAOYSA-N 190.227 2.177 30 40 AEEB Cc1ccccc1[C@H](C)OC[C@@H]1CO1 95096336 YCZJTSGFQCTEIA-WDEREUQCSA-N 192.258 2.471 30 40 AEEB C=CC[C@H](O)/C=C/c1ccco1 199532196 SPGZFSNPLFWDOI-UCUJLANTSA-N 164.204 2.230 30 40 AEEB C=C1CCC[C@H](CC(=O)O)C1 217618729 MASKCARAIVBMLX-QMMMGPOBSA-N 154.209 2.208 30 40 AEEB CC(/C=C/c1ccco1)=N\O 5566126 FQVOTFYZEZERCB-NNMZAIBHSA-N 151.165 2.143 30 40 AEEB in-vitro C/C(=N\O)C(C)(C)N1CCCCC1 5621290 FQQIIRYTVAKODV-PKNBQFBNSA-N 184.283 2.101 30 40 AEEB N#C[C@@H]1CCCc2cccnc21 39200189 CMGZNXXFTFOGBG-VIFPVBQESA-N 158.204 2.025 30 40 AEEB C=CCNc1ncnc2ccsc12 49933768 OQYQTVLTXWHLCJ-UHFFFAOYSA-N 191.259 2.289 30 40 AEEB C/C(C[C@H]1[C@@H](CC#N)C1(C)C)=N\O 96448083 LLLCJXVWGPQIJM-BNINYZKBSA-N 180.251 2.412 30 40 AEEB biogenic C1C[C@@H]2C[C@H]1C13OC21[C@@H]1CC[C@@H]3C1 104292399 UYAFBCVPXYNAND-NKIOINFDSA-N 176.259 2.354 30 40 AEEB N#CC1(c2ncccc2F)CC(F)C1 204729981 PYQZBJMJOBGAKX-UHFFFAOYSA-N 194.184 2.114 30 40 AEEB in-vitro CC(C)[C@@H](C#N)NC(=O)OC(C)(C)C 2243524 HWOVCNHAYAEVSJ-MRVPVSSYSA-N 198.266 2.059 30 40 AEEB in-vitro CCCCN(CCCC)C[C@H]1CO1 20485507 YGKXCLZSNFVFQR-NSHDSACASA-N 185.311 2.287 30 40 AEEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2C#N 100363319 OARQTPOKKFBNSD-FYBVGQRMSA-N 177.247 2.151 30 40 AEEB N#CCSc1ccccc1C(=O)O 3410593 BGIYVQLKALMPFX-UHFFFAOYSA-N 193.227 2.000 30 40 AEEB in-vitro C[C@@H]1C[C@@H]2C[C@H]1[C@@H](C#N)[C@@H]2C 3882236 MKFSLBADTQAFOB-IGORNWKESA-N 149.237 2.438 30 40 AEEB Cc1ccc(C)c(NC(=O)CS)c1 6814099 XONYMZLDBPFJIN-UHFFFAOYSA-N 195.287 2.172 30 40 AEEB C[C@H](CC#N)N(C)C(=O)OC(C)(C)C 62152118 WMRJUYQOWIETBX-MRVPVSSYSA-N 198.266 2.155 30 40 AEEB in-vitro C#Cc1ccc(CC)s1 86014423 YGSZGTTVMFZIEZ-UHFFFAOYSA-N 136.219 2.292 30 40 AEEB CCOc1ccc(/N=C\N(C)C)cc1 104392401 AAIKJGSGJCCZTH-XFXZXTDPSA-N 192.262 2.307 30 40 AEEB Cn1c(CCCC#N)nc2ccccc21 225294898 JFGKTLHJUJAUNS-UHFFFAOYSA-N 199.257 2.420 30 40 AEEB C=CC[C@@H](C)N[C@@H]1CSC1(C)C 379321381 BUBPJYORUFPNCW-RKDXNWHRSA-N 185.336 2.435 30 40 AEEB Cc1c(C#N)cnc(C(C)(C)C)c1C#N 337902 WWWKTWVQHJYRJN-UHFFFAOYSA-N 199.257 2.431 30 40 AEEB C/C(=N\N)c1ccc(Cl)cc1 5121187 IGMHTADUHJUTSD-IZZDOVSWSA-N 168.627 2.023 30 40 AEEB N#CCN1CCC[C@@H]2CCCC[C@@H]21 35174890 BLOIDUVEBKSVSL-QWRGUYRKSA-N 178.279 2.165 30 40 AEEB in-vitro N#CCc1cccc2cnccc12 39308846 RYLXJEWERMSCJV-UHFFFAOYSA-N 168.199 2.301 30 40 AEEB C=C[C@@](O)(c1ccccc1)C1CC1 139673267 AFFXDWNOWDAXQD-GFCCVEGCSA-N 174.243 2.470 30 40 AEEB O=C[C@@H]1CCC[C@@H](OC(F)(F)F)C1 953106081 NCSFHCSPPYOMIM-RNFRBKRXSA-N 196.168 2.281 30 40 AEEB COc1ccc([C@@H]2C[C@H]2C#N)cc1 41198626 CHVRMAGICVCWMS-ONGXEEELSA-N 173.215 2.322 30 40 AEEB CCc1nccn1[C@@H]1CCC/C1=N/O 100986908 BZJJWTBNIZAWQY-ZPBHHCQCSA-N 193.250 2.001 30 40 AEEB CC1(C)C2[C@@H]3CC[C@@H]2[C@H]2C[S+]1C[C@H]32 104068058 WCXKMBOBHLCCOT-JSSFIXNISA-N 195.351 2.299 30 40 AEEB CCCCCCCCNCC(=O)O 1603312 HEFYHDKCEOTPPW-UHFFFAOYSA-N 187.283 2.021 30 40 AEEB N#Cc1ccc(Cn2cccc2)cc1 8730524 PHDOLBTZSIIYSV-UHFFFAOYSA-N 182.226 2.408 30 40 AEEB Cc1[nH]ncc1-c1cccc(C#N)c1 31993508 PLOUJSWQJWBAFK-UHFFFAOYSA-N 183.214 2.257 30 40 AEEB C=CCNc1nc2cnccc2s1 40163710 OZGCIJOJWXGABE-UHFFFAOYSA-N 191.259 2.289 30 40 AEEB O=CC[C@@H]1CCOc2ccccc21 145536274 VAFAQRPMIWBARO-SECBINFHSA-N 176.215 2.142 30 40 AEEB COc1ccc([C@H]2O[C@H]2C)cc1 6067031 YUWWNQUBHDXKMT-XVKPBYJWSA-N 164.204 2.155 30 40 AEEB endogenous,in-man N#CCN1CCC[C@@H]2CCCC[C@H]21 35174887 BLOIDUVEBKSVSL-WDEREUQCSA-N 178.279 2.165 30 40 AEEB in-vitro N#CCc1ncccc1C(F)(F)F 44368456 LHDMNKDCBZZRNB-UHFFFAOYSA-N 186.136 2.166 30 40 AEEB C=CCOc1csc(C(=O)O)c1 85656567 RJMLDIAXZGQSGO-UHFFFAOYSA-N 184.216 2.011 30 40 AEEB C/N=C1\C[C@@H]2CCC[C@@H]1C2 104093456 BIGRDMVWLVWZOP-GAKMQHSGSA-N 137.226 2.267 30 40 AEEB Cc1cccc([C@H](C)C=O)c1 107157275 BQOMLDKKNSTBKM-SECBINFHSA-N 148.205 2.297 30 40 AEEB in-vitro CC(=O)O[C@H](C)c1cccc(C#N)c1 1666768 IERXFXLYNOKPDI-MRVPVSSYSA-N 189.214 2.182 30 40 AEEB C=C(C)[C@H]1Cc2[nH]nc(C)c2C1 8973279 LOSPRTHROBDWOS-MRVPVSSYSA-N 162.236 2.009 30 40 AEEB biogenic c1ccc(SC[C@H]2CO2)cc1 19863771 MYBWNWNBXBBZKW-MRVPVSSYSA-N 166.245 2.178 30 40 AEEB C=C(C)C#CCN1CCCCC1 19932717 RBVXJKOFMBSDJR-UHFFFAOYSA-N 163.264 2.052 30 40 AEEB C=C[C@H](O)CSc1ccccc1 90734309 VNCVKBPQHJPKEY-VIFPVBQESA-N 180.272 2.326 30 40 AEEB Cc1cc2c(cc1C)C(=O)C=CC2=O 1689559 XQSNCIHUBDBBFY-UHFFFAOYSA-N 186.210 2.239 30 40 AEEB C=CC[C@@H](N)c1cccc(OC)c1 42394881 BDPQAEAMVDJIIH-LLVKDONJSA-N 177.247 2.271 30 40 AEEB C[C@@H](S)c1cccnc1 26515328 ALEGZUHWDBXQAV-ZCFIWIBFSA-N 139.223 2.072 30 40 AEEB C[C@H]1CCC[C@@H](C=O)C1 34330548 VKKKNBBQMSBFCV-JGVFFNPUSA-N 126.199 2.012 30 40 AEEB in-vitro CCc1ccc(OC)c(C#N)c1 57339521 IKSCSNNIXYFQRV-UHFFFAOYSA-N 161.204 2.129 30 40 AEEB Cc1ccccc1-n1cnc(C#N)c1 217745839 MVXBMRRFNKNAGQ-UHFFFAOYSA-N 183.214 2.052 30 40 AEEB CON=C(C)c1cccs1 254632711 MVULPIMMDLDKBD-UHFFFAOYSA-N 155.222 2.119 30 40 AEEB N#CCC(=O)c1cc(F)c(F)cc1F 2579817 OXROCPTTWLHZCC-UHFFFAOYSA-N 199.131 2.200 30 40 AEEB C=CCn1c(CCCC)n[nH]c1=S 16851378 YYBIAHNDRSLNOD-UHFFFAOYSA-N 197.307 2.469 30 40 AEEB Cc1ccc(C(=O)/C=C\N(C)C)cc1 100255670 RRVBRKWQJVEFJN-HJWRWDBZSA-N 189.258 2.253 30 40 AEEB C[C@@H](OCc1cccc(F)c1)[C@H]1CO1 256052396 NDJHYKKRHXDPSZ-LDYMZIIASA-N 196.221 2.130 30 40 AEEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)O)C2 299206 JBNCRMFOHKBEFO-LDYMZIIASA-N 180.247 2.454 30 40 AEEB COc1ccc(CC#N)c(Cl)c1 12359137 UKYXNWLFQOJYNQ-UHFFFAOYSA-N 181.622 2.415 30 40 AEEB in-vitro C=C1C(=O)O[C@@]2(C)C(C)=C(C)[C@]12C 1558826 NCQCVWCLWWJFJS-MNOVXSKESA-N 178.231 2.214 30 40 AEEB C=CCC(=O)OC[C@H]1C[C@@H]2C=C[C@H]1C2 1677488 URKNPRYVBZUDLQ-OUAUKWLOSA-N 192.258 2.318 30 40 AEEB C/C(=N/O)C(=O)c1ccc(Cl)cc1 12495373 OGDUXQIKSLKHFR-WDZFZDKYSA-N 197.621 2.373 30 40 AEEB CC[C@H](C)NCc1cccc(C#N)c1 19881967 HWDXEEAWKIXCMO-JTQLQIEISA-N 188.274 2.446 30 40 AEEB C=CCc1ccccc1OCC#N 45919777 OUCUUBVNMYXWST-UHFFFAOYSA-N 173.215 2.317 30 40 AEEB Cc1cc(NC(C)C)ncc1C#N 72222997 IGJOKABCQDOAKX-UHFFFAOYSA-N 175.235 2.082 30 40 AEEB N#Cc1ccc(C2CC2)nc1S 82670960 VBWZJXIMOWRQFU-UHFFFAOYSA-N 176.244 2.119 30 40 AEEB Cc1ncc2c(c1C#N)CCCC2 5394142 UYVWSHLDVZTYQL-UHFFFAOYSA-N 172.231 2.141 30 40 AEEB COc1c(F)ccc(F)c1CC#N 75925798 MIERCGJJTBJVRF-UHFFFAOYSA-N 183.157 2.039 30 40 AEEB CCCCCCCC[C@@H](O)CN 100235319 BHWJEYCAUWCFDA-SNVBAGLBSA-N 173.300 2.057 30 40 AEEB N#Cc1cc(-c2ccccc2)on1 32006576 WAQUHZFQSIZZTA-UHFFFAOYSA-N 170.171 2.213 30 40 AEEB Cc1cc(C#N)c(C#N)cc1C 39201777 NNTKZPQZOSKWDE-UHFFFAOYSA-N 156.188 2.047 30 40 AEEB Cc1cc(C#N)cnc1NC(C)(C)C 72222920 YEZJPHODUBXZGF-UHFFFAOYSA-N 189.262 2.472 30 40 AEEB CN(C)c1ccc(CCS)cc1 95729283 UYUOUVNAQNCMOP-UHFFFAOYSA-N 181.304 2.225 30 40 AEEB COC(=O)[C@](C)(C#N)/C(C)=C/C(C)C 1600421 FMERZPGHMMIVDR-OALRPVAKSA-N 195.262 2.292 30 40 AEEB CC[C@]1(C)C[C@@H](/C=N/O)CCO1 4811893 NZOIOLUZLZQUAZ-UUFMJPOISA-N 171.240 2.042 30 40 AEEB C#CCN[C@@H](C)c1cccc(F)c1 19875657 IWKAATKBGRGETL-VIFPVBQESA-N 177.222 2.110 30 40 AEEB C#Cc1ccccc1CC 58626239 AXGGKLZJFFAHEK-UHFFFAOYSA-N 130.190 2.230 30 40 AEEB CCCc1ccc(C(=O)CC=O)cc1 101835697 FFBIWJFFVMXDBJ-UHFFFAOYSA-N 190.242 2.411 30 40 AEEB CC1(C)CCCC/C1=N\O 16920679 SJMQCPHPTFSSRN-VQHVLOKHSA-N 141.214 2.417 30 40 AEEB CC[C@@H](C#N)NCc1ccccc1 37939447 ADSJFWPQMKSORW-NSHDSACASA-N 174.247 2.078 30 40 AEEB C#Cc1cccc(OCC(=O)CC)c1 199731632 CPEZLMGKROWPGV-UHFFFAOYSA-N 188.226 2.026 30 40 AEEB N#CCC(=O)C1CC2(CCC2)C1 307215754 BIZISPBJTYQKSH-UHFFFAOYSA-N 163.220 2.049 30 40 AEEB SCCc1nc2ccccc2[nH]1 151864 RYZIBEDYAPAIOX-UHFFFAOYSA-N 178.260 2.035 30 40 AEEB in-vitro C#C[C@@H]1C[C@H]1c1ccccc1 85210700 NTSXPVAFKWNQIA-MWLCHTKSSA-N 142.201 2.423 30 40 AEEB CC(C)[C@H](O)C#Cc1cccs1 95632797 MWBUVZBMYOQENQ-SNVBAGLBSA-N 180.272 2.117 30 40 AEEB Cc1cc(C)cc(C#C[C@@H](C)O)c1 95633048 FUUYOKDQSHWKPP-LLVKDONJSA-N 174.243 2.036 30 40 AEEB Cc1cncc(Br)c1C#N 88189946 MZGUSIPDIMYQMW-UHFFFAOYSA-N 197.035 2.024 30 40 AEEB C=CC[C@@H](O)c1ccc(F)cc1 15441126 AOQVKBONTNGXJG-SNVBAGLBSA-N 166.195 2.435 30 40 AEEB O=C(CCS)OC1CCCCC1 34113993 LWSMMYQFTZHMIE-UHFFFAOYSA-N 188.292 2.182 30 40 AEEB COc1ccc(C)cc1C(=O)CC#N 52943663 YTXDLHUBSCGZJL-UHFFFAOYSA-N 189.214 2.100 30 40 AEEB C#CC[C@](C)(O)c1ccc(C)cc1 63076717 JTMZKYYCFPADAS-LBPRGKRZSA-N 174.243 2.226 30 40 AEEB C=CCc1ccc(F)c(C#N)c1 85650669 OHYCBLWDRUBFHB-UHFFFAOYSA-N 161.179 2.426 30 40 AEEB CCOc1ccccc1/C(C)=N\O 100011060 QYIVCSSWIYAODR-FLIBITNWSA-N 179.219 2.284 30 40 AEEB C[C@@H](F)COc1ccc(C#N)cc1 212795596 CKDFEZIJQUXSCY-MRVPVSSYSA-N 179.194 2.295 30 40 AEEB C=C1CCC[C@@H](CC(=O)O)C1 217618652 MASKCARAIVBMLX-MRVPVSSYSA-N 154.209 2.208 30 40 AEEB C[C@@H](O)C#C[C@@]1(C)CCCC(C)(C)O1 3882088 PCGPJMKCVJTOHT-ZYHUDNBSSA-N 196.290 2.108 30 40 AEEB biogenic CC(=O)C[C@@H](C#N)c1ccccc1 4462438 SLLVDQNEKNACOC-NSHDSACASA-N 173.215 2.273 30 40 AEEB C[C@H]1CC[C@H](C=O)[C@@H](C)C1 13626959 OMLOASXVBUNPTN-XHNCKOQMSA-N 140.226 2.258 30 40 AEEB N#C[C@H]1[C@H]2C=C[C@@H](CCC2)[C@H]1C#N 100437715 LYMMQARIUAOJJS-DBIOUOCHSA-N 172.231 2.252 30 40 AEEB C#C[C@]1(O)C[C@H](C(C)C)CC[C@@H]1C 104185822 UNRBJPBPUKHWSA-TUAOUCFPSA-N 180.291 2.443 30 40 AEEB biogenic C=CCc1ccc(O)cc1NC(C)=O 4086953 OXASBPCKARYQJK-UHFFFAOYSA-N 191.230 2.079 30 40 AEEB N#Cc1ccnc2c(F)cccc12 39140259 QNAZTKKHFFJFRL-UHFFFAOYSA-N 172.162 2.246 30 40 AEEB O=CC1(c2ccccc2F)CC1 58517972 GCGUHEPBRDNMAA-UHFFFAOYSA-N 164.179 2.056 30 40 AEEB CC#CC[C@@H](C(=O)O)c1ccccc1 83823158 CFIPPYCTQSMIIF-LLVKDONJSA-N 188.226 2.268 30 40 AEEB C=C(F)COc1ccc(C(=O)O)cc1 96528114 TXQNVRWNPLTWSG-UHFFFAOYSA-N 196.177 2.247 30 40 AEEB C=CC(F)(F)Cl 114135122 AQBMNBSTXOCKKZ-UHFFFAOYSA-N 112.506 2.004 30 40 AEEB N#Cc1ccncc1OC1CCCC1 135618418 KGXRKNKWYMJOKW-UHFFFAOYSA-N 188.230 2.275 30 40 AEEB C=C(C)C(=O)O[C@H]1C[C@H]2CC[C@@H]1C2 2149854 SKKHNUKNMQLBTJ-AEJSXWLSSA-N 180.247 2.294 30 40 AEEB C#CC(F)(F)C(F)(F)C(F)(F)F 2572170 GQXURUTWTUSYPE-UHFFFAOYSA-N 194.049 2.453 30 40 AEEB in-vitro CCC[C@H](C#N)NC(=O)OC(C)(C)C 39091185 JAPNURWNRSWJTO-MRVPVSSYSA-N 198.266 2.203 30 40 AEEB C=C(C)C(=O)c1ccc(O)cc1 39433860 JHEHMORCLSVNKR-UHFFFAOYSA-N 162.188 2.151 30 40 AEEB N#Cc1ccc(OCC2CCC2)nc1 47478156 XREXJZKCFRQBBC-UHFFFAOYSA-N 188.230 2.132 30 40 AEEB C=C(C)CN[C@H](C)c1cccnc1 49900331 KDSKQQKHDHNINH-SNVBAGLBSA-N 176.263 2.308 30 40 AEEB CC(C)[C@H](O)C#Cc1cccc(F)c1 95632463 OKJJYJMLFAACAN-GFCCVEGCSA-N 192.233 2.194 30 40 AEEB N#Cc1cccc2c1[C@@H]1CC(=O)[C@@H]2C1 101002531 XYGORIQAOOUZPM-WCBMZHEXSA-N 183.210 2.102 30 40 AEEB C/C(=N/O)[C@H]1C[C@H]2C=C[C@H]1C2 101156628 BKMAIDRLVDHVHD-RCMLMFTMSA-N 151.209 2.049 30 40 AEEB C#Cc1c[nH]c(-c2ccccc2)n1 238006256 WGKQXBGTHGEGNL-UHFFFAOYSA-N 168.199 2.058 30 40 AEEB N#CC[C@@H](C#N)[C@H]1C=CCC1 1721564 ZDEPPBXZBCHDLB-IUCAKERBSA-N 146.193 2.006 30 40 AEEB CCCCCCCOC(=O)CS 2518756 GBJFQMKBFBYNPC-UHFFFAOYSA-N 190.308 2.430 30 40 AEEB COc1ccc([C@@H]2O[C@@H]2C)cc1 6031700 YUWWNQUBHDXKMT-GMSGAONNSA-N 164.204 2.155 30 40 AEEB endogenous,in-man C=C[C@H](C)NC(=O)OC(C)(C)C 38350390 KIFRIUDSLUQLOC-ZETCQYMHSA-N 171.240 2.086 30 40 AEEB CCOc1ccc([C@H]2C[C@@H]2C=O)cc1 75422231 ROOUCVFZCFDYLH-ZYHUDNBSSA-N 190.242 2.388 30 40 AEEB Cc1cccc2c(/C=N/O)c[nH]c12 83308183 LFLOPQANRUOMIH-WUXMJOGZSA-N 174.203 2.284 30 40 AEEB C=C1CC(=O)O[C@@]12CC=C(C)CC2 98175086 CHMMUAWPMPSKCZ-LLVKDONJSA-N 178.231 2.359 30 40 AEEB C[C@H]1CC/C(=N/O)CCCCC(=O)O1 104227575 ZYHROQCZNFESRY-QMIUEANQSA-N 199.250 2.103 30 40 AEEB N#CCSc1nc2ccccc2o1 4344755 VWAKZRVRLFIMDU-UHFFFAOYSA-N 190.227 2.443 30 40 AEEB Cc1ccc(NC(=O)[C@H](C)S)cc1 4775687 BZIPYCHSMSIFGZ-QMMMGPOBSA-N 195.287 2.252 30 40 AEEB COc1ccc(C)cc1CCS 58520093 YWTTWOCGQOMSBU-UHFFFAOYSA-N 182.288 2.476 30 40 AEEB CC(C)c1ccc(C#N)c(F)n1 256050212 DEMXXARQYRGJKI-UHFFFAOYSA-N 164.183 2.216 30 40 AEEB C#C[C@H](OCCC#N)[C@H]1CC=CCC1 5287000 DFGXVUAMGPOQFX-RYUDHWBXSA-N 189.258 2.275 30 40 AEEB O=CC1[C@H]2CCCCC[C@H]12 24461189 WOLBYPMSYLMDRP-YUMQZZPRSA-N 138.210 2.012 30 40 AEEB N#C[C@@H](F)c1ccccc1 39612282 YNKQLRDKQOEOGC-MRVPVSSYSA-N 135.141 2.221 30 40 AEEB C[C@@H](OC1CCCCC1)[C@@H]1CO1 59788650 RYNGBSDSTGNVPF-SCZZXKLOSA-N 170.252 2.123 30 40 AEEB C=C(CC)[C@@H]1CCCCN1 72208014 DFOPPNFRSFQGFZ-VIFPVBQESA-N 139.242 2.095 30 40 AEEB Cc1cc(F)ccc1C#CC(C)(C)O 95632289 JJMUBCZVVHXLRS-UHFFFAOYSA-N 192.233 2.257 30 40 AEEB COc1ccc(C2CC2)c(C#N)c1 1250034963 PNSDFEPONBAJRG-UHFFFAOYSA-N 173.215 2.444 30 40 AEEB C=CCC#CC(C)(C)OCCC#N 5379411 IGUPXLAKQHIXQN-UHFFFAOYSA-N 177.247 2.275 30 40 AEEB C#CC[C@@H](CC(=O)O)c1ccccc1 90225788 MFBKGGTURGCUAO-NSHDSACASA-N 188.226 2.268 30 40 AEEB Cc1ccc(C(=O)/C=C/O)cc1 100488441 WQFHVSBZPSUVDD-VOTSOKGWSA-N 162.188 2.249 30 40 AEEB C=CCOc1c(C)cccc1C#N 221142325 JEIDSKJWVCIKQS-UHFFFAOYSA-N 173.215 2.432 30 40 AEEB C=NNc1nc2ccccc2s1 1606116 POYRHKHLDULVOF-UHFFFAOYSA-N 177.232 2.324 30 40 AEEB C=C1CCc2ccccc2C1=O 1637075 VKRKOOOBSIIARV-UHFFFAOYSA-N 158.200 2.372 30 40 AEEB N#Cc1cccc(CN2CCCC2)c1 19518460 AAVUHDFNXPJROH-UHFFFAOYSA-N 186.258 2.154 30 40 AEEB in-vitro CCN(CC)c1ccc(C#N)c(C)n1 72221155 JLGDHGBEUFABJV-UHFFFAOYSA-N 189.262 2.108 30 40 AEEB CC(C)Oc1ccc(C#N)c(O)c1 72221223 HWKZJLOGCKXTGD-UHFFFAOYSA-N 177.203 2.051 30 40 AEEB CCC(=O)C1=C(O)CC(C)(C)CC1=O 104229660 REBIMNIGFVPZOI-UHFFFAOYSA-N 196.246 2.167 30 40 AEEB N#Cc1cncc(OC2CCCC2)c1 238581022 BVRLDOHBXDKQLG-UHFFFAOYSA-N 188.230 2.275 30 40 AEEB C=CCOCc1cc(F)ccc1C=O 95738714 VNIGCZFPEBQOMM-UHFFFAOYSA-N 194.205 2.341 30 40 AEEB N#CCSc1cccc(C(=O)O)c1 69977465 LMDWJPUBJMKLJO-UHFFFAOYSA-N 193.227 2.000 30 40 AEEB in-vitro C(=N/c1nccs1)\c1cccnc1 100027390 OQKOABYANBSXPN-KPKJPENVSA-N 189.243 2.289 30 40 AEEB C[Si](C)(C)C#Cc1nccs1 170020696 UIIGJDCKUSIJQQ-UHFFFAOYSA-N 181.336 2.372 30 40 AEEB C=CCNC(=O)NC1CCCCCC1 240829150 BEQCLSUOWMFYAJ-UHFFFAOYSA-N 196.294 2.194 30 40 AEEB C=CCNCCCc1ccccc1 20033626 HCTVQGDESOZXAR-UHFFFAOYSA-N 175.275 2.395 30 40 AEEB Cc1ccc(C#CC(C)(C)O)cc1C 95633589 JSAQUMSTBVKCCH-UHFFFAOYSA-N 188.270 2.426 30 40 AEEB N#Cc1cc2nccnc2cc1Cl 225732436 PKXPLJXNADHMQT-UHFFFAOYSA-N 189.605 2.155 30 40 AEEB O=C1C=C(c2ccccc2)CSC1 1743763 FYEQTWVKTNJOMU-UHFFFAOYSA-N 190.267 2.386 30 40 AEEB N#CC1(c2ccc(Cl)cn2)CC1 95094270 DUHYHPLFWJCKAZ-UHFFFAOYSA-N 178.622 2.290 30 40 AEEB COCCC/N=C/c1ccccc1 95883795 YNYDCFBFANCWRS-ZRDIBKRKSA-N 177.247 2.142 30 40 AEEB in-vitro COc1ccc(NCCC#N)cc1 3180988 SUFDSOYDJABSBR-UHFFFAOYSA-N 176.219 2.021 30 40 AEEB C[C@H](O)C#C[C@@]1(C)CCCC(C)(C)O1 3882087 PCGPJMKCVJTOHT-CMPLNLGQSA-N 196.290 2.108 30 40 AEEB biogenic Cc1ccc(C)n1-c1ccc(C#N)cn1 4051108 WJIPEXLQAXPWGG-UHFFFAOYSA-N 197.241 2.361 30 40 AEEB CCCCc1ccc(C#N)nc1 13208029 VRVNMOVNIOVKTF-UHFFFAOYSA-N 160.220 2.296 30 40 AEEB C[C@@H](C#N)c1cccs1 19728842 QTOABKRIUPTTPQ-LURJTMIESA-N 137.207 2.375 30 40 AEEB in-vitro N#Cc1ncc(-c2ccccc2)cn1 34091519 NGPYBPIBWUIBQR-UHFFFAOYSA-N 181.198 2.015 30 40 AEEB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]21 34926234 AXWDPRJZZIUQPF-UWVGGRQHSA-N 176.215 2.298 30 40 AEEB Cc1ccc(Cl)cc1C#CC(=O)O 95631745 GXDWPJXJLXDXDN-UHFFFAOYSA-N 194.617 2.085 30 40 AEEB C[C@H](O)CC#Cc1ccc(F)c(F)c1 95631871 RIKZLJLLGVWCOY-QMMMGPOBSA-N 196.196 2.087 30 40 AEEB C=C(C)C(=O)OCCc1ccccc1 2390927 ILZXXGLGJZQLTR-UHFFFAOYSA-N 190.242 2.348 30 40 AEEB C[N+](C)(C)/N=C\[C@H]1CC=CCC1 5351407 XDPVFTKZUABKJZ-RGAIUGGKSA-N 167.276 2.035 30 40 AEEB CC(C)C(=O)C#Cc1ccccc1 24626878 AOOHPXMHKBITKB-UHFFFAOYSA-N 172.227 2.263 30 40 AEEB N#Cc1nsc2ccccc12 34091445 ORRUMXODEQSYDQ-UHFFFAOYSA-N 160.201 2.168 30 40 AEEB C#C[C@H](N)c1ccc2ccccc2c1 83946822 GBSWUFWUETVZSK-ZDUSSCGKSA-N 181.238 2.473 30 40 AEEB Cc1ccc([C@@H]2CO2)cc1C 6071214 GMFDVHPDGHUBBS-JTQLQIEISA-N 148.205 2.375 30 40 AEEB in-vitro N#Cc1cccc2c1CCCC2=O 34567357 VIHLGHRPFVEQBU-UHFFFAOYSA-N 171.199 2.077 30 40 AEEB N#Cc1ccc(OC(F)F)cc1F 38530034 OERIHGQAGTVWPN-UHFFFAOYSA-N 187.120 2.299 30 40 AEEB Cc1cc(F)cc(C#CC[C@H](C)O)c1 95632282 MXJMAQOYVBEKJY-JTQLQIEISA-N 192.233 2.257 30 40 AEEB O/N=C1\CC[C@@H]2CCC[C@@H]1C2 100318059 JQFMMZYYTWZDBQ-KDPFSQANSA-N 153.225 2.417 30 40 AEEB C[Si](C)(C)C#CCCC#N 196627380 UTKCOCATDHBQJJ-UHFFFAOYSA-N 151.285 2.171 30 40 AEEB C=CC[C@H](C(=O)O)c1ccccc1 1593030 IQZLXJUYCRPXRG-JTQLQIEISA-N 176.215 2.431 30 40 AEEB in-vitro C=CCOc1ccc([N+](=O)[O-])cc1 1640868 DJOGGVVIZHGION-UHFFFAOYSA-N 179.175 2.160 30 40 AEEB in-vitro CCCCCCCP(=O)(O)O 2146815 VAJFLSRDMGNZJY-UHFFFAOYSA-N 180.184 2.135 30 40 AEEB in-vitro N#Cc1cscc1C1CC1 82408552 WSDYBRLWMVRUSN-UHFFFAOYSA-N 149.218 2.497 30 40 AEEB COc1ccc(CC/C(C)=N\O)cc1 100357713 GBYOVSQIHCOUBT-XFXZXTDPSA-N 193.246 2.478 30 40 AEEB N#Cc1ccc2cc(C(=O)O)ccc2c1 75599662 OZXBANYHKBTOIN-UHFFFAOYSA-N 197.193 2.410 30 40 AEEB CCCn1c(C#N)cc(N)c1Cl 225889821 FACMIVUMHXSEJQ-UHFFFAOYSA-N 183.642 2.005 30 40 AEEB COc1cc(C#N)c(OC)cc1Cl 144189 ZUWPOBVDQKRCAB-UHFFFAOYSA-N 197.621 2.229 30 40 AEEB in-vitro N#Cc1ccc(-c2ccccc2)nc1N 33724590 ZMEMSTWPELMWSE-UHFFFAOYSA-N 195.225 2.202 30 40 AEEB COc1ccc(C(Cl)=NO)cc1 242649224 RWYJLUIRTJBSDS-UHFFFAOYSA-N 185.610 2.070 30 40 AEEB COCC[C@H](C=O)Cc1ccccc1 575423928 UHMNEKBPEKSUCR-LBPRGKRZSA-N 192.258 2.081 30 40 AEEB C/C(=N\O)[C@H]1C[C@@H]2C=C[C@H]1C2 5895950 BKMAIDRLVDHVHD-XZDWPBDVSA-N 151.209 2.049 30 40 AEEB C=CCOc1ccccc1[C@@H](C)O 34120182 WQYKYVPADAPVDK-SECBINFHSA-N 178.231 2.305 30 40 AEEB C[C@H](OC[C@@H]1CO1)c1ccccc1F 95096283 PHNPLWBHUPMOIM-DTWKUNHWSA-N 196.221 2.302 30 40 AEEB Cc1cccc([C@H](C)OC[C@@H]2CO2)c1 95096340 MBMXESSYPJEVFH-CMPLNLGQSA-N 192.258 2.471 30 40 AEEB CC(C)c1nccn2c(C#N)ccc12 226076767 FLSXDQMKYQJLEV-UHFFFAOYSA-N 185.230 2.329 30 40 AEEB C=C(C)COC(=O)OCC(=C)C 2568006 SKCUYCAPQSWGBP-UHFFFAOYSA-N 170.208 2.292 30 40 AEEB CCSC[C@@H](C#N)CCC#N 5598936 XDCBAOGWPSRJLH-MRVPVSSYSA-N 168.265 2.183 30 40 AEEB CCOC(C#CCC1CC1)OCC 72236484 APUCMKIVCYNJES-UHFFFAOYSA-N 182.263 2.189 30 40 AEEB C[C@@H](C=O)c1ccc(F)cc1F 84324882 XCTBCFBCVZWTDP-LURJTMIESA-N 170.158 2.267 30 40 AEEB Cc1ccc(C#CC[C@H](C)O)cc1C 95633628 MHXXYJUZCDOCBW-LBPRGKRZSA-N 188.270 2.426 30 40 AEEB N#Cc1cc(Cl)c(O)nc1C1CC1 96510651 NOQXNVBAJWURPL-UHFFFAOYSA-N 194.621 2.190 30 40 AEEB CC(=O)/C=C/[C@H]1C[C@H]2C=C[C@H]1C2 100122807 PJNSTJMFXBGTIM-DZACAUHISA-N 162.232 2.344 30 40 AEEB C=C(C)C/N=C\[C@H]1CCC=CO1 104361580 SPZWPMIMBHOWKX-UBYNWHESSA-N 165.236 2.326 30 40 AEEB CC1(C)Cc2cc(/C=N\O)ccc2O1 408710927 XRZGEZGDRKKRCS-GHXNOFRVSA-N 191.230 2.208 30 40 AEEB C[C@H](O)[C@H](C)S[C@@H](C)[C@@H](C)S 5298949 PHLKBLKTWMSFGF-YWIQKCBGSA-N 194.365 2.196 30 40 AEEB endogenous,in-man CC(=O)CC(=O)/C=C\c1cccs1 17212265 PVDMPXHHTNQTRX-PLNGDYQASA-N 194.255 2.310 30 40 AEEB Cc1ccc2cccc(C#N)c2n1 26441169 PXSYPFUYZMSQMH-UHFFFAOYSA-N 168.199 2.415 30 40 AEEB N#CCc1cc2ccccc2cn1 62701805 CKCLOSHFYMUHSU-UHFFFAOYSA-N 168.199 2.301 30 40 AEEB C=CC[C@@H](O)/C=C/c1ccco1 83302403 SPGZFSNPLFWDOI-XCODYQFDSA-N 164.204 2.230 30 40 AEEB Cc1cc(Cl)c(C#N)c([N+](=O)[O-])c1 98178440 OHDHUNCXEPLNOH-UHFFFAOYSA-N 196.593 2.428 30 40 AEEB N#CCc1ccc2ncccc2c1 20248327 SGSMUSDVKCMDGR-UHFFFAOYSA-N 168.199 2.301 30 40 AEEB C#CCN(C)[C@@H](C)Cc1ccccc1 22056030 MEZLKOACVSPNER-LBPRGKRZSA-N 187.286 2.183 30 40 AEEB fda CCCNc1ccc(/C=N/O)c(C)n1 72224240 FBPFZNAMDRJDQF-KPKJPENVSA-N 193.250 2.020 30 40 AEEB C=C1CCC(F)(C(=O)OCC)CC1 218604860 RBHLOSSYNYIVSF-UHFFFAOYSA-N 186.226 2.388 30 40 AEEB COC(=O)[C@@]12CCC[C@@](C#N)(CC1)C2 575623989 LKRXYGYCYYQZKS-MNOVXSKESA-N 193.246 2.024 30 40 AEEB C#CCCCCCCC(=O)O 2034000 NLRIJHGYFNZMGB-UHFFFAOYSA-N 154.209 2.045 30 40 AEEB in-vitro C=CCCC(C)(C)C(=O)O 2578827 LUOVXOGESOTATJ-UHFFFAOYSA-N 142.198 2.063 30 40 AEEB N#Cc1ccc(OCC(F)F)cc1 37755978 XDMBVXZTLFQXJF-UHFFFAOYSA-N 183.157 2.202 30 40 AEEB Fc1ccc2c(c1)[C@@H]1O[C@H]1CC2 100234966 PKNYNYAUDVVLDL-UWVGGRQHSA-N 164.179 2.212 30 40 AEEB Cc1ccc(OC[C@H]2CO2)c(C)c1 9458216 AYVQIRLANZOASX-SNVBAGLBSA-N 178.231 2.081 30 40 AEEB in-vitro CC(=O)Oc1ccc(Cl)cc1C#N 20157644 MLXHFVCTIAAMQZ-UHFFFAOYSA-N 195.605 2.137 30 40 AEEB CC[C@H]1CCC(=O)/C(=C\N(C)C)C1 82545868 GDSVZBISCMPTSP-CUQRQBARSA-N 181.279 2.211 30 40 AEEB C/C=C/C(=O)c1ccc(C#N)cc1 33841749 DIPXXAAFQQYXAF-NSCUHMNNSA-N 171.199 2.317 30 40 AEEB CCn1cc(C#C[Si](C)(C)C)cn1 203600059 FZYQNMLHRFGTDY-UHFFFAOYSA-N 192.338 2.132 30 40 AEEB CC#CCC(C)C 2390353 SVGAHRUSRQTQES-UHFFFAOYSA-N 96.173 2.056 30 40 AEEB Cc1ccc(C)c(OC[C@H]2CO2)c1 4205975 PGSFTJDYQSZEKZ-SNVBAGLBSA-N 178.231 2.081 30 40 AEEB in-vitro C=C[C@H](C#N)c1ccccc1 34361799 URFKATXMVVHHEY-SECBINFHSA-N 143.189 2.480 30 40 AEEB C=C1[C@H](CO)C[C@@H]2C[C@@H]1C2(C)C 100646430 BRKWYNDRBKKQSK-AEJSXWLSSA-N 166.264 2.217 30 40 AEEB C/C(=N\O)c1cc(Cl)ccc1O 17949217 HKBDZIHVULROIL-BJMVGYQFSA-N 185.610 2.244 30 40 AEEB N#Cc1coc(-c2ccccc2)n1 19723065 CNQKMHSXPWIOQN-UHFFFAOYSA-N 170.171 2.213 30 40 AEEB N#CC[C@H]1COc2ccccc21 34638642 ZKQIFIPFFDCXJD-QMMMGPOBSA-N 159.188 2.076 30 40 AEEB C#C[C@H](O)c1cccc(Cl)c1 39414999 BNPLJHLZNBBYAX-VIFPVBQESA-N 166.607 2.007 30 40 AEEB CC(=O)OC1(C#N)CCCCCC1 1081067 CDDMHDQXVZILGM-UHFFFAOYSA-N 181.235 2.166 30 40 AEEB in-vitro C=C(/C=N/CCCC)OCC 5417579 RSJHCKRBXIFHHN-CSKARUKUSA-N 155.241 2.408 30 40 AEEB CN[C@@H](C#N)c1ccc(Cl)cc1 20174090 KZXPKCANQNHTGG-VIFPVBQESA-N 180.638 2.124 30 40 AEEB O=CC1(c2ccccc2)CCC1 62715953 ZCECDJPMXUAMJE-UHFFFAOYSA-N 160.216 2.307 30 40 AEEB COc1cc(C2CC2)ccc1C#N 1857793508 CNHNWIVMUHEBGI-UHFFFAOYSA-N 173.215 2.444 30 40 AEEB COc1ccc(CC#N)cc1Cl 1420688 CDNWEVUZHGBTIV-UHFFFAOYSA-N 181.622 2.415 30 40 AEEB C=CC[C@@H](N)Cc1ccccc1 1481718 WQKXQJYCZMWOSD-LLVKDONJSA-N 161.248 2.133 30 40 AEEB in-man CC(=O)CC[C@@H](CC=O)C(C)C 1868394 FPRPHSFWFCJDLK-JTQLQIEISA-N 170.252 2.217 30 40 AEEB CC[C@@H](S)C(C)C 32150132 NTRKGRUMBHBCAM-ZCFIWIBFSA-N 118.245 2.351 30 40 AEEB N#CCc1ccoc1C(F)(F)F 72207131 XFCZCZUNYKETGG-UHFFFAOYSA-N 175.109 2.364 30 40 AEEB C[C@@H](F)COc1cccc(C#N)c1 212795745 XQNQQGWROZSWAG-MRVPVSSYSA-N 179.194 2.295 30 40 AEEB CCN1CC[C@H](C=O)c2ccccc21 217550329 DNOJIPPYTMBVMQ-SNVBAGLBSA-N 189.258 2.199 30 40 AEEB CC(C)n1c(C#N)cc(N)c1Cl 225889841 YEUDTHGNAHKHDD-UHFFFAOYSA-N 183.642 2.176 30 40 AEEB SC[C@H]1CCCN2CCCC[C@@H]12 485991 IDJFQEVIICXDDP-ZJUUUORDSA-N 185.336 2.181 30 40 AEEB CCCC1=CC(=O)CCC1 4802720 PTKLGNSTURMLTG-UHFFFAOYSA-N 138.210 2.466 30 40 AEEB N#CC[C@@H]1CC=CC[C@H]1CC#N 4972427 VDPLYCACVIFCHQ-UWVGGRQHSA-N 160.220 2.396 30 40 AEEB Cc1ccc(-c2noc(N)c2C#N)cc1 11851103 ISXLQZOJEQUMHK-UHFFFAOYSA-N 199.213 2.104 30 40 AEEB COc1ccccc1CCCC=O 34539820 WUHAWOSSQCBKQJ-UHFFFAOYSA-N 178.231 2.217 30 40 AEEB N#C[C@@H]1CCOc2ccccc21 34615597 ABAPCDWXFHBYPE-QMMMGPOBSA-N 159.188 2.076 30 40 AEEB in-vitro N#Cc1ccc([C@H]2CCCNC2)cc1 38539108 IFBAFCLKWWHJED-LBPRGKRZSA-N 186.258 2.025 30 40 AEEB C=C[C@@H]1C[C@@H]1NC(=O)OC(C)(C)C 39094438 ROFOIYIUNVJFOE-SFYZADRCSA-N 183.251 2.086 30 40 AEEB C=CCc1cccc(N(C)C)c1 43208737 CASIPJOHTVIPPW-UHFFFAOYSA-N 161.248 2.481 30 40 AEEB Cn1cc(C#N)c2nc(Cl)ccc21 260481284 SWAGZFZIFNKVLB-UHFFFAOYSA-N 191.621 2.098 30 40 AEEB CC[C@@H](C#N)Oc1ccccc1 43557030 BQXNOTRHDOVSEF-VIFPVBQESA-N 161.204 2.368 30 40 AEEB CCCCCCCOCC(=O)O 1566424 YMAXCKYGIGCLPM-UHFFFAOYSA-N 174.240 2.058 30 40 AEEB C(=N/c1ccccc1)\c1csnn1 4265454 RCJXVRICEWBXQT-UXBLZVDNSA-N 189.243 2.289 30 40 AEEB C#CCC[C@@H](O)Cc1ccc(F)cc1 82497443 APHHLIXZRRWMPT-GFCCVEGCSA-N 192.233 2.143 30 40 AEEB C(#CC1CCNCC1)c1ccccc1 91365922 RPMABRUUBQPUDM-UHFFFAOYSA-N 185.270 2.038 30 40 AEEB N#Cc1csc(C2CC2)c1 91366424 HRYIHVSSBLATOZ-UHFFFAOYSA-N 149.218 2.497 30 40 AEEB Cc1ccc(F)cc1C#CCCCO 95632418 ITVREOWBYNDNMB-UHFFFAOYSA-N 192.233 2.258 30 40 AEEB C(=N/c1nccs1)\c1ccco1 101670234 WCFWLILWGJGOQH-UXBLZVDNSA-N 178.216 2.487 30 40 AEEB C=C1CCC(NC(=O)C2CC2)CC1 201503349 MZNDRUAWCVSZGX-UHFFFAOYSA-N 179.263 2.011 30 40 AEEB C[Si](C)(C)C#CC(F)(F)F 195754667 KPNMUIRDJDHQBD-UHFFFAOYSA-N 166.218 2.430 30 40 AEEB CC(C)n1ncc2c1CC[C@@H](C#N)C2 219703245 TXSORTOSGSQWPV-SECBINFHSA-N 189.262 2.092 30 40 AEEB CC(C)(C=O)COCc1ccccc1 36448443 QBKRNECSGGPIJH-UHFFFAOYSA-N 192.258 2.428 30 40 AEEB CCCC(=O)C1=CCCC1 50325033 YWDZUXVJOYNTGD-UHFFFAOYSA-N 138.210 2.466 30 40 AEEB Cc1ccc(C)c(C#C[C@H](C)O)c1 95633563 VGVIMDNGOVUIQE-NSHDSACASA-N 174.243 2.036 30 40 AEEB N#Cc1ncoc1-c1ccccc1 107250 RVYLXUPJRHATPI-UHFFFAOYSA-N 170.171 2.213 30 40 AEEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C/O 100683807 DFCLRLMPUDXMII-CXBYFFTPSA-N 180.247 2.454 30 40 AEEB N#C[C@@]1(Cl)C[C@@H]2C=C[C@H]1CC2 4722603 UXJUGRIRUINQDY-VGMNWLOBSA-N 167.639 2.474 30 40 AEEB C[C@H](NC1CC1)c1ccc(C#N)cc1 19256544 BZWJXSZCYSSFNN-VIFPVBQESA-N 186.258 2.371 30 40 AEEB O=CC1CCN(c2ccccc2)CC1 34165506 PRQRNNQMKUAVAB-UHFFFAOYSA-N 189.258 2.102 30 40 AEEB N#Cc1ccc(F)c2c1CCCC2=O 77024690 MKPRTGHYRUEZGT-UHFFFAOYSA-N 189.189 2.216 30 40 AEEB COc1ccc2c(c1)CCC/C2=N/O 100029049 QEPLWBMPKVIAOH-QXMHVHEDSA-N 191.230 2.210 30 40 AEEB CC1CCN([C@@H]2CCC/C2=N/O)CC1 100964913 SLQPDGYHNIXENL-JPQYHBGPSA-N 196.294 2.101 30 40 AEEB CCOC(=O)N=Cc1ccc(F)cc1 256080969 WQPTUPGGVKQJKT-UHFFFAOYSA-N 195.193 2.401 30 40 AEEB CC1=C(CCCO)/C(=N\O)CCC1 12432960 KCCBMYQKTUIAFW-KHPPLWFESA-N 183.251 2.090 30 40 AEEB C=CCSc1nnc(C)s1 59188510 IXWWVUDSJRLGQE-UHFFFAOYSA-N 172.278 2.125 30 40 AEEB N#C[C@@]1(Cl)C[C@H]2CC[C@H]1C2 100436697 WPEOPSGMVYBPAE-FXQIFTODSA-N 155.628 2.308 30 40 AEEB CCOC(=O)[C@H](C#N)CCC(C)C 2578857 NBLCLAYEJWJGJL-VIFPVBQESA-N 183.251 2.125 30 40 AEEB COc1ccc(CCS)cc1C 58520091 FILHHOPZVXPKJB-UHFFFAOYSA-N 182.288 2.476 30 40 AEEB N#Cc1ccc(Cl)nc1C1CC1 96515769 ITJXRJMLQFBAIQ-UHFFFAOYSA-N 178.622 2.484 30 40 AEEB CC(C)CCc1c(N)cc(C#N)n1C 225850823 DVMCLKFOQLXIGS-UHFFFAOYSA-N 191.278 2.068 30 40 AEEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)C1CC1 620316754 HEQOBDDZRMMGOJ-PHIMTYICSA-N 191.274 2.106 30 40 AEEB CC1=C(C)C(=O)c2ccccc2C1=O 3063275 LGFDNUSAWCHVJN-UHFFFAOYSA-N 186.210 2.402 30 40 AEEB in-vivo Cc1ccc([C@H]2CO2)cc1C 6071216 GMFDVHPDGHUBBS-SNVBAGLBSA-N 148.205 2.375 30 40 AEEB in-vitro C=C(C)C(=O)c1ccc2c(c1)OCO2 8682274 PUVYUGZWQMBTOE-UHFFFAOYSA-N 190.198 2.174 30 40 AEEB CCOc1ccc(CC#N)c(F)c1F 38529907 CXMTYFTVYCXDOC-UHFFFAOYSA-N 197.184 2.430 30 40 AEEB Cc1ccnn1-c1ccc(C#N)cc1 48218370 ZLFSZNRVXYSYKI-UHFFFAOYSA-N 183.214 2.052 30 40 AEEB in-vitro COc1cccc(CCS)c1 58518302 OOCJLNWIBOPWRP-UHFFFAOYSA-N 168.261 2.168 30 40 AEEB Cc1nc2cc(F)cc(CC#N)c2o1 89263575 ZTQATSQRXVOFLE-UHFFFAOYSA-N 190.177 2.341 30 40 AEEB C=C1C(=O)O[C@@]2(C)C(C)=C(C)[C@@]12C 1558825 NCQCVWCLWWJFJS-QWRGUYRKSA-N 178.231 2.214 30 40 AEEB CCCOc1ccc(C#N)cc1OC 2619067 VRNBLRQKNKJNQJ-UHFFFAOYSA-N 191.230 2.356 30 40 AEEB in-vitro CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2C#N 3846323 OARQTPOKKFBNSD-VHSKPIJISA-N 177.247 2.151 30 40 AEEB CC(=O)C1=Cc2cc(C)ccc2OC1 20390063 XGDKUBIEEBRROJ-UHFFFAOYSA-N 188.226 2.360 30 40 AEEB Cc1ccc(C)c([C@@H]2CO2)c1 22217953 NAKKTRTYSFKBMC-JTQLQIEISA-N 148.205 2.375 30 40 AEEB in-vitro C=C(C)C(=O)N[C@H](C)c1ccccc1 32223576 JFLWLYFJFFNEMV-SNVBAGLBSA-N 189.258 2.440 30 40 AEEB COc1ccccc1[C@H]1C[C@@H]1C#N 41198604 WCLNQJRDOAPXQC-SCZZXKLOSA-N 173.215 2.322 30 40 AEEB C[C@H](O)C#Cc1cccc(Cl)c1 22203255 KYIGKXWPMLPKEC-QMMMGPOBSA-N 180.634 2.072 30 40 AEEB COc1cc(C#N)cc2nc(C)oc12 85408601 PKIWVXGEGGQWMA-UHFFFAOYSA-N 188.186 2.017 30 40 AEEB CC(C)CCc1ccc(C#N)[nH]1 226025471 BFIFJJZAQQGDSX-UHFFFAOYSA-N 162.236 2.475 30 40 AEEB ON=Cc1cc(Cl)nc(Cl)c1 255004034 KYCMTKGZRVUCGM-UHFFFAOYSA-N 191.017 2.197 30 40 AEEB N#Cc1cnc(Nc2ccccc2)nc1 1391063 UKLGQGDGFZDEDV-UHFFFAOYSA-N 196.213 2.092 30 40 AEEB C=C1C(=O)O[C@]2(C)CCCC[C@@H]12 1559205 CPAWXRWDKTWXJD-WCBMZHEXSA-N 166.220 2.048 30 40 AEEB C=C1CCN(c2ccc(C)cc2)C1=O 1562654 DMXCXVILHMZQND-UHFFFAOYSA-N 187.242 2.288 30 40 AEEB N/N=C1\C[C@@H]2CC[C@@H]1c1ccccc12 102318749 XEINCNPAOCQYBV-OAARYFSUSA-N 186.258 2.366 30 40 AEEB CC[C@@H](C=O)Cc1ccccc1 1241251 ROPNSYBZOVTZBB-SNVBAGLBSA-N 162.232 2.454 30 40 AEEB CCCOc1ccccc1C#N 2562434 WLODJVVNLOYYEE-UHFFFAOYSA-N 161.204 2.347 30 40 AEEB in-vitro Cc1cc(C)cc(CC=O)c1 2581168 PMHGYQMHCQYIRL-UHFFFAOYSA-N 148.205 2.045 30 40 AEEB in-vitro C/N=C/c1ccc(Cl)cc1 34621738 MVKUBKNVOVQEAV-UXBLZVDNSA-N 153.612 2.389 30 40 AEEB in-vitro CC(C)C1=CC(=O)C=C(C(C)C)C1=O 72399733 DDXYWFGBQZICBD-UHFFFAOYSA-N 192.258 2.303 30 40 AEEB in-vitro C=Nc1cccc(C)c1 95698962 SKTYICDIPDLPIH-UHFFFAOYSA-N 119.167 2.327 30 40 AEEB CC(C)(C)c1cc(N)ccc1C#N 96316053 OKIGBZMPKDJISC-UHFFFAOYSA-N 174.247 2.438 30 40 AEEB Fc1cccc(C#CCl)c1 217656763 KLTWRLFWPLZRER-UHFFFAOYSA-N 154.571 2.374 30 40 AEEB O=C1C2=C(CCC2)[C@H]2CCC[C@@H]12 1570791 MHJHXQGYYHAJSC-VXNVDRBHSA-N 162.232 2.466 30 40 AEEB CC1=C[C@H](C)C[C@@H](C=O)C1 4706051 ZHDQGHCZWWDMRS-IONNQARKSA-N 138.210 2.178 30 40 AEEB N#Cc1nc2ccccc2cc1[N+](=O)[O-] 14982545 NIYRSXCXRBMWRL-UHFFFAOYSA-N 199.169 2.015 30 40 AEEB Cc1cc(C)cc(C#CCCO)c1 37746279 BKOIRRWVIRLCNB-UHFFFAOYSA-N 174.243 2.037 30 40 AEEB C#C[C@@H](O)c1cccc(Cl)c1 39415000 BNPLJHLZNBBYAX-SECBINFHSA-N 166.607 2.007 30 40 AEEB N#CCc1ccc2cnccc2c1 44369817 CTPAFUVCRCEXHM-UHFFFAOYSA-N 168.199 2.301 30 40 AEEB COc1ccc2c(C#N)nccc2c1 82766634 ZZBHBQQKLLJFOW-UHFFFAOYSA-N 184.198 2.115 30 40 AEEB Cc1ccc(Cl)cc1C#C[C@H](C)O 95631733 KAMHZXGLAYGUFL-VIFPVBQESA-N 194.661 2.381 30 40 AEEB C/C(Cc1ccccc1)=N\[N+](C)(C)C 5045897 HFKLTVIIZCUUSZ-ACCUITESSA-N 191.298 2.311 30 40 AEEB COc1ccc(NC(C)(C)C#N)cc1 6857269 JKMJJKBDBUNCSC-UHFFFAOYSA-N 190.246 2.409 30 40 AEEB in-vitro C=C(c1ccccc1)[C@@H](C)N 13521793 OBLZZRPUYFEAEG-SECBINFHSA-N 147.221 2.047 30 40 AEEB CC(C)[C@@H](C#N)N1CCCCC1 41049613 HGMUXSPSDMJWDH-SNVBAGLBSA-N 166.268 2.020 30 40 AEEB Cc1ccc(C(=O)CC=O)c(C)c1 101838476 VJZVQQSVKGAEIE-UHFFFAOYSA-N 176.215 2.075 30 40 AEEB CCc1ccc(CCC=O)cc1 19682818 PKMBYEGYTBWRIO-UHFFFAOYSA-N 162.232 2.381 30 40 AEEB in-vitro C#Cc1c(F)cc(F)cc1F 66319050 NOPWUXRFETZTQG-UHFFFAOYSA-N 156.106 2.085 30 40 AEEB N#Cc1cc([C@@H]2CCCN2)ccc1F 72201591 NRPQWARJGFSWFF-NSHDSACASA-N 190.221 2.122 30 40 AEEB Cc1ccc([C@H](C)OC[C@H]2CO2)cc1 95096334 QRKHBQBDKLPLFS-JQWIXIFHSA-N 192.258 2.471 30 40 AEEB Cc1cccc(NCCC#N)c1 2582085 VUUHXRVVDUAGOL-UHFFFAOYSA-N 160.220 2.321 30 40 AEEB C=C(C)[C@@H](CC#N)CCC(C)=O 3070041 DTWKKDUYCIPQFZ-SNVBAGLBSA-N 165.236 2.462 30 40 AEEB N#Cc1ccc2ccc(N)cc2c1 71256846 KHRBAKUZKKDCGB-UHFFFAOYSA-N 168.199 2.294 30 40 AEEB CCc1nccn1[C@H]1CCC/C1=N/O 100986910 BZJJWTBNIZAWQY-RILYUOAZSA-N 193.250 2.001 30 40 AEEB COc1cccc(CCC#N)c1 34115396 GJVHYHXGNIMMNO-UHFFFAOYSA-N 161.204 2.151 30 40 AEEB in-vitro C/C(=N/O)c1ccc(F)cc1 100067403 YPFOSEYKSLTSSF-POHAHGRESA-N 153.156 2.024 30 40 AEEB C=C1C[C@@H]2CC[C@@H]1C2 100697173 AJQVASAUQUTVJK-JGVFFNPUSA-N 108.184 2.363 30 40 AEEB O/N=C/c1ccc(F)c(Cl)c1 106511 IAYMCXBREVAUIX-ONNFQVAWSA-N 173.574 2.287 30 40 AEEB in-vitro O=C(C#Cc1ccccc1)C1CC1 2245595 AQCNXVYYKAJQCI-UHFFFAOYSA-N 170.211 2.017 30 40 AEEB C#CCN[C@@H](C)c1ccc(F)cc1 19875489 QBMZUISMZZRMGB-VIFPVBQESA-N 177.222 2.110 30 40 AEEB N#Cc1cccc2c1CCCC2 32158054 PYPOBLLWIOJZEJ-UHFFFAOYSA-N 157.216 2.437 30 40 AEEB in-vitro CC#[N+]S(=O)(=O)CCCCCC 71609930 UZLCXPPRXFKZSC-UHFFFAOYSA-N 190.288 2.249 30 40 AEEB Cc1csc(C(=O)/C=C/N(C)C)c1 79006797 FOACHJOFEXGAEZ-SNAWJCMRSA-N 195.287 2.315 30 40 AEEB C#CC(=O)c1ccc(Cl)cc1 83943721 NOVBSUMDFGVLOH-UHFFFAOYSA-N 164.591 2.156 30 40 AEEB C#Cc1ccnc2ccc(F)cc12 685937533 JEMSHGQYSOMMMK-UHFFFAOYSA-N 171.174 2.355 30 40 AEEB CC(C)(C)c1ccncc1C#N 11919396 ZJDQDUMPOPOFSR-UHFFFAOYSA-N 160.220 2.251 30 40 AEEB in-vitro O=C[C@H]1C[C@H]1c1ccc(F)cc1 63772326 AYYCJDWIXBZFRT-SCZZXKLOSA-N 164.179 2.128 30 40 AEEB in-vitro O/N=C1\CCc2c1[nH]c1ccccc21 213074 NODAYMBGYRYLKA-JLHYYAGUSA-N 186.214 2.292 30 40 AEEB CCO[C@@H](C#N)c1ccccc1 14503066 RTTFWOLWRMFSKA-JTQLQIEISA-N 161.204 2.288 30 40 AEEB in-vitro C=CCC(C)(C)C(=O)OCC 44200567 HZVDMEDBEMVERD-UHFFFAOYSA-N 156.225 2.152 30 40 AEEB CC(C)(C)CCS 77260018 YNNQPLHRDOMWNW-UHFFFAOYSA-N 118.245 2.352 30 40 AEEB N#Cc1ccc(OCC2CC2)cc1F 87543618 LAOUOBJQLCNVOJ-UHFFFAOYSA-N 191.205 2.486 30 40 AEEB N#Cc1c[nH]c2cncc(Cl)c12 260347322 YVXSBXXTCQIHPC-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB CC(C)[C@@H](C#N)c1ccccn1 39255702 AXKIKQXQOGBGKD-SECBINFHSA-N 160.220 2.345 30 40 AEEB CNC12C[C@@H]3C[C@@H](CC(S)(C3)C1)C2 244198 YOIKWIHPRGBBFX-IXBNRNDTSA-N 197.347 2.227 30 40 AEEB C[C@@H](CC#N)NCc1cccc(F)c1 37871339 UJRYGWMWVOKOKT-VIFPVBQESA-N 192.237 2.217 30 40 AEEB Cc1cc(C)c(C#N)c(OC(F)F)n1 2534322 LUPCBLKMOIGCQU-UHFFFAOYSA-N 198.172 2.172 30 40 AEEB CCC#CC(C)(C)C 2564048 XYBFBXTUWDPXLK-UHFFFAOYSA-N 110.200 2.446 30 40 AEEB CC(C)c1ccc(C/C(N)=N/O)cc1 6201383 MPLLOHDILDVECS-UHFFFAOYSA-N 192.262 2.099 30 40 AEEB N#C[C@@H](CO)Cc1cccc(Cl)c1 63064080 GATPWBMUFGWHQA-VIFPVBQESA-N 195.649 2.015 30 40 AEEB N#CCOc1cc(F)c(F)c(F)c1 95733904 KAFXGMMTZPQKPI-UHFFFAOYSA-N 187.120 2.006 30 40 AEEB C/C=C1\CCCCC1=O 2044005 YPRIHWWNQRSAQL-FARCUNLSSA-N 124.183 2.076 30 40 AEEB C=CCn1c(C=O)ccc1CCC 226026044 CPYGRLXCHTVDBJ-UHFFFAOYSA-N 177.247 2.439 30 40 AEEB C#C[C@](C)(O)CCc1ccccc1 1235109 WNPHXLHWIRDVPK-LBPRGKRZSA-N 174.243 2.003 30 40 AEEB Fc1cccc(F)c1[C@H]1CO1 18344989 HKEQMAWILPCWGK-SSDOTTSWSA-N 156.131 2.036 30 40 AEEB in-vitro C=CCNc1ccc([N+](=O)[O-])cc1 38251358 GQMQFNKHBXZLOX-UHFFFAOYSA-N 178.191 2.193 30 40 AEEB CC1(C)[C@H]2CC[C@]3(CO3)[C@H]1C2 100070392 OUXAABAEPHHZPC-NRPADANISA-N 152.237 2.212 30 40 AEEB N#CC1(Cc2cccc(O)c2)CC1 261292610 MHNJXXNRAWTPTQ-UHFFFAOYSA-N 173.215 2.238 30 40 AEEB N#Cc1c(F)cccc1C(=O)C(F)F 306284687 JPAKWYWFCJJDBO-UHFFFAOYSA-N 199.131 2.145 30 40 AEEB CCCCCC(=N/O)/C(C)=N/O 18096881 QWZWEPGZEVKURL-ZWOQCJTASA-N 172.228 2.247 30 40 AEEB N#C[C@@H](N)c1c(F)cccc1Cl 20175195 JYJKMAOOMMXHOM-SSDOTTSWSA-N 184.601 2.002 30 40 AEEB in-vitro CC(C)(C)Oc1cc(C#N)ccn1 20514095 MRKGWHOKZRAFEQ-UHFFFAOYSA-N 176.219 2.131 30 40 AEEB in-vitro C[C@@H]1CCC[C@@H](C#N)C1 36379587 ZVLDVDKLXFBSPU-HTQZYQBOSA-N 123.199 2.336 30 40 AEEB in-vitro N#CC(C#N)C1=CCCCC1 67172914 ILLRTLMWSFTJSQ-UHFFFAOYSA-N 146.193 2.150 30 40 AEEB N#C[C@@H]1C2CCC(CC2)[C@H]1C#N 1675635 KQVJLZRILSXTIY-YDYPAMBWSA-N 160.220 2.086 30 40 AEEB C=C1C[C@H](Cc2ccccc2)OC1=O 2032856 XXZZLJOGOSEOLI-LLVKDONJSA-N 188.226 2.101 30 40 AEEB CO/N=C/c1ccc(OC)c(Cl)c1 6668363 MPGJSKVCDSEWCY-IZZDOVSWSA-N 199.637 2.329 30 40 AEEB C=CCOc1ccc2c(c1)C(=O)CC2 32296415 QWRWXXQGESYKNJ-UHFFFAOYSA-N 188.226 2.380 30 40 AEEB in-vitro C=CCOc1ccc(CO)cc1Cl 34541368 QLVXJLYWIRZNDL-UHFFFAOYSA-N 198.649 2.397 30 40 AEEB C[C@@H]1CCCC[C@@H]1C=O 39256150 BXRDRWXTTQUDAR-HTQZYQBOSA-N 126.199 2.012 30 40 AEEB in-vitro O/N=C/[C@H]1C=C(F)C=C[C@]1(F)Cl 211285405 QPYKYWXKNIVEKV-VABKQTIZSA-N 193.580 2.390 30 40 AEEB C=C(C)[C@@H]1Cc2cc(C=O)ccc2O1 5158368 MPEXJCQZHBHGMC-LBPRGKRZSA-N 188.226 2.379 30 40 AEEB CC(=O)/C=C\C=C/c1ccco1 12494953 SGYAMNNIKRWVKZ-SXUARNTMSA-N 162.188 2.438 30 40 AEEB COc1c(C)cc(C)cc1C#N 36199334 VLUOQFPGGUAGDA-UHFFFAOYSA-N 161.204 2.184 30 40 AEEB CC(C)(C)[C@@H]1CCC(=O)[C@H](C=O)C1 39259235 ZFTBRPYFPLXTSI-DTWKUNHWSA-N 182.263 2.217 30 40 AEEB C=CCn1cc(CC)cc1C#N 78405015 SQFGRJUMFVDCKR-UHFFFAOYSA-N 160.220 2.108 30 40 AEEB CCc1ccccc1C#CC[C@@H](C)O 95632144 DGRLZZXWFVSHEM-LLVKDONJSA-N 188.270 2.371 30 40 AEEB COc1cccc2c1CC[C@H]1O[C@H]21 100234934 KTKWXFIECUNEJY-GHMZBOCLSA-N 176.215 2.081 30 40 AEEB CC(=O)/C=C/[C@@H]1[C@H](CC#N)C1(C)C 100981090 LFKPACAWRPPFRA-CFUOYWMPSA-N 177.247 2.317 30 40 AEEB Cn1c(C#N)ccc1Cc1ccco1 226031110 MSDBTGVEZQLCNI-UHFFFAOYSA-N 186.214 2.081 30 40 AEEB CC#CC#C/C=C1/C=C[C@]2(CC=CO2)O1 5574957 IBELVOGDVQQPMZ-OTAKNEKHSA-N 198.221 2.114 30 40 AEEB O=C[C@H]1CC12CCCCC2 38220183 MFIZELFJJZOMGP-MRVPVSSYSA-N 138.210 2.156 30 40 AEEB C[C@@H]1CCCC[C@H]1C=O 39256152 BXRDRWXTTQUDAR-SFYZADRCSA-N 126.199 2.012 30 40 AEEB in-vitro O/N=C1\C[C@@H]2CCCC[C@@H]2C\C1=N/O 104374255 RCHRHPOKTAVMAL-GBBNQBTBSA-N 196.250 2.247 30 40 AEEB CP1(=O)C[C@]23CCCC[C@@]2(C1)O3 12402902 RNTSQFRBGNKYQJ-USUYBEQLSA-N 186.191 2.075 30 40 AEEB CCCCN(CCCC)C[C@@H]1CO1 20485505 YGKXCLZSNFVFQR-LLVKDONJSA-N 185.311 2.287 30 40 AEEB CCCCc1ccc(N)c(C#N)c1 33966119 UYTCHVNBUZZWCW-UHFFFAOYSA-N 174.247 2.483 30 40 AEEB N#Cc1ccc2oc(Cl)nc2c1 39116782 YXXCZHJSELQADZ-UHFFFAOYSA-N 178.578 2.353 30 40 AEEB C[C@@H](OC[C@@H]1CO1)c1ccc(F)cc1 95096292 BGULQVZEMPBEHZ-LDYMZIIASA-N 196.221 2.302 30 40 AEEB COc1ccc(/N=C\N(C)C)c(C)c1 104307468 XRZYPUGVMKQLQP-WQLSENKSSA-N 192.262 2.225 30 40 AEEB CN(C)CCC1(C#N)CCCCC1 1594083 YSUCRVVPARXSNA-UHFFFAOYSA-N 180.295 2.412 30 40 AEEB C[C@@H]1CCC[C@@H](C=O)C1 34330547 VKKKNBBQMSBFCV-HTQZYQBOSA-N 126.199 2.012 30 40 AEEB in-vitro N#Cc1ccccc1OCC(F)F 35655594 RQWSZANLCIPBIY-UHFFFAOYSA-N 183.157 2.202 30 40 AEEB Cc1cccc([C@@H](C)OC[C@H]2CO2)c1 95096341 MBMXESSYPJEVFH-PWSUYJOCSA-N 192.258 2.471 30 40 AEEB C=CCOc1ncc(C#N)cc1Cl 585651330 CUGYILIYVWIAEO-UHFFFAOYSA-N 194.621 2.171 30 40 AEEB CCCCSCC#N 5225969 LRMUBLYDYGZCDR-UHFFFAOYSA-N 129.228 2.043 30 40 AEEB COc1ccc(F)c(C#N)c1Cl 12359187 SKNWUBSKXNQZDD-UHFFFAOYSA-N 185.585 2.359 30 40 AEEB C[C@H]1CCCC[C@H]1C#N 37245595 BHPVHUWELLQKHU-YUMQZZPRSA-N 123.199 2.336 30 40 AEEB in-vitro N#C[C@H]1CCc2c(F)cccc21 41167629 MHBGRYWPDSPYMV-SSDOTTSWSA-N 161.179 2.379 30 40 AEEB C[C@H](C=O)c1ccc(F)cc1F 84324884 XCTBCFBCVZWTDP-ZCFIWIBFSA-N 170.158 2.267 30 40 AEEB C[C@H](OC[C@H]1CO1)c1ccccc1F 95096285 PHNPLWBHUPMOIM-IUCAKERBSA-N 196.221 2.302 30 40 AEEB COCCC1(C=O)CCCCC1 95883826 PKPWYLYSJBAGIR-UHFFFAOYSA-N 170.252 2.172 30 40 AEEB in-vitro COc1ccccc1/C=C/C=N/O 100984542 HPWPSNRSGWXWFN-JRRWEWNMSA-N 177.203 2.168 30 40 AEEB N#CC1C[C@H]2CC[C@H](C1)C2 217610578 KGCPKRBEDIZLFI-YUMQZZPRSA-N 135.210 2.336 30 40 AEEB ON=C(Cl)c1ccc(F)cc1 242688039 VDMJCVUEUHKGOY-UHFFFAOYSA-N 173.574 2.200 30 40 AEEB N#Cc1ccc(Cl)cc1C#N 1634271 SZSLISKYJBQHQC-UHFFFAOYSA-N 162.579 2.083 30 40 AEEB N#Cc1ccccc1C(=O)C1CC1 2514266 TYLDFVOOALMOFG-UHFFFAOYSA-N 171.199 2.151 30 40 AEEB COc1ccc(C)cc1CC#N 4206791 PNSVXFHBPNXSFB-UHFFFAOYSA-N 161.204 2.070 30 40 AEEB in-vitro C[C@]12CC[C@H](COC1)[C@@]2(C)CC#N 225803470 PUTBGKFAHLDOLY-OUAUKWLOSA-N 179.263 2.353 30 40 AEEB C=C(F)C(F)(F)F 2379349 FXRLMCRCYDHQFW-UHFFFAOYSA-N 114.041 2.032 30 40 AEEB N/N=C/c1cccc2ccccc12 3119217 KOFMRKRCOBJBNR-MDWZMJQESA-N 170.215 2.132 30 40 AEEB Fc1ccc(/N=C2/CCCN2)cc1 3327361 OHBJHSBVTSYECA-UHFFFAOYSA-N 178.210 2.239 30 40 AEEB O=CCCc1ccc(F)cc1F 60710454 CDIYDRHVTSAMKT-UHFFFAOYSA-N 170.158 2.096 30 40 AEEB C/C(Cc1cccc(C)c1)=N\O 104376392 HNDWBTRBKZBCDC-PKNBQFBNSA-N 163.220 2.388 30 40 AEEB N#Cc1cnoc1-c1ccccc1 35270 XDCVWRIMDDRFAU-UHFFFAOYSA-N 170.171 2.213 30 40 AEEB C#CCN(C)Cc1ccccc1Cl 31623454 MHSYOEXUHOXGIY-UHFFFAOYSA-N 193.677 2.405 30 40 AEEB CC1(C)[C@H]2C[C@@]3(C)O[C@@H]3C[C@H]21 100245352 AGHSZSJVJPSERC-IBCQBUCCSA-N 152.237 2.210 30 40 AEEB C=C1CCC2(CC1)COC2 113187802 AZRRWFRJFTVTNS-UHFFFAOYSA-N 138.210 2.133 30 40 AEEB O/N=C/[C@H]1C[C@@H]1c1ccccc1 136940972 DKCBPFCOKGAMGV-NLGIKVKISA-N 161.204 2.250 30 40 AEEB CC(C)(Cl)CCC#N 2145567 OJOMDRICABYJBU-UHFFFAOYSA-N 131.606 2.308 30 40 AEEB C#CCOc1ccc([C@@H](O)CC)cc1 35628417 RFNPHEQSIKBKNW-LBPRGKRZSA-N 190.242 2.142 30 40 AEEB N#CCSc1ccc(C#N)cc1F 71921884 HSYJPAOQBHDPQR-UHFFFAOYSA-N 192.218 2.313 30 40 AEEB Cc1cc(C#CCCO)ccc1Cl 95631676 LKAIEFQVNNFUKD-UHFFFAOYSA-N 194.661 2.382 30 40 AEEB O=C[C@@H]1C[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1 250534059 WIAAKUABMFXNEH-SSRBZLIGSA-N 164.248 2.258 30 40 AEEB Cc1cc(C#N)nc2ccccc12 14982539 MLZSCKRIEGYCKD-UHFFFAOYSA-N 168.199 2.415 30 40 AEEB CC(C)(CO)/N=C/c1cccc(F)c1 17783418 CJSYCAXPAKWEQG-NTUHNPAUSA-N 195.237 2.016 30 40 AEEB C[C@H]1CCCC/C1=N\N(C)C 17837463 KOJISORPGDYQQL-VPOJCXOPSA-N 154.257 2.114 30 40 AEEB COc1cccc([C@@H](C)C#N)c1 34108133 IHCLZIIKZFCPJD-QMMMGPOBSA-N 161.204 2.322 30 40 AEEB in-vitro CCCOc1cc(C#N)ccc1OC 11952706 OZBOPJGQEGFLLV-UHFFFAOYSA-N 191.230 2.356 30 40 AEEB Cn1cc(C(=O)CC#N)c2ccccc21 14628850 XMHFECXPWICLHO-UHFFFAOYSA-N 198.225 2.275 30 40 AEEB in-vitro C#C[C@@H](O)c1ccccc1Cl 21998451 MUENINFVGCDNTE-SECBINFHSA-N 166.607 2.007 30 40 AEEB C#Cc1ccc(N)cc1C(F)(F)F 98179761 WTYWCGQRDGSTEK-UHFFFAOYSA-N 185.148 2.269 30 40 AEEB C=CCC(CC=C)CC=O 21983323 IGZCETKZMROMDP-UHFFFAOYSA-N 138.210 2.344 30 40 AEEB C=CCOC1CC(C)(C)NC(C)(C)C1 38271553 PJCGHPRUNQYHRJ-UHFFFAOYSA-N 197.322 2.498 30 40 AEEB CC[C@H](C#N)Oc1ccccc1 43557031 BQXNOTRHDOVSEF-SECBINFHSA-N 161.204 2.368 30 40 AEEB CP1(=O)C[C@]23CCCC[C@]2(C1)O3 104192770 RNTSQFRBGNKYQJ-RKDXNWHRSA-N 186.191 2.075 30 40 AEEB Cc1ccc(C)c(OC[C@H]2CO2)c1C 4199996 GRDGVKZFGLIZHQ-LLVKDONJSA-N 192.258 2.389 30 40 AEEB in-vitro CC/C(=N\O)c1ccc(C)o1 20283398 FPNMHPLWVLHFCR-VQHVLOKHSA-N 153.181 2.176 30 40 AEEB Cc1cccc(C#CC[C@H](C)O)c1C 95632050 JBAOUGZRMNXICE-NSHDSACASA-N 188.270 2.426 30 40 AEEB C=CCOCc1ccccc1C=O 95738600 SVQFXNMPSRBYEF-UHFFFAOYSA-N 176.215 2.202 30 40 AEEB ON=Cc1c(F)cccc1Cl 242581677 OBJHLLOVMKKXDI-UHFFFAOYSA-N 173.574 2.287 30 40 AEEB C#CC[N+]1(C)[C@H](C)CCC[C@H]1C 1243443 NYBWTPILEWSXCR-GHMZBOCLSA-N 166.288 2.027 30 40 AEEB N#CCCNc1ccc(F)cc1 1570699 DIHLACQYYVISRW-UHFFFAOYSA-N 164.183 2.151 30 40 AEEB in-vitro CC(=O)/C(C)=C/c1ccc(O)cc1 17288315 KPGKUIMNCFPLAS-BQYQJAHWSA-N 176.215 2.385 30 40 AEEB N#Cc1c(F)ccc(C=O)c1Cl 98095521 LNONKHLXRPKMEX-UHFFFAOYSA-N 183.569 2.163 30 40 AEEB in-vitro C=C1CC(=O)O[C@]12CC=C(C)CC2 98175087 CHMMUAWPMPSKCZ-NSHDSACASA-N 178.231 2.359 30 40 AEEB CC1=CC[C@@H](C=O)[C@H](C)C1 3882933 CHVQGLOTUNUPHU-BDAKNGLRSA-N 138.210 2.178 30 40 AEEB C[C@H]1CCCC[C@@H]1C=O 39256151 BXRDRWXTTQUDAR-JGVFFNPUSA-N 126.199 2.012 30 40 AEEB in-vitro CSC(=CC(C)=O)SC 72226839 ICADXNGCMYDRDQ-UHFFFAOYSA-N 162.279 2.143 30 40 AEEB in-vitro CC(C)c1ccc(C#N)cn1 82408954 WQQWILUEFPROIB-UHFFFAOYSA-N 146.193 2.077 30 40 AEEB in-vitro CCCC1(C#N)CCC1 83255119 YPSRNDRXENGZCU-UHFFFAOYSA-N 123.199 2.480 30 40 AEEB in-vitro Cc1cc(CC#N)ccc1F 38529580 XAVNYICMRHFCLO-UHFFFAOYSA-N 149.168 2.200 30 40 AEEB in-vitro N#C[C@@H](CO)Cc1ccccc1Cl 63064084 GDFGQPZBRSQOSG-QMMMGPOBSA-N 195.649 2.015 30 40 AEEB N#Cc1nc(Cl)nc2ccsc12 77011564 GRVHCZYQBHHSLD-UHFFFAOYSA-N 195.634 2.216 30 40 AEEB Cc1cccc2[nH]cc(/C=N/O)c12 83308146 WCBZFYGYVHUSEI-WUXMJOGZSA-N 174.203 2.284 30 40 AEEB O=C1CCC/C1=N/Nc1ccccc1 100012030 DBLKLOOHGTXRLT-RAXLEYEMSA-N 188.230 2.208 30 40 AEEB COc1ccc(/C=N/O)cc1Cl 100293265 HVLSMUKUKRFWAQ-BJMVGYQFSA-N 185.610 2.157 30 40 AEEB C=C[C@H]1CCCC2(C1)OCCO2 144399866 HINHVHVNKGETMK-VIFPVBQESA-N 168.236 2.106 30 40 AEEB Cc1cc(C)cc(C=NO)c1 252440447 IZVOVGWUSRNAMC-UHFFFAOYSA-N 149.193 2.112 30 40 AEEB C=C1CCCN(Cc2cc(C)no2)C1 575606977 RPTSTGCXWJOLGC-UHFFFAOYSA-N 192.262 2.135 30 40 AEEB CC1=CC(=O)[C@@]2(C(C)C)C[C@@H]12 967599 LTTVJAQLCIHAFV-WCBMZHEXSA-N 150.221 2.178 30 40 AEEB in-vitro C=CCOC(=O)c1ccc(C)cc1 1670466 GGJIQHHMXJIVPF-UHFFFAOYSA-N 176.215 2.338 30 40 AEEB C#Cc1ccc(OC(F)F)cc1 2243238 DBBZSMZFFFJZRP-UHFFFAOYSA-N 168.142 2.269 30 40 AEEB CCC[C@@H](S)CC 5138419 VOIGMFQJDZTEKW-LURJTMIESA-N 118.245 2.495 30 40 AEEB in-vitro N#CCc1cncc(C(F)(F)F)c1 44368733 RLFIMIUJZHVVGM-UHFFFAOYSA-N 186.136 2.166 30 40 AEEB C=CC(F)(F)C(F)(F)F 2584257 IZHPSCJEIFFRLN-UHFFFAOYSA-N 146.058 2.370 30 40 AEEB C/C=C\C(=O)CCCC 5308209 FMDLEUPBHMCPQV-XQRVVYSFSA-N 126.199 2.322 30 40 AEEB endogenous,in-man COc1ccc(/C=C\C(C)=O)cc1 5829223 WRRZKDVBPZBNJN-ARJAWSKDSA-N 176.215 2.297 30 40 AEEB Nc1cccc(C#Cc2ccccn2)c1 12505506 FPKGDVGTWRHHDB-UHFFFAOYSA-N 194.237 2.064 30 40 AEEB in-vitro C=CCN(CC=C)C[C@H](N)CC(C)C 20071240 CQRYDOWCLNZNCR-GFCCVEGCSA-N 196.338 2.034 30 40 AEEB N#CC1CC2(C1)CC(F)(F)C2 953067612 MYGQIFPQFDPOEI-UHFFFAOYSA-N 157.163 2.335 30 40 AEEB CCCNCc1ccc(C#N)cc1 19510290 WVMJPCSZNOQIAJ-UHFFFAOYSA-N 174.247 2.058 30 40 AEEB in-vitro C[C@H](C#N)C(=O)c1ccsc1 34975797 XEMNBVRYBCEAHU-ZCFIWIBFSA-N 165.217 2.090 30 40 AEEB C=CCc1ccc(C=O)cc1 39061623 VBZGCBZCEGCNPR-UHFFFAOYSA-N 146.189 2.228 30 40 AEEB CC(C)(C)N/C=C/C(=O)C(F)(F)F 95351881 CUYARTGXSIEHIF-SNAWJCMRSA-N 195.184 2.020 30 40 AEEB in-vitro CC(=O)/C=C/[C@@H]1[C@@H](CC#N)C1(C)C 100069070 LFKPACAWRPPFRA-NUNSBDKSSA-N 177.247 2.317 30 40 AEEB C[C@]12CC[C@H](CC1=O)[C@@]2(C)CC#N 4228060 UVEPRMFVWGJPFS-IEBDPFPHSA-N 177.247 2.295 30 40 AEEB C[C@@]12CCC[C@@](C)(O)C1=CC(=O)CC2 14511894 NGTFVDVHOJMAJY-NWDGAFQWSA-N 194.274 2.217 30 40 AEEB biogenic O=CCc1c(F)ccc(F)c1Cl 43502197 YMMVIHLNHQBDKK-UHFFFAOYSA-N 190.576 2.360 30 40 AEEB CC(=O)[C@H](C#N)c1cccc(C)c1 49805090 VTMXXWNCTGJYOY-NSHDSACASA-N 173.215 2.191 30 40 AEEB in-vitro C=CCOc1ccc(Cl)c(C#N)n1 38342290 WMXSSRXSQMGTSQ-UHFFFAOYSA-N 194.621 2.171 30 40 AEEB CNc1ccc(Cl)cc1C#N 2579267 UFOXVUGKBFWWMB-UHFFFAOYSA-N 166.611 2.253 30 40 AEEB C=CCOc1ccc(CNCC)cc1 8227283 TWOXZMWJLBVSRA-UHFFFAOYSA-N 191.274 2.361 30 40 AEEB CCOc1c(F)cc(CC#N)cc1F 38529884 KLXYIYRISWHWAO-UHFFFAOYSA-N 197.184 2.430 30 40 AEEB C=C(C)C(=O)c1ccccc1C#N 307653494 UNRUMZIGJGDEOB-UHFFFAOYSA-N 171.199 2.317 30 40 AEEB CC#CC(C)(C)C 2390348 FOALCTWKQSWRST-UHFFFAOYSA-N 96.173 2.056 30 40 AEEB C#CCCCCC/C=C/C(=O)O 2023554 IRVKIKPCLBHTDW-CMDGGOBGSA-N 166.220 2.211 30 40 AEEB C=C(C)C(C)(C)CN(C)C 2145371 XCVJOHDTBFPYHC-UHFFFAOYSA-N 141.258 2.150 30 40 AEEB C1=CO[C@H](/C=N\c2ccccn2)CC1 16989904 GDPKXXOOTHVUFB-AVMBBCFPSA-N 188.230 2.477 30 40 AEEB N#CCCN1C[C@H]2CCC[C@H](C2)C1 62709951 OEROWSICUVENPS-PHIMTYICSA-N 178.279 2.022 30 40 AEEB CSc1ccccc1OCC#N 82504217 GCBARCBKJKKWDS-UHFFFAOYSA-N 179.244 2.311 30 40 AEEB C=CCNCC[C@@H]1CCCC[C@@H]1OC 85396350 KQNLBHHVVYDUHK-RYUDHWBXSA-N 197.322 2.357 30 40 AEEB C/C=N\c1ccccc1 102324267 BHGHXAOHFWSPNE-MBXJOHMKSA-N 119.167 2.409 30 40 AEEB C[P+]1(C)CCCCC1 104272668 CQDZPVVMCHIQCL-UHFFFAOYSA-N 131.179 2.448 30 40 AEEB C=C(C)[C@H]1CC[C@@]2(C)N[C@H]2C1 169797738 VZDOAGOKIUOLFX-LPEHRKFASA-N 151.253 2.093 30 40 AEEB CCC1=CC(=O)c2ccccc2C1=O 1586789 QBHSRQVIJSKBPX-UHFFFAOYSA-N 186.210 2.402 30 40 AEEB C=CCOC(=O)Nc1cccc(O)c1 1757469 ICDBJWGDHSNFJD-UHFFFAOYSA-N 193.202 2.127 30 40 AEEB Cc1cc(C)c2cc(C#N)c(=O)[nH]c2c1 11956330 OMBGMGMFCIPVPZ-UHFFFAOYSA-N 198.225 2.017 30 40 AEEB CN(CCC#N)Cc1cccs1 19834144 JBSSXBCDOCSSPW-UHFFFAOYSA-N 180.276 2.094 30 40 AEEB C#Cc1cccc(NCC)c1 19877004 IMXBXBZQXNYPIX-UHFFFAOYSA-N 145.205 2.100 30 40 AEEB in-vitro N#Cc1ccc(-c2cccc(N)c2)o1 45920990 RFOUFOBXNXBNDF-UHFFFAOYSA-N 184.198 2.400 30 40 AEEB C[C@H](O)CC#Cc1cccc(Cl)c1 95631794 NCVYDRCICIMARS-VIFPVBQESA-N 194.661 2.462 30 40 AEEB O/N=C/[C@@H]1C=C(F)C=C[C@]1(F)Cl 95931620 QPYKYWXKNIVEKV-RLENYVHXSA-N 193.580 2.390 30 40 AEEB C=C1C(=O)O[C@@]2(C)CCCC[C@H]12 1559206 CPAWXRWDKTWXJD-SCZZXKLOSA-N 166.220 2.048 30 40 AEEB C#Cc1cccc(NC(=O)C2CC2)c1 15584078 CVDPFVUTWWTEFP-UHFFFAOYSA-N 185.226 2.016 30 40 AEEB N#CC[C@H]1CCN1Cc1ccccc1 83317319 GMRFUVODBZLFPW-LBPRGKRZSA-N 186.258 2.175 30 40 AEEB C#Cc1ccnc2ccc(OC)cc12 685936976 GKNSZBRQHVTBCP-UHFFFAOYSA-N 183.210 2.225 30 40 AEEB COc1ccc2c(c1C)C[C@H]2C#N 3848177 BVERBJXHCHHAOW-QMMMGPOBSA-N 173.215 2.167 30 40 AEEB N#CCc1ccnc2ccccc12 13282953 CKTDILDXLGTRNG-UHFFFAOYSA-N 168.199 2.301 30 40 AEEB in-vitro Cc1cccc(/C=N/O)c1C 33844332 RHWIVIOMXHLSHJ-UXBLZVDNSA-N 149.193 2.112 30 40 AEEB C[C@@H](CC#N)N(C)C(=O)OC(C)(C)C 62152117 WMRJUYQOWIETBX-QMMMGPOBSA-N 198.266 2.155 30 40 AEEB in-vitro CCCNc1cc(C)c(/C=N/O)cn1 72223197 QVRVYHGMEKJIGL-NTUHNPAUSA-N 193.250 2.020 30 40 AEEB CC(C)c1ccc(CNCC#N)cc1 22076460 IGUXFMZDNWCBOR-UHFFFAOYSA-N 188.274 2.423 30 40 AEEB C/C(=N/O)[C@H]1C[C@@H]2C=C[C@@H]1C2 226940458 BKMAIDRLVDHVHD-MCRFVDRSSA-N 151.209 2.049 30 40 AEEB C=C1CCCN(c2nnc(C)s2)C1 306488761 LDGMXBUHRDYFIY-UHFFFAOYSA-N 195.291 2.003 30 40 AEEB COc1ccc2[nH]cc(C#N)c2c1 4343302 CZFFYXFWPCJEGW-UHFFFAOYSA-N 172.187 2.048 30 40 AEEB in-vitro CC(C)[C@@H]1C=CC(=O)CC1 4429301 AANMVENRNJYEMK-MRVPVSSYSA-N 138.210 2.178 30 40 AEEB endogenous,in-man COc1ccc(/C(C)=N/O)c(F)c1 4776517 TWHORGIIYGGACD-IZZDOVSWSA-N 183.182 2.033 30 40 AEEB CC#CCNc1ccccc1 12363761 AXJMLZYMKQODSE-UHFFFAOYSA-N 145.205 2.122 30 40 AEEB in-vitro N#CC[C@@H]1CCCN2CCCC[C@@H]12 4686990 OIQLDCGCWJGORH-QWRGUYRKSA-N 178.279 2.165 30 40 AEEB C#CCNc1cc(C)cc(F)c1 39319944 SZDPJQLVRZPYGZ-UHFFFAOYSA-N 163.195 2.179 30 40 AEEB COC[C@@H](C)Nc1cccc(C#N)c1 53172248 GIFQKAINHDYWSB-SECBINFHSA-N 190.246 2.005 30 40 AEEB N#Cc1coc2cccc(O)c12 212067265 LNBHKWZMLOWZHN-UHFFFAOYSA-N 159.144 2.010 30 40 AEEB CC1=C[C@H](C)C[C@H](C=O)C1 1679568 ZHDQGHCZWWDMRS-CBAPKCEASA-N 138.210 2.178 30 40 AEEB C=CCNCc1cccs1 3440662 GMUZUSDRGMOZHQ-UHFFFAOYSA-N 153.250 2.024 30 40 AEEB in-vitro Cc1ccc(C#C[C@H](C)O)cc1C 95633609 SCPKQPQDOCFMSF-NSHDSACASA-N 174.243 2.036 30 40 AEEB CC1(C)CC(C=O)CC(C)(C)O1 95762317 POPIGHUDRUZIMG-UHFFFAOYSA-N 170.252 2.169 30 40 AEEB C[C@H]1C[C@H](C)CC[C@@H]1C=O 13626956 OMLOASXVBUNPTN-HRDYMLBCSA-N 140.226 2.258 30 40 AEEB CC(=O)c1cc(C#N)ccc1Cl 75569654 SBXNADGJZADKFC-UHFFFAOYSA-N 179.606 2.414 30 40 AEEB C/[N+]([O-])=C/c1ccc2ccccc2c1 100384404 RWBQOISXVZDXLD-LCYFTJDESA-N 185.226 2.399 30 40 AEEB CC1(C)[C@]2(CC#N)CC[C@]1(C)[C@@H](O)C2 103611324 ZORZZHGXFWSKTD-WCQGTBRESA-N 193.290 2.477 30 40 AEEB CCC(=O)[C@@H](C#N)c1cccc(F)c1 36931243 QEHBKWJQTCFXDX-JTQLQIEISA-N 191.205 2.412 30 40 AEEB C=CCC[C@@H](O)CCC 2003408 MJWKMORBWQZWOT-QMMMGPOBSA-N 128.215 2.114 30 40 AEEB biogenic,in-vitro N#Cc1ccc(C(=O)C2CC2)cc1 2514268 ZHFBDOSDKRVFIG-UHFFFAOYSA-N 171.199 2.151 30 40 AEEB Cc1ccc(C(=O)CC#N)cc1C 2579783 FFWSHSVDWFTXCI-UHFFFAOYSA-N 173.215 2.400 30 40 AEEB in-vitro O=CCCCCOc1ccccc1 61817350 HFSIJIPAVOMXEA-UHFFFAOYSA-N 178.231 2.435 30 40 AEEB in-vitro Cc1cc(S)ccc1C#N 79007018 BJOUKTFDTLCMGH-UHFFFAOYSA-N 149.218 2.155 30 40 AEEB in-vitro C=C[C@@H](N)c1ccccc1F 83119821 VFYHHKFZUSKDRD-SECBINFHSA-N 151.184 2.012 30 40 AEEB CCCCn1nc(C)c(/C=N/O)c1C 85348076 PHKQQYXZBVDKMK-YRNVUSSQSA-N 195.266 2.108 30 40 AEEB CC(=O)c1ccc(C#N)cc1Cl 98209899 PBBNRCGQFNRSPD-UHFFFAOYSA-N 179.606 2.414 30 40 AEEB in-vitro CC1=C[C@@H](C)[C@H](C=O)[C@@H](C)C1 1261423 YJSUCBQWLKRPDL-UTLUCORTSA-N 152.237 2.424 30 40 AEEB endogenous,in-man N#CCC(=O)c1cc(F)c(F)c(F)c1 4290162 BRAUWLHJOAFANC-UHFFFAOYSA-N 199.131 2.200 30 40 AEEB C=C(C)[C@H]1C=C[C@](C)(O)CC1 5158342 MKPMHJQMNACGDI-UWVGGRQHSA-N 152.237 2.280 30 40 AEEB endogenous,in-man C(=N/c1ccncc1)\Nc1ccncc1 5595677 UQRQDPRDRYGJBO-UHFFFAOYSA-N 198.229 2.249 30 40 AEEB CS/C(S)=N\Cc1cccnc1 13597556 GUYLKDVAVXYBGJ-UHFFFAOYSA-N 198.316 2.230 30 40 AEEB C=C(C)CN(CC)Cc1cc(C)on1 39985830 RYJSLBNHPNLWDN-UHFFFAOYSA-N 194.278 2.381 30 40 AEEB O=C1CCC2=C1C=Nc1ccccc1N2 100128172 SJUHIPHPKLPYCP-UHFFFAOYSA-N 198.225 2.431 30 40 AEEB N#Cc1cccn1Cc1ccco1 124210832 XOMAMJCXOCLVSW-UHFFFAOYSA-N 172.187 2.001 30 40 AEEB C[C@H]1[C@H]2CC[C@]1(C)[C@H](C=O)C2 4972853 XAYRCYGJLPOQRM-XKNYDFJKSA-N 152.237 2.258 30 40 AEEB C[C@H]1CC[C@H](C=O)[C@H](C)C1 9305570 OMLOASXVBUNPTN-DJLDLDEBSA-N 140.226 2.258 30 40 AEEB Cc1ccc(/N=C\N(C)C)cc1 104075750 NOBRDGQOCLNSSL-FLIBITNWSA-N 162.236 2.216 30 40 AEEB CCc1c(N)cc(C#N)n1[C@@H](C)CC 225852403 YGFNLKKTRRNRMM-QMMMGPOBSA-N 191.278 2.475 30 40 AEEB N#Cc1ccc(-c2cncnc2)cc1 6863177 AVUMRZVBUNTZHE-UHFFFAOYSA-N 181.198 2.015 30 40 AEEB Cc1sccc1C(=O)CC#N 199996010 HHAOCKXBDVDZRV-UHFFFAOYSA-N 165.217 2.153 30 40 AEEB CC(C)c1cc(C#N)c2n1CCC2 218297306 CMIWENGNPVZLHJ-UHFFFAOYSA-N 174.247 2.429 30 40 AEEB N#CCc1ccc([N+](=O)[O-])cc1Cl 2164758 WLCJERYAJOGPSV-UHFFFAOYSA-N 196.593 2.314 30 40 AEEB CCc1cccc(OC[C@H]2CO2)c1 4200173 FXRJOSAKLOBJFS-NSHDSACASA-N 178.231 2.027 30 40 AEEB in-vitro C[C@]12CCC(=O)C[C@@]1(C)CC=CC2=O 5812737 ABOUIVMTJHDKRH-VXGBXAGGSA-N 192.258 2.281 30 40 AEEB C/C(=N\O)[C@@H]1OCCc2ccccc21 12417357 JACRXMUIKAJXPE-SERMCNLOSA-N 191.230 2.151 30 40 AEEB CCO/C=C/C(=O)c1ccc(C)o1 82545901 UWTFOVVLTAZOTG-VOTSOKGWSA-N 180.203 2.321 30 40 AEEB Cc1cccc2c(C#N)nccc12 82766625 OPKHNJHNOZCQBQ-UHFFFAOYSA-N 168.199 2.415 30 40 AEEB CNC12C[C@@H]3C[C@H](CC(S)(C3)C1)C2 100493679 YOIKWIHPRGBBFX-SAAXCQNUSA-N 197.347 2.227 30 40 AEEB C[C@H](Oc1cc(C#N)ccn1)C1CC1 585655118 SHQMBXJHRINBOR-QMMMGPOBSA-N 188.230 2.131 30 40 AEEB C#CCNC12CC3CC(CC(C3)C1)C2 5826889 HROYHGAPHZDENK-UHFFFAOYSA-N 189.302 2.178 30 40 AEEB COc1ccc(C#N)c(OC(C)C)c1 21303895 OFPIIINJIJFELA-UHFFFAOYSA-N 191.230 2.354 30 40 AEEB N#Cc1ccc([C@@H]2CCCCN2)cc1 44135442 AKYCNOVKLQGQGG-LBPRGKRZSA-N 186.258 2.373 30 40 AEEB O/N=C1\CC[C@@]12CCC21CC1 252482179 DABOYMYKBDQUPO-YIXGCBLDSA-N 151.209 2.171 30 40 AEEB O=C1CS/C1=C\c1ccccc1 1721410 MUCLRHFDBFHRKO-POHAHGRESA-N 176.240 2.343 30 40 AEEB C#CCON=C1CCCCCC1 5638365 QMPYLUQGBZYMAN-UHFFFAOYSA-N 165.236 2.346 30 40 AEEB COC[C@@H](C)Nc1ccc(C#N)cc1 19867497 UQSJPZQQDNOOOP-SECBINFHSA-N 190.246 2.005 30 40 AEEB C=C1CCN(Cc2ccccc2)C1 38312357 ZTEUQSJVOGPSJP-UHFFFAOYSA-N 173.259 2.449 30 40 AEEB in-vitro C#Cc1c(F)c(F)c(F)c(F)c1F 64370310 PBEXVWXHXPEARD-UHFFFAOYSA-N 192.086 2.363 30 40 AEEB N#Cc1c(C(=O)O)ccc2ccccc12 71256843 YQUDZGMXYOTYJW-UHFFFAOYSA-N 197.193 2.410 30 40 AEEB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C=C2O 100363554 CZNRVVWWEPXWRX-HQJQHLMTSA-N 180.247 2.454 30 40 AEEB CC1(C)[C@@H]2CC[C@]1(C)C(=N\O)/C2=N\O 102802618 JCFJSQZXNOMXCP-LKGDBHIOSA-N 196.250 2.103 30 40 AEEB Cc1cc(N)c(C#N)c(Cl)c1 199748082 GSWNCJDYEJFLBO-UHFFFAOYSA-N 166.611 2.102 30 40 AEEB Cc1cc(C#N)c(Cl)cc1[N+](=O)[O-] 306987679 ZJHGFTMFOBQCFB-UHFFFAOYSA-N 196.593 2.428 30 40 AEEB N#Cc1ccc2ncc(C(F)F)n2c1 575629453 XTUKJRBRAUCCOC-UHFFFAOYSA-N 193.156 2.144 30 40 AEEB COC1=C(Cl)C(=O)CC(C)(C)C1 953036114 IXBCYJXJRSGCOI-UHFFFAOYSA-N 188.654 2.472 30 40 AEEB C#Cc1ccccc1SC 32189405 LUZJXVQEGWDHEU-UHFFFAOYSA-N 148.230 2.390 30 40 AEEB in-vitro C[C@@H](C#N)C(=O)c1ccc(F)cc1 36935049 USLUDEAOTCLSEN-ZETCQYMHSA-N 177.178 2.168 30 40 AEEB CCOc1cc(C#N)cc(OCC)c1 40544982 LRGLDOHZVCHMTO-UHFFFAOYSA-N 191.230 2.356 30 40 AEEB C=C(C)c1cccnc1 72230765 WWDWPSQOAUMNDT-UHFFFAOYSA-N 119.167 2.115 30 40 AEEB COc1cc(C#N)cc2[nH]ccc12 83271910 SQERTAGPENVJKX-UHFFFAOYSA-N 172.187 2.048 30 40 AEEB N#C[C@H](C[C@H]1CO1)c1ccccc1 77312416 VQSRPYDEVXQYKT-QWRGUYRKSA-N 173.215 2.083 30 40 AEEB in-vitro O=C(C=C(S)S)c1ccco1 104182839 ANRSDDDBPBDSNT-UHFFFAOYSA-N 186.257 2.163 30 40 AEEB C[C@]12CC[C@@H](CC#N)[C@@]1(C)CC(=O)O2 217634122 KLBKMHMYFNSUAK-GDPRMGEGSA-N 193.246 2.022 30 40 AEEB O=C1C=C(O)C[C@@H](c2ccco2)C1 18180169 OGXKVFJEAZMLBE-SSDOTTSWSA-N 178.187 2.168 30 40 AEEB N#Cc1cccn1-c1ccc(F)cc1 136480033 JJFKIIYLOVDVFL-UHFFFAOYSA-N 186.189 2.488 30 40 AEEB COc1cccc2c1CC[C@@H]1O[C@H]21 16083208 KTKWXFIECUNEJY-WDEREUQCSA-N 176.215 2.081 30 40 AEEB CC[C@@H](C)CCC(=O)[C@H](C)C=O 31623522 ZGCCPXGSXBQODM-RKDXNWHRSA-N 170.252 2.217 30 40 AEEB CC(C)c1ccnc(C#N)c1 39050076 HTPXWUAORWGONM-UHFFFAOYSA-N 146.193 2.077 30 40 AEEB C[C@H]1C[C@H]1c1ccc(/C=N/O)o1 58659973 VZUDSGVZOPMZEU-HDHNCBKCSA-N 165.192 2.211 30 40 AEEB Cc1cc(O)c(C#N)cc1Cl 71454587 LSSPVTRPVFYZDF-UHFFFAOYSA-N 167.595 2.226 30 40 AEEB CCc1cc([N+](=O)[O-])ccc1C#N 82046928 QPCCFSXLLQTEDD-UHFFFAOYSA-N 176.175 2.029 30 40 AEEB C[C@@](F)(C#N)c1ccccc1 95611817 LINWIJZPDPOVOQ-SECBINFHSA-N 149.168 2.395 30 40 AEEB in-vitro C[C@]12CC=CC(=O)[C@]1(C)CCC(=O)C2 8655911 ABOUIVMTJHDKRH-NEPJUHHUSA-N 192.258 2.281 30 40 AEEB Cc1cc(C(=O)/C=C/N(C)C)c(C)o1 32646419 PVNCAUYUFZUXDK-AATRIKPKSA-N 193.246 2.154 30 40 AEEB C=C[C@@H](CC)OC(=O)C(C)C 55168566 WKNMSTAGPNHPGW-QMMMGPOBSA-N 156.225 2.150 30 40 AEEB C/C=C\C(=N\CCC)OC 71785410 ZVOXMNJVGYVKJL-KDAARUEYSA-N 141.214 2.017 30 40 AEEB O=C(/C=C\O)c1cccs1 108300095 VUTZPODKSRCWFP-ARJAWSKDSA-N 154.190 2.003 30 40 AEEB CCC#CC(C)C 2390371 POBOUPFSQKXZFZ-UHFFFAOYSA-N 96.173 2.056 30 40 AEEB C=CCN(CC=C)c1ccccc1N 34596894 AHICUTRJVMMDOZ-UHFFFAOYSA-N 188.274 2.447 30 40 AEEB CCCCCCCC/C=N/NC(=N)N 101134299 KIKHQZNHNAGTLI-UKTHLTGXSA-N 198.314 2.206 30 40 AEEB C=CCOc1c(C)cccc1C=O 157697620 RJIXCNCWFOGXRY-UHFFFAOYSA-N 176.215 2.372 30 40 AEEB O/N=C1\CC[C@]12CCC21CC1 252482178 DABOYMYKBDQUPO-HZAKCSEPSA-N 151.209 2.171 30 40 AEEB C#C[C@@H](CCC)NCCCC 5552444 RUHBHVJGYGYXOH-JTQLQIEISA-N 153.269 2.178 30 40 AEEB F[C@H](OC(F)(F)F)C(F)(F)F 14611408 UDKWMTKIRQSDHF-PVQJCKRUSA-N 186.026 2.381 30 40 AEEB C#CCOc1cccc(Cl)c1C=O 26516565 YGQVVHUQSDXSFM-UHFFFAOYSA-N 194.617 2.165 30 40 AEEB in-vitro CCCc1ccc(C#CC(=O)O)cc1 41204093 RGJNIEUQOSFVKJ-UHFFFAOYSA-N 188.226 2.075 30 40 AEEB CCOc1cccc([C@H]2C[C@H]2C=O)c1 75422359 XQSXYCOSDFVMHK-CMPLNLGQSA-N 190.242 2.388 30 40 AEEB CC(C)[C@@H]1C/C(=N\O)[C@H](C)C/C1=N\O 102941263 MZQWIWFOLMWAKK-GMKFXAPCSA-N 198.266 2.349 30 40 AEEB CCc1cc(C#N)cc(OC)c1 223583729 HHMYHPDIBMEZNV-UHFFFAOYSA-N 161.204 2.129 30 40 AEEB N#Cc1ccc(-c2ccoc2)nc1 236186369 CHXYZFZJXWWPGF-UHFFFAOYSA-N 170.171 2.213 30 40 AEEB COc1ccc2c(c1C)C[C@@H]2C#N 3848176 BVERBJXHCHHAOW-MRVPVSSYSA-N 173.215 2.167 30 40 AEEB N#C[C@H](CC1CCCCC1)C(=O)O 306378879 ZDTBZSDOZLPCDF-VIFPVBQESA-N 181.235 2.181 30 40 AEEB CC(C)(CO)/N=C/c1ccc(F)cc1 18061586 VCXKDQUNQXMEBN-NTUHNPAUSA-N 195.237 2.016 30 40 AEEB N#CCCCOc1ccccc1C#N 19507987 QXMGSPHBXPVOFX-UHFFFAOYSA-N 186.214 2.241 30 40 AEEB C[C@H]1CC(C)(C)OB(C2CC2)O1 169807911 RKMVEQYGZUBPIW-ZETCQYMHSA-N 168.045 2.243 30 40 AEEB C=Cc1ccc(COC[C@@H]2CO2)cc1 25559311 ZADXFVHUPXKZBJ-GFCCVEGCSA-N 190.242 2.245 30 40 AEEB C=CCNCc1cc(C)ccc1OC 35161801 ZWOQCXMZZZAZRZ-UHFFFAOYSA-N 191.274 2.279 30 40 AEEB CC(C)C(=O)c1ccccc1C#N 200685588 OKTANVKFYYDGSR-UHFFFAOYSA-N 173.215 2.397 30 40 AEEB C=C(C)C(=O)OC[C@H](C)CC 2571981 SESQOVINGFJWQN-MRVPVSSYSA-N 156.225 2.152 30 40 AEEB Cc1cc(C)cc(OC[C@H]2CO2)c1 3411296 ALJXKSOYHMOQSF-NSHDSACASA-N 178.231 2.081 30 40 AEEB ON=C1CCN(c2ccccc2)CC1 5488153 ZKDNDJYBXPPYLG-UHFFFAOYSA-N 190.246 2.117 30 40 AEEB C=CCN(CC=C)C[C@@H](N)[C@@H](C)CC 20071270 URHPXJCBQKMYLA-NWDGAFQWSA-N 196.338 2.034 30 40 AEEB C=CC[C@H]1CCC/C1=N\O 104271555 SHMBUQUHJIWWCQ-MXMZYCHESA-N 139.198 2.193 30 40 AEEB C/C(=N/O)[C@@H]1C[C@@H]2C=C[C@@H]1C2 226940452 BKMAIDRLVDHVHD-CXYLKISGSA-N 151.209 2.049 30 40 AEEB C=C(C)[C@H](CC=O)CCC(C)=O 33505856 OGCGCISRMFSLTC-JTQLQIEISA-N 168.236 2.137 30 40 AEEB CC(C)[C@H](N)c1ccccc1C#N 39951978 DDKVZSHTWRGFTN-NSHDSACASA-N 174.247 2.214 30 40 AEEB C/C=C/C(=O)c1ccccc1OC 42394487 YEXQAYUOFVNWFD-ZZXKWVIFSA-N 176.215 2.454 30 40 AEEB N/C(=N\c1ccccc1)C(F)(F)F 4174823 HKIOQMVJIBOQKB-UHFFFAOYSA-N 188.152 2.238 30 40 AEEB C=CCc1c(C)nc(S)nc1S 4696779 FTBGQHBNKALJRJ-UHFFFAOYSA-N 198.316 2.091 30 40 AEEB C(#Cc1cccnc1)c1ccccc1 21987511 ZLYFXWKSLUXFMU-UHFFFAOYSA-N 179.222 2.481 30 40 AEEB in-vitro CC[C@@H]1CC(=O)C=C(C)C1 32302645 XULZXXRNQOYNIW-QMMMGPOBSA-N 138.210 2.322 30 40 AEEB Cc1c(C#N)c(Cl)nc2c1CCC2 96511086 UCSOTOIFRNTQBP-UHFFFAOYSA-N 192.649 2.404 30 40 AEEB C=CCNCCCC1CCC1 96528605 MFJGNRZSTNFJNA-UHFFFAOYSA-N 153.269 2.342 30 40 AEEB CN(C)/C=N\c1cnc2ccccc2c1 104150807 VFHKKIHSLHSKEO-ZROIWOOFSA-N 199.257 2.456 30 40 AEEB O=CCc1cccc(Br)c1 2581068 GQPCWVVXGHFKQY-UHFFFAOYSA-N 199.047 2.191 30 40 AEEB in-vitro N#Cc1ccc(-c2ccc(CO)o2)cc1 15416442 HZBHFYMZXLUZEV-UHFFFAOYSA-N 199.209 2.311 30 40 AEEB C=CCCCCCCN 39322787 HOMWBVGCEKMCBR-UHFFFAOYSA-N 127.231 2.082 30 40 AEEB in-vitro Cc1nc2cccc(CC#N)c2o1 89263573 IRJOZXHDOCJHBA-UHFFFAOYSA-N 172.187 2.202 30 40 AEEB Oc1ccc(CS)c2cccnc12 218892200 AKYKBVWAEVSRMX-UHFFFAOYSA-N 191.255 2.370 30 40 AEEB C[C@H]1CCCC[C@@H]1OCC#N 19517274 NNCVZFUKMFMOJZ-IUCAKERBSA-N 153.225 2.105 30 40 AEEB in-vitro CC(C)(O)C#Cc1cccc(Cl)c1 22203148 GRUBHRFOQSKQPF-UHFFFAOYSA-N 194.661 2.462 30 40 AEEB CC(C)CNc1ccc(C#N)cc1N 35674299 RVZLAFYBDVKZJF-UHFFFAOYSA-N 189.262 2.208 30 40 AEEB O=CCCCCCCCC=O 63772287 LEMKWEBKVMWZDU-UHFFFAOYSA-N 156.225 2.115 30 40 AEEB CCc1ccccc1C#CC[C@H](C)O 95632145 DGRLZZXWFVSHEM-NSHDSACASA-N 188.270 2.371 30 40 AEEB C=CCOc1ccc(/C=N/O)cc1 101385340 GYEZCKVBVYAGCR-DHZHZOJOSA-N 177.203 2.060 30 40 AEEB C=C(C)C(=O)OCC(C)(C)C 2571909 OOHZIRUJZFRULE-UHFFFAOYSA-N 156.225 2.152 30 40 AEEB C=C1[C@@H]2CC[C@@](C(=O)O)(C2)C1(C)C 4046560 ZZGALJOLYVMECF-KCJUWKMLSA-N 180.247 2.454 30 40 AEEB C=C[C@H](Cc1ccccc1)C(=O)O 75566513 MNZZWRMTHMXOND-SNVBAGLBSA-N 176.215 2.116 30 40 AEEB C(#CC1CCNCC1)c1cccs1 96509825 AWOICNICSZZXJB-UHFFFAOYSA-N 191.299 2.099 30 40 AEEB C=C(C)[C@@H]1CCC(C)=CC1=O 100070165 SEZLYIWMVRUIKT-VIFPVBQESA-N 150.221 2.488 30 40 AEEB biogenic,in-vitro C/C(=N/O)c1ccc2c(c1)C[C@H](C)O2 100080055 HAZVRAJCAJJYKW-GIRFKFFRSA-N 191.230 2.208 30 40 AEEB O/N=C\c1c(F)cccc1Cl 100349503 OBJHLLOVMKKXDI-WMZJFQQLSA-N 173.574 2.287 30 40 AEEB N#Cc1c(-c2ccccc2)ccnc1N 62716622 WVSYLBYKXGMWIA-UHFFFAOYSA-N 195.225 2.202 30 40 AEEB Cc1ccc(C#C[C@@H](C)O)cc1C 95633608 SCPKQPQDOCFMSF-LLVKDONJSA-N 174.243 2.036 30 40 AEEB C#C[C@@H](C)c1ccccc1 95938066 PMZSDQGYELHPDH-SECBINFHSA-N 130.190 2.423 30 40 AEEB ClC(Cl)(Cl)C[C@@H]1CO1 31622950 CYYDNXCYDWWSPS-GSVOUGTGSA-N 175.442 2.146 30 40 AEEB C=C(C)C(=O)C#Cc1ccccc1 238059298 HTICZVYVROMIFJ-UHFFFAOYSA-N 170.211 2.183 30 40 AEEB CC(C)(C=O)c1ccccc1 5051845 RJOWHRLIQNKYKW-UHFFFAOYSA-N 148.205 2.163 30 40 AEEB C[C@H](C=O)c1cccc(F)c1 39088473 FIUARSABTSBIGQ-SSDOTTSWSA-N 152.168 2.128 30 40 AEEB ON=Cc1cccc(Cl)c1 252370093 PEGODJOFVRYPMO-UHFFFAOYSA-N 155.584 2.148 30 40 AEEB C[C@@H](C#N)Sc1ccncc1 87110258 UCFNTPZYLSMJKD-ZETCQYMHSA-N 164.233 2.086 30 40 AEEB C=C1C(=O)O[C@]2(C)CCCC[C@H]12 1559207 CPAWXRWDKTWXJD-PSASIEDQSA-N 166.220 2.048 30 40 AEEB N#Cc1ccc(Oc2cnccn2)cc1 4110249 ZCONJIRINUOULK-UHFFFAOYSA-N 197.197 2.141 30 40 AEEB CCOC1=C(Cl)C(=O)CCC1 39119319 VVCFRWPRZWRWTH-UHFFFAOYSA-N 174.627 2.226 30 40 AEEB Cc1cc(O)c(C)c(C)c1C#N 71456300 FCRMBUMMEROWJN-UHFFFAOYSA-N 161.204 2.189 30 40 AEEB in-vitro CO[C@@H](C#N)c1ccc(C)s1 85090904 VXOYKFYDGSXERX-ZETCQYMHSA-N 167.233 2.268 30 40 AEEB O=CCC(=O)c1ccc(Cl)cc1 100075132 OQUIKKDRNCXZTQ-UHFFFAOYSA-N 182.606 2.112 30 40 AEEB Cc1cccc(C)c1-n1cnc(C#N)c1 217746155 PNFDPURFTMOMNU-UHFFFAOYSA-N 197.241 2.361 30 40 AEEB N#CC1(Cc2ccccc2O)CC1 261268258 ILEIGXDYPGEWDS-UHFFFAOYSA-N 173.215 2.238 30 40 AEEB Cc1ccc([C@H](C)C=O)cc1 1851037 JTZWVKUZBNHSSW-SECBINFHSA-N 148.205 2.297 30 40 AEEB endogenous,in-man C/N=C1\C[C@H]2CCC[C@@H]1C2 17428632 BIGRDMVWLVWZOP-KDPFSQANSA-N 137.226 2.267 30 40 AEEB CCCCOc1ccc(C#N)cn1 37093555 CIZDAEHBYYEQIV-UHFFFAOYSA-N 176.219 2.132 30 40 AEEB C=C(C)C(=O)O[C@H]1C[C@@H]2CC[C@@H]1C2 100061165 SKKHNUKNMQLBTJ-BBBLOLIVSA-N 180.247 2.294 30 40 AEEB C#CCOc1ccc(Cl)cc1C=O 2585622 JPOACCUDQZMTSO-UHFFFAOYSA-N 194.617 2.165 30 40 AEEB in-vitro Cc1c(C#N)n(C)c2ccccc12 3847679 ZYBABNTZTQLPJW-UHFFFAOYSA-N 170.215 2.358 30 40 AEEB CC[C@H](C)/N=C/c1ccco1 17023515 CCZNXLODQZXGNU-VKHJRQFRSA-N 151.209 2.497 30 40 AEEB N#Cc1c(O)ccc2ccccc12 31829493 FQEORPZFSMZRSP-UHFFFAOYSA-N 169.183 2.417 30 40 AEEB CSc1ccc(OC[C@H]2CO2)cc1 59496517 QLDXAZRKYDWGGF-VIFPVBQESA-N 196.271 2.186 30 40 AEEB C=C(Br)CC 2579098 HQMXRIGBXOFKIU-UHFFFAOYSA-N 135.004 2.305 30 40 AEEB C=CCc1cc(N)ccc1C 98179405 SFKWQTZYJYSUFI-UHFFFAOYSA-N 147.221 2.306 30 40 AEEB C=CCn1c(C#N)ccc1CC 226022321 JUVAEAXOLIZSHW-UHFFFAOYSA-N 160.220 2.108 30 40 AEEB C[C@H]1C[C@H](C)N(C[C@@H]2CO2)C(C)(C)C1 4721719 JCYSWPYWUBPCJJ-GARJFASQSA-N 197.322 2.284 30 40 AEEB C=C1C(=O)OC[C@]2(C)CCCC[C@H]12 5340541 LUEGGDGWTLYWGD-KOLCDFICSA-N 180.247 2.296 30 40 AEEB C/C(=N/N)c1ccc(Cl)cc1 12417470 IGMHTADUHJUTSD-WDZFZDKYSA-N 168.627 2.023 30 40 AEEB CCC#Cc1ccc(OC)cc1 39089486 KFCZINMOAMGOBE-UHFFFAOYSA-N 160.216 2.457 30 40 AEEB N#Cc1cc(-c2ccsc2)no1 2310008 XTUOOGQJGXXZQL-UHFFFAOYSA-N 176.200 2.275 30 40 AEEB CCC(C)(C)S 4706562 IQIBYAHJXQVQGB-UHFFFAOYSA-N 104.218 2.105 30 40 AEEB Cc1nn(-c2ccccc2)c(C)c1C#N 12370359 WOFAIVGOIVCZJJ-UHFFFAOYSA-N 197.241 2.361 30 40 AEEB in-vitro CC(C)c1ccc(O)c(C#N)c1 39103766 UPYRJMGHMPACTK-UHFFFAOYSA-N 161.204 2.387 30 40 AEEB N#Cc1cc(O)ccc1C(F)(F)F 44830618 SEJXZAMRJHXMIT-UHFFFAOYSA-N 187.120 2.283 30 40 AEEB in-vitro Cc1ccc(COC[C@@H]2CO2)cc1C 95096177 ZNXWGPUWLKTNJV-GFCCVEGCSA-N 192.258 2.219 30 40 AEEB CCOP(=O)(OCC)/C(C)=N\O 104095771 RCXXELSBQJKDTQ-SREVYHEPSA-N 195.155 2.060 30 40 AEEB CCSCCCS 32163252 IDWYWYMYFZSZEE-UHFFFAOYSA-N 136.285 2.059 30 40 AEEB CN1CC[C@@H](C#N)c2ccccc21 34540470 ZGULSESLFUXZGL-VIFPVBQESA-N 172.231 2.134 30 40 AEEB in-vitro C=C1[C@H]2C[C@H](C[C@H]1CO)C2(C)C 253591538 BRKWYNDRBKKQSK-LPEHRKFASA-N 166.264 2.217 30 40 AEEB Cc1ccc(N(CC#N)N=O)cc1 5417364 YXXYQAIFYOCTPM-UHFFFAOYSA-N 175.191 2.006 30 40 AEEB C#Cc1cccc(Cl)c1F 62605385 CGJLISZKYNNLIG-UHFFFAOYSA-N 154.571 2.460 30 40 AEEB C=C(C)[Si](C)(C)C 195807504 IIWSLXWOGWUDPL-UHFFFAOYSA-N 114.264 2.440 30 40 AEEB N#Cc1cc(C(=O)C(F)F)ccc1F 307155232 DRMKBUJMVPLJDV-UHFFFAOYSA-N 199.131 2.145 30 40 AEEB C=C1CCCN(Cc2ccncc2)C1 575606394 JDZQHMQJEGLJCL-UHFFFAOYSA-N 188.274 2.234 30 40 AEEB C=C(Cl)CCCCC(=O)O 2579540 HAVJKSMJQQSXNA-UHFFFAOYSA-N 162.616 2.384 30 40 AEEB C=CCN(C)C(=O)OC(C)(C)C 38416041 SCCPQPQIOJNZIE-UHFFFAOYSA-N 171.240 2.039 30 40 AEEB in-vitro C=CCCNCc1ccc(OC)cc1 70591308 BXDPHEHBHSIQGL-UHFFFAOYSA-N 191.274 2.361 30 40 AEEB N#C[C@H]1C[C@H]2C=C[C@H]1CC2 104362712 WFLYMJQGWKVLTO-XHNCKOQMSA-N 133.194 2.112 30 40 AEEB N#Cc1nccnc1-c1ccsc1 215679304 ANINZHNSTUGDNC-UHFFFAOYSA-N 187.227 2.077 30 40 AEEB N#CC[C@H](C#N)[C@@H]1C=CCC1 1721567 ZDEPPBXZBCHDLB-RKDXNWHRSA-N 146.193 2.006 30 40 AEEB Cc1cccc(C)c1NC[C@@H]1CO1 2048295 OLKCTRBJTGRLAV-SNVBAGLBSA-N 177.247 2.114 30 40 AEEB N#CCc1nc2c(Cl)cccc2[nH]1 59901663 DALSHDJJJIBPSO-UHFFFAOYSA-N 191.621 2.282 30 40 AEEB CCO/C=C1/C[C@H](C)CCC1=O 82556833 ZUWOIAQXNSLKNC-XZZQCUQZSA-N 168.236 2.296 30 40 AEEB COC1CCC(CC#N)CC1 95348304 MMELDRSBAHTDLQ-UHFFFAOYSA-N 153.225 2.105 30 40 AEEB in-vitro CC12C(C)([C@@]3(C)O[C@]13C)[C@@]1(C)O[C@]21C 104109534 IAICHWCBJHUEAN-IVWMKOAXSA-N 194.274 2.121 30 40 AEEB C[C@H](C/C=N/O)CCCC(C)(C)O 104393419 IFWXPWFBBKIGIM-OHMLCJAVSA-N 187.283 2.414 30 40 AEEB N#Cc1ccc(-c2cocn2)cc1 146717078 RRNKWZGAEKLCQM-UHFFFAOYSA-N 170.171 2.213 30 40 AEEB N#C[C@@]1(Cl)Cc2ccccc21 3848329 ANKHHWJCRCJNAV-VIFPVBQESA-N 163.607 2.200 30 40 AEEB CCO[C@H](C#N)c1ccccc1 14503069 RTTFWOLWRMFSKA-SNVBAGLBSA-N 161.204 2.288 30 40 AEEB in-vitro C=CCOc1cc(C)ccc1N 32006207 KSTXWJYSBMEJCE-UHFFFAOYSA-N 163.220 2.142 30 40 AEEB O=CCc1ccccc1OC(F)F 82954694 DFLUQZKEHUOGCH-UHFFFAOYSA-N 186.157 2.029 30 40 AEEB C#Cc1ccc(Cl)cc1C(=O)OC 98185953 VKOYPZFKWGGELN-UHFFFAOYSA-N 194.617 2.108 30 40 AEEB C=CCOc1nc(C)cs1 585652897 YMFHQXHKMRZWEL-UHFFFAOYSA-N 155.222 2.016 30 40 AEEB CCO/N=C1/CCCc2noc(C)c21 4752199 KOXZBQNSXVSZKO-FLIBITNWSA-N 194.234 2.060 30 40 AEEB N#CC(C#N)c1ccnc2ccccc12 11535870 ZABPVUGLNITOEY-UHFFFAOYSA-N 193.209 2.366 30 40 AEEB N#CCCc1cc(F)ccc1F 44421683 SPTZKVGHAQARSW-UHFFFAOYSA-N 167.158 2.421 30 40 AEEB C=C(C)c1ncc(Br)cn1 72192431 NFYTXBRLWHNGBJ-UHFFFAOYSA-N 199.051 2.272 30 40 AEEB CC(C)(C#N)C1(O)CCCCC1 75555492 CAPFEGFDDNRVFW-UHFFFAOYSA-N 167.252 2.231 30 40 AEEB C[C@H](CC=O)CC[C@@H](C)CC=O 224861783 TXBHGFVAFHEADL-AOOOYVTPSA-N 170.252 2.217 30 40 AEEB c1ccc([S+]2CCCC2)cc1 4208843 BGAQJCMIJBBSOJ-UHFFFAOYSA-N 165.281 2.458 30 40 AEEB C/C=N\Nc1ccccc1 8616003 KURBTRNHGDQKOS-MBXJOHMKSA-N 134.182 2.104 30 40 AEEB Cc1noc2c1/C(=N\O)CC(C)(C)C2 11551504 XPLYXIZROZQZJO-XFFZJAGNSA-N 194.234 2.134 30 40 AEEB Cc1ccc(C#CCCCO)c(C)c1 95633534 DZQUQJCQYUZOGB-UHFFFAOYSA-N 188.270 2.427 30 40 AEEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2C#N 100363314 OARQTPOKKFBNSD-SOCHQFKDSA-N 177.247 2.151 30 40 AEEB CC(=O)/C=C\[C@H]1CC=CCC1 31623574 LFDNNILGCLEANA-DMEOUFDRSA-N 150.221 2.488 30 40 AEEB N#Cc1cnc2cc(F)ccc2c1 34578459 CRDISMZBOJPSJG-UHFFFAOYSA-N 172.162 2.246 30 40 AEEB COc1cccc2ncc(C#N)cc12 59870753 RCTBBAUFMPEBPE-UHFFFAOYSA-N 184.198 2.115 30 40 AEEB CC(C)(C)OC(=O)C1(C#N)CCCC1 220375666 OBHNLILTNCSRQY-UHFFFAOYSA-N 195.262 2.412 30 40 AEEB CC1=C[C@@H](C)C[C@H](C=O)C1 4706050 ZHDQGHCZWWDMRS-APPZFPTMSA-N 138.210 2.178 30 40 AEEB Cc1ccc(/N=N\C(C#N)C#N)cc1 12494998 PVMNLJXFLNGWDN-YPKPFQOOSA-N 184.202 2.494 30 40 AEEB COc1ccc(/N=C/N(C)C)c(C)c1 18120287 XRZYPUGVMKQLQP-XYOKQWHBSA-N 192.262 2.225 30 40 AEEB CCNc1cccc(F)c1C#N 34165626 BGLZOTRRZALIFR-UHFFFAOYSA-N 164.183 2.129 30 40 AEEB Cc1cc(C#N)ccc1-n1cccn1 37732974 JCEGANNNVQBIRO-UHFFFAOYSA-N 183.214 2.052 30 40 AEEB O=CCCc1ccc2ncccc2c1 88107253 KQNNNVCWYUWVCH-UHFFFAOYSA-N 185.226 2.366 30 40 AEEB CC1=C(C)C[C@H]2C(=O)C=CC(=O)[C@@H]2C1 100487389 IQXXMOWPSFRMSL-NXEZZACHSA-N 190.242 2.057 30 40 AEEB C=C(C)C(=O)OCCCCC 1577276 GYDSPAVLTMAXHT-UHFFFAOYSA-N 156.225 2.296 30 40 AEEB COc1ccc(F)cc1CS 19415367 NMQGIZBZUAOIHA-UHFFFAOYSA-N 172.224 2.264 30 40 AEEB in-vitro CC(C)c1nc(O)c(Cl)cc1C#N 96510631 WRFJRJPWOVAFJE-UHFFFAOYSA-N 196.637 2.436 30 40 AEEB NCC#Cc1cccc(C(F)(F)F)c1 8983647 DSWJTEWSTNBRHW-UHFFFAOYSA-N 199.175 2.016 30 40 AEEB C/C(=N/O)c1cc(F)ccc1F 105626115 PNDLMUZXCOMQSH-WZUFQYTHSA-N 171.146 2.163 30 40 AEEB C=CC[C@@H](O)c1nc(C)cs1 133650184 KPRARBAGGPBYNO-SSDOTTSWSA-N 169.249 2.061 30 40 AEEB CCCCCC(=O)C(C)(C)C=O 199742515 IYWPNBNAFDTQMI-UHFFFAOYSA-N 170.252 2.361 30 40 AEEB C=C1C(=O)OC[C@@]2(C)CCCC[C@H]12 1759537 LUEGGDGWTLYWGD-MWLCHTKSSA-N 180.247 2.296 30 40 AEEB Cc1ccc(CC=O)cc1C 2581167 ZEDGDXNOJMGMMM-UHFFFAOYSA-N 148.205 2.045 30 40 AEEB N#CC(C#N)[C@@H]1CCCCCCC1=O 35323561 WBMSLILJTAXXFI-JTQLQIEISA-N 190.246 2.189 30 40 AEEB CC(=O)/C(=C\O)Cc1ccccc1 100365661 AMEYVEGHAUMJKU-FLIBITNWSA-N 176.215 2.260 30 40 AEEB O=C1C=C2C=C(O)CC[C@@H]2CC1 196389520 LWNFFISCITYFKK-SSDOTTSWSA-N 164.204 2.128 30 40 AEEB CC[C@@H](C)n1c(C#N)cc(N)c1C 225852358 GHAQENNFJWDRMA-SSDOTTSWSA-N 177.251 2.221 30 40 AEEB CC[C@@]12CCC(=O)C=C1CCCC2=O 1570005 CWQZHEQFLXDTFQ-GFCCVEGCSA-N 192.258 2.425 30 40 AEEB CCC(=O)c1ccc(OCC#N)cc1 19440636 IAUVXBJEUVGIEF-UHFFFAOYSA-N 189.214 2.182 30 40 AEEB COc1ccccc1/C(Cl)=N/O 38363399 KVDMQNUSKPRBGU-NTMALXAHSA-N 185.610 2.070 30 40 AEEB COC(=O)CCCCCCCC=O 1684704 JMLYDLZRFNYHHO-UHFFFAOYSA-N 186.251 2.089 30 40 AEEB in-vitro C[C@H](C=O)c1ccc(F)cc1 32005686 AANCPBXTNIZNIJ-SSDOTTSWSA-N 152.168 2.128 30 40 AEEB in-vitro FC(F)C(F)(F)C(F)(F)F 60255944 UKACHOXRXFQJFN-UHFFFAOYSA-N 170.027 2.449 30 40 AEEB C=C(F)COc1ccccc1C(=O)O 96528118 DXGOWTMONWSAEV-UHFFFAOYSA-N 196.177 2.247 30 40 AEEB C#Cc1nc(C(F)(F)F)cs1 218732915 WFSKSKNAIAIPON-UHFFFAOYSA-N 177.150 2.143 30 40 AEEB CCOC(=O)/N=C/c1ccc(F)cc1 2510987 WQPTUPGGVKQJKT-KPKJPENVSA-N 195.193 2.401 30 40 AEEB C/C(=N\O)c1cc2ccccc2[nH]1 6021777 GPTGZLNWXWOJLP-KPKJPENVSA-N 174.203 2.366 30 40 AEEB O=C1CCC/C1=C\c1ccccn1 28115522 SGBIOWPSJCFCDK-CMDGGOBGSA-N 173.215 2.218 30 40 AEEB CCc1cccc(N(C#N)CC#N)c1 75107695 GYNAKWFCRWKYLT-UHFFFAOYSA-N 185.230 2.060 30 40 AEEB C#Cc1cccc(OCC2CC2)c1 90628133 IPJNNKIUAYFNQZ-UHFFFAOYSA-N 172.227 2.457 30 40 AEEB COc1ccc2c(c1)C[S@+](C)C=C2 104168562 UVSTYNWEUNULRF-ZDUSSCGKSA-N 193.291 2.428 30 40 AEEB COC(=O)[C@@](C)(C#N)/C(C)=C/C(C)C 1600423 FMERZPGHMMIVDR-LAHYYIKRSA-N 195.262 2.292 30 40 AEEB N#CC(F)(F)C(F)(F)C(F)(F)F 1847489 BOZRBIJGLJJPRF-UHFFFAOYSA-N 195.037 2.343 30 40 AEEB CC(C)(C=O)OCc1ccccc1 34589310 JRXDMMPRRCEHHL-UHFFFAOYSA-N 178.231 2.181 30 40 AEEB C[C@@H](C=O)Cc1ccccc1 1589915 HEPHYCJJLAUKSB-SECBINFHSA-N 148.205 2.064 30 40 AEEB biogenic,in-vitro N#CCc1cc(F)cc2ncoc12 89263569 DRAIRXADPYNYSY-UHFFFAOYSA-N 176.150 2.033 30 40 AEEB Cc1ccc(C#C[C@H](C)O)cc1Cl 95631632 DTMPQUFWPMGBGF-VIFPVBQESA-N 194.661 2.381 30 40 AEEB C=C(C)[C@H]1CC=C(C)[C@@H](N)C1 3171737 QVNFAYCKTIZINB-UWVGGRQHSA-N 151.253 2.246 30 40 AEEB C=C(C)[C@@H]1CC=C(C(=O)OC)CC1 4976264 JMMLJZJUVKEVCK-SECBINFHSA-N 180.247 2.462 30 40 AEEB CC(C)(C#N)NC1CCCCC1 20177656 BEZHOMANQFCBNG-UHFFFAOYSA-N 166.268 2.211 30 40 AEEB C[C@@H](C=O)c1ccc(F)cc1 32005683 AANCPBXTNIZNIJ-ZETCQYMHSA-N 152.168 2.128 30 40 AEEB in-vitro N#CCc1cccnc1C(F)(F)F 44370757 KOBJGXAOLWPNNU-UHFFFAOYSA-N 186.136 2.166 30 40 AEEB C#CCC#Cc1ccccc1 1756704 QPCKXALBLLVOLL-UHFFFAOYSA-N 140.185 2.061 30 40 AEEB N#C[C@]1(Cl)Cc2ccccc21 3848330 ANKHHWJCRCJNAV-SECBINFHSA-N 163.607 2.200 30 40 AEEB CC(=O)/C=C/[C@@H]1CC=CCC1 4429379 LFDNNILGCLEANA-QROSGCPLSA-N 150.221 2.488 30 40 AEEB Cc1cc([N+](=O)[O-])c(C#N)cc1Cl 104459764 LMPTTWWTJZVGMK-UHFFFAOYSA-N 196.593 2.428 30 40 AEEB C[C@H]1CCCC[C@H]1S 26515302 ICOZZYFCTGILJV-NKWVEPMBSA-N 130.256 2.495 30 40 AEEB CC[C@@H](CC#N)NCc1ccccc1 36987058 QEBIAEXYSLVUQI-LBPRGKRZSA-N 188.274 2.468 30 40 AEEB N#CC[C@H](CC(=O)O)c1ccccc1 84451252 MZGSUTHFZYOIHU-SNVBAGLBSA-N 189.214 2.159 30 40 AEEB in-vitro Cc1cc(C)n(-c2ccccc2C#N)n1 140288 NLASKPKNIAXNMH-UHFFFAOYSA-N 197.241 2.361 30 40 AEEB C=CCn1c(=O)cc(C)c2ccccc21 1393979 NHULICVLNSQZPW-UHFFFAOYSA-N 199.253 2.496 30 40 AEEB N#CC/C=N/OCc1ccc(F)cc1 5344432 WWDSNNOVIWZNSF-NTUHNPAUSA-N 192.193 2.242 30 40 AEEB Cc1cc(C)c2[nH]c(=O)c(C#N)cc2c1 11956341 YDVSOWXHUHDBEZ-UHFFFAOYSA-N 198.225 2.017 30 40 AEEB O=C[C@@H]1C[C@H]1c1cccc(F)c1 75422295 QIYXPGFSRMUTQR-WPRPVWTQSA-N 164.179 2.128 30 40 AEEB C#C[C@H]1C[C@H]1c1ccccc1 85210701 NTSXPVAFKWNQIA-GXSJLCMTSA-N 142.201 2.423 30 40 AEEB Cc1ccc(CC#N)cc1C 1628284 XNSHCUIBMZSUGL-UHFFFAOYSA-N 145.205 2.370 30 40 AEEB C[C@@]1(c2ccc(F)cc2)CO1 19729134 PASVNUFCKZMCHY-VIFPVBQESA-N 152.168 2.071 30 40 AEEB C=C(C)[C@H](C)NC(=O)OC(C)(C)C 34414192 HIBSPHXYBKKLRS-QMMMGPOBSA-N 185.267 2.476 30 40 AEEB Cc1cc([C@@H]2CO2)n(C(C)(C)C)n1 217531005 ZYZJCCBGBPQMMJ-VIFPVBQESA-N 180.251 2.018 30 40 AEEB CCN1CC[C@@H](C=O)c2ccccc21 217550239 DNOJIPPYTMBVMQ-JTQLQIEISA-N 189.258 2.199 30 40 AEEB C=CCn1c(C#N)ccc1CCC 226026067 UDKRBOBIDICCHM-UHFFFAOYSA-N 174.247 2.498 30 40 AEEB C=CCn1c(CCC)ccc1C(=O)O 226026077 MACKLHBREPFMEM-UHFFFAOYSA-N 193.246 2.325 30 40 AEEB C#Cc1ccoc1C(F)(F)F 575421804 BKMHYQOKNSIULE-UHFFFAOYSA-N 160.094 2.280 30 40 AEEB CC(C)C1=CC(=O)CCC1 4802716 DAHAVRKJEICQTM-UHFFFAOYSA-N 138.210 2.322 30 40 AEEB Cc1ccc(NC(=O)CS)c(C)c1 27233071 GZWIAENPJUKEHD-UHFFFAOYSA-N 195.287 2.172 30 40 AEEB CCCC(CCC)=NCCCO 31688754 QIWKEZDEZQZIOB-UHFFFAOYSA-N 171.284 2.410 30 40 AEEB C=CCOc1ccc(CN)cc1Cl 43477417 XWZXWEKCAKNAQI-UHFFFAOYSA-N 197.665 2.364 30 40 AEEB C/C(=N/O)c1ccccc1C 16951317 VSJKFVUSFMENIX-NTMALXAHSA-N 149.193 2.193 30 40 AEEB CCc1ccc([C@@H](C#N)NC)cc1 19989184 ZWKNBJXAKSEIAA-LLVKDONJSA-N 174.247 2.033 30 40 AEEB in-vitro C/C=C/C(=O)c1cccc(C#N)c1 306323866 KNCNBMZONWNLDI-DUXPYHPUSA-N 171.199 2.317 30 40 AEEB C=CCCCC[C@H]1CO1 2016588 UKTHULMXFLCNAV-QMMMGPOBSA-N 126.199 2.132 30 40 AEEB C[C@@]1(C#N)C=Cc2ccccc21 3848275 OOPPAUSUNPPZGA-NSHDSACASA-N 155.200 2.495 30 40 AEEB CC(C)(C)[C@@H](S)CS 5485917 PNRVUTVGOZIUAO-YFKPBYRVSA-N 150.312 2.261 30 40 AEEB C#CCO/N=C(\C)C(C)(C)C 5621312 CPOHZPIEOMTFQX-CSKARUKUSA-N 153.225 2.058 30 40 AEEB C1=C[C@H]2/C(=N\Nc3ccccn3)C[C@@H]2C1 5691527 QLYRHLUFCDPQRB-NCPNGGJUSA-N 199.257 2.446 30 40 AEEB N#Cc1cc2ccccc2cc1O 35923569 JWPUYMTZIAJFKX-UHFFFAOYSA-N 169.183 2.417 30 40 AEEB CC[C@H](C)n1cccc1C#N 75538238 KRXQGJQXUVZRGH-QMMMGPOBSA-N 148.209 2.331 30 40 AEEB C/C(=N/O)c1ccc2c(c1)C[C@@H](C)O2 100080052 HAZVRAJCAJJYKW-BGUMDMQLSA-N 191.230 2.208 30 40 AEEB C#Cc1cncc2ccccc12 39264386 VDIRBUGVPXVPCF-UHFFFAOYSA-N 153.184 2.216 30 40 AEEB COc1ccc(CCC=O)cc1C 107166396 LYWUHGJGLHVXCO-UHFFFAOYSA-N 178.231 2.135 30 40 AEEB Cn1cccc1/C=N/Nc1ccccc1 220697343 LRCGRHBKCCLKJK-JLHYYAGUSA-N 199.257 2.471 30 40 AEEB C=CCc1ccc(OC)c(O)c1 517281 NPBVQXIMTZKSBA-UHFFFAOYSA-N 164.204 2.129 30 40 AEEB biogenic,in-vitro C#C[C@H](CCC)NCCCC 1693453 RUHBHVJGYGYXOH-SNVBAGLBSA-N 153.269 2.178 30 40 AEEB CC/C=N/C(C)(C)C 33965983 WTXVHWJXWDLITB-SOFGYWHQSA-N 113.204 2.266 30 40 AEEB Cc1cc(C)c(C#N)c([N+](=O)[O-])c1 113636088 MWTLDKRLXOSJHK-UHFFFAOYSA-N 176.175 2.083 30 40 AEEB C[C@H]1CC[C@@](C)(C=O)C1 217890566 MZGZBRGBFPNHCH-JGVFFNPUSA-N 126.199 2.012 30 40 AEEB C=CCc1ccc(OC(C)=O)cc1 21994919 AXHHVVBUOKYKJO-UHFFFAOYSA-N 176.215 2.340 30 40 AEEB biogenic,in-vitro CCOC(=O)C[C@H](C#N)CC(C)C 90463036 WBQBMWWPFBMMOD-SECBINFHSA-N 183.251 2.125 30 40 AEEB O=CC[C@H]1CCOc2ccccc21 145536494 VAFAQRPMIWBARO-VIFPVBQESA-N 176.215 2.142 30 40 AEEB CCc1ccccc1-n1cnc(C#N)c1 217746264 RNLZULVCLYLGLX-UHFFFAOYSA-N 197.241 2.306 30 40 AEEB C=CCOCCCCC 2528340 QHOPNDWHOHMZPV-UHFFFAOYSA-N 128.215 2.379 30 40 AEEB C=CC[C@@H](O)c1ccc([N+](=O)[O-])cc1 33947181 DMLPRMJRAPIESK-SNVBAGLBSA-N 193.202 2.204 30 40 AEEB Cc1cc(CC#N)c(CC#N)cc1C 1735798 HNLKFFIZNUYEFJ-UHFFFAOYSA-N 184.242 2.436 30 40 AEEB CC(=O)[C@H](C#N)c1ccc(F)cc1 3913645 BASLPLDKFVWJLO-JTQLQIEISA-N 177.178 2.022 30 40 AEEB in-vitro CC1=CC(C)(C)CCC1=O 4538148 VIBRIVSJBYFUNF-UHFFFAOYSA-N 138.210 2.322 30 40 AEEB in-vitro O/N=C1\CCC[C@H]2CCC[C@@H]12 5426170 QNDSJLBANFUPIE-GAKMQHSGSA-N 153.225 2.417 30 40 AEEB C=CC[C@@H](O)c1cccc(F)c1 15441110 AFBZZQDKVXSARI-SNVBAGLBSA-N 166.195 2.435 30 40 AEEB N#Cc1ccnc(OC2CCCC2)c1 19482202 TWRNNXFTWJEWHT-UHFFFAOYSA-N 188.230 2.275 30 40 AEEB CCSc1cccnc1C#N 130894101 LHWIVCLPFWAWCF-UHFFFAOYSA-N 164.233 2.065 30 40 AEEB N#C[C@@H]1CC(=O)C[C@H](C(F)(F)F)C1 225757240 QVNJODHLNJMPOK-NTSWFWBYSA-N 191.152 2.058 30 40 AEEB C1=C[C@H]2/C(=N\Nc3ccccn3)C[C@H]2C1 5691524 QLYRHLUFCDPQRB-IUVOVWGLSA-N 199.257 2.446 30 40 AEEB CC(C)(O)C#Cc1cc(F)cc(F)c1 26547990 ZYNRUVVKMWCQBJ-UHFFFAOYSA-N 196.196 2.087 30 40 AEEB Cc1ccc2[nH]c(C#N)cc2c1 82200438 GSISCDAYSLZSLY-UHFFFAOYSA-N 156.188 2.348 30 40 AEEB CC1(C)Oc2ccccc2[C@H]2O[C@@H]21 100069907 AXWDPRJZZIUQPF-ZJUUUORDSA-N 176.215 2.298 30 40 AEEB C=C1CCCN(C(=O)NC(C)(C)C)C1 575615655 IRTRHQSRQIMWEJ-UHFFFAOYSA-N 196.294 2.147 30 40 AEEB C=C(C)C(F)(F)F 2584258 VJOAJCOCCYFXPR-UHFFFAOYSA-N 110.078 2.125 30 40 AEEB Cn1ccc2ccc(C(=O)CC#N)cc21 1857794026 XCMFZCLOCINOKH-UHFFFAOYSA-N 198.225 2.275 30 40 AEEB N#Cc1cc2c(O)cccc2s1 95080320 JTDFGDNWJPUOGH-UHFFFAOYSA-N 175.212 2.479 30 40 AEEB in-vitro C=CCC12CC(C1)C2 1772820968 SUGUPYUTGWBOIQ-UHFFFAOYSA-N 108.184 2.363 30 40 AEEB CCCCNC(C)(C)/C(C)=N\O 5421354 MDMDFBIZHQBALW-FLIBITNWSA-N 172.272 2.005 30 40 AEEB c1ccc(SC[C@@H]2CO2)cc1 19863768 MYBWNWNBXBBZKW-QMMMGPOBSA-N 166.245 2.178 30 40 AEEB C[C@H](C#N)C(C)(C)C 37245493 XNBZBTZXGQNTNY-ZCFIWIBFSA-N 111.188 2.192 30 40 AEEB in-vitro C=CCCCO[C@@H]1CCCCO1 38434040 AKJZBRLPMYBWCF-JTQLQIEISA-N 170.252 2.496 30 40 AEEB Cc1ccc(C(=O)[C@H](F)C#N)cc1 63110810 LFNUWMRSQGUFOL-SECBINFHSA-N 177.178 2.039 30 40 AEEB N#CCC[C@H]1[C@@H]2CC[C@H](C2)[C@H]1C#N 101125869 RWGHWESYRBVGNB-CHWFTXMASA-N 174.247 2.476 30 40 AEEB C[C@H](F)COc1ccccc1C#N 212795833 IFRJFSXQVAMQEL-QMMMGPOBSA-N 179.194 2.295 30 40 AEEB C=CC[C@@H](C)/C=C(\C)CO 2539263 YBRHBMHQQIEOOL-GTUWVTDSSA-N 140.226 2.137 30 40 AEEB in-vitro Cc1ccc2c(N)c(C#N)sc2n1 84204 FRPUSNBCUUHWOT-UHFFFAOYSA-N 189.243 2.059 30 40 AEEB C[C@H](CC#N)NCc1cccc(F)c1 37871340 UJRYGWMWVOKOKT-SECBINFHSA-N 192.237 2.217 30 40 AEEB CCN(CCC#N)C(=O)OC(C)(C)C 42454224 XRDFAXVFALILIJ-UHFFFAOYSA-N 198.266 2.157 30 40 AEEB in-vitro C#CC[C@@H](C#C)c1ccccc1 59726359 FQJVPLBLJHLNJV-LLVKDONJSA-N 154.212 2.427 30 40 AEEB N#C[C@@]1(Cl)C[C@@H]2C=C[C@@H]1CC2 100353000 UXJUGRIRUINQDY-HLTSFMKQSA-N 167.639 2.474 30 40 AEEB CN(C)/N=C/C=C/c1ccccc1 1697757 WUBUQVFPZNEPKG-LWGDNYCUSA-N 174.247 2.247 30 40 AEEB CN(C)/N=C\C=C/c1ccccc1 12417018 WUBUQVFPZNEPKG-IXMUGINYSA-N 174.247 2.247 30 40 AEEB C1CCCC(=NOC[C@@H]2CO2)CC1 22115818 IAWDGSCDDLTCLU-JTQLQIEISA-N 183.251 2.112 30 40 AEEB CC(=O)c1cc(C#N)cn1C(C)C 78404432 UESYQTFMZKTSTK-UHFFFAOYSA-N 176.219 2.143 30 40 AEEB Cc1cc(C#CC[C@@H](C)O)ccc1F 95632374 SORGQJWEOFUFKN-SNVBAGLBSA-N 192.233 2.257 30 40 AEEB C#C[C@@](C)(O)c1ccc(Cl)cc1 2042601 WSXYENQOYIPGFY-SNVBAGLBSA-N 180.634 2.181 30 40 AEEB Fc1cccc2c1CC[C@H]1O[C@@H]21 16083203 QSUPFUXMGGTZSY-ZJUUUORDSA-N 164.179 2.212 30 40 AEEB C[C@@H](NC1CC1)c1cccc(C#N)c1 37183855 JKLZRPZTJAVUGP-SECBINFHSA-N 186.258 2.371 30 40 AEEB Cc1ccc(C#CC(C)(C)O)c(C)c1 95633498 SNWGTGXIEFKKQE-UHFFFAOYSA-N 188.270 2.426 30 40 AEEB Cc1nc2ccc(C#N)cc2s1 6072165 BSQUFWQEXRABMJ-UHFFFAOYSA-N 174.228 2.476 30 40 AEEB in-vitro CC1(C)[C@]2(C)CC[C@]1(CC#N)C(=O)O2 217632824 WYGMPTAEDYCKFL-QWRGUYRKSA-N 193.246 2.022 30 40 AEEB Fc1ccc2c(c1)[C@H]1O[C@H]1CC2 19796257 PKNYNYAUDVVLDL-VHSXEESVSA-N 164.179 2.212 30 40 AEEB C=CCCC[C@H](C)C(=O)O 39402321 IVIKGKAWCGPRBQ-ZETCQYMHSA-N 142.198 2.063 30 40 AEEB N#Cc1cccc([C@H]2CCCCN2)c1 44135447 DMMYJVIPLWHERZ-GFCCVEGCSA-N 186.258 2.373 30 40 AEEB Cc1c(C)c(C#N)c(C)c(C)c1N 68675218 WNIGWJVVEYJRKE-UHFFFAOYSA-N 174.247 2.374 30 40 AEEB COc1cc(C#N)c2ccccc2n1 71790853 XZANBBKOOLJQBU-UHFFFAOYSA-N 184.198 2.115 30 40 AEEB in-vitro Cc1ccccc1[C@@H](C)C=O 75538196 DWSXBFKYFXHHIL-VIFPVBQESA-N 148.205 2.297 30 40 AEEB N#CCc1cccc2cc[nH]c12 39095525 DKFCVYPZODIIMM-UHFFFAOYSA-N 156.188 2.234 30 40 AEEB in-vitro COc1ccc(CC=O)c(Cl)c1 43502219 FNJIVHKDIKGFDU-UHFFFAOYSA-N 184.622 2.090 30 40 AEEB OCCC#Cc1cccc(Cl)c1 44568216 LTUABEPXIVTWEC-UHFFFAOYSA-N 180.634 2.074 30 40 AEEB Cc1ccc(F)cc1C#CC(C)(C)O 95632382 TXOGTORBLAESOV-UHFFFAOYSA-N 192.233 2.257 30 40 AEEB ON=Cc1ccc(N2CCCC2)cc1 389159346 LHLQIBZOQKKJHS-UHFFFAOYSA-N 190.246 2.095 30 40 AEEB N#Cc1ccc(C(=O)C(F)(F)F)cc1 2378545 NBHZKHMJVZRCIY-UHFFFAOYSA-N 199.131 2.303 30 40 AEEB in-vitro Cc1c(C#N)ccc(F)c1F 19616263 LMGHUTIUVKVZNH-UHFFFAOYSA-N 153.131 2.145 30 40 AEEB in-vitro Cc1cc(C#N)c(F)c(F)c1F 75838791 YGPGEONJNJEVRH-UHFFFAOYSA-N 171.121 2.284 30 40 AEEB CC[C@H](S)C(C)C 32150137 NTRKGRUMBHBCAM-LURJTMIESA-N 118.245 2.351 30 40 AEEB N#Cc1cc2cccnc2s1 98210519 NUJCKNXBTKARRL-UHFFFAOYSA-N 160.201 2.168 30 40 AEEB O=C1CCC=C1OCc1ccccc1 135777344 NEBMCHBVFNIBDD-UHFFFAOYSA-N 188.226 2.450 30 40 AEEB Cc1ccc(C#N)n1-c1ccccn1 223748266 QOHSGJYCQUGLIH-UHFFFAOYSA-N 183.214 2.052 30 40 AEEB N#Cc1c(F)cccc1C(=O)C1CC1 306544886 ZNPGYCSMOBGILD-UHFFFAOYSA-N 189.189 2.290 30 40 AEEB CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C 967600 DCSCXTJOXBUFGB-SFYZADRCSA-N 150.221 2.178 30 40 AEEB biogenic,in-vitro CNc1cc(Cl)ccc1C#N 62785154 NDVNVOFPMUCYRX-UHFFFAOYSA-N 166.611 2.253 30 40 AEEB in-vitro CC(C)COc1ccc(C#N)c(O)c1 72219812 VMDXFBUJNNATEA-UHFFFAOYSA-N 191.230 2.299 30 40 AEEB N#Cc1ccnc2ccsc12 91294496 YSTMLMGSZZBOKL-UHFFFAOYSA-N 160.201 2.168 30 40 AEEB CC1(CC#N)CC(F)(F)C1 575598544 OTRHGOGXSBVTMZ-UHFFFAOYSA-N 145.152 2.335 30 40 AEEB C=C1CCCN(Cc2cccnc2)C1 575606098 BAYOPMMGEISQJE-UHFFFAOYSA-N 188.274 2.234 30 40 AEEB C=C/C=N/Nc1ccccc1 1692378 MTZCUZLIGJOYHD-CSKARUKUSA-N 146.193 2.270 30 40 AEEB CC1=CC[C@@H](C=O)[C@@H](C)C1 3882934 CHVQGLOTUNUPHU-IUCAKERBSA-N 138.210 2.178 30 40 AEEB CCc1ccc(NC(=O)CS)cc1 5214008 QYKCWUAXBLGWOK-UHFFFAOYSA-N 195.287 2.117 30 40 AEEB in-vitro C=CC[C@@H](O)c1ccc(OC)c(F)c1 15441093 LICJOUKQRNVEPI-SNVBAGLBSA-N 196.221 2.444 30 40 AEEB Cc1c(N)cc(C#N)cc1Cl 26508336 CDIWHKSGNRCFGR-UHFFFAOYSA-N 166.611 2.102 30 40 AEEB CCOc1ccc([C@@H]2C[C@H]2C=O)cc1 75422232 ROOUCVFZCFDYLH-JQWIXIFHSA-N 190.242 2.388 30 40 AEEB COc1ccc2c(c1)[C@H]1O[C@@H]1CC2 100234960 RUCLYSUECJYTCJ-GHMZBOCLSA-N 176.215 2.081 30 40 AEEB CCc1c(C)cnc(S)c1C#N 1775967227 KZLPOVIWWDKFEP-UHFFFAOYSA-N 178.260 2.113 30 40 AEEB CC(=O)[C@H](c1ccccc1)[N+](C)(C)C 5883765 SCVIAXZYTSUGHY-GFCCVEGCSA-N 192.282 2.023 30 40 AEEB NC1=CC(=O)C[C@@H](c2cccs2)C1 22126786 CSHYOFNJJCIXHS-ZETCQYMHSA-N 193.271 2.037 30 40 AEEB C#C[C@H]1C[C@@H]1c1ccccc1 85210699 NTSXPVAFKWNQIA-ONGXEEELSA-N 142.201 2.423 30 40 AEEB N#Cc1ncccc1/C=C\N1CCCC1 95635065 DUDNCLOJTBRGKO-UITAMQMPSA-N 199.257 2.020 30 40 AEEB N#Cc1ccccc1C(=O)C(F)F 307148542 PNVQXWRFTJITHA-UHFFFAOYSA-N 181.141 2.006 30 40 AEEB C=C(C)C1(C)OCC(C)(C)CO1 1591491 PHIMSFUSLHRHFK-UHFFFAOYSA-N 170.252 2.352 30 40 AEEB C[C@@H](C/C=N\O)CCCC(C)(C)O 8622623 IFWXPWFBBKIGIM-LZUGORFDSA-N 187.283 2.414 30 40 AEEB CCc1cccc(OCC#N)c1 11834400 NZLAJDZMEDIAAK-UHFFFAOYSA-N 161.204 2.151 30 40 AEEB N#Cc1ccc(CO)c2ccccc12 71621956 PZKDOSHWQBLVJW-UHFFFAOYSA-N 183.210 2.204 30 40 AEEB CCCCCC(=O)C[n+]1ccccc1 1666377 PBKWXCNXOGZJHB-UHFFFAOYSA-N 192.282 2.124 30 40 AEEB C[C@H]1CC[C@@H](C=O)[C@@H](C)C1 13626953 OMLOASXVBUNPTN-CIUDSAMLSA-N 140.226 2.258 30 40 AEEB CC(=O)/C=C\C=C(C)C 14591922 KSKXSFZGARKWOW-XQRVVYSFSA-N 124.183 2.098 30 40 AEEB endogenous,in-man C[C@@H](NCCC#N)c1ccccc1 19736895 DNHYDVVIQFEOGM-SNVBAGLBSA-N 174.247 2.251 30 40 AEEB O/N=C1/C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]12 104372666 UNROLZDFYHGANB-RFYKUUMPSA-N 163.220 2.049 30 40 AEEB N#CC1CCC(/C(Cl)=N/O)CC1 514252413 UVTAJZQTQMQTGQ-FLIBITNWSA-N 186.642 2.343 30 40 AEEB CCCCC[C@H](C=O)CCOC 575422523 HMXTYZQNYKNRQL-JTQLQIEISA-N 172.268 2.418 30 40 AEEB N#CCCCNc1ccccc1 1598103 QMBPIQSHYXCCMR-UHFFFAOYSA-N 160.220 2.402 30 40 AEEB F[C@@H](OC(F)(F)F)C(F)(F)F 8698271 UDKWMTKIRQSDHF-SFOWXEAESA-N 186.026 2.381 30 40 AEEB CCc1ccccc1C#CCN(C)C 95632126 UQVXPDVRPWCWCZ-UHFFFAOYSA-N 187.286 2.162 30 40 AEEB O=C[C@@H]1CC12CCCCC2 38220184 MFIZELFJJZOMGP-QMMMGPOBSA-N 138.210 2.156 30 40 AEEB O/N=C1\CCCc2c(F)cccc21 95079949 ULDTWMIGAQGOHG-ZRDIBKRKSA-N 179.194 2.340 30 40 AEEB CC1=CC(=O)c2ccc(C)cc2C1=O 899240 YZACZIYTZCJVSN-UHFFFAOYSA-N 186.210 2.320 30 40 AEEB biogenic,in-vitro N#CCCN1CCc2sccc2C1 19508941 VYBYBRXQAVHTGC-UHFFFAOYSA-N 192.287 2.020 30 40 AEEB COc1cccc2c(C#N)nccc12 34143109 VGOWSNRVKZXKNM-UHFFFAOYSA-N 184.198 2.115 30 40 AEEB CC1=CCC[C@@H](C#N)C1 75520120 VPHBOFGVMJNACH-MRVPVSSYSA-N 121.183 2.256 30 40 AEEB N#C[C@@]1(Cl)C[C@@H]2C=C[C@@H]1C2 100015647 UCYKNDOOVFKJKU-PRJMDXOYSA-N 153.612 2.084 30 40 AEEB CC(C)(C#N)N1CCCCCC1 16661299 FIVJKVBKCXGHIV-UHFFFAOYSA-N 166.268 2.165 30 40 AEEB CCC(=O)[C@H](C#N)c1ccc(F)cc1 34975654 LTIRODLXJWWVRN-SNVBAGLBSA-N 191.205 2.412 30 40 AEEB C=CC[C@@H](C)/C=C(/C)CO 38185051 YBRHBMHQQIEOOL-WSQKDGNHSA-N 140.226 2.137 30 40 AEEB N#Cc1ccc(F)c(OC(F)F)c1 202591772 KRVHTJCYGQNZQZ-UHFFFAOYSA-N 187.120 2.299 30 40 AEEB CC[C@](C#N)(OC)c1ccccc1 217431741 CKODESTYUUCGHP-LLVKDONJSA-N 175.231 2.462 30 40 AEEB C=C(C)C(=O)c1cccc(F)c1C#N 307751711 OZZHDYFQSQVKRX-UHFFFAOYSA-N 189.189 2.456 30 40 AEEB CCOC(=O)[C@H](C#N)C1CCCCC1 1677103 NUYCINUWJWAOFR-SNVBAGLBSA-N 195.262 2.270 30 40 AEEB in-vitro CC1=C(/C=N/O)C(=O)[C@@H](C(C)C)C=C1 4266509 VFYUKKTUMWOBDL-TZZQWBKVSA-N 193.246 2.174 30 40 AEEB O/N=C/c1nc2cc(Cl)ccc2o1 13122666 WZEYFHXRDKABGA-ONNFQVAWSA-N 196.593 2.289 30 40 AEEB O/N=C/c1cc(Cl)ncc1Cl 100361660 HWJZBZVZTUBERC-WTDSWWLTSA-N 191.017 2.197 30 40 AEEB c1ccc2c(c1)CC[C@@H]1O[C@H]21 1694737 ZWBOIOUXXAJRAU-VHSXEESVSA-N 146.189 2.073 30 40 AEEB CCCCCCC[N+](=O)[O-] 1845815 UZONFOPDCXAZND-UHFFFAOYSA-N 145.202 2.234 30 40 AEEB endogenous,in-man C=CCC[C@H](O)CCC 2003410 MJWKMORBWQZWOT-MRVPVSSYSA-N 128.215 2.114 30 40 AEEB biogenic CCC/C(C)=N/NC(=S)SC 5781371 OBRWWHFBGVVCMS-SOFGYWHQSA-N 190.337 2.400 30 40 AEEB Cc1ccc(C#CCCO)c(C)c1 37470688 YMWHFEDUIXZXOA-UHFFFAOYSA-N 174.243 2.037 30 40 AEEB Cc1c(Br)ccnc1C#N 95751465 ZXORKPPOJBWEQG-UHFFFAOYSA-N 197.035 2.024 30 40 AEEB Cc1ccc(N=CN(C)C)cc1 256446285 NOBRDGQOCLNSSL-UHFFFAOYSA-N 162.236 2.216 30 40 AEEB CCCCCCCCNC(C)=O 1594652 GLJKLMQZANYKBO-UHFFFAOYSA-N 171.284 2.483 30 40 AEEB in-vitro C/C(=N\N)c1ccc(Cl)s1 6051770 IWCZDQHKGFBYGB-RUDMXATFSA-N 174.656 2.084 30 40 AEEB C=C1C[C@H]2CC(=O)C[C@@H](C1)C2 12341823 YEYBYPNZUQHDMO-DTORHVGOSA-N 150.221 2.322 30 40 AEEB in-vitro N#CCc1cccc2ncccc12 40456480 RUAUQJWMZVLOKP-UHFFFAOYSA-N 168.199 2.301 30 40 AEEB CCCn1cc(CC)cc1C#N 78404999 FLWLFPHBJXKZHC-UHFFFAOYSA-N 162.236 2.332 30 40 AEEB COCCCn1c(C)cc(C#N)c1C 223697973 ZPKPHXLIWFUQDK-UHFFFAOYSA-N 192.262 2.013 30 40 AEEB CC(=O)c1cc(Cl)ccc1C#N 238134154 SYUNWGXTHAAISB-UHFFFAOYSA-N 179.606 2.414 30 40 AEEB C#C[C@@H](CCC)NC(C)(C)C 1687201 OTOCDQGYPCOSPF-VIFPVBQESA-N 153.269 2.176 30 40 AEEB O/N=C1\CSc2ccccc2C1 8665388 IANGBPVSWNHCGC-NTMALXAHSA-N 179.244 2.165 30 40 AEEB Cc1ccc(C)c(C(=O)CC=O)c1 101835668 SVOGELOKHWQOIC-UHFFFAOYSA-N 176.215 2.075 30 40 AEEB C#C[C@]1(O)CCC12CCCCC2 196733139 RPAQCWJTOFADJL-NSHDSACASA-N 164.248 2.095 30 40 AEEB C#CCOc1nccc(C)c1Cl 217585182 VPDITWWAGXKZFF-UHFFFAOYSA-N 181.622 2.055 30 40 AEEB N#C[C@@H](c1ccccc1)N1CCCC1 19934057 ILXWLRGURZUUTM-LBPRGKRZSA-N 186.258 2.347 30 40 AEEB N#CCCC[C@@H]1CCCC(=O)C1 34184097 LBNXUJAXQZAJIU-SECBINFHSA-N 165.236 2.440 30 40 AEEB C#CC[C@@](C)(O)c1ccc(F)cc1 63076720 YVPKTPPEIMFAMI-LLVKDONJSA-N 178.206 2.057 30 40 AEEB C=C1C(=O)O[C@]2(C)C(C)=C(C)[C@]12C 1558824 NCQCVWCLWWJFJS-GHMZBOCLSA-N 178.231 2.214 30 40 AEEB SC[C@@H]1CCCN2CCCC[C@@H]12 4660815 IDJFQEVIICXDDP-UWVGGRQHSA-N 185.336 2.181 30 40 AEEB N#CCc1ccc2cccnc2c1 85344348 HBMKWMMAMFSGAL-UHFFFAOYSA-N 168.199 2.301 30 40 AEEB C1CC[C@]23CCC[C@]2(C1)O3 100216000 ZZKRNOXWEJZPPC-IUCAKERBSA-N 138.210 2.252 30 40 AEEB C/C=N/C1CCCCC1 104841044 QWMYJOXBVBZDJM-XNWCZRBMSA-N 125.215 2.410 30 40 AEEB C=CCc1ccc(CCCO)cc1 141005549 KVHDTOLTZWDJAE-UHFFFAOYSA-N 176.259 2.340 30 40 AEEB CCc1ccc(OCC#N)c(OC)c1 217373921 XBOMCFFXFLJMPF-UHFFFAOYSA-N 191.230 2.160 30 40 AEEB Cc1cccc(C)c1NC[C@H]1CO1 1666053 OLKCTRBJTGRLAV-JTQLQIEISA-N 177.247 2.114 30 40 AEEB N#C[C@H](C=O)c1cccc(Cl)c1 9592634 UXUXZDDLLIRHKD-MRVPVSSYSA-N 179.606 2.146 30 40 AEEB CN(C)[Si](C)(C)CCCC#N 195762125 NSKWHBNUWYCLGX-UHFFFAOYSA-N 170.332 2.057 30 40 AEEB C=C1OC(=O)[C@@H]2CC[C@H](C)C[C@H]12 245228093 CQJWMUSQKXBBMM-NBEYISGCSA-N 166.220 2.109 30 40 AEEB C=C[C@@H](C)[C@](C)(O)C(C)C 5761470 MXUVULIBGSLKGS-RKDXNWHRSA-N 142.242 2.216 30 40 AEEB Cc1cc(C)c(C#N)c(-n2cccc2)n1 45796003 QURUFUYSOWROIY-UHFFFAOYSA-N 197.241 2.361 30 40 AEEB CO/C=C/C(=O)/C=C(\O)C(C)(C)C 101928764 GEILPPAXPNOFBX-UQIVLYAPSA-N 184.235 2.204 30 40 AEEB N#CCc1ccc(OCCCF)cc1 4060630 KSQQAKHSUUKUBY-UHFFFAOYSA-N 193.221 2.491 30 40 AEEB CC(=O)O[C@@H](C)c1cccc(C#N)c1 5763342 IERXFXLYNOKPDI-QMMMGPOBSA-N 189.214 2.182 30 40 AEEB C#CCn1ccc2ccccc21 39095535 YOQSGKCJBGEXMU-UHFFFAOYSA-N 155.200 2.275 30 40 AEEB in-vitro N#Cc1cc(F)cc(Cl)c1O 39128367 QKLCPJJVDFBVBL-UHFFFAOYSA-N 171.558 2.056 30 40 AEEB in-vitro C/C(=N\O)c1ccc2ccccc2n1 104097931 LCSJGIASJLQZLA-MDWZMJQESA-N 186.214 2.433 30 40 AEEB CC(=NO)c1ccc(F)cc1 252370171 YPFOSEYKSLTSSF-UHFFFAOYSA-N 153.156 2.024 30 40 AEEB C#CCNc1c(C)cccc1C 1697841 ISACQIQEYNRYHZ-UHFFFAOYSA-N 159.232 2.349 30 40 AEEB in-vitro N#CC12CCC(CC1)C2 32146927 OJDABTNGJHBQFD-UHFFFAOYSA-N 121.183 2.090 30 40 AEEB Cc1ccc(Cl)cc1C#CCCO 95631727 AJVHBGOKOMRQLQ-UHFFFAOYSA-N 194.661 2.382 30 40 AEEB OCCCC#Cc1cc(F)cc(F)c1 95631912 VASSCMCBEZPWQK-UHFFFAOYSA-N 196.196 2.089 30 40 AEEB CC1(C)[C@@H]2C[C@@H]1C[C@@H]1O[C@]12C 100891367 NQFUSWIGRKFAHK-VEVYYDQMSA-N 152.237 2.210 30 40 AEEB endogenous,in-man ON=C1CCCc2ccccc21 252423493 YFDVQUUMKXZPLK-UHFFFAOYSA-N 161.204 2.201 30 40 AEEB COc1c(C)cc(CC#N)cc1C 2559589 PXCJWMOHBMPEPY-UHFFFAOYSA-N 175.231 2.378 30 40 AEEB Fc1ccc([C@H]2CO2)c(F)c1 19256622 FAEIKHXTPLYZNR-MRVPVSSYSA-N 156.131 2.036 30 40 AEEB in-vitro N#C[C@H]1CCCc2cccnc21 39200190 CMGZNXXFTFOGBG-SECBINFHSA-N 158.204 2.025 30 40 AEEB C=C(C)CN[C@@H](C)c1ccncc1 49855345 CHVAJXUZMTVPMY-JTQLQIEISA-N 176.263 2.308 30 40 AEEB COc1ccc(F)cc1C1(C#N)CC1 84452535 QJAVJZWOJZAISY-UHFFFAOYSA-N 191.205 2.389 30 40 AEEB C=CCN(CC=C)CCN(CC)CC 19365086 MZCAEJJPWJHULI-UHFFFAOYSA-N 196.338 2.002 30 40 AEEB ClC(Cl)(Cl)C[C@H]1CO1 31622951 CYYDNXCYDWWSPS-VKHMYHEASA-N 175.442 2.146 30 40 AEEB C=C(C)c1ccncc1 32167304 MPMPYHKTFSOUHU-UHFFFAOYSA-N 119.167 2.115 30 40 AEEB N#Cc1ccnc(OCC2CCC2)c1 47478154 RVBLVWNPSHQEGB-UHFFFAOYSA-N 188.230 2.132 30 40 AEEB C=C(C)C(=O)c1ccccc1OC 71497000 BQYXTUXXDNQVKI-UHFFFAOYSA-N 176.215 2.454 30 40 AEEB C#C[C@H](N)c1ccc(C(F)(F)F)cc1 85399446 AVMRKAXMFQSUHZ-VIFPVBQESA-N 199.175 2.338 30 40 AEEB CC/C(N)=C\C(=O)c1ccccc1 104179806 NFBGQYOCXUCQOK-CSKARUKUSA-N 175.231 2.122 30 40 AEEB C[C@H]1CC=C[C@@H](C)[C@@H]1C=O 1571078 CJHVOGFYMKIUAW-VGMNWLOBSA-N 138.210 2.034 30 40 AEEB CN(C)/N=C/c1ccccc1Cl 1683106 OZEYYXGFOJMLQY-YRNVUSSQSA-N 182.654 2.236 30 40 AEEB C/N=C(\S)N(C)c1ccccc1 5498603 XOERABXRVAVTCE-UHFFFAOYSA-N 180.276 2.038 30 40 AEEB CC(=O)/C=C\C=C\c1ccco1 8612856 SGYAMNNIKRWVKZ-JGDUWUCISA-N 162.188 2.438 30 40 AEEB C/[N+]([O-])=C\c1ccc2ccccc2c1 16051349 RWBQOISXVZDXLD-UKTHLTGXSA-N 185.226 2.399 30 40 AEEB N#Cc1ccc(Cc2ccccc2)[nH]1 226028113 LMBIHZNGKSMFEP-UHFFFAOYSA-N 182.226 2.477 30 40 AEEB O=C1CCC/C1=C\c1ccco1 500314 PBWBXZYCANWCGJ-BQYQJAHWSA-N 162.188 2.416 30 40 AEEB C=CCCC/C=C/COCCN(C)C 5509034 FLGJDNZBLOOEEF-CMDGGOBGSA-N 197.322 2.477 30 40 AEEB C=CCCCC1OCCCO1 34146176 IGECLBSWTBPFMG-UHFFFAOYSA-N 156.225 2.106 30 40 AEEB in-vitro N#Cc1ccccc1-n1cccc1C#N 160431863 FDFPEMRXAFBNRE-UHFFFAOYSA-N 193.209 2.221 30 40 AEEB C=C(C)[C]1C=C[C@](C)(O)CC1 1560407493 KCCWLKYZGQEFNI-JTQLQIEISA-N 151.229 2.238 30 40 AEEB CCCCCCCCC(=O)C(=O)O 1580781 JBFDBSZCFDASAE-UHFFFAOYSA-N 186.251 2.391 30 40 AEEB in-vitro Cc1ccc(C(C)(C)C=O)cc1 39282061 XZZLLNZAFDGAHD-UHFFFAOYSA-N 162.232 2.472 30 40 AEEB CC(C)(C)c1cc(C#N)c(N)s1 61840858 KSFAVMVIIZCRFM-UHFFFAOYSA-N 180.276 2.499 30 40 AEEB CC1(C)[C@H]2C[C@H]3O[C@]3(C)C[C@H]21 100245354 AGHSZSJVJPSERC-OKJYPTKPSA-N 152.237 2.210 30 40 AEEB N#CC(C(F)(F)F)C(F)(F)F 17401360 IANDTBRACVZUHY-UHFFFAOYSA-N 177.047 2.251 30 40 AEEB CCN(CC)c1ncc(C#N)cc1C 72221125 CXKTUMJRBHCQKP-UHFFFAOYSA-N 189.262 2.108 30 40 AEEB CCc1cc(C)n(CC)c1C#N 78405236 ZTSGNSKXIIJVTN-UHFFFAOYSA-N 162.236 2.251 30 40 AEEB Cc1ncc(C#N)c(C)c1Cl 3881102 HCBKBKLCCUVNOA-UHFFFAOYSA-N 166.611 2.224 30 40 AEEB Cl/C(=N\C1CC1)c1ccco1 4218927 RNVUOZYVKQKESC-NTMALXAHSA-N 169.611 2.427 30 40 AEEB C=CCOc1cc(C)sc1C(=O)O 78712942 MXBMCLLDQOWGOZ-UHFFFAOYSA-N 198.243 2.320 30 40 AEEB N#Cc1cnc2c(F)cccc2c1 83271865 HNRWQTSDXOMTGG-UHFFFAOYSA-N 172.162 2.246 30 40 AEEB C=C(C)C(=O)c1ccc(C#N)c(F)c1 306331846 PZXNNUUPINLYFG-UHFFFAOYSA-N 189.189 2.456 30 40 AEEB COc1ccc2c(c1F)CC[C@@H]2C#N 328578704 SUTZCHZCTHQQQU-SSDOTTSWSA-N 191.205 2.388 30 40 AEEB CC1(C#N)CCCCC1 39318623 KYVFVCXSNCUBTI-UHFFFAOYSA-N 123.199 2.480 30 40 AEEB in-vitro N#Cc1cc(N)cc(-c2ccncc2)c1 47216322 UAPFQGBVPRQABT-UHFFFAOYSA-N 195.225 2.202 30 40 AEEB C=CCCN(C)C(=O)OC(C)(C)C 59682437 MZYNQTOPYXEUDX-UHFFFAOYSA-N 185.267 2.429 30 40 AEEB in-vitro CC1(C)[C@@]2(C)CC[C@]1(CC#N)C(=O)O2 217632740 WYGMPTAEDYCKFL-MNOVXSKESA-N 193.246 2.022 30 40 AEEB C#Cc1cccc(C)c1C 58626246 NFMXTOPFQVKEMY-UHFFFAOYSA-N 130.190 2.285 30 40 AEEB CC1=C(C)C[C@@H]2C(=O)C=CC(=O)[C@H]2C1 100487395 IQXXMOWPSFRMSL-UWVGGRQHSA-N 190.242 2.057 30 40 AEEB N#C[C@H]1CCC2(C1)SCCS2 217904611 UMMQJXHHZVOCBS-ZETCQYMHSA-N 185.317 2.486 30 40 AEEB CC(C)=CCOc1ccc(C#N)cn1 1775973139 IKIBRQQNCVKGFW-UHFFFAOYSA-N 188.230 2.298 30 40 AEEB CC/C=N/c1ccccc1CO 16927110 TVQDRDHSNQWNGI-YRNVUSSQSA-N 163.220 2.291 30 40 AEEB C=CCc1cc(C)ccn1 34172650 ORPKETXIQMFCDU-UHFFFAOYSA-N 133.194 2.119 30 40 AEEB Cc1nc(Cl)ccc1CC#N 44370679 ZVYOSVOFFJPAKE-UHFFFAOYSA-N 166.611 2.110 30 40 AEEB in-vitro CC[C@](C)(O)C#Cc1cccc(F)c1 95632433 LUILTXJNLACLMW-LBPRGKRZSA-N 192.233 2.338 30 40 AEEB COC(=O)[C@@](C)(C#N)/C(C)=C\C(C)C 1600424 FMERZPGHMMIVDR-WDDYJBPVSA-N 195.262 2.292 30 40 AEEB CC(=O)C(C)(CCC#N)CCC#N 1641141 XWNSFEAWWGGSKJ-UHFFFAOYSA-N 178.235 2.189 30 40 AEEB C=C(C)C(=O)N[C@@H](C)c1ccccc1 2389970 JFLWLYFJFFNEMV-JTQLQIEISA-N 189.258 2.440 30 40 AEEB OC1(C#CC(F)(F)F)CCCCC1 3164050 VXNGVDLIHBMZNH-UHFFFAOYSA-N 192.180 2.247 30 40 AEEB Cc1[nH]c(-c2ccccc2)nc1CC#N 11616912 OTRQRKIYHATFKM-UHFFFAOYSA-N 197.241 2.451 30 40 AEEB in-man C=CC[C@H](O)c1ccc(F)cc1 15441125 AOQVKBONTNGXJG-JTQLQIEISA-N 166.195 2.435 30 40 AEEB N#Cc1n[nH]c2cccc(Cl)c12 89195823 KWTONBMRLJOZHC-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB N#Cc1ccc(F)c(F)c1Cl 95093329 ZEDHGLPKGLHFKA-UHFFFAOYSA-N 173.549 2.490 30 40 AEEB N#Cc1cc(-c2cccs2)no1 266248 KBUVEXSKZGWOEF-UHFFFAOYSA-N 176.200 2.275 30 40 AEEB C=CCNc1nncc2ccccc12 2326341 FMMOBQPTXUOFJL-UHFFFAOYSA-N 185.230 2.228 30 40 AEEB C=C(Cl)CCCC(=O)OCC 2567425 FSFRVYOQXYVSAW-UHFFFAOYSA-N 176.643 2.472 30 40 AEEB CO/N=C/CC(=O)c1ccc(F)cc1 4001873 NKVLWAIDCQYCMN-KPKJPENVSA-N 195.193 2.031 30 40 AEEB N#CCc1cc2ccccc2[nH]1 6117996 RORMSTAFXZRNGK-UHFFFAOYSA-N 156.188 2.234 30 40 AEEB in-vitro C=CCc1ccc(OC)cc1OC 14680038 HZLYHZSHPUFYAR-UHFFFAOYSA-N 178.231 2.432 30 40 AEEB endogenous,in-man [O-]/[N+](=C\c1ccncc1)c1ccccc1 76521637 LJAZWXXSTFVHRG-UVTDQMKNSA-N 198.225 2.343 30 40 AEEB C=Cc1ccc(O[C@H]2CO2)cc1 98213326 RJSWSXZZGZEFEJ-JTQLQIEISA-N 162.188 2.065 30 40 AEEB COc1ccc(C#N)c(C2CC2)c1 1857793581 VGIHJKCNJHEEML-UHFFFAOYSA-N 173.215 2.444 30 40 AEEB C=CCNCc1cccc(C)c1 19875732 XRUGGEAENKRCTF-UHFFFAOYSA-N 161.248 2.271 30 40 AEEB CC(C)OCC1(C#N)CCC1 85390309 NXZQRVBTNCLNOB-UHFFFAOYSA-N 153.225 2.105 30 40 AEEB CCCCCCCNCCCNC 100016237 QKPBZKMDLSQTQA-UHFFFAOYSA-N 186.343 2.156 30 40 AEEB N#C[C@@H]1CC2CCC1CC2 2046067 FNWILXGSWPUHIE-HACHORDNSA-N 135.210 2.336 30 40 AEEB C/C(N)=N/c1cccc(Cl)c1 2510916 QIIVDTNRNDIWGB-UHFFFAOYSA-N 168.627 2.349 30 40 AEEB N#CCCNc1ccccc1F 3263977 VENLUHCIJJCGSR-UHFFFAOYSA-N 164.183 2.151 30 40 AEEB in-vitro Cc1ccc(C)c(OCC#N)c1 11834366 LWBZATXEHLSWHU-UHFFFAOYSA-N 161.204 2.206 30 40 AEEB C[C@H](S)c1cccnc1 26515330 ALEGZUHWDBXQAV-LURJTMIESA-N 139.223 2.072 30 40 AEEB C=CC[C@H](O)c1cc(F)ccc1OC 95731527 QJNBRLCJGYIKGS-JTQLQIEISA-N 196.221 2.444 30 40 AEEB C=CCn1c(CC)ccc1C(=O)OC 226022352 YCIRATLLJZEASA-UHFFFAOYSA-N 193.246 2.023 30 40 AEEB CC1(C)CC(CC=O)C1 307042947 SNFNLHNHRQAMOD-UHFFFAOYSA-N 126.199 2.012 30 40 AEEB CCCCCC#COC(=O)OC 1677777 PZHVEPZVKDFQRN-UHFFFAOYSA-N 170.208 2.311 30 40 AEEB C[C@H]1CCC[C@@H](C#N)C1 36379588 ZVLDVDKLXFBSPU-JGVFFNPUSA-N 123.199 2.336 30 40 AEEB in-vitro CC1(C)CCC2(CC1)CO2 70655013 APNBUQCXSSDGJY-UHFFFAOYSA-N 140.226 2.356 30 40 AEEB C=CCNC(=O)Nc1cccs1 74754107 FNUPAOVPSLGOEZ-UHFFFAOYSA-N 182.248 2.056 30 40 AEEB C=CCNSc1ccccc1 1563331 CQBAYBCCNGZNMH-UHFFFAOYSA-N 165.261 2.469 30 40 AEEB CCO[P+](=O)c1ccccc1 38322215 YJSXLGKPMXKZJR-UHFFFAOYSA-N 169.140 2.091 30 40 AEEB C=CCOC(=O)c1cccc(C)c1 1768450 WJTFPKSSYSADRW-UHFFFAOYSA-N 176.215 2.338 30 40 AEEB O/N=C1/CCCCCC/C1=N\O 11535535 KYAGFJRYMCNINR-FKJILZIQSA-N 170.212 2.001 30 40 AEEB C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1O 12153977 ZYTMANIQRDEHIO-UTLUCORTSA-N 154.253 2.360 30 40 AEEB endogenous,in-man N#Cc1ccc(N)cc1-c1ccncc1 47216326 YCDDXDRCFDAOKK-UHFFFAOYSA-N 195.225 2.202 30 40 AEEB C[C@@H](OC[C@H]1CO1)c1cccc(F)c1 95096290 URCOUOCSUFLICY-KCJUWKMLSA-N 196.221 2.302 30 40 AEEB CN(C)/N=C\c1c[nH]c2ccccc12 104263307 IGCYHNLYDPAGKX-JYRVWZFOSA-N 187.246 2.063 30 40 AEEB CC(C)=NNc1nc2ccccc2[nH]1 1470586 CMHGNEREIZEIJW-UHFFFAOYSA-N 188.234 2.371 30 40 AEEB CC(=O)/C=C\c1ccc2c(c1)OCO2 12417143 XIYPXOFSURQTTJ-IHWYPQMZSA-N 190.198 2.018 30 40 AEEB N#CCCOc1ccc(F)cc1F 19475813 ISOPQDFCPQZWIQ-UHFFFAOYSA-N 183.157 2.257 30 40 AEEB CN(C)[C@H](C#N)c1c[nH]c2ccccc12 19797945 HBQFMIIRIKMRPI-GFCCVEGCSA-N 199.257 2.294 30 40 AEEB C#CCNC[C@@H]1C[C@H]1c1ccccc1 85395260 NLGGCNXUESMNGL-STQMWFEESA-N 185.270 2.013 30 40 AEEB N#CCC(=O)C1CCC(F)(F)CC1 127075687 LGOCOBCFMCLPRZ-UHFFFAOYSA-N 187.189 2.295 30 40 AEEB C#CC12CCC(C(=O)O)(CC1)CC2 224094652 STYILKNLWBCLDW-UHFFFAOYSA-N 178.231 2.045 30 40 AEEB N#CC(F)(F)c1nc2ccccc2[nH]1 242648770 RGVKIUWPZLDLHC-UHFFFAOYSA-N 193.156 2.178 30 40 AEEB Cc1ccc2nc(CCS)[nH]c2c1 4775700 BXHJSFOJMVMXSH-UHFFFAOYSA-N 192.287 2.344 30 40 AEEB C=CCN(CC=C)C[C@H](N)[C@H](C)CC 20071261 URHPXJCBQKMYLA-NEPJUHHUSA-N 196.338 2.034 30 40 AEEB CCCCCCC(=O)OCCC#N 1628042 SCULTCXOOCUORH-UHFFFAOYSA-N 183.251 2.414 30 40 AEEB N#C[C@]12C(=N)CC[C@H]1[C@H]1C=C[C@H]2C1 104147471 WWQONXOKWSFNIL-FTYOSLGDSA-N 172.231 2.132 30 40 AEEB C=C1CCCN(CC2CCOCC2)C1 575606537 LEZCKMAIODRKQA-UHFFFAOYSA-N 195.306 2.065 30 40 AEEB N#CCCN1CCCc2ccccc21 3075831 BUDPVOZRKZGMCE-UHFFFAOYSA-N 186.258 2.353 30 40 AEEB CC(=O)c1cc(C#N)c(=S)[nH]c1C 5721576 MFUHJRMKUDAMIC-UHFFFAOYSA-N 192.243 2.127 30 40 AEEB in-vitro Cc1ccc([C@@H]2CO2)cc1 6071081 QAWJAMQTRGCJMH-VIFPVBQESA-N 134.178 2.066 30 40 AEEB in-vitro COc1ccc([C@H](C#N)CC#N)cc1 41203455 XPTLSCGZXDNFKH-JTQLQIEISA-N 186.214 2.216 30 40 AEEB CC(C)[C@@H](O)C#Cc1ccc(F)cc1 95632502 GKCQBNOFJRFDBT-LBPRGKRZSA-N 192.233 2.194 30 40 AEEB CC(C)[C@H]1C/C(=N\O)[C@H](C)C/C1=N\O 5578207 MZQWIWFOLMWAKK-LHISPGAFSA-N 198.266 2.349 30 40 AEEB CC#CC#C/C=C1\C=C[C@@]2(CC=CO2)O1 14611643 IBELVOGDVQQPMZ-BWODNOAJSA-N 198.221 2.114 30 40 AEEB N#CCc1cc2c(cc1Cl)OCO2 40139197 IITQRQWGSKVUHS-UHFFFAOYSA-N 195.605 2.135 30 40 AEEB N#CC1(c2cccc(Cl)n2)CC1 95094269 WRGUAFTXDCJCGC-UHFFFAOYSA-N 178.622 2.290 30 40 AEEB C(#CC1CCNCC1)Cc1ccccc1 96509830 YHRQKACYAGARCT-UHFFFAOYSA-N 199.297 2.232 30 40 AEEB N#Cc1cc2ccccc2cc1N 337316 PAKLAEKJZIMMRL-UHFFFAOYSA-N 168.199 2.294 30 40 AEEB in-vitro O/N=C/C=C\c1ccccc1 12370145 RUQDOYIAKHIMAN-WIXOJMCHSA-N 147.177 2.160 30 40 AEEB C=CCCCCCC[C@](C)(N)C(=O)O 95949877 JWZFECWHKQLRGK-NSHDSACASA-N 199.294 2.315 30 40 AEEB Fc1ccc([C@@H]2CO2)c(F)c1 19256620 FAEIKHXTPLYZNR-QMMMGPOBSA-N 156.131 2.036 30 40 AEEB in-vitro C=C(C)CN(CC)Cc1cc(C)no1 40013577 CRKSBJMIBOVYCM-UHFFFAOYSA-N 194.278 2.381 30 40 AEEB CC(C)Oc1ccc(C#N)c(F)c1 87543589 JQOXWXYCKKZUAN-UHFFFAOYSA-N 179.194 2.485 30 40 AEEB N#CC[C@H](C#N)[C@H]1C=CCC1 1721566 ZDEPPBXZBCHDLB-DTWKUNHWSA-N 146.193 2.006 30 40 AEEB CC(C)(O)C#CC[C@@H]1C[C@H]2C=C[C@H]1C2 100934349 VIDVELXKOPAIMM-UTUOFQBUSA-N 190.286 2.363 30 40 AEEB CC(=O)C1=C(S)CC(C)(C)CC1=O 101406372 AJHVJPONXBTTAX-UHFFFAOYSA-N 198.287 2.148 30 40 AEEB COc1ccc(Cl)cc1CCC=O 1711720 DSAAKKKOQMUFQY-UHFFFAOYSA-N 198.649 2.480 30 40 AEEB C=C1CCC[C@@H]2O[C@@H](OC)CC[C@H]12 5808652 GGLLEFPUPGJBBI-OUAUKWLOSA-N 182.263 2.494 30 40 AEEB C#CCNC1CCCCCCC1 6854790 NLOKVLXOOZDKHK-UHFFFAOYSA-N 165.280 2.322 30 40 AEEB Cc1cccc(OCC#N)c1C 11834367 PRINMFLUFYNHGD-UHFFFAOYSA-N 161.204 2.206 30 40 AEEB O=C1C=CC[C@H](C(F)(F)F)C1 139695807 VVFVBECHIDZVKS-YFKPBYRVSA-N 164.126 2.084 30 40 AEEB C[C@@H](OCc1ccc(F)cc1)[C@H]1CO1 256049888 BWTDJRNIUOMWNE-LDYMZIIASA-N 196.221 2.130 30 40 AEEB N#CC1(c2cc(F)ccn2)CCC1 1536205167 FPUCDOQMDQFTGL-UHFFFAOYSA-N 176.194 2.166 30 40 AEEB C[C@H]1C[C@H]2C[C@@H]1[C@H](C#N)[C@@H]2C 9065389 MKFSLBADTQAFOB-CVPUBMOQSA-N 149.237 2.438 30 40 AEEB C=CCc1cccs1 32302574 CAJILKYXPOWWBF-UHFFFAOYSA-N 124.208 2.477 30 40 AEEB C=C(F)COc1cccc(C(=O)O)c1 96528116 WPCLTIAIRKSCSV-UHFFFAOYSA-N 196.177 2.247 30 40 AEEB CCn1cc(/C=N/O)c2ccccc21 323169 OGANDKAYJKCENV-KPKJPENVSA-N 188.230 2.469 30 40 AEEB C/C(=N\O)c1cn(C)c2ccccc12 12362221 MNHXYEZCPRBAFD-XYOKQWHBSA-N 188.230 2.377 30 40 AEEB CC(=O)/C=C1/Nc2cccc(C)c2O1 40545309 ZLYVDYLJJRAHHU-POHAHGRESA-N 189.214 2.230 30 40 AEEB CCOc1ccc(C#N)c(F)c1 71867344 MJFCNALIRFIEAS-UHFFFAOYSA-N 165.167 2.096 30 40 AEEB C/N=C/c1c(Cl)nc2sccn12 100329218 DAKPWLODSPBAIC-RUDMXATFSA-N 199.666 2.098 30 40 AEEB N#C[C@@]1(Cl)C[C@H]2C=C[C@@H]1C2 1684105 UCYKNDOOVFKJKU-RNJXMRFFSA-N 153.612 2.084 30 40 AEEB C/C=C(\C)[C@](C#N)(CC)C(=O)OCC 1716494 UCNZTPZUXJTJOF-FZPLPXEFSA-N 195.262 2.436 30 40 AEEB C=CCN1CCc2sccc2C1 204266892 PNNAYCBRFMQDSA-UHFFFAOYSA-N 179.288 2.292 30 40 AEEB COC(=O)[C@](C)(C#N)/C(C)=C\C(C)C 1600422 FMERZPGHMMIVDR-DHHDDZJSSA-N 195.262 2.292 30 40 AEEB CCC[C@@](C)(O)C#C[C@](C)(O)CCC 1687061 HCKFFIBKYQSDRD-VXGBXAGGSA-N 198.306 2.092 30 40 AEEB in-vitro C#CCOc1ccc(C)cc1 1869848 YGUJJONWSYYYRX-UHFFFAOYSA-N 146.189 2.007 30 40 AEEB in-vitro O=C(/C=C/O)CCc1ccccc1 4261451 XRQGGSJAMNOJQI-CMDGGOBGSA-N 176.215 2.260 30 40 AEEB COc1ccc(/N=C2/CCCN2)cc1 12409429 RDFUJNHLBXTOIA-UHFFFAOYSA-N 190.246 2.109 30 40 AEEB COc1ccc(COCCC#N)cc1 19965657 UTGYCIADJUQLBZ-UHFFFAOYSA-N 191.230 2.125 30 40 AEEB in-vitro C#Cc1ccc(C)s1 34598868 ZDCWYRXEXHPFGS-UHFFFAOYSA-N 122.192 2.038 30 40 AEEB CCOc1ccc([C@@H](C)C=O)cc1 36156334 BHQOHCPOJVBHEW-VIFPVBQESA-N 178.231 2.388 30 40 AEEB CCC/C=C(\C=N/N=C(\N)S)CC 5523207 JNQRIIJOFFLNCF-NFNKYSHCSA-N 199.323 2.353 30 40 AEEB C=CC[C@@H]1CCCCC12OCCO2 4976395 KBNVAWNWSOZSIB-SNVBAGLBSA-N 182.263 2.496 30 40 AEEB N#CCc1cccc2cccnc12 12505087 FTWLTAJAZARGAF-UHFFFAOYSA-N 168.199 2.301 30 40 AEEB in-vitro CCCCCN(C)CCC#N 19834147 WCYOUTNXDJQKJM-UHFFFAOYSA-N 154.257 2.022 30 40 AEEB in-vitro N#CCc1c[nH]c2c(F)cccc12 26894186 IJVPOTDMLSUPJD-UHFFFAOYSA-N 174.178 2.373 30 40 AEEB N#C[C@@H]1CSc2ccccc2O1 39646127 POYNMLKHUGUPKH-SSDOTTSWSA-N 177.228 2.063 30 40 AEEB in-vitro CCCNc1cc(C)c(C#N)cn1 72223201 DLSPYBXTJGPZBL-UHFFFAOYSA-N 175.235 2.084 30 40 AEEB N#CC[C@H]1C[C@H]2CC[C@H]1C2 100441877 KZBGLYZJWBLKLA-CIUDSAMLSA-N 135.210 2.336 30 40 AEEB CC(=NO)c1ccc2c(c1)C[C@@H](C)O2 254340107 HAZVRAJCAJJYKW-SSDOTTSWSA-N 191.230 2.208 30 40 AEEB C#C[C@@H](OCCC#N)[C@@H]1CC=CCC1 5287006 DFGXVUAMGPOQFX-VXGBXAGGSA-N 189.258 2.275 30 40 AEEB N#CC(Cl)(Cl)Br 32134631 XDJVVCPVQOCPJI-UHFFFAOYSA-N 188.839 2.036 30 40 AEEB in-vitro N#C[C@@H](F)C(=O)c1ccc(Cl)cc1 63110805 AVPWUNCRHYBKEC-MRVPVSSYSA-N 197.596 2.384 30 40 AEEB C#CCc1ccc(F)cc1 88189341 XWRLOPARWUOGSM-UHFFFAOYSA-N 134.153 2.001 30 40 AEEB C=C(C)C12CCN(CC1)CC2 95611588 GRSOTSKVUSEQPO-UHFFFAOYSA-N 151.253 2.048 30 40 AEEB C[C@@H](O)CC#Cc1cc(F)cc(F)c1 95631915 RZXZWMADOCRBCR-MRVPVSSYSA-N 196.196 2.087 30 40 AEEB CC(CCC(C)C)=NO 252339304 ZVZUNLVAVHYXNI-UHFFFAOYSA-N 129.203 2.273 30 40 AEEB in-vitro O=C1C2=C(CCC2)[C@@H]2CCC[C@H]12 1570790 MHJHXQGYYHAJSC-CBAPKCEASA-N 162.232 2.466 30 40 AEEB C#CCSc1ccc([N+](=O)[O-])cc1 5826400 BVCKPJKRHAITLE-UHFFFAOYSA-N 193.227 2.320 30 40 AEEB Cc1ccc(C#N)c2[nH]ccc12 44700173 NNKMGFOBYWHPLV-UHFFFAOYSA-N 156.188 2.348 30 40 AEEB in-vitro C=C(C)C(=O)c1ccc2c(c1)CCO2 83966038 AICBJNSSOSIOKM-UHFFFAOYSA-N 188.226 2.380 30 40 AEEB CCCCc1ccc(C#CCO)cc1 37470686 SZPCZPKJYQVWFD-UHFFFAOYSA-N 188.270 2.373 30 40 AEEB CC1(C)[C@]2(CC#N)CC[C@@]1(C)[C@@H](O)C2 72207014 ZORZZHGXFWSKTD-DLOVCJGASA-N 193.290 2.477 30 40 AEEB O=C1C=C[C@H](C(F)(F)F)CC1 95883538 JORQWRLRSVEFTQ-YFKPBYRVSA-N 164.126 2.084 30 40 AEEB in-vitro O=C(/C=C/O)c1cccs1 105737917 VUTZPODKSRCWFP-ONEGZZNKSA-N 154.190 2.003 30 40 AEEB C[C@@H](Oc1ncccc1C#N)C1CC1 585654062 CDXACDINPBFAAU-MRVPVSSYSA-N 188.230 2.131 30 40 AEEB CC1=CC(=O)[C@H](C2CCCCC2)O1 409942 OOGVPRUONAQCBN-NSHDSACASA-N 180.247 2.438 30 40 AEEB in-vitro CC(=O)N1C=Cc2ccccc2[C@@H]1C#N 1718720 CJWDCOSZJPAVOA-LBPRGKRZSA-N 198.225 2.084 30 40 AEEB C=CC[C@H](C)/C=C(\C)CO 4283691 YBRHBMHQQIEOOL-CYXIBPNKSA-N 140.226 2.137 30 40 AEEB in-vitro N#C[C@H]1[C@@H]2C=C[C@@H](CCC2)[C@H]1C#N 4726497 LYMMQARIUAOJJS-DTIDVZRVSA-N 172.231 2.252 30 40 AEEB C=CCN[C@@H]1CCc2ccccc21 16051424 RPAZWTZFMPXUKS-GFCCVEGCSA-N 173.259 2.450 30 40 AEEB in-vitro CN(C)/C=N\c1cccc2cnccc12 17250131 YPZWGHLZEZRUQC-ZROIWOOFSA-N 199.257 2.456 30 40 AEEB C#Cc1ccc2ncccc2c1 62605422 JAZYPFZGQWBPLI-UHFFFAOYSA-N 153.184 2.216 30 40 AEEB C=CCNC(=O)c1cccc(Cl)c1 5377324 AYYLDFQIHWYQJO-UHFFFAOYSA-N 195.649 2.256 30 40 AEEB in-vitro C/C(=N\O)c1ccc2c(c1)C[C@H](C)O2 15923733 HAZVRAJCAJJYKW-ZMMCGQQISA-N 191.230 2.208 30 40 AEEB Cc1cc(C)c(C#N)c(NC2CC2)n1 35121530 NSVOXDCTJSEDBC-UHFFFAOYSA-N 187.246 2.144 30 40 AEEB C=CCOc1c(C)cccc1C(=O)O 37729681 NRWYEXJJVOZBNR-UHFFFAOYSA-N 192.214 2.258 30 40 AEEB SCc1cccnc1Cl 89261847 JFSWFZZRILBUNB-UHFFFAOYSA-N 159.641 2.165 30 40 AEEB CCCOCC1(C#N)CC(C)C1 225692582 YKZKWQYOOOVTNQ-UHFFFAOYSA-N 167.252 2.353 30 40 AEEB N#Cc1c[nH]c2c(Cl)nccc12 261210054 OYRZYYCVGNRREU-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB Cc1ccc2c(C#N)c[nH]c2c1 26895380 OGMHRPVTVFRXGB-UHFFFAOYSA-N 156.188 2.348 30 40 AEEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/O 100683811 DFCLRLMPUDXMII-FNXQZLCSSA-N 180.247 2.454 30 40 AEEB C=CCc1c(O)ccc(O)c1C(C)=O 157835 SKTNLXOVRHCAQS-UHFFFAOYSA-N 192.214 2.029 30 40 AEEB C=CC(C)(C)C=C 2528271 BHZUNHXTRRNKST-UHFFFAOYSA-N 96.173 2.385 30 40 AEEB COc1ccc([C@@H]2O[C@H]2C)cc1 6066878 YUWWNQUBHDXKMT-OIBJUYFYSA-N 164.204 2.155 30 40 AEEB endogenous,in-man C=CC[C@@H](N)c1ccsc1 42395155 GTPSTXJOYHKXLI-MRVPVSSYSA-N 153.250 2.324 30 40 AEEB C=C(CO)CCCCCC(=C)CO 95486392 NEIUAZNFLSWYHT-UHFFFAOYSA-N 184.279 2.034 30 40 AEEB O/N=C/[C@H]1C=C(F)C=C[C@@]1(F)Cl 100293283 QPYKYWXKNIVEKV-WSIHSSLBSA-N 193.580 2.390 30 40 AEEB C/C(=N\N)c1cc(Cl)c(C)cc1O 306245707 WFPJVHDJDDFPCJ-WUXMJOGZSA-N 198.653 2.037 30 40 AEEB CCC/C(=N\O)c1ccc(O)cc1O 5417178 YCKWYIRYEKQIRQ-PKNBQFBNSA-N 195.218 2.076 30 40 AEEB C=Cc1c(N)c(C#N)c2ccccn12 28047509 GMGDOJWQJUWJOR-UHFFFAOYSA-N 183.214 2.036 30 40 AEEB COc1ccc([C@@H](C)C=O)cc1OC 32008891 SGUITGYYSSRXRY-QMMMGPOBSA-N 194.230 2.006 30 40 AEEB N#Cc1nc2ccc(O)c(F)c2s1 45236301 ZEZIKQFAQNZIOG-UHFFFAOYSA-N 194.190 2.013 30 40 AEEB Cc1c(C#N)sc(C#N)c1C 139583 KJJOQVQJRGSFGU-UHFFFAOYSA-N 162.217 2.108 30 40 AEEB CC(=O)[C@@H](CCC#N)C(C)C 1721650 KKPOKVBRVMRPOD-VIFPVBQESA-N 153.225 2.151 30 40 AEEB CC(C)=NNc1ccccc1 4758208 JQLKSEQEILIJEG-UHFFFAOYSA-N 148.209 2.494 30 40 AEEB biogenic N#Cc1ccn(Cc2ccccc2)c1 57340977 BOTLGXMFARPJHC-UHFFFAOYSA-N 182.226 2.408 30 40 AEEB N#Cc1ccccc1OCCCF 88025275 JCZIJNFNPAPBDR-UHFFFAOYSA-N 179.194 2.297 30 40 AEEB N#CCCN1C[C@@H]2CCC[C@H](C2)C1 103583505 OEROWSICUVENPS-GHMZBOCLSA-N 178.279 2.022 30 40 AEEB COc1ccc2c(c1)C[S@@+](C)C=C2 104168563 UVSTYNWEUNULRF-CYBMUJFWSA-N 193.291 2.428 30 40 AEEB CC(C)CCCC=O 2039189 GEKRISJWBAIIAA-UHFFFAOYSA-N 114.188 2.012 30 40 AEEB in-vitro C[C@@H](C#N)c1ccc(F)cc1 6020013 JPTHCYFZRSLQMW-ZETCQYMHSA-N 149.168 2.453 30 40 AEEB C[C@@H]1CC/C(=N\O)CCCCC(=O)O1 12433132 ZYHROQCZNFESRY-IDTVXWRCSA-N 199.250 2.103 30 40 AEEB Fc1cccc2c1CC[C@H]1O[C@H]21 100234943 QSUPFUXMGGTZSY-NXEZZACHSA-N 164.179 2.212 30 40 AEEB N#Cc1cc2c([nH]c1=S)CCC2 2566363 JPCVQCHARWIKEH-UHFFFAOYSA-N 176.244 2.105 30 40 AEEB N#C[C@@H](C=O)c1ccc2ccccc2n1 12564884 ANPAGXDLDPAMBS-JTQLQIEISA-N 196.209 2.041 30 40 AEEB CC(=O)/C=C\c1cc(C)ccc1O 12417237 ZSFKFODBLVOPMW-PLNGDYQASA-N 176.215 2.303 30 40 AEEB Cc1ccc(/N=N\N(C)CC#N)cc1 104151466 PVXWBVJUJVNCQD-SEYXRHQNSA-N 188.234 2.449 30 40 AEEB O=C[C@H]1CCCCC1(F)F 107265712 BQJFCQYQHLABBQ-ZCFIWIBFSA-N 148.152 2.011 30 40 AEEB CCCCn1c(C#N)cc(N)c1CC 225851862 IYNYNSBNEBSZFF-UHFFFAOYSA-N 191.278 2.304 30 40 AEEB CC(C)(C#N)NCc1ccccc1 20177674 HBTDFZYBFUTDRP-UHFFFAOYSA-N 174.247 2.078 30 40 AEEB N#Cc1ccc(C(F)(F)F)c(C#N)c1 39953670 WPRVYAKAXNCOKR-UHFFFAOYSA-N 196.131 2.449 30 40 AEEB CC1=NOC(=O)/C1=C/c1ccccc1 100104658 KNHMTOFSFRMLRQ-JXMROGBWSA-N 187.198 2.003 30 40 AEEB C=CC[P+](C)(C)C 137339974 CVIQBNKEBCPDGJ-UHFFFAOYSA-N 117.152 2.079 30 40 AEEB C=C1CCCN(Cc2ccco2)C1 307745016 QIKAWUJJEDGTDW-UHFFFAOYSA-N 177.247 2.432 30 40 AEEB C=C(C)COc1ccc(C(=O)O)cc1 8723227 YZIGMXGSNCLNOR-UHFFFAOYSA-N 192.214 2.340 30 40 AEEB COc1cccc(CCCC=O)c1 34499876 QFHXCEIZIJQNBL-UHFFFAOYSA-N 178.231 2.217 30 40 AEEB CCOc1cccc([C@@H]2C[C@H]2C=O)c1 75422358 XQSXYCOSDFVMHK-JQWIXIFHSA-N 190.242 2.388 30 40 AEEB CC(C)CCO/N=C\c1cccnc1 4577918 CNGQUYBZXYJBMD-LCYFTJDESA-N 192.262 2.478 30 40 AEEB c1ccc2c(c1)CCC[C@@H]1O[C@H]21 16083209 OHWMCUHFWPORRH-WDEREUQCSA-N 160.216 2.463 30 40 AEEB CC(C)(C)NCc1ccc(C#N)cc1 22216591 CBZAXBYRYKDDSQ-UHFFFAOYSA-N 188.274 2.446 30 40 AEEB Cc1cc(C)c2c(C#N)c[nH]c2n1 32628002 XTLLTHLIRILPMH-UHFFFAOYSA-N 171.203 2.051 30 40 AEEB in-vitro C#CC[C@@](C)(O)c1ccccc1F 63076726 AXMZJKCBQNGVRT-LLVKDONJSA-N 178.206 2.057 30 40 AEEB COc1ccc2c(c1)c(C#N)cn2C 82588113 OIPMMVPDCMQPEK-UHFFFAOYSA-N 186.214 2.059 30 40 AEEB Cc1cc(C#N)cnc1OC(C)C 306908806 GQTZQGARVQVJBW-UHFFFAOYSA-N 176.219 2.049 30 40 AEEB CC[C@@H](C)Nc1ccc(C#N)cc1N 35674293 ATNYJXYVYIWWSR-MRVPVSSYSA-N 189.262 2.351 30 40 AEEB CCCNc1ncc(C#N)cc1C 72222165 GBDWKCXISXPZLY-UHFFFAOYSA-N 175.235 2.084 30 40 AEEB COc1ccc2ncc(C#N)cc2c1 75086213 IWDUVIPVMFJQJF-UHFFFAOYSA-N 184.198 2.115 30 40 AEEB C[C@@H](OC[C@H]1CO1)c1ccc(F)cc1 95096294 BGULQVZEMPBEHZ-KCJUWKMLSA-N 196.221 2.302 30 40 AEEB C=C(C(=O)OC)[C@H]1C=CCCCC1 5663703 DRDDKLPBFUJHJK-JTQLQIEISA-N 180.247 2.462 30 40 AEEB CCOc1c(F)ccc(CC#N)c1F 38529952 JBBHLHHSVMFRIR-UHFFFAOYSA-N 197.184 2.430 30 40 AEEB Cc1cc(F)ccc1C#CC[C@@H](C)O 95632328 FMVANYIRNDBCJI-SNVBAGLBSA-N 192.233 2.257 30 40 AEEB C#CCc1c(C)cccc1C 71195829 DKZMWMXMZDPNIG-UHFFFAOYSA-N 144.217 2.479 30 40 AEEB N#CC(F)(F)c1ccc(F)cc1 39947440 HNQWMZOIYDDHSO-UHFFFAOYSA-N 171.121 2.441 30 40 AEEB in-vitro OCCC#Cc1ccc(F)c(Cl)c1 95632860 LSVHDEIVAZAOME-UHFFFAOYSA-N 198.624 2.213 30 40 AEEB O=C1C=C[C@@H](C(F)(F)F)CC1 95883539 JORQWRLRSVEFTQ-RXMQYKEDSA-N 164.126 2.084 30 40 AEEB in-vitro O/N=C/[C@@H]1C=C(F)C=C[C@@]1(F)Cl 95931619 QPYKYWXKNIVEKV-AVPWMXGASA-N 193.580 2.390 30 40 AEEB Cc1cc(N)cc(Cl)c1C#N 575721116 XLVZSYRXEQKZDK-UHFFFAOYSA-N 166.611 2.102 30 40 AEEB Cc1ccccc1NC#CC(C)(C)O 1570007157 YFIBFKBUWCOETC-UHFFFAOYSA-N 189.258 2.139 30 40 AEEB C[C@](Cl)(C=O)c1ccccc1 1607868 GUXSRVZDSMGGJX-VIFPVBQESA-N 168.623 2.340 30 40 AEEB in-vitro CN(CCC#N)C1CCCCC1 19808985 ONDLZSVYLBEWDT-UHFFFAOYSA-N 166.268 2.165 30 40 AEEB C=C[C@@H](CCCC)C(=O)O 34538956 PYCAYRVYUMKDTD-ZETCQYMHSA-N 142.198 2.063 30 40 AEEB CC[C@@H](C)/N=C/c1ccco1 12433042 CCZNXLODQZXGNU-RYGSOJJJSA-N 151.209 2.497 30 40 AEEB COc1ccc(/C(C)=N/O)cc1F 30823058 FUDBLEQKTNHFJK-IZZDOVSWSA-N 183.182 2.033 30 40 AEEB O=CCc1ccc(F)cc1Cl 43502213 VXCOWTCRKHIKCQ-UHFFFAOYSA-N 172.586 2.221 30 40 AEEB in-vitro Cc1ccc(C=NO)cc1C 252469982 FMMYWZFQQDNXGQ-UHFFFAOYSA-N 149.193 2.112 30 40 AEEB C[C@H](c1ccccc1)[C@@H]1CO1 17788258 RFZVYPYZFJZRQK-SCZZXKLOSA-N 148.205 2.189 30 40 AEEB in-vitro Cc1ccc([C@@H]2CO2)c(C)c1 22161404 YPZGLFAPPDVLFY-JTQLQIEISA-N 148.205 2.375 30 40 AEEB in-vitro O/N=C1\C[C@H]2C[C@H]1[C@@H]1CC3(CC3)[C@@H]21 104118118 FILDQPKYGJHZEO-HSLUGDNMSA-N 177.247 2.273 30 40 AEEB C[C@H](Oc1ncccc1C#N)C1CC1 585654063 CDXACDINPBFAAU-QMMMGPOBSA-N 188.230 2.131 30 40 AEEB C/C(=N/O)c1ccc(CC#N)s1 1391815 WEQQRZYTFKWTAE-POHAHGRESA-N 180.232 2.012 30 40 AEEB Cc1cccc(Cl)c1OC[C@H]1CO1 1704099 GOXHFCVZSAKGPI-MRVPVSSYSA-N 198.649 2.426 30 40 AEEB CC(=O)/C=C/Nc1ccccc1 5855018 PKPHRGDDGVWMSF-BQYQJAHWSA-N 161.204 2.201 30 40 AEEB Cc1cccc(NC(=O)CS)c1C 26891847 VGNGKOVZRBDQBO-UHFFFAOYSA-N 195.287 2.172 30 40 AEEB N#CC[C@@H]1COc2ccccc21 34638641 ZKQIFIPFFDCXJD-MRVPVSSYSA-N 159.188 2.076 30 40 AEEB CCC1(CC)C[C@@H]1C#N 4921444 WTVYWLHLDKSBFG-SSDOTTSWSA-N 123.199 2.336 30 40 AEEB CC#CC[C@H]1CCC(OCC)=CC1=O 5837759 JNAMITDVSNLXBU-JTQLQIEISA-N 192.258 2.299 30 40 AEEB C/C(=N\O)c1cc2ccccn2c1 16137233 UGUPGPCJFQOGJG-DHZHZOJOSA-N 174.203 2.138 30 40 AEEB N#CC[C@H]1CCOc2ccccc21 39619026 KZYXMJQRCNOPEB-VIFPVBQESA-N 173.215 2.466 30 40 AEEB N#CCCOc1cccc(F)c1F 62614811 ZNHIZGIRMGNHGO-UHFFFAOYSA-N 183.157 2.257 30 40 AEEB O/N=C1\C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 103993506 ZOQDYKIXVHGLTC-JQNQDSCZSA-N 165.236 2.273 30 40 AEEB C=CCc1ccc(C(=O)N(C)C)cc1 1249951842 NPWHIKFKHDNGBH-UHFFFAOYSA-N 189.258 2.117 30 40 AEEB CCN(CC)CCCCS 4775714 YFLGELAXNLBLJE-UHFFFAOYSA-N 161.314 2.038 30 40 AEEB C=C(C)CCCC1OCCCO1 43502439 RWXMQCNZHXLTGM-UHFFFAOYSA-N 170.252 2.496 30 40 AEEB N#Cc1cc(N)cc2ccccc12 34345291 IOSGHNSKXAXCPP-UHFFFAOYSA-N 168.199 2.294 30 40 AEEB CC(C)c1nc(O)c(C#N)cc1Cl 43828229 XBNVGZMURDWNGJ-UHFFFAOYSA-N 196.637 2.436 30 40 AEEB C=C(C)CN[C@@H](C)c1ccccn1 49855341 FNPIQWBUHAHZTM-JTQLQIEISA-N 176.263 2.308 30 40 AEEB N#Cc1ccc(C=O)cc1C(F)(F)F 95762141 DNBOMVSHDQDYJG-UHFFFAOYSA-N 199.131 2.390 30 40 AEEB in-vitro C[C@@H]1CC/C(=N/O)CCCCC(=O)O1 104227571 ZYHROQCZNFESRY-ITCPUHJZSA-N 199.250 2.103 30 40 AEEB CC#CCCC(C)C 2390354 HIEALULIKYDRQN-UHFFFAOYSA-N 110.200 2.446 30 40 AEEB C#Cc1ccc([C@@H]2CCCN2)cc1 72201459 YMBJBWJEMQKHKQ-LBPRGKRZSA-N 171.243 2.092 30 40 AEEB CCCc1[nH]c(C(C)=O)cc1C#N 78404489 LGZLODMVNWMXSA-UHFFFAOYSA-N 176.219 2.041 30 40 AEEB C=C[C@@H](C#N)c1ccccc1 34361798 URFKATXMVVHHEY-VIFPVBQESA-N 143.189 2.480 30 40 AEEB C/C=C\C(=O)c1ccccc1 100017506 FUJZJBCWPIOHHN-KXFIGUGUSA-N 146.189 2.445 30 40 AEEB CCCC(CCC)=NO 4769343 VLVVDHDKRHWUSQ-UHFFFAOYSA-N 129.203 2.417 30 40 AEEB C/C(=N\O)[C@H]1OCCc2ccccc21 12417348 JACRXMUIKAJXPE-OYGDSYQHSA-N 191.230 2.151 30 40 AEEB CC(=O)/C(C)=C/C=C(\C)C(C)=O 17022733 WACLMDUEXRNWGW-KQQUZDAGSA-N 166.220 2.057 30 40 AEEB C=CCOc1ccccc1[C@H](C)O 34120181 WQYKYVPADAPVDK-VIFPVBQESA-N 178.231 2.305 30 40 AEEB CN(C)c1ccc(CCC#N)cc1 34936204 AESISFUKUXEHQJ-UHFFFAOYSA-N 174.247 2.209 30 40 AEEB CC(O)=CC(=O)c1ccccc1 1857793750 DLVGHEXDQPIBDF-UHFFFAOYSA-N 162.188 2.331 30 40 AEEB Cc1ccc(F)cc1C(=O)CC#N 2579796 USIXSQSVSBTIKG-UHFFFAOYSA-N 177.178 2.231 30 40 AEEB in-vitro C[N+](C)(C)/N=C/[C@H]1CC=CCC1 6519532 XDPVFTKZUABKJZ-SPQRFVMMSA-N 167.276 2.035 30 40 AEEB C[C@H](C#N)c1cccs1 19728843 QTOABKRIUPTTPQ-ZCFIWIBFSA-N 137.207 2.375 30 40 AEEB in-vitro CCOP(=O)(C#CCl)OCC 24494853 NMWLXAQAGQTPLD-UHFFFAOYSA-N 196.570 2.410 30 40 AEEB C#Cc1cc(Cl)ccc1OC 36533553 APAHTCMWFKAHJF-UHFFFAOYSA-N 166.607 2.330 30 40 AEEB in-vitro N#C[C@@H]1CCc2c(F)cccc21 41167631 MHBGRYWPDSPYMV-ZETCQYMHSA-N 161.179 2.379 30 40 AEEB C=C1C[C@H]2C=C(NC(C)=O)C[C@H](C1)C2 1230470 XEYRFYLLTNHUQE-GHMZBOCLSA-N 191.274 2.383 30 40 AEEB N#Cc1ccc2c(c1)C(=O)CCC2 21987647 WXWZWMNHMVQTPS-UHFFFAOYSA-N 171.199 2.077 30 40 AEEB in-vitro C[C@@]1(C(=O)/C=C\c2ccccc2)CO1 33378737 DTWKLMCZLIBJAN-KRZKBDHCSA-N 188.226 2.058 30 40 AEEB O=CC1(Cl)CCCCC1 62715564 CCLCDATYLUDVSV-UHFFFAOYSA-N 146.617 2.127 30 40 AEEB CCn1ccc(C#C[Si](C)(C)C)n1 216572289 IEIFABNJVOBITA-UHFFFAOYSA-N 192.338 2.132 30 40 AEEB C[C@@H](CCC#N)NC(=O)OC(C)(C)C 39091209 CRAXYOAUJIFNES-QMMMGPOBSA-N 198.266 2.203 30 40 AEEB CC1(C)[C@]2(C)CC[C@@]1(CC#N)C(=O)O2 217632657 WYGMPTAEDYCKFL-WDEREUQCSA-N 193.246 2.022 30 40 AEEB CC(=O)/C=C(\C)Nc1ccccc1O 5220390 DQRCPPWVTPMGHV-BQYQJAHWSA-N 191.230 2.297 30 40 AEEB C=CCOc1ccccc1C(C)=O 1697512 FJRGLCZRSCMXSW-UHFFFAOYSA-N 176.215 2.454 30 40 AEEB CN(C)c1ccc(/C(Cl)=N/O)cc1 4235767 CPEGHVXBQQSKHQ-LUAWRHEFSA-N 198.653 2.127 30 40 AEEB C#CC(=O)c1ccccc1Cl 83944025 USSQLTLIWQNTQD-UHFFFAOYSA-N 164.591 2.156 30 40 AEEB C=Nc1ccc(C)cc1 1628277 LYYLXTYQVOYZHN-UHFFFAOYSA-N 119.167 2.327 30 40 AEEB C=CCc1cccc(C#N)c1 2245327 MVEXDLUJRWJCPR-UHFFFAOYSA-N 143.189 2.287 30 40 AEEB in-vitro CC(C)c1cc(C#N)ccc1N 39103678 HRHVMROOMAZPCO-UHFFFAOYSA-N 160.220 2.264 30 40 AEEB N#C[C@@H](C[C@@H]1CO1)c1ccccc1 77312410 VQSRPYDEVXQYKT-GHMZBOCLSA-N 173.215 2.083 30 40 AEEB in-vitro CC(=O)/C=C/C=C/c1ccco1 1769356 SGYAMNNIKRWVKZ-BUSIMMOISA-N 162.188 2.438 30 40 AEEB N#Cc1ccccc1C(=O)C(F)(F)F 2378543 OAQKSGWWNQWTCC-UHFFFAOYSA-N 199.131 2.303 30 40 AEEB N#CC1(C#N)C[C@@H]1c1ccccc1 5758683 IQNPJJYURMAFTQ-SNVBAGLBSA-N 168.199 2.207 30 40 AEEB C[C@H](C#N)[C@@H](C)N[C@H]1CSC1(C)C 306825244 WLZHWJXBULCOOP-HLTSFMKQSA-N 198.335 2.018 30 40 AEEB C=CC[C@H](C)N[C@@H]1CSC1(C)C 379321379 BUBPJYORUFPNCW-DTWKUNHWSA-N 185.336 2.435 30 40 AEEB C=CCc1ccccc1C(=O)NCC 1772715136 HPQUBIKITQGCFX-UHFFFAOYSA-N 189.258 2.165 30 40 AEEB Cc1ccc([C@H]2CO2)cc1 6071112 QAWJAMQTRGCJMH-SECBINFHSA-N 134.178 2.066 30 40 AEEB in-vitro CC(=O)n1ccc2cc(C#N)ccc21 39126091 ARKCHFHZLSGCTJ-UHFFFAOYSA-N 184.198 2.173 30 40 AEEB CC[C@](C)(O)C#Cc1ccc(F)cc1 95632473 IHKMJBJDTXVRLU-LBPRGKRZSA-N 192.233 2.338 30 40 AEEB C=CC[C@@H](C(=O)O)c1ccccc1 3954636 IQZLXJUYCRPXRG-SNVBAGLBSA-N 176.215 2.431 30 40 AEEB in-vitro C=CCSc1cc(C)nc(S)n1 6826164 STINXRUIVMZSMS-UHFFFAOYSA-N 198.316 2.352 30 40 AEEB CN1CCC/C1=N\c1ccccc1 11563615 CEJCBMLKKRWTMX-VAWYXSNFSA-N 174.247 2.442 30 40 AEEB N#C[C@H](c1ccccc1)[C@H]1CCCN1 72266376 BUCKQFGUNZIRTE-VXGBXAGGSA-N 186.258 2.046 30 40 AEEB O=[N+]([O-])C/C=N/c1ccccc1Cl 102056300 DGJORAGWHBCIHE-BJMVGYQFSA-N 198.609 2.319 30 40 AEEB CC[C@](C)(O)C#C[Si](C)(C)C 196076138 KXYPNINOOGTQST-VIFPVBQESA-N 170.328 2.028 30 40 AEEB C=C(C)C(=O)c1cccc(C#N)c1 307226246 VMCJFWWYMZORMS-UHFFFAOYSA-N 171.199 2.317 30 40 AEEB C=CCc1ccc(C(=O)NCC)cc1 1249954191 UZUGJZAFPCGKAL-UHFFFAOYSA-N 189.258 2.165 30 40 AEEB C[C@H]1CC[C@@H](C=O)[C@H](C)C1 9305573 OMLOASXVBUNPTN-YIZRAAEISA-N 140.226 2.258 30 40 AEEB CC(=O)Oc1ccc(C#N)cc1Cl 11919441 XCSNWISJCBXWTH-UHFFFAOYSA-N 195.605 2.137 30 40 AEEB N#CCSC1CCCC1 32667676 IFDBVHRLFARSDQ-UHFFFAOYSA-N 141.239 2.186 30 40 AEEB N#Cc1cn(C2CCCCC2)cn1 38996004 RFNSVHRTFFJGER-UHFFFAOYSA-N 175.235 2.260 30 40 AEEB C/C(=C\N(C)C)C(=O)c1cccs1 88246635 UNTREYYGQZOXEG-BQYQJAHWSA-N 195.287 2.396 30 40 AEEB CC[C@@](C#N)(OC)c1ccccc1 217431834 CKODESTYUUCGHP-NSHDSACASA-N 175.231 2.462 30 40 AEEB C=CCn1c(C#N)cc(N)c1CCC 225853350 LMDMYBJWCKSXSV-UHFFFAOYSA-N 189.262 2.080 30 40 AEEB N#C[C@]1(Cl)C[C@@H]2C=C[C@@H]1C2 100015649 UCYKNDOOVFKJKU-BWZBUEFSSA-N 153.612 2.084 30 40 AEEB CC(C)c1ccc([C@H](N)C#N)cc1 20174334 WMUDOIIBIKTMQE-LLVKDONJSA-N 174.247 2.333 30 40 AEEB CC[C@@H](C=O)c1ccc(OC)cc1 32007118 GPULQHOSWTWAIQ-VIFPVBQESA-N 178.231 2.388 30 40 AEEB N#CC1(COc2ccccc2)CC1 85390213 BCRKBMOLFBSGHY-UHFFFAOYSA-N 173.215 2.369 30 40 AEEB C[C@H]1[C@H]2C[C@@H](C)[C@@H](C2)[C@H]1C#N 106534090 MKFSLBADTQAFOB-KBDSZGMXSA-N 149.237 2.438 30 40 AEEB N#CC1(Cc2ccc(O)cc2)CC1 261302359 RKBJSUSQYSEOEO-UHFFFAOYSA-N 173.215 2.238 30 40 AEEB Cc1cc(/C=N/CC2CC2)ccn1 98175439 HXUZMLICXKSAIA-XYOKQWHBSA-N 174.247 2.219 30 40 AEEB CCCOc1ccc(/C=N/O)cc1 15979621 PGAYBBCKROPVLT-DHZHZOJOSA-N 179.219 2.284 30 40 AEEB C#CC[C@](C)(O)c1ccc(F)cc1 63076721 YVPKTPPEIMFAMI-NSHDSACASA-N 178.206 2.057 30 40 AEEB CC1(C)CC[C@H](C=O)C1 87770720 AVOPMXMZEVBLIV-ZETCQYMHSA-N 126.199 2.012 30 40 AEEB C=CCNC(=O)/C=C/c1cccs1 3297487 PJNNUBXEFOGTLP-AATRIKPKSA-N 193.271 2.064 30 40 AEEB C/C(Cc1ccccc1)=N\O 17146859 AUYFJUMCPAMOKN-CSKARUKUSA-N 149.193 2.079 30 40 AEEB in-vitro N#C[C@]12C[C@H]1CN(Cc1ccccc1)C2 38886302 BOHSMHNKEIRAEH-STQMWFEESA-N 198.269 2.032 30 40 AEEB COC(=O)c1sccc1N=[N+]=[N-] 47843908 VAEVGCKRQWDCAQ-UHFFFAOYSA-N 183.192 2.477 30 40 AEEB in-vitro CCO[C@H](C)c1nc(CC#N)cs1 68577270 QVLQSSWQFMEBEK-SSDOTTSWSA-N 196.275 2.307 30 40 AEEB in-vitro Cc1cc(C)cc(C#CC(C)(C)O)c1 95919550 MJUDSXDVRLWTMT-UHFFFAOYSA-N 188.270 2.426 30 40 AEEB N#CC[C@H]1C[C@@H]2CC[C@@H]1C2 100441872 KZBGLYZJWBLKLA-HLTSFMKQSA-N 135.210 2.336 30 40 AEEB COc1ccc2c(c1)C=C[C@H](C#N)N2 5550257 JGWRIGIWAINSDE-SECBINFHSA-N 186.214 2.026 30 40 AEEB COc1cccc2c1CC[C@H]1O[C@@H]21 16083207 KTKWXFIECUNEJY-MNOVXSKESA-N 176.215 2.081 30 40 AEEB Cc1cccc(CC=O)c1C 60710468 XEVWTNPWXWDCCW-UHFFFAOYSA-N 148.205 2.045 30 40 AEEB C1CCC(B2OCCCO2)CC1 169807906 AYTWQOOZULADCI-UHFFFAOYSA-N 168.045 2.246 30 40 AEEB C=CC(=O)c1cccs1 29060530 NNRUYUFRXMHMCU-UHFFFAOYSA-N 138.191 2.117 30 40 AEEB CC(C)[C@H](C#N)N1CCCCC1 41049614 HGMUXSPSDMJWDH-JTQLQIEISA-N 166.268 2.020 30 40 AEEB N#Cc1cc(Cl)c(Cl)o1 85395575 OKIYOGBELKRXER-UHFFFAOYSA-N 161.975 2.458 30 40 AEEB C=CCC[C@H](O)c1cccnc1 22015491 BDYTVZFUERQVCT-JTQLQIEISA-N 163.220 2.081 30 40 AEEB C=CCc1cc(OC)cc(OC)c1 32162454 NOYCNNBWHOVQFR-UHFFFAOYSA-N 178.231 2.432 30 40 AEEB in-vitro CN(C)/N=C\c1nccc2ccccc12 17419426 HENATRRLDXGRTL-ZROIWOOFSA-N 199.257 2.130 30 40 AEEB C=C(C)[C@H]1CC[C@]2(C)N[C@@H]2C1 169797736 VZDOAGOKIUOLFX-AEJSXWLSSA-N 151.253 2.093 30 40 AEEB C=Cc1cccc(C#N)c1 1666775 FDIHXBYYQCPWDX-UHFFFAOYSA-N 129.162 2.201 30 40 AEEB in-vitro CC(C)=C1Oc2cc(O)ccc2C1=O 2130586 NCQXGIIVNMTXHS-UHFFFAOYSA-N 190.198 2.261 30 40 AEEB biogenic CC(C)/C=N/Nc1ccccn1 104512743 BSWLCCIDLPWAHX-YRNVUSSQSA-N 163.224 2.135 30 40 AEEB O/N=C1/C[C@@H]2CCCC[C@@H]2C/C1=N/O 104374250 RCHRHPOKTAVMAL-VVGVXNOOSA-N 196.250 2.247 30 40 AEEB Cc1c(N)cc(C#N)n1C1CCCC1 225853036 DCIHKTZBLVJFEQ-UHFFFAOYSA-N 189.262 2.366 30 40 AEEB COCC[C@@H](C=O)Cc1ccccc1 575423927 UHMNEKBPEKSUCR-GFCCVEGCSA-N 192.258 2.081 30 40 AEEB C=C(C)COC[C@H](O)c1ccccc1 1697002 RBZIQLRIJFPHMQ-LBPRGKRZSA-N 192.258 2.313 30 40 AEEB C=C/C(C)=C/C[C@H](O)C(=C)C 2559090 TYDDWHVJHGIJCW-ZKXNXJMVSA-N 152.237 2.446 30 40 AEEB O=CCC[C@@H]1CC=CCC1 5134424 OXUBYKXQGDQVQR-SECBINFHSA-N 138.210 2.322 30 40 AEEB Cc1cccc2c1cnn2CCC#N 45921266 MSPSRJGWTUCOAF-UHFFFAOYSA-N 185.230 2.258 30 40 AEEB C#Cc1cc(Cl)ccc1F 62605413 OYSKEHSKFRAUIK-UHFFFAOYSA-N 154.571 2.460 30 40 AEEB O=C[C@@H]1COc2ccc(Cl)cc2C1 62712468 HEAXCWYVYYFXGD-SSDOTTSWSA-N 196.633 2.090 30 40 AEEB C#Cc1c(F)c(F)c(C#C)c(F)c1F 144009126 QJJLSELTIPKIEV-UHFFFAOYSA-N 198.118 2.206 30 40 AEEB Cc1cc([C@H]2CO2)n(C(C)(C)C)n1 217531116 ZYZJCCBGBPQMMJ-SECBINFHSA-N 180.251 2.018 30 40 AEEB CCCCC[C@@H](C=O)CCOC 575422540 HMXTYZQNYKNRQL-SNVBAGLBSA-N 172.268 2.418 30 40 AEEB O/N=C/c1ccccc1OC(F)F 2573248 IUOZSTLMTBFGGX-VZUCSPMQSA-N 187.145 2.096 30 40 AEEB in-vitro O=C[C@@H]1C[C@@H]1c1ccc(F)cc1 63772329 AYYCJDWIXBZFRT-WCBMZHEXSA-N 164.179 2.128 30 40 AEEB in-vitro C#C[C@@H](N)c1cccc2ccccc12 83946813 KDILKOZIAUMUKM-CYBMUJFWSA-N 181.238 2.473 30 40 AEEB C[C@@H]1CCC(=O)C=C1CCCC(=O)O 31778185 FWHYZFHUBKZLDD-MRVPVSSYSA-N 196.246 2.167 30 40 AEEB C=C[C@@H]1C[C@H]2C=C[C@@H]1C2 95889625 INYHZQLKOKTDAI-IWSPIJDZSA-N 120.195 2.385 30 40 AEEB C=CC[C@@H](O)c1ccc2c(c1)OCO2 1566496 QFBKADULYGBKQY-SECBINFHSA-N 192.214 2.025 30 40 AEEB Cc1scc(C#N)c1C 19767642 MZKDRHPGUDTTJD-UHFFFAOYSA-N 137.207 2.237 30 40 AEEB COc1ccc(C[C@H](C)C=O)cc1F 82762720 UFWXCTASOUWWBW-QMMMGPOBSA-N 196.221 2.212 30 40 AEEB in-vitro N#C[C@@H]1CCCSCC1 84233182 ZHNHBTZBQPAFDI-SSDOTTSWSA-N 141.239 2.043 30 40 AEEB CC1(C)C2[C@H]3CC[C@@H]2[C@H]2C[S+]1C[C@H]32 104068062 WCXKMBOBHLCCOT-CJJPLAMXSA-N 195.351 2.299 30 40 AEEB C[Si](C)(C)CCC#N 196453967 PKDJOGCLKUPILB-UHFFFAOYSA-N 127.263 2.238 30 40 AEEB C/C=C/C(=O)c1ccc2c(c1)CCO2 232563792 JUFDKSYPJRNAAC-NSCUHMNNSA-N 188.226 2.380 30 40 AEEB C#Cc1csc(C2CC2)n1 306187866 OGKIJFKBBATRRA-UHFFFAOYSA-N 149.218 2.002 30 40 AEEB N#C[C@@]1(Cl)C[C@H]2C=C[C@@H]1CC2 1684921 UXJUGRIRUINQDY-YIZRAAEISA-N 167.639 2.474 30 40 AEEB CC(C)(C)SCCC=O 1733714 KCLQOCORZSWYQC-UHFFFAOYSA-N 146.255 2.107 30 40 AEEB C=C1C(=O)OC[C@@]2(C)CCCC[C@@H]12 1759534 LUEGGDGWTLYWGD-GXSJLCMTSA-N 180.247 2.296 30 40 AEEB CO/N=C(/C)c1cccs1 5624695 MVULPIMMDLDKBD-VURMDHGXSA-N 155.222 2.119 30 40 AEEB C=C(C)[C@@H]1CC(=O)C(C)=C(O)C1 5757442 XPEAPCMHDFIXFL-QMMMGPOBSA-N 166.220 2.374 30 40 AEEB endogenous,in-man N#C[C@H](CO)Cc1cccc(Cl)c1 63064079 GATPWBMUFGWHQA-SECBINFHSA-N 195.649 2.015 30 40 AEEB N#Cc1ccc(C=O)cc1Cl 79045430 GZELPDCDUYPUTD-UHFFFAOYSA-N 165.579 2.024 30 40 AEEB in-vitro C#C[C@@H](N)c1ccc(Cl)cc1F 83947079 HUPWXPDEMCECOB-SECBINFHSA-N 183.613 2.112 30 40 AEEB in-vitro CC(C)(C)N/C(=N\O)c1ccccc1 12495853 DZMWQPYECYFOAP-UHFFFAOYSA-N 192.262 2.211 30 40 AEEB Cc1cnc(Cl)c(C#N)c1C 71255797 QGDVPDPHUNZVER-UHFFFAOYSA-N 166.611 2.224 30 40 AEEB CC(C)[C@H]1CC[C@H](C)C/C1=N\N 196709969 VRHGLODXIVTURM-SVVCOPCHSA-N 168.284 2.393 30 40 AEEB COc1ccc(C(=O)[C@@H](C)C#N)cc1 34226847 OVHIJKWDNDCVOG-QMMMGPOBSA-N 189.214 2.038 30 40 AEEB CC(C)(C#N)c1ccccc1C#N 75559760 WGHVHAMMEOJGMS-UHFFFAOYSA-N 170.215 2.359 30 40 AEEB in-vitro CCCCCCn1cc(C#N)cn1 96526507 NUZSNUXERUZNHO-UHFFFAOYSA-N 177.251 2.335 30 40 AEEB C=CC[C@@H]1CC[C@@H]2C[C@@H]2C1=O 218806164 WFXCBKKFQAXQFB-HLTSFMKQSA-N 150.221 2.178 30 40 AEEB CCc1ccc(NCC#N)cc1 20053704 NWVZGRHCWHIIPN-UHFFFAOYSA-N 160.220 2.184 30 40 AEEB CCOC(=O)C[C@@H](C#N)CC(C)C 34049738 WBQBMWWPFBMMOD-VIFPVBQESA-N 183.251 2.125 30 40 AEEB CC12C(C)([C@]3(C)O[C@@]13C)[C@@]1(C)O[C@]21C 104109545 IAICHWCBJHUEAN-QSTBHEHHSA-N 194.274 2.121 30 40 AEEB Cc1nc(-c2ccccn2)ccc1C#N 256054612 WZTPMQHPPXEFDS-UHFFFAOYSA-N 195.225 2.324 30 40 AEEB C=CCc1ccccc1C=O 1570755 FZTDYEUXQXNEER-UHFFFAOYSA-N 146.189 2.228 30 40 AEEB CC(C)(C#N)c1ncccc1F 26896246 GIJCPQDLTPQLJP-UHFFFAOYSA-N 164.183 2.022 30 40 AEEB N#Cc1ccc([C@@H]2CCCNC2)cc1 38539106 IFBAFCLKWWHJED-GFCCVEGCSA-N 186.258 2.025 30 40 AEEB Cn1cc(C#N)c2ncc(Cl)cc21 953069740 WERMLRAZJOISRH-UHFFFAOYSA-N 191.621 2.098 30 40 AEEB Cc1ccc([C@]2(C)CO2)cc1 19729121 LCEIWCJSIRHMNY-JTQLQIEISA-N 148.205 2.240 30 40 AEEB Cc1ccccc1CCC#N 34491404 NILUTMFDHHGQHO-UHFFFAOYSA-N 145.205 2.451 30 40 AEEB C=CCCCOCCC1CCNCC1 42771723 DGTVXDGUUPLMOS-UHFFFAOYSA-N 197.322 2.359 30 40 AEEB Fc1ccc(CCS)cc1F 58518624 BQFHAKILUKAWKS-UHFFFAOYSA-N 174.215 2.437 30 40 AEEB Cc1ccc(C#C[C@@H](C)O)cc1Cl 95631631 DTMPQUFWPMGBGF-SECBINFHSA-N 194.661 2.381 30 40 AEEB CC(C)O[C@@](C)(C#N)C1CC1 252497469 QITRFHHQWVGBFP-VIFPVBQESA-N 153.225 2.104 30 40 AEEB C=C(C)c1cc(C#N)cc(C)c1N 1857775652 UQIXWJJANHUUDQ-UHFFFAOYSA-N 172.231 2.482 30 40 AEEB CC[C@H](C)Nc1ccc(N)cc1C#N 41020279 ITCKRVPBAJGKCR-QMMMGPOBSA-N 189.262 2.351 30 40 AEEB COc1ccc2c(C#N)c[nH]c2c1 66054861 SLAJCUNVFURSMK-UHFFFAOYSA-N 172.187 2.048 30 40 AEEB C=C(C)C(=O)Nc1ccc(C#N)cc1 1387684 HSDHKIYZYGWGGM-UHFFFAOYSA-N 186.214 2.073 30 40 AEEB CC(=O)Nc1ccc(Cl)c(C#N)c1 12972821 NNAZZKHVQWGOTE-UHFFFAOYSA-N 194.621 2.170 30 40 AEEB CCCNc1ncc(/C=N/O)cc1C 72222161 QLBYMZBELPMYHX-NTUHNPAUSA-N 193.250 2.020 30 40 AEEB CC(C)[C@H](O)C#Cc1ccc(F)cc1 95632501 GKCQBNOFJRFDBT-GFCCVEGCSA-N 192.233 2.194 30 40 AEEB Cc1ccc(C)c(C(=O)CC#N)c1 2579819 WBEDLANIZRGOMS-UHFFFAOYSA-N 173.215 2.400 30 40 AEEB N#CCSCc1ccccc1 19847549 LMQUKUCRNPUBOF-UHFFFAOYSA-N 163.245 2.443 30 40 AEEB in-vitro C=C(C)CN[C@H](C)c1ccncc1 49855347 CHVAJXUZMTVPMY-SNVBAGLBSA-N 176.263 2.308 30 40 AEEB O=C1CCCC[C@@]12CCC/C2=N/O 104275379 STJUKIWXBCKCHT-DFYQSJSGSA-N 181.235 2.130 30 40 AEEB C[C@@H](OCc1cccc(F)c1)[C@@H]1CO1 256052394 NDJHYKKRHXDPSZ-KCJUWKMLSA-N 196.221 2.130 30 40 AEEB CC(C)c1ccnc(F)c1C#N 256053966 UJWIPNUTJVPEIK-UHFFFAOYSA-N 164.183 2.216 30 40 AEEB O/N=C/c1cc(Cl)cs1 140134 VIENXVAIRCDYRB-FARCUNLSSA-N 161.613 2.210 30 40 AEEB C=CC(=O)Cc1cccc(F)c1 2579477 HFPLWPVNLPWITP-UHFFFAOYSA-N 164.179 2.123 30 40 AEEB CC(=O)/C=C(\C)Nc1ccc(O)cc1 5282345 IRWSVANKBJNHLM-BQYQJAHWSA-N 191.230 2.297 30 40 AEEB O=C1/C(=N\O)CCCc2ccccc21 17020114 NLMLFECVGLNYHO-BENRWUELSA-N 189.214 2.036 30 40 AEEB C[C@@H](c1ccccc1)[C@@H]1CO1 17788262 RFZVYPYZFJZRQK-WPRPVWTQSA-N 148.205 2.189 30 40 AEEB in-vitro CN[C@H](C#N)c1ccc(Cl)cc1 20174093 KZXPKCANQNHTGG-SECBINFHSA-N 180.638 2.124 30 40 AEEB CN(C)c1cc(C#N)c2ccccc2n1 68772079 AUEFOXXFYFOODZ-UHFFFAOYSA-N 197.241 2.172 30 40 AEEB in-vitro OC1(C#Cc2cccs2)CCCC1 95632787 OVXOWJKJJBYTCB-UHFFFAOYSA-N 192.283 2.405 30 40 AEEB C/C(=N/O)c1ccc(/C(C)=N\O)cc1 101671856 ZTPGKYXCUIPQGC-OXAWKVHCSA-N 192.218 2.083 30 40 AEEB FC(F)Oc1ccc([C@@H]2CO2)cc1 36379856 FJRUSEQSRVYISD-QMMMGPOBSA-N 186.157 2.359 30 40 AEEB in-vitro Fc1cc(F)cc([C@@H]2CO2)c1 39088688 RYOWSOZTUQEZOV-QMMMGPOBSA-N 156.131 2.036 30 40 AEEB C=CCc1cccc(OC(C)=O)c1 85650708 LZUKVZLCJVDGHV-UHFFFAOYSA-N 176.215 2.340 30 40 AEEB CCc1ccc(C#CC(C)(C)O)cc1 95919548 XZEVXCJEVGOAFV-UHFFFAOYSA-N 188.270 2.371 30 40 AEEB C#Cc1cccc(OCC(F)F)c1 169797009 RUCDOAAGFXJPSD-UHFFFAOYSA-N 182.169 2.312 30 40 AEEB C[C@H]1CCCC[C@@H]1OCCC#N 1695434 AHUNYEQFRGCHKX-UWVGGRQHSA-N 167.252 2.495 30 40 AEEB CC(C)c1cc(C#N)n(C)c1 34266174 PWORZNHJMHQXER-UHFFFAOYSA-N 148.209 2.020 30 40 AEEB O=CCCc1ccc(F)c(F)c1 70651359 QOQHKNADIYNTIY-UHFFFAOYSA-N 170.158 2.096 30 40 AEEB C=CCN(CC=C)C[C@@H](N)[C@H](C)CC 96319833 URHPXJCBQKMYLA-VXGBXAGGSA-N 196.338 2.034 30 40 AEEB O=CCC[C@@H]1C[C@H]2CC[C@H]1C2 101640387 NWPURTQHDQJYPZ-BBBLOLIVSA-N 152.237 2.402 30 40 AEEB in-vitro C=CC[C@](C)(O)CC[C@@](C)(O)CC=C 1697015 SUGURHSYSLGELB-RYUDHWBXSA-N 198.306 2.421 30 40 AEEB Cc1ccccc1[C@H]1CO1 6071955 AUFMIJGTPFQWAN-SECBINFHSA-N 134.178 2.066 30 40 AEEB in-vitro C/N=C/c1ccccc1Br 6312726 OUGRBUKXNUHZFX-UXBLZVDNSA-N 198.063 2.498 30 40 AEEB C#CCn1ccnc1-c1ccccc1 42012041 YNDUPQAWCFAYOZ-UHFFFAOYSA-N 182.226 2.183 30 40 AEEB in-vitro O=CCC1CC(C(F)(F)F)C1 306828828 GKCNNXCJFWINJJ-UHFFFAOYSA-N 166.142 2.164 30 40 AEEB Cc1cccc(F)c1C(=O)CC#N 1857794193 MUBVPLLALRNMEM-UHFFFAOYSA-N 177.178 2.231 30 40 AEEB C[C@H](CC#N)CO[C@@H]1CCCCO1 14983541 AZWSYGNSEHXDBG-NXEZZACHSA-N 183.251 2.079 30 40 AEEB Cc1nccc(-c2ccc(C#N)cc2)n1 32627261 HDBBOYFTNLXBKN-UHFFFAOYSA-N 195.225 2.324 30 40 AEEB CC(=O)[C@H](C#N)c1ccccc1C 36930472 VCCNOAFOXWPURG-NSHDSACASA-N 173.215 2.191 30 40 AEEB Cc1cc([N+](=O)[O-])c(Cl)cc1C#N 38416606 ICPPDFBNUAGZKN-UHFFFAOYSA-N 196.593 2.428 30 40 AEEB C=CB(OCCC)OCCC 195752197 DDKBTVIDYJUKFI-UHFFFAOYSA-N 156.034 2.053 30 40 AEEB O=C[C@@H]1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1 250534044 WIAAKUABMFXNEH-HQUNYVMJSA-N 164.248 2.258 30 40 AEEB CC(C)C(=O)Nc1sccc1C#N 2692891 QBTNODPWIUVANM-UHFFFAOYSA-N 194.259 2.214 30 40 AEEB Cc1c(C#N)c(S)nc2c1CCC2 4205857 VQJXGYMFSRCMKL-UHFFFAOYSA-N 190.271 2.039 30 40 AEEB FC(C(F)(F)F)C(F)(F)F 8214485 YFMFNYKEUDLDTL-UHFFFAOYSA-N 170.027 2.449 30 40 AEEB in-man CC(C)[C@H]1C/C(=N\O)[C@@H](C)C/C1=N\O 12416684 MZQWIWFOLMWAKK-GYYBRCHJSA-N 198.266 2.349 30 40 AEEB Cc1ccc(C#CC[C@@H](C)O)cc1C 95633627 MHXXYJUZCDOCBW-GFCCVEGCSA-N 188.270 2.426 30 40 AEEB CC(=O)C[C@H](C#N)c1ccccc1 4462440 SLLVDQNEKNACOC-LLVKDONJSA-N 173.215 2.273 30 40 AEEB CC(C)(/C=N\O)NC1CCCCC1 5379373 JJWQYXRTYLKDKJ-FLIBITNWSA-N 184.283 2.147 30 40 AEEB CCCc1ccc(/C=N/O)o1 196589830 AVOYHKBFKJUQDA-RMKNXTFCSA-N 153.181 2.040 30 40 AEEB c1ccc(CC[C@H]2CO2)cc1 6096232 JVGAGAVQROERFI-JTQLQIEISA-N 148.205 2.018 30 40 AEEB in-vitro CC(=O)/C=C\c1cccc([N+](=O)[O-])c1 17157767 OPKJBIYOZSELCA-WAYWQWQTSA-N 191.186 2.197 30 40 AEEB CCCCC(C)(C)C=O 32157370 PGEITMLMCONAGQ-UHFFFAOYSA-N 128.215 2.402 30 40 AEEB Cc1ccc(C(=O)/C=C/N(C)C)s1 34276476 OQYOHDZOUFWVGX-VOTSOKGWSA-N 195.287 2.315 30 40 AEEB COc1cc(C)c(C#N)c(C)c1 330172 AEELMOMIPWVYTA-UHFFFAOYSA-N 161.204 2.184 30 40 AEEB N#CC[C@@H](C#N)[C@@H]1C=CCC1 1721565 ZDEPPBXZBCHDLB-BDAKNGLRSA-N 146.193 2.006 30 40 AEEB C=C(C)c1cccc(N)c1 33487529 HUAHZCFLLQRNRO-UHFFFAOYSA-N 133.194 2.302 30 40 AEEB CC1(C)CC[C@@H]2O[C@]2(C)[C@@H]1C#N 34754360 HDBYFBMGSXQOOA-KHQFGBGNSA-N 165.236 2.104 30 40 AEEB in-vitro C=CC[C@H](C(=O)O)C(C)(C)C 39369341 ISDQHACGSZQURY-SSDOTTSWSA-N 156.225 2.309 30 40 AEEB in-vitro CC1(C)[C@@H]2C[C@H]3O[C@]3(C)[C@@H]1C2 100019099 NQFUSWIGRKFAHK-OKJYPTKPSA-N 152.237 2.210 30 40 AEEB endogenous,in-man CC(C)NCc1ccc(C#N)cc1 19386401 VVLNSEKTUWLLMY-UHFFFAOYSA-N 174.247 2.056 30 40 AEEB in-vitro C=C(C)c1ccco1 39223307 AZKJFVAKAWLCMH-UHFFFAOYSA-N 108.140 2.313 30 40 AEEB C=CCn1cnc(-c2ccccc2)c1N 47843937 SQQMAZMNVKXFHI-UHFFFAOYSA-N 199.257 2.318 30 40 AEEB in-vitro C[C@H](OC1CCCCC1)[C@@H]1CO1 59788646 RYNGBSDSTGNVPF-WPRPVWTQSA-N 170.252 2.123 30 40 AEEB O/N=C\c1ccc2ccccc2n1 100412543 BOHDZKSQXXJHBO-XFFZJAGNSA-N 172.187 2.043 30 40 AEEB N#CC[n+]1cccc(-c2ccccc2)c1 1438404 LCJHXSUJXQSZBF-UHFFFAOYSA-N 195.245 2.165 30 40 AEEB C=C[C@H]1C[C@H]2C=C[C@@H]1C2 2572047 INYHZQLKOKTDAI-HRDYMLBCSA-N 120.195 2.385 30 40 AEEB N#CC1(c2ccc([N+](=O)[O-])cc2)CC1 4679932 YUHRZXOPOFLZEV-UHFFFAOYSA-N 188.186 2.150 30 40 AEEB C=CCC(=O)OC[C@@H]1C[C@@H]2C=C[C@H]1C2 4804280 URKNPRYVBZUDLQ-VWYCJHECSA-N 192.258 2.318 30 40 AEEB N#CC[C@@H]1CC=CC[C@@H]1CC#N 12416803 VDPLYCACVIFCHQ-AOOOYVTPSA-N 160.220 2.396 30 40 AEEB CC(C)(C)c1cccnc1C#N 196937044 XMOXJUWGFXQVKK-UHFFFAOYSA-N 160.220 2.251 30 40 AEEB C/C(=N\O)c1cc(C)oc1C 336671 XXDVCOUNHMBQLZ-RMKNXTFCSA-N 153.181 2.095 30 40 AEEB C=C(C)Cc1cc2c(cc1O)OCO2 1652131 RYFWUOCQGNZYAG-UHFFFAOYSA-N 192.214 2.240 30 40 AEEB Cc1ccc(-c2noc(CC#N)n2)cc1 3888169 TVZDQYNVPUMYIQ-UHFFFAOYSA-N 199.213 2.111 30 40 AEEB N#CCc1ccc([N+](=O)[O-])c(Cl)c1 39437601 ZBSPKRVWNIIBSU-UHFFFAOYSA-N 196.593 2.314 30 40 AEEB COc1ccc(CCS)c(OC)c1 57490466 PJQMJVHFRQUHDX-UHFFFAOYSA-N 198.287 2.176 30 40 AEEB CO[C@H](C#N)c1ccc(F)cc1 71790847 AXZDZULCUNJNHT-SECBINFHSA-N 165.167 2.037 30 40 AEEB in-vitro Cc1nc2cc(Cl)c(C#N)cc2[nH]1 78373802 XOOFYBFSCHYOGW-UHFFFAOYSA-N 191.621 2.396 30 40 AEEB C=CCNc1ccnc2[nH]ccc12 79034554 SSOWVQRPXHPDCM-UHFFFAOYSA-N 173.219 2.161 30 40 AEEB in-vitro C=CCNCC[C@H]1CCCC[C@H]1OC 85396342 KQNLBHHVVYDUHK-VXGBXAGGSA-N 197.322 2.357 30 40 AEEB [C-]#[N+]c1cccc(C#N)c1 95698055 BEWBGNAWQZLVMP-UHFFFAOYSA-N 128.134 2.109 30 40 AEEB FC(F)C(F)(F)[C@@]1(F)OC1(F)F 2555643 UZMDMNZLGPBNGW-GSVOUGTGSA-N 198.037 2.176 30 40 AEEB C=C[C@H]1CCC[C@H]1CC(=O)O 5377598 DHSDKSDGRKEGOK-YUMQZZPRSA-N 154.209 2.063 30 40 AEEB Cc1ccsc1C(=O)/C=C\N(C)C 33336338 KFPADGKZEMJAKN-XQRVVYSFSA-N 195.287 2.315 30 40 AEEB C[C@H](C=O)c1cc(F)cc(F)c1 87283443 RZXRHWAUZZGTEO-ZCFIWIBFSA-N 170.158 2.267 30 40 AEEB in-vitro C[C@H](OC[C@H]1CO1)c1cccc(F)c1 95096289 URCOUOCSUFLICY-KWQFWETISA-N 196.221 2.302 30 40 AEEB O=CCC(=O)c1cccc(Cl)c1 101839019 PZAGIUMJKCWDPJ-UHFFFAOYSA-N 182.606 2.112 30 40 AEEB O=C[C@@H]1CCC[C@H](OC(F)(F)F)C1 953106082 NCSFHCSPPYOMIM-RQJHMYQMSA-N 196.168 2.281 30 40 AEEB CC#C[C@H](C)CC 2563456 ABEXZFRJQJSEBW-SSDOTTSWSA-N 96.173 2.056 30 40 AEEB C=C(F)C(F)(F)Br 64370190 QOBDJYBYWKIIFQ-UHFFFAOYSA-N 174.947 2.457 30 40 AEEB in-vitro CCN(CC)c1cc(C)c(C#N)cn1 72223254 ROTUJAQBTCIFQD-UHFFFAOYSA-N 189.262 2.108 30 40 AEEB C[C@H](C#N)Sc1ccncc1 87110259 UCFNTPZYLSMJKD-SSDOTTSWSA-N 164.233 2.086 30 40 AEEB CC(=O)/C=C(\O)c1ccccc1 100069032 MPRZBJONKJDMJV-YFHOEESVSA-N 162.188 2.175 30 40 AEEB N#Cc1cc(C=O)cn1C1CCCC1 225299031 WJNQLIVAUKUTLI-UHFFFAOYSA-N 188.230 2.287 30 40 AEEB Cc1cc(C)cc(NC(=O)CS)c1 12496911 BAXRKWOQINDVFF-UHFFFAOYSA-N 195.287 2.172 30 40 AEEB CCCC/C(CC)=N\O 15272359 VRCWWHOADHLWNC-FPLPWBNLSA-N 129.203 2.417 30 40 AEEB CC(C)(C)c1cccc(/C=N/O)c1O 18101433 NJEQBBNVFXSQSG-KPKJPENVSA-N 193.246 2.498 30 40 AEEB C[C@@H]1O[C@@H]1c1ccc(F)cc1 22221135 CAZZJCNYSROITF-RCOVLWMOSA-N 152.168 2.286 30 40 AEEB in-vitro N#CCc1cc(-c2ccco2)on1 36657684 LYPARQKNQLZAFU-UHFFFAOYSA-N 174.159 2.001 30 40 AEEB C=CCc1ccc(C)cn1 43209572 KIJZRSOWPPYMAV-UHFFFAOYSA-N 133.194 2.119 30 40 AEEB O=CCCc1cnc2ccccc2c1 70738954 WAFJXZHEKHZBSY-UHFFFAOYSA-N 185.226 2.366 30 40 AEEB in-vitro N#Cc1cnc(Oc2ccccc2)cn1 71179225 UDPWXHWLSYTFRP-UHFFFAOYSA-N 197.197 2.141 30 40 AEEB in-vitro Cc1nc2cccc(C#N)c2s1 83272258 MGODZXOXPAKCPJ-UHFFFAOYSA-N 174.228 2.476 30 40 AEEB N#CC[C@H]1CCCN2CCCC[C@H]12 103010590 OIQLDCGCWJGORH-GHMZBOCLSA-N 178.279 2.165 30 40 AEEB Cc1cc(C#N)c(Cl)cc1N 217455194 RVLFHMIMMQNWNH-UHFFFAOYSA-N 166.611 2.102 30 40 AEEB COc1ccc2c(c1F)CC[C@H]2C#N 328578705 SUTZCHZCTHQQQU-ZETCQYMHSA-N 191.205 2.388 30 40 AEEB C[C@@H]1[C@H]2CC[C@]1(C)[C@H](C=O)C2 4972852 XAYRCYGJLPOQRM-KATARQTJSA-N 152.237 2.258 30 40 AEEB Cc1ccccc1/N=C/N(C)C 18087653 VTJDEAHIKIEJET-DHZHZOJOSA-N 162.236 2.216 30 40 AEEB C#CCN1CCCc2ccccc21 41635658 UJAYWFNXOADEQB-UHFFFAOYSA-N 171.243 2.072 30 40 AEEB C[C@H](O)[C@H](C)S[C@@H](C)[C@H](C)S 212553592 PHLKBLKTWMSFGF-XAMCCFCMSA-N 194.365 2.196 30 40 AEEB endogenous,in-man N#Cc1ccnc(Nc2cccnc2)c1 19485868 CIKAYJJSEJIGHV-UHFFFAOYSA-N 196.213 2.092 30 40 AEEB O=C[C@H]1CC2CCC1CC2 24672787 MQAXUXIWTPOYTD-AMDVSUOASA-N 138.210 2.012 30 40 AEEB O=CC1(Br)CCCCC1 32501089 CDOJHTBRMAVYQB-UHFFFAOYSA-N 191.068 2.283 30 40 AEEB N#CC[C@H](C#N)c1ccc(F)cc1 41198799 HBTZKWYCQIRLLQ-SECBINFHSA-N 174.178 2.347 30 40 AEEB C#C[C]1CCCN1C(=O)OC(C)(C)C 1560406155 GKHSVOQMUVHZSI-UHFFFAOYSA-N 194.254 2.182 30 40 AEEB C#Cc1ccccc1[Si](C)(C)C 169806297 SKRALBDPWWULBT-UHFFFAOYSA-N 174.319 2.213 30 40 AEEB O=C1C[C@@H](C(F)(F)F)CC(O)=C1F 953113994 YYFPLGUSDNNVCL-VKHMYHEASA-N 198.115 2.267 30 40 AEEB SC[C@H]1CCCN2CCCC[C@H]12 386587 IDJFQEVIICXDDP-NXEZZACHSA-N 185.336 2.181 30 40 AEEB Cc1cccc(C)c1OC[C@@H]1CO1 4200162 VHWHISLSSKROOL-JTQLQIEISA-N 178.231 2.081 30 40 AEEB in-vitro C#CCN[C@H](C)c1cccc(F)c1 19875656 IWKAATKBGRGETL-SECBINFHSA-N 177.222 2.110 30 40 AEEB C=CC[C@@H]1CC[C@H]2C[C@@H]2C1=O 218806304 WFXCBKKFQAXQFB-VGMNWLOBSA-N 150.221 2.178 30 40 AEEB Cc1ccc(C2=CC(=O)C=CC2=O)cc1 177613 RGVRHOACBLJGAW-UHFFFAOYSA-N 198.221 2.086 30 40 AEEB biogenic C=C[C@H](N)c1ccc(F)cc1 39088434 SAZVKEQJUIEVBX-VIFPVBQESA-N 151.184 2.012 30 40 AEEB COc1cccc(OC)c1CCC#N 39315201 AAKQZUJXZCJZTC-UHFFFAOYSA-N 191.230 2.160 30 40 AEEB CCCNc1ccc(C#N)c(C)n1 72224244 LYBKJTRBINKCEE-UHFFFAOYSA-N 175.235 2.084 30 40 AEEB C/C(=N\O)c1ccccc1C 104121791 VSJKFVUSFMENIX-CSKARUKUSA-N 149.193 2.193 30 40 AEEB C#CC[C@](C)(O)c1ccc(F)c(F)c1 575447627 RGQVRPUSMYFUAP-NSHDSACASA-N 196.196 2.196 30 40 AEEB C=CCc1ccc2c(c1)OCCO2 5225284 QMWOTQUTMIYGBF-UHFFFAOYSA-N 176.215 2.186 30 40 AEEB c1ccc2c(c1)CCC[C@@H]1O[C@@H]21 19796267 OHWMCUHFWPORRH-QWRGUYRKSA-N 160.216 2.463 30 40 AEEB CC(=O)C1=Cc2ccc(C)cc2OC1 20390047 UTDXUUPAKXABQF-UHFFFAOYSA-N 188.226 2.360 30 40 AEEB C#Cc1ccc2c(c1)CCC2 59019986 MQVASHYUPQHESX-UHFFFAOYSA-N 142.201 2.157 30 40 AEEB in-vitro Cc1cc(C)c(C#N)cc1C#N 393388 NQILAVLOKGLTLK-UHFFFAOYSA-N 156.188 2.047 30 40 AEEB C#CCOC(=O)c1ccc(Cl)cc1 1586483 ZPVCGAZGDLPYDO-UHFFFAOYSA-N 194.617 2.130 30 40 AEEB N#CCOc1ccc(C=O)cc1Cl 4591806 XMFATTQHJOKGSA-UHFFFAOYSA-N 195.605 2.055 30 40 AEEB CC[C@@H](C#N)C(=O)c1ccccc1 37507696 DAWKKCQLIURYLL-VIFPVBQESA-N 173.215 2.419 30 40 AEEB in-vitro CC#CC[C@H](C(=O)O)c1ccccc1 83823156 CFIPPYCTQSMIIF-NSHDSACASA-N 188.226 2.268 30 40 AEEB Cc1ccc([C@H]2CO2)c(C)c1 22161407 YPZGLFAPPDVLFY-SNVBAGLBSA-N 148.205 2.375 30 40 AEEB in-vitro N#Cc1c[nH]c2c(F)cccc12 34781174 XRKDDNNRUAJTKG-UHFFFAOYSA-N 160.151 2.179 30 40 AEEB in-vitro N#CCC(=O)c1cc2ccccc2cn1 204249741 AWXCPEZMCNTQJX-UHFFFAOYSA-N 196.209 2.331 30 40 AEEB CC1=CC[C@@H](C#N)CC1 6130090 WJCYDDFWVABXMW-MRVPVSSYSA-N 121.183 2.256 30 40 AEEB C[C@H](c1ccccc1)[C@H]1CO1 17788264 RFZVYPYZFJZRQK-PSASIEDQSA-N 148.205 2.189 30 40 AEEB in-vitro C[N+](C)(C)/N=C/[C@@H]1CC=CCC1 6519534 XDPVFTKZUABKJZ-OYVNLZQHSA-N 167.276 2.035 30 40 AEEB COc1ccc2c(c1)CCC[C@H]1O[C@@H]21 16083229 LZFXIPBZDUSMBH-NEPJUHHUSA-N 190.242 2.471 30 40 AEEB Cc1cc(F)ccc1[C@@H]1CO1 55026810 WMKBHLOZAVREOH-VIFPVBQESA-N 152.168 2.205 30 40 AEEB in-vitro C#Cc1cccc2ccncc12 87521345 NGIQMXUSPAOTRN-UHFFFAOYSA-N 153.184 2.216 30 40 AEEB in-vitro CCCCCC/C=N\OC(N)=O 104093251 LHDROWFBKJQTQD-YFHOEESVSA-N 172.228 2.038 30 40 AEEB N#Cc1cccc2c1[C@@H]1[C@H]3C[C@@H]2[C@]13C#N 104290293 BMGNRXBFMWJKMW-LFSVMHDDSA-N 192.221 2.283 30 40 AEEB CC(=O)n1ccc2c(C#N)cccc21 15423630 ASTQDFIXAKDHEA-UHFFFAOYSA-N 184.198 2.173 30 40 AEEB N#CC12CCC(CC1)CC2 16123485 ISPHHZHLSLZHMD-UHFFFAOYSA-N 135.210 2.480 30 40 AEEB CC1(C)Oc2ccccc2[C@H]2O[C@H]21 34926235 AXWDPRJZZIUQPF-NXEZZACHSA-N 176.215 2.298 30 40 AEEB COc1ccc(Cl)cc1/C=N/O 11961367 QPAUMCTVXSDULH-BJMVGYQFSA-N 185.610 2.157 30 40 AEEB COc1cccc(C2(C#N)CCC2)n1 166350009 WYBCGBVYIUQGQT-UHFFFAOYSA-N 188.230 2.035 30 40 AEEB N#C[C@@H]1Cc2cc3ccccc3nc2C1 217913667 DCVXDWRMYJHTEE-SECBINFHSA-N 194.237 2.473 30 40 AEEB C[P@]1(=O)CC[C@@]23CCCC[C@]21O3 5371973 QNXKIYUJKXCUHL-SBMIAAHKSA-N 186.191 2.422 30 40 AEEB Cc1ccc([C@H](C#N)N(C)C)cc1 19934150 CPSAPSYUIZSBCV-NSHDSACASA-N 174.247 2.121 30 40 AEEB N#CC#Cc1cccc(Cl)c1 84427495 PTVRFXLWFOULPN-UHFFFAOYSA-N 161.591 2.215 30 40 AEEB C[C@H](O)C#Cc1ccc(F)c(Cl)c1 95632865 SQSOVYICHBAYEX-ZETCQYMHSA-N 198.624 2.211 30 40 AEEB C/C(=N/O)[C@@H]1OCCc2ccccc21 104119455 JACRXMUIKAJXPE-LCFDYFRESA-N 191.230 2.151 30 40 AEEB Cc1ccc2cc(C#N)ccc2n1 1603489 RGNLKYMDERTWSG-UHFFFAOYSA-N 168.199 2.415 30 40 AEEB [N-]=[N+]=Nc1ccsc1/C=N/O 8383152 GASRQOYXOWPRSA-XVNBXDOJSA-N 168.181 2.498 30 40 AEEB Cc1ccccc1[C@@H](C#N)N(C)C 19934086 UMWULTFQMRIIIK-LLVKDONJSA-N 174.247 2.121 30 40 AEEB C=C(C)COCC[C@H]1CCCCN1 42772060 IMSCBVUGNDDAKM-LLVKDONJSA-N 183.295 2.111 30 40 AEEB CC[C@@H](C)n1cccc1C#N 75538237 KRXQGJQXUVZRGH-MRVPVSSYSA-N 148.209 2.331 30 40 AEEB C=CCNC(=O)CC1CCCCC1 3033142 JWRUMBJKUSELBH-UHFFFAOYSA-N 181.279 2.259 30 40 AEEB Cc1ccc(/C(Cl)=N/O)cc1 5928041 CWLYVEMDVAPUMV-NTMALXAHSA-N 169.611 2.370 30 40 AEEB N#Cc1cccc(-c2cnco2)c1 12338671 AZYMFASSDTVBOB-UHFFFAOYSA-N 170.171 2.213 30 40 AEEB C[C@@](N)(C#N)c1ccccc1Cl 22218993 JLJUHIMHUAUZDL-SECBINFHSA-N 180.638 2.037 30 40 AEEB CCOc1c(F)ccc(C#N)c1F 38529956 QOFLKBZCCKYEMQ-UHFFFAOYSA-N 183.157 2.235 30 40 AEEB N#CC[C@H](O)c1cccc(Cl)c1 39368570 OJIUDSWBBPLJFC-VIFPVBQESA-N 181.622 2.287 30 40 AEEB CC1(C)[C@@H]2C[C@H]3O[C@]3(C)C[C@H]21 100245358 AGHSZSJVJPSERC-FDDDBJFASA-N 152.237 2.210 30 40 AEEB Cc1cc2occ(C#N)c(=O)c2cc1C 155080 YBBAUISOAUXLKI-UHFFFAOYSA-N 199.209 2.282 30 40 AEEB CC1(C)[C@@]2(CC#N)CC[C@@]1(C)OC2=O 217632575 WYGMPTAEDYCKFL-GHMZBOCLSA-N 193.246 2.022 30 40 AEEB C[C@@H](S)c1ccco1 32163922 PIIMQPHZYYVEMS-RXMQYKEDSA-N 128.196 2.270 30 40 AEEB endogenous,in-man Cc1ccc(C(=O)CC(C#N)C#N)cc1 49811870 CNFZHBDTYRQXSY-UHFFFAOYSA-N 198.225 2.231 30 40 AEEB in-vitro CO/C=N/c1ccc(F)cc1 61957985 QBPRSVYEYXRRSH-UXBLZVDNSA-N 153.156 2.132 30 40 AEEB COCCC1(C#N)CCCC1 78210703 QTZUPULLQCGHQP-UHFFFAOYSA-N 153.225 2.107 30 40 AEEB in-vitro N#Cc1cc(Cl)cc(C#N)c1 141710883 ZHOVALSFPCDZLE-UHFFFAOYSA-N 162.579 2.083 30 40 AEEB C=C(C)[C@H]1CC(=O)[C@H](C)[C@H](C#N)C1 331783 VRUMBVSOGMYXKH-BBBLOLIVSA-N 177.247 2.317 30 40 AEEB CC[C@H](O)CC#Cc1ccccc1 2164135 JVUYLVMRBQNROA-LBPRGKRZSA-N 174.243 2.199 30 40 AEEB C=C[C@H](CCCC)C(=O)O 34538955 PYCAYRVYUMKDTD-SSDOTTSWSA-N 142.198 2.063 30 40 AEEB C=CCN(CC=C)CC[C@@H](N)C(C)C 96523826 QXVRVQGOMHWRAA-GFCCVEGCSA-N 196.338 2.034 30 40 AEEB CC1(C)[C@@H]2C[C@@H]1C[C@H]1O[C@@]21C 100297579 NQFUSWIGRKFAHK-JIOCBJNQSA-N 152.237 2.210 30 40 AEEB endogenous,in-man O=C1C=CC[C@@H](C(F)(F)F)C1 139695716 VVFVBECHIDZVKS-RXMQYKEDSA-N 164.126 2.084 30 40 AEEB C[C@]12CC[C@H]3[C@@]1(C)C[C@@]32C=O 252480015 BRQLJZODKJRGLF-QCLAVDOMSA-N 150.221 2.012 30 40 AEEB Cc1cccc(/N=N/C(C#N)C#N)c1 12494991 RBXINBFALYDCDW-BUHFOSPRSA-N 184.202 2.494 30 40 AEEB C=CCCCOCC[C@H]1CCCNC1 42771730 SJMDESICAXTNHZ-GFCCVEGCSA-N 197.322 2.359 30 40 AEEB CCc1nc(CS)c2ccccn12 225746081 GBUQORNMAMDUOM-UHFFFAOYSA-N 192.287 2.327 30 40 AEEB C=CCNc1cccc(Cl)n1 42783853 CMKUHTMBPFLEKH-UHFFFAOYSA-N 168.627 2.333 30 40 AEEB N#CC1(c2ccc(N)cc2)CCC1 67802437 HUTJERLCYVJZPZ-UHFFFAOYSA-N 172.231 2.214 30 40 AEEB Cc1cc(C(=O)/C=C/O)c(C)o1 100595722 CVTRZNHUAUPQER-ONEGZZNKSA-N 166.176 2.151 30 40 AEEB Cn1cnc2cc(C#N)c(Cl)cc21 225727854 JXEKSXJDMWBVJU-UHFFFAOYSA-N 191.621 2.098 30 40 AEEB C[C@@H]1CC[C@H](C=O)[C@H](C)C1 9305569 OMLOASXVBUNPTN-IWSPIJDZSA-N 140.226 2.258 30 40 AEEB O/N=C(\Cl)c1ccccc1 15773500 GYHKODORJRRYBU-CLFYSBASSA-N 155.584 2.061 30 40 AEEB CC/N=N/Nc1ccc(C#N)cc1 18116856 FYFSZUIWJGHYFU-UHFFFAOYSA-N 174.207 2.357 30 40 AEEB CC(C)(C)OCCCC#N 20514573 PQXITQQCRAFSOP-UHFFFAOYSA-N 141.214 2.105 30 40 AEEB in-vitro N#Cc1ccc2ccoc2c1 71254534 FNEHMKWYWLJNIC-UHFFFAOYSA-N 143.145 2.304 30 40 AEEB in-vitro Cc1cc(F)cc(C#CCCCO)c1 95632279 AEWCEVHHMPYCKK-UHFFFAOYSA-N 192.233 2.258 30 40 AEEB CN(CCC#N)Cc1ccccc1F 19834140 XFCUTXVSGJQIND-UHFFFAOYSA-N 192.237 2.171 30 40 AEEB CC(C)Nc1cccc(C#N)c1 19922194 SSHDQOKWUBCYJF-UHFFFAOYSA-N 160.220 2.379 30 40 AEEB in-vitro N#CCCc1ccc(F)cc1F 36203752 QYKILQGEDNVHKH-UHFFFAOYSA-N 167.158 2.421 30 40 AEEB N#Cc1ccnc(-c2ccco2)c1 47478152 RIBJEWUKLBLADD-UHFFFAOYSA-N 170.171 2.213 30 40 AEEB N#C[C@@]1(Cl)C[C@@H]2CC[C@@H]1C2 100436693 WPEOPSGMVYBPAE-PRJMDXOYSA-N 155.628 2.308 30 40 AEEB O/N=C1/CCC[C@H]1c1ccccn1 100629575 YIBHBZRESNEYMH-UGFBRPNYSA-N 176.219 2.179 30 40 AEEB N#C[C@H]1C2CCC(CC2)[C@H]1C#N 1675634 KQVJLZRILSXTIY-OXYCZDQYSA-N 160.220 2.086 30 40 AEEB CCOc1ccc([C@H]2C[C@H]2C=O)cc1 75422233 ROOUCVFZCFDYLH-CMPLNLGQSA-N 190.242 2.388 30 40 AEEB O/N=C\Cc1c[nH]c2ccccc12 100004793 ZLIGRGHTISHYNH-SDQBBNPISA-N 174.203 2.170 30 40 AEEB in-vitro CCN(CC)CC#C[Si](C)(C)C 195787027 CJXRVXNQDUUHHH-UHFFFAOYSA-N 183.371 2.209 30 40 AEEB N#Cc1ccncc1OCC1CCC1 231562609 OPRAWPMYXXVKHM-UHFFFAOYSA-N 188.230 2.132 30 40 AEEB COc1ccc(F)c(CC#N)c1F 2527832 WCFOZBGIIGPILD-UHFFFAOYSA-N 183.157 2.039 30 40 AEEB C=C1OC(=O)[C@@H]2CC[C@H](C)C[C@@H]12 16608770 CQJWMUSQKXBBMM-ZQARSLAVSA-N 166.220 2.109 30 40 AEEB CCC/C=C(/C=N\N=C(/N)S)CC 33838991 JNQRIIJOFFLNCF-VJUDZZRDSA-N 199.323 2.353 30 40 AEEB O=C[C@H]1C[C@H]1c1cccc(F)c1 75422293 QIYXPGFSRMUTQR-SCZZXKLOSA-N 164.179 2.128 30 40 AEEB CC(C)(CO)/N=C\c1ccccc1F 100523469 QBZHCCCZXWBPPN-QPEQYQDCSA-N 195.237 2.016 30 40 AEEB N#Cc1ccc(N)c(C2CC2)c1 115187845 ODVFCHGIUDBMQB-UHFFFAOYSA-N 158.204 2.018 30 40 AEEB C#CN(C)[C@H](C)Cc1ccccc1 21986214 GOTRVIQHXVNWRX-LLVKDONJSA-N 173.259 2.140 30 40 AEEB C1CCCC(=NOC[C@H]2CO2)CC1 22115821 IAWDGSCDDLTCLU-SNVBAGLBSA-N 183.251 2.112 30 40 AEEB C=C(C)Cc1ccccn1 39243551 QGHHCPHPZNGOFV-UHFFFAOYSA-N 133.194 2.200 30 40 AEEB N#Cc1cccc([C@@H](O)C2CC2)c1 67802451 YMZUTQGKFZMTGJ-NSHDSACASA-N 173.215 2.002 30 40 AEEB CC(C)[C@H](CO)/N=C/c1ccccc1 82169998 OGQZBDRRMKWHTQ-OXBCTQFSSA-N 191.274 2.122 30 40 AEEB CC(C)(C)Nc1ccc(C#N)nc1 95347686 BDVWUMZERAQKSK-UHFFFAOYSA-N 175.235 2.164 30 40 AEEB O=C1C=C(c2ccccc2)OCC1 98178173 SQQDHPWCAVNOOP-UHFFFAOYSA-N 174.199 2.017 30 40 AEEB C=CC(=C)C[C@@H](O)C=C(C)C 5159030 NHMKYUHMPXBMFI-JTQLQIEISA-N 152.237 2.446 30 40 AEEB in-vitro CNC1=CC(=O)[C@]2(C)CC[C@H]1C2(C)C 13405694 WQHCYIBYVPYNAO-PELKAZGASA-N 193.290 2.115 30 40 AEEB C#C[C@H](N)c1ccc(Cl)cc1F 83947078 HUPWXPDEMCECOB-VIFPVBQESA-N 183.613 2.112 30 40 AEEB in-vitro C=C(C)c1ncc2c(c1C#N)CCC2 1240834413 XBNGIRCOLKNWIJ-UHFFFAOYSA-N 184.242 2.475 30 40 AEEB C#C[C@H](CCC)NC(C)(C)C 5560753 OTOCDQGYPCOSPF-SECBINFHSA-N 153.269 2.176 30 40 AEEB C=C[C@H]1C[C@H]1NC(=O)OC(C)(C)C 39094432 ROFOIYIUNVJFOE-JGVFFNPUSA-N 183.251 2.086 30 40 AEEB C=CCc1c(O)ccc2c1C(=O)CC2 40564630 DWEZHGHBZJSUQQ-UHFFFAOYSA-N 188.226 2.250 30 40 AEEB C/N=C1/C[C@@H]2CCC[C@@H]1C2 104093450 BIGRDMVWLVWZOP-LCKXFHTDSA-N 137.226 2.267 30 40 AEEB CCC[C@](C)(O)C#C[C@@](C)(O)CCC 1687062 HCKFFIBKYQSDRD-RYUDHWBXSA-N 198.306 2.092 30 40 AEEB in-vitro Cc1cc(C)c2nc(CC#N)[nH]c2c1 5387218 LMIWJLNCQMQESB-UHFFFAOYSA-N 185.230 2.246 30 40 AEEB Cc1cccc(C#C[C@H](C)O)c1C 95632031 NNGSIGOJMRZBDV-JTQLQIEISA-N 174.243 2.036 30 40 AEEB Cc1ccc(C#CC[C@@H](C)O)cc1F 95633723 LRTXRMGASAJCBF-SNVBAGLBSA-N 192.233 2.257 30 40 AEEB O/N=C1/CCCC[C@@H]1N1CCCCC1 100932015 OVRKNDGARGSJIO-NIANNCQZSA-N 196.294 2.245 30 40 AEEB C=C(C)CN[C@@H](C)c1cccnc1 49900330 KDSKQQKHDHNINH-JTQLQIEISA-N 176.263 2.308 30 40 AEEB Cc1ccc(C#CCCO)cc1Cl 95631626 OIQWHODXDCCFIO-UHFFFAOYSA-N 194.661 2.382 30 40 AEEB [N-]=[N+]=Nc1ccc(C(=O)O)cc1O 225769816 PWVSYEZXSWNJQK-UHFFFAOYSA-N 179.135 2.032 30 40 AEEB Cc1c(Cl)cc(C#N)cc1[N+](=O)[O-] 26508332 NDNVEBIRQXLAKR-UHFFFAOYSA-N 196.593 2.428 30 40 AEEB C=C(Br)CN(CC)CC 31719758 TZLOLWXQQZQNPV-UHFFFAOYSA-N 192.100 2.237 30 40 AEEB C[C@@H]1CCCC[C@H]1C#N 37245593 BHPVHUWELLQKHU-SFYZADRCSA-N 123.199 2.336 30 40 AEEB in-vitro CCCCSCCS 5259980 VCHWFAUDBGLXCJ-UHFFFAOYSA-N 150.312 2.450 30 40 AEEB CC(=O)C1(C#N)CCCCC1 39069532 VUEOHKDCADKHJQ-UHFFFAOYSA-N 151.209 2.049 30 40 AEEB C=C1[C@@H](CO)C[C@@H]2C[C@@H]1C2(C)C 100646427 BRKWYNDRBKKQSK-BBBLOLIVSA-N 166.264 2.217 30 40 AEEB N#CCCC[C@H]1CCCC(=O)C1 2514092 LBNXUJAXQZAJIU-VIFPVBQESA-N 165.236 2.440 30 40 AEEB CCOc1ccc(C#N)c(OCC)c1 36181048 HPTZMIWLWVOVQO-UHFFFAOYSA-N 191.230 2.356 30 40 AEEB CC[C@@H]1CCC[C@@H](C=O)C1 70566410 QQEDUHVMCXRENM-RKDXNWHRSA-N 140.226 2.402 30 40 AEEB in-vitro O/N=C/c1ccc(Cl)c(F)c1 2512520 OMBFOEPKXLLRRV-ONNFQVAWSA-N 173.574 2.287 30 40 AEEB CCC/N=C/c1ccc(O)cc1 13123005 ZGWLQZGCQPBEIZ-DHZHZOJOSA-N 163.220 2.221 30 40 AEEB O=C[C@H]1CC[C@H]1c1ccccc1 39060539 PSDJDWYRXCICBF-MNOVXSKESA-N 160.216 2.379 30 40 AEEB Cc1ccc(C)c(/C=N/O)c1 2529983 CYXCYDJPJFMZOD-UXBLZVDNSA-N 149.193 2.112 30 40 AEEB CC(C)[C@H]1C=CC(=O)CC1 5761194 AANMVENRNJYEMK-QMMMGPOBSA-N 138.210 2.178 30 40 AEEB endogenous,in-man CN1/C(=N\O)c2cccc3cccc1c23 13116378 UJHGVKSRLMQLBM-SEYXRHQNSA-N 198.225 2.425 30 40 AEEB C=C/C=N\Nc1ccccc1 17324211 MTZCUZLIGJOYHD-NTMALXAHSA-N 146.193 2.270 30 40 AEEB Cc1cc(F)ccc1C#CCN(C)C 95632313 ZXFQIOSQGQHWTI-UHFFFAOYSA-N 191.249 2.047 30 40 AEEB COc1ccc(C#N)cc1C1CC1 118417494 BQPUHKDVGUCCHW-UHFFFAOYSA-N 173.215 2.444 30 40 AEEB O/N=C1\CC[C@H]2CCC[C@@H]1C2 4482670 JQFMMZYYTWZDBQ-GAKMQHSGSA-N 153.225 2.417 30 40 AEEB CC[C@H](C)NCc1ccc(C#N)cc1 19882292 OARILEGRGVHKAB-JTQLQIEISA-N 188.274 2.446 30 40 AEEB N#Cc1cccc(N)c1C(F)(F)F 59679264 RVWQGXQVEHFTCZ-UHFFFAOYSA-N 186.136 2.159 30 40 AEEB CC(=O)/C=C/c1ccsc1 70586448 YACKFMFVJXFZHO-NSCUHMNNSA-N 152.218 2.350 30 40 AEEB C=C/C=C/CC=C 1601389 CXHZYOISZDAYCU-FNORWQNLSA-N 94.157 2.305 30 40 AEEB O/N=C1\C[C@H]2c3ccccc3C[C@@H]12 4811843 MLNPPBWZIDDDGN-XXQWGACESA-N 173.215 2.176 30 40 AEEB CCCCNC(C)(C)CS 5007998 BNVIBOGTPPAIRK-UHFFFAOYSA-N 161.314 2.085 30 40 AEEB C1=C[C@@H]2/C(=N\Nc3ccccn3)C[C@H]2C1 5691520 QLYRHLUFCDPQRB-XTOPUIKQSA-N 199.257 2.446 30 40 AEEB CC[C@H](CC#N)n1cc(Cl)cn1 12395785 DGDXVLPJSVNLHG-MRVPVSSYSA-N 183.642 2.401 30 40 AEEB C=CC[C@H]1CCC/C1=N/O 16952629 SHMBUQUHJIWWCQ-RDONPILCSA-N 139.198 2.193 30 40 AEEB C=CCN(CC=C)C[C@@H](N)CC(C)C 20071242 CQRYDOWCLNZNCR-LBPRGKRZSA-N 196.338 2.034 30 40 AEEB CC(C)c1ccc([C@@H](N)C#N)cc1 20174332 WMUDOIIBIKTMQE-NSHDSACASA-N 174.247 2.333 30 40 AEEB C#C[C@H](O)c1ccccc1Cl 21998447 MUENINFVGCDNTE-VIFPVBQESA-N 166.607 2.007 30 40 AEEB N#Cc1cc(F)ccc1OC(F)F 38529963 UTZWKIRYUNRDTJ-UHFFFAOYSA-N 187.120 2.299 30 40 AEEB in-vitro Cc1ccc(C#CCN(C)C)cc1F 95633707 BGZZAFUOJPSJMG-UHFFFAOYSA-N 191.249 2.047 30 40 AEEB C=CC[C@@H](O)c1ccccc1[N+](=O)[O-] 138029246 LPHRMSHWMNZFQZ-SNVBAGLBSA-N 193.202 2.204 30 40 AEEB Cc1ccc(C)c([C@H](S)C(=O)O)c1 8581321 XYOSGYCYXVLMIS-VIFPVBQESA-N 196.271 2.359 30 40 AEEB C#CC(C)(C)N(C)C(C)(C)C 31517377 PAVORIOUUILGMQ-UHFFFAOYSA-N 153.269 2.129 30 40 AEEB in-man C[C@H](NC1CC1)c1cccc(C#N)c1 37183854 JKLZRPZTJAVUGP-VIFPVBQESA-N 186.258 2.371 30 40 AEEB COc1ccc([C@@H](C#N)CC#N)cc1 41203457 XPTLSCGZXDNFKH-SNVBAGLBSA-N 186.214 2.216 30 40 AEEB C=CCc1cccc(F)c1C#N 43208816 UBDOHXJIYNYLSP-UHFFFAOYSA-N 161.179 2.426 30 40 AEEB Cc1ccc([C@H](C#N)N(C)C)cc1F 82503771 DUBXVCDQDBGQOC-NSHDSACASA-N 192.237 2.260 30 40 AEEB C[C@]12CC[C@@H](CC1=O)[C@@]2(C)CC#N 100835276 UVEPRMFVWGJPFS-GDPRMGEGSA-N 177.247 2.295 30 40 AEEB C/C(=N\O)c1ccc(Cl)c(N)c1 159831 FKXPQQKYWYLPDV-VZUCSPMQSA-N 184.626 2.120 30 40 AEEB Cc1ccc(C)c(C#CC(C)(C)O)c1 95633544 VKSIYCOVRBWUOS-UHFFFAOYSA-N 188.270 2.426 30 40 AEEB Cc1ccc(C2=NO[C@@H](C#N)C2)cc1 217835822 FWIJFFSEHOMBOJ-SNVBAGLBSA-N 186.214 2.012 30 40 AEEB N#CCCCC(=O)c1cccc(C#N)c1 2378535 YNEOODHLLFNBGN-UHFFFAOYSA-N 198.225 2.435 30 40 AEEB C=C(C)[C@H]1Cc2ncnc(C)c2C1 4027223 CVGMHBIZJRQQCE-SECBINFHSA-N 174.247 2.076 30 40 AEEB biogenic SCCCCN1CCCCC1 4775728 FQATVACSCGMJHK-UHFFFAOYSA-N 173.325 2.182 30 40 AEEB CC[C@@H](C#N)[C@@H](O)c1cccs1 85885472 XKOOCBPICNCPCS-IONNQARKSA-N 181.260 2.331 30 40 AEEB in-vitro Cc1c(C#N)cc(C=O)n1C(C)C 225300821 DBGCGJNMDFOWSN-UHFFFAOYSA-N 176.219 2.062 30 40 AEEB N#C/N=C/Nc1cccc(Cl)c1 238609464 OVNOATGJWFURFJ-UHFFFAOYSA-N 179.610 2.261 30 40 AEEB C=C1C[C@H]2CC[C@@H]1C2 1578860 AJQVASAUQUTVJK-HTQZYQBOSA-N 108.184 2.363 30 40 AEEB C#CCOC(=O)Nc1ccc(C)cc1 1697121 ORRPYYREPDPJNU-UHFFFAOYSA-N 189.214 2.177 30 40 AEEB CCc1ccc2oc(=O)c(C#N)cc2c1 20389867 UMNYNHHXCAKIJO-UHFFFAOYSA-N 199.209 2.227 30 40 AEEB C=CCn1c(=N)sc2ccccc21 34374477 QZGZUUAAOWHRSJ-UHFFFAOYSA-N 190.271 2.368 30 40 AEEB N#Cc1ccc(-c2ccccc2N)o1 45920984 RQZSBCZFUZVOFM-UHFFFAOYSA-N 184.198 2.400 30 40 AEEB COc1ccc(CCS)cc1F 58520480 XSWUHZCVKGDGFL-UHFFFAOYSA-N 186.251 2.307 30 40 AEEB CC(C)(C#N)c1ccc(CN)cc1F 113538098 YGWFEHPKZPCPOO-UHFFFAOYSA-N 192.237 2.086 30 40 AEEB CCC(O)(C#CC(F)(F)F)CC 2526223 LCUGCANDXKFGRP-UHFFFAOYSA-N 180.169 2.103 30 40 AEEB CC(=O)N(O)c1ccc(Cl)cc1 1570403 CDIAYJXLIMKAJJ-UHFFFAOYSA-N 185.610 2.082 30 40 AEEB C=CCN1CCNc2ccccc21 8699828 SLBIJNJCSFWVAO-UHFFFAOYSA-N 174.247 2.105 30 40 AEEB Cc1ccsc1C(=O)CC#N 19433824 ADWQCCUVFYGEJW-UHFFFAOYSA-N 165.217 2.153 30 40 AEEB in-vitro C#CC12CC(C(F)(F)F)(C1)C2 407985678 IANCWMHZPDCENN-UHFFFAOYSA-N 160.138 2.352 30 40 AEEB O=C[C@H]1CCCc2ccccc21 6576102 ZXDOJLXKYNWBMK-SNVBAGLBSA-N 160.216 2.305 30 40 AEEB in-vitro CC(=O)Nc1cc(Cl)ccc1C#N 13998715 GJEKRXAORNICSS-UHFFFAOYSA-N 194.621 2.170 30 40 AEEB COc1cc(Cl)c(OC)c(C#N)c1 57339985 FNFJBNPSKMJSPC-UHFFFAOYSA-N 197.621 2.229 30 40 AEEB N#Cc1ccc2c(c1)[C@H]1C[C@@H]3[C@@H]2[C@@]13C#N 101003269 DOUYHVRLJRNOMQ-LPWJVIDDSA-N 192.221 2.283 30 40 AEEB C=CCN(CC=C)C(=N)OCCCC 17289718 RKUSFMSITVPWSQ-UHFFFAOYSA-N 196.294 2.412 30 40 AEEB CSCC(=O)c1ccc(C#N)cc1 38064050 PIHKUJMFTKXWPK-UHFFFAOYSA-N 191.255 2.104 30 40 AEEB Cc1nc(Cl)c(C#N)c2c1CCC2 62720742 FNYREOBQIWABSV-UHFFFAOYSA-N 192.649 2.404 30 40 AEEB C=CCC12CCN(CC1)CC2 68604094 XDVJCZAIBLELFG-UHFFFAOYSA-N 151.253 2.048 30 40 AEEB C[C@H](O)C#Cc1ccc(Cl)c(F)c1 95633373 PQQIIUSZIPKYPF-ZETCQYMHSA-N 198.624 2.211 30 40 AEEB CC12CC(=NO)CC1(C)CC(=NO)C2 4648863 OTXKECAKNAEOAY-UHFFFAOYSA-N 196.250 2.247 30 40 AEEB C=C[C@@H]1CCC[C@@H]1CC(=O)O 5377591 DHSDKSDGRKEGOK-HTQZYQBOSA-N 154.209 2.063 30 40 AEEB c1ccc(CC[C@@H]2CO2)cc1 6096226 JVGAGAVQROERFI-SNVBAGLBSA-N 148.205 2.018 30 40 AEEB in-vitro CC(=O)/C=C\[C@@H]1C[C@H]2C=C[C@H]1C2 100221462 PJNSTJMFXBGTIM-DZFHQKSASA-N 162.232 2.344 30 40 AEEB Cc1cc(C)c(C(=O)CC=O)c(C)c1 101838575 IJXFPVFVAWJGQS-UHFFFAOYSA-N 190.242 2.384 30 40 AEEB O=C1C2=C(CCC2)[C@@H]2CCC[C@@H]12 1570789 MHJHXQGYYHAJSC-IONNQARKSA-N 162.232 2.466 30 40 AEEB N#C[C@H]1C[C@@H]2C=C[C@H]1CC2 4802161 WFLYMJQGWKVLTO-HRDYMLBCSA-N 133.194 2.112 30 40 AEEB CC[C@H](C)CCC(=O)[C@H](C)C=O 31623523 ZGCCPXGSXBQODM-DTWKUNHWSA-N 170.252 2.217 30 40 AEEB CCC[C@H](CC=O)SC 33506403 VIVJHDGDCOQORO-SSDOTTSWSA-N 146.255 2.107 30 40 AEEB endogenous,in-man O/N=C1/C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 103993510 ZOQDYKIXVHGLTC-DPOOQLNCSA-N 165.236 2.273 30 40 AEEB C=C(C)COc1ccc2c(c1)OCO2 1652134 UBLLPSWTSHORBN-UHFFFAOYSA-N 192.214 2.370 30 40 AEEB C=CC[C@H](O)c1cccc([N+](=O)[O-])c1 21997061 JZWXJOKYHHHXBB-JTQLQIEISA-N 193.202 2.204 30 40 AEEB Cc1ccc(C)c([C@H]2CO2)c1 22217956 NAKKTRTYSFKBMC-SNVBAGLBSA-N 148.205 2.375 30 40 AEEB in-vitro CC[C@@](C)(O)C#Cc1ccc(F)cc1 95632474 IHKMJBJDTXVRLU-GFCCVEGCSA-N 192.233 2.338 30 40 AEEB C=CCC(=O)OC[C@H]1C[C@H]2C=C[C@H]1C2 104367391 URKNPRYVBZUDLQ-GARJFASQSA-N 192.258 2.318 30 40 AEEB C=CC[C@H](C)C(=O)CC 5818640 AOXNCUPDNCMHRX-ZETCQYMHSA-N 126.199 2.178 30 40 AEEB O=CC1CCN(C2CCCCC2)CC1 54239094 SKNCZSLUMPPXOL-UHFFFAOYSA-N 195.306 2.230 30 40 AEEB O=CCCCc1ccccc1F 70738869 HSBGTPQYNCFXGT-UHFFFAOYSA-N 166.195 2.347 30 40 AEEB N#CCCCCCCCCO 98174982 GSZDOEWEQGLJSN-UHFFFAOYSA-N 155.241 2.233 30 40 AEEB CC(C)O[C@](C)(C#N)C1CC1 252497468 QITRFHHQWVGBFP-SECBINFHSA-N 153.225 2.104 30 40 AEEB C#CC[N+]1(C)[C@@H](C)CCC[C@H]1C 12407455 NYBWTPILEWSXCR-FOSCPWQOSA-N 166.288 2.027 30 40 AEEB C=CC[C@@H](O)c1ccc(N(C)C)cc1 83141905 VEEHFQUNHYSWHV-GFCCVEGCSA-N 191.274 2.362 30 40 AEEB C=C(Br)C1CC1 137996236 QMOJJUDKSYXHAH-UHFFFAOYSA-N 147.015 2.305 30 40 AEEB C=CCOCCN(C(C)C)C(C)C 1604116 WMMCOEXKUQJGCR-UHFFFAOYSA-N 185.311 2.308 30 40 AEEB C=C(C)COCC(=C)C 2563336 XMHDLKFMJMNOAX-UHFFFAOYSA-N 126.199 2.155 30 40 AEEB CC(C)CC(=O)/C(CC(C)C)=N/O 17419486 MEOXVARGAOWMAB-PKNBQFBNSA-N 185.267 2.478 30 40 AEEB NC1=CC(=O)C[C@H](c2cccs2)C1 22126789 CSHYOFNJJCIXHS-SSDOTTSWSA-N 193.271 2.037 30 40 AEEB C[C@H](S)c1ccccn1 26515326 DXBJXKJWSYXGLZ-LURJTMIESA-N 139.223 2.072 30 40 AEEB C[C@@H](C=O)c1cc(F)cc(F)c1 87283441 RZXRHWAUZZGTEO-LURJTMIESA-N 170.158 2.267 30 40 AEEB in-vitro CC(C)CC1(C=O)CCC1 96509261 ZJWVLZDKQXROKL-UHFFFAOYSA-N 140.226 2.402 30 40 AEEB N#Cc1cccc2c1[C@@H]1C[C@@H]2CC1=O 101037312 YEHCZEYYZHCASJ-PSASIEDQSA-N 183.210 2.102 30 40 AEEB Cc1cc(C#N)cn1C(C)C 223749213 MBZVWMIREJOORQ-UHFFFAOYSA-N 148.209 2.249 30 40 AEEB N#Cc1cc2nccc(Cl)c2[nH]1 260339413 GIAGXHXRIZJNFI-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB c1ccc(COCCC[C@@H]2CO2)cc1 36438413 RXTUBUKGYMZYPJ-GFCCVEGCSA-N 192.258 2.382 30 40 AEEB N#Cc1cccc([C@@H]2CCCCN2)c1 44135446 DMMYJVIPLWHERZ-LBPRGKRZSA-N 186.258 2.373 30 40 AEEB Cc1ccc(C#CC(=O)O)cc1Cl 70835782 VPCMDXVLYFQBAL-UHFFFAOYSA-N 194.617 2.085 30 40 AEEB COc1c(C#N)oc2ccccc12 75563294 XBDZBBPLAYCOTH-UHFFFAOYSA-N 173.171 2.313 30 40 AEEB in-vitro CC1(C)O[C@@]1(C#N)c1ccccc1 1589682 QYZLROUWJUJIEL-NSHDSACASA-N 173.215 2.214 30 40 AEEB C/C=C(/C)[C@@](C#N)(CC)C(=O)OCC 16929442 UCNZTPZUXJTJOF-GWZUUTHWSA-N 195.262 2.436 30 40 AEEB O=C1C=C(Br)CCC1 26895294 BVSMYYHGYVHWCD-UHFFFAOYSA-N 175.025 2.018 30 40 AEEB Cc1sc(C)c(C#N)c1C#N 33947361 RVCYVPSXKDIDGJ-UHFFFAOYSA-N 162.217 2.108 30 40 AEEB COc1ccc2c(C#N)cn(C)c2c1 82588119 BYKRGNYHZUHTPE-UHFFFAOYSA-N 186.214 2.059 30 40 AEEB C#CCNC[C@H]1C[C@H]1c1ccccc1 85395264 NLGGCNXUESMNGL-OLZOCXBDSA-N 185.270 2.013 30 40 AEEB N#C[C@@H]1C[C@H]2C=C[C@H]1CC2 105049690 WFLYMJQGWKVLTO-CIUDSAMLSA-N 133.194 2.112 30 40 AEEB Cc1cccc(C(=O)/C=C/N(C)C)c1 2534784 VPERRSAVTDIPOP-BQYQJAHWSA-N 189.258 2.253 30 40 AEEB C=CC[C@H]1CCCCC12OCCO2 5426724 KBNVAWNWSOZSIB-JTQLQIEISA-N 182.263 2.496 30 40 AEEB C=CC[C@@H](O)c1cccc(OC)c1 22003242 XTHDDCLRIRAFLX-LLVKDONJSA-N 178.231 2.305 30 40 AEEB O/N=C\c1ccc(Cl)cc1 95644705 QKWBTCRVPQHOMT-UITAMQMPSA-N 155.584 2.148 30 40 AEEB COc1cc(CC#N)c(F)c(F)c1C 98211538 BPHIYSLMCJIMSJ-UHFFFAOYSA-N 197.184 2.348 30 40 AEEB N#Cc1nc2cc(Cl)ccc2o1 83273016 PNCPFMQXBPUCMF-UHFFFAOYSA-N 178.578 2.353 30 40 AEEB CCCn1c(C#N)ccc1CC 226021877 IYFKELPGLLYTDU-UHFFFAOYSA-N 162.236 2.332 30 40 AEEB N#CCc1cccc2[nH]cc(CC#N)c12 338383 DYYFWZRCEFOJBC-UHFFFAOYSA-N 195.225 2.300 30 40 AEEB biogenic,in-vitro N#CC(C#N)c1cnc2ccccc2c1 44197573 PDIXYIJUISURBN-UHFFFAOYSA-N 193.209 2.366 30 40 AEEB Cc1ccc(C#CC[C@@H](C)O)c(C)c1 95633536 GRPNXOGCWHVJLU-GFCCVEGCSA-N 188.270 2.426 30 40 AEEB C/C(=C\C(=O)C(F)(F)F)NC(C)C 100112625 BKNFRFGKUBBQME-GQCTYLIASA-N 195.184 2.020 30 40 AEEB C[C@H](F)COc1cccc(C#N)c1 212795682 XQNQQGWROZSWAG-QMMMGPOBSA-N 179.194 2.295 30 40 AEEB O=CCC1CC2(CCC2)C1 307244755 LRBXLEVPRBQWEY-UHFFFAOYSA-N 138.210 2.156 30 40 AEEB C#C[C@@]1(O)C[C@H](C(C)C)CC[C@H]1C 12243713 UNRBJPBPUKHWSA-IJLUTSLNSA-N 180.291 2.443 30 40 AEEB N#Cc1ccc(-c2ncccn2)cc1 12370552 WGCKVXHOTDDNOA-UHFFFAOYSA-N 181.198 2.015 30 40 AEEB O/N=C1/C[C@@H]2CCCC[C@@H]2C/C1=N\O 17966916 RCHRHPOKTAVMAL-YROMRIGISA-N 196.250 2.247 30 40 AEEB CC[C@H]1CC(=O)C=C(C)C1 34593083 XULZXXRNQOYNIW-MRVPVSSYSA-N 138.210 2.322 30 40 AEEB C[C@@H](C#N)C(=O)c1ccsc1 34975795 XEMNBVRYBCEAHU-LURJTMIESA-N 165.217 2.090 30 40 AEEB N#C[C@H]1CCCSCC1 84233178 ZHNHBTZBQPAFDI-ZETCQYMHSA-N 141.239 2.043 30 40 AEEB Cc1cc(Cl)cc(/C=N/O)c1O 216770761 QEUOOSBQHCPQBN-ONNFQVAWSA-N 185.610 2.162 30 40 AEEB N#CCc1cccc2[nH]ccc12 15423631 GRDGWHIQADJRCG-UHFFFAOYSA-N 156.188 2.234 30 40 AEEB in-vitro N#CCc1cccc(C(F)(F)F)n1 44368466 GGFKLGNJHDHBMS-UHFFFAOYSA-N 186.136 2.166 30 40 AEEB C=C(C)CN(CC)C(=O)c1ccco1 58312319 UZPPAXXHHYCMKC-UHFFFAOYSA-N 193.246 2.318 30 40 AEEB C=C1C(=O)OC[C@]2(C)CCCC[C@@H]12 1759536 LUEGGDGWTLYWGD-ONGXEEELSA-N 180.247 2.296 30 40 AEEB CC1(C)CC(=O)C[C@](C)(C#N)C1 2388309 JJDFVIDVSCYKDS-JTQLQIEISA-N 165.236 2.295 30 40 AEEB in-vitro CCOc1ccc(NCCC#N)cc1 3148984 YVJDQKHVINLCOY-UHFFFAOYSA-N 190.246 2.411 30 40 AEEB C[C@]1(CC#N)[C@H]2CC[C@@]1(C)C(=O)C2 103319898 UVEPRMFVWGJPFS-LSJOCFKGSA-N 177.247 2.295 30 40 AEEB CCSC[C@H](C#N)CCC#N 1719126 XDCBAOGWPSRJLH-QMMMGPOBSA-N 168.265 2.183 30 40 AEEB Cc1ccc2cc(C#N)c(=O)[nH]c2c1C 11956465 KTEKRQITMCZAMW-UHFFFAOYSA-N 198.225 2.017 30 40 AEEB CC(C)(C)[N+]([O-])=Cc1ccccc1 15781438 IYSYLWYGCWTJSG-UHFFFAOYSA-N 177.247 2.414 30 40 AEEB C#CCN[C@H]1CCCc2ccccc21 96300823 KAKOSJKZQFWHRT-ZDUSSCGKSA-N 185.270 2.287 30 40 AEEB in-vitro CC(C)(C)/[N+]([O-])=C\c1ccccc1 100027957 IYSYLWYGCWTJSG-FMIVXFBMSA-N 177.247 2.414 30 40 AEEB C#C[C@]1(O)C[C@@H](C(C)C)CC[C@@H]1C 104185826 UNRBJPBPUKHWSA-SRVKXCTJSA-N 180.291 2.443 30 40 AEEB biogenic N#CCc1cccc(OC(F)F)c1 2560142 LBUREXPMNBZKFH-UHFFFAOYSA-N 183.157 2.354 30 40 AEEB CCCCCCCN1CCCNCC1 59088116 HGOXOBRAZUAPLN-UHFFFAOYSA-N 198.354 2.252 30 40 AEEB CC1(C)[C@H](C#N)CC[C@@]1(C)C(=O)O 11804076 MPVYPDDIWQUOEU-XVKPBYJWSA-N 181.235 2.037 30 40 AEEB C#CCN[C@@H](C)c1ccccc1F 19875485 OFWBALWRFGSZAK-VIFPVBQESA-N 177.222 2.110 30 40 AEEB Cc1ccnc(Br)c1C#N 21982048 IUOLDVXLQXLZMZ-UHFFFAOYSA-N 197.035 2.024 30 40 AEEB Cc1cccc([C@H](C)OC[C@H]2CO2)c1 95096342 MBMXESSYPJEVFH-JQWIXIFHSA-N 192.258 2.471 30 40 AEEB O=C[C@@H]1CC[C@@H](C(F)(F)F)C1 108285792 ZGYDGJGKWNPOJB-PHDIDXHHSA-N 166.142 2.164 30 40 AEEB C/N=C(/C)c1cc(C)[nH]c1C 5037826 NWCDFWIWMBKTHF-YFHOEESVSA-N 150.225 2.070 30 40 AEEB O=C[C@@H]1CC[C@@H]1c1ccccc1 39060545 PSDJDWYRXCICBF-WDEREUQCSA-N 160.216 2.379 30 40 AEEB N#Cc1cccc2c1[C@@H]1C[C@H]2CC1=O 45028021 YEHCZEYYZHCASJ-WCBMZHEXSA-N 183.210 2.102 30 40 AEEB CCOc1cccc(C#N)c1OCC 147191475 QTYANWXTKAFKAW-UHFFFAOYSA-N 191.230 2.356 30 40 AEEB CC[C@H](C)n1c(C#N)cc(N)c1C 225852378 GHAQENNFJWDRMA-ZETCQYMHSA-N 177.251 2.221 30 40 AEEB CC1(C)CC[C@@H]2O[C@]2(C)[C@H]1C#N 307304527 HDBYFBMGSXQOOA-OYNCUSHFSA-N 165.236 2.104 30 40 AEEB in-vitro C#CCCOC(=O)Nc1ccccc1 1555676 KIXUFYDVTATWLD-UHFFFAOYSA-N 189.214 2.258 30 40 AEEB C=C(C(=O)OC)[C@@H]1C=CCCCC1 6379110 DRDDKLPBFUJHJK-SNVBAGLBSA-N 180.247 2.462 30 40 AEEB N#Cc1cccc(CN=[N+]=[N-])c1 42390345 UOGZFMFIYPOEQS-UHFFFAOYSA-N 158.164 2.369 30 40 AEEB in-vitro N#CCc1cnccc1C(F)(F)F 63772309 DWVZDCREWZARJT-UHFFFAOYSA-N 186.136 2.166 30 40 AEEB CC(C)c1ccnc(S)c1C#N 96529791 GTAGOUOFKOJGDO-UHFFFAOYSA-N 178.260 2.365 30 40 AEEB C=CCOc1ccccc1C#N 5725856 MHKXBWWSBHEAKU-UHFFFAOYSA-N 159.188 2.123 30 40 AEEB C=CCc1ccccc1N(C)C 34129102 AMVODJHPDRXHEK-UHFFFAOYSA-N 161.248 2.481 30 40 AEEB C[C@@H](S)c1ccncc1 34163202 GIPPXXPTVWLFAO-ZCFIWIBFSA-N 139.223 2.072 30 40 AEEB Cc1cc(F)ccc1OCC#N 95734114 ZUCLWMWKVDDROM-UHFFFAOYSA-N 165.167 2.037 30 40 AEEB Cc1ccc(C)c(OC[C@@H]2CO2)c1C 4199995 GRDGVKZFGLIZHQ-NSHDSACASA-N 192.258 2.389 30 40 AEEB in-vitro Cc1cc2cc(C#N)ccc2[nH]1 15205532 PVKJYCITKPSXJJ-UHFFFAOYSA-N 156.188 2.348 30 40 AEEB CCN(CC)c1ccc(C=NO)cc1 254531963 DHNWBEYWLRLFHM-UHFFFAOYSA-N 192.262 2.341 30 40 AEEB C(CCC[C@@H]1CO1)CC[C@@H]1CO1 1669436 CFHWRTNORXTUDE-NXEZZACHSA-N 170.252 2.125 30 40 AEEB CC(C)NCc1cccc(C#N)c1 5962952 CMQLCPBTRMQLEP-UHFFFAOYSA-N 174.247 2.056 30 40 AEEB O=C[C@H](c1ccccc1)C1CC1 41167565 OTUUNQCLWRFRSL-LLVKDONJSA-N 160.216 2.379 30 40 AEEB O=CCc1cc(F)ccc1Cl 43875604 LQFUQHXZMCTNCP-UHFFFAOYSA-N 172.586 2.221 30 40 AEEB N#Cc1ccc(OCCCF)cc1 72265877 OGBKHGRISGUFEL-UHFFFAOYSA-N 179.194 2.297 30 40 AEEB Cc1ccc2nccc(C#N)c2c1 83270728 IDEOJNSHNFMCNV-UHFFFAOYSA-N 168.199 2.415 30 40 AEEB CC/C=N\c1ccccc1CO 104109360 TVQDRDHSNQWNGI-XFFZJAGNSA-N 163.220 2.291 30 40 AEEB C=CCc1ccccc1OC(C)=O 1670015 LRUIUFBTAZTATM-UHFFFAOYSA-N 176.215 2.340 30 40 AEEB N#CCc1cc(F)c(F)c(F)c1 2575057 TVSLNRQODQRVJZ-UHFFFAOYSA-N 171.121 2.170 30 40 AEEB N#Cc1c[nH]cc1-c1ccco1 72207398 PCSSEKLBJMNGMU-UHFFFAOYSA-N 158.160 2.146 30 40 AEEB C[C@@H]1CC(=O)C(CCC#N)=C(O)C1 104186634 HJIJNFVMMKRJOQ-ZETCQYMHSA-N 179.219 2.101 30 40 AEEB CCCCn1c(C#N)cc(N)c1C 225851849 HPRCLNUKOUJTBF-UHFFFAOYSA-N 177.251 2.051 30 40 AEEB N#C/N=C/Nc1ccccc1Cl 238500342 DGNXTPFWLODUHR-UHFFFAOYSA-N 179.610 2.261 30 40 AEEB C=C1CCC(NC(=O)C2CCC2)CC1 618254331 WUWBNNOEXCDKOF-UHFFFAOYSA-N 193.290 2.402 30 40 AEEB Cc1nc(C)c(CC#N)c(C)c1CC#N 14983694 RGSZCBDBOJHCKA-UHFFFAOYSA-N 199.257 2.139 30 40 AEEB N#CCCOc1cc(F)ccc1F 70819967 HPHIAWWKSWVXJT-UHFFFAOYSA-N 183.157 2.257 30 40 AEEB O/N=C1\C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 103993498 ZOQDYKIXVHGLTC-JEKDHRDHSA-N 165.236 2.273 30 40 AEEB O=CC1C[C@H]2CCCC[C@@H]2C1 219216818 XTLZBRIOSIPNPP-NXEZZACHSA-N 152.237 2.402 30 40 AEEB CC[C@@H]1CCC[C@H](C=O)C1 70566408 QQEDUHVMCXRENM-BDAKNGLRSA-N 140.226 2.402 30 40 AEEB in-vitro C/C(=C/C(=O)C1CC1)C1CC1 5843092 ZKHBGDROTQQDIO-SREVYHEPSA-N 150.221 2.322 30 40 AEEB CC(C)Oc1ccc(Cl)c(C#N)n1 39947454 LYVOEOXDHVQNPV-UHFFFAOYSA-N 196.637 2.394 30 40 AEEB in-vitro COc1cc(CCS)cc(OC)c1 95740116 DQLMHKMPUODIFG-UHFFFAOYSA-N 198.287 2.176 30 40 AEEB N#Cc1c([N+](=O)[O-])ccc2ncccc12 199564925 ATYKUDBWSFQJLJ-UHFFFAOYSA-N 199.169 2.015 30 40 AEEB CCCc1c(N)cc(C#N)n1C(C)C 225851674 KANNEBYFKMJPCF-UHFFFAOYSA-N 191.278 2.475 30 40 AEEB N#Cc1nc(Cl)cc2cc[nH]c12 953069859 FDZAMUPZFAOGLG-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB Cc1ccc(/C=N/O)cc1C 2555756 FMMYWZFQQDNXGQ-UXBLZVDNSA-N 149.193 2.112 30 40 AEEB in-vitro C=CCc1cccc(F)c1O 39125518 ALQMRUZBCJQKGA-UHFFFAOYSA-N 152.168 2.260 30 40 AEEB in-vitro N#Cc1cc(Oc2cccnc2)ccn1 61815394 HNSLYXPXSBRDTA-UHFFFAOYSA-N 197.197 2.141 30 40 AEEB N#CCCc1cnoc1C(F)(F)F 4198783 WRZNAWMOOFEHDJ-UHFFFAOYSA-N 190.124 2.150 30 40 AEEB O/N=C\c1ccnc2ccccc12 5329689 ALQUTEKNDPODSS-GHXNOFRVSA-N 172.187 2.043 30 40 AEEB C=CCC[C@@H](O)c1ccccn1 22015481 IUQLJSXDXHRIQO-SNVBAGLBSA-N 163.220 2.081 30 40 AEEB CCCN1c2ccccc2C[C@@H]1C=O 217552960 SMRPRMBPNUAZGI-LLVKDONJSA-N 189.258 2.027 30 40 AEEB N#Cc1cc(C=O)cn1-c1ccccc1 223753269 IDIFEPFDMJLLQW-UHFFFAOYSA-N 196.209 2.161 30 40 AEEB N#Cc1cc(F)c2cc[nH]c2c1 238578400 KLLAVZMEJSBFDL-UHFFFAOYSA-N 160.151 2.179 30 40 AEEB CC(C)=CC(=O)CC(C)(C)N1CC1 1667844 NJTORFHKAJIBAG-UHFFFAOYSA-N 181.279 2.006 30 40 AEEB C=CCNCc1ccc(N(C)C)cc1 6871503 CILDMWRQFVOAIK-UHFFFAOYSA-N 190.290 2.028 30 40 AEEB N#CCc1cc([N+](=O)[O-])ccc1Cl 63110817 WJBQLIYKDHDLGW-UHFFFAOYSA-N 196.593 2.314 30 40 AEEB CCCn1c(C(C)=O)cc(C#N)c1C 78404454 ZTIFGFUVTUFDNN-UHFFFAOYSA-N 190.246 2.281 30 40 AEEB Cc1cc(F)ccc1OCCC#N 95734117 IWZDCCBHBNZBPF-UHFFFAOYSA-N 179.194 2.427 30 40 AEEB N#Cc1c[nH]c2ccc(Cl)nc12 95919811 CVNLGLCYNMONKX-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB CCOC[C@@H](C#N)C1CCCC1 96526831 ZAQUUIKWIOGQCG-SNVBAGLBSA-N 167.252 2.353 30 40 AEEB C/C(=N\N(C)C)c1ccc(C)cc1 5124540 WFHJBOZHRSXKNY-ZRDIBKRKSA-N 176.263 2.281 30 40 AEEB N/C(=N\c1ccccc1)c1ccccn1 6578394 CGJZRCVTGPYFOW-UHFFFAOYSA-N 197.241 2.119 30 40 AEEB COc1ccc2c(c1)CCC[C@H]1O[C@H]21 19796289 LZFXIPBZDUSMBH-VXGBXAGGSA-N 190.242 2.471 30 40 AEEB O/N=C1/CCc2cc3c(cc21)CCC3 101168415 WWSUHMFQLNZTPL-SEYXRHQNSA-N 187.242 2.300 30 40 AEEB C[C@@H]1Cc2c(C#N)ccc(F)c2O1 616567706 WLKZBNYDFARSIH-ZCFIWIBFSA-N 177.178 2.021 30 40 AEEB Cc1ccc(OCC#N)cc1C 11834369 IVGLPTBKWILATO-UHFFFAOYSA-N 161.204 2.206 30 40 AEEB CCc1ccccc1CC#N 34469672 LLLAUEJCYCBLPM-UHFFFAOYSA-N 145.205 2.315 30 40 AEEB in-vitro CC(C)c1csc(CC#N)n1 34940824 OGKJUDCGLAXSJJ-UHFFFAOYSA-N 166.249 2.333 30 40 AEEB in-vitro N#CC1(c2cccs2)CCOCC1 52901745 HLEJVYBEURUTQJ-UHFFFAOYSA-N 193.271 2.320 30 40 AEEB Cc1ccc(C)c(-n2cnc(C#N)c2)c1 217746497 VPJRQRHYLMGAMV-UHFFFAOYSA-N 197.241 2.361 30 40 AEEB N#CC(C#N)N=Nc1ccccc1 256081329 KLMBASWITNCMTF-UHFFFAOYSA-N 170.175 2.186 30 40 AEEB CCC(=O)c1ccc(C#N)cc1 34448616 ICQBABYHFYWPRD-UHFFFAOYSA-N 159.188 2.151 30 40 AEEB N#Cc1ccc(N=O)c(N=O)c1 40566711 LADGBQYIOVAFJN-UHFFFAOYSA-N 161.120 2.354 30 40 AEEB ON=C(c1ccco1)C(F)(F)F 307896496 QVQLJOCUHRMGAE-UHFFFAOYSA-N 179.097 2.020 30 40 AEEB C=C(C)[C@H](CC#N)CCC(C)=O 2516880 DTWKKDUYCIPQFZ-JTQLQIEISA-N 165.236 2.462 30 40 AEEB Cc1ccccc1OCCC#N 3223892 QNJKMBLSQHRIRU-UHFFFAOYSA-N 161.204 2.288 30 40 AEEB C#Cc1cccc2[nH]ccc12 21020473 HGHQEOJJLFYMIV-UHFFFAOYSA-N 141.173 2.149 30 40 AEEB COc1cc(Cl)ccc1/C=N/O 72427634 XEBQIYNTXZCUCV-BJMVGYQFSA-N 185.610 2.157 30 40 AEEB CC(C)[C@H](C#N)NC(=O)OC(C)(C)C 5284985 HWOVCNHAYAEVSJ-QMMMGPOBSA-N 198.266 2.059 30 40 AEEB in-vitro C(=N/c1nncs1)\c1cccs1 12958579 BSFRTRDUHQZQOI-XBXARRHUSA-N 195.272 2.350 30 40 AEEB C#CCN[C@H](C)c1ccccc1F 19875484 OFWBALWRFGSZAK-SECBINFHSA-N 177.222 2.110 30 40 AEEB Cc1ccc2[nH]cc(C#N)c2c1 26895377 JIQYBYFWPOTTCP-UHFFFAOYSA-N 156.188 2.348 30 40 AEEB N#Cc1cccc2cc(N)ccc12 71256816 KRDRFUMDHDIGIC-UHFFFAOYSA-N 168.199 2.294 30 40 AEEB C#Cc1cc(C)c(C)s1 86014441 OXWCQTQEXFTXDS-UHFFFAOYSA-N 136.219 2.346 30 40 AEEB in-vitro Cc1cc(C)cc(/C=N\O)c1 100131467 IZVOVGWUSRNAMC-POHAHGRESA-N 149.193 2.112 30 40 AEEB N#Cc1ccc(-c2ccco2)o1 231418475 GUSSTPCYJAOVGO-UHFFFAOYSA-N 159.144 2.411 30 40 AEEB N#C[C@H]1CC2CCC1CC2 1684922 FNWILXGSWPUHIE-AMDVSUOASA-N 135.210 2.336 30 40 AEEB CC[C@]1(C)C[C@H](/C=N/O)CCO1 4811890 NZOIOLUZLZQUAZ-HYADTZSISA-N 171.240 2.042 30 40 AEEB N#Cc1ccc2c(c1)[C@H]1C[C@H]3[C@@H]2[C@]31C#N 44143922 DOUYHVRLJRNOMQ-XQHKEYJVSA-N 192.221 2.283 30 40 AEEB C=C(C)C/N=C\[C@@H]1CCC=CO1 104361577 SPZWPMIMBHOWKX-DFYQSJSGSA-N 165.236 2.326 30 40 AEEB CCCC(=O)Nc1sccc1C#N 2692900 IYUHAYXDBPHQCG-UHFFFAOYSA-N 194.259 2.358 30 40 AEEB C=CO/N=C(\C)c1ccco1 5621311 TVUXECYKLUVKBJ-VQHVLOKHSA-N 151.165 2.164 30 40 AEEB SCCCOc1ccccc1 19415498 MTLBDRAQIVKSNZ-UHFFFAOYSA-N 168.261 2.385 30 40 AEEB in-vitro C=C(C)CC[C@H](C)C(=O)O 60046668 GCVHNHQXAQISRR-ZETCQYMHSA-N 142.198 2.063 30 40 AEEB CCc1ccc([C@H](C#N)NC)cc1 19989180 ZWKNBJXAKSEIAA-NSHDSACASA-N 174.247 2.033 30 40 AEEB in-vitro C=CCc1c(OC)cccc1OC 33505777 FQXWJEKXPIMZAP-UHFFFAOYSA-N 178.231 2.432 30 40 AEEB CC(C)(C=O)C12CC(C1)C2 238155914 WWHUWFTUYDWMFA-UHFFFAOYSA-N 138.210 2.012 30 40 AEEB C#CC[C@](C)(O)c1ccc(F)cc1F 575447605 ASCHRJKBLUPGNX-NSHDSACASA-N 196.196 2.196 30 40 AEEB CC(=O)OC1=C(C)CC(C)(C)CC1=O 4705815 OLNFIEWAZMYSST-UHFFFAOYSA-N 196.246 2.213 30 40 AEEB C=C[C@@H](CC(=O)O)c1ccccc1 34499751 QENLDXDXWGMLMN-VIFPVBQESA-N 176.215 2.431 30 40 AEEB in-vitro N#C[C@H](C(=O)C1CC1)c1ccccc1 36930353 GCPGTXSZKXJMSM-NSHDSACASA-N 185.226 2.273 30 40 AEEB N#CCc1cccc2ccncc12 44369812 BSHFYVNXDVBXRP-UHFFFAOYSA-N 168.199 2.301 30 40 AEEB C#Cc1cccc(CC)c1 62605368 QJJMPZVSYKPHNV-UHFFFAOYSA-N 130.190 2.230 30 40 AEEB C=CCOc1cccc(NC)c1 145537337 LDPOWIOZNIZDGB-UHFFFAOYSA-N 163.220 2.293 30 40 AEEB C[Si](C)(C)C#CN1CCCCC1 169960726 RUFHHWKTMCISMH-UHFFFAOYSA-N 181.355 2.311 30 40 AEEB C/C=C/C(=O)c1cccc(OC)c1 42394494 SQSGFJSYSAHXJE-HWKANZROSA-N 176.215 2.454 30 40 AEEB C=CCOc1cccc(C)c1C(=O)O 72226035 HUQODTVFPONTSX-UHFFFAOYSA-N 192.214 2.258 30 40 AEEB Cc1ccccc1/N=C\N(C)C 104307490 VTJDEAHIKIEJET-FLIBITNWSA-N 162.236 2.216 30 40 AEEB C=C1[C@@H](CO)C[C@H]2C[C@H]1C2(C)C 226998686 BRKWYNDRBKKQSK-KXUCPTDWSA-N 166.264 2.217 30 40 AEEB C[C@H]1C[C@@H](C)N(C[C@@H]2CO2)C(C)(C)C1 4721720 JCYSWPYWUBPCJJ-HBNTYKKESA-N 197.322 2.284 30 40 AEEB CC#CC(=O)CCc1ccccc1 22065832 XRHXLHINNLXPNU-UHFFFAOYSA-N 172.227 2.212 30 40 AEEB in-vitro C=C(C)CNCc1ccc(OC)cc1 41582190 IWZNLDWWQPNGPE-UHFFFAOYSA-N 191.274 2.361 30 40 AEEB CC(=O)c1cccc(OCCC#N)c1 2028349 FSWPTJFGRWZRLW-UHFFFAOYSA-N 189.214 2.182 30 40 AEEB Cc1ccc(C)c(C#N)c1 2242669 OZOQTENKIVKILK-UHFFFAOYSA-N 131.178 2.175 30 40 AEEB in-vitro C=C(C)CNC(=O)OC(C)(C)C 39094348 KNDCLOGKZOTPEJ-UHFFFAOYSA-N 171.240 2.087 30 40 AEEB in-vitro Cc1ccc(C#N)n1-c1nccs1 223747332 HKWUWAIDFLXXCR-UHFFFAOYSA-N 189.243 2.114 30 40 AEEB O/N=C1/c2ccccc2-c2ncccc21 12410445 NWAOQEFDCMNPGW-OWBHPGMISA-N 196.209 2.289 30 40 AEEB CC(=O)C=C1CC(C)(C)NC(C)(C)C1 13382795 IIIRMHBNGRZGTN-UHFFFAOYSA-N 195.306 2.442 30 40 AEEB biogenic COc1c(C)c(F)cc(F)c1C#N 75629623 UWORAHPGJPDUEX-UHFFFAOYSA-N 183.157 2.154 30 40 AEEB C=C(C)Cc1ccco1 78675681 WPEKAXCBWQYAQJ-UHFFFAOYSA-N 122.167 2.398 30 40 AEEB NC(=S)/N=C/C=C/c1ccccc1 104390364 XYTYQYCZUSYNRD-HCFISPQYSA-N 190.271 2.014 30 40 AEEB N#C[C@@H]1CCC2(C1)SCCS2 217904545 UMMQJXHHZVOCBS-SSDOTTSWSA-N 185.317 2.486 30 40 AEEB COc1ccc(F)c(C2(C#N)CC2)c1 231408526 FUOKOMCEJFPWRA-UHFFFAOYSA-N 191.205 2.389 30 40 AEEB C=CCOc1ncnc2sccc12 307358443 YMOCEHRUBRYCHX-UHFFFAOYSA-N 192.243 2.256 30 40 AEEB CCCOc1ccccc1/C=N/O 13747750 RGCMZYMCFBSSIG-DHZHZOJOSA-N 179.219 2.284 30 40 AEEB C[C@@H](O)C#Cc1ccc(F)c(Cl)c1 95632866 SQSOVYICHBAYEX-SSDOTTSWSA-N 198.624 2.211 30 40 AEEB CC(C)(C)OC(=O)C1(C=O)CCCC1 107141310 NSPICERRKQVJIB-UHFFFAOYSA-N 198.262 2.087 30 40 AEEB COc1cc(C)c(CC#N)cc1OC 82530405 ZMGORDWGSBGHEQ-UHFFFAOYSA-N 191.230 2.078 30 40 AEEB COc1cc(N=[N+]=[N-])sc1C(=O)O 96511035 ZDRAFISWMBCQFF-UHFFFAOYSA-N 199.191 2.397 30 40 AEEB C[C@@H](C#N)CN(C)C(=O)OC(C)(C)C 42460366 MKVQVDKMCLEPPE-QMMMGPOBSA-N 198.266 2.013 30 40 AEEB in-vitro O=C(/C=C/O)c1ccc(F)cc1 100437918 BHXPSDMMPVAFIH-AATRIKPKSA-N 166.151 2.080 30 40 AEEB N#CC1(c2cccc(F)n2)CCC1 165956972 MCHGXLXKBRYWIV-UHFFFAOYSA-N 176.194 2.166 30 40 AEEB C[C@H]1C[C@@H]2C[C@H]1[C@@H](C#N)[C@@H]2C 3882237 MKFSLBADTQAFOB-CHHOWFRJSA-N 149.237 2.438 30 40 AEEB N#C[C@H](F)c1ccccc1 39612284 YNKQLRDKQOEOGC-QMMMGPOBSA-N 135.141 2.221 30 40 AEEB N#Cc1c[nH]c2cnc(Cl)cc12 66054840 QHNAHHLNFBWXLH-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB CC(=O)O[C@@]1(C#N)CC[C@@H]2CC[C@@H]1C2 100436607 WJESTEMTEBGBEU-HBNTYKKESA-N 193.246 2.022 30 40 AEEB CCCCc1ccc(C#N)[nH]1 226027219 SSGSAGMHWAPIFB-UHFFFAOYSA-N 148.209 2.229 30 40 AEEB CCCCCCCC(=N)N 2547508 DCSZNUYIFQSWQW-UHFFFAOYSA-N 142.246 2.283 30 40 AEEB O/N=C/c1sc(Cl)nc1Cl 100298794 JSJDEBDHPLBYEN-LREOWRDNSA-N 197.046 2.258 30 40 AEEB CC1(C)[C@@]2(CC#N)CC[C@@]1(C)[C@@H](O)C2 103611332 ZORZZHGXFWSKTD-ZMLRMANQSA-N 193.290 2.477 30 40 AEEB ON=Cc1sc(Cl)nc1Cl 252390668 JSJDEBDHPLBYEN-UHFFFAOYSA-N 197.046 2.258 30 40 AEEB CN(C)/C=C/C(=O)c1cccc(F)c1 143076 MJEQZIDZSNCFKG-VOTSOKGWSA-N 193.221 2.084 30 40 AEEB C#CC(F)(C(F)(F)F)C(F)(F)F 2530919 XVWWKXCMZXAERD-UHFFFAOYSA-N 194.049 2.453 30 40 AEEB in-vitro C=CCN(CC=C)[C@H](C)CC 2571932 WTKDVHRQGTXBDJ-SNVBAGLBSA-N 153.269 2.459 30 40 AEEB C#Cc1ccc(OC(C)C)cc1 58626266 HJEHMBCPVHLCOG-UHFFFAOYSA-N 160.216 2.455 30 40 AEEB in-vitro C#CCC1(C(=O)OC)CCCCC1 96034633 QOIMZQLVUPQSDT-UHFFFAOYSA-N 180.247 2.133 30 40 AEEB in-vitro CCCC[C@H](S)CS 5497135 FHNYITPJJXPJHV-LURJTMIESA-N 150.312 2.405 30 40 AEEB CN(C)/N=N/c1ccc(C#N)cc1 18119700 RBUDTHMFOGHSOD-VAWYXSNFSA-N 174.207 2.119 30 40 AEEB CC(C)(C=O)C(=O)c1ccccc1 75566468 RAKVKEWSBZRILU-UHFFFAOYSA-N 176.215 2.094 30 40 AEEB COc1cccc(CCC=O)c1Cl 199557386 VHSIOSRGRZHFGW-UHFFFAOYSA-N 198.649 2.480 30 40 AEEB Cc1nc(Cl)c(C#N)c(C)c1F 256049738 BFGFIDOBOVZZOB-UHFFFAOYSA-N 184.601 2.363 30 40 AEEB CCCCCC[n+]1cccc(C#N)c1 1723775 YINZHDIYQFSDMF-UHFFFAOYSA-N 189.282 2.426 30 40 AEEB CN(C)/C=N/c1cnc2ccccc2c1 18043519 VFHKKIHSLHSKEO-NTEUORMPSA-N 199.257 2.456 30 40 AEEB CC(C)CCCCC=O 5757935 LCEHKIHBHIJPCD-UHFFFAOYSA-N 128.215 2.402 30 40 AEEB biogenic,in-vitro C=C[C@H](C)[C@](C)(O)C(C)C 5761469 MXUVULIBGSLKGS-DTWKUNHWSA-N 142.242 2.216 30 40 AEEB N#Cc1ccc(O)c2ccccc12 71256637 WRCUUNRCGDNUQJ-UHFFFAOYSA-N 169.183 2.417 30 40 AEEB in-vitro O/N=C1\CCCc2ncc(Cl)cc21 85385196 BVUGZUJJKDYODR-FMIVXFBMSA-N 196.637 2.250 30 40 AEEB CN1CCC/C1=N/c1ccccc1C#N 100494694 ZWJUPCATLCSTCO-OWBHPGMISA-N 199.257 2.314 30 40 AEEB C[C@@]12CC[C@H](CC1=O)[C@@]2(C)CC#N 100835275 UVEPRMFVWGJPFS-FBIMIBRVSA-N 177.247 2.295 30 40 AEEB N#CCc1ccc(Cl)c(C(=O)O)c1 115645140 LZFDWEZPOAIFCG-UHFFFAOYSA-N 195.605 2.104 30 40 AEEB C(=N/N=C/c1ccco1)\c1ccco1 1683158 BLMWHISHMGJKFX-MKICQXMISA-N 188.186 2.326 30 40 AEEB CCOCc1ccccc1C#N 19425028 XXGWYFKOORDYAD-UHFFFAOYSA-N 161.204 2.095 30 40 AEEB in-vitro COCc1ccc(CCS)cc1 95740220 WUFHMCLRAAZQFC-UHFFFAOYSA-N 182.288 2.305 30 40 AEEB C/C(=N/[N+](C)(C)C)c1ccccc1 4962562 LWWZABCGEWMYFH-BENRWUELSA-N 177.271 2.117 30 40 AEEB C[C@H]1C[C@H](C)CC[C@H]1C=O 13626950 OMLOASXVBUNPTN-VGMNWLOBSA-N 140.226 2.258 30 40 AEEB C=CCNc1ccccc1F 19737073 UWYIXKXHPQWTPE-UHFFFAOYSA-N 151.184 2.424 30 40 AEEB CCCOc1ccc(F)cc1C#N 71464853 WVOLFVQOTDCJMW-UHFFFAOYSA-N 179.194 2.486 30 40 AEEB CCOc1ccc(F)c(CC#N)c1F 71867322 SNFOWHHWCGVXTQ-UHFFFAOYSA-N 197.184 2.430 30 40 AEEB N#CCC[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C#N 101125873 RWGHWESYRBVGNB-XWLWVQCSSA-N 174.247 2.476 30 40 AEEB O=C[C@H]1C[C@@H]1c1ccccc1F 75422235 VPDGYSQVSNKRQF-APPZFPTMSA-N 164.179 2.128 30 40 AEEB C=CCOCCC(F)(F)F 82162957 FBNXHTBHDAMBPE-UHFFFAOYSA-N 154.131 2.141 30 40 AEEB in-vitro Cc1ccc2c(c1)c(C#N)cn2C 82587696 HPMXXIBWBXJRDE-UHFFFAOYSA-N 170.215 2.358 30 40 AEEB C=CCc1ccc(O)c(C(C)=O)c1O 157798 PIOYFFOOWPCGSF-UHFFFAOYSA-N 192.214 2.029 30 40 AEEB CC(=O)[C@@H](CC#N)c1ccccc1 1509384 JJJRQDLYKDBUMU-LLVKDONJSA-N 173.215 2.273 30 40 AEEB O=C1C=C(O)C[C@H](c2ccco2)C1 95470196 OGXKVFJEAZMLBE-ZETCQYMHSA-N 178.187 2.168 30 40 AEEB N#CCCN1C[C@H]2CCC[C@@H](C2)C1 103583509 OEROWSICUVENPS-QWRGUYRKSA-N 178.279 2.022 30 40 AEEB N#Cc1nccnc1Oc1ccccc1 1383017 WAZLESNKBDNNGE-UHFFFAOYSA-N 197.197 2.141 30 40 AEEB CC(C)N/C=C1/CCCCC1=O 4262722 GHUJWMDOSKOLFQ-CLFYSBASSA-N 167.252 2.011 30 40 AEEB C[N+](C)(C)/N=C\[C@@H]1CC=CCC1 5351410 XDPVFTKZUABKJZ-QLWWJYNRSA-N 167.276 2.035 30 40 AEEB Cc1cc(C#N)c(O)c2c1CCC2 157691 SUNGPCACCUIUQE-UHFFFAOYSA-N 173.215 2.061 30 40 AEEB COc1ccccc1C(=O)CCC#N 24863508 YZDPMHCJJPNPAB-UHFFFAOYSA-N 189.214 2.182 30 40 AEEB in-vitro CC(C)[C@@H]1CCC(=O)/C(=C\N(C)C)C1 82545874 IBIHFMFBQNHQDT-UBYNWHESSA-N 195.306 2.457 30 40 AEEB CCC1(C=O)CC(C)C1 96509271 XLRACBOVQXPUES-UHFFFAOYSA-N 126.199 2.012 30 40 AEEB C#CC12CCC(C(=O)OC)(CC1)CC2 148309418 HIVNICWVZINQBR-UHFFFAOYSA-N 192.258 2.133 30 40 AEEB NC(=S)N=Cc1cccc(Cl)c1 263622575 RZWHZQAIAQIJON-UHFFFAOYSA-N 198.678 2.003 30 40 AEEB C=CCOCCc1ccccc1 1696006 QNBZQCMSRGAZCR-UHFFFAOYSA-N 162.232 2.432 30 40 AEEB C[C@@H]1C[C@H]2C[C@H]1[C@H](C#N)[C@@H]2C 106534092 MKFSLBADTQAFOB-HOTMZDKISA-N 149.237 2.438 30 40 AEEB C#C[C@@H](OCCC#N)[C@H]1CC=CCC1 5287005 DFGXVUAMGPOQFX-NWDGAFQWSA-N 189.258 2.275 30 40 AEEB N#CC(F)(F)C(F)=C(F)F 16082619 KADDQZUTOFNHMA-UHFFFAOYSA-N 157.041 2.223 30 40 AEEB COc1ccc([C@H](C)C=O)cc1OC 32008893 SGUITGYYSSRXRY-MRVPVSSYSA-N 194.230 2.006 30 40 AEEB CC(=S)Nc1ccc(C#N)cc1 34426590 GBEONDAUADZIFZ-UHFFFAOYSA-N 176.244 2.317 30 40 AEEB C=CCN(CC=C)[C@@H](C)CC 39363470 WTKDVHRQGTXBDJ-JTQLQIEISA-N 153.269 2.459 30 40 AEEB CC(C)C(=O)C1=CCCC1 50325047 PWGJDQZZMWGTLR-UHFFFAOYSA-N 138.210 2.322 30 40 AEEB CC[C@@H]1CCCC[C@@H]1C=O 69049524 NIXUOGKVYMTEBP-RKDXNWHRSA-N 140.226 2.402 30 40 AEEB C#CCOc1ccnc2ccccc12 85398488 QZVAGWGFVZTVLB-UHFFFAOYSA-N 183.210 2.247 30 40 AEEB CC(C)(O)C#Cc1ccc(Cl)cc1 22203144 RKKBVTMMZKMCHJ-UHFFFAOYSA-N 194.661 2.462 30 40 AEEB N#CCCC1(C=O)CCCCC1 24540590 ZVVHVOKGEPWABZ-UHFFFAOYSA-N 165.236 2.440 30 40 AEEB C[C@@H](OC[C@@H]1CO1)c1cccc(F)c1 95096288 URCOUOCSUFLICY-LDYMZIIASA-N 196.221 2.302 30 40 AEEB C/N=C1/C[C@H]2CCC[C@@H]1C2 104093461 BIGRDMVWLVWZOP-UFPBWDQISA-N 137.226 2.267 30 40 AEEB C=C(C)CCCC#N 2567414 NETAIQQWYLQFTM-UHFFFAOYSA-N 109.172 2.256 30 40 AEEB C=C(Br)CCCC(=O)O 2579543 XYXWURSBSIVPNJ-UHFFFAOYSA-N 193.040 2.150 30 40 AEEB CSc1ccc(C=[N+](C)C)s1 16248924 OIOAIPNNWLOYSN-UHFFFAOYSA-N 186.325 2.161 30 40 AEEB Cc1cccc(CC#N)c1C 34278548 UMBJWBJQJMILOQ-UHFFFAOYSA-N 145.205 2.370 30 40 AEEB C=C(C)C(=O)c1cccc(OC)c1 71497003 BFZSNOGPLIZMBT-UHFFFAOYSA-N 176.215 2.454 30 40 AEEB CC[C@@H](C=O)c1ccccc1 1670059 DIBSCKQIZZVKMG-VIFPVBQESA-N 148.205 2.379 30 40 AEEB in-vitro Cc1ccc(F)c(OCCC#N)c1 78946279 SXJYODNLJVMTSM-UHFFFAOYSA-N 179.194 2.427 30 40 AEEB O=CCc1c(F)cccc1Cl 2581073 SDIGRRKTFDIMAY-UHFFFAOYSA-N 172.586 2.221 30 40 AEEB N#Cc1c2cccccc-2c(C#N)c1N 32232542 YNZJVRSNCQQZDY-UHFFFAOYSA-N 193.209 2.117 30 40 AEEB Cc1nc2c(C#N)cccc2s1 83272259 LQGJHUOWTYPTAJ-UHFFFAOYSA-N 174.228 2.476 30 40 AEEB Cc1ccc(C#CCN(C)C)c(C)c1 95633522 HQROLLJGHGOJLR-UHFFFAOYSA-N 187.286 2.217 30 40 AEEB CC1(C)[C@H]2CC[C@@]3(CO3)[C@H]1C2 100242541 OUXAABAEPHHZPC-OYNCUSHFSA-N 152.237 2.212 30 40 AEEB Cc1ccc(C#N)c2ncccc12 95929768 ZPXAUQYSMIGJOH-UHFFFAOYSA-N 168.199 2.415 30 40 AEEB O=C1/C(=N/O)CCCc2ccccc21 101871952 NLMLFECVGLNYHO-ZRDIBKRKSA-N 189.214 2.036 30 40 AEEB O=C[C@@H]1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 103692235 USPJNXWHVJTDJW-MFDAYCCISA-N 164.248 2.258 30 40 AEEB CC(C)=CCC/C(C)=N/n1cnnc1 5447504 NMEJWDPVMOKHEF-JLHYYAGUSA-N 192.266 2.249 30 40 AEEB O/N=C1/C[C@H]2C[C@H]1[C@H]1C=CC[C@@H]21 104372671 UNROLZDFYHGANB-SHMUVGOSSA-N 163.220 2.049 30 40 AEEB C=CCn1c(C)cc(C(=O)OC)c1C 226033513 UTMIAYGMNYAZTD-UHFFFAOYSA-N 193.246 2.078 30 40 AEEB ON=Cc1ccc(Cl)c(F)c1 252390978 OMBFOEPKXLLRRV-UHFFFAOYSA-N 173.574 2.287 30 40 AEEB Cc1cccc(C)c1OC[C@H]1CO1 4200163 VHWHISLSSKROOL-SNVBAGLBSA-N 178.231 2.081 30 40 AEEB in-vitro C/C(=N/O)C(=O)c1ccc(C)cc1 12494791 IMBLTYBXLURCBI-FLIBITNWSA-N 177.203 2.028 30 40 AEEB O/N=C1\CCc2cc(Cl)ccc21 13115989 UQTIJEKCRQCDEK-PKNBQFBNSA-N 181.622 2.465 30 40 AEEB O=CCc1ccc(OC(F)F)cc1 82954679 PYXKPYGPEVGHDW-UHFFFAOYSA-N 186.157 2.029 30 40 AEEB Cc1ccc(C#CCN(C)C)cc1C 95633613 IMWGSRUJEIDUEU-UHFFFAOYSA-N 187.286 2.217 30 40 AEEB C=C1OC(=O)[C@H]2CC[C@H](C)C[C@@H]12 16608774 CQJWMUSQKXBBMM-XVYDVKMFSA-N 166.220 2.109 30 40 AEEB CCN[C@@H](C)c1ccc(C#N)cc1 19480864 GNVDKJXXYXLTHW-VIFPVBQESA-N 174.247 2.229 30 40 AEEB CC#C[C@H](O)CCc1ccccc1 22065829 CPXWNTYACJOKQA-LBPRGKRZSA-N 174.243 2.003 30 40 AEEB in-vitro CCCCCn1c(C#N)cc(N)c1C 225852801 DRNNZQLFCJBABO-UHFFFAOYSA-N 191.278 2.441 30 40 AEEB C[C@@]12CC[C@@H](CC1=O)[C@@]2(C)CC#N 1612378 UVEPRMFVWGJPFS-JMJZKYOTSA-N 177.247 2.295 30 40 AEEB CC[C@@H](C)NCc1ccc(C#N)cc1 19882290 OARILEGRGVHKAB-SNVBAGLBSA-N 188.274 2.446 30 40 AEEB O/N=C(\Cl)c1ccsc1 34616851 CJCWWHJXHUFRIM-ALCCZGGFSA-N 161.613 2.123 30 40 AEEB COc1ccccc1[C@@H]1C[C@@H]1C#N 41198601 WCLNQJRDOAPXQC-PSASIEDQSA-N 173.215 2.322 30 40 AEEB C=CCOC(F)(F)C(F)(F)F 59028118 KAEWQISCGMDIKG-UHFFFAOYSA-N 176.084 2.344 30 40 AEEB COc1ccc(CCS)c(C)c1 84907109 SDZGZZCXCOJNIS-UHFFFAOYSA-N 182.288 2.476 30 40 AEEB Cc1oc(C#N)cc1Br 85393678 UFEYZEDOWRGSMX-UHFFFAOYSA-N 186.008 2.222 30 40 AEEB CCOC(=O)[C@@](C)(C#N)[C@H](C)CC 1716677 GSTHXUCQJDDEPI-SCZZXKLOSA-N 183.251 2.125 30 40 AEEB COc1cccc2c(CC#N)c[nH]c12 2539074 VESSMVSYPZPDMA-UHFFFAOYSA-N 186.214 2.243 30 40 AEEB C[C@@H](C#N)c1ccccc1[N+](=O)[O-] 3847687 XKNLFIOYDUJHCX-ZETCQYMHSA-N 176.175 2.222 30 40 AEEB CCC/C=C(\C=N\N=C(/N)S)CC 17285664 JNQRIIJOFFLNCF-FAWHLJIPSA-N 199.323 2.353 30 40 AEEB CCN(CC)CC#CC1=CCCC1 22118185 HJWMUSZPGPJQQL-UHFFFAOYSA-N 177.291 2.442 30 40 AEEB C=C(CC)[C@H]1CCCCN1 72208015 DFOPPNFRSFQGFZ-SECBINFHSA-N 139.242 2.095 30 40 AEEB C#CCC1(C(=O)O)CCCCC1 83822486 YGRMINYKFUISMH-UHFFFAOYSA-N 166.220 2.045 30 40 AEEB in-vitro N#CC[C@@H]1CCCN2CCCC[C@H]12 103010588 OIQLDCGCWJGORH-WDEREUQCSA-N 178.279 2.165 30 40 AEEB C=CCn1cnc2ccccc21 509621 PVNRLJJDLALBGG-UHFFFAOYSA-N 158.204 2.222 30 40 AEEB CC[C@@](C)(CC(C#N)C#N)C(C)=O 5226459 MHSIZUBMDRTPFJ-JTQLQIEISA-N 178.235 2.045 30 40 AEEB C[C@H](S)c1ccc2c(c1)OCO2 20476527 KBUFXKOTTSAQSQ-LURJTMIESA-N 182.244 2.406 30 40 AEEB C=CCOCc1cccc(C#N)c1 34958449 WPOSKZSJCMOWSK-UHFFFAOYSA-N 173.215 2.261 30 40 AEEB C#C[C@@H](N)c1ccc(C(F)(F)F)cc1 85399450 AVMRKAXMFQSUHZ-SECBINFHSA-N 199.175 2.338 30 40 AEEB Cc1ccccc1[C@@H](C)OC[C@H]1CO1 95096337 YCZJTSGFQCTEIA-MNOVXSKESA-N 192.258 2.471 30 40 AEEB N#C[C@@H](C=O)c1cccc(Cl)c1 9592637 UXUXZDDLLIRHKD-QMMMGPOBSA-N 179.606 2.146 30 40 AEEB C/C(=N/N(C)C)c1ccc(C)cc1 16978656 WFHJBOZHRSXKNY-BENRWUELSA-N 176.263 2.281 30 40 AEEB C=C[C@H](N)c1cccc(F)c1 39088432 RNDWFWPGHXMWQX-VIFPVBQESA-N 151.184 2.012 30 40 AEEB CC(C)=CC(=O)CC(=O)C(F)(F)F 100473879 AKGDLPUHBUOUNH-UHFFFAOYSA-N 194.152 2.043 30 40 AEEB CN(C)CC#Cc1ccc(Cl)cc1 26951062 UXGKFWZWLKAQSJ-UHFFFAOYSA-N 193.677 2.253 30 40 AEEB CCCCCCCn1cc(N)cn1 59089290 FSSCKLHBFDPDOI-UHFFFAOYSA-N 181.283 2.436 30 40 AEEB COc1ccc(C2(C#N)CC2)cc1F 73667405 UFORPFXXRBEXES-UHFFFAOYSA-N 191.205 2.389 30 40 AEEB in-vitro C=CCC1(C=O)CCCC1 75526329 IRVLEPINACTYDT-UHFFFAOYSA-N 138.210 2.322 30 40 AEEB in-vitro C=C[C@H](N)c1ccccc1F 83119820 VFYHHKFZUSKDRD-VIFPVBQESA-N 151.184 2.012 30 40 AEEB N#Cc1c[nH]c2ncc(Cl)cc12 95910904 MOEPFOSHMIGVPW-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB CCC(=O)/C=C\c1ccccc1O 17354510 XBLWZVSUHRIEPQ-FPLPWBNLSA-N 176.215 2.385 30 40 AEEB C[C@@H]1CCC[C@H](C#N)C1 36379585 ZVLDVDKLXFBSPU-SFYZADRCSA-N 123.199 2.336 30 40 AEEB in-vitro CSCc1cccc(C#N)c1 37995865 ALJZQQBHCBGNPD-UHFFFAOYSA-N 163.245 2.421 30 40 AEEB in-vitro Cc1cccc(C#C[C@@H](C)O)c1C 95632030 NNGSIGOJMRZBDV-SNVBAGLBSA-N 174.243 2.036 30 40 AEEB C/C(=N/O)[C@H]1C[C@H]2C=C[C@@H]1C2 226940469 BKMAIDRLVDHVHD-IOBWDJHSSA-N 151.209 2.049 30 40 AEEB CCCCNc1ccc(N)cc1C#N 20134922 OKMFYMRUPHMSRI-UHFFFAOYSA-N 189.262 2.352 30 40 AEEB Cc1ccc2c(c1)/C(=N/O)CC2 41167651 XJCLZLHMLPUOAD-ZHACJKMWSA-N 161.204 2.120 30 40 AEEB in-vitro O=C[C@@H]1C[C@@H]1c1cccc(F)c1 75422296 QIYXPGFSRMUTQR-WCBMZHEXSA-N 164.179 2.128 30 40 AEEB Cc1ccc([C@@H](C)OC[C@@H]2CO2)cc1 95096331 QRKHBQBDKLPLFS-ZYHUDNBSSA-N 192.258 2.471 30 40 AEEB O=CCC(=O)c1ccccc1Cl 101838970 MEWSEAIDMGTCLO-UHFFFAOYSA-N 182.606 2.112 30 40 AEEB C/C(C/C(=N\O)c1ccccc1)=N\O 14651487 MGADDLLJANVMRF-TXSAMIJNSA-N 192.218 2.105 30 40 AEEB CCN[C@H](C#N)c1ccc(C)cc1 19987953 KEQGVZMYMHHNHX-LLVKDONJSA-N 174.247 2.169 30 40 AEEB C#CCCOc1ccccc1 34060439 LMJIECGJNREYCB-UHFFFAOYSA-N 146.189 2.089 30 40 AEEB in-vitro C=CCNCc1cccc(C)c1OC 95094811 DTCKLHNTGKDXIB-UHFFFAOYSA-N 191.274 2.279 30 40 AEEB N#Cc1c(C2CC2)ccnc1S 96529793 NGYARRHSKZOVRJ-UHFFFAOYSA-N 176.244 2.119 30 40 AEEB C=C(C)[C@@H]1CC[C@]2(C)N[C@@H]2C1 215527537 VZDOAGOKIUOLFX-BBBLOLIVSA-N 151.253 2.093 30 40 AEEB C[C@@H](OCc1ccccc1F)[C@H]1CO1 256054127 VAAGSCPLYARTSW-LDYMZIIASA-N 196.221 2.130 30 40 AEEB CC1(C)[C@H]2CC[C@@H](C=O)[C@@H]1C2 5765800 OOCLVMCVOWKECB-CIUDSAMLSA-N 152.237 2.258 30 40 AEEB N#CCCc1ccc([N+](=O)[O-])c(F)c1 87226080 BCXXAMVHDXPHCC-UHFFFAOYSA-N 194.165 2.190 30 40 AEEB C=CCCc1nccc(C)c1[N+](=O)[O-] 1857793420 DRUKHPAYQSGMHB-UHFFFAOYSA-N 192.218 2.417 30 40 AEEB CN1C(C)(C)CC(=NO)CC1(C)C 312617 FRVVZVCAWWGTOQ-UHFFFAOYSA-N 184.283 2.099 30 40 AEEB C=C(/C=N/CCCC)OC 5711432 SYMGPSVPGXLLNH-VQHVLOKHSA-N 141.214 2.017 30 40 AEEB C#CC[C@H](C#C)c1ccccc1 59726363 FQJVPLBLJHLNJV-NSHDSACASA-N 154.212 2.427 30 40 AEEB Cc1cccc(C(=O)/C=C\N(C)C)c1 100497055 VPERRSAVTDIPOP-FPLPWBNLSA-N 189.258 2.253 30 40 AEEB C[Si](C)(C)C#Cn1cccc1 195819279 WKUCMWQCCGLPEP-UHFFFAOYSA-N 163.296 2.175 30 40 AEEB CC(C)Cc1ccc(C#N)[nH]1 226023490 KNRBPMCBOODWDM-UHFFFAOYSA-N 148.209 2.085 30 40 AEEB C[C@H](OC1CCCCC1)[C@H]1CO1 59788656 RYNGBSDSTGNVPF-WCBMZHEXSA-N 170.252 2.123 30 40 AEEB CCOc1ccc([C@@H]2C[C@@H]2C=O)cc1 75422230 ROOUCVFZCFDYLH-PWSUYJOCSA-N 190.242 2.388 30 40 AEEB C=CC/N=C\c1ccccc1 111348027 GXFNRLVWKGAVGK-LUAWRHEFSA-N 145.205 2.292 30 40 AEEB CCCCn1cccc1C#N 160444806 KURZYLQBEYBLRV-UHFFFAOYSA-N 148.209 2.160 30 40 AEEB C=C1CCCN(C(=O)c2ccco2)C1 606263070 XUJPNMADEPRANV-UHFFFAOYSA-N 191.230 2.072 30 40 AEEB CCN=C1SCCCS1 2025021 XMEYSAAFTIDKQX-UHFFFAOYSA-N 161.295 2.232 30 40 AEEB C=CCNCc1sccc1C 2526623 PKJPHPJXQXRBTL-UHFFFAOYSA-N 167.277 2.332 30 40 AEEB COc1ccc2c(c1)[C@@H]1O[C@@H]1CC2 16083198 RUCLYSUECJYTCJ-MNOVXSKESA-N 176.215 2.081 30 40 AEEB OCCC#Cc1cc(F)cc(Cl)c1 95633316 ZPFXDIFQSFYHGC-UHFFFAOYSA-N 198.624 2.213 30 40 AEEB COc1cc2c(cc1C#N)CCC2 96291512 WGPGNIXNYOBHIQ-UHFFFAOYSA-N 173.215 2.056 30 40 AEEB C=CC[C@@H]1CC[C@@H]2C[C@H]2C1=O 242701499 WFXCBKKFQAXQFB-IWSPIJDZSA-N 150.221 2.178 30 40 AEEB CCCC(=O)C#Cc1ccccc1 2245584 IWKSKCKEZMYXLD-UHFFFAOYSA-N 172.227 2.407 30 40 AEEB Cc1cccc(C(=O)CC#N)c1C 2579818 AQALXBVPNRKQCI-UHFFFAOYSA-N 173.215 2.400 30 40 AEEB in-vitro C=CCC[C@H]1CCCC1=O 34075435 UVBYUSXRCFFMLF-QMMMGPOBSA-N 138.210 2.322 30 40 AEEB Cc1ccccc1[C@H](C)C=O 75538197 DWSXBFKYFXHHIL-SECBINFHSA-N 148.205 2.297 30 40 AEEB O/N=C1/CCC[C@H]1N1CCCCCC1 100964928 DXIFQGLTSXFARI-JPQYHBGPSA-N 196.294 2.245 30 40 AEEB CC1CC(C#N)(C(F)F)C1 242648566 RALLAAVAEKABPY-UHFFFAOYSA-N 145.152 2.191 30 40 AEEB C=C1OC(=O)[C@@H]2CC[C@@H](C)C[C@H]12 245228092 CQJWMUSQKXBBMM-FTLITQJKSA-N 166.220 2.109 30 40 AEEB C=C1C[C@@H]2C=C(NC(C)=O)C[C@@H](C1)C2 271703 XEYRFYLLTNHUQE-QWRGUYRKSA-N 191.274 2.383 30 40 AEEB O/N=C1\CSCc2ccccc21 384015 AXHKOOVWXLLLFD-MDZDMXLPSA-N 179.244 2.112 30 40 AEEB C=C(C(C)=O)c1ccccc1 1565771 FEZMTSUOSTXNBJ-UHFFFAOYSA-N 146.189 2.289 30 40 AEEB C#C[C@@H](O)c1ccc(Cl)cc1 21998423 LPJLPGPHEDSJHU-SECBINFHSA-N 166.607 2.007 30 40 AEEB C=C[C@@H]1CCCC2(C1)OCCO2 144400144 HINHVHVNKGETMK-SECBINFHSA-N 168.236 2.106 30 40 AEEB N#CCCc1cccc(F)c1F 44380144 JWEOHPCWNSEURW-UHFFFAOYSA-N 167.158 2.421 30 40 AEEB CC1=CC(=O)[C@@H]2C[C@@H]1C2(C)C 100020986 DCSCXTJOXBUFGB-YUMQZZPRSA-N 150.221 2.178 30 40 AEEB biogenic,in-vitro C/C(=N\O)c1ccc(C)s1 104085640 PSNLEFAJCBPCPQ-SOFGYWHQSA-N 155.222 2.255 30 40 AEEB C[C@H]1O[C@H]1[C@]1(C)CC[C@@]2(C)O[C@@H]2C1 104372224 VLFJPNTWKSJSRR-ISUQUUIWSA-N 182.263 2.121 30 40 AEEB N#C[C@H]1C[C@H]2C=C[C@@H]1CC2 1675632 WFLYMJQGWKVLTO-DJLDLDEBSA-N 133.194 2.112 30 40 AEEB CCO/C=N\c1ccccc1 12405124 DRDBNKYFCOLNQO-NTMALXAHSA-N 149.193 2.383 30 40 AEEB N#CC1(NCc2ccccc2)CCC1 37939477 HYRXZEUSEVRKID-UHFFFAOYSA-N 186.258 2.222 30 40 AEEB CCC/C(C)=N\NC(=S)SC 17061333 OBRWWHFBGVVCMS-VURMDHGXSA-N 190.337 2.400 30 40 AEEB C[C@H]1CCCC[C@H]1OCC#N 19517278 NNCVZFUKMFMOJZ-DTWKUNHWSA-N 153.225 2.105 30 40 AEEB in-vitro C#CC1CCN(C2CCCC2)CC1 68755161 LLVSYSJUYXAXHI-UHFFFAOYSA-N 177.291 2.274 30 40 AEEB CN(C)/N=N\c1ccc(C#N)cc1 100378167 RBUDTHMFOGHSOD-QXMHVHEDSA-N 174.207 2.119 30 40 AEEB C[C@H](Oc1cnccc1C#N)C1CC1 585652812 XAUQAONUOCGODY-QMMMGPOBSA-N 188.230 2.131 30 40 AEEB COc1cccc(C(=O)CCC#N)c1 33426755 VUJFAFAHGPNGIN-UHFFFAOYSA-N 189.214 2.182 30 40 AEEB COc1ccc2c(c1)[C@H]1[C@H]3C[C@H]2[C@@]31C#N 101003277 RTMALMIBRXLZGT-NDBYEHHHSA-N 197.237 2.419 30 40 AEEB CC(C)n1ncc2c1C[C@@H](C#N)CC2 219703603 URLATPZABVXCJM-VIFPVBQESA-N 189.262 2.092 30 40 AEEB C/C=C/C(=O)c1ccc(F)c(C#N)c1 307132595 HCGJRQYRXASXTO-NSCUHMNNSA-N 189.189 2.456 30 40 AEEB C[C@H]1CCCC[C@H]1OCCC#N 1695432 AHUNYEQFRGCHKX-VHSXEESVSA-N 167.252 2.495 30 40 AEEB N#CCCOc1cc(F)cc(F)c1 54933030 ZCCHCJCPCCNJTN-UHFFFAOYSA-N 183.157 2.257 30 40 AEEB CC[C@@H](C#N)[C@H](O)c1cccs1 85885466 XKOOCBPICNCPCS-CBAPKCEASA-N 181.260 2.331 30 40 AEEB in-vitro Cc1ccc(C)c(C#CCCCO)c1 95633579 VCJGMIXNCNEBOV-UHFFFAOYSA-N 188.270 2.427 30 40 AEEB Cc1cc(C)c(C#C[C@H](C)O)cc1C 95633875 CWNSLGUTHPCAKS-LBPRGKRZSA-N 188.270 2.344 30 40 AEEB N#CCCCC(=O)c1ccc(C#N)cc1 2378530 QODAPABTZAYCQC-UHFFFAOYSA-N 198.225 2.435 30 40 AEEB N#C/N=C1\C=CC[C@@H](c2ccccc2)N1 5664065 HKLYMDQZZVSALT-NSHDSACASA-N 197.241 2.157 30 40 AEEB COc1ccc([C@H]2O[C@@H]2C)cc1 6031812 YUWWNQUBHDXKMT-XCBNKYQSSA-N 164.204 2.155 30 40 AEEB endogenous,in-man C[C@]1(CC#N)[C@@H]2CC[C@@]1(C)C(=O)C2 11757589 UVEPRMFVWGJPFS-MIMYLULJSA-N 177.247 2.295 30 40 AEEB C#CCN[C@H](C)c1ccc(F)cc1 19875488 QBMZUISMZZRMGB-SECBINFHSA-N 177.222 2.110 30 40 AEEB Cc1csc(-n2cccc2C#N)n1 160461787 GLDYUEHCMPZRCW-UHFFFAOYSA-N 189.243 2.114 30 40 AEEB N#C[C@H]1CC(=O)C[C@@H](C(F)(F)F)C1 225757214 QVNJODHLNJMPOK-RITPCOANSA-N 191.152 2.058 30 40 AEEB C#C[C@@](C)(O)CC1CCCCC1 2044161 RRNGHMGNTNAULY-LLVKDONJSA-N 166.264 2.341 30 40 AEEB C=C/C=N/Nc1ccc([N+](=O)[O-])cc1 5157381 HDHSVDQIXIKIDQ-JXMROGBWSA-N 191.190 2.179 30 40 AEEB N#Cc1ccc(NCc2ccco2)nc1 19474312 CCJZHYHTQUCTBP-UHFFFAOYSA-N 199.213 2.158 30 40 AEEB C[C@H]1CC(C=O)C[C@H](C)C1 82833316 QUUHIGZNKCUPOP-HTQZYQBOSA-N 140.226 2.258 30 40 AEEB C#Cc1ccc(C(F)F)cn1 209815925 ZBIDEBZRZDEVDU-UHFFFAOYSA-N 153.131 2.001 30 40 AEEB CC(C)(C)[S@@](=O)N=C1CCCC1 575419700 NLMAXOUUSMPKKX-GFCCVEGCSA-N 187.308 2.464 30 40 AEEB CCC#CCC(OCC)OCC 5458350 ABFCOHSGVBONIO-UHFFFAOYSA-N 170.252 2.189 30 40 AEEB NC(=S)/N=C\C=C/c1ccccc1 12495287 XYTYQYCZUSYNRD-PNLRFAOHSA-N 190.271 2.014 30 40 AEEB O=C1C=C/C(=N/O)C=C1c1ccccc1 22114754 KYUXQFWLNBQMGH-RAXLEYEMSA-N 199.209 2.039 30 40 AEEB CCC(=O)[C@@H](C#N)c1ccc(F)cc1 34975652 LTIRODLXJWWVRN-JTQLQIEISA-N 191.205 2.412 30 40 AEEB CC#CN[C@H]1CCc2ccccc21 115834572 IEEAKGKCXLIIDM-LBPRGKRZSA-N 171.243 2.244 30 40 AEEB N#CCCP(CCC#N)CCC#N 1674855 CHZAMJVESILJGH-UHFFFAOYSA-N 193.190 2.209 30 40 AEEB Fc1ccc2c(c1)[C@@H]1O[C@@H]1CC2 19796259 PKNYNYAUDVVLDL-ZJUUUORDSA-N 164.179 2.212 30 40 AEEB COc1c(Cl)ccc(C#N)c1F 91252281 UKAFKFNOOLUFSX-UHFFFAOYSA-N 185.585 2.359 30 40 AEEB in-vitro CCCCC/C(C)=N/O 95911111 NGTGENGUUCHSLQ-BQYQJAHWSA-N 129.203 2.417 30 40 AEEB CCOc1cc(C#N)c(Cl)cc1O 225293526 XEABOSZHZYDBOS-UHFFFAOYSA-N 197.621 2.316 30 40 AEEB CCc1ccc(C#N)n1-c1ccncc1 225303105 CFWOWQMTDGLJTC-UHFFFAOYSA-N 197.241 2.306 30 40 AEEB Cc1nccn1Cc1ccc(C#N)cc1 387408 SQMUSHUHUOLBGX-UHFFFAOYSA-N 197.241 2.112 30 40 AEEB C=C/C(C)=C\C[C@H](O)C(=C)C 5158375 TYDDWHVJHGIJCW-MBACFSSFSA-N 152.237 2.446 30 40 AEEB CC(=O)[C@H](CCC#N)C(C)C 5457216 KKPOKVBRVMRPOD-SECBINFHSA-N 153.225 2.151 30 40 AEEB N#CCc1cnc2ccccc2c1 34550684 AMNPNQPJCREQBE-UHFFFAOYSA-N 168.199 2.301 30 40 AEEB Cn1cc(C#N)c2cc(F)ccc21 82399507 XKOMJZKKKPWVSB-UHFFFAOYSA-N 174.178 2.189 30 40 AEEB O/N=C1\C[C@H]2C[C@H]1[C@H]1CC3(CC3)[C@H]12 104118124 FILDQPKYGJHZEO-QYUGEWADSA-N 177.247 2.273 30 40 AEEB COc1cc(CCC=O)ccc1C 228965051 AJUAMKVWCRCNLC-UHFFFAOYSA-N 178.231 2.135 30 40 AEEB C=C(C)CN(CCC#N)CC(=C)C 1689548 IYYUHXBWWJTIGJ-UHFFFAOYSA-N 178.279 2.354 30 40 AEEB C=CC[C@@H](C)C(=O)CC 1716785 AOXNCUPDNCMHRX-SSDOTTSWSA-N 126.199 2.178 30 40 AEEB CC1=CC[C@H](C=O)[C@H](C)C1 3882931 CHVQGLOTUNUPHU-RKDXNWHRSA-N 138.210 2.178 30 40 AEEB COc1cccc2[nH]cc(CC#N)c12 6019199 DHOVDDVYXBMXDM-UHFFFAOYSA-N 186.214 2.243 30 40 AEEB in-vitro Cc1ccc(-n2cnc(C#N)c2)cc1 34414078 RBKXHNWXQBJRSV-UHFFFAOYSA-N 183.214 2.052 30 40 AEEB CCCCCC/C=N/O 43381976 BNYNJIKGRPHFAM-BQYQJAHWSA-N 129.203 2.417 30 40 AEEB in-vitro ON=Cc1ccccc1OC(F)F 252369957 IUOZSTLMTBFGGX-UHFFFAOYSA-N 187.145 2.096 30 40 AEEB N#Cc1ccc(-c2cccnc2)cn1 47212686 MSCCHWQGKUMKGJ-UHFFFAOYSA-N 181.198 2.015 30 40 AEEB C#Cc1ccc2cnccc2c1 82046848 ULAVHAJIBKHAPF-UHFFFAOYSA-N 153.184 2.216 30 40 AEEB N#Cc1nc(C(F)(F)F)cs1 167531025 CYPNQOIUZAMYBW-UHFFFAOYSA-N 178.138 2.034 30 40 AEEB N#C[C@H]1C[C@]12CCc1ccccc1C2=O 1385267 XEDVFXTYJHJFQF-ZWNOBZJWSA-N 197.237 2.345 30 40 AEEB C=CC[n+]1cccc2ccccc21 1570011 MXBJGCMBHWRZKF-UHFFFAOYSA-N 170.235 2.313 30 40 AEEB COc1cccc(/C=C/C(C)=O)c1 3440612 NGEZPLCPKXKLQQ-VOTSOKGWSA-N 176.215 2.297 30 40 AEEB in-vitro N#CC[C@H]1C[C@@H]2CC[C@H]1C2 4933472 KZBGLYZJWBLKLA-VGMNWLOBSA-N 135.210 2.336 30 40 AEEB N#CCc1cccc(OCCF)c1 72226527 XGRKMVCNTNMACS-UHFFFAOYSA-N 179.194 2.101 30 40 AEEB N#Cc1cccc(Oc2cccnc2)n1 81621202 JLCAWCHFMXCRIQ-UHFFFAOYSA-N 197.197 2.141 30 40 AEEB C=CCCC[C@@H](C=C)C(=O)O 83328393 CAMUWNSZYGVVIV-MRVPVSSYSA-N 154.209 2.230 30 40 AEEB N#Cc1ncccc1/C=C/N1CCCC1 95635066 DUDNCLOJTBRGKO-WEVVVXLNSA-N 199.257 2.020 30 40 AEEB in-vitro CC(C)(C(=O)CC#N)C(F)(F)F 115032894 LWSQHOCSKGCLKL-UHFFFAOYSA-N 179.141 2.058 30 40 AEEB Cn1cc(C#N)c2cc(Cl)ncc21 261173804 BFRSPBHUYAAGSK-UHFFFAOYSA-N 191.621 2.098 30 40 AEEB Cc1nc(C(F)(F)F)c(C#N)s1 1400161 XBSQGMAPYOYHJP-UHFFFAOYSA-N 192.165 2.342 30 40 AEEB C=CCOc1ccccc1/C=N\O 4568101 PCWLXHIQGXUSCE-FLIBITNWSA-N 177.203 2.060 30 40 AEEB COc1ccc2c(c1)CCC[C@@H]1O[C@H]21 16083232 LZFXIPBZDUSMBH-NWDGAFQWSA-N 190.242 2.471 30 40 AEEB CCOC(=O)[C@@H](C#N)[C@H](C)CC(C)C 1713997 PRBIQKNJNNBJHP-ZJUUUORDSA-N 197.278 2.371 30 40 AEEB CCCC#CC(=O)OCCCC 1732389 QLFBTRPCIWQTNV-UHFFFAOYSA-N 168.236 2.133 30 40 AEEB COc1ccccc1/N=C1\CCCN1 2649285 RPFGTVLCVZQOIW-UHFFFAOYSA-N 190.246 2.109 30 40 AEEB COc1c(F)cc(CC#N)cc1F 2527843 TYFFXUKQUGHEDM-UHFFFAOYSA-N 183.157 2.039 30 40 AEEB CCCOC(=O)[C@@H]1OC12CCCCC2 1733603 KWURMIOPIOVMLP-VIFPVBQESA-N 198.262 2.041 30 40 AEEB CC(C)CNCc1cccc(C#N)c1 19882986 MZSQHJCAYAZXEL-UHFFFAOYSA-N 188.274 2.304 30 40 AEEB N#Cc1cccc([C@H](O)C2CC2)c1 67802450 YMZUTQGKFZMTGJ-LLVKDONJSA-N 173.215 2.002 30 40 AEEB CSc1ccc(OCC#N)cc1 70159236 JTRGPOKLBRTMPG-UHFFFAOYSA-N 179.244 2.311 30 40 AEEB CN(C)/C=C/C(=O)C1CCCCC1 82545877 PPDVDNFZPYRBJB-CMDGGOBGSA-N 181.279 2.211 30 40 AEEB in-vitro C/C(Cl)=N\c1cc(C)n[nH]1 265540744 QNHSEMAFOYFXDH-VMPITWQZSA-N 157.604 2.007 30 40 AEEB Cc1cc(C)cc(C(=O)CC#N)c1 2531005 CGJSYGBBRTZOCF-UHFFFAOYSA-N 173.215 2.400 30 40 AEEB in-vitro C=CC[C@H](C)C=C 2568008 JXENLILXUMZMFC-SSDOTTSWSA-N 96.173 2.385 30 40 AEEB CCc1ccc([C@H]2CO2)cc1 19405734 RUZUMVNATYKTJJ-SNVBAGLBSA-N 148.205 2.320 30 40 AEEB in-vitro Cc1ccccc1[C@@]1(C)CO1 55032418 GHSOOKMOCSBFRI-SNVBAGLBSA-N 148.205 2.240 30 40 AEEB C[C@@H]1CCCC/C1=N/N(C)C 104246744 KOJISORPGDYQQL-SREPSJJZSA-N 154.257 2.114 30 40 AEEB C=C(C)C(=O)OCCC(C)C 1665017 ULYIFEQRRINMJQ-UHFFFAOYSA-N 156.225 2.152 30 40 AEEB CCCCCCCCC[C@H](O)CO 2045244 BUMVVNKGNPPUME-NSHDSACASA-N 188.311 2.480 30 40 AEEB CCCC[C@@H](ON=C(C)C)C(=O)O 4896007 RWZPGQYFIRIGPB-MRVPVSSYSA-N 187.239 2.042 30 40 AEEB in-vitro N#CC[C@H]1CCCN2CCCC[C@@H]12 4686989 OIQLDCGCWJGORH-MNOVXSKESA-N 178.279 2.165 30 40 AEEB CC/C(=N\O)c1cc(C)ccc1O 5633771 ORIIBRPXSQXWGI-PKNBQFBNSA-N 179.219 2.289 30 40 AEEB N#C[C@H](N)c1c(F)cccc1Cl 20175193 JYJKMAOOMMXHOM-ZETCQYMHSA-N 184.601 2.002 30 40 AEEB in-vitro CCO/C=C/C(=O)C(C)(C)C 82556754 LCPLSWIBXMHUHR-VOTSOKGWSA-N 156.225 2.152 30 40 AEEB Cc1ccccc1[C@H](C)OC[C@H]1CO1 95096338 YCZJTSGFQCTEIA-QWRGUYRKSA-N 192.258 2.471 30 40 AEEB N#Cc1cccc(C(=O)C(F)F)c1 307679710 NAYLCVMEKRWIQW-UHFFFAOYSA-N 181.141 2.006 30 40 AEEB C=CC[C@H]1CCCC[C@@H]1O 36437579 SBIOKFOCGZXJME-IUCAKERBSA-N 140.226 2.114 30 40 AEEB N#Cc1ccc2c(C=O)c(O)ccc2c1 67801436 QMVNXLJVHKIAIY-UHFFFAOYSA-N 197.193 2.230 30 40 AEEB ON=C1CCC2(CC1)CC2 79006939 DVSFZINJCAMKBI-UHFFFAOYSA-N 139.198 2.171 30 40 AEEB CC1=C/C(=N\O)C(C(C)C)=C/C1=N/O 100707691 QZOSTSJUKMOFDQ-DSOJMZEYSA-N 194.234 2.189 30 40 AEEB CC1(C)[C@@H]2CC[C@]1(C)C(=N/O)/C2=N\O 102802619 JCFJSQZXNOMXCP-JJSAZWLASA-N 196.250 2.103 30 40 AEEB N#Cc1cnc2c(Cl)nccc2c1 223757942 NQADCKAWFXTEDX-UHFFFAOYSA-N 189.605 2.155 30 40 AEEB CC(C)Cn1c(C#N)cc(N)c1Cl 225889920 XOGDOWURMLSCFN-UHFFFAOYSA-N 197.669 2.251 30 40 AEEB C=CC[C@@H]1CC[C@H]2C[C@H]2C1=O 242701497 WFXCBKKFQAXQFB-HRDYMLBCSA-N 150.221 2.178 30 40 AEEB C=CCc1cc([N+](=O)[O-])ccc1O 12402905 CTLDTPXQBNNIPP-UHFFFAOYSA-N 179.175 2.029 30 40 AEEB in-vitro Cc1cc(C#N)c(C)n1C1CC1 82587571 ZXXWIHSNUBHGHM-UHFFFAOYSA-N 160.220 2.312 30 40 AEEB N#Cc1ccccc1Cn1cccc1 84728298 UYONXRIDSHWOGP-UHFFFAOYSA-N 182.226 2.408 30 40 AEEB CC(=O)c1cc(C#N)c2ccccn12 336107 HTBHFNNNADTLCI-UHFFFAOYSA-N 184.198 2.014 30 40 AEEB CC(C)(C#N)NCc1ccc(F)cc1 20177685 USASFFCNYLQASN-UHFFFAOYSA-N 192.237 2.217 30 40 AEEB in-vitro C=CCCCO[C@H]1CCCCO1 38434041 AKJZBRLPMYBWCF-SNVBAGLBSA-N 170.252 2.496 30 40 AEEB N#Cc1cccc(OC2CCCC2)n1 81620134 FNRUOZZHTPPURN-UHFFFAOYSA-N 188.230 2.275 30 40 AEEB C1C[C@@H]2C[C@@H]1C13OC21[C@@H]1CC[C@@H]3C1 104292392 UYAFBCVPXYNAND-NPHMWHLUSA-N 176.259 2.354 30 40 AEEB ON=Cc1ccccc1Cl 254845952 FZIVKDWRLLMSEJ-UHFFFAOYSA-N 155.584 2.148 30 40 AEEB C=C1C[C@@H]2CC(=O)C[C@@H](C1)C2 1045403 YEYBYPNZUQHDMO-IUCAKERBSA-N 150.221 2.322 30 40 AEEB C=CCc1cc(F)ccc1C#N 669382969 PSZCMWBNHBJRSY-UHFFFAOYSA-N 161.179 2.426 30 40 AEEB Cc1ccc(C)c(C#CCCO)c1 37470655 RSJDGUCQTCCFLK-UHFFFAOYSA-N 174.243 2.037 30 40 AEEB COc1ccc(CCS)cc1 58518305 OUUYFVMQRFVQNJ-UHFFFAOYSA-N 168.261 2.168 30 40 AEEB COc1cc(C)ccc1CC#N 97447186 VHKRKJLOINWNES-UHFFFAOYSA-N 161.204 2.070 30 40 AEEB CC1(C)C2[C@H]3CC[C@H]2[C@H]2C[S+]1C[C@H]32 104068068 WCXKMBOBHLCCOT-MXOYBBTKSA-N 195.351 2.299 30 40 AEEB O/N=C/Cc1c[nH]c2ccccc12 13542405 ZLIGRGHTISHYNH-WUXMJOGZSA-N 174.203 2.170 30 40 AEEB in-vitro C(CCC[C@@H]1CO1)CC[C@H]1CO1 18323134 CFHWRTNORXTUDE-AOOOYVTPSA-N 170.252 2.125 30 40 AEEB CCCCn1cc(C#N)cc1C(C)=O 78404435 OVKIYDMPYCXRSO-UHFFFAOYSA-N 190.246 2.362 30 40 AEEB Cc1cc(C)c(C#CC(=O)O)cc1C 83138311 LBLWWNBIHTYPKH-UHFFFAOYSA-N 188.226 2.048 30 40 AEEB CC[C@H](C=O)Cc1ccccc1 1241250 ROPNSYBZOVTZBB-JTQLQIEISA-N 162.232 2.454 30 40 AEEB Cc1nccc(-c2cccc(C#N)c2)n1 4993870 WSWITJXSKDNKHY-UHFFFAOYSA-N 195.225 2.324 30 40 AEEB CC(=O)/C(=C\N(C)C)c1ccccc1 12351449 JMXVESGATWXZOJ-FMIVXFBMSA-N 189.258 2.178 30 40 AEEB CCC[C@](C)(O)C#C[C@](C)(O)CCC 12358904 HCKFFIBKYQSDRD-TXEJJXNPSA-N 198.306 2.092 30 40 AEEB in-vitro COc1ccc(C)cc1[C@@H]1CO1 22162454 ZDQIYXDZTYAVFP-JTQLQIEISA-N 164.204 2.075 30 40 AEEB in-vitro N#CC12CC(C(F)(F)F)(C1)C2 216591856 LMRZHBARFAIVCG-UHFFFAOYSA-N 161.126 2.243 30 40 AEEB N#C[C@H]1CC(=O)C[C@H](C(F)(F)F)C1 225757265 QVNJODHLNJMPOK-PHDIDXHHSA-N 191.152 2.058 30 40 AEEB N#Cc1ccccc1C1CCNCC1 38539115 XZCWBSDEASNABK-UHFFFAOYSA-N 186.258 2.025 30 40 AEEB in-vitro C=CCNCC[C@H]1CCCC[C@@H]1OC 85396345 KQNLBHHVVYDUHK-NEPJUHHUSA-N 197.322 2.357 30 40 AEEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\O 100084008 DFCLRLMPUDXMII-MHRGXWCGSA-N 180.247 2.454 30 40 AEEB Cc1ccc(C2=NO[C@H](C#N)C2)cc1 217835737 FWIJFFSEHOMBOJ-JTQLQIEISA-N 186.214 2.012 30 40 AEEB N#C[C@@H]1C[C@]12CCc1ccccc1C2=O 1385265 XEDVFXTYJHJFQF-GXFFZTMASA-N 197.237 2.345 30 40 AEEB N/N=C1/Cc2cccc3cccc1c23 4539139 NZZMWYKLVBRELK-KAMYIIQDSA-N 182.226 2.059 30 40 AEEB CCN(CC)CC1(C=O)CCCC1 12359657 SUNGPOZQDDDPQC-UHFFFAOYSA-N 183.295 2.088 30 40 AEEB Cc1cccc2c(C#N)c[nH]c12 26895383 ZJFGSZMFDFOICM-UHFFFAOYSA-N 156.188 2.348 30 40 AEEB CCC(=O)[C@H](C#N)c1ccccc1F 49671535 SHHWDHVRQSAINT-SECBINFHSA-N 191.205 2.412 30 40 AEEB CN(C)CC#Cc1cccc(Cl)c1 344383 UQDXQXOOEWXWOR-UHFFFAOYSA-N 193.677 2.253 30 40 AEEB CCCO/N=C/c1cccc(C)n1 1670335 RBVMOPOPRHDMHM-DHZHZOJOSA-N 178.235 2.151 30 40 AEEB O/N=C\c1ccc2cccc(F)c2n1 72221181 UAFYKUGGXRDLHJ-SDQBBNPISA-N 190.177 2.182 30 40 AEEB COc1ccc(C[C@@H](C)C=O)cc1F 82762721 UFWXCTASOUWWBW-MRVPVSSYSA-N 196.221 2.212 30 40 AEEB in-vitro C[C@H](O)C#Cc1cc(F)cc(Cl)c1 95633321 MZHACSIOKGZEPQ-ZETCQYMHSA-N 198.624 2.211 30 40 AEEB C=CCc1ccc(N(C)C)cc1 1678129 BVIAJCPAXXKODU-UHFFFAOYSA-N 161.248 2.481 30 40 AEEB N#CCOc1cccc2cccnc12 20296963 XWSRLDYVUAOERK-UHFFFAOYSA-N 184.198 2.137 30 40 AEEB CC[C@H](C#N)C(=O)c1ccccc1 37507697 DAWKKCQLIURYLL-SECBINFHSA-N 173.215 2.419 30 40 AEEB in-vitro C=C(C)[C@H]1CCC(C)=CC1=O 100065020 SEZLYIWMVRUIKT-SECBINFHSA-N 150.221 2.488 30 40 AEEB in-vitro C/C(=N/O)[C@H]1OCCc2ccccc21 104119448 JACRXMUIKAJXPE-HQQGHWSLSA-N 191.230 2.151 30 40 AEEB N#Cc1cccc(-c2cocn2)c1 117299929 XPPBCYRTNORBHA-UHFFFAOYSA-N 170.171 2.213 30 40 AEEB C=CC/N=C/c1ccccc1 5157602 GXFNRLVWKGAVGK-PKNBQFBNSA-N 145.205 2.292 30 40 AEEB N#Cc1c(Cl)ncc2c1CCC2 75568916 FLEGGCQGXMOSQW-UHFFFAOYSA-N 178.622 2.095 30 40 AEEB in-vitro C=CCc1ncccc1C 43209567 LOWVSGMJBPBFSM-UHFFFAOYSA-N 133.194 2.119 30 40 AEEB CCc1nnc(Cl)c(C#N)c1CC 74942606 OIBTWUFVGWOCDY-UHFFFAOYSA-N 195.653 2.126 30 40 AEEB in-vitro CC1(CC#N)CC(F)C1 575598509 IXNOBUQJCAWBTH-UHFFFAOYSA-N 127.162 2.038 30 40 AEEB C=CCCn1nc([N+](=O)[O-])cc1C=C 1857793368 KOHNDVHTUPXCAP-UHFFFAOYSA-N 193.206 2.010 30 40 AEEB C=C(Cl)CC 2004834 HSEFPJMMKNHABB-UHFFFAOYSA-N 90.553 2.149 30 40 AEEB COc1cccc2cc(C#N)cnc12 83275975 OBYZRPNNWGILDV-UHFFFAOYSA-N 184.198 2.115 30 40 AEEB N#Cc1ccc(Cl)c(F)c1F 95932990 RMXBPYPAXHFJKB-UHFFFAOYSA-N 173.549 2.490 30 40 AEEB C/C=C/C(=O)c1cccc(F)c1C#N 306278655 GRSSOPOROVWTRK-DUXPYHPUSA-N 189.189 2.456 30 40 AEEB C#Cc1ccnc2c(OC)cccc12 685937145 JVJJBLDLJLPFBN-UHFFFAOYSA-N 183.210 2.225 30 40 AEEB O/N=C\c1cc(Cl)nc(Cl)c1 4695229 KYCMTKGZRVUCGM-OQFOIZHKSA-N 191.017 2.197 30 40 AEEB Cc1cc(C#N)c(C)s1 49685354 WVDRPXZCCUCIAF-UHFFFAOYSA-N 137.207 2.237 30 40 AEEB Cc1cc(NC(C)(C)C)ncc1C#N 72223964 KXNBFFZRCCVUPS-UHFFFAOYSA-N 189.262 2.472 30 40 AEEB N#CC(C#N)/N=N\c1ccccc1 79614088 KLMBASWITNCMTF-SEYXRHQNSA-N 170.175 2.186 30 40 AEEB CCOCc1cccc(OCC#N)c1 96525788 WRVCSACMIQUDOB-UHFFFAOYSA-N 191.230 2.125 30 40 AEEB O=C[C@@H]1CCCC(F)(F)C1 107265904 HQMNJENYWJGTDD-ZCFIWIBFSA-N 148.152 2.011 30 40 AEEB CSc1nc(Cl)c(C#N)s1 345347 HMVZRZHCGGGPFN-UHFFFAOYSA-N 190.680 2.390 30 40 AEEB Cc1cccc([C@@H]2CO2)c1 6071620 HLGUPCNLTKMZDU-VIFPVBQESA-N 134.178 2.066 30 40 AEEB C[C@H](C#N)C(=O)c1ccc(F)cc1 36935051 USLUDEAOTCLSEN-SSDOTTSWSA-N 177.178 2.168 30 40 AEEB Cc1c([N+](=O)[O-])ccc(Cl)c1C#N 79417791 UVBLYZRPSXSSQT-UHFFFAOYSA-N 196.593 2.428 30 40 AEEB Cc1ccc(F)cc1C#CCN(C)C 95632406 QCNJNUCZMQVKPK-UHFFFAOYSA-N 191.249 2.047 30 40 AEEB N#CCSC(F)(F)C(F)(F)F 95918290 DMFNOWINNSCFQM-UHFFFAOYSA-N 191.124 2.398 30 40 AEEB CC(C)(C)C(=O)C#C[Si](C)(C)C 196598348 WKMFMMRPEDMERL-UHFFFAOYSA-N 182.339 2.482 30 40 AEEB C#Cc1cccc2ncccc12 19722110 GFTBWCMHAKTOJY-UHFFFAOYSA-N 153.184 2.216 30 40 AEEB N#Cc1ccc2c(c1)CCCC2 32158051 TWDAXWPAXMGRAF-UHFFFAOYSA-N 157.216 2.437 30 40 AEEB C=C[C@@](C)(O)C(F)(F)C(F)(F)F 43464535 OSYCKSNAKWKYFD-SCSAIBSYSA-N 190.111 2.121 30 40 AEEB Cc1cc(F)cc(C#CC[C@@H](C)O)c1 95632281 MXJMAQOYVBEKJY-SNVBAGLBSA-N 192.233 2.257 30 40 AEEB C[C@H]1[C@@H]2C[C@H](C)[C@@H](C2)[C@@H]1C#N 239347204 MKFSLBADTQAFOB-SRQGCSHVSA-N 149.237 2.438 30 40 AEEB C=C1CCCN(Cc2cnoc2C)C1 575607209 WUAWWWKNXBKJQZ-UHFFFAOYSA-N 192.262 2.135 30 40 AEEB C=CC[C@@H](O)CCCC 2032391 UZGCMRVEDHLBGY-MRVPVSSYSA-N 128.215 2.114 30 40 AEEB COc1cc(C)c(CC#N)cc1C 2528059 XPKNQRIEXCGMHA-UHFFFAOYSA-N 175.231 2.378 30 40 AEEB in-vitro CC(C)CCO/N=C\c1ccncc1 4577919 CRGKERCSBLXMPN-LCYFTJDESA-N 192.262 2.478 30 40 AEEB O/N=C1\C[C@@H]2c3ccccc3C[C@@H]12 4811840 MLNPPBWZIDDDGN-PMBNAOTOSA-N 173.215 2.176 30 40 AEEB C=CCOc1ccc(F)cc1 32296728 ZBUDNSQUWYPTSR-UHFFFAOYSA-N 152.168 2.391 30 40 AEEB Cc1cccc(C#CCCO)c1C 53327682 OVMGRJNHWFLRJE-UHFFFAOYSA-N 174.243 2.037 30 40 AEEB CCCCN1C(=O)CC[C@@H]1CCC#N 218288388 NKFOVELWCXUHDI-JTQLQIEISA-N 194.278 2.081 30 40 AEEB C[C@H](OCc1ccccc1F)[C@H]1CO1 256054124 VAAGSCPLYARTSW-GZMMTYOYSA-N 196.221 2.130 30 40 AEEB CCC/C=C(/C=N/N=C(\N)S)CC 1628033 JNQRIIJOFFLNCF-JMFBPXTISA-N 199.323 2.353 30 40 AEEB O=CCc1coc2ccccc12 12370254 IDIWXBHNEVHKCY-UHFFFAOYSA-N 160.172 2.174 30 40 AEEB COc1ccc(C(=O)[C@H](C)C#N)cc1 34226848 OVHIJKWDNDCVOG-MRVPVSSYSA-N 189.214 2.038 30 40 AEEB Cc1cccc(C(C)(C)C#N)n1 71256046 APMBVCGUCYVIDL-UHFFFAOYSA-N 160.220 2.191 30 40 AEEB Cc1cc(/C=N/O)cnc1NC(C)C 72221954 JJGCAPIPJYZIFB-WUXMJOGZSA-N 193.250 2.018 30 40 AEEB Cc1ccnc2sc(C#N)c(N)c12 96529925 QWNIHPSTNBHPIA-UHFFFAOYSA-N 189.243 2.059 30 40 AEEB C/C(=N\O)c1ccc2c(c1)C[C@@H](C)O2 15923731 HAZVRAJCAJJYKW-MEEZGBQKSA-N 191.230 2.208 30 40 AEEB C=CCC[C@H](O)c1ccccn1 22015477 IUQLJSXDXHRIQO-JTQLQIEISA-N 163.220 2.081 30 40 AEEB N#Cc1cccc2c1[C@H]1C[C@@H]2CC1=O 45028022 YEHCZEYYZHCASJ-SCZZXKLOSA-N 183.210 2.102 30 40 AEEB O/N=C1/C[C@H]2C[C@H]1[C@@H]1CC3(CC3)[C@@H]21 104118112 FILDQPKYGJHZEO-BWKPFTAVSA-N 177.247 2.273 30 40 AEEB CC/C(N)=C/C(=O)c1ccccc1 104179808 NFBGQYOCXUCQOK-NTMALXAHSA-N 175.231 2.122 30 40 AEEB N#CC1(c2ccccc2N)CCC1 169836115 XMYUOVVYIJAQNY-UHFFFAOYSA-N 172.231 2.214 30 40 AEEB Cc1cccc(C)c1NC(=O)CS 152651 SDOBXTGJZQYLIQ-UHFFFAOYSA-N 195.287 2.172 30 40 AEEB C=C[C@@H](C)c1cccc(C=O)c1O 2048421 QHVIESXWEVIHFD-MRVPVSSYSA-N 176.215 2.494 30 40 AEEB C/C=C\C(=O)[C@@H](C)CC 14591970 ARJWAURHQDJJAC-NGAMADIESA-N 126.199 2.178 30 40 AEEB endogenous,in-man CC(C)=CC(C)(C)C=O 1598156 QJJLGDXUAXOUBP-UHFFFAOYSA-N 126.199 2.178 30 40 AEEB CC1=CC(=O)c2cc(C)ccc2C1=O 1673098 SRLBDWAAORRXIC-UHFFFAOYSA-N 186.210 2.320 30 40 AEEB C[C@H]1O[C@H]1c1ccc(F)cc1 22221140 CAZZJCNYSROITF-HZGVNTEJSA-N 152.168 2.286 30 40 AEEB in-vitro C=C1CC2(CCCCC2)OC1=O 25987798 IIBYNQIZDCDJIS-UHFFFAOYSA-N 166.220 2.192 30 40 AEEB CC(=O)[C@@H](C#N)c1ccccc1C 36930473 VCCNOAFOXWPURG-LLVKDONJSA-N 173.215 2.191 30 40 AEEB C=CCN1N=C(C)CC1(C)C 549912 YKNAXHOSXJWGCO-UHFFFAOYSA-N 152.241 2.033 30 40 AEEB Cc1ccccc1[C@]1(C)CO1 55032416 GHSOOKMOCSBFRI-JTQLQIEISA-N 148.205 2.240 30 40 AEEB CC(=N)/C(C#N)=N\Nc1ccccc1 103399073 ODNJSVMUVGXTFY-GWZXEQTKSA-N 186.218 2.018 30 40 AEEB O/N=C1/CCSc2ccccc21 4498780 RARVWGVWROHFMP-NTMALXAHSA-N 179.244 2.361 30 40 AEEB CCCOc1ccc(OC)cc1C#N 225287800 NGFVADHSOSGABY-UHFFFAOYSA-N 191.230 2.356 30 40 AEEB N#Cc1cc(C#N)c(Cl)nc1Cl 384885 JWVLIQKMDXWUFT-UHFFFAOYSA-N 198.012 2.132 30 40 AEEB in-vitro C#CCNc1ccccc1Cl 38803913 DJMJZIPKJLFZGW-UHFFFAOYSA-N 165.623 2.385 30 40 AEEB O/N=C/c1c[nH]c2cc(F)ccc12 83302152 CJKVHPKJDNKHQS-LFYBBSHMSA-N 178.166 2.115 30 40 AEEB C=CCc1cc(Cl)cc(CO)c1O 216778484 GUTBSAJBXAPVHI-UHFFFAOYSA-N 198.649 2.266 30 40 AEEB C/C(=N/N(C)C)c1cc(F)cc(F)c1 261508785 WXGDZBNXEZAJOF-QPEQYQDCSA-N 198.216 2.250 30 40 AEEB C=C(C)[C@H]1CC=C(C)[C@H](N)C1 3171734 QVNFAYCKTIZINB-VHSXEESVSA-N 151.253 2.246 30 40 AEEB C=C[C@@H]1CCC[C@H]1CC(=O)O 5377594 DHSDKSDGRKEGOK-SFYZADRCSA-N 154.209 2.063 30 40 AEEB N#CCc1ccc2occc2c1 44369594 LAUKCBLGPOGMJR-UHFFFAOYSA-N 157.172 2.499 30 40 AEEB CCCCCCCCC[C@@H](O)CO 1696865 BUMVVNKGNPPUME-LLVKDONJSA-N 188.311 2.480 30 40 AEEB CCCC[C@H](ON=C(C)C)C(=O)O 5553374 RWZPGQYFIRIGPB-QMMMGPOBSA-N 187.239 2.042 30 40 AEEB in-vitro O/N=C1\CCc2cc3c(cc21)CCC3 17259381 WWSUHMFQLNZTPL-OUKQBFOZSA-N 187.242 2.300 30 40 AEEB COc1ccccc1C1(C#N)CC1 31773347 VUEKQWHCWVLVDY-UHFFFAOYSA-N 173.215 2.250 30 40 AEEB N#CCc1ncc(Cl)cc1Cl 38234793 TYBLRLLFBCFUOE-UHFFFAOYSA-N 187.029 2.454 30 40 AEEB in-vitro N#CC1(c2cccs2)CC1 52901746 MYGAGSPFIYMVTG-UHFFFAOYSA-N 149.218 2.303 30 40 AEEB N#CCOc1ccc(F)c(F)c1F 95733849 SCKOBRLNYIOZRV-UHFFFAOYSA-N 187.120 2.006 30 40 AEEB N#CC1C[C@H]2CC[C@@H](C1)C2 217610494 KGCPKRBEDIZLFI-JVHMLUBASA-N 135.210 2.336 30 40 AEEB CC[C@](C)(CC(C#N)C#N)C(C)=O 5226464 MHSIZUBMDRTPFJ-SNVBAGLBSA-N 178.235 2.045 30 40 AEEB C=CC[C@H](O)c1ccc2c(c1)OCO2 5426713 QFBKADULYGBKQY-VIFPVBQESA-N 192.214 2.025 30 40 AEEB C[C@H](CC#N)n1cc(Cl)cn1 12394475 LWFIZOLZYRWLSW-ZCFIWIBFSA-N 169.615 2.011 30 40 AEEB Fc1cc(F)c2c(c1)[C@H]1O[C@H]1CC2 16083205 KVJPPMVAVGSMGH-VHSXEESVSA-N 182.169 2.351 30 40 AEEB C=CCOc1ccc(Cl)c(N)c1 32007733 JUTYPFLQWUPHNQ-UHFFFAOYSA-N 183.638 2.487 30 40 AEEB C[C@H](O)CC#Cc1ccc(Cl)cc1 59410201 FQAXMDQIDIFVIM-VIFPVBQESA-N 194.661 2.462 30 40 AEEB N#CCCC(F)(F)C(F)(F)F 80441139 XEJRGCHSIGQKAH-UHFFFAOYSA-N 173.084 2.488 30 40 AEEB C#CCNC[C@@H]1C[C@@H]1c1ccccc1 85395251 NLGGCNXUESMNGL-QWHCGFSZSA-N 185.270 2.013 30 40 AEEB C=CCC1C(=O)CC(C)(C)CC1=O 100938090 BTNZTGPJWZBPOJ-UHFFFAOYSA-N 180.247 2.137 30 40 AEEB O/N=C1/CC[C@H]2CCC[C@H]1C2 103692625 JQFMMZYYTWZDBQ-TWEHFBLQSA-N 153.225 2.417 30 40 AEEB CCCCB1OCC(C)(C)CO1 196281119 JIEQTBJOONVBOH-UHFFFAOYSA-N 170.061 2.348 30 40 AEEB C=CC[C@@](C)(O)CC[C@@](C)(O)CC=C 17327403 SUGURHSYSLGELB-TXEJJXNPSA-N 198.306 2.421 30 40 AEEB CCC(=O)[C@H](C#N)c1cccc(F)c1 36931244 QEHBKWJQTCFXDX-SNVBAGLBSA-N 191.205 2.412 30 40 AEEB N#Cc1ccc(-c2ccn[nH]2)s1 101046599 ZZPRDLUZRJIQMB-UHFFFAOYSA-N 175.216 2.010 30 40 AEEB Cc1ccc(C#N)c(NCC2CC2)n1 44419348 LNYGRLPLIHHAJD-UHFFFAOYSA-N 187.246 2.084 30 40 AEEB C=CC[C@H](O)c1ccc(N(C)C)cc1 83141914 VEEHFQUNHYSWHV-LBPRGKRZSA-N 191.274 2.362 30 40 AEEB C#CCn1cc(-c2ccc(C)cc2)cn1 85391580 VQTNQCYWGPRWEE-UHFFFAOYSA-N 196.253 2.492 30 40 AEEB CC(=O)Nc1ccc(C#N)c(Cl)c1 68059 FTXJCLDIIINVFE-UHFFFAOYSA-N 194.621 2.170 30 40 AEEB C=C(C)[C@H]1CCC(=C)[C@H](O)C1 14588414 PNVTXOFNJFHXOK-VHSXEESVSA-N 152.237 2.280 30 40 AEEB endogenous,in-man CC(C)C(=O)c1ccc(C#N)cc1 39648268 IJQQLTRUDWNWRQ-UHFFFAOYSA-N 173.215 2.397 30 40 AEEB N#Cc1ccc2cccc(O)c2c1 71256883 WBONGMFKXUSKAI-UHFFFAOYSA-N 169.183 2.417 30 40 AEEB N#Cc1c(C2CCCCC2)noc1N 83967222 HXVYEEGGZBTQEG-UHFFFAOYSA-N 191.234 2.176 30 40 AEEB CC(=O)/C=C\CC(C)C 31425446 RSNMTAYSENLHOW-XQRVVYSFSA-N 126.199 2.178 30 40 AEEB C=C(Cl)CNCC(=C)Cl 31629214 LNGRWXHRNYWIHW-UHFFFAOYSA-N 166.051 2.081 30 40 AEEB N#CCc1ccc(C(F)(F)F)nc1 40186607 MUURVYOEMFYHRI-UHFFFAOYSA-N 186.136 2.166 30 40 AEEB in-vitro O=CCc1cc(Cl)ccc1F 43502211 ZOFOZNISPXTKCH-UHFFFAOYSA-N 172.586 2.221 30 40 AEEB COc1cccc2sc(C#N)nc12 45238087 NNVOWTIUIOZIKH-UHFFFAOYSA-N 190.227 2.177 30 40 AEEB O/N=C/c1cnc2ccccc2c1 2530075 UDWKFPQPWSWXHC-KPKJPENVSA-N 172.187 2.043 30 40 AEEB C=C(C)[C@@H]1CC[C@H](C)C[C@H]1O 3860538 ZYTMANIQRDEHIO-LPEHRKFASA-N 154.253 2.360 30 40 AEEB endogenous,in-man N#Cc1ccc2[nH]c(=S)[nH]c2c1 34122986 JJKFHPCWCOXSPU-UHFFFAOYSA-N 175.216 2.097 30 40 AEEB C[C@H]1O[C@@H]1[C@]1(C)CC[C@@]2(C)O[C@@H]2C1 104372229 VLFJPNTWKSJSRR-KAMPLNKDSA-N 182.263 2.121 30 40 AEEB C=CCNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 105699908 NCOHBIAOYVSTBI-GARJFASQSA-N 193.290 2.115 30 40 AEEB C[P@@]1(=O)CC[C@@]23CCCC[C@]21O3 1561378 QNXKIYUJKXCUHL-YGOYTEALSA-N 186.191 2.422 30 40 AEEB COc1ccccc1[C@@H]1C[C@H]1C#N 41198607 WCLNQJRDOAPXQC-WCBMZHEXSA-N 173.215 2.322 30 40 AEEB CN(C)/C=C\C(=O)c1ccsc1 100859967 CDOOQLDZGMQWQC-HYXAFXHYSA-N 181.260 2.006 30 40 AEEB C1=CO[C@H](/C=N/c2ccccn2)CC1 104365931 GDPKXXOOTHVUFB-YWEFTTLKSA-N 188.230 2.477 30 40 AEEB C[N+](C)(C)/C=C/C(=O)c1ccccc1 157963 PCFOCOYJFHTSOM-MDZDMXLPSA-N 190.266 2.089 30 40 AEEB CC(=O)c1ccc(CC#N)s1 169451 RTCOCAXVCVPSRL-UHFFFAOYSA-N 165.217 2.017 30 40 AEEB in-vitro Cc1ncc(C#N)n1Cc1ccccc1 13281805 BIJDVPJAKXEFBQ-UHFFFAOYSA-N 197.241 2.112 30 40 AEEB COc1ccc(CCCC=O)cc1 19728729 CIVSDAZZSGAFFX-UHFFFAOYSA-N 178.231 2.217 30 40 AEEB CC[C@H](C=O)c1ccc(OC)cc1 32007120 GPULQHOSWTWAIQ-SECBINFHSA-N 178.231 2.388 30 40 AEEB CCC(=O)[C@@H](C#N)c1ccccc1F 49671534 SHHWDHVRQSAINT-VIFPVBQESA-N 191.205 2.412 30 40 AEEB C=CCc1cc(C)cc(OC)c1O 52064441 ZVOWVWZBDTZSEJ-UHFFFAOYSA-N 178.231 2.438 30 40 AEEB in-vitro C=C1CC[C@@](C)(C(=O)C(=O)O)C1(C)C 72207026 DBPXULKZAUKSKC-NSHDSACASA-N 196.246 2.023 30 40 AEEB CCC1(C#N)CCCC1 75520764 BKMKLODHNSECBK-UHFFFAOYSA-N 123.199 2.480 30 40 AEEB in-vitro Cc1cc(F)ccc1C#CCCCO 95632326 CCUFKAIZPLCOOA-UHFFFAOYSA-N 192.233 2.258 30 40 AEEB Cc1cc(C)c(C#C[C@@H](C)O)cc1C 95633874 CWNSLGUTHPCAKS-GFCCVEGCSA-N 188.270 2.344 30 40 AEEB CSc1nsc(C)c1C#N 168497 BXRQKXBJUUQKRM-UHFFFAOYSA-N 170.262 2.045 30 40 AEEB Cc1cccc(Cl)c1OC[C@@H]1CO1 4995185 GOXHFCVZSAKGPI-QMMMGPOBSA-N 198.649 2.426 30 40 AEEB N/N=C/c1ccc(Cl)c(Cl)c1 5889614 YQLRALIFVMSFSX-NYYWCZLTSA-N 189.045 2.286 30 40 AEEB CC(C)[C@H](C#N)c1ccccn1 39255703 AXKIKQXQOGBGKD-VIFPVBQESA-N 160.220 2.345 30 40 AEEB C/C=C(/CC)[C@](C)(C#N)C(=O)OCC 1713988 WAVPTSGBHYXWFQ-GWZUUTHWSA-N 195.262 2.436 30 40 AEEB C[C@H]1CCCC[C@H]1C=O 39256153 BXRDRWXTTQUDAR-YUMQZZPRSA-N 126.199 2.012 30 40 AEEB in-vitro Cc1ccc(CCS)cc1 58517629 WAERHCBCNBDZCF-UHFFFAOYSA-N 152.262 2.467 30 40 AEEB CC(C)(C)C[C@@]1(C)CO1 1683650 WZHRVCOCPMCGEA-QMMMGPOBSA-N 128.215 2.212 30 40 AEEB CC(=O)c1ccc(/N=C/N(C)C)cc1 5943889 NDLZNSGHNYVFJS-XYOKQWHBSA-N 190.246 2.111 30 40 AEEB C=C[C@@H](Cc1ccc(F)cc1)C(=O)O 83328433 UGMPZKAPDKYEHR-VIFPVBQESA-N 194.205 2.255 30 40 AEEB Cc1ccc(/C=N/O)cc1Cl 100479549 RRTZECQXPJOCGM-BJMVGYQFSA-N 169.611 2.457 30 40 AEEB N/N=C/c1c(Cl)cccc1Cl 165698 BDYTWFKXYPSYJZ-NYYWCZLTSA-N 189.045 2.286 30 40 AEEB C=C(C)CN(C)CC(=C)C 1607353 SZTLNSMSDRAAJP-UHFFFAOYSA-N 139.242 2.070 30 40 AEEB O/N=C1/CCSc2ccc(F)cc21 15924182 KFYMDOOXSJOTNI-FLIBITNWSA-N 197.234 2.500 30 40 AEEB CN(C)/C=N/c1ccc(F)cc1 18042742 ZUXFGHXKHKTCRP-YRNVUSSQSA-N 166.199 2.047 30 40 AEEB Cc1ccc(C(=O)CC#N)cc1F 19440598 FGZGIINFPPEXEQ-UHFFFAOYSA-N 177.178 2.231 30 40 AEEB in-vitro COc1c(F)cc(C#N)cc1Cl 2527789 DMZLTRBVBZNQKR-UHFFFAOYSA-N 185.585 2.359 30 40 AEEB CC(=O)/C=C1\Cc2ccccc21 4273546 HSWMQRVHOHJXTQ-UXBLZVDNSA-N 158.200 2.215 30 40 AEEB C=C1CCOC(C)(C)C1 36437516 SYWFPHXAKJTWQT-UHFFFAOYSA-N 126.199 2.132 30 40 AEEB O=C[C@@H](c1ccccc1)C1CC1 41167567 OTUUNQCLWRFRSL-NSHDSACASA-N 160.216 2.379 30 40 AEEB N#Cc1noc2cc(Cl)ccc12 75568894 LZMFUWRWGMVWHK-UHFFFAOYSA-N 178.578 2.353 30 40 AEEB CC(=O)/C(Cl)=N/Nc1ccccc1 100948065 PYMVUVGFFYXCSY-XFXZXTDPSA-N 196.637 2.240 30 40 AEEB Cc1nc(-c2ccncc2)ccc1C#N 47216197 XZUGSOQNQVBUTL-UHFFFAOYSA-N 195.225 2.324 30 40 AEEB N#Cc1cccc2cccc(O)c12 71256685 IJRMVHNNIXIBOI-UHFFFAOYSA-N 169.183 2.417 30 40 AEEB C=C1C[C@@H]2C=C[C@H]1C2 8100988 WTQBISBWKRKLIJ-YUMQZZPRSA-N 106.168 2.139 30 40 AEEB Cc1nccn1Cc1cccc(C#N)c1 19431823 HMXUYPBDUYSWMA-UHFFFAOYSA-N 197.241 2.112 30 40 AEEB CC(C)c1cc(O)ccc1C#N 39103794 AMZJQKPUROMHDZ-UHFFFAOYSA-N 161.204 2.387 30 40 AEEB in-vitro Cc1ccc(COC[C@H]2CO2)cc1C 95096178 ZNXWGPUWLKTNJV-LBPRGKRZSA-N 192.258 2.219 30 40 AEEB CC(C)(CO)/N=C\c1ccc(F)cc1 100523427 VCXKDQUNQXMEBN-QPEQYQDCSA-N 195.237 2.016 30 40 AEEB CCc1cccc(C)c1C#N 2169304 CTDSMBHUQCGSOQ-UHFFFAOYSA-N 145.205 2.429 30 40 AEEB O/N=C1\C[C@@H]2c3ccccc3C[C@H]12 4811841 MLNPPBWZIDDDGN-WMFWPYABSA-N 173.215 2.176 30 40 AEEB NC(=S)/N=C\C=C\c1ccccc1 17002796 XYTYQYCZUSYNRD-JHLWKMQHSA-N 190.271 2.014 30 40 AEEB CN(CCC#N)Cc1ccsc1 35123779 VEINUXWIFYRIFB-UHFFFAOYSA-N 180.276 2.094 30 40 AEEB COc1ccc(CCS)cc1OC 39307125 YOKBSBKRGYWYIY-UHFFFAOYSA-N 198.287 2.176 30 40 AEEB C#CCSc1cccc(C(=O)O)c1 69977470 GQMDRCWQRMEHAZ-UHFFFAOYSA-N 192.239 2.110 30 40 AEEB in-vitro C=CC[C@H](O)c1nc(C)cs1 133650423 KPRARBAGGPBYNO-ZETCQYMHSA-N 169.249 2.061 30 40 AEEB O=C[C@@H]1C[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C1 250534054 WIAAKUABMFXNEH-RCZSTQMZSA-N 164.248 2.258 30 40 AEEB COc1ccc(C2CC2)cc1C#N 261178186 DBQGIXGONXHNPC-UHFFFAOYSA-N 173.215 2.444 30 40 AEEB CCCCCCC=NO 263593680 BNYNJIKGRPHFAM-UHFFFAOYSA-N 129.203 2.417 30 40 AEEB COc1cc(C(=O)CC#N)ccc1C 2579786 BNWVAWRTVFIPRV-UHFFFAOYSA-N 189.214 2.100 30 40 AEEB CCSCCCC#N 19870198 LTLVEIPJKHUJEG-UHFFFAOYSA-N 129.228 2.043 30 40 AEEB in-vitro N#CCCCNC1CCCCC1 20035647 CRTGYWXMTBKOSO-UHFFFAOYSA-N 166.268 2.212 30 40 AEEB C=CC[C@H](C)/C=C(/C)CO 38185050 YBRHBMHQQIEOOL-HWPCKVLBSA-N 140.226 2.137 30 40 AEEB N#Cc1ccc(CNC2CCC2)cc1 44481732 VLCDEAIAOQTLPO-UHFFFAOYSA-N 186.258 2.200 30 40 AEEB CCCCCC(=N/O)/C(C)=N\O 104371354 QWZWEPGZEVKURL-XOHWUJONSA-N 172.228 2.247 30 40 AEEB O=C[C@H]1CCCC(F)(F)C1 107265901 HQMNJENYWJGTDD-LURJTMIESA-N 148.152 2.011 30 40 AEEB CCOC(=O)c1cccc(C)c1C#N 238265804 MTDGWEROEFKJAH-UHFFFAOYSA-N 189.214 2.043 30 40 AEEB CCc1c(C#N)c(=O)oc2ccccc12 39194515 MEXDLKPPFQVZQB-UHFFFAOYSA-N 199.209 2.227 30 40 AEEB N#CCC(=O)c1ccc(Cl)s1 39244399 WWPVLUBBUYIFPK-UHFFFAOYSA-N 185.635 2.498 30 40 AEEB in-vitro CO[C@@H](C#N)c1ccccc1C 85091021 JKFVAFQAJCLEBE-JTQLQIEISA-N 161.204 2.206 30 40 AEEB Cc1cccc(C#CCN(C)C)c1C 95632035 YMQURBFQAQTRRW-UHFFFAOYSA-N 187.286 2.217 30 40 AEEB CC(C)Cc1ncc(C#N)c(Cl)n1 106872699 HXBONELPTUTCNE-UHFFFAOYSA-N 195.653 2.200 30 40 AEEB CC(C)C1(C(=O)O)CCC(=NO)CC1 217635734 UUYFKXCTJPZFDU-UHFFFAOYSA-N 199.250 2.118 30 40 AEEB COc1c(F)cc(F)cc1CC#N 39712979 YAWLARKCOONWAL-UHFFFAOYSA-N 183.157 2.039 30 40 AEEB N#Cc1cnc2cccnc2c1Cl 95534975 LBJBQKHZRGKNME-UHFFFAOYSA-N 189.605 2.155 30 40 AEEB CC(C)(Cc1ccccc1)NCC#N 231403860 MPPDZKBMBLBQCH-UHFFFAOYSA-N 188.274 2.121 30 40 AEEB in-vitro C=C(C)c1ccccn1 5195282 MJKIORXNEJFOPX-UHFFFAOYSA-N 119.167 2.115 30 40 AEEB in-vitro CC1=CCC[C@H](C#N)C1 75520115 VPHBOFGVMJNACH-QMMMGPOBSA-N 121.183 2.256 30 40 AEEB Cc1nc2nc(C#N)ccc2c(C)c1C 95533182 SPCZUPLVAVBVMN-UHFFFAOYSA-N 197.241 2.427 30 40 AEEB Cc1ccc(C#C[C@H](C)O)c(C)c1 95633518 OESRUDYMCDZOJB-NSHDSACASA-N 174.243 2.036 30 40 AEEB CCCN(CCC)CC(C)(C)C=O 1622182 NXXKEJGMXCXBBI-UHFFFAOYSA-N 185.311 2.334 30 40 AEEB CC(C)Cn1cccc1C#N 34100585 VTTRYBOMGDNLDX-UHFFFAOYSA-N 148.209 2.016 30 40 AEEB C=C1C[C@@H]2C=C[C@@H]1C2 100060593 WTQBISBWKRKLIJ-JGVFFNPUSA-N 106.168 2.139 30 40 AEEB Cc1cc2cc(C#N)c(=O)[nH]c2cc1C 11956338 RVBSJPGBIUEEMF-UHFFFAOYSA-N 198.225 2.017 30 40 AEEB C=CCOC(=O)/C=C\c1ccccc1 14652225 KCMITHMNVLRGJU-HJWRWDBZSA-N 188.226 2.429 30 40 AEEB endogenous,in-man COc1cc(C)c(CC#N)c(C)c1 84911129 HSOYUTHESHEZJL-UHFFFAOYSA-N 175.231 2.378 30 40 AEEB CC(=O)/C(C)=N\Nc1ccccc1 100059721 HUHADASXDUCZMY-FLIBITNWSA-N 176.219 2.063 30 40 AEEB CC1(C)[C@@H]2C[C@H]3O[C@@]3(C)C[C@H]21 100297612 AGHSZSJVJPSERC-DQUBFYRCSA-N 152.237 2.210 30 40 AEEB C[C@H](C#N)c1ccccc1[N+](=O)[O-] 3847688 XKNLFIOYDUJHCX-SSDOTTSWSA-N 176.175 2.222 30 40 AEEB NC(=S)/N=C/C=C\c1ccccc1 4758510 XYTYQYCZUSYNRD-OTIJGBKASA-N 190.271 2.014 30 40 AEEB C/C(=N/O)c1cc(Cl)ccc1O 101156639 HKBDZIHVULROIL-YHYXMXQVSA-N 185.610 2.244 30 40 AEEB N#CC1(c2ccc(F)cn2)CCC1 307297786 SNBOUYXTTHJDQB-UHFFFAOYSA-N 176.194 2.166 30 40 AEEB C=CC[C@@H](C)C=C 1609503 JXENLILXUMZMFC-ZETCQYMHSA-N 96.173 2.385 30 40 AEEB Cc1cc2ccccn2c1C#N 3193521 DFRPPHJKNIVZJD-UHFFFAOYSA-N 156.188 2.119 30 40 AEEB COc1cc2c(cc1C)[C@H](C#N)C2 3848160 CMYMGLYZLOQEKJ-VIFPVBQESA-N 173.215 2.167 30 40 AEEB C=C1[C@H]2CC[C@](C(=O)O)(C2)C1(C)C 4046558 ZZGALJOLYVMECF-GZMMTYOYSA-N 180.247 2.454 30 40 AEEB C=C(C)C/N=C/[C@H]1CCC=CO1 17301797 SPZWPMIMBHOWKX-MXBGMFSPSA-N 165.236 2.326 30 40 AEEB Cc1ccc([C@@H](C#N)N(C)C)cc1 19934152 CPSAPSYUIZSBCV-LLVKDONJSA-N 174.247 2.121 30 40 AEEB C[C@H](S)c1ccco1 32163924 PIIMQPHZYYVEMS-YFKPBYRVSA-N 128.196 2.270 30 40 AEEB endogenous,in-man CCOC(=O)[C@]1(CC)OC12CCCC2 86166098 CNLGNTWXGJHWDP-NSHDSACASA-N 198.262 2.041 30 40 AEEB CCc1ccc(C#CCN(C)C)cc1 95632175 SLNZZNUJXMMXIW-UHFFFAOYSA-N 187.286 2.162 30 40 AEEB N#CCc1cc(F)c(F)c(F)c1F 2382107 XJZKJYAPEYUEHS-UHFFFAOYSA-N 189.111 2.309 30 40 AEEB C[S+](C)Cc1ccccc1 4983093 DHXJFECNLYYCDM-UHFFFAOYSA-N 153.270 2.065 30 40 AEEB CC(C)c1ccc(C#CC(=O)O)cc1 32008017 VBVBTWDOGTWARN-UHFFFAOYSA-N 188.226 2.246 30 40 AEEB CCOc1c(F)cc(F)cc1CC#N 38529932 PGZSLPMOMUHFCW-UHFFFAOYSA-N 197.184 2.430 30 40 AEEB C=CCc1cccc(C(=O)OC)c1 39017649 LBALXZYFQJNUIY-UHFFFAOYSA-N 176.215 2.202 30 40 AEEB CSc1ccccc1OC[C@@H]1CO1 39255290 BVPTWWOAYRPTPY-QMMMGPOBSA-N 196.271 2.186 30 40 AEEB C=C(C)Cc1cccc(OC)n1 43209566 FFMSLHYVXOTZRA-UHFFFAOYSA-N 163.220 2.209 30 40 AEEB C/C=C/C(=O)C#Cc1ccccc1 137326267 JVFQHXGHLZGVQY-QHHAFSJGSA-N 170.211 2.183 30 40 AEEB C=C1C[C@H]2C=C[C@@H]1C2 1592403 WTQBISBWKRKLIJ-HTQZYQBOSA-N 106.168 2.139 30 40 AEEB Cc1cc(C)nc(SCCC#N)n1 5926556 PCCWKSKQQGFJSS-UHFFFAOYSA-N 193.275 2.099 30 40 AEEB CCc1ccccc1NC(=O)CS 6451170 AZVWMYITXUHEMQ-UHFFFAOYSA-N 195.287 2.117 30 40 AEEB Cc1nc2ccccc2n1CCC#N 11535674 OKPRJLQPVVMRMX-UHFFFAOYSA-N 185.230 2.258 30 40 AEEB C=CC[n+]1cccc2cccc(O)c21 36381094 JWPQSPJDWCVDDB-UHFFFAOYSA-O 186.234 2.019 30 40 AEEB C#CCn1cc(C#N)c2ccccc21 84859828 MARULOGJPGSFAG-UHFFFAOYSA-N 180.210 2.146 30 40 AEEB COc1cccc(-n2cccc2C#N)c1 223735612 WTNYFWNOUTXVLZ-UHFFFAOYSA-N 198.225 2.358 30 40 AEEB O=CCCCc1ccccc1 2017345 NHFRGTVSKOPUBK-UHFFFAOYSA-N 148.205 2.208 30 40 AEEB in-vitro CC1(C)C[C@](C=O)(CCC#N)CCO1 5425296 GNFZNWGSMPERSH-NSHDSACASA-N 195.262 2.064 30 40 AEEB CCCC[C@@H](S)CS 5485912 FHNYITPJJXPJHV-ZCFIWIBFSA-N 150.312 2.405 30 40 AEEB CC(=O)/C=C/C=C\c1ccco1 8612857 SGYAMNNIKRWVKZ-JGJYBARTSA-N 162.188 2.438 30 40 AEEB CC(C)=C=CC(C)(C)C=O 37593882 GXEWBIQPHGAUNV-UHFFFAOYSA-N 138.210 2.333 30 40 AEEB CC(=O)/C=C/[C@@H]1C[C@H]2C=C[C@H]1C2 100122806 PJNSTJMFXBGTIM-LPFUPQTASA-N 162.232 2.344 30 40 AEEB Cc1cccc(-n2cnc(C#N)c2)c1 217745714 DIIDISRPHJLEHP-UHFFFAOYSA-N 183.214 2.052 30 40 AEEB CC(=O)/C=C/[C@H]1[C@H](CC#N)C1(C)C 5030900 LFKPACAWRPPFRA-AWAZDUCLSA-N 177.247 2.317 30 40 AEEB CC(/C=C/c1ccc(O)cc1)=N/O 101376833 AOIRAUWUJSIHDZ-HKBOBWAKSA-N 177.203 2.256 30 40 AEEB C=CC[C@@H](O)c1cccc([N+](=O)[O-])c1 116424171 JZWXJOKYHHHXBB-SNVBAGLBSA-N 193.202 2.204 30 40 AEEB CCOc1cccc(/C(Cl)=N/O)c1 196028279 MCVBSWAELGJUKG-LUAWRHEFSA-N 199.637 2.460 30 40 AEEB C[C@@H](F)COc1ccccc1C#N 212795896 IFRJFSXQVAMQEL-MRVPVSSYSA-N 179.194 2.295 30 40 AEEB C=CCOc1ccc(/C=N\O)cc1 4550973 GYEZCKVBVYAGCR-FLIBITNWSA-N 177.203 2.060 30 40 AEEB O/N=C1\C[C@H]2c3ccccc3C[C@H]12 4811844 MLNPPBWZIDDDGN-UIMDQTJZSA-N 173.215 2.176 30 40 AEEB C=C(C)[C@H](O)c1ccccc1 5158329 ZGYBYYJGIKPBFD-JTQLQIEISA-N 148.205 2.296 30 40 AEEB C#C[C@@]1(O)C[C@H](C(C)C)CC[C@@H]1C 12243716 UNRBJPBPUKHWSA-QJPTWQEYSA-N 180.291 2.443 30 40 AEEB CC(C)C[C@@H](C)C#N 37245471 COXCGWKSEPPDAA-SSDOTTSWSA-N 111.188 2.192 30 40 AEEB CC(C)(C#N)Nc1cccnc1Cl 38293067 ALYIXYJFIHMYDQ-UHFFFAOYSA-N 195.653 2.449 30 40 AEEB CC1=C[C@@H](C)[C@@H](C)[C@H](C=O)C1 4582601 DEMWVPUIZCCHPT-BBBLOLIVSA-N 152.237 2.424 30 40 AEEB COc1cc(Cl)cc(C#N)c1OC 57339946 ZZIZMOQWAOESKA-UHFFFAOYSA-N 197.621 2.229 30 40 AEEB C1CC[C@@]23CCC[C@]2(C1)O3 16929969 ZZKRNOXWEJZPPC-DTORHVGOSA-N 138.210 2.252 30 40 AEEB COc1cc(C)ccc1C(=O)CC#N 106679545 BEPHXJXAOLJNCK-UHFFFAOYSA-N 189.214 2.100 30 40 AEEB C=CCn1c(C(C)=O)cc(C#N)c1C 78404462 BAFYYZKRVDEYGK-UHFFFAOYSA-N 188.230 2.057 30 40 AEEB O/N=C/c1ccc(Cl)s1 112364 BSCXOEKTNDPEQX-XVNBXDOJSA-N 161.613 2.210 30 40 AEEB N#CCOc1cccc2cc[nH]c12 2382947 BFLZDIZKCIZTFL-UHFFFAOYSA-N 172.187 2.070 30 40 AEEB in-vitro N#CCn1ccc2cc(Cl)cnc21 144217381 QJAAIPGFDSJPRT-UHFFFAOYSA-N 191.621 2.213 30 40 AEEB C[C@H](CCC#N)NC(=O)OC(C)(C)C 39091210 CRAXYOAUJIFNES-MRVPVSSYSA-N 198.266 2.203 30 40 AEEB C[C@@H](O)C#Cc1cc(F)cc(Cl)c1 95633322 MZHACSIOKGZEPQ-SSDOTTSWSA-N 198.624 2.211 30 40 AEEB C=C1C[C@H]2C=C[C@H]1C2 100060587 WTQBISBWKRKLIJ-SFYZADRCSA-N 106.168 2.139 30 40 AEEB CCOc1ccc(C#N)c(F)c1F 2541341 NVCHMZSUFSRXTF-UHFFFAOYSA-N 183.157 2.235 30 40 AEEB in-vitro C=CCOc1cccc(C#N)c1 19517959 IHOJPPONCOCFOU-UHFFFAOYSA-N 159.188 2.123 30 40 AEEB COc1c(C#N)cnc2ccccc12 36913383 JYQMTEGQTKXOTK-UHFFFAOYSA-N 184.198 2.115 30 40 AEEB in-vitro C=C1OC(=O)OC12CCCCC2 53013 CJCSXIURLVVZLZ-UHFFFAOYSA-N 168.192 2.370 30 40 AEEB CN(C)/C(Cl)=N/c1ccccc1 4219062 GEMHFKXPOCTAIP-PKNBQFBNSA-N 182.654 2.475 30 40 AEEB in-vitro CC(C)(C)NCc1cccc(C#N)c1 22166351 OTJNHRHFBOPRJW-UHFFFAOYSA-N 188.274 2.446 30 40 AEEB O=C(/C=C/O)C1CCCCC1 100480947 MEDOVTJJBRSVKD-VOTSOKGWSA-N 154.209 2.208 30 40 AEEB in-vitro C/C(CC(C)(C)C)=N\O 104040998 IWDLVICCHFPHJQ-SOFGYWHQSA-N 129.203 2.273 30 40 AEEB N#CC1CC(C(F)(F)F)C1 606301465 VRMDYBHMHOZRRF-UHFFFAOYSA-N 149.115 2.098 30 40 AEEB N#Cc1cc(-c2ccc(F)cc2)no1 351779 FUCBRDIYPWQFKD-UHFFFAOYSA-N 188.161 2.352 30 40 AEEB C[C@@H]1C[C@@H]2C[C@H]1[C@H](C#N)[C@@H]2C 3882234 MKFSLBADTQAFOB-VVULQXIFSA-N 149.237 2.438 30 40 AEEB O/N=C1\CCC[C@@H]2CCC[C@@H]12 8649166 QNDSJLBANFUPIE-KDPFSQANSA-N 153.225 2.417 30 40 AEEB CCC[C@@H](C#N)NC(=O)OC(C)(C)C 39091184 JAPNURWNRSWJTO-QMMMGPOBSA-N 198.266 2.203 30 40 AEEB CCCCc1[nH]c(N)c(C#N)c1C 77011342 TXRRQGXSZLWHID-UHFFFAOYSA-N 177.251 2.120 30 40 AEEB [N-]=[N+]=Nc1ccc(CCO)cc1 113465887 NASVKGVQQLAHPV-UHFFFAOYSA-N 163.180 2.163 30 40 AEEB CC[C@@H](CC#N)n1cc(Cl)cn1 12395783 DGDXVLPJSVNLHG-QMMMGPOBSA-N 183.642 2.401 30 40 AEEB CC(=O)CC(C)(C)/N=C(/C)S 13686441 OAXDWFJCBLXUNH-UHFFFAOYSA-N 173.281 2.092 30 40 AEEB COc1ccc2cnccc2c1C#N 82768425 VWYXCWASUZDBPK-UHFFFAOYSA-N 184.198 2.115 30 40 AEEB C=C(C)[C@H]1CC[C@@]2(C)N[C@@H]2C1 169797734 VZDOAGOKIUOLFX-IVZWLZJFSA-N 151.253 2.093 30 40 AEEB C=CC(=O)c1cc(C)c(O)c(C)c1 1680941 CJATWLDWROCFNW-UHFFFAOYSA-N 176.215 2.378 30 40 AEEB Cc1cnn(Cc2ccc(C#N)cc2)c1 12399108 NGCAXKPJNISBOJ-UHFFFAOYSA-N 197.241 2.112 30 40 AEEB C/C(CCc1ccc(O)cc1)=N\O 14503333 QSZRELCLIQMHDW-DHZHZOJOSA-N 179.219 2.175 30 40 AEEB in-vitro Cc1cc(C)c(/C=N\O)c(C)c1 14822224 QYZKLTLEVQDKFJ-WDZFZDKYSA-N 163.220 2.420 30 40 AEEB N#C[C@H](c1ccccc1)[C@@H]1CCCN1 72266374 BUCKQFGUNZIRTE-NEPJUHHUSA-N 186.258 2.046 30 40 AEEB N#Cc1cnc2ncccc2c1Cl 95707578 UIEOYAUPKYAWEB-UHFFFAOYSA-N 189.605 2.155 30 40 AEEB CN/C=C1\Sc2ccccc2C1=O 100726977 AOVADHMZAMYOQR-TWGQIWQCSA-N 191.255 2.036 30 40 AEEB C[C@H]1C[C@@H]2C[C@H]1[C@H](C#N)[C@@H]2C 3882235 MKFSLBADTQAFOB-VAPHQMJDSA-N 149.237 2.438 30 40 AEEB C#CCN(CC)c1ccccc1 5261311 RCBNAOAYBZFSEC-UHFFFAOYSA-N 159.232 2.146 30 40 AEEB CCCCCCCNCCC#N 1672184 HXNAJGRYFVSWFS-UHFFFAOYSA-N 168.284 2.460 30 40 AEEB N#CCSc1ccsc1C(=O)O 2567101 UBXPWXPVMQXGQU-UHFFFAOYSA-N 199.256 2.062 30 40 AEEB Cc1ccc(CNC(C)(C)C#N)cc1 20177680 AXYHZCGPJVREMK-UHFFFAOYSA-N 188.274 2.387 30 40 AEEB C[C@@H](S)c1ccc2c(c1)OCO2 20476526 KBUFXKOTTSAQSQ-ZCFIWIBFSA-N 182.244 2.406 30 40 AEEB COc1ccccc1CS 43457265 HPRWIOAUZHXDGD-UHFFFAOYSA-N 154.234 2.125 30 40 AEEB in-vitro CN1CCC/C1=N/c1ccccc1 101116081 CEJCBMLKKRWTMX-QXMHVHEDSA-N 174.247 2.442 30 40 AEEB C#Cc1cncc(C(F)F)c1 209815745 GZGSRSSDGAYLQJ-UHFFFAOYSA-N 153.131 2.001 30 40 AEEB O=CCCCCCCCC(=O)O 1841160 WLGDDELKYAWBBL-UHFFFAOYSA-N 172.224 2.001 30 40 AEEB in-vitro N#CC1(c2ccccc2[N+](=O)[O-])CC1 44689816 YMEJRUFFWQQOBD-UHFFFAOYSA-N 188.186 2.150 30 40 AEEB C=CCCNC1CCCC1 70591215 HQNBZHBQIMSUKC-UHFFFAOYSA-N 139.242 2.095 30 40 AEEB CCCc1c(C#N)cc(C(C)=O)n1C 78404492 LKQCSPCTPCNEHW-UHFFFAOYSA-N 190.246 2.052 30 40 AEEB CCOCC/N=C/c1ccccc1 82169983 XHEJRWHFKJRDKZ-ZRDIBKRKSA-N 177.247 2.142 30 40 AEEB O/N=C/c1c[nH]c2ccc(F)cc12 83302164 HGCZOZNQCYITJG-LFYBBSHMSA-N 178.166 2.115 30 40 AEEB OCCCC#Cc1ccc(F)c(F)c1 95631869 RZFUQRYDXPEYRE-UHFFFAOYSA-N 196.196 2.089 30 40 AEEB Cc1cc(F)cc(C#CCN(C)C)c1 95632266 CLCBYDJJFJMWIX-UHFFFAOYSA-N 191.249 2.047 30 40 AEEB C[C@H](C=O)Cc1ccccc1 2046171 HEPHYCJJLAUKSB-VIFPVBQESA-N 148.205 2.064 30 40 AEEB in-vitro C[C@]1(C#N)C=Cc2ccccc21 3848274 OOPPAUSUNPPZGA-LLVKDONJSA-N 155.200 2.495 30 40 AEEB C#Cn1cccc1CCCC 5421710 HQMJXXFWRDBODR-UHFFFAOYSA-N 147.221 2.270 30 40 AEEB N#Cc1cc(O)c2ccccc2c1 71256876 LYZCKRNGGORSTQ-UHFFFAOYSA-N 169.183 2.417 30 40 AEEB C=CCc1cc(C)cc([N+](=O)[O-])c1N 199746897 QWVYKIFCUFVYTH-UHFFFAOYSA-N 192.218 2.214 30 40 AEEB N#Cc1cc(Cl)c2nccnc2c1 217718728 KOCOWCTXIBSEFA-UHFFFAOYSA-N 189.605 2.155 30 40 AEEB CC(C)(C#N)Nc1ccccc1 4992571 NCTOGJVAFQWQOR-UHFFFAOYSA-N 160.220 2.401 30 40 AEEB in-vitro C#CC[C@](C)(O)c1ccccc1C 63076719 SYYWIMVNMOPTCH-LBPRGKRZSA-N 174.243 2.226 30 40 AEEB C#CCC[C@@H](O)CCc1ccccc1 82497479 MSSIWKKKXCAYPA-CYBMUJFWSA-N 188.270 2.394 30 40 AEEB CC(C)[C@H]1CCC(=O)/C(=C\N(C)C)C1 82545875 IBIHFMFBQNHQDT-DFYQSJSGSA-N 195.306 2.457 30 40 AEEB C[C@@H](O)CC#Cc1ccc(F)c(F)c1 95631872 RIKZLJLLGVWCOY-MRVPVSSYSA-N 196.196 2.087 30 40 AEEB CC(=O)/C(C)=C\C=C(/C)C(C)=O 17022736 WACLMDUEXRNWGW-CGXWXWIYSA-N 166.220 2.057 30 40 AEEB CO[C@@H](C#N)c1cccc(F)c1 85091129 ITPRARORAQXSTH-VIFPVBQESA-N 165.167 2.037 30 40 AEEB N#CC[C@@H](C#N)c1ccccc1 1509372 PERNOSOTUDEXCY-JTQLQIEISA-N 156.188 2.207 30 40 AEEB in-vitro N#CCCSc1ccccc1N 2563283 QPVYTARWIXLUFZ-UHFFFAOYSA-N 178.260 2.275 30 40 AEEB in-vitro CC(C)Oc1ccccc1/C=N/O 3337372 SGGONDVWPDMQAJ-YRNVUSSQSA-N 179.219 2.282 30 40 AEEB in-vitro C#CCSc1ccccc1OC 42012062 FVBVGJBSHJIUQJ-UHFFFAOYSA-N 178.256 2.421 30 40 AEEB Fc1cccc(CCS)c1 58517726 JWQSRARXHWDKDK-UHFFFAOYSA-N 156.225 2.298 30 40 AEEB CN(C)/N=C\c1ccccc1Cl 5104164 OZEYYXGFOJMLQY-XFFZJAGNSA-N 182.654 2.236 30 40 AEEB C#CC(C)(C)CC 1748849 KQIIKSQUHGGYCU-UHFFFAOYSA-N 96.173 2.056 30 40 AEEB N#C[C@H]1[C@H]2C=C[C@H](CCC2)[C@H]1C#N 4726496 LYMMQARIUAOJJS-CKIJPRSSSA-N 172.231 2.252 30 40 AEEB Cc1ccsc1CN(C)CCC#N 58014300 CCTCTYOTNUCFCZ-UHFFFAOYSA-N 194.303 2.402 30 40 AEEB C=C[C@H](C)C(=C)C 91363832 SOKHGJZTJQMHEW-ZETCQYMHSA-N 96.173 2.385 30 40 AEEB Fc1cc(F)c2c(c1)[C@@H]1O[C@H]1CC2 100103737 KVJPPMVAVGSMGH-UWVGGRQHSA-N 182.169 2.351 30 40 AEEB CC1(C)[C@H]2C[C@H]3O[C@]3(C)C[C@@H]21 100245347 AGHSZSJVJPSERC-QHOPCYEYSA-N 152.237 2.210 30 40 AEEB CC1=C(/C=N/O)C(=O)[C@H](C(C)C)C=C1 100365463 VFYUKKTUMWOBDL-DAVUEJTQSA-N 193.246 2.174 30 40 AEEB N#C[C@@]12C(=N)CC[C@H]1[C@H]1C=C[C@H]2C1 104147466 WWQONXOKWSFNIL-KBIXCLLPSA-N 172.231 2.132 30 40 AEEB CCCCN1C(=O)CC[C@H]1CCC#N 218288445 NKFOVELWCXUHDI-SNVBAGLBSA-N 194.278 2.081 30 40 AEEB N#Cc1cccc(-n2cccc2)c1 150209 XXKIAELSMMDZRB-UHFFFAOYSA-N 168.199 2.349 30 40 AEEB C(=N/c1nccs1)\c1ccncc1 224341 UFSGQCLHAAHWKA-KPKJPENVSA-N 189.243 2.289 30 40 AEEB C=C(C)[C@@H]1CC[C@H](C)C[C@@H]1O 12153978 ZYTMANIQRDEHIO-GUBZILKMSA-N 154.253 2.360 30 40 AEEB endogenous,in-man C#CCC1(C#N)CCCCC1 21990460 HUDOBXSRRQTDHK-UHFFFAOYSA-N 147.221 2.484 30 40 AEEB in-vitro CCCCCCCn1ccc(N)n1 100412393 XAXIUPPRXVAIKY-UHFFFAOYSA-N 181.283 2.436 30 40 AEEB CC(=O)O[C@]1(C#N)CC[C@@H]2CC[C@@H]1C2 100436604 WJESTEMTEBGBEU-AXFHLTTASA-N 193.246 2.022 30 40 AEEB N#Cc1cccc(C(=O)C2CC2)c1 2514267 NWFHVVYSUPIKRL-UHFFFAOYSA-N 171.199 2.151 30 40 AEEB N#CC(C#N)C1CCCCC1 38324802 HQUBXKCRJQHECL-UHFFFAOYSA-N 148.209 2.230 30 40 AEEB C=CCCCCCC[C@@](C)(N)C(=O)O 95949883 JWZFECWHKQLRGK-LLVKDONJSA-N 199.294 2.315 30 40 AEEB O/N=C1/CCCC[C@H]1N1CCCCC1 100932012 OVRKNDGARGSJIO-JPQYHBGPSA-N 196.294 2.245 30 40 AEEB CC(C)(C=O)C1CCC1 101256647 HXBBUQXLQIRERU-UHFFFAOYSA-N 126.199 2.012 30 40 AEEB CC(C)c1cc(C#N)ccc1O 39103790 RHYWJKNWORGPOY-UHFFFAOYSA-N 161.204 2.387 30 40 AEEB C#CCOc1ccccc1C 39213753 OLTSDELLNSPMAO-UHFFFAOYSA-N 146.189 2.007 30 40 AEEB Cc1ccc(C#CC[C@H](C)O)cc1F 95633724 LRTXRMGASAJCBF-JTQLQIEISA-N 192.233 2.257 30 40 AEEB N#C[C@@]12C[C@H]1CN(Cc1ccccc1)C2 100463105 BOHSMHNKEIRAEH-QWHCGFSZSA-N 198.269 2.032 30 40 AEEB C=CCn1c(CO)ccc1CCC 226026058 BMSGGEHMQJXJHI-UHFFFAOYSA-N 179.263 2.119 30 40 AEEB N#CCC[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C#N 5062828 RWGHWESYRBVGNB-VPOLOUISSA-N 174.247 2.476 30 40 AEEB N#Cc1cccnc1Oc1cccnc1 36804243 YIOGEUQHCXNXNP-UHFFFAOYSA-N 197.197 2.141 30 40 AEEB C[P+](C)(C)c1ccccc1 59683981 WHAFDJWJDDPMDO-UHFFFAOYSA-N 153.185 2.219 30 40 AEEB CC1=CC(=O)[C@@H](C2CCCCC2)O1 100432384 OOGVPRUONAQCBN-LLVKDONJSA-N 180.247 2.438 30 40 AEEB in-vitro COc1ccc(OC(C)C)c(C#N)c1 101769666 IBOSTGBOOUYIMT-UHFFFAOYSA-N 191.230 2.354 30 40 AEEB CC(=O)/C=C\c1ccc(N(C)C)cc1 5807892 IAMOQOMGCKCSEJ-PLNGDYQASA-N 189.258 2.355 30 40 AEEB C#Cc1ccc2ccncc2c1 82046849 OYXQUTRYPRKHRX-UHFFFAOYSA-N 153.184 2.216 30 40 AEEB O=CC(C=O)c1cccc2ccccc12 100046953 LNVPSMAEXAMUCY-UHFFFAOYSA-N 198.221 2.321 30 40 AEEB CCC(=O)Nc1cccc(F)c1C#N 36139160 BBCVJKRDVRMSSY-UHFFFAOYSA-N 192.193 2.046 30 40 AEEB in-vitro O=CC1C2CC3CC(C2)CC1C3 39234232 VGBBJZYOAOCLLS-UHFFFAOYSA-N 164.248 2.258 30 40 AEEB in-vitro C#Cc1c(OC)ccc2ncccc12 85398954 MXYBFMFLQDYHAF-UHFFFAOYSA-N 183.210 2.225 30 40 AEEB N#Cc1cc2ccccc2cc1C(=O)O 199558080 JIUHBCPYJHPHNL-UHFFFAOYSA-N 197.193 2.410 30 40 AEEB C[C@H](OCc1ccc(F)cc1)[C@@H]1CO1 256049887 BWTDJRNIUOMWNE-KWQFWETISA-N 196.221 2.130 30 40 AEEB CC(C)(C=O)Cc1ccccc1 2004520 KYUNECWPKRYPJM-UHFFFAOYSA-N 162.232 2.454 30 40 AEEB CSCc1ccc(C#N)cc1 32628489 HBUUNKROVWMKDI-UHFFFAOYSA-N 163.245 2.421 30 40 AEEB CC(C)=NNC(=S)c1ccccc1 16138654 WXTGCXRILVELSP-UHFFFAOYSA-N 192.287 2.348 30 40 AEEB CC(C)C[C@H](C)C#N 37245473 COXCGWKSEPPDAA-ZETCQYMHSA-N 111.188 2.192 30 40 AEEB ON=Cc1ccc(F)c(Cl)c1 253476008 IAYMCXBREVAUIX-UHFFFAOYSA-N 173.574 2.287 30 40 AEEB CC1=C[C@@H](C)[C@@H](C)[C@@H](C=O)C1 4582599 DEMWVPUIZCCHPT-OPRDCNLKSA-N 152.237 2.424 30 40 AEEB C=CCOc1ccc(Cl)cc1N 13609062 ONUSCWIIDIUWIE-UHFFFAOYSA-N 183.638 2.487 30 40 AEEB C=CCN(CC#N)Cc1ccccc1 39148160 JUQRUMXMODHMOH-UHFFFAOYSA-N 186.258 2.198 30 40 AEEB in-vitro Cc1ccc(C(C)(C)C#N)nc1 71256048 RZSFRZYGHSQKDJ-UHFFFAOYSA-N 160.220 2.191 30 40 AEEB in-vitro C(#Cc1ccccc1)C1=CCOCC1 95951693 YBECTNNJDPGVNE-UHFFFAOYSA-N 184.238 2.385 30 40 AEEB C[C@H]1[C@@H]2C[C@@H](C)[C@@H](C2)[C@@H]1C#N 102667714 MKFSLBADTQAFOB-JDDHQFAOSA-N 149.237 2.438 30 40 AEEB N#Cc1ccccc1Nc1ncccn1 115762122 QPLKLVBUTSWJAA-UHFFFAOYSA-N 196.213 2.092 30 40 AEEB CC(=O)/C(C)=N\OCc1ccccc1 5048413 RPKHFQXMFPSMJO-XFXZXTDPSA-N 191.230 2.168 30 40 AEEB C/C(Cc1ccccc1)=N/[N+](C)(C)C 5831441 HFKLTVIIZCUUSZ-QBFSEMIESA-N 191.298 2.311 30 40 AEEB N#Cc1cncc(-c2cccnc2)c1 16887566 XNLNVPMNYUHAIL-UHFFFAOYSA-N 181.198 2.015 30 40 AEEB in-vitro C#CC[C@@](C)(O)c1ccc(C)cc1 63076716 JTMZKYYCFPADAS-GFCCVEGCSA-N 174.243 2.226 30 40 AEEB CCCCCCCN1CCNC[C@H]1C 100413419 NTKDYQPWPFYEFU-GFCCVEGCSA-N 198.354 2.251 30 40 AEEB C[C@H]1CC[C@](C)(C=O)C1 217890428 MZGZBRGBFPNHCH-YUMQZZPRSA-N 126.199 2.012 30 40 AEEB CC(C)=CCOc1cccc(C#N)n1 1775973783 SYBSWCQROWTSSB-UHFFFAOYSA-N 188.230 2.298 30 40 AEEB Cc1cnn(-c2ccc(C#N)cc2)c1 12395626 LDNOHDUJNAVWFT-UHFFFAOYSA-N 183.214 2.052 30 40 AEEB in-vitro N#CCc1ccc2c(c1)CCC2 34371922 FZSXXUAESILITC-UHFFFAOYSA-N 157.216 2.241 30 40 AEEB in-vitro Cc1cc(C)c(C)c(OC[C@H]2CO2)c1 34937972 DRVTXNUQHOXWCA-LLVKDONJSA-N 192.258 2.389 30 40 AEEB COc1ccc(CC#N)c(F)c1F 39712972 YVIZAGHEMVWERG-UHFFFAOYSA-N 183.157 2.039 30 40 AEEB CCCCCCCN1CCC(O)CC1 106386107 IOFSVTTVKILGAE-UHFFFAOYSA-N 199.338 2.414 30 40 AEEB Cc1ccc(/C=N/N2CCCCC2)o1 3291258 WYHVUCOLBXOMMH-FMIVXFBMSA-N 192.262 2.408 30 40 AEEB C=CC[C@H](O)c1ccc([N+](=O)[O-])cc1 21997058 DMLPRMJRAPIESK-JTQLQIEISA-N 193.202 2.204 30 40 AEEB CC1(C)[C@H]2CC[C@]1(CS)[C@H](O)C2 38338143 PYQMNINTTPIRIT-XKSSXDPKSA-N 186.320 2.103 30 40 AEEB N#CCc1ccnn1C1CCCC1 72209712 SYSYANCHWMVUSX-UHFFFAOYSA-N 175.235 2.064 30 40 AEEB CC(C)(C=O)C1CCCC1 84426183 GAEDQTPUGBNHBU-UHFFFAOYSA-N 140.226 2.402 30 40 AEEB C/C(Cc1ccccc1F)=N\O 100090818 RJVPRCPDCBXXAL-YRNVUSSQSA-N 167.183 2.218 30 40 AEEB C[C@H](CC=O)CC[C@H](C)CC=O 224861866 TXBHGFVAFHEADL-UWVGGRQHSA-N 170.252 2.217 30 40 AEEB CC1CC(CCC#N)C1 242400283 ASYYSEMNYOQHIH-UHFFFAOYSA-N 123.199 2.336 30 40 AEEB N#Cc1ccc2c(c1)nc1ccccn12 1424218 FIYNZQYMGOBOGI-UHFFFAOYSA-N 193.209 2.359 30 40 AEEB COc1cccn1-c1ccc(C#N)cc1 8701917 AGBWELRNWNACPD-UHFFFAOYSA-N 198.225 2.358 30 40 AEEB N#Cc1cccc2cccc(N)c12 32207845 YYSZFCCXQARUOD-UHFFFAOYSA-N 168.199 2.294 30 40 AEEB N#Cc1ccc2cc(N)ccc2c1 34345298 GVUVTAZRRLAJLS-UHFFFAOYSA-N 168.199 2.294 30 40 AEEB Cn1c(C#N)cc2ccccc21 39095529 JOCOGYNDZDYYOS-UHFFFAOYSA-N 156.188 2.050 30 40 AEEB C[C@@H](CC#N)n1cc(Cl)cn1 12394473 LWFIZOLZYRWLSW-LURJTMIESA-N 169.615 2.011 30 40 AEEB Cc1cc(Cl)c(C#N)c(C)n1 34123928 UDDMFGVPELWNMI-UHFFFAOYSA-N 166.611 2.224 30 40 AEEB CCc1ccccc1C#CCCCO 95632141 IKOYPJWPQAWTAG-UHFFFAOYSA-N 188.270 2.373 30 40 AEEB Cc1ccc(C#C[C@@H](C)O)c(C)c1 95633517 OESRUDYMCDZOJB-LLVKDONJSA-N 174.243 2.036 30 40 AEEB COc1ccc(C#N)c(Cl)c1OC 157272 DVVLTABTKVOGCS-UHFFFAOYSA-N 197.621 2.229 30 40 AEEB CON=C1C(C)(C)C(=NOC)C1(C)C 1582055 ZWAQRGREFWBSFO-UHFFFAOYSA-N 198.266 2.057 30 40 AEEB CSC(=S)NN=C1CCCC1 6425110 WBBQCNRNIXKHPU-UHFFFAOYSA-N 188.321 2.154 30 40 AEEB CC(=O)[C@H]1C(=O)C=C(C)CC1(C)C 19701713 CIPBNUHJZOLSBV-JTQLQIEISA-N 180.247 2.137 30 40 AEEB biogenic N#Cc1nccnc1-c1ccccc1 26896070 VQAOGHCFFZEABS-UHFFFAOYSA-N 181.198 2.015 30 40 AEEB C[N+](C)(C)/N=C1\CCc2ccccc21 31947630 PQLIAEGVQVUZKK-OUKQBFOZSA-N 189.282 2.043 30 40 AEEB N#Cc1ccc2cccc(N)c2c1 34345299 UOHKMUCDRXPZLH-UHFFFAOYSA-N 168.199 2.294 30 40 AEEB C=C[C@](C)(O)C(F)(F)C(F)(F)F 43464537 OSYCKSNAKWKYFD-BYPYZUCNSA-N 190.111 2.121 30 40 AEEB C=C(C)CN[C@H](C)c1ccccn1 49855343 FNPIQWBUHAHZTM-SNVBAGLBSA-N 176.263 2.308 30 40 AEEB CCOc1cc(C#N)cc(Cl)c1O 3338740 BJQSBBHDXHABFK-UHFFFAOYSA-N 197.621 2.316 30 40 AEEB CC(=O)/C=C\c1ccccc1F 85479135 ZUZCIZDIGXGYDS-SREVYHEPSA-N 164.179 2.428 30 40 AEEB Fc1cc(F)c2c(c1)[C@H]1O[C@@H]1CC2 100103735 KVJPPMVAVGSMGH-NXEZZACHSA-N 182.169 2.351 30 40 AEEB C/C(=C\C(=O)c1ccsc1)N(C)C 100126313 NTUFEJJCKPNJNP-SOFGYWHQSA-N 195.287 2.396 30 40 AEEB Cc1c(Cl)cc(C(=O)O)cc1C#N 26508375 ANPVGALTWSBROD-UHFFFAOYSA-N 195.605 2.218 30 40 AEEB CC1(C)[C@@H]2CC[C@]1(C)C(=N\O)/C2=N/O 100956420 JCFJSQZXNOMXCP-QYSPWSEKSA-N 196.250 2.103 30 40 AEEB O/N=C1/CCC[C@H]2CCC[C@@H]12 104084057 QNDSJLBANFUPIE-LCKXFHTDSA-N 153.225 2.417 30 40 AEEB N#Cc1sc2ccccc2c1O 1388037 DOXMOBZBFOKSIQ-UHFFFAOYSA-N 175.212 2.479 30 40 AEEB C#CC1(OC(=O)CC)CCCCC1 1589905 TWHCDUFZKOKIMI-UHFFFAOYSA-N 180.247 2.276 30 40 AEEB Cc1cccc(CCC=O)c1 19682812 MRAFYMRFDJVPRW-UHFFFAOYSA-N 148.205 2.127 30 40 AEEB C=CCC[C@H](O)c1ccncc1 22015484 RCIWBHXOOMEMGS-JTQLQIEISA-N 163.220 2.081 30 40 AEEB N#Cc1ccc(Oc2cccnc2)nc1 34938382 VOODPSVYFOYPIX-UHFFFAOYSA-N 197.197 2.141 30 40 AEEB CCc1c(C#N)cc(C(C)=O)n1CC 78404473 WCQBXCSQMNZXOJ-UHFFFAOYSA-N 190.246 2.145 30 40 AEEB CC1(C)C/C(=N\O)C[C@]2(CC=NO2)C1 100334736 KLWQSMJZDUOEQT-ZDIKFAODSA-N 196.250 2.172 30 40 AEEB CC1CC(C#N)(COCC2CC2)C1 218779128 BDYWNZUILVHEAF-UHFFFAOYSA-N 179.263 2.353 30 40 AEEB C=CC[C@@H](O)c1ccc(OC)cc1 403959 JRKLDYQREJAUNQ-LLVKDONJSA-N 178.231 2.305 30 40 AEEB C(=N/Nc1nccs1)\c1ccco1 4159001 FKUPSAXVWJOZMQ-UXBLZVDNSA-N 193.231 2.182 30 40 AEEB C[C@H]1C=CC[C@@H](C)[C@H]1C=O 4692097 CJHVOGFYMKIUAW-YIZRAAEISA-N 138.210 2.034 30 40 AEEB O=C[C@@H]1CC[C@H]1c1ccccc1 39060543 PSDJDWYRXCICBF-QWRGUYRKSA-N 160.216 2.379 30 40 AEEB O/N=C(/c1ccccc1)c1ccccn1 100083484 RSJDEVMJZLLAHS-OWBHPGMISA-N 198.225 2.308 30 40 AEEB C=CC[n+]1ccc2ccccc2c1 1570012 KAPPLEXYONHRQZ-UHFFFAOYSA-N 170.235 2.313 30 40 AEEB C[C@@H](O)C#Cc1ccc(Cl)cc1 22203244 GPOOETBYGFKGSO-MRVPVSSYSA-N 180.634 2.072 30 40 AEEB O=C1C=C[C@@H]2[C@@H]3[C@H]1c1ccccc1[C@@H]32 45027872 UFMRJSPXCBNNAG-RYDUCSDGSA-N 182.222 2.252 30 40 AEEB CCc1ccc(C#N)n1C1CC1 225302541 BWPPIXYSYIEYQG-UHFFFAOYSA-N 160.220 2.257 30 40 AEEB N#CC[C@H]1CC=CC[C@@H]1CC#N 4972428 VDPLYCACVIFCHQ-NXEZZACHSA-N 160.220 2.396 30 40 AEEB N#Cc1ccc(-c2ccccc2N)nc1 90567518 FOXFDPADXRACEV-UHFFFAOYSA-N 195.225 2.202 30 40 AEEB in-vitro C=CCOc1ccc(OC)cc1C#N 225287751 GJIKHFSPYMAKCB-UHFFFAOYSA-N 189.214 2.132 30 40 AEEB N#Cc1cc2c(nc1Cl)CCC2 533530 WVPJKOKOAYOHFA-UHFFFAOYSA-N 178.622 2.095 30 40 AEEB in-vitro COc1ccc(CCC=O)c(C)c1 83697288 CDGVIGPBTKAHSL-UHFFFAOYSA-N 178.231 2.135 30 40 AEEB in-vitro COc1ccc2c(c1)[C@H]1[C@@H]3C[C@H]2[C@@]31C#N 104290321 RTMALMIBRXLZGT-VOAKCMCISA-N 197.237 2.419 30 40 AEEB Cc1c(C#N)cc(C=O)n1CC(C)C 225300873 HKGFCEGBKDCRCL-UHFFFAOYSA-N 190.246 2.137 30 40 AEEB Cc1ccc(C#N)c(N2CCCC2)c1 51596949 FEASDUINZLIENX-UHFFFAOYSA-N 186.258 2.467 30 40 AEEB in-vitro O=C1C=C2CCCC[C@H]2CC1 5413393 FOCKPZOFYCTNIA-QMMMGPOBSA-N 150.221 2.466 30 40 AEEB N#CCNc1ccc(Cl)cc1 6093070 VTYDEWDXIBGHMP-UHFFFAOYSA-N 166.611 2.275 30 40 AEEB in-vitro C[C@H]1CCC[C@H](C=O)C1 34330546 VKKKNBBQMSBFCV-YUMQZZPRSA-N 126.199 2.012 30 40 AEEB in-vitro C[C@@H](OC1CCCCC1)[C@H]1CO1 59788658 RYNGBSDSTGNVPF-PSASIEDQSA-N 170.252 2.123 30 40 AEEB C/C(=C\C(=O)C1CC1)C1CC1 100849267 ZKHBGDROTQQDIO-VOTSOKGWSA-N 150.221 2.322 30 40 AEEB C=CC[C@]12CCC(=O)C=C1CCC2=O 196644530 ZKVOLJVDWNWAGH-LBPRGKRZSA-N 190.242 2.201 30 40 AEEB O=C[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21 238809484 USPJNXWHVJTDJW-AJBSGBCOSA-N 164.248 2.258 30 40 AEEB c1ccc(C/N=C2\CCCCN2)cc1 198159 PGFZDZNWYLYLID-UHFFFAOYSA-N 188.274 2.359 30 40 AEEB C=CCN(CC=C)C(=O)c1ccco1 3196175 HOOXLYXCHSHBAQ-UHFFFAOYSA-N 191.230 2.094 30 40 AEEB C=CCC1(O)CC(C)(C)NC(C)(C)C1 4343003 MNDRQDWLHSOHFW-UHFFFAOYSA-N 197.322 2.234 30 40 AEEB O=C[C@@H]1CCCc2ccccc21 5722677 ZXDOJLXKYNWBMK-JTQLQIEISA-N 160.216 2.305 30 40 AEEB in-vitro N#Cc1ccc(OC2CCC2)cc1 50520426 CXWNYQQDEVGIIE-UHFFFAOYSA-N 173.215 2.490 30 40 AEEB CCCCC/C(C)=N\O 15272343 NGTGENGUUCHSLQ-FPLPWBNLSA-N 129.203 2.417 30 40 AEEB C/C(CC(C)(C)C)=N/O 16892183 IWDLVICCHFPHJQ-VURMDHGXSA-N 129.203 2.273 30 40 AEEB CCC(=O)c1cccc(F)c1C#N 306197422 XAOMSPYYOQKRND-UHFFFAOYSA-N 177.178 2.290 30 40 AEEB N#CCc1nc2cc(Cl)ccc2[nH]1 34596948 HQBYPWYCPDCYMP-UHFFFAOYSA-N 191.621 2.282 30 40 AEEB CC(C)(C)c1ccc(C#N)cn1 44154566 JHHURKBLEGFPPB-UHFFFAOYSA-N 160.220 2.251 30 40 AEEB in-vitro CCC[C@H](S)CC 5138411 VOIGMFQJDZTEKW-ZCFIWIBFSA-N 118.245 2.495 30 40 AEEB in-vitro C1=CO[C@@H](/C=N/c2ccccn2)CC1 104365938 GDPKXXOOTHVUFB-QQMDNXKGSA-N 188.230 2.477 30 40 AEEB CC[C@H](C)Oc1cc(C#N)ccn1 48264522 PRGOOZYYBRKHKN-QMMMGPOBSA-N 176.219 2.131 30 40 AEEB in-vitro C=CCn1c(C)cc(CC)c1C#N 78405258 AJJYRYPQSRKGCY-UHFFFAOYSA-N 174.247 2.417 30 40 AEEB CC1(C)C(C(=O)CC#N)C1(C)C 85709853 XZIDYFURFYSFBG-UHFFFAOYSA-N 165.236 2.151 30 40 AEEB CCCCCCCO[C@@H](C)C(=O)O 100171991 KVXWKCZRKDPJTB-VIFPVBQESA-N 188.267 2.447 30 40 AEEB C[C@H](C#N)[C@H](C)N[C@H]1CSC1(C)C 306825247 WLZHWJXBULCOOP-VGMNWLOBSA-N 198.335 2.018 30 40 AEEB O/N=C1/CC[C@@H]2CCCC[C@H]12 12366762 XVCRTDFJYAUMOC-SUYFDSAASA-N 153.225 2.417 30 40 AEEB C=CCC[C@@H](O)c1cccnc1 22015496 BDYTVZFUERQVCT-SNVBAGLBSA-N 163.220 2.081 30 40 AEEB CC#C[C@@H](O)CCc1ccccc1 22065826 CPXWNTYACJOKQA-GFCCVEGCSA-N 174.243 2.003 30 40 AEEB in-vitro O=C[C@H]1CC[C@@H](OC(F)(F)F)CC1 953106383 HUHCJQJEYRNQTH-KNVOCYPGSA-N 196.168 2.281 30 40 AEEB Cc1c(C=NO)c2ccccc2n1C 254606558 ALPRXCPXIOIWSS-UHFFFAOYSA-N 188.230 2.295 30 40 AEEB C[C@H](C#N)CCc1ccccn1 13209234 PIJDOBLRPXGCGS-VIFPVBQESA-N 160.220 2.174 30 40 AEEB N#CCOc1ccc(Cl)cc1F 95734177 TYIVBOKACPNMGK-UHFFFAOYSA-N 185.585 2.381 30 40 AEEB CCOC=Nc1ccccc1 254843965 DRDBNKYFCOLNQO-UHFFFAOYSA-N 149.193 2.383 30 40 AEEB CCc1ccc(OC)c(CC#N)c1 1676328 QBXOLBXCHBRXFN-UHFFFAOYSA-N 175.231 2.324 30 40 AEEB COc1ccc(OCCS)cc1 19420989 YTUFNFKPXWZGBT-UHFFFAOYSA-N 184.260 2.004 30 40 AEEB in-vitro C=C(C)[C@@H]1CC[C@@]2(C)N[C@@H]2C1 215527488 VZDOAGOKIUOLFX-OPRDCNLKSA-N 151.253 2.093 30 40 AEEB C=C(C)C(=O)c1ccc(C#N)cc1 238068471 WHPDFXNKPSGUFI-UHFFFAOYSA-N 171.199 2.317 30 40 AEEB CC(C)CCO/N=C/c1ccccn1 1670327 MZJMRIJVYKXBNB-UKTHLTGXSA-N 192.262 2.478 30 40 AEEB in-vitro Cc1ccc2c(C#N)cn(C)c2c1 82587702 UZEJIOBHCIZCET-UHFFFAOYSA-N 170.215 2.358 30 40 AEEB CC(C)(O)C#CC[C@H]1C[C@H]2C=C[C@H]1C2 100934351 VIDVELXKOPAIMM-WOPDTQHZSA-N 190.286 2.363 30 40 AEEB N#CCC(=O)c1nc(C2CC2)cs1 1857793992 NIPYSBCXOZZTBL-UHFFFAOYSA-N 192.243 2.117 30 40 AEEB C=CCNc1ncnc2ccccc12 1773072 HPZZSOVFEYXXQV-UHFFFAOYSA-N 185.230 2.228 30 40 AEEB O/N=C/c1ccc(OC(F)F)cc1 2533921 LLQDRZBXFFRAKJ-VZUCSPMQSA-N 187.145 2.096 30 40 AEEB C=C(Cl)CN(C)CC(=C)Cl 31938786 SKDBCFCHAPUENY-UHFFFAOYSA-N 180.078 2.423 30 40 AEEB C=CC[C@@H]1CCCC[C@@H]1O 36437577 SBIOKFOCGZXJME-BDAKNGLRSA-N 140.226 2.114 30 40 AEEB CC1=C(O)[C@@H]2CCCC[C@@H]2C1=O 100238470 YOLABIMTZJVAFF-SFYZADRCSA-N 166.220 2.208 30 40 AEEB C[C@H](OC[C@@H]1CO1)c1ccc(F)cc1 95096291 BGULQVZEMPBEHZ-GZMMTYOYSA-N 196.221 2.302 30 40 AEEB C[P@@]1(=O)CC[C@]23CCCC[C@]21O3 104192776 QNXKIYUJKXCUHL-KBVBSXBZSA-N 186.191 2.422 30 40 AEEB C=CCc1ccc(NC(C)=O)cc1O 133124 XJDVQINZIPMWNF-UHFFFAOYSA-N 191.230 2.079 30 40 AEEB C[C@@H](O)C#C[C@]1(C)CCCC(C)(C)O1 286598 PCGPJMKCVJTOHT-PWSUYJOCSA-N 196.290 2.108 30 40 AEEB biogenic C=CCOC(=O)c1ccc(OC)cc1 1590111 JUZUVYLOVZGXAN-UHFFFAOYSA-N 192.214 2.038 30 40 AEEB [N-]=[N+]=Nc1ccoc1C=O 8383144 QXDKTJOJLABSEY-UHFFFAOYSA-N 137.098 2.034 30 40 AEEB CCCNc1nc(C)cc(C)c1C#N 19797289 XTQRGQGJFVNXGU-UHFFFAOYSA-N 189.262 2.392 30 40 AEEB Cc1ccccc1[C@H](C#N)N(C)C 19934084 UMWULTFQMRIIIK-NSHDSACASA-N 174.247 2.121 30 40 AEEB C=C[C@H](CC(=O)O)c1ccccc1 34499754 QENLDXDXWGMLMN-SECBINFHSA-N 176.215 2.431 30 40 AEEB in-vitro ON=C(c1ccccc1)C(F)(F)F 242677149 TUKWYJVGKNCDJJ-UHFFFAOYSA-N 189.136 2.427 30 40 AEEB C=CC[N+](CC)(CC)CC 1235189 WYVYEIXLHVEXCJ-UHFFFAOYSA-N 142.266 2.049 30 40 AEEB CCN=C(N(CC)CC)N(CC)CC 1675112 NRGWEQLAXOTOPB-UHFFFAOYSA-N 199.342 2.046 30 40 AEEB N#Cc1cccc2c(O)cccc12 34754095 DAWMAWYJUCCMHQ-UHFFFAOYSA-N 169.183 2.417 30 40 AEEB CCOC(=O)[C@@H](C#N)CCC(C)C 1713979 NBLCLAYEJWJGJL-SECBINFHSA-N 183.251 2.125 30 40 AEEB O/N=C1/C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 103993503 ZOQDYKIXVHGLTC-RFYKUUMPSA-N 165.236 2.273 30 40 AEEB C[C@@H](CC=O)CC[C@@H](C)CC=O 224861823 TXBHGFVAFHEADL-NXEZZACHSA-N 170.252 2.217 30 40 AEEB C#CCOc1ccc([C@H](O)CC)cc1 35628418 RFNPHEQSIKBKNW-GFCCVEGCSA-N 190.242 2.142 30 40 AEEB N#CCCC(=O)c1ccc(C#N)cc1 2378529 AOKNUQCFRRIXHP-UHFFFAOYSA-N 184.198 2.045 30 40 AEEB CC(C)(C)[C@H](S)CS 5497067 PNRVUTVGOZIUAO-RXMQYKEDSA-N 150.312 2.261 30 40 AEEB Cc1cn2c(C#N)c(Cl)nc2s1 212972186 IZEISNNBKLLKHV-UHFFFAOYSA-N 197.650 2.229 30 40 AEEB C#CC[C@@](C)(O)c1ccc(F)c(F)c1 575447626 RGQVRPUSMYFUAP-LLVKDONJSA-N 196.196 2.196 30 40 AEEB CC(=O)[C@@H](c1ccccc1)[N+](C)(C)C 1557489 SCVIAXZYTSUGHY-LBPRGKRZSA-N 192.282 2.023 30 40 AEEB N#Cc1ccc(N[C@@H]2CC=CCC2)nc1 80120523 XWIYBDLGINTRMW-LLVKDONJSA-N 199.257 2.474 30 40 AEEB N#Cc1occ(Cl)c1Cl 85395582 HMSWZIGQTKWMKA-UHFFFAOYSA-N 161.975 2.458 30 40 AEEB C=CCCc1ccncc1 35087536 AKDJZAVMDJYMIT-UHFFFAOYSA-N 133.194 2.200 30 40 AEEB COc1ccc(CCC#N)cc1F 42406776 KPDMMCJTGMZNOK-UHFFFAOYSA-N 179.194 2.290 30 40 AEEB in-vitro N#Cc1ccc(-c2ccc(N)cc2)o1 45921013 XDKAIZHUIMTRCH-UHFFFAOYSA-N 184.198 2.400 30 40 AEEB C#CCNCCCCCCC 101764855 YCSAIWCJDFBKIN-UHFFFAOYSA-N 153.269 2.180 30 40 AEEB C/C(=N/O)[C@@H]1C[C@H]2C=C[C@@H]1C2 226940462 BKMAIDRLVDHVHD-OUGSVSLUSA-N 151.209 2.049 30 40 AEEB N#Cc1cccc2cccnc12 6095018 CIIFKVFOVFJZDM-UHFFFAOYSA-N 154.172 2.106 30 40 AEEB in-vitro N#C[C@H]1Cc2cc3ccccc3nc2C1 217913776 DCVXDWRMYJHTEE-VIFPVBQESA-N 194.237 2.473 30 40 AEEB CC1(C)CC(C#N)CC(C)(C)N1O 395528 KVTOSAMSZMXLKB-UHFFFAOYSA-N 182.267 2.168 30 40 AEEB N#CCC(=O)CCc1ccccc1 20385272 QKDNXNGQNGDWSD-UHFFFAOYSA-N 173.215 2.102 30 40 AEEB in-vitro [N-]=[N+]=Nc1cccnc1 38844562 JIAJBAZUBPTCAO-UHFFFAOYSA-N 120.115 2.023 30 40 AEEB in-vitro N/N=C1\C[C@@H]2CC[C@H]1c1ccccc12 43761951 XEINCNPAOCQYBV-XXRDHLMISA-N 186.258 2.366 30 40 AEEB CC(C)=N/N=C(\N)c1ccc(C)cc1 59497954 LGZMCTWMTPGNRZ-UHFFFAOYSA-N 189.262 2.096 30 40 AEEB Cc1cc(C)cc(C#CC[C@H](C)O)c1 95633068 DRZKJLQKMVHJPN-LBPRGKRZSA-N 188.270 2.426 30 40 AEEB C=CCc1ccc(O)cc1 1565456 RGIBXDHONMXTLI-UHFFFAOYSA-N 134.178 2.121 30 40 AEEB endogenous,in-man CCC/C(=N\O)c1ccccn1 4698719 XPELOJYRELTNEG-PKNBQFBNSA-N 164.208 2.060 30 40 AEEB C[C@H]1CC(=O)C=C(Cl)C1 22126740 RQWGKEUBPFDQRF-RXMQYKEDSA-N 144.601 2.108 30 40 AEEB COc1cccc([C@H](C)C#N)c1 34108134 IHCLZIIKZFCPJD-MRVPVSSYSA-N 161.204 2.322 30 40 AEEB in-vitro C#CCOc1cccc(Cl)c1 34252954 MWRDOGDGBQFLTG-UHFFFAOYSA-N 166.607 2.352 30 40 AEEB in-vitro C[C@H](C#N)CC(=O)c1ccccc1 34455007 WVAUYTNUCMNFOI-VIFPVBQESA-N 173.215 2.419 30 40 AEEB in-vitro C#CC(=O)c1cccc(Cl)c1 83943739 VCEAMNKSXOWMAI-UHFFFAOYSA-N 164.591 2.156 30 40 AEEB CC(C)Cc1ccc(C#N)n1C 226022617 CWQDZXYJCXTCGZ-UHFFFAOYSA-N 162.236 2.095 30 40 AEEB O=CCc1ccccc1Cl 2581070 NTLKDYQFUMXRNF-UHFFFAOYSA-N 154.596 2.081 30 40 AEEB in-vitro COc1cc(C#N)ccc1OC(C)C 2661383 CMXCYYYLNXSFAL-UHFFFAOYSA-N 191.230 2.354 30 40 AEEB in-vitro CC(=O)/C=C\[C@@H]1CC=CCC1 31623575 LFDNNILGCLEANA-GQYWMQPJSA-N 150.221 2.488 30 40 AEEB COc1cc(C)cc(C)c1C#N 57339682 GVBLYHQYKVUOLW-UHFFFAOYSA-N 161.204 2.184 30 40 AEEB N#CN/C=N/c1ccc(Cl)cc1 196533339 IQGVIUSLYZJTDW-UHFFFAOYSA-N 179.610 2.070 30 40 AEEB CC(C)=NOc1ccccc1[N+](=O)[O-] 95394 SMHWXDDQTVCTSQ-UHFFFAOYSA-N 194.190 2.369 30 40 AEEB C[C@@H]1CCC[C@H](C=O)C1 34330545 VKKKNBBQMSBFCV-SFYZADRCSA-N 126.199 2.012 30 40 AEEB in-vitro CCO/C=C1/Cc2ccccc2C1=O 82556815 AYRNQUWLRGXUAW-NTMALXAHSA-N 188.226 2.346 30 40 AEEB CO[C@H](C#N)c1cccc(F)c1 85091130 ITPRARORAQXSTH-SECBINFHSA-N 165.167 2.037 30 40 AEEB COc1cc(F)ccc1CCS 95729310 PPKWRZKQXAIXHS-UHFFFAOYSA-N 186.251 2.307 30 40 AEEB CC(C)(C)c1cccc(C#N)c1N 116323659 XWEZVGIBUYLPBN-UHFFFAOYSA-N 174.247 2.438 30 40 AEEB O=C[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 238809486 USPJNXWHVJTDJW-QHZLYTNSSA-N 164.248 2.258 30 40 AEEB CCC(=O)N(C)C1(C#N)CCCCC1 1687110 WOVMMWLRUJGJMW-UHFFFAOYSA-N 194.278 2.081 30 40 AEEB CC/C(C)=N/Oc1nc(C)cc(C)n1 4899177 PSLRCOYPVUDDQW-NTUHNPAUSA-N 193.250 2.258 30 40 AEEB CN(CCS)Cc1ccccc1 5007903 YKLKAPXRGFLJFK-UHFFFAOYSA-N 181.304 2.048 30 40 AEEB in-vitro C=C1[C@@H]2CC[C@](C(=O)O)(C2)C1(C)C 100745922 ZZGALJOLYVMECF-LDYMZIIASA-N 180.247 2.454 30 40 AEEB Cc1ccccc1/N=N\C(C#N)C#N 104331488 PGANELMIKKGCBI-YPKPFQOOSA-N 184.202 2.494 30 40 AEEB N#CCn1ccc2c(Cl)ccnc21 238507855 DLVPTSKURKVCMB-UHFFFAOYSA-N 191.621 2.213 30 40 AEEB CC[C@@]1(C)C[C@@H](/C=N/O)CCO1 295415 NZOIOLUZLZQUAZ-FANYHQJGSA-N 171.240 2.042 30 40 AEEB C=C[C@H](C)c1cccc(C=O)c1O 1664934 QHVIESXWEVIHFD-QMMMGPOBSA-N 176.215 2.494 30 40 AEEB Cc1ccc(NC(=O)[C@@H](C)S)cc1 8618968 BZIPYCHSMSIFGZ-MRVPVSSYSA-N 195.287 2.252 30 40 AEEB Cc1ccc(F)c(CC#N)c1 39712931 OYOGNBWWSNXFQI-UHFFFAOYSA-N 149.168 2.200 30 40 AEEB in-vitro C#Cc1cc(F)ccc1Cl 66319021 ZONHQMVUJUBCMF-UHFFFAOYSA-N 154.571 2.460 30 40 AEEB N#C[C@H]1CSc2ccccc21 75545007 FVYAQOABCMAHIE-ZETCQYMHSA-N 161.229 2.399 30 40 AEEB Cc1cc(C)cc(CC#N)c1 2528063 LMUKNQSVBFEUKR-UHFFFAOYSA-N 145.205 2.370 30 40 AEEB in-vitro C=CCN[C@H]1CCc2ccccc21 16051425 RPAZWTZFMPXUKS-LBPRGKRZSA-N 173.259 2.450 30 40 AEEB in-vitro N#CC(C#N)[C@H]1CCCCCCC1=O 35323564 WBMSLILJTAXXFI-SNVBAGLBSA-N 190.246 2.189 30 40 AEEB CCCCCCCO[C@H](C)C(=O)O 100938967 KVXWKCZRKDPJTB-SECBINFHSA-N 188.267 2.447 30 40 AEEB N#CC1C[C@@H]2CC[C@@H](C1)C2 217610665 KGCPKRBEDIZLFI-HTQZYQBOSA-N 135.210 2.336 30 40 AEEB C=C(C)CN(CC(=C)C)C(=N)OC 4783432 DBJHXJRKTMROFT-UHFFFAOYSA-N 182.267 2.022 30 40 AEEB O=CCC[C@H]1CC=CCC1 5134609 OXUBYKXQGDQVQR-VIFPVBQESA-N 138.210 2.322 30 40 AEEB C=CCC(C)(CC=C)NC(C)=O 5480931 RAXQYGVDUCKLRQ-UHFFFAOYSA-N 167.252 2.033 30 40 AEEB Cc1cc(C)c2c(c1)/C(=N\N)CCC2 33524519 VYOJDZKSZSUBGO-OWBHPGMISA-N 188.274 2.303 30 40 AEEB Cc1cc(C)cc(/C=N/O)c1 39233534 IZVOVGWUSRNAMC-UXBLZVDNSA-N 149.193 2.112 30 40 AEEB in-vitro N#CCCNCCC1=CCCCC1 19736913 UAWLOZLTXUSUHC-UHFFFAOYSA-N 178.279 2.380 30 40 AEEB CC[C@H](C)CCC(=O)[C@@H](C)C=O 31623521 ZGCCPXGSXBQODM-IUCAKERBSA-N 170.252 2.217 30 40 AEEB C[C@@H](O)CC#Cc1ccc(Cl)cc1 59410203 FQAXMDQIDIFVIM-SECBINFHSA-N 194.661 2.462 30 40 AEEB [N-]=[N+]=Nc1cccc(C(=O)O)c1 59696257 XBYIWVXXQSZTFY-UHFFFAOYSA-N 163.136 2.327 30 40 AEEB in-vitro C=CCCC[C@H](C=C)C(=O)O 83328456 CAMUWNSZYGVVIV-QMMMGPOBSA-N 154.209 2.230 30 40 AEEB CC(C)(C)c1ccc(C#CCO)cc1 34567910 ZWHNNPQOHUHMFV-UHFFFAOYSA-N 188.270 2.328 30 40 AEEB C=CCOc1cccc(C(=O)OC)c1 34568270 SBJNADFCABRKSK-UHFFFAOYSA-N 192.214 2.038 30 40 AEEB Cc1cccc(C)c1/C=N\O 2172224 NCDRLKCHBVXWEL-POHAHGRESA-N 149.193 2.112 30 40 AEEB CC(/C=C/c1ccccc1)=N/N 4429294 WTOKDCWOHVRJHC-GHYOLMRSSA-N 160.220 2.034 30 40 AEEB N#CC[C@H]1CC=CCC1 5426206 DTAVQLQPRZSLID-QMMMGPOBSA-N 121.183 2.256 30 40 AEEB Cc1ccc(F)c(C(=O)CC#N)c1 52983419 XAKNEFAYDVNLBV-UHFFFAOYSA-N 177.178 2.231 30 40 AEEB CC(C)(C)c1ccc(O)c(/C=N\O)c1 100073576 JPVAJIHITBSSAM-GHXNOFRVSA-N 193.246 2.498 30 40 AEEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)C=C2O 100363547 CZNRVVWWEPXWRX-RDDDGLTNSA-N 180.247 2.454 30 40 AEEB CCCn1c(C)cc(C#N)c1C 217935990 HTFXQTRGSMNFLG-UHFFFAOYSA-N 162.236 2.387 30 40 AEEB CC(C)C(=O)Nc1ccc(C#N)cc1 8855839 WQZFOMXBTXLFNS-UHFFFAOYSA-N 188.230 2.153 30 40 AEEB CCOc1cc(F)c(CC#N)c(F)c1 38529895 HPCVPLVZPJZLOU-UHFFFAOYSA-N 197.184 2.430 30 40 AEEB C=C(C)C(=O)O[C@@H]1C[C@@H]2CC[C@@H]1C2 100061161 SKKHNUKNMQLBTJ-OPRDCNLKSA-N 180.247 2.294 30 40 AEEB C#CC[N+]1(C)[C@@H](C)CCC[C@@H]1C 1243444 NYBWTPILEWSXCR-QWRGUYRKSA-N 166.288 2.027 30 40 AEEB N#CC[C@H](C#N)c1ccccc1 1509374 PERNOSOTUDEXCY-SNVBAGLBSA-N 156.188 2.207 30 40 AEEB in-vitro CCCCCCCOC(N)=O 1865426 AXMPFOXRWZXZFA-UHFFFAOYSA-N 159.229 2.052 30 40 AEEB CC1(C)[C@H](C#N)CC[C@]1(C)C(=O)O 11804079 MPVYPDDIWQUOEU-OIBJUYFYSA-N 181.235 2.037 30 40 AEEB Cc1nccn1-c1ccc(C#N)cc1 12370675 FAMJRKMLLLJOGZ-UHFFFAOYSA-N 183.214 2.052 30 40 AEEB Cc1ccc(C(=O)CC=O)cc1C 19804906 PCYWTUAIDXXYFH-UHFFFAOYSA-N 176.215 2.075 30 40 AEEB CC(C)(C)c1cc(C(=O)CC#N)no1 91696067 VBUVJPKFDFZQAG-UHFFFAOYSA-N 192.218 2.068 30 40 AEEB C[C@H]1[C@@H]2CC[C@]1(C)[C@H](C=O)C2 104125698 XAYRCYGJLPOQRM-JXUBOQSCSA-N 152.237 2.258 30 40 AEEB C[C@H](F)COc1ccc(C#N)cc1 212795538 CKDFEZIJQUXSCY-QMMMGPOBSA-N 179.194 2.295 30 40 AEEB C=CCCCc1nccc(C)c1N 1857793356 ZMHCVQUJUKKRPE-UHFFFAOYSA-N 176.263 2.481 30 40 AEEB O/N=C\C=C\c1ccccc1 12370146 RUQDOYIAKHIMAN-DODKFZKMSA-N 147.177 2.160 30 40 AEEB C=C(C)C=C=CC(C)(C)OC[C@@H]1CO1 5377660 KNBZIBKYSJDGPK-ZOHDFZEYSA-N 194.274 2.468 30 40 AEEB FC(F)C(F)(F)[C@]1(F)OC1(F)F 8100989 UZMDMNZLGPBNGW-VKHMYHEASA-N 198.037 2.176 30 40 AEEB C/C(CCc1ccccc1)=N\O 12417336 FTYXDGNSLZMOQY-PKNBQFBNSA-N 163.220 2.469 30 40 AEEB C=CCCC(=O)CCC 37408503 NPPZHBOHFSDBRW-UHFFFAOYSA-N 126.199 2.322 30 40 AEEB in-vitro N#Cc1ccc(OC2CC=CC2)nc1 95919696 OQQLTMRXYUUSHX-UHFFFAOYSA-N 186.214 2.051 30 40 AEEB C#Cc1cc(F)cc(Cl)c1 66319023 CHJJZDFNDPTXAY-UHFFFAOYSA-N 154.571 2.460 30 40 AEEB C/C=C/C(=O)c1ccc(C#N)c(F)c1 306429866 PPXMSWLTBHAXKA-NSCUHMNNSA-N 189.189 2.456 30 40 AEEB C=C1OC(=O)[C@H]2CC[C@@H](C)C[C@@H]12 16608772 CQJWMUSQKXBBMM-YEPSODPASA-N 166.220 2.109 30 40 AEEB C[C@@H](C=O)c1ccccc1F 35923530 YBNBXDDQNRVUIN-ZETCQYMHSA-N 152.168 2.128 30 40 AEEB C=C[C@@H](C)NC(=O)OC(C)(C)C 38350391 KIFRIUDSLUQLOC-SSDOTTSWSA-N 171.240 2.086 30 40 AEEB N#Cc1cc2ccc(O)cc2o1 39136307 RJEXWPAKADEJBS-UHFFFAOYSA-N 159.144 2.010 30 40 AEEB C#Cc1cc(Br)cs1 95629863 OKSJGYZPEOFUFQ-UHFFFAOYSA-N 187.061 2.492 30 40 AEEB COc1cc(Cl)c(C#N)c(OC)c1 199754190 VZYHHQKYWQOFIT-UHFFFAOYSA-N 197.621 2.229 30 40 AEEB C=CCOc1cc(C)cc(C(=O)O)c1 218310575 RHWSMUOOAQBLAI-UHFFFAOYSA-N 192.214 2.258 30 40 AEEB C[C@@H]1CCCC[C@H]1OCC#N 19517276 NNCVZFUKMFMOJZ-RKDXNWHRSA-N 153.225 2.105 30 40 AEEB in-vitro c1ccc2c(c1)CCC[C@H]1O[C@H]21 19796265 OHWMCUHFWPORRH-GHMZBOCLSA-N 160.216 2.463 30 40 AEEB C=CC[C@H](N)c1ccsc1 42395151 GTPSTXJOYHKXLI-QMMMGPOBSA-N 153.250 2.324 30 40 AEEB COc1c(Cl)cccc1C#N 75085352 WWBDQIYXXXYFQJ-UHFFFAOYSA-N 167.595 2.220 30 40 AEEB O=C(C#Cc1ccccc1)C(F)(F)F 13859379 LISOVATZGSPQOC-UHFFFAOYSA-N 198.143 2.170 30 40 AEEB O=CCCCc1ccc(F)cc1 19728726 OEHFPKZFDGRMGH-UHFFFAOYSA-N 166.195 2.347 30 40 AEEB COc1cc(CS)cc(OC)c1 86895316 CQJVPNBRBKLOEA-UHFFFAOYSA-N 184.260 2.134 30 40 AEEB CC(C)(C)C(=O)C#CC(F)(F)F 199563861 OTXSLOHLIPHJHM-UHFFFAOYSA-N 178.153 2.167 30 40 AEEB ON=Cc1c(F)c(F)cc(F)c1F 382634806 MCPVKNJZWJTBQT-UHFFFAOYSA-N 193.099 2.051 30 40 AEEB O=C[C@H]1CC[C@H](OC(F)(F)F)CC1 953106384 HUHCJQJEYRNQTH-LJGSYFOKSA-N 196.168 2.281 30 40 AEEB CC[C@@H](C#N)C(=O)c1ccsc1 36915904 YGJFXIXFSCZHAI-ZETCQYMHSA-N 179.244 2.481 30 40 AEEB C=C[C@@H](O)CSc1ccccc1 38810383 VNCVKBPQHJPKEY-SECBINFHSA-N 180.272 2.326 30 40 AEEB Cc1nc(-c2cccnc2)ccc1C#N 47216195 DQSGRGIWLHIRGK-UHFFFAOYSA-N 195.225 2.324 30 40 AEEB Cc1ccc(F)cc1C#CC[C@H](C)O 95632421 JPFIALAVMCGEKG-JTQLQIEISA-N 192.233 2.257 30 40 AEEB CC#CN[C@@H]1CCc2ccccc21 115834570 IEEAKGKCXLIIDM-GFCCVEGCSA-N 171.243 2.244 30 40 AEEB C=CC(=O)c1ccc(F)cc1 2579516 HDQOQFCURUKAJI-UHFFFAOYSA-N 150.152 2.194 30 40 AEEB in-vitro C[C@H](C#N)c1ccc(F)cc1 6032428 JPTHCYFZRSLQMW-SSDOTTSWSA-N 149.168 2.453 30 40 AEEB C=CCO/N=C/c1ccccc1 24494687 VBQGDDYVFHCUGN-PKNBQFBNSA-N 161.204 2.223 30 40 AEEB O=C1C=C2C=C(O)CC[C@H]2CC1 196389513 LWNFFISCITYFKK-ZETCQYMHSA-N 164.204 2.128 30 40 AEEB CC(=N\O)/C(C)=N/Nc1ccccc1 19143824 HBVJDQXHKIWESL-BLTLMDCKSA-N 191.234 2.325 30 40 AEEB O=C[C@H]1C[C@H]1c1ccccc1F 75422234 VPDGYSQVSNKRQF-VXNVDRBHSA-N 164.179 2.128 30 40 AEEB CCO/C=C1/C[C@@H](C)CCC1=O 82556837 ZUWOIAQXNSLKNC-FZGDARCMSA-N 168.236 2.296 30 40 AEEB C#CCn1cc(-c2cccc(C)c2)cn1 85391582 JIBXTXQCLBYQOC-UHFFFAOYSA-N 196.253 2.492 30 40 AEEB CC1(C)CC(C)(C)[C@@H]2O[C@H]21 103708262 QIDAILJVYHXALV-RNFRBKRXSA-N 140.226 2.210 30 40 AEEB O=C1C=CC2=CC=CC=C(C=C1)C2 3847121 RWWZETHJYZXSMA-UHFFFAOYSA-N 170.211 2.494 30 40 AEEB C=C(C)C(=O)c1ccc(OC)cc1 8682280 SLINAHDDDUJVFL-UHFFFAOYSA-N 176.215 2.454 30 40 AEEB Cc1c[nH]c2ccc(C#N)cc12 83268868 LENPHOSQASNAFC-UHFFFAOYSA-N 156.188 2.348 30 40 AEEB C[C@@H]1CC[C@@](C)(C=O)C1 217890493 MZGZBRGBFPNHCH-HTQZYQBOSA-N 126.199 2.012 30 40 AEEB C#Cc1cc(C)sc1C 39049235 ZKVKXKISMSFNNO-UHFFFAOYSA-N 136.219 2.346 30 40 AEEB C#CC[C@H](CC(=O)O)c1ccccc1 90225789 MFBKGGTURGCUAO-LLVKDONJSA-N 188.226 2.268 30 40 AEEB Cc1c(Cl)cccc1C#C[C@@H](C)O 95631580 JDBNFHPOORLKHQ-MRVPVSSYSA-N 194.661 2.381 30 40 AEEB CCc1ccc(C#CCCCO)cc1 95632186 DPCNCGRQSOSZIZ-UHFFFAOYSA-N 188.270 2.373 30 40 AEEB CCOC(=O)CCCCCC#N 1598506 WPGIMPZMPWRYAI-UHFFFAOYSA-N 169.224 2.024 30 40 AEEB N#C[C@H]1C2CCC(CC2)[C@@H]1C#N 1675636 KQVJLZRILSXTIY-QLEHZGMVSA-N 160.220 2.086 30 40 AEEB Cc1ncc2ccccc2c1C#N 2391783 SZWLGBJCLZDZBY-UHFFFAOYSA-N 168.199 2.415 30 40 AEEB Cc1cc(Cl)c(O)cc1C#N 95932032 LYLKRRSRVCCNAR-UHFFFAOYSA-N 167.595 2.226 30 40 AEEB COc1cc2[nH]cc(C#N)c2cc1F 104460791 WSIJREMECTYCLG-UHFFFAOYSA-N 190.177 2.187 30 40 AEEB CCc1ccc(C#N)n1-c1cccnc1 225303047 LSOCMADROGWJII-UHFFFAOYSA-N 197.241 2.306 30 40 AEEB CC[C@H](C#N)NCc1ccccc1 37939448 ADSJFWPQMKSORW-LLVKDONJSA-N 174.247 2.078 30 40 AEEB Cn1cc(C(C)(C)C)cc1C#N 78404880 BPLQYRKLDKQBAC-UHFFFAOYSA-N 162.236 2.194 30 40 AEEB Cc1n[nH]c(C)c1/N=C/c1ccco1 100107105 UJJZDJIEBQOUKG-IZZDOVSWSA-N 189.218 2.370 30 40 AEEB CCCC/C(CC)=N/O 100427443 VRCWWHOADHLWNC-BQYQJAHWSA-N 129.203 2.417 30 40 AEEB Cc1c(CC#N)c(C)n(C)c1C 225973175 MIVWSXRNXYGSIG-UHFFFAOYSA-N 162.236 2.016 30 40 AEEB C#C[C@@](C)(F)C1CCC1 256049792 BLPMFQYNFTVBIS-MRVPVSSYSA-N 126.174 2.148 30 40 AEEB Cc1nc(C#N)ccc1C(F)(F)F 306913786 PXYNSHULIWFGOX-UHFFFAOYSA-N 186.136 2.281 30 40 AEEB O=C1C=CC(=S2CCCCC2)C=C1 334157150 JBTBXXTYLSJCHQ-UHFFFAOYSA-N 194.299 2.307 30 40 AEEB COc1cc(C)c(/C=N/O)c(C)c1 330243 QGSZGDITBMWRTL-IZZDOVSWSA-N 179.219 2.120 30 40 AEEB CCS/C=C\C#CC(C)(C)O 5714406 QWPPLGCFJIIWHY-VURMDHGXSA-N 170.277 2.028 30 40 AEEB C/C=N/c1ccccc1 17300129 BHGHXAOHFWSPNE-XNWCZRBMSA-N 119.167 2.409 30 40 AEEB C#CC[C@@](C)(O)c1ccccc1C 63076718 SYYWIMVNMOPTCH-GFCCVEGCSA-N 174.243 2.226 30 40 AEEB CO[C@@H](C#N)c1ccc(F)cc1 71790846 AXZDZULCUNJNHT-VIFPVBQESA-N 165.167 2.037 30 40 AEEB in-vitro N#Cc1cccn1-c1ccccc1F 1405822 YTAHCFFGNTUWGX-UHFFFAOYSA-N 186.189 2.488 30 40 AEEB Fc1ccc(F)c([C@H]2CO2)c1 22215711 QRCGXYLFXBWJEP-MRVPVSSYSA-N 156.131 2.036 30 40 AEEB in-vitro CCCCCC[n+]1ccc(C#N)cc1 1712165 ICALAUNKNFUQMS-UHFFFAOYSA-N 189.282 2.426 30 40 AEEB N#CC(=S)Nc1ccc(F)cc1 6512096 BRBRUGYQTAGYPY-UHFFFAOYSA-N 180.207 2.089 30 40 AEEB CSCCCCC#N 6019706 XPUDGEZWSNPCMM-UHFFFAOYSA-N 129.228 2.043 30 40 AEEB in-vitro C[C@@H]1CCCC/C1=N\N(C)C 18024633 KOJISORPGDYQQL-KGSKPCQNSA-N 154.257 2.114 30 40 AEEB N#CCCNc1cccc(F)c1 32006262 XOSSIXDEFMTZJX-UHFFFAOYSA-N 164.183 2.151 30 40 AEEB C#C[C@@H]1C[C@@H]1c1ccccc1 85210698 NTSXPVAFKWNQIA-KOLCDFICSA-N 142.201 2.423 30 40 AEEB CCCCCC/C=N/OC(N)=O 104093254 LHDROWFBKJQTQD-JXMROGBWSA-N 172.228 2.038 30 40 AEEB CCc1c(C=O)cc(C#N)n1C1CC1 225303650 FQYDDPKGXNXEPI-UHFFFAOYSA-N 188.230 2.070 30 40 AEEB Cc1ccc(C)c([C@@H](S)C(=O)O)c1 4362798 XYOSGYCYXVLMIS-SECBINFHSA-N 196.271 2.359 30 40 AEEB CC[S+](CC)C[S+](CC)CC 4995515 AVQFIPGBQCFRAZ-UHFFFAOYSA-N 194.409 2.260 30 40 AEEB CSc1ccc(CC=O)cc1 43502303 KYPNZBIRXXYZMV-UHFFFAOYSA-N 166.245 2.150 30 40 AEEB Cc1cc(C#CC(=O)O)ccc1Cl 95631694 VNQRCSZUOJFSAM-UHFFFAOYSA-N 194.617 2.085 30 40 AEEB CC(C)CCc1ccc(C#N)n1C 226024521 YHOPQARCVUOGIY-UHFFFAOYSA-N 176.263 2.485 30 40 AEEB C[C@]12CC[C@@H](CC#N)[C@]1(C)CC(=O)O2 252515495 KLBKMHMYFNSUAK-LSJOCFKGSA-N 193.246 2.022 30 40 AEEB C=C(Br)CNCCCC 2017517 RMUNFLYJZZIBJK-UHFFFAOYSA-N 192.100 2.285 30 40 AEEB COC[C@H](C)Nc1ccc(C#N)cc1 19867500 UQSJPZQQDNOOOP-VIFPVBQESA-N 190.246 2.005 30 40 AEEB N#CCc1nc(C(F)(F)F)cs1 35739951 DEYWGGKDOKCYST-UHFFFAOYSA-N 192.165 2.228 30 40 AEEB in-vitro CC(C)Oc1ccc(/C=N/O)cc1 57809289 RSFSIYPWOVTBLV-YRNVUSSQSA-N 179.219 2.282 30 40 AEEB CCN1c2ccccc2CC[C@@H]1C=O 96510400 WDPFPMBQNGXDDO-LLVKDONJSA-N 189.258 2.027 30 40 AEEB CCCCCC(=N\O)/C(C)=N\O 104371349 QWZWEPGZEVKURL-FKJILZIQSA-N 172.228 2.247 30 40 AEEB N#Cc1c(-c2ccccc2)coc1N 31777130 QNGBQONBZBPFQI-UHFFFAOYSA-N 184.198 2.400 30 40 AEEB C=CCOCc1ccccc1C(=O)O 35415276 IDYLMGUVIROWRN-UHFFFAOYSA-N 192.214 2.087 30 40 AEEB C#CCNC(=O)CCC1CCCCC1 40162178 YMDVDYQXIQIOJW-UHFFFAOYSA-N 193.290 2.096 30 40 AEEB Cc1ccn(-c2ccc(C#N)cc2)n1 52884180 WUHVINYLKIDGKO-UHFFFAOYSA-N 183.214 2.052 30 40 AEEB CC1(C)CC[C@@H](C=O)C1 87770722 AVOPMXMZEVBLIV-SSDOTTSWSA-N 126.199 2.012 30 40 AEEB CC#C[C@@H](C)CC 91366124 ABEXZFRJQJSEBW-ZETCQYMHSA-N 96.173 2.056 30 40 AEEB CCc1ccc(C#CC[C@@H](C)O)cc1 95632188 VHKMKRKJZVHYOW-LLVKDONJSA-N 188.270 2.371 30 40 AEEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)O)C2 100001887 JBNCRMFOHKBEFO-KCJUWKMLSA-N 180.247 2.454 30 40 AEEB O/N=C1\CCCc2sccc21 100056437 JMHKHQOLEYGCNT-VQHVLOKHSA-N 167.233 2.263 30 40 AEEB CCCCCCCCN(C)CCO 106462321 RCUDXOYBISJEAV-UHFFFAOYSA-N 187.327 2.271 30 40 AEEB N#Cc1cccc2ccc(O)cc12 2509475 UDGWTXRLMHXQKB-UHFFFAOYSA-N 169.183 2.417 30 40 AEEB in-vitro C=C(COC(C)=O)c1ccccc1 3848327 FXTGIMSXGTUMAN-UHFFFAOYSA-N 176.215 2.263 30 40 AEEB N#CCCN1CCCCCCC1 20265894 HJCMHTFNFPDXEW-UHFFFAOYSA-N 166.268 2.166 30 40 AEEB C=CCSc1nc(C)cc(C)n1 26780213 OAUSJJVFZOITJH-UHFFFAOYSA-N 180.276 2.372 30 40 AEEB C#Cc1ccc2[nH]ccc2c1 36533571 YVQWQKBEBCPNMH-UHFFFAOYSA-N 141.173 2.149 30 40 AEEB in-vitro Cc1ccccc1C(=O)/C=C/N(C)C 82545859 MTAPLSSLUPAWRM-CMDGGOBGSA-N 189.258 2.253 30 40 AEEB C=C[C@@H]1C[C@H]2C=C[C@H]1C2 100027804 INYHZQLKOKTDAI-HLTSFMKQSA-N 120.195 2.385 30 40 AEEB in-vitro CCc1cc(C#N)c2n1CCCC2 218298158 HQVLOCPKRHOFJU-UHFFFAOYSA-N 174.247 2.258 30 40 AEEB C[N+](C)(C)N=C1CCCCC1 4962970 XKJXDUUHTBGWAY-UHFFFAOYSA-N 155.265 2.013 30 40 AEEB CC1=CC[C@H](C#N)CC1 6130089 WJCYDDFWVABXMW-QMMMGPOBSA-N 121.183 2.256 30 40 AEEB CC(C)=C1C(=O)CC(C)(C)CC1=O 39246109 ZDFKYRBMJLTZCZ-UHFFFAOYSA-N 180.247 2.281 30 40 AEEB Cc1ccnc2ccc(C#N)cc12 82768454 AXQBQWNSWXTDCR-UHFFFAOYSA-N 168.199 2.415 30 40 AEEB Cc1nc2ncc(C#N)cc2c(C)c1C 95533180 RTGHJSXWEUNICQ-UHFFFAOYSA-N 197.241 2.427 30 40 AEEB Cc1ccc(C#CCCCO)cc1F 95633720 NFPSWSQZHXWMNI-UHFFFAOYSA-N 192.233 2.258 30 40 AEEB N#Cc1nc(Cl)c2ccccc2n1 95755966 STHFFVMWNKRMAQ-UHFFFAOYSA-N 189.605 2.155 30 40 AEEB O=C1C=C[C@H]2[C@@H]3c4ccccc4[C@@H]1[C@H]32 104283861 UFMRJSPXCBNNAG-BQUFFADESA-N 182.222 2.252 30 40 AEEB Cc1cccc([C@H]2CO2)c1 6071623 HLGUPCNLTKMZDU-SECBINFHSA-N 134.178 2.066 30 40 AEEB N#CCc1ccc(Cl)s1 19411203 PJYSKWNXENCVHP-UHFFFAOYSA-N 157.625 2.468 30 40 AEEB in-vitro Cc1cccc2[nH]cc(C#N)c12 26895391 RNMNPUCOFMWLLO-UHFFFAOYSA-N 156.188 2.348 30 40 AEEB O=C[C@@H]1C[C@H]1c1ccccc1F 75422236 VPDGYSQVSNKRQF-IONNQARKSA-N 164.179 2.128 30 40 AEEB N#Cc1cccc2ccoc12 83267808 HAICRZPDDBKXPQ-UHFFFAOYSA-N 143.145 2.304 30 40 AEEB CC[C@@H](C)/N=C\c1ccco1 104161212 CCZNXLODQZXGNU-FBHKUJJOSA-N 151.209 2.497 30 40 AEEB C#C[C@](C)(F)C1CCC1 256049793 BLPMFQYNFTVBIS-QMMMGPOBSA-N 126.174 2.148 30 40 AEEB O=C1C=C(Cl)C(=O)C2=C1CCCC2 1559523 HQJOHMUHZWBPRH-UHFFFAOYSA-N 196.633 2.132 30 40 AEEB C=C(C1CC1)C1CC1 1845658 RXCSODBXHNSSCQ-UHFFFAOYSA-N 108.184 2.363 30 40 AEEB in-vitro C=CCCCCCC=O 5193229 LIINGNMKNRSOGW-UHFFFAOYSA-N 126.199 2.322 30 40 AEEB in-vitro CC(C)(C)c1ccc(C(=O)NO)cc1 19478595 HVTKRCPHQXJOFW-UHFFFAOYSA-N 193.246 2.103 30 40 AEEB in-vivo CC(C)/N=C/C[C@@](C)(O)C(F)(F)F 33369424 DZFMFTPFIJTRNH-XIBZQWRXSA-N 197.200 2.169 30 40 AEEB N#CC[C@@H]1CCOc2ccccc21 39619025 KZYXMJQRCNOPEB-SECBINFHSA-N 173.215 2.466 30 40 AEEB C=CCc1cnccc1C 43505149 CEOVBRFPNRHHED-UHFFFAOYSA-N 133.194 2.119 30 40 AEEB N#CCc1csc(C(F)(F)F)n1 95635155 NYQYBCKESFZJFX-UHFFFAOYSA-N 192.165 2.228 30 40 AEEB in-vitro C[C@H](O)[C@H](C)S[C@H](C)[C@H](C)S 101751088 PHLKBLKTWMSFGF-DKXJUACHSA-N 194.365 2.196 30 40 AEEB endogenous,in-man O/N=C1\C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 105035379 ZOQDYKIXVHGLTC-XNBYBYRSSA-N 165.236 2.273 30 40 AEEB N#Cc1ccsc1Br 11920199 GHMDOVNPFWGFSZ-UHFFFAOYSA-N 188.049 2.382 30 40 AEEB in-vitro C=CCNc1nc2c(cc1C#N)CCC2 42245721 LUOHDKRPIOJUFA-UHFFFAOYSA-N 199.257 2.040 30 40 AEEB C=C1[C@@H](CO)C[C@H]2C[C@@H]1C2(C)C 98175143 BRKWYNDRBKKQSK-UTLUCORTSA-N 166.264 2.217 30 40 AEEB CC(C)(C#N)Nc1cnccc1Cl 225737743 QCTJBFWRFKQIKS-UHFFFAOYSA-N 195.653 2.449 30 40 AEEB C=CCCc1cc(Cl)ncn1 409430957 OJKYZSOGWUJGQM-UHFFFAOYSA-N 168.627 2.249 30 40 AEEB C=CCCC1(C)O[C@@H](C)[C@H](C)O1 1689299 BRZKFEPGAXPFFG-IUCAKERBSA-N 170.252 2.493 30 40 AEEB C=CCC(F)(F)F 2581447 WCNKHTIPPVQEQW-UHFFFAOYSA-N 110.078 2.125 30 40 AEEB C[C@@H]1CCCC[C@H]1S 26515300 ICOZZYFCTGILJV-RNFRBKRXSA-N 130.256 2.495 30 40 AEEB N#Cc1cccn1-c1ccc(O)cc1 223738457 LWUIENDCRPBBNT-UHFFFAOYSA-N 184.198 2.055 30 40 AEEB CC[C@@H]1CCCC[C@H]1C=O 69049527 NIXUOGKVYMTEBP-BDAKNGLRSA-N 140.226 2.402 30 40 AEEB CCCn1c(C#N)cc(C=O)c1CC 225303451 XEBWCELELDIKDZ-UHFFFAOYSA-N 190.246 2.145 30 40 AEEB O=C[C@@H]1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12 238809485 USPJNXWHVJTDJW-LADJIXMOSA-N 164.248 2.258 30 40 AEEB C=C1CCCN(C(=O)c2ccoc2)C1 585148475 WXRMKRKTIWDACT-UHFFFAOYSA-N 191.230 2.072 30 40 AEEB CC1=CC(=O)c2ccc(F)cc2C1=O 1595348 KNHPNPYWLBOPBG-UHFFFAOYSA-N 190.173 2.151 30 40 AEEB C=CC#CCCCC 2564099 UEKPKVCWUZMBML-UHFFFAOYSA-N 108.184 2.366 30 40 AEEB CC(C)/C=C/C(=O)C(C)C 5358273 FXHCGFPVKLZHCE-AATRIKPKSA-N 140.226 2.424 30 40 AEEB N#Cc1cncc(Cl)c1Cl 96515755 GNYISXOUYFOTGA-UHFFFAOYSA-N 173.002 2.260 30 40 AEEB COc1ccc2c(c1)CCC[C@@H]1O[C@@H]21 19796291 LZFXIPBZDUSMBH-RYUDHWBXSA-N 190.242 2.471 30 40 AEEB C[C@H](O)CC#Cc1cc(F)cc(F)c1 95631914 RZXZWMADOCRBCR-QMMMGPOBSA-N 196.196 2.087 30 40 AEEB CCCN1C[C@@H](C=O)c2ccccc21 217553075 BBUCZGDUXPORHM-JTQLQIEISA-N 189.258 2.199 30 40 AEEB Cc1ccccc1CCS 34448598 HBYJZCMLUXVPTJ-UHFFFAOYSA-N 152.262 2.467 30 40 AEEB OCCC#Cc1ccc(Cl)c(F)c1 95633368 UFKNNAFHEHEYPK-UHFFFAOYSA-N 198.624 2.213 30 40 AEEB C=CCC(=O)OC[C@@H]1C[C@H]2C=C[C@H]1C2 104367389 URKNPRYVBZUDLQ-DCAQKATOSA-N 192.258 2.318 30 40 AEEB O=CC1C[C@@H]2CCCC[C@H]2C1 219216749 XTLZBRIOSIPNPP-UWVGGRQHSA-N 152.237 2.402 30 40 AEEB C=C(C)[C@@H]1Cc2[nH]nc(C)c2C1 8973281 LOSPRTHROBDWOS-QMMMGPOBSA-N 162.236 2.009 30 40 AEEB biogenic C#C[C@@]1(O)C[C@@H](C(C)C)CC[C@H]1C 12243715 UNRBJPBPUKHWSA-GRYCIOLGSA-N 180.291 2.443 30 40 AEEB CC1(C)CCC[C@H](C=O)C1 33951047 TUXUBPZOTSIPJA-QMMMGPOBSA-N 140.226 2.402 30 40 AEEB in-vitro Cc1ccc(-c2c[nH]c(N)c2C#N)cc1 38540272 HWOHHBHQMXCJJK-UHFFFAOYSA-N 197.241 2.444 30 40 AEEB in-vitro Cc1cccc(C2=CC(=O)C=CC2=O)c1 59567769 JFNWRNWSCMSBNI-UHFFFAOYSA-N 198.221 2.086 30 40 AEEB C#CC[C@@H](C)CC 91366122 YFZSGTDENCTWGW-ZETCQYMHSA-N 96.173 2.056 30 40 AEEB Cc1cccc(/N=N\C(C#N)C#N)c1 104331480 RBXINBFALYDCDW-YPKPFQOOSA-N 184.202 2.494 30 40 AEEB C=C[C@H](CCC)CC(=O)O 104721399 KZWOOKRTUFEPDG-SSDOTTSWSA-N 142.198 2.063 30 40 AEEB C=C[C@H](C)[C@@](C)(O)C(C)C 5761245 MXUVULIBGSLKGS-IUCAKERBSA-N 142.242 2.216 30 40 AEEB C[C@@H]1O[C@H]1c1ccc(F)cc1 22221138 CAZZJCNYSROITF-IMTBSYHQSA-N 152.168 2.286 30 40 AEEB in-vitro N#Cc1ccc(-c2ccccn2)nc1 37626005 PXIRMJXGWBMBHR-UHFFFAOYSA-N 181.198 2.015 30 40 AEEB C[C@]12CO[C@]3(CC=O)C[C@H]1CC[C@@]32C 575422577 IBKZIXOPQDFZSO-WRWGMCAJSA-N 194.274 2.171 30 40 AEEB CC(C)=CCOc1cc(C#N)ccn1 1775973252 KXXOCHZSVDFGBB-UHFFFAOYSA-N 188.230 2.298 30 40 AEEB C=C1CCC[C@@H]2O[C@H](OC)CC[C@@H]12 1613583 GGLLEFPUPGJBBI-DCAQKATOSA-N 182.263 2.494 30 40 AEEB CC(/C=C/c1ccc(O)cc1)=N\O 12341456 AOIRAUWUJSIHDZ-FWTOVJONSA-N 177.203 2.256 30 40 AEEB CC(C)C[C@H](C)S 20476571 JBCIMWBQDMBMMP-LURJTMIESA-N 118.245 2.351 30 40 AEEB Cc1cc(C#N)ccc1NC1CC1 37732579 HXAWXHSGVPCOQX-UHFFFAOYSA-N 172.231 2.441 30 40 AEEB in-vitro COc1cc(Cl)ccc1CC#N 44369642 ZXJARSBOCSFHDH-UHFFFAOYSA-N 181.622 2.415 30 40 AEEB CNc1cc(C#N)c2ccccc2n1 68592499 CBKYBPQWMMTFMT-UHFFFAOYSA-N 183.214 2.148 30 40 AEEB in-vitro C=CCCc1nccc(C)c1N 1857793281 JLNZKIWWPFBNSF-UHFFFAOYSA-N 162.236 2.091 30 40 AEEB C#CCCCCCCCCC(=O)NO 5220173 VFVVELWZPKKUJY-UHFFFAOYSA-N 197.278 2.246 30 40 AEEB Cc1ccc(CS)o1 32154769 MGLMZOFGBDYNMH-UHFFFAOYSA-N 128.196 2.018 30 40 AEEB endogenous,in-man C#Cc1cc2ccccc2cn1 82046847 QORFAVRMLCVVPW-UHFFFAOYSA-N 153.184 2.216 30 40 AEEB N#CCOc1cccc(Cl)c1F 95734078 BCXFDASWWJGLLU-UHFFFAOYSA-N 185.585 2.381 30 40 AEEB CC(C)n1ncc2c1C[C@H](C#N)CC2 219703665 URLATPZABVXCJM-SECBINFHSA-N 189.262 2.092 30 40 AEEB C[C@]12CC[C@H](CC#N)[C@]1(C)CC(=O)O2 252515496 KLBKMHMYFNSUAK-MIMYLULJSA-N 193.246 2.022 30 40 AEEB Cc1nc2ccccc2nc1CC#N 20281204 QDELWVQHBVDWLQ-UHFFFAOYSA-N 183.214 2.004 30 40 AEEB C=C(Cl)Cc1ccccn1 43209580 WAOKOBNHBVKFCR-UHFFFAOYSA-N 153.612 2.377 30 40 AEEB C#Cc1ccc2cc[nH]c2c1 95704941 WELRFNXKVCXFMZ-UHFFFAOYSA-N 141.173 2.149 30 40 AEEB C#CC[C@@](C)(O)c1ccc(F)cc1F 575447604 ASCHRJKBLUPGNX-LLVKDONJSA-N 196.196 2.196 30 40 AEEB CCCC(=O)Nc1ccc(C#N)cc1 45827 VLSIBUKRBDSNAJ-UHFFFAOYSA-N 188.230 2.297 30 40 AEEB CC(=O)/C=C/c1ccc(C)o1 259259 FKNBELIGEMXLJS-HWKANZROSA-N 150.177 2.190 30 40 AEEB O=CCSCc1ccccc1 1685250 DVXJHLBTPJVZEA-UHFFFAOYSA-N 166.245 2.119 30 40 AEEB in-vitro N#CCCN1CC2CCC(CC2)C1 1699262 JNCYTWAHOBNKPI-UHFFFAOYSA-N 178.279 2.022 30 40 AEEB CCC(C)(C#N)CC 2516103 SVVQGVDNIZXKCN-UHFFFAOYSA-N 111.188 2.336 30 40 AEEB CSc1ccccc1OC[C@H]1CO1 39255291 BVPTWWOAYRPTPY-MRVPVSSYSA-N 196.271 2.186 30 40 AEEB Cc1c(Cl)cccc1C#CC(=O)O 85396929 KILWICSMNGQSBX-UHFFFAOYSA-N 194.617 2.085 30 40 AEEB C=CC(=C)C[C@H](O)C=C(C)C 2597109 NHMKYUHMPXBMFI-SNVBAGLBSA-N 152.237 2.446 30 40 AEEB in-vitro CCCCCCC(=O)/C=C/C(=O)O 34406095 GRJDSDYCDCWOJW-BQYQJAHWSA-N 184.235 2.167 30 40 AEEB N#Cc1ccoc1C(F)(F)F 57349084 MPHGGFPJSYHTLX-UHFFFAOYSA-N 161.082 2.170 30 40 AEEB CCCCCCCCNCCNC 100167960 NBWMKNMQIZNANK-UHFFFAOYSA-N 186.343 2.156 30 40 AEEB CCOC(=O)[C@@](C)(C#N)[C@@H](C)CC 1716678 GSTHXUCQJDDEPI-WPRPVWTQSA-N 183.251 2.125 30 40 AEEB C/C(=N\[N+](C)(C)C)c1ccccc1 17419768 LWWZABCGEWMYFH-ZRDIBKRKSA-N 177.271 2.117 30 40 AEEB CC1CCC(C#N)CC1 34123328 QUDYVSRXUSHARR-UHFFFAOYSA-N 123.199 2.336 30 40 AEEB in-vitro C=CCNC(=O)c1ccccc1Cl 3105566 RRTKKTTXRXQMEF-UHFFFAOYSA-N 195.649 2.256 30 40 AEEB O/N=C/c1cccc(Cl)c1F 100479075 DVVQELKQJJTHIY-ONNFQVAWSA-N 173.574 2.287 30 40 AEEB C=C1CCCN(Cc2cccn2C)C1 575606306 HVTKRPNGOJHOBZ-UHFFFAOYSA-N 190.290 2.177 30 40 AEEB Cc1cc(C)c(CC=O)c(C)c1 1715953 HXMXUWHNVNPJRR-UHFFFAOYSA-N 162.232 2.353 30 40 AEEB CC1=CC[C@H](C=O)[C@@H](C)C1 3882932 CHVQGLOTUNUPHU-DTWKUNHWSA-N 138.210 2.178 30 40 AEEB C#C[C@H](O)c1c(C)cc(C)cc1C 83052940 SSQIREZLPXOTNB-NSHDSACASA-N 174.243 2.278 30 40 AEEB CC1(C)[C@H]2CC[C@]1(C)C(=O)C=C2O 100363550 CZNRVVWWEPXWRX-WRWORJQWSA-N 180.247 2.454 30 40 AEEB O/N=C/[C@@H]1C[C@@H]1c1ccccc1 219080468 DKCBPFCOKGAMGV-BASITXKASA-N 161.204 2.250 30 40 AEEB CC(C)(C)[C@H]1CCC(=O)[C@H](C=O)C1 43651709 ZFTBRPYFPLXTSI-IUCAKERBSA-N 182.263 2.217 30 40 AEEB O/N=C/c1cccc(Cl)c1 100024364 PEGODJOFVRYPMO-WEVVVXLNSA-N 155.584 2.148 30 40 AEEB in-vitro N#CCCOC1CCCCC1 1695422 KIYRTZOGFLTVIC-UHFFFAOYSA-N 153.225 2.249 30 40 AEEB COc1cccc([C@@H]2C[C@@H]2C#N)c1 41198612 OOYPTIAPNYAVSK-KOLCDFICSA-N 173.215 2.322 30 40 AEEB N#CC1(CN2CCCCC2)CCC1 85390615 LGHDMBZXIQTJKT-UHFFFAOYSA-N 178.279 2.166 30 40 AEEB C#C[C@H](N)c1ccccc1C(F)(F)F 85399475 GFKBXIDUACSNES-VIFPVBQESA-N 199.175 2.338 30 40 AEEB Cc1ccc(C#CC[C@H](C)O)c(C)c1 95633537 GRPNXOGCWHVJLU-LBPRGKRZSA-N 188.270 2.426 30 40 AEEB O=CCC(=O)c1ccc(Cl)s1 101869728 AYRQKKDNWZXSAN-UHFFFAOYSA-N 188.635 2.173 30 40 AEEB C[C@@H]1C[C@H]2C[C@@H]1[C@H](C#N)[C@@H]2C 9065388 MKFSLBADTQAFOB-FHNUBNKASA-N 149.237 2.438 30 40 AEEB C=CC[C@@H]1CCC/C1=N/O 17175976 SHMBUQUHJIWWCQ-HPWUZBQLSA-N 139.198 2.193 30 40 AEEB CC(C)(C)Nc1ccc(N)cc1C#N 20134901 WTPCWJOFNADRII-UHFFFAOYSA-N 189.262 2.351 30 40 AEEB CCOc1c(N)cc(Cl)cc1C#N 57332067 TZSZVIAWLJVJMK-UHFFFAOYSA-N 196.637 2.193 30 40 AEEB C[Si](C)(C)C#Cc1ccc(C=O)o1 169949690 ASZDEKANLLJUST-UHFFFAOYSA-N 192.290 2.321 30 40 AEEB N#Cc1ccnc(Cl)c1Cl 40566709 HXRFGNCWSFAQOK-UHFFFAOYSA-N 173.002 2.260 30 40 AEEB in-vitro C=CCNC(=O)N(C)[C@H](C)C(C)(C)C 70012397 UWOIWEYNCIPHLK-SECBINFHSA-N 198.310 2.248 30 40 AEEB N#C[C@H](C=O)c1ccc2ccccc2n1 12564882 ANPAGXDLDPAMBS-SNVBAGLBSA-N 196.209 2.041 30 40 AEEB COc1cccc2[nH]cc(C#N)c12 26895393 CQQKEAUKMZGVCS-UHFFFAOYSA-N 172.187 2.048 30 40 AEEB in-vitro OCCCCC#Cc1ccccc1 34540505 RVPSGOOCCWIQDP-UHFFFAOYSA-N 174.243 2.201 30 40 AEEB N#CCCc1nc2ccccc2[nH]1 44550797 CKPCDTRDHYFHLI-UHFFFAOYSA-N 171.203 2.019 30 40 AEEB C=Cc1ccc(O[C@@H]2CO2)cc1 98213325 RJSWSXZZGZEFEJ-SNVBAGLBSA-N 162.188 2.065 30 40 AEEB Cl/N=C1/C=CC=C/C1=N\Cl 100368122 RPGWWMBMIIJENL-VTBWALSUSA-N 175.018 2.302 30 40 AEEB CCCC1(CCC)CO1 22012130 YSJRGADMSFUEEA-UHFFFAOYSA-N 128.215 2.356 30 40 AEEB CC(C)N(CCS)C(C)C 5138319 IFZVKYXDCOHPOT-UHFFFAOYSA-N 161.314 2.035 30 40 AEEB C=CCCC1(C)O[C@@H](C)[C@@H](C)O1 12402988 BRZKFEPGAXPFFG-ULKQDVFKSA-N 170.252 2.493 30 40 AEEB O=C1C=C(Sc2ccccn2)CC1 38700981 NIUMMPPDYFNEEB-UHFFFAOYSA-N 191.255 2.421 30 40 AEEB SCc1ccnc(Cl)c1 89261856 VTKQYIISJMNUJW-UHFFFAOYSA-N 159.641 2.165 30 40 AEEB O=C[C@@H]1CC[C@H](C(F)(F)F)C1 108285787 ZGYDGJGKWNPOJB-RITPCOANSA-N 166.142 2.164 30 40 AEEB N#CCc1ccoc1C(F)F 217643114 IRZGXFPBSUCUEL-UHFFFAOYSA-N 157.119 2.283 30 40 AEEB C/C=C(/C)[C@](C#N)(CC)C(=O)OCC 16929445 UCNZTPZUXJTJOF-YOOZJCNJSA-N 195.262 2.436 30 40 AEEB C=C[C@H](Cc1ccc(F)cc1)C(=O)O 83328386 UGMPZKAPDKYEHR-SECBINFHSA-N 194.205 2.255 30 40 AEEB C=C1C(=O)O[C@@]2(C)CCCC[C@@H]12 1559204 CPAWXRWDKTWXJD-WPRPVWTQSA-N 166.220 2.048 30 40 AEEB C[C@]1(C=O)C[C@@H]1c1ccccc1 39060504 PHEQDTOMKNXMHJ-GHMZBOCLSA-N 160.216 2.379 30 40 AEEB N#Cc1nc2ccccc2cc1F 71256362 UKCYBNOLAIKXPT-UHFFFAOYSA-N 172.162 2.246 30 40 AEEB CP1(=O)C[C@@]23CCCC[C@@]2(C1)O3 104192766 RNTSQFRBGNKYQJ-IUCAKERBSA-N 186.191 2.075 30 40 AEEB C=C(F)C(F)(F)Cl 141153181 VTOPKRLXDFCFGJ-UHFFFAOYSA-N 130.496 2.301 30 40 AEEB COc1ccc(C#N)c2cc[nH]c12 37625158 LULIBONCXYGHCY-UHFFFAOYSA-N 172.187 2.048 30 40 AEEB Cc1cccc([C@@H](C)C=O)c1 107157272 BQOMLDKKNSTBKM-VIFPVBQESA-N 148.205 2.297 30 40 AEEB in-vitro C[C@H]1CCc2nc(CC#N)sc2C1 19441285 QKBRRZWOBDCNPT-ZETCQYMHSA-N 192.287 2.334 30 40 AEEB in-vitro N#CCc1ccn(C2CCCC2)n1 72209577 XJKVJURGXVDKRG-UHFFFAOYSA-N 175.235 2.064 30 40 AEEB CC(C)c1ccc(C#N)nc1 34291278 SVHPHQGAEDHOIP-UHFFFAOYSA-N 146.193 2.077 30 40 AEEB N#C[C@H]1CSc2ccccc2O1 39646128 POYNMLKHUGUPKH-ZETCQYMHSA-N 177.228 2.063 30 40 AEEB in-vitro N#C[C@@H](CC1CCCCC1)C(=O)O 306378877 ZDTBZSDOZLPCDF-SECBINFHSA-N 181.235 2.181 30 40 AEEB CC(C)(C#N)CCCC#N 1654075 GBRNFMUKXFZFRJ-UHFFFAOYSA-N 136.198 2.230 30 40 AEEB C[C@H]1CCCC[C@@H]1S 26515299 ICOZZYFCTGILJV-BQBZGAKWSA-N 130.256 2.495 30 40 AEEB C=CCCC[C@H](N)C1CC1 70594201 LWOVWZSPTBNAMM-VIFPVBQESA-N 139.242 2.080 30 40 AEEB Cl/N=C1/C=CC=C/C1=N/Cl 100368124 RPGWWMBMIIJENL-OZDSWYPASA-N 175.018 2.302 30 40 AEEB O=CC1CCC2(CC1)CC2 98095714 LQPGRYWUUGVTPV-UHFFFAOYSA-N 138.210 2.156 30 40 AEEB COc1ccccc1OCCS 41202698 LMQCXJSFYQPNFP-UHFFFAOYSA-N 184.260 2.004 30 40 AEEB C=C(C)/C=C/C 1713179 RCJMVGJKROQDCB-SNAWJCMRSA-N 82.146 2.139 30 40 AEEB C=C(C)[C@@H](CC=O)CCC(C)=O 33505857 OGCGCISRMFSLTC-SNVBAGLBSA-N 168.236 2.137 30 40 AEEB COc1ccc2c(c1)[C@@H]1O[C@H]1CC2 100234956 RUCLYSUECJYTCJ-QWRGUYRKSA-N 176.215 2.081 30 40 AEEB CCOc1c(F)cc(C#N)cc1F 38529876 QSLWOCXSGQJUSS-UHFFFAOYSA-N 183.157 2.235 30 40 AEEB C=C1C[C@H]2CC(N)C[C@@H](C1)C2 221070439 JKGZEVNFWGBTTG-ULKQDVFKSA-N 151.253 2.080 30 40 AEEB C#CCOC(=O)Nc1cccc(C)c1 1600845 RFPIAKIFWFMDOQ-UHFFFAOYSA-N 189.214 2.177 30 40 AEEB N#CCSc1ccccc1F 19847576 GKYWWBXVQGKROM-UHFFFAOYSA-N 167.208 2.441 30 40 AEEB N#CCCc1noc2ccccc12 39200233 UVECZJOMLAWTEK-UHFFFAOYSA-N 172.187 2.284 30 40 AEEB in-vitro CCCCc1ccc(C#N)n1C 226026368 UMIMSTKUAIGKCH-UHFFFAOYSA-N 162.236 2.239 30 40 AEEB C[C@@H]1[C@H](C#N)[C@@H]2C[C@H]1C[C@@H]2C 239347203 MKFSLBADTQAFOB-OEZYJKACSA-N 149.237 2.438 30 40 AEEB CCc1cc(C#N)c(NC(C)=O)s1 367536 LEQGPCSDJKGWNS-UHFFFAOYSA-N 194.259 2.141 30 40 AEEB N#Cc1cc(OCC2CC2)ccc1O 95721251 JWXAJFQPWNWTBL-UHFFFAOYSA-N 189.214 2.053 30 40 AEEB COc1ccnc(C2(C#N)CCC2)c1 261264726 MLYVOWGROQUJMD-UHFFFAOYSA-N 188.230 2.035 30 40 AEEB C=Nc1ccccc1 1682670 VULHYRAYXYTONQ-UHFFFAOYSA-N 105.140 2.019 30 40 AEEB CC[C@H](CC#N)NCc1ccccc1 36987059 QEBIAEXYSLVUQI-GFCCVEGCSA-N 188.274 2.468 30 40 AEEB N#Cc1ccc(C2CC2)nc1Cl 40564713 POXUDNZBBBNHSY-UHFFFAOYSA-N 178.622 2.484 30 40 AEEB CN[C@H](C#N)c1ccc(Cl)c(F)c1 43390682 ZOGATNGUJMOXBG-SECBINFHSA-N 198.628 2.263 30 40 AEEB Cc1cc(C#N)cnc1NC(C)C 72221958 YGPUOHKQEPEKNX-UHFFFAOYSA-N 175.235 2.082 30 40 AEEB N#Cc1cc2cc(F)ccc2cn1 95935976 JLBISVKBXOJAFW-UHFFFAOYSA-N 172.162 2.246 30 40 AEEB CCOCC1(C#N)CC2(CC2)C1 96526975 SCEAXEMOCINWEB-UHFFFAOYSA-N 165.236 2.107 30 40 AEEB CC(=O)/C=C(/C)NCc1ccccc1 100248156 SQEZUXJOCKMERB-NTMALXAHSA-N 189.258 2.269 30 40 AEEB C=CC[C@@H]1CCC/C1=N\O 104271550 SHMBUQUHJIWWCQ-BDGYDECCSA-N 139.198 2.193 30 40 AEEB C=C(C)C(=O)c1ccccc1 1638502 KJCFAQDTHMIAAN-UHFFFAOYSA-N 146.189 2.445 30 40 AEEB CC(C)(C)c1c[nH]c(C#N)c1 39224027 FNFQKDNXWHWBFY-UHFFFAOYSA-N 148.209 2.184 30 40 AEEB Cc1ccc(-c2cc(CC#N)n[nH]2)cc1 72220749 STGYTXNBWMZKBA-UHFFFAOYSA-N 197.241 2.451 30 40 AEEB O=C1C=C2CCCC[C@@H]2CC1 5081085 FOCKPZOFYCTNIA-MRVPVSSYSA-N 150.221 2.466 30 40 AEEB Cc1cc(C)cc([C@H]2CO2)c1 6069939 UBGIJOKJNYTJKE-SNVBAGLBSA-N 148.205 2.375 30 40 AEEB Cc1ccc(-n2cc(C#N)cc2N)cc1 12397037 KGYZICAUFUSSCT-UHFFFAOYSA-N 197.241 2.240 30 40 AEEB N#C[C@H](CO)Cc1ccc(Cl)cc1 63064077 XUYUWBQKTKJMRD-SECBINFHSA-N 195.649 2.015 30 40 AEEB C=CCc1ccccc1OC[C@H]1CO1 586608 XENMLDGAMXHYMH-LLVKDONJSA-N 190.242 2.193 30 40 AEEB C[C@@H](C#N)c1cccc(F)c1 37245413 VXLJRZFJNZUUMT-ZETCQYMHSA-N 149.168 2.453 30 40 AEEB O=C1C=C(N2CCCC2)c2ccccc21 1745168 HENNXBXBNDVOIT-UHFFFAOYSA-N 199.253 2.320 30 40 AEEB CC(C)(O)C#Cc1ccc(F)c(F)c1 22203374 HJJPINMOGHZVIM-UHFFFAOYSA-N 196.196 2.087 30 40 AEEB Cc1ccc(C#N)c(NC2CCC2)n1 52211385 ZCOHGRZLMUGIOC-UHFFFAOYSA-N 187.246 2.226 30 40 AEEB C#C[C@H](N)c1cccc(C(F)(F)F)c1 83945029 XOQKJWUTBVOTNZ-VIFPVBQESA-N 199.175 2.338 30 40 AEEB CCCCCCC[C@@](C)(N)C(=O)O 98207795 MLEJPUOWUJAQAF-SNVBAGLBSA-N 187.283 2.149 30 40 AEEB in-vitro O=C[C@H]1CCC[C@@H](OC(F)(F)F)C1 953106080 NCSFHCSPPYOMIM-NKWVEPMBSA-N 196.168 2.281 30 40 AEEB N#Cc1cc(F)cc2[nH]ccc12 43220635 KSBKKEOQTYERNT-UHFFFAOYSA-N 160.151 2.179 30 40 AEEB Cc1cccc(C#CC[C@@H](C)O)c1C 95632049 JBAOUGZRMNXICE-LLVKDONJSA-N 188.270 2.426 30 40 AEEB C/C(=N/O)C(C)(C)N1CCCCCC1 5369831 JYFYFCCFQMYHAR-BENRWUELSA-N 198.310 2.491 30 40 AEEB C#Cc1cc(C(F)(F)F)ccn1 34016853 OGBDFPAAGYXBNT-UHFFFAOYSA-N 171.121 2.082 30 40 AEEB COc1ccc2occ(C#N)c2c1 75085617 REAVWSOGPXIVCZ-UHFFFAOYSA-N 173.171 2.313 30 40 AEEB Cc1cccc(C)c1C(=O)CC#N 2579820 ZRGDABNLAQETGR-UHFFFAOYSA-N 173.215 2.400 30 40 AEEB C=C(C)C=C=CC(C)(C)OC[C@H]1CO1 5377662 KNBZIBKYSJDGPK-JDLXGLENSA-N 194.274 2.468 30 40 AEEB CC1(C)CCC[C@@](C)(C#N)O1 5415144 NMPGXAPZEWDEQW-VIFPVBQESA-N 153.225 2.248 30 40 AEEB N#C[C@H](CO)Cc1ccccc1Cl 63064083 GDFGQPZBRSQOSG-MRVPVSSYSA-N 195.649 2.015 30 40 AEEB N#Cc1cnn(CC2CCCCC2)c1 96526505 PHGMQKLXXFMJNC-UHFFFAOYSA-N 189.262 2.335 30 40 AEEB CN(C)[C@@H](C#N)c1c[nH]c2ccccc12 19797943 HBQFMIIRIKMRPI-LBPRGKRZSA-N 199.257 2.294 30 40 AEEB CCC(=O)c1ccc(F)c(C#N)c1 32006953 SKPZNDCMGADSKU-UHFFFAOYSA-N 177.178 2.290 30 40 AEEB COc1cccc(C2(C=O)CCC2)c1 84350030 RVMAJTQIFTWHCY-UHFFFAOYSA-N 190.242 2.316 30 40 AEEB N#Cc1cncc(-c2ccoc2)c1 91366289 OLPBLOFGBRVOMS-UHFFFAOYSA-N 170.171 2.213 30 40 AEEB C#CCOc1c(C)cc(C)cc1C#N 225291806 GNPQRCCXIWKTTD-UHFFFAOYSA-N 185.226 2.187 30 40 AEEB CCCCCCC[C@](C)(N)C(=O)O 1652267 MLEJPUOWUJAQAF-JTQLQIEISA-N 187.283 2.149 30 40 AEEB Cc1cccc(C#CCCCO)c1C 95632047 BYEVERXIAWHABD-UHFFFAOYSA-N 188.270 2.427 30 40 AEEB CCn1c(C#N)cc(N)c1CC(C)C 225851041 WQVZKSBRTSCGCU-UHFFFAOYSA-N 191.278 2.160 30 40 AEEB CCCC(C)(C)S 5298742 ISUXQQTXICTKOV-UHFFFAOYSA-N 118.245 2.495 30 40 AEEB in-vitro CN(C)/N=C/C=C\c1ccccc1 17002825 WUBUQVFPZNEPKG-QTJHGLNVSA-N 174.247 2.247 30 40 AEEB N#Cc1cccc(OCC(F)F)c1 37755979 RANXRCVISSQKCM-UHFFFAOYSA-N 183.157 2.202 30 40 AEEB C#CC1Cc2ccccc2C1 95936809 VBPCNPKWGNPXSM-UHFFFAOYSA-N 142.201 2.035 30 40 AEEB C=CC[C@]1(C(=O)OCC)C=CCC1 95951486 DJDHXQKIAVBZFO-NSHDSACASA-N 180.247 2.462 30 40 AEEB biogenic C/C(=N/O)c1ccc2ccccc2n1 104097937 LCSJGIASJLQZLA-JYRVWZFOSA-N 186.214 2.433 30 40 AEEB C[C@H]1CCCC[C@@H]1C#N 37245591 BHPVHUWELLQKHU-JGVFFNPUSA-N 123.199 2.336 30 40 AEEB in-vitro C=CC[C@@]1(C(=O)OCC)C=CCC1 95951487 DJDHXQKIAVBZFO-LLVKDONJSA-N 180.247 2.462 30 40 AEEB biogenic O/N=C1\C[C@H]2C[C@H]1[C@H]1C=CC[C@@H]21 104372674 UNROLZDFYHGANB-XNBYBYRSSA-N 163.220 2.049 30 40 AEEB C=C1C[C@H]2CC(NC(C)=O)=C[C@@H](C1)C2 271705 XEYRFYLLTNHUQE-WDEREUQCSA-N 191.274 2.383 30 40 AEEB C[C@]12CO[C@]3(C#N)C[C@H]1CC[C@]23C 1038980 XBMWCUVXCWPUQN-YTWAJWBKSA-N 177.247 2.105 30 40 AEEB N#CCCc1ccc([N+](=O)[O-])cc1 2510877 GVBCIYYRQGBBPO-UHFFFAOYSA-N 176.175 2.051 30 40 AEEB in-vitro CC(C)/C=N\N=C\C(C)C 5081679 VKDRLYGAGSHPHD-VTBWALSUSA-N 140.230 2.355 30 40 AEEB CC(C)/C=N\N=C/C(C)C 16928457 VKDRLYGAGSHPHD-OZDSWYPASA-N 140.230 2.355 30 40 AEEB CCCCCC(=N\O)/C(C)=N/O 104371357 QWZWEPGZEVKURL-FIFLTTCUSA-N 172.228 2.247 30 40 AEEB COc1cc2c(cc1C)[C@@H](C#N)C2 3848159 CMYMGLYZLOQEKJ-SECBINFHSA-N 173.215 2.167 30 40 AEEB CC(C)(CO)/N=C/c1ccccc1F 18055606 QBZHCCCZXWBPPN-NTUHNPAUSA-N 195.237 2.016 30 40 AEEB O=CCSc1ccc(F)cc1 19686059 NFITYNKSOMGOKP-UHFFFAOYSA-N 170.208 2.117 30 40 AEEB C[C@H]1C[C@@H]2C[C@@H]1[C@H](C#N)[C@@H]2C 100240173 MKFSLBADTQAFOB-LOLPMWEVSA-N 149.237 2.438 30 40 AEEB Cc1ccc(C(=O)/C(Cl)=N/O)cc1 104033067 LLNZHUMZCQYFHI-LUAWRHEFSA-N 197.621 2.204 30 40 AEEB CCCC(O)(CCC)/C(C)=N/O 104200801 XUUFRWLPRJGMLL-CSKARUKUSA-N 173.256 2.168 30 40 AEEB CSc1ccc(C#N)s1 165400 BPVUDMPPURTXDX-UHFFFAOYSA-N 155.247 2.342 30 40 AEEB C=CCc1ccccc1OC[C@@H]1CO1 586609 XENMLDGAMXHYMH-NSHDSACASA-N 190.242 2.193 30 40 AEEB Cc1ccc(-n2cc(C#N)cn2)cc1 66348540 ORTQEQIPPNZDNS-UHFFFAOYSA-N 183.214 2.052 30 40 AEEB C=CCOc1cc(N)ccc1Cl 69635192 XZFRMNWIOQICES-UHFFFAOYSA-N 183.638 2.487 30 40 AEEB [N-]=[N+]=Nc1cc(C(=O)O)ccc1O 203263897 ISNGAPLVSJCUFQ-UHFFFAOYSA-N 179.135 2.032 30 40 AEEB C=CCP(C)(=O)CC=C 1731051 BCGARFNLGAWPDA-UHFFFAOYSA-N 144.154 2.351 30 40 AEEB C=CCNCCCOc1ccccc1 4568357 FWPGXKQBOWZOAL-UHFFFAOYSA-N 191.274 2.231 30 40 AEEB O/N=C1\CCOc2ccc(Cl)cc21 36644048 WISZZVZDRMFHFA-DHZHZOJOSA-N 197.621 2.301 30 40 AEEB Cn1c(=S)[nH]c2cc(C#N)ccc21 95922664 HYGOBXGPMCBUHO-UHFFFAOYSA-N 189.243 2.108 30 40 AEEB CCCCCCCCNC[C@H](C)O 100924635 FZDIQIDGTGANGI-NSHDSACASA-N 187.327 2.317 30 40 AEEB CCCC(=O)Nc1ccccc1C#N 513739 XGPBSZALLPXVTO-UHFFFAOYSA-N 188.230 2.297 30 40 AEEB C=C[C@@H](C)C(=C)C 2563334 SOKHGJZTJQMHEW-SSDOTTSWSA-N 96.173 2.385 30 40 AEEB CC1=C[C@@H](C)[C@H](C=O)[C@H](C)C1 4826825 YJSUCBQWLKRPDL-BBBLOLIVSA-N 152.237 2.424 30 40 AEEB endogenous,in-man Cc1cc2c(c(C#N)c1C)N=CN[C@H]2C 5575218 JZZVVNQVOVKBRU-VIFPVBQESA-N 199.257 2.499 30 40 AEEB CCc1c(C)oc(N)c(C#N)c1=S 16161186 PDWKGWGBEYDYMD-UHFFFAOYSA-N 194.259 2.334 30 40 AEEB Cc1ccccc1CCC=O 19682810 CIHMXRXLWPQFTH-UHFFFAOYSA-N 148.205 2.127 30 40 AEEB N#CCOc1ccc(F)c(Cl)c1 70168497 DMXZGGPJOUQRAE-UHFFFAOYSA-N 185.585 2.381 30 40 AEEB in-vitro C[C@]1(C(=O)/C=C/c2ccccc2)CO1 163736 DTWKLMCZLIBJAN-ABZNLYFFSA-N 188.226 2.058 30 40 AEEB biogenic CC(C)CNc1ccc(N)cc1C#N 20134935 TXOXDWDLDISTPL-UHFFFAOYSA-N 189.262 2.208 30 40 AEEB N#CCN1CCC[C@H]2CCCC[C@H]21 35174892 BLOIDUVEBKSVSL-GHMZBOCLSA-N 178.279 2.165 30 40 AEEB in-vitro O=CCc1cccc(Cl)c1F 43502201 IZGJDHOQRGIUBG-UHFFFAOYSA-N 172.586 2.221 30 40 AEEB Cc1cc(C)cc(C#CCCCO)c1 95633065 HJJQNWSGLQOHJA-UHFFFAOYSA-N 188.270 2.427 30 40 AEEB CCCCn1c(C#N)cc(N)c1Cl 225889868 IXAAFJGVJBGLIJ-UHFFFAOYSA-N 197.669 2.395 30 40 AEEB Cc1cc(C)cc(NCC#N)c1 20053383 JPYLAPSISUPKAC-UHFFFAOYSA-N 160.220 2.239 30 40 AEEB CC(C)C[C@@H](C)S 20476570 JBCIMWBQDMBMMP-ZCFIWIBFSA-N 118.245 2.351 30 40 AEEB C[P@]1(=O)CC[C@]23CCCC[C@]21O3 104192778 QNXKIYUJKXCUHL-LNLATYFQSA-N 186.191 2.422 30 40 AEEB COc1ccc(OC)c(CCS)c1 6858525 OSQBOGHDLPACCI-UHFFFAOYSA-N 198.287 2.176 30 40 AEEB O=CC1(COCc2ccccc2)CC1 143181828 SMAZJJITMLCYIQ-UHFFFAOYSA-N 190.242 2.182 30 40 AEEB C#C[C@@]1(O)C[C@@H](C(C)C)CC[C@@H]1C 12243718 UNRBJPBPUKHWSA-SDDRHHMPSA-N 180.291 2.443 30 40 AEEB N#CCc1ccc2cc[nH]c2c1 39095532 DRAULTYTOFZFNN-UHFFFAOYSA-N 156.188 2.234 30 40 AEEB in-vitro CCn1c(CC#N)nc2ccccc21 141368 LMKZNSKYLAQXJH-UHFFFAOYSA-N 185.230 2.122 30 40 AEEB COc1cccc2cc(C#N)oc12 1402625 IRBYXKAZUXVYEX-UHFFFAOYSA-N 173.171 2.313 30 40 AEEB C[C@H]1CCC(=O)C=C1CCCC(=O)O 5742943 FWHYZFHUBKZLDD-QMMMGPOBSA-N 196.246 2.167 30 40 AEEB CC(/C=C\c1ccccc1)=N/N 17283872 WTOKDCWOHVRJHC-JNWHFCKMSA-N 160.220 2.034 30 40 AEEB N#CCc1cc(-c2ccccc2)on1 26421093 BICUKMIASXFMGG-UHFFFAOYSA-N 184.198 2.408 30 40 AEEB N#Cc1cnc2[nH]cc(Cl)c2c1 44712773 LWSFJQDGVKEJMP-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB Cc1cc(F)ccc1[C@H]1CO1 55026812 WMKBHLOZAVREOH-SECBINFHSA-N 152.168 2.205 30 40 AEEB in-vitro C#Cc1sccc1C 86014421 OXECOAGMUUJLPS-UHFFFAOYSA-N 122.192 2.038 30 40 AEEB in-vitro C[C@@H](OC[C@H]1CO1)c1ccccc1F 95096286 PHNPLWBHUPMOIM-BDAKNGLRSA-N 196.221 2.302 30 40 AEEB N#CCC(=O)c1ccc2c(c1)CCC2 19504643 IFAINQGAGSZSGL-UHFFFAOYSA-N 185.226 2.272 30 40 AEEB N#Cc1ccccc1CN=[N+]=[N-] 42390358 DTRXXTVEVDAOME-UHFFFAOYSA-N 158.164 2.369 30 40 AEEB C#Cc1ccc([C@H]2CCCN2)cc1 72201460 YMBJBWJEMQKHKQ-GFCCVEGCSA-N 171.243 2.092 30 40 AEEB CCOc1c(C)cccc1C#N 221133640 MPWKPAVNEIQGNX-UHFFFAOYSA-N 161.204 2.265 30 40 AEEB Cc1ccc(C)c2[nH]c(=O)c(C#N)cc12 11956333 KRFSYZFYLWOEBM-UHFFFAOYSA-N 198.225 2.017 30 40 AEEB Cc1cc(C#N)c([N+](=O)[O-])cc1C 34077494 KMXMOTHNWNJKBR-UHFFFAOYSA-N 176.175 2.083 30 40 AEEB in-vitro O/N=C1/C[C@H]2C[C@H]1[C@H]1CC3(CC3)[C@H]12 104118120 FILDQPKYGJHZEO-BOQBNYQHSA-N 177.247 2.273 30 40 AEEB C[C@H]1[C@H]2C[C@@H](C)[C@@H](C2)[C@@H]1C#N 106534087 MKFSLBADTQAFOB-SOYHJAILSA-N 149.237 2.438 30 40 AEEB CCC(=O)C#Cc1ccccc1 2571467 XAJIQJSLJKBJTP-UHFFFAOYSA-N 158.200 2.017 30 40 AEEB CCc1ccc(/C=N/O)cc1 2573662 DCBIVYBFOCPTQI-JXMROGBWSA-N 149.193 2.057 30 40 AEEB CCCC#CC(OCC)OCC 2579217 VUNHOKCOJYJVBT-UHFFFAOYSA-N 170.252 2.189 30 40 AEEB C#CCO/N=C(\C)c1ccccc1 5621313 BEBHXERKIZQLDB-ZRDIBKRKSA-N 173.215 2.060 30 40 AEEB [N-]=[N+]=Nc1ccc(O)c(F)c1 225769780 GPRVBAMVOPIPMP-UHFFFAOYSA-N 153.116 2.473 30 40 AEEB O=CCc1ccc(Cl)c(F)c1 43502208 VMVLFQIBMRPIGM-UHFFFAOYSA-N 172.586 2.221 30 40 AEEB CO/C=N/c1ccc(C)cc1 61957984 JVFZTLGIXAFEDP-JXMROGBWSA-N 149.193 2.301 30 40 AEEB C=CC[N+]12CCC[C@H]1C(=C)CC2 1752849 RLGJTUKRTPPQNQ-PXYINDEMSA-N 164.272 2.112 30 40 AEEB N#CC[C@H]1C[C@H]2CC[C@@H]1C2 4933473 KZBGLYZJWBLKLA-YIZRAAEISA-N 135.210 2.336 30 40 AEEB O/N=C\C=C/c1ccccc1 20230438 RUQDOYIAKHIMAN-NIQHGUSQSA-N 147.177 2.160 30 40 AEEB CC(C)(C)[C@@H]1CCC(=O)[C@@H](C=O)C1 43651710 ZFTBRPYFPLXTSI-RKDXNWHRSA-N 182.263 2.217 30 40 AEEB CC[C@H](C#N)[C@H](O)c1cccs1 85885470 XKOOCBPICNCPCS-APPZFPTMSA-N 181.260 2.331 30 40 AEEB in-vitro Cc1ccc(C)c(C#CCN(C)C)c1 95633567 ZUCBCOMNVRPPRI-UHFFFAOYSA-N 187.286 2.217 30 40 AEEB CC1(C)[C@H]2CC[C@@]1(CS)[C@@H](O)C2 100023055 PYQMNINTTPIRIT-OYNCUSHFSA-N 186.320 2.103 30 40 AEEB Fc1ccc2c(c1)[C@H]1O[C@@H]1CC2 100234969 PKNYNYAUDVVLDL-NXEZZACHSA-N 164.179 2.212 30 40 AEEB C[C@@H]1[C@H]2C[C@@H](C)[C@@H](C2)[C@H]1C#N 106534094 MKFSLBADTQAFOB-SPFKKGSWSA-N 149.237 2.438 30 40 AEEB N#Cc1cnc(C(F)(F)F)cc1F 307268816 LJTRLUPNZSNQMQ-UHFFFAOYSA-N 190.099 2.111 30 40 AEEB C/C(=N\O)C1CCCCC1 13110389 NFPDMQSJCHCCKU-VQHVLOKHSA-N 141.214 2.417 30 40 AEEB CCCCCCCC(=O)CC(=O)O 32838969 YXTHWTPUTHTODU-UHFFFAOYSA-N 186.251 2.391 30 40 AEEB endogenous,in-man Cc1cccc(CCS)c1 58517627 MFXFGJIBHXAMOA-UHFFFAOYSA-N 152.262 2.467 30 40 AEEB C=CC[C@@H](O)c1cc(F)ccc1OC 95731525 QJNBRLCJGYIKGS-SNVBAGLBSA-N 196.221 2.444 30 40 AEEB N#CCC(=O)C1(C(F)(F)F)CCC1 115030631 GQACZXXFJWIHTK-UHFFFAOYSA-N 191.152 2.202 30 40 AEEB COc1ccc(-n2cccc2C#N)cc1 136482491 JMFVBGUMLUTDCR-UHFFFAOYSA-N 198.225 2.358 30 40 AEEB CO/N=C(\C)c1cccs1 5184340 MVULPIMMDLDKBD-SOFGYWHQSA-N 155.222 2.119 30 40 AEEB CC(C)NCc1ccccc1C#N 19277268 WLYMVIKIPQQLKZ-UHFFFAOYSA-N 174.247 2.056 30 40 AEEB C[C@H]1CCC[C@H](C#N)C1 36379586 ZVLDVDKLXFBSPU-YUMQZZPRSA-N 123.199 2.336 30 40 AEEB in-vitro O=CCc1ccc(F)c(Cl)c1 43502203 BQHKNLUHANXUAS-UHFFFAOYSA-N 172.586 2.221 30 40 AEEB C=C(C)C1CCC2(CC1)OCCO2 95698840 ZNGWDFBZMNOBPO-UHFFFAOYSA-N 182.263 2.496 30 40 AEEB S[C@@H]1C[C@H]2CC[C@H]1C2 251092837 IOPZYMJYUACERA-LYFYHCNISA-N 128.240 2.105 30 40 AEEB CCC#CC#CCCN(CC)CC 5427657 FMMUIVUKAXZNKR-UHFFFAOYSA-N 177.291 2.135 30 40 AEEB Cc1cc(C#N)cc(C)c1F 38529594 GBFXDVCTTXEAQJ-UHFFFAOYSA-N 149.168 2.314 30 40 AEEB in-vitro C=C[C@@H](N)c1cccc(F)c1 39088433 RNDWFWPGHXMWQX-SECBINFHSA-N 151.184 2.012 30 40 AEEB CC1(C)CC(=O)C(F)=C(O)C1 39125456 SSXSJDIBTYQRBP-UHFFFAOYSA-N 158.172 2.115 30 40 AEEB C=CCOc1ccsc1C(=O)O 75576508 QLDHHRFAXIOHKH-UHFFFAOYSA-N 184.216 2.011 30 40 AEEB CC(=O)c1cc(C#N)c(C)n1C(C)C 78404456 LCBDUTBXAUJQEU-UHFFFAOYSA-N 190.246 2.452 30 40 AEEB O/N=C/c1cc(Cl)ccc1F 100474613 YGOLWJMMEQRTQY-ONNFQVAWSA-N 173.574 2.287 30 40 AEEB C=CCc1ccc(C)nc1 14983263 ZAXCDKPTPSMUHR-UHFFFAOYSA-N 133.194 2.119 30 40 AEEB C[C@]1(c2ccc(F)cc2)CO1 19729135 PASVNUFCKZMCHY-SECBINFHSA-N 152.168 2.071 30 40 AEEB N#CC[C@@H](CC(=O)O)c1ccccc1 84451250 MZGSUTHFZYOIHU-JTQLQIEISA-N 189.214 2.159 30 40 AEEB in-vitro C1=CO[C@@H](/C=N\c2ccccn2)CC1 17302693 GDPKXXOOTHVUFB-PEHNMLCRSA-N 188.230 2.477 30 40 AEEB CCOC(OCC)[P+](=O)OCC 71620974 ZKNJRUPWSFSOFM-UHFFFAOYSA-N 195.175 2.122 30 40 AEEB C#CCOc1cc(C)cc(C)c1C=O 96526256 ABHCVTFYVSEPMO-UHFFFAOYSA-N 188.226 2.128 30 40 AEEB CCc1ccc(/C(C)=N/O)cc1 100159702 VECGTLCRIQNAIB-DHZHZOJOSA-N 163.220 2.447 30 40 AEEB COc1ccc(C)cc1CCC=O 1700841 OBIIEBRHEZHORR-UHFFFAOYSA-N 178.231 2.135 30 40 AEEB CC(=O)/C=C/[C@H]1CC=CCC1 4429378 LFDNNILGCLEANA-JARNTUPDSA-N 150.221 2.488 30 40 AEEB COc1cc(/C=C\C(C)=O)ccc1O 8614606 AFWKBSMFXWNGRE-ARJAWSKDSA-N 192.214 2.003 30 40 AEEB endogenous,in-man Cc1ccc2nc(C#N)ccc2c1 14951264 QSIGSMGMACXUOR-UHFFFAOYSA-N 168.199 2.415 30 40 AEEB Cc1cc(C#N)c2cc[nH]c2c1 14984737 JJJCXXXATYNRLB-UHFFFAOYSA-N 156.188 2.348 30 40 AEEB in-vitro CC(/C=C\c1ccccc1)=N\N 17283869 WTOKDCWOHVRJHC-HVTAIUIQSA-N 160.220 2.034 30 40 AEEB CC(C)(C)c1coc(N)c1C#N 34152148 VGSLQRRXQXCXMJ-UHFFFAOYSA-N 164.208 2.031 30 40 AEEB CC(C)(C)[C@H]1CCC(=O)[C@@H](C=O)C1 39259236 ZFTBRPYFPLXTSI-BDAKNGLRSA-N 182.263 2.217 30 40 AEEB N#Cc1cccc2c1[C@H]1CC(=O)[C@@H]2C1 44143696 XYGORIQAOOUZPM-PSASIEDQSA-N 183.210 2.102 30 40 AEEB CC(C)(C#N)c1ccc(C#N)cc1F 98095323 WBLRYJBJRCZLJF-UHFFFAOYSA-N 188.205 2.499 30 40 AEEB in-vitro CS/N=C(/c1ccccc1)N(C)C 12433090 CVUAGUOPXDUXOC-KHPPLWFESA-N 194.303 2.273 30 40 AEEB Fc1cc(F)c2c(c1)[C@@H]1O[C@@H]1CC2 16083206 KVJPPMVAVGSMGH-ZJUUUORDSA-N 182.169 2.351 30 40 AEEB COc1ccc2cc(C#N)ccc2n1 59219207 FYHRFFZLPUDBQQ-UHFFFAOYSA-N 184.198 2.115 30 40 AEEB O/N=C(\c1ccccc1)c1ccncc1 102424710 SNRZFINAACEZKZ-WYMLVPIESA-N 198.225 2.308 30 40 AEEB in-vitro Cc1cc(F)ccc1C(=O)CC#N 146867719 FXHXMEMEXGYHIX-UHFFFAOYSA-N 177.178 2.231 30 40 AEEB C=CCN(CC=C)C(=O)CC(C)C 5384075 IZDWTCUHBXJLFB-UHFFFAOYSA-N 181.279 2.233 30 40 AEEB CC(C)C(=O)Nc1ccccc1C#N 14258346 HYRNZRWKYWJOMJ-UHFFFAOYSA-N 188.230 2.153 30 40 AEEB N#CCCCOc1ccc(C#N)cc1 19422756 OMJOZNSIFQGMAA-UHFFFAOYSA-N 186.214 2.241 30 40 AEEB N#CCCc1ccc2c(c1)CCO2 78675927 VLGNWVGVGYXYBP-UHFFFAOYSA-N 173.215 2.078 30 40 AEEB in-vitro CC[C@@](C)(O)C#Cc1cccc(F)c1 95632434 LUILTXJNLACLMW-GFCCVEGCSA-N 192.233 2.338 30 40 AEEB C[C@H](OCc1cccc(F)c1)[C@H]1CO1 256052393 NDJHYKKRHXDPSZ-GZMMTYOYSA-N 196.221 2.130 30 40 AEEB Cn1c(C#N)cc2nc(Cl)ccc21 259970150 DGAGPZAOFDWKOT-UHFFFAOYSA-N 191.621 2.098 30 40 AEEB C=CCn1cccc(C=O)c1=S 332214 MMYUBTHKNUDLQY-UHFFFAOYSA-N 179.244 2.216 30 40 AEEB C[C@@H]1C=CC[C@@H](C)[C@H]1C=O 4692099 CJHVOGFYMKIUAW-HLTSFMKQSA-N 138.210 2.034 30 40 AEEB C=CCOc1ccc(Cl)nc1C#N 38342343 BZKLCWNBRLBTSC-UHFFFAOYSA-N 194.621 2.171 30 40 AEEB in-vitro C=CCNc1nc(CC)cs1 61894718 QTSMDXMXSSHMAA-UHFFFAOYSA-N 168.265 2.303 30 40 AEEB N/N=C1\Cc2cccc3cccc1c23 11549117 NZZMWYKLVBRELK-SDNWHVSQSA-N 182.226 2.059 30 40 AEEB N#Cc1c[nH]c2cc(Cl)cnc12 95919812 OMUFGKKHQDNXCY-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB CC(C)c1nn(C(C)C)c(N)c1C#N 225831089 YHPFFSANLPQIGW-UHFFFAOYSA-N 192.266 2.041 30 40 AEEB CCOc1ccccc1OCCC#N 3227295 SCSIGOQSVVOGON-UHFFFAOYSA-N 191.230 2.378 30 40 AEEB C=C(C)COCCCC 98174928 PCUWKMVRPVLRAL-UHFFFAOYSA-N 128.215 2.379 30 40 AEEB C[C@@H](C/C=N/O)CCCC(C)(C)O 104393423 IFWXPWFBBKIGIM-FJUNDMEASA-N 187.283 2.414 30 40 AEEB CCSC(C=O)SCC 2583525 OAIHIZJTNUIXNU-UHFFFAOYSA-N 164.295 2.018 30 40 AEEB in-vitro O=C[C@@H]1CC2CCC1CC2 24672779 MQAXUXIWTPOYTD-HACHORDNSA-N 138.210 2.012 30 40 AEEB N#CCCC(=O)c1cnccc1Cl 91676212 ZSJHRFHNDSMBDV-UHFFFAOYSA-N 194.621 2.221 30 40 AEEB N#CCC(=O)c1cc(F)cc(F)c1 2579781 YNNWBLSXFFMWQX-UHFFFAOYSA-N 181.141 2.061 30 40 AEEB in-vitro N#CCCOc1ccccc1F 2685693 JNHSOIPTJHZTJB-UHFFFAOYSA-N 165.167 2.118 30 40 AEEB in-vitro C=C(C)C(=O)OC[C@@H](C)CC 5924769 SESQOVINGFJWQN-QMMMGPOBSA-N 156.225 2.152 30 40 AEEB CCN(C[C@@H]1CO1)C1CCCCC1 19258536 ALPCVHXZCBZOGU-LLVKDONJSA-N 183.295 2.040 30 40 AEEB N#Cc1ccsc1Cl 34349375 QHEASGMGAALVJB-UHFFFAOYSA-N 143.598 2.273 30 40 AEEB in-vitro N#CC1(c2cccc([N+](=O)[O-])c2)CC1 104461085 LSHKUHMETFGZQV-UHFFFAOYSA-N 188.186 2.150 30 40 AEEB CO/N=C/CC(=O)c1ccc(C)cc1 4038846 YXVVFOXUNDRCFB-XYOKQWHBSA-N 191.230 2.200 30 40 AEEB C=CCCC(=O)Cc1ccccn1 70593463 HAAXSDCNFFYDHT-UHFFFAOYSA-N 175.231 2.159 30 40 AEEB [N-]=[N+]=Nc1cccn2ccnc12 80441628 LAGCDDWAFSGFFE-UHFFFAOYSA-N 159.152 2.276 30 40 AEEB N#CCc1nccc2ccccc12 96300666 PPNHQDSOMMJMTG-UHFFFAOYSA-N 168.199 2.301 30 40 AEEB in-vitro C=C(C)[C@@H]1CC[C@H](C)[C@@H](O)C1 967812 KRCZYMFUWVJCLI-AEJSXWLSSA-N 154.253 2.360 30 40 AEEB in-vitro C/C=C(\C)[C@@](C#N)(CC)C(=O)OCC 1716496 UCNZTPZUXJTJOF-NKLKJHRZSA-N 195.262 2.436 30 40 AEEB N#CCCc1ccc(F)cc1 31829538 DYOXJUSCSYEDJG-UHFFFAOYSA-N 149.168 2.282 30 40 AEEB CC1CCC(N(C)CCC#N)CC1 42209491 BOMMVVQCCRGXBR-UHFFFAOYSA-N 180.295 2.411 30 40 AEEB COc1cccc2occ(C#N)c12 225758920 VSWDAGHXXVTZAD-UHFFFAOYSA-N 173.171 2.313 30 40 AEEB CC(C)(C#N)C/N=N/C(C)(C)C#N 16323338 YYIDOQLDSDAQSP-OUKQBFOZSA-N 178.239 2.291 30 40 AEEB C[C@@H]1CC(C)(C)OB(C2CC2)O1 169807909 RKMVEQYGZUBPIW-SSDOTTSWSA-N 168.045 2.243 30 40 AEEB C[C@@]12CC[C@H](CC#N)[C@@]1(C)CC(=O)O2 217634212 KLBKMHMYFNSUAK-FBIMIBRVSA-N 193.246 2.022 30 40 AEEB ON=Cc1ccc(Cl)cc1F 242718367 XLNHUSXTEMVHPB-UHFFFAOYSA-N 173.574 2.287 30 40 AEEB C=C[C@H]1C[C@H]2C=C[C@H]1C2 100027806 INYHZQLKOKTDAI-VGMNWLOBSA-N 120.195 2.385 30 40 AEEB in-vitro C=CC[C@H](N)Cc1ccccc1 1678582 WQKXQJYCZMWOSD-NSHDSACASA-N 161.248 2.133 30 40 AEEB in-man C=C(C)S(=O)(=O)c1ccc(C)cc1 1769519 FNWOMDYVPDCDJB-UHFFFAOYSA-N 196.271 2.302 30 40 AEEB O=CCC(=O)c1cc2ccccc2o1 101835836 SRUMNYNMGRIQHO-UHFFFAOYSA-N 188.182 2.205 30 40 AEEB C#Cc1ccccc1OCC(F)F 169797005 QSJVYCGUDOFNBL-UHFFFAOYSA-N 182.169 2.312 30 40 AEEB CCc1c(N)cc(C#N)n1C(C)C 225851625 SQIWAGKFZXJIFJ-UHFFFAOYSA-N 177.251 2.085 30 40 AEEB CC(C)=CCOc1cnccc1C#N 1775973113 HZCAWRBBAZBYHD-UHFFFAOYSA-N 188.230 2.298 30 40 AEEB N#CC1(Cl)CCCCC1 20160446 QPKYUTPXCLMLSN-UHFFFAOYSA-N 143.617 2.452 30 40 AEEB in-vitro C/C(=N/O)c1cccc2cnccc12 72207097 LRVNMUDSZNACEM-JYRVWZFOSA-N 186.214 2.433 30 40 AEEB CC1(C)CC(C)(C)[C@H]2O[C@@H]21 103708257 QIDAILJVYHXALV-BQBZGAKWSA-N 140.226 2.210 30 40 AEEB CCO/C=C/C(=O)CC(F)(F)F 148208721 XOAYQKJZCAYIRA-ONEGZZNKSA-N 182.141 2.058 30 40 AEEB Cn1cc(C#N)c2ccnc(Cl)c21 260313870 JWRNXLAGLGVWAQ-UHFFFAOYSA-N 191.621 2.098 30 40 AEEB COC[C@@H](C#N)C1CCCCC1 96526838 DDIZNSXXPIGZTE-SNVBAGLBSA-N 167.252 2.353 30 40 AEEB CC(C)n1ncc2c1CC[C@H](C#N)C2 219703315 TXSORTOSGSQWPV-VIFPVBQESA-N 189.262 2.092 30 40 AEEB N#Cc1c(Cl)ccc(C(=O)O)c1F 307427850 HCIDUHQPCWSXOZ-UHFFFAOYSA-N 199.568 2.049 30 40 AEEB Cc1nc2c3c(cccc3n1)C=CC2=O 4265595 KAAUJFVNDRIIGJ-UHFFFAOYSA-N 196.209 2.148 30 40 AEEB C[C@@H]1CCCC[C@@H]1OCC#N 19517272 NNCVZFUKMFMOJZ-BDAKNGLRSA-N 153.225 2.105 30 40 AEEB in-vitro C[C@]12CC[C@@H](COC1)[C@@]2(C)CC#N 225803490 PUTBGKFAHLDOLY-GARJFASQSA-N 179.263 2.353 30 40 AEEB COc1cccnc1C1(C#N)CCC1 261276121 RMHJDZYKRQPCBH-UHFFFAOYSA-N 188.230 2.035 30 40 AEEB N#CCSCc1ccco1 3331375 RGJXYLWWNXJGNK-UHFFFAOYSA-N 153.206 2.036 30 40 AEEB C=C1CCCN(Cc2ccccn2)C1 575606320 IDCMZVRANGXUJS-UHFFFAOYSA-N 188.274 2.234 30 40 AEEB COc1ccccc1/C=C/C(C)=O 387777 BTSZEPMWUWYLCP-BQYQJAHWSA-N 176.215 2.297 30 40 AEEB CC1=C(C)C[C@H]2C(=O)C=CC(=O)[C@H]2C1 12409453 IQXXMOWPSFRMSL-AOOOYVTPSA-N 190.242 2.057 30 40 AEEB C=C(C)C/N=C/[C@@H]1CCC=CO1 17301795 SPZWPMIMBHOWKX-NGPGYTDTSA-N 165.236 2.326 30 40 AEEB COc1cccc(C2(C#N)CC2)c1 40448100 JWIXNVXVQOIXIP-UHFFFAOYSA-N 173.215 2.250 30 40 AEEB in-vitro Cc1ccc(C)c(C#C[C@@H](C)O)c1 95633562 VGVIMDNGOVUIQE-LLVKDONJSA-N 174.243 2.036 30 40 AEEB C=C1C(=O)O[C@]2(C)C(C)=C(C)[C@@]12C 1558823 NCQCVWCLWWJFJS-WDEREUQCSA-N 178.231 2.214 30 40 AEEB C#C[C@@H](C)OC(=O)Nc1ccccc1 1600844 YWDLXXIEHANDLB-SECBINFHSA-N 189.214 2.257 30 40 AEEB Fc1cccc2c1CC[C@@H]1O[C@H]21 16083204 QSUPFUXMGGTZSY-VHSXEESVSA-N 164.179 2.212 30 40 AEEB CN(C)/N=C\C=C\c1ccccc1 17002829 WUBUQVFPZNEPKG-QJUYYABZSA-N 174.247 2.247 30 40 AEEB C=CCOc1csc(C(=O)OC)c1 96511049 NGHMXABRHJCQDR-UHFFFAOYSA-N 198.243 2.100 30 40 AEEB CCC1CCC(=NO)CC1 34559373 DHVASDVOMMPVBR-UHFFFAOYSA-N 141.214 2.417 30 40 AEEB CC[C@H](C)Nc1ccc(C#N)cc1N 35674295 ATNYJXYVYIWWSR-QMMMGPOBSA-N 189.262 2.351 30 40 AEEB N#Cc1ccc(N2CCCC2)c(F)c1 36886414 FROHJGJZHRMXSI-UHFFFAOYSA-N 190.221 2.298 30 40 AEEB N#CC[C@@H](O)c1cccc(Cl)c1 39368569 OJIUDSWBBPLJFC-SECBINFHSA-N 181.622 2.287 30 40 AEEB C=CCc1nc2ccccc2[nH]1 82164184 NMRACTVLHDREKB-UHFFFAOYSA-N 158.204 2.291 30 40 AEEB in-vitro O/N=C1/CCCc2ccccc21 100016693 YFDVQUUMKXZPLK-KHPPLWFESA-N 161.204 2.201 30 40 AEEB N#C[C@@H]1CCCC(F)(F)C1 107257935 QGNNVIVNKNEVMT-ZCFIWIBFSA-N 145.152 2.335 30 40 AEEB in-vitro CC(=O)/C(=C(\C)OB(F)F)C(C)C 195761528 AMMMCZLPABBDDS-BQYQJAHWSA-N 189.998 2.446 30 40 AEEB N#CC1(N2CCCC2)CCCCC1 19935175 BFONNRLSLNCPJF-UHFFFAOYSA-N 178.279 2.309 30 40 AEEB Cc1[nH]c2ccccc2c1/C=N/O 100047476 LIYOPAGSFBPNBS-IZZDOVSWSA-N 174.203 2.284 30 40 AEEB C=CCOC(=O)N/C=C/c1ccco1 3104761 OFVSDMPPVLPTIY-AATRIKPKSA-N 193.202 2.163 30 40 AEEB N#CCC(=O)NC1CCCCCCC1 5897399 LDZYPWPAPTVDHT-UHFFFAOYSA-N 194.278 2.129 30 40 AEEB N/N=C1\C[C@H]2CC[C@@H]1c1ccccc12 43761952 XEINCNPAOCQYBV-GPANYQNQSA-N 186.258 2.366 30 40 AEEB C[C@@H](OC[C@@H]1CO1)c1ccccc1F 95096284 PHNPLWBHUPMOIM-RKDXNWHRSA-N 196.221 2.302 30 40 AEEB O/N=C1\CC[C@@H]2CCC[C@H]1C2 100318051 JQFMMZYYTWZDBQ-MXJIBWSFSA-N 153.225 2.417 30 40 AEEB N#Cc1cccc(C(=O)C(F)(F)F)c1 2378544 MWGVWNKZGXDSRJ-UHFFFAOYSA-N 199.131 2.303 30 40 AEEB SC(S)=NCc1ccccc1 5933472 NLGSBXAWUUVELO-UHFFFAOYSA-N 183.301 2.402 30 40 AEEB C#CCCCCCCCC(=O)O 13434148 KHOZXYSECXUORA-UHFFFAOYSA-N 168.236 2.435 30 40 AEEB COc1cccc(CS)c1 19415623 DUHBAVSWWIYBDM-UHFFFAOYSA-N 154.234 2.125 30 40 AEEB C=CCN(CC=C)c1ccc(N)cc1 41139388 GZIKTSWYASVUSR-UHFFFAOYSA-N 188.274 2.447 30 40 AEEB CC(C)(C)n1ncc(C#N)c1Cl 66345487 WWKNFHAKCVQDCT-UHFFFAOYSA-N 183.642 2.163 30 40 AEEB C#CCn1cc(-c2ccccc2C)cn1 85391585 SHMZKPLHMOHGLV-UHFFFAOYSA-N 196.253 2.492 30 40 AEEB Cc1cc(C#C[C@H](C)O)ccc1Cl 95631682 MDNMEWDJMGFJKQ-VIFPVBQESA-N 194.661 2.381 30 40 AEEB C=C1CCN(c2ccc(F)cc2)C1=O 1562650 MPUQJIISVOSFIW-UHFFFAOYSA-N 191.205 2.119 30 40 AEEB NC1=CC(=O)c2cccc3cccc1c23 11525722 GWTHLYJSIHTVPG-UHFFFAOYSA-N 195.221 2.336 30 40 AEEB aggregator CC(C)[C@@H](O)C#Cc1cccc(F)c1 95632464 OKJJYJMLFAACAN-LBPRGKRZSA-N 192.233 2.194 30 40 AEEB CCCC(=O)C#C[Si](C)(C)C 195752788 REMWAOWABVFACE-UHFFFAOYSA-N 168.312 2.236 30 40 AEEB c1ccc2c(c1)CC[C@H]1O[C@H]21 1694735 ZWBOIOUXXAJRAU-NXEZZACHSA-N 146.189 2.073 30 40 AEEB C=C1CCC[C@@H]2O[C@@H](OC)CC[C@@H]12 5808649 GGLLEFPUPGJBBI-GARJFASQSA-N 182.263 2.494 30 40 AEEB CC[C@H]1CCCC[C@H]1C=O 69049528 NIXUOGKVYMTEBP-IUCAKERBSA-N 140.226 2.402 30 40 AEEB CC1(C)CC[C@@H]2O[C@@]2(C)[C@@H]1C#N 102214863 HDBYFBMGSXQOOA-WEDXCCLWSA-N 165.236 2.104 30 40 AEEB in-vitro CO/N=C(/C)c1ccc(CC#N)s1 1391816 SOUFFSDRIPGARF-XFFZJAGNSA-N 194.259 2.185 30 40 AEEB CCN[C@@H](C#N)c1ccc(C)cc1 19987949 KEQGVZMYMHHNHX-NSHDSACASA-N 174.247 2.169 30 40 AEEB COc1ccc(C/C(C)=N\O)cc1 100950809 XCAWVHHYSAGLPZ-FLIBITNWSA-N 179.219 2.088 30 40 AEEB ON=Cc1ccc(Cl)s1 252387936 BSCXOEKTNDPEQX-UHFFFAOYSA-N 161.613 2.210 30 40 AEEB CC(C)SCCC#N 1577222 JHAMSNXTZUOQNB-UHFFFAOYSA-N 129.228 2.042 30 40 AEEB N#Cc1nc2ccccc2nc1Cl 6584293 XZGCIEFNBLLTSN-UHFFFAOYSA-N 189.605 2.155 30 40 AEEB CC[C@H]1CCCC[C@@H]1C=O 69049526 NIXUOGKVYMTEBP-DTWKUNHWSA-N 140.226 2.402 30 40 AEEB C[C@](F)(C#N)c1ccccc1 95611818 LINWIJZPDPOVOQ-VIFPVBQESA-N 149.168 2.395 30 40 AEEB in-vitro CCCCC#CC(=O)OCCC 1694323 ZRBPUEOLDSVZMI-UHFFFAOYSA-N 168.236 2.133 30 40 AEEB C=CC(=O)c1ccccc1F 2579514 WZJUWQBNLUCPDO-UHFFFAOYSA-N 150.152 2.194 30 40 AEEB COc1ccc2[nH]c(C)c(C#N)c2c1 19724839 WFANMANNCRDQIA-UHFFFAOYSA-N 186.214 2.357 30 40 AEEB CC(C)CNCc1ccc(C#N)cc1 19883094 JOCMXJYQSOOYOJ-UHFFFAOYSA-N 188.274 2.304 30 40 AEEB in-vitro Cc1cc(Cl)ccc1C#C[C@@H](C)O 95633425 JVVLZIKFQDCDLP-SECBINFHSA-N 194.661 2.381 30 40 AEEB C=CCc1cc2c(cc1OC)OCO2 899873 FYRHTIWFKXZWAD-UHFFFAOYSA-N 192.214 2.152 30 40 AEEB biogenic,in-vitro Cc1cc(C)cc([C@@H]2CO2)c1 6069938 UBGIJOKJNYTJKE-JTQLQIEISA-N 148.205 2.375 30 40 AEEB C[C@H](C#N)Nc1ccccc1 34592254 OBJMWYAZGBFFNS-MRVPVSSYSA-N 146.193 2.011 30 40 AEEB in-vitro CCOc1cccc([C@H]2C[C@@H]2C=O)c1 75422357 XQSXYCOSDFVMHK-ZYHUDNBSSA-N 190.242 2.388 30 40 AEEB C#C[C@@]1(O)CCC12CCCCC2 196733152 RPAQCWJTOFADJL-LLVKDONJSA-N 164.248 2.095 30 40 AEEB CC(C)CCO/N=C/c1cccnc1 1670325 CNGQUYBZXYJBMD-UKTHLTGXSA-N 192.262 2.478 30 40 AEEB in-vitro CCOC(=O)Nc1cccc(C#N)c1 19483886 QQZZEFSKUANJGU-UHFFFAOYSA-N 190.202 2.127 30 40 AEEB CCOc1c(F)cc(F)cc1C#N 38529926 OKOMBYJZOKFRSA-UHFFFAOYSA-N 183.157 2.235 30 40 AEEB CCC(=O)C1=CCCCC1 32134889 UZKJRXTYIKFJQV-UHFFFAOYSA-N 138.210 2.466 30 40 AEEB C=C(C)C(=O)OC(C)(C)CC 34411035 DLAXSFQUZITJGP-UHFFFAOYSA-N 156.225 2.294 30 40 AEEB N#C[C@H]1CCOc2ccccc21 34615598 ABAPCDWXFHBYPE-MRVPVSSYSA-N 159.188 2.076 30 40 AEEB in-vitro O=C1CCCC[C@]12CCC/C2=N/O 104275385 STJUKIWXBCKCHT-UBYNWHESSA-N 181.235 2.130 30 40 AEEB CCOC(=O)[C@@H](C#N)[C@@H](C)CC(C)C 1713995 PRBIQKNJNNBJHP-UWVGGRQHSA-N 197.278 2.371 30 40 AEEB C=CC(=C)CC 2026906 IGLWCQMNTGCUBB-UHFFFAOYSA-N 82.146 2.139 30 40 AEEB C=CC(=O)Cc1ccc(F)cc1 2579478 CXEZODIMVODHGO-UHFFFAOYSA-N 164.179 2.123 30 40 AEEB C#CCNC1C2CC3CC(C2)CC1C3 6854787 QMLUZMREWXNMRZ-UHFFFAOYSA-N 189.302 2.034 30 40 AEEB [N-]=[N+]=Nc1ccc(C(=O)O)c(O)c1 22049572 NLPWSMKACWGINL-UHFFFAOYSA-N 179.135 2.032 30 40 AEEB in-vitro C=C(C)[C@@H](C)NC(=O)OC(C)(C)C 34414194 HIBSPHXYBKKLRS-MRVPVSSYSA-N 185.267 2.476 30 40 AEEB CCc1cc(C#N)cc(C)c1O 96028857 XIRUBRCWEBCUOG-UHFFFAOYSA-N 161.204 2.135 30 40 AEEB CC(=O)/C=C\Nc1ccccc1 149923644 PKPHRGDDGVWMSF-FPLPWBNLSA-N 161.204 2.201 30 40 AEEB N#Cc1ccc(-c2ccon2)s1 108238 XMYYVSGCLWZFNA-UHFFFAOYSA-N 176.200 2.275 30 40 AEEB N#CCNc1cccc(Cl)c1 20050987 GERRKLUTCVHRFL-UHFFFAOYSA-N 166.611 2.275 30 40 AEEB in-vitro O=CCCCOc1ccccc1 39376010 MENQANRYVCXWHY-UHFFFAOYSA-N 164.204 2.045 30 40 AEEB in-vitro C=CCCCCC(C)=O 2038577 RXHCEQYNSQNEOK-UHFFFAOYSA-N 126.199 2.322 30 40 AEEB in-vitro Cc1ccc(-c2nc(C#N)c(N)o2)cc1 38246944 SLMAXWZLMWNDGZ-UHFFFAOYSA-N 199.213 2.104 30 40 AEEB CS(=O)(=O)c1ccc(N=[N+]=[N-])cc1 87667392 HZFMOHIBTBOZRU-UHFFFAOYSA-N 197.219 2.032 30 40 AEEB C/C(=N/O)c1cn(C)c2ccccc12 100010100 MNHXYEZCPRBAFD-WQLSENKSSA-N 188.230 2.377 30 40 AEEB N#Cc1cccn1Cc1ccccc1 124176316 VVDVUZIRJQWWSS-UHFFFAOYSA-N 182.226 2.408 30 40 AEEB CCCCN(CCC#N)CCOCC 5419339 JZOFXOIOELXLFD-UHFFFAOYSA-N 198.310 2.039 30 40 AEEB O=C[C@@H]1C[C@@H]1c1ccccc1F 75422237 VPDGYSQVSNKRQF-CBAPKCEASA-N 164.179 2.128 30 40 AEEB CC1CCN([C@H]2CCC/C2=N/O)CC1 100964916 SLQPDGYHNIXENL-NIANNCQZSA-N 196.294 2.101 30 40 AEEB C#CCOc1cc(C)cc(C)c1 1556230 CFFVKDZOHXZSBR-UHFFFAOYSA-N 160.216 2.315 30 40 AEEB C(#Cc1ccccn1)c1ccccc1 13235856 RODTWUBQTXSTLJ-UHFFFAOYSA-N 179.222 2.481 30 40 AEEB CCN(C[C@H]1CO1)C1CCCCC1 19258537 ALPCVHXZCBZOGU-NSHDSACASA-N 183.295 2.040 30 40 AEEB C#CCOc1ccc(OCC)cc1 41634701 SZVUVVKBRBOFTB-UHFFFAOYSA-N 176.215 2.097 30 40 AEEB C#CCCc1cccc(C#N)c1 75421568 SZGFAXLRSDWOCT-UHFFFAOYSA-N 155.200 2.124 30 40 AEEB O=C1C=CC(=O)c2c1oc1ccccc21 1600297 HIJGATDZBOEJMN-UHFFFAOYSA-N 198.177 2.368 30 40 AEEB C=C1C[C@@H](Cc2ccccc2)OC1=O 1764348 XXZZLJOGOSEOLI-NSHDSACASA-N 188.226 2.101 30 40 AEEB SC[C@@H]1CCCN2CCCC[C@H]12 3985303 IDJFQEVIICXDDP-VHSXEESVSA-N 185.336 2.181 30 40 AEEB biogenic CC(=O)/C=C(\C)C(C)C 4273576 VUHKPAJOGSYXMN-FNORWQNLSA-N 126.199 2.178 30 40 AEEB C=CCNc1ccc(F)cc1 19737074 BRAVHRJRGNSPKN-UHFFFAOYSA-N 151.184 2.424 30 40 AEEB in-vitro Fc1cc(F)cc([C@H]2CO2)c1 39088689 RYOWSOZTUQEZOV-MRVPVSSYSA-N 156.131 2.036 30 40 AEEB C=CCn1cc(CC)cc1C=O 78404977 PAPVXDWWHHFDCP-UHFFFAOYSA-N 163.220 2.049 30 40 AEEB CC(C)(C#N)Nc1cncc(Cl)c1 225737791 GTUUUMQRSBWEAR-UHFFFAOYSA-N 195.653 2.449 30 40 AEEB N#CCc1cncc2ccccc12 44368190 LMMNIHOCYDQQAE-UHFFFAOYSA-N 168.199 2.301 30 40 AEEB O=C[C@@H]1CC=C(Cl)CC1 75529773 MIBCZVFURYOHHF-ZCFIWIBFSA-N 144.601 2.108 30 40 AEEB Cc1noc2ccc(C#N)cc12 83269177 NWXDGVHBELPLLR-UHFFFAOYSA-N 158.160 2.008 30 40 AEEB in-vitro CC(=O)/C=C\[C@H]1C[C@H]2C=C[C@H]1C2 100221466 PJNSTJMFXBGTIM-SLTYSDCVSA-N 162.232 2.344 30 40 AEEB C=CCNCC1CCCCC1 10475023 VPBVWJCRAJTHAO-UHFFFAOYSA-N 153.269 2.342 30 40 AEEB in-vitro C[C@@H]1CCCC[C@@H]1S 26515297 ICOZZYFCTGILJV-RQJHMYQMSA-N 130.256 2.495 30 40 AEEB CCc1cccc(CC#N)c1 44369152 FBRRPUXXDPRRIC-UHFFFAOYSA-N 145.205 2.315 30 40 AEEB C=CCNC(=O)N(C)[C@@H](C)C(C)(C)C 70012393 UWOIWEYNCIPHLK-VIFPVBQESA-N 198.310 2.248 30 40 AEEB ON=C/C=C/c1ccccc1 252586685 RUQDOYIAKHIMAN-ZWZRPYISSA-N 147.177 2.160 30 40 AEEB COc1cccc(-n2cccc2)c1C#N 4054836 BMCUJYHPLBUIBZ-UHFFFAOYSA-N 198.225 2.358 30 40 AEEB O=CC1(c2ccc(F)cc2)CC1 58517973 PAWWUDXHNZRLQF-UHFFFAOYSA-N 164.179 2.056 30 40 AEEB N#CCc1nc(-c2ccco2)cs1 818322 KMTFETAVDZVCIB-UHFFFAOYSA-N 190.227 2.469 30 40 AEEB C[C@@H]1CC[C@@H](C=O)[C@H](C)C1 9305572 OMLOASXVBUNPTN-HLTSFMKQSA-N 140.226 2.258 30 40 AEEB CC[C@@H](C)CCC(=O)[C@@H](C)C=O 31623520 ZGCCPXGSXBQODM-BDAKNGLRSA-N 170.252 2.217 30 40 AEEB C[C@H](OCc1ccc(F)cc1)[C@H]1CO1 256049885 BWTDJRNIUOMWNE-GZMMTYOYSA-N 196.221 2.130 30 40 AEEB N#Cc1cc(F)c2[nH]ccc2c1 2525094 XPJWXNPTGJIGIL-UHFFFAOYSA-N 160.151 2.179 30 40 AEEB C#Cc1cccc(NC(=O)CC)c1 32895265 LMCIXVZCWRZHOQ-UHFFFAOYSA-N 173.215 2.016 30 40 AEEB CC(C)c1c[nH]c(C#N)c1 78404750 ARHNRHQCEZRBJM-UHFFFAOYSA-N 134.182 2.010 30 40 AEEB C=C(C)COC[C@@H](O)c1ccccc1 2045223 RBZIQLRIJFPHMQ-GFCCVEGCSA-N 192.258 2.313 30 40 AEEB N#Cc1ccccc1-c1ccc(CO)o1 4739711 HCHVKVMXEXBUDR-UHFFFAOYSA-N 199.209 2.311 30 40 AEEB CCOc1ccc(/N=C/N(C)C)cc1 17837222 AAIKJGSGJCCZTH-FMIVXFBMSA-N 192.262 2.307 30 40 AEEB N#C[C@H](c1ccccc1)N1CCCC1 19934055 ILXWLRGURZUUTM-GFCCVEGCSA-N 186.258 2.347 30 40 AEEB C=CCOc1ncc(Cl)cc1F 86711580 YDCDTCAALCHMNS-UHFFFAOYSA-N 187.601 2.439 30 40 AEEB Cc1cc(C)cc(C#CC[C@@H](C)O)c1 95633067 DRZKJLQKMVHJPN-GFCCVEGCSA-N 188.270 2.426 30 40 AEEB Cc1cc(C#CC(C)(C)O)ccc1F 95632336 CWTQCAHLHUBHRW-UHFFFAOYSA-N 192.233 2.257 30 40 AEEB C=CCOCc1ccc(C=O)cc1F 95738700 XQXWUAZTKSALNL-UHFFFAOYSA-N 194.205 2.341 30 40 AEEB C/C=C1/CCCCC1=O 104386019 YPRIHWWNQRSAQL-UQCOIBPSSA-N 124.183 2.076 30 40 AEEB C/C=N/Nc1ccccc1[N+](=O)[O-] 16137345 CRDFFVYUFOQUGI-XNWCZRBMSA-N 179.179 2.012 30 40 AEEB CCOC(=O)Nc1ccccc1C#N 19482651 RJPYCQIROWUTHA-UHFFFAOYSA-N 190.202 2.127 30 40 AEEB in-vitro CN(C)C(C)(C)C#Cc1ccccc1 96194499 UGJDKTSAWKSCSO-UHFFFAOYSA-N 187.286 2.378 30 40 AEEB N#Cc1cccc2c1[C@@H]1[C@H]3C[C@H]2[C@]13C#N 101003273 BMGNRXBFMWJKMW-AAXDQBDMSA-N 192.221 2.283 30 40 AEEB C[C@@H]1CCCC[C@H]1OCCC#N 1695433 AHUNYEQFRGCHKX-NXEZZACHSA-N 167.252 2.495 30 40 AEEB C[C@@H]1CCCC[C@@H]1OCCC#N 1695435 AHUNYEQFRGCHKX-ZJUUUORDSA-N 167.252 2.495 30 40 AEEB CC(=O)/C(C)=C\C=C(\C)C(C)=O 1735147 WACLMDUEXRNWGW-SFECMWDFSA-N 166.220 2.057 30 40 AEEB C#Cc1cccc(NC(C)C)c1 19876932 CTRKEMNNTVYILZ-UHFFFAOYSA-N 159.232 2.488 30 40 AEEB in-vitro Cc1nc(Cl)c(C#N)cc1F 95803134 OUBNCYKNWLEGFY-UHFFFAOYSA-N 170.574 2.054 30 40 AEEB N#C[C@@]1(Cl)C[C@H]2C=C[C@H]1CC2 100352992 UXJUGRIRUINQDY-CIUDSAMLSA-N 167.639 2.474 30 40 AEEB Cc1ccc(C)c(OC[C@@H]2CO2)c1 4205974 PGSFTJDYQSZEKZ-JTQLQIEISA-N 178.231 2.081 30 40 AEEB in-vitro Cl/N=C1\C=CC=C\C1=N/Cl 16939832 RPGWWMBMIIJENL-NXZHAISVSA-N 175.018 2.302 30 40 AEEB C[C@H]1CC(=O)C(CCC#N)=C(O)C1 104186629 HJIJNFVMMKRJOQ-SSDOTTSWSA-N 179.219 2.101 30 40 AEEB Cc1ccc(/C=N\O)c(C)c1 2529982 ZXOXSHIAPHLSAV-POHAHGRESA-N 149.193 2.112 30 40 AEEB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2C#N 3846324 OARQTPOKKFBNSD-XLDPMVHQSA-N 177.247 2.151 30 40 AEEB CCc1ccc(/C(C)=N\O)cc1 17316571 VECGTLCRIQNAIB-FLIBITNWSA-N 163.220 2.447 30 40 AEEB C#CCNC[C@H]1C[C@@H]1c1ccccc1 85395255 NLGGCNXUESMNGL-CHWSQXEVSA-N 185.270 2.013 30 40 AEEB Cc1cc(C)c(O)c(CC#N)c1 104512773 JNJLNSPKKZBNOT-UHFFFAOYSA-N 161.204 2.075 30 40 AEEB C=C1CCCN(c2nc(C)ns2)C1 306786623 PFDFMCADZGEJQC-UHFFFAOYSA-N 195.291 2.003 30 40 AEEB Cc1cc(C)cc(OC[C@@H]2CO2)c1 3411298 ALJXKSOYHMOQSF-LLVKDONJSA-N 178.231 2.081 30 40 AEEB [N-]=[N+]=Nc1ccc(O)cc1 59287480 ABSZNIJDTSIVHN-UHFFFAOYSA-N 135.126 2.334 30 40 AEEB in-vitro CCc1ccccc1C#CC(C)(C)O 95632100 PMKYHITWYGGKQL-UHFFFAOYSA-N 188.270 2.371 30 40 AEEB CC(C)CC(=O)/C(CC(C)C)=N\O 104080523 MEOXVARGAOWMAB-LUAWRHEFSA-N 185.267 2.478 30 40 AEEB CCc1c(N)cc(C#N)n1CC(C)C 225852103 WZPIWTKTTBEVPS-UHFFFAOYSA-N 191.278 2.160 30 40 AEEB C=CCn1c(CO)ccc1CC(C)C 226023181 ZTAPBJHMWUONEX-UHFFFAOYSA-N 193.290 2.365 30 40 AEEB COc1ccc2c(c1)C=C[C@@H](C#N)N2 5011344 JGWRIGIWAINSDE-VIFPVBQESA-N 186.214 2.026 30 40 AEEB CN1CCS/C1=N\c1ccccc1 5719820 GACCHRZLNADJNW-KHPPLWFESA-N 192.287 2.353 30 40 AEEB C/C=C\C(=O)[C@H](C)CC 14591969 ARJWAURHQDJJAC-FXXDRWHHSA-N 126.199 2.178 30 40 AEEB endogenous,in-man CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2C#N 245240069 OARQTPOKKFBNSD-DKCNOQQISA-N 177.247 2.151 30 40 AEEB O=CC1CCC2(CCOCC2)CC1 575631072 PYFXPRXRDQWABB-UHFFFAOYSA-N 182.263 2.172 30 40 AEEB CC1=C[C@@H](C)C[C@@H](C=O)C1 1679565 ZHDQGHCZWWDMRS-VXNVDRBHSA-N 138.210 2.178 30 40 AEEB CCCCCC[C@H]1O[C@H]1[C@H](O)CC 4569676 MZWYIBGJZWHXHJ-MXWKQRLJSA-N 186.295 2.495 30 40 AEEB Cc1ccc(OCC#N)c(C)c1 11834371 KWRZYSALWBGJHN-UHFFFAOYSA-N 161.204 2.206 30 40 AEEB in-vitro N#CCOc1ccc(F)cc1Cl 12336453 RRIVDXCDEBCNTG-UHFFFAOYSA-N 185.585 2.381 30 40 AEEB in-vitro CCCC/C(C)=N\O 14438591 WHXCGIRATPOBAY-SREVYHEPSA-N 115.176 2.027 30 40 AEEB C#Cc1ccc2ncsc2c1 35635938 WLAQOZDEVUECED-UHFFFAOYSA-N 159.213 2.278 30 40 AEEB C=C[C@H](CC)OC(=O)C(C)C 55168562 WKNMSTAGPNHPGW-MRVPVSSYSA-N 156.225 2.150 30 40 AEEB Cc1cc(Br)c(C#N)cn1 96135212 CGJGUCHHGBTTDY-UHFFFAOYSA-N 197.035 2.024 30 40 AEEB CSc1cc(F)cc(C#N)c1 114761333 RUXISEQABDKJBR-UHFFFAOYSA-N 167.208 2.419 30 40 AEEB N#Cc1c(C2CC2)ccnc1Cl 256052533 NSFVPSNVMGKVLA-UHFFFAOYSA-N 178.622 2.484 30 40 AEEB C=CCOc1c(OC)cccc1OC 1747253 IYIVYBWBUQPWAU-UHFFFAOYSA-N 194.230 2.269 30 40 AEEB C(=N/c1ccccn1)\Nc1ccccn1 5595656 LLAQXONYKCTDLN-UHFFFAOYSA-N 198.229 2.249 30 40 AEEB Cc1ccc(CC#N)s1 34406436 RJSXCQGCONCDBE-UHFFFAOYSA-N 137.207 2.123 30 40 AEEB in-vitro CNc1ccc(C#N)c(Cl)c1 36964049 JFJSHGODRXQSIZ-UHFFFAOYSA-N 166.611 2.253 30 40 AEEB in-vitro CCOc1cccc([C@@H]2C[C@@H]2C=O)c1 75422356 XQSXYCOSDFVMHK-PWSUYJOCSA-N 190.242 2.388 30 40 AEEB CCN(CC)CC#Cc1cccs1 95632790 QTZUFKYDLWCDHK-UHFFFAOYSA-N 193.315 2.441 30 40 AEEB C=C/C(C)=C/C[C@@H](O)C(=C)C 5158317 TYDDWHVJHGIJCW-OLKPEBQYSA-N 152.237 2.446 30 40 AEEB biogenic,in-vitro N#Cc1cc(C(=O)C2CC2)ccc1F 32008163 SGSDPWNXCXPINW-UHFFFAOYSA-N 189.189 2.290 30 40 AEEB CC1(C)C[C@H](O)C[C@](C)(C#N)C1 39038443 HMDNMVQAFLZLGY-WPRPVWTQSA-N 167.252 2.087 30 40 AEEB COC[C@H](C#N)C1CCCCC1 96526840 DDIZNSXXPIGZTE-JTQLQIEISA-N 167.252 2.353 30 40 AEEB C=CC[C@H](O)c1ccccc1[N+](=O)[O-] 138029145 LPHRMSHWMNZFQZ-JTQLQIEISA-N 193.202 2.204 30 40 AEEB CC(=O)/C=C/[C@H]1[C@@H](CC#N)C1(C)C 5030904 LFKPACAWRPPFRA-OCIBVNFRSA-N 177.247 2.317 30 40 AEEB C=C(C)[C@H]1Cc2cc(C=O)ccc2O1 15217351 MPEXJCQZHBHGMC-GFCCVEGCSA-N 188.226 2.379 30 40 AEEB C[C@@]12CC[C@@H](CC1=O)[C@]2(C)CC#N 16952631 UVEPRMFVWGJPFS-INTQDDNPSA-N 177.247 2.295 30 40 AEEB N#CC1(c2ncccc2F)CCC1 166148290 XVPDCACJJBQDIA-UHFFFAOYSA-N 176.194 2.166 30 40 AEEB C=CCOc1ncnc2ccccc12 196400843 XYUZLZXAWJUAMJ-UHFFFAOYSA-N 186.214 2.195 30 40 AEEB Cc1cc(C#N)c2n1CCCC2 218298096 UXPFDEQWVLZOFG-UHFFFAOYSA-N 160.220 2.005 30 40 AEEB N#CCC(=O)c1cc(Cl)ccc1O 228934560 PATJXCBRJUYFQJ-UHFFFAOYSA-N 195.605 2.142 30 40 AEEB CCc1ccccc1OC[C@H]1CO1 1704097 KSIFCIGYWZLLRY-SNVBAGLBSA-N 178.231 2.027 30 40 AEEB CCOC(=O)[C@@H](C#N)C1CCCCC1 2045402 NUYCINUWJWAOFR-JTQLQIEISA-N 195.262 2.270 30 40 AEEB in-vitro N#CCc1cnc(Cl)cc1Cl 2599089 LOWOAQTTYQSKIK-UHFFFAOYSA-N 187.029 2.454 30 40 AEEB C=CCCC/C=C/CN1CCOCC1 19799605 OQVYMPCQZXBCGP-VOTSOKGWSA-N 195.306 2.231 30 40 AEEB CC(=O)c1cc(C#N)c(Cl)cc1O 34241561 GVOWPOBFLKWPGV-UHFFFAOYSA-N 195.605 2.120 30 40 AEEB C[C@@H](C#N)C(C)(C)C 37245491 XNBZBTZXGQNTNY-LURJTMIESA-N 111.188 2.192 30 40 AEEB in-vitro COc1cccc([C@H]2C[C@H]2C#N)c1 41198620 OOYPTIAPNYAVSK-GXSJLCMTSA-N 173.215 2.322 30 40 AEEB O=C[C@H]1C[C@@H]1c1ccc(F)cc1 63772327 AYYCJDWIXBZFRT-PSASIEDQSA-N 164.179 2.128 30 40 AEEB in-vitro O=C[C@H]1CC=C(Cl)CC1 75529767 MIBCZVFURYOHHF-LURJTMIESA-N 144.601 2.108 30 40 AEEB CCN(CC)c1ccc(/C=N\O)cc1 95544147 DHNWBEYWLRLFHM-XFXZXTDPSA-N 192.262 2.341 30 40 AEEB CC(C)[C@@H](CO)/N=C/c1ccccc1 34414605 OGQZBDRRMKWHTQ-FMNNIJNLSA-N 191.274 2.122 30 40 AEEB C[C@@H]1CCCC[C@@H]1C#N 37245589 BHPVHUWELLQKHU-HTQZYQBOSA-N 123.199 2.336 30 40 AEEB in-vitro C#Cc1cc(F)c(F)cc1F 62605425 GFSHMVIJBUJEKV-UHFFFAOYSA-N 156.106 2.085 30 40 AEEB N#Cc1ccncc1Oc1cccnc1 135623326 NCVIZLRGFPPWNG-UHFFFAOYSA-N 197.197 2.141 30 40 AEEB N#C/N=C1/C=CC[C@H](c2ccccc2)N1 1573553 HKLYMDQZZVSALT-LLVKDONJSA-N 197.241 2.157 30 40 AEEB COc1ccc(C)cc1[C@H]1CO1 22162457 ZDQIYXDZTYAVFP-SNVBAGLBSA-N 164.204 2.075 30 40 AEEB in-vitro C=CC[C@@H]1CCCC[C@H]1O 36437580 SBIOKFOCGZXJME-RKDXNWHRSA-N 140.226 2.114 30 40 AEEB O/N=C(/c1ccccc1)C1CC1 100263104 RVNAYDOTXJROPF-KHPPLWFESA-N 161.204 2.275 30 40 AEEB CC1(C)CC[C@@H]2O[C@@]2(C)[C@H]1C#N 102214865 HDBYFBMGSXQOOA-NRPADANISA-N 165.236 2.104 30 40 AEEB in-vitro C/C=C/C(=O)c1ccc2c(c1)OCO2 138519035 VEKICCMQONBWOC-NSCUHMNNSA-N 190.198 2.174 30 40 AEEB N#Cc1ccoc1C(F)F 217642992 IENIVWGRVNOZPT-UHFFFAOYSA-N 143.092 2.089 30 40 AEEB CC(=O)SCc1ccccc1C#N 91353395 SSHYUVPFSAXYFO-UHFFFAOYSA-N 191.255 2.338 30 40 AEEB CC1(C)CC(CC#N)C1 238850651 CILLCBIISHUFGI-UHFFFAOYSA-N 123.199 2.336 30 40 AEEB in-vitro C=CCOCCN(CCC)CCC 1604115 ZUTZFCKKDLYLFW-UHFFFAOYSA-N 185.311 2.311 30 40 AEEB CCCCCCC[C@@H](N)CC(=O)O 1644641 SSKFRIVYCVHCQK-SECBINFHSA-N 187.283 2.149 30 40 AEEB in-vitro C/C(=N\O)c1c[nH]c2ccccc12 14412808 ZUYHZNAHKFXLAO-KPKJPENVSA-N 174.203 2.366 30 40 AEEB C=C1OC(=O)[C@@H]2CC[C@@H](C)C[C@@H]12 16608767 CQJWMUSQKXBBMM-VDAHYXPESA-N 166.220 2.109 30 40 AEEB N#CCCCOc1ccc(C=O)cc1 19488570 WZAXRPNMHBEQRQ-UHFFFAOYSA-N 189.214 2.182 30 40 AEEB CCOc1ccc(OCCC#N)cc1 19517835 LYIREKMPXCZOPQ-UHFFFAOYSA-N 191.230 2.378 30 40 AEEB in-vitro C=C(C)COCC[C@@H]1CCCCN1 42772056 IMSCBVUGNDDAKM-NSHDSACASA-N 183.295 2.111 30 40 AEEB N#C[C@@H](c1ccccc1)[C@H]1CCCN1 72266377 BUCKQFGUNZIRTE-NWDGAFQWSA-N 186.258 2.046 30 40 AEEB N#Cc1ccc2cccc([N+](=O)[O-])c2n1 35975893 YJLFLCQRIDBIIE-UHFFFAOYSA-N 199.169 2.015 30 40 AEEB Cc1cc2ccc(C#N)cc2[nH]1 40448328 NYCPCICJNXATMH-UHFFFAOYSA-N 156.188 2.348 30 40 AEEB CCOc1ccc(F)c(C#N)c1F 71867258 DXDVVERIUVEESC-UHFFFAOYSA-N 183.157 2.235 30 40 AEEB CCOC(=O)[C@@]1(CC)OC12CCCC2 86166099 CNLGNTWXGJHWDP-LLVKDONJSA-N 198.262 2.041 30 40 AEEB Cc1cc(CC#N)ncc1Cl 91351674 PNMFQZXRLOFNPT-UHFFFAOYSA-N 166.611 2.110 30 40 AEEB C#C[C@H](C)c1ccccc1 95938065 PMZSDQGYELHPDH-VIFPVBQESA-N 130.190 2.423 30 40 AEEB N#CCCC1([N+](=O)[O-])CCCCC1 1691049 OYMHZSGOMYEDSI-UHFFFAOYSA-N 182.223 2.270 30 40 AEEB CC1(C)Cc2cc(C#N)ccc2O1 10299034 MTNQNFQWBVATMN-UHFFFAOYSA-N 173.215 2.272 30 40 AEEB N#CC1(C2CCCC2)CCNCC1 82870738 YTFWVNMSZMEAFQ-UHFFFAOYSA-N 178.279 2.070 30 40 AEEB C=CC[C@H]1CC[C@H]2C[C@@H]2C1=O 218806388 WFXCBKKFQAXQFB-CIUDSAMLSA-N 150.221 2.178 30 40 AEEB O/N=C/c1ccc2ccccc2n1 17747028 BOHDZKSQXXJHBO-YRNVUSSQSA-N 172.187 2.043 30 40 AEEB CC1(C)C/C(=N/O)c2cccnc2C1 72207411 UZMGHRNLSZEZKU-RAXLEYEMSA-N 190.246 2.232 30 40 AEEB C=C1CCCN(Cc2coc(C)n2)C1 618254163 KWFCQLZEZDOYNN-UHFFFAOYSA-N 192.262 2.135 30 40 AEEB C/C=C(\CC)[C@](C)(C#N)C(=O)OCC 16925363 WAVPTSGBHYXWFQ-NKLKJHRZSA-N 195.262 2.436 30 40 AEEB CCCCCCCCNC[C@@H](C)O 100924633 FZDIQIDGTGANGI-LLVKDONJSA-N 187.327 2.317 30 40 AEEB C[C@H](C#N)[C@H](C)N[C@@H]1CSC1(C)C 306825245 WLZHWJXBULCOOP-HRDYMLBCSA-N 198.335 2.018 30 40 AEEB C[C@@](Cl)(C=O)c1ccccc1 6442027 GUXSRVZDSMGGJX-SECBINFHSA-N 168.623 2.340 30 40 AEEB in-vitro CCCCOCC1(C#N)CCC1 85390317 TUDSASGHXVAVGJ-UHFFFAOYSA-N 167.252 2.497 30 40 AEEB N#CC1(c2ccccc2)CC2(COC2)C1 95630323 QZGRQRCGRXVDNX-UHFFFAOYSA-N 199.253 2.258 30 40 AEEB CC(Cc1ccccc1)=NO 263593016 AUYFJUMCPAMOKN-UHFFFAOYSA-N 149.193 2.079 30 40 AEEB CC[C@@H](O)CC#Cc1ccccc1 2164137 JVUYLVMRBQNROA-GFCCVEGCSA-N 174.243 2.199 30 40 AEEB Cc1cc(C#C[C@@H](C)O)ccc1Cl 95631681 MDNMEWDJMGFJKQ-SECBINFHSA-N 194.661 2.381 30 40 AEEB Cc1ccccc1/N=N/C(C#N)C#N 12495004 PGANELMIKKGCBI-BUHFOSPRSA-N 184.202 2.494 30 40 AEEB N#CCSc1ccc(C(=O)O)cc1 19272069 OHECANWNRIBKEI-UHFFFAOYSA-N 193.227 2.000 30 40 AEEB in-vitro C=CC[C@H](N)c1cccc(OC)c1 42394885 BDPQAEAMVDJIIH-NSHDSACASA-N 177.247 2.271 30 40 AEEB C#Cc1ccccc1OC(C)C 87511723 SUAXZCJGGYILQA-UHFFFAOYSA-N 160.216 2.455 30 40 AEEB Cc1cccc([C@@H](C)OC[C@@H]2CO2)c1 95096339 MBMXESSYPJEVFH-ZYHUDNBSSA-N 192.258 2.471 30 40 AEEB C/C=C/C(=O)c1ccccc1C#N 306259408 STQMIBPCUQGIPO-GORDUTHDSA-N 171.199 2.317 30 40 AEEB CC(=O)Nc1ccc(C#N)cc1Cl 2386206 OJAJMEGPAYWVFS-UHFFFAOYSA-N 194.621 2.170 30 40 AEEB in-vitro COc1ccc(F)c(F)c1CC#N 2528408 UEFYBAHHLRRIOR-UHFFFAOYSA-N 183.157 2.039 30 40 AEEB C[C@H](C/C=N\O)CCCC(C)(C)O 5762735 IFWXPWFBBKIGIM-ANHFWZFOSA-N 187.283 2.414 30 40 AEEB Cc1nc2ccccc2cc1C#N 13162909 FYIDOXAVHGPMLM-UHFFFAOYSA-N 168.199 2.415 30 40 AEEB C=CCC(=O)Nc1ccccc1 13380328 COUYSMBTUNHPFK-UHFFFAOYSA-N 161.204 2.201 30 40 AEEB CC[C@H](C#N)C(=O)c1ccsc1 36915905 YGJFXIXFSCZHAI-SSDOTTSWSA-N 179.244 2.481 30 40 AEEB CCOc1cc(F)c(C#N)c(F)c1 38530088 DKDWQIZCCWNHHK-UHFFFAOYSA-N 183.157 2.235 30 40 AEEB Cc1cnc(C#N)cc1Br 72193071 DDQBOHVZSQPJII-UHFFFAOYSA-N 197.035 2.024 30 40 AEEB N#Cc1ccc(-n2cccc2C#N)cc1 160432010 BWHFGVVNWWHWQP-UHFFFAOYSA-N 193.209 2.221 30 40 AEEB ON=C(Cl)Cc1ccccc1 307859047 GZBWRHWHHPBVHE-UHFFFAOYSA-N 169.611 2.256 30 40 AEEB C=C(C)Cn1nc(C)cc1C 501170 HSROQQTYLUPSIJ-UHFFFAOYSA-N 150.225 2.076 30 40 AEEB CCCC#CCN(CC)CC 2022345 IVBQMMDDBKUUQL-UHFFFAOYSA-N 153.269 2.132 30 40 AEEB C/C(=N\O)C1=C(O)CC(C)(C)CC1=O 16739557 VEWVFNGNIGXFOU-IZZDOVSWSA-N 197.234 2.038 30 40 AEEB CC1(C)C[C@@H](O)C[C@](C)(C#N)C1 39038444 HMDNMVQAFLZLGY-SCZZXKLOSA-N 167.252 2.087 30 40 AEEB C[C@@H]1[C@H](C#N)[C@@H]2C[C@H]1C[C@H]2C 1246958 MKFSLBADTQAFOB-ZOZBQHSOSA-N 149.237 2.438 30 40 AEEB N#Cc1c(F)cccc1OC(F)F 71790386 AHBZEVXFBMJSNR-UHFFFAOYSA-N 187.120 2.299 30 40 AEEB in-vitro Cc1ccc([C@@H](C#N)N(C)C)cc1F 82503770 DUBXVCDQDBGQOC-LLVKDONJSA-N 192.237 2.260 30 40 AEEB Cc1csc2c(C#N)ccnc12 953069732 RXURDCLDNKORCA-UHFFFAOYSA-N 174.228 2.476 30 40 AEEB N#Cc1nc(Cl)cc2[nH]ccc12 953069912 GIRQDBMUQMTSFD-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB C#CCSc1nc2ccccc2[nH]1 2073292 AHRGDOOVNYNGIV-UHFFFAOYSA-N 188.255 2.288 30 40 AEEB in-vitro COc1ccc2c(c1)[C@@H]1[C@H]3C[C@H]2[C@]13C#N 104290310 RTMALMIBRXLZGT-LPWJVIDDSA-N 197.237 2.419 30 40 AEEB N#C[C@@]1(Cl)C[C@@H]2CC[C@H]1C2 1598142 WPEOPSGMVYBPAE-CSMHCCOUSA-N 155.628 2.308 30 40 AEEB C=CCSc1ncccc1C(=O)O 2169161 KSBMXXMQUGZNSF-UHFFFAOYSA-N 195.243 2.058 30 40 AEEB C[C@H]1C=CC[C@H](C)[C@H]1C=O 4692098 CJHVOGFYMKIUAW-CIUDSAMLSA-N 138.210 2.034 30 40 AEEB CCOc1ccccc1C(=O)CC#N 19432693 ROCAGPQIOKKIOE-UHFFFAOYSA-N 189.214 2.182 30 40 AEEB C=CCSc1nsc(Cl)n1 38878038 VUMWESOQHIDGTO-UHFFFAOYSA-N 192.696 2.470 30 40 AEEB C=CCCCCCC[N+](=O)[O-] 38234049 JDGJZIHPEBOMQC-UHFFFAOYSA-N 157.213 2.400 30 40 AEEB CC#CCOc1ccc(OC)cc1 1556231 AWQWHUMJCNNIHE-UHFFFAOYSA-N 176.215 2.097 30 40 AEEB CCCCCC[C@H]1O[C@@H]1[C@H](O)CC 4569683 MZWYIBGJZWHXHJ-GMTAPVOTSA-N 186.295 2.495 30 40 AEEB CC(C)CNc1ccc(C#N)cn1 19429646 FZUDJJLRXZMZET-UHFFFAOYSA-N 175.235 2.021 30 40 AEEB C=CCc1cccc(C)n1 43209576 ZLWFOGMNXWMGGT-UHFFFAOYSA-N 133.194 2.119 30 40 AEEB C#CCC[C@H](O)CCc1ccccc1 82497478 MSSIWKKKXCAYPA-ZDUSSCGKSA-N 188.270 2.394 30 40 AEEB CC(=O)SCc1ccc(C#N)cc1 90567265 SKRYTEJOTHQPOW-UHFFFAOYSA-N 191.255 2.338 30 40 AEEB O/N=C1/CCC[C@@H]1N1CCCCCC1 100964931 DXIFQGLTSXFARI-NIANNCQZSA-N 196.294 2.245 30 40 AEEB C=C(C)C(=O)OC1CCCC1 2507833 WRAABIJFUKKEJQ-UHFFFAOYSA-N 154.209 2.048 30 40 AEEB CC1=C(C)C(=O)CCC1 34143744 FRJKTQQNQDTORT-UHFFFAOYSA-N 124.183 2.076 30 40 AEEB endogenous,in-man C[C@@H]1C[C@H]1c1ccc(/C=N/O)o1 58659969 VZUDSGVZOPMZEU-VACIDYQJSA-N 165.192 2.211 30 40 AEEB N#CCC(=O)C1(c2ccccc2)CC1 61618073 HLZFHBWEAWBWRN-UHFFFAOYSA-N 185.226 2.201 30 40 AEEB C=C(C)C1(O)CCCCC1 62715439 SDZWLTILRFVTIT-UHFFFAOYSA-N 140.226 2.258 30 40 AEEB C=C(COc1ccc(C)cc1)C(=O)O 69906869 TZNKQHGFPWFBGO-UHFFFAOYSA-N 192.214 2.015 30 40 AEEB N/C(CCc1ccccc1Cl)=N\O 104461530 HGGNEVNCWCICOX-UHFFFAOYSA-N 198.653 2.019 30 40 AEEB C[C@@H](OCc1ccccc1F)[C@@H]1CO1 256054125 VAAGSCPLYARTSW-KCJUWKMLSA-N 196.221 2.130 30 40 AEEB Cc1cc(F)ccc1NCC#N 20054510 HRHZXNDHVJHQRF-UHFFFAOYSA-N 164.183 2.070 30 40 AEEB CCOc1ccnc(Cl)c1C#N 66327845 ORUMMVFOALCTCQ-UHFFFAOYSA-N 182.610 2.005 30 40 AEEB Cc1cc(C)cc(C#CCN(C)C)c1 95633053 PHAHVHGTIBLIHK-UHFFFAOYSA-N 187.286 2.217 30 40 AEEB N#CC(C#N)[C@H](C#N)c1ccccc1F 96096218 YIJQQVFIZGDNIZ-JTQLQIEISA-N 199.188 2.096 30 40 AEEB C/C(CCc1ccc(O)cc1)=N/O 104367411 QSZRELCLIQMHDW-FLIBITNWSA-N 179.219 2.175 30 40 AEEB C=C[C@](O)(c1ccccc1)C1CC1 139673405 AFFXDWNOWDAXQD-LBPRGKRZSA-N 174.243 2.470 30 40 AEEB CSc1ccc(/C=N/O)cc1 3337437 TVMICSMBUZCYHJ-RMKNXTFCSA-N 167.233 2.217 30 40 AEEB in-vitro Fc1cccc(CS)c1F 4244660 OVYDGOGMPFJFTL-UHFFFAOYSA-N 160.188 2.395 30 40 AEEB C[C@@H](O)CC#Cc1cccc(Cl)c1 95631795 NCVYDRCICIMARS-SECBINFHSA-N 194.661 2.462 30 40 AEEB O/N=C(/Cl)c1cc(F)cc(F)c1 100935601 JWWDYDQORXKMAP-YRNVUSSQSA-N 191.564 2.339 30 40 AEEB CCOC(=O)[C@H](C#N)[C@@H](C)CC(C)C 1713996 PRBIQKNJNNBJHP-VHSXEESVSA-N 197.278 2.371 30 40 AEEB C/N=C(/Cl)c1cccs1 12433200 XGCAAJUHUDYVDJ-SOFGYWHQSA-N 159.641 2.363 30 40 AEEB N#CCCc1cccc([N+](=O)[O-])c1 36203775 VCCUQQJUZUPEII-UHFFFAOYSA-N 176.175 2.051 30 40 AEEB in-vitro CC(=O)CCC(CC=O)=C(C)C 1677915 JBZFHZODXANHFQ-UHFFFAOYSA-N 168.236 2.281 30 40 AEEB C1=C[C@@H]2/C(=N\Nc3ccccn3)C[C@@H]2C1 5691522 QLYRHLUFCDPQRB-CRLTZBKTSA-N 199.257 2.446 30 40 AEEB N#Cc1ccc2c(n1)CCCCC2 15043106 JYJCOXFICFSUEN-UHFFFAOYSA-N 172.231 2.222 30 40 AEEB CCCC1(C=O)CCC1 34266666 VSMYLLVVCZDGCT-UHFFFAOYSA-N 126.199 2.156 30 40 AEEB O=C[C@H]1CC[C@@H]1c1ccccc1 39060541 PSDJDWYRXCICBF-GHMZBOCLSA-N 160.216 2.379 30 40 AEEB N#Cc1cncc(-c2ccco2)c1 91366286 YIVVCSQDWQZPPD-UHFFFAOYSA-N 170.171 2.213 30 40 AEEB CC12C(C)([C@@]3(C)O[C@@]13C)[C@@]1(C)O[C@]21C 104109540 IAICHWCBJHUEAN-UQEOTURGSA-N 194.274 2.121 30 40 AEEB N#CC12CCCC(CO)(CC1)CC2 306145510 HEVXKLRSSIIMTR-UHFFFAOYSA-N 179.263 2.233 30 40 AEEB CCC(=O)c1cccc(C#N)c1 32005873 RQNDMQXNIOALFA-UHFFFAOYSA-N 159.188 2.151 30 40 AEEB in-vitro Cc1nc(NC(C)C)ccc1C#N 72224039 ZYMXIAHZFGKXDM-UHFFFAOYSA-N 175.235 2.082 30 40 AEEB N#Cc1c(Cl)cc(N)cc1Cl 117183793 UHBYXDGSKJEABP-UHFFFAOYSA-N 187.029 2.447 30 40 AEEB CCCCCCCOCC(=O)OC 1566425 MLESLRIAPDZCEI-UHFFFAOYSA-N 188.267 2.146 30 40 AEEB CC#CC#C/C=C1\C=C[C@]2(CC=CO2)O1 14611642 IBELVOGDVQQPMZ-WHGQRRHOSA-N 198.221 2.114 30 40 AEEB Cc1nc2cc(C#N)ccc2o1 20357546 NAHBXMFWPHJPRC-UHFFFAOYSA-N 158.160 2.008 30 40 AEEB COc1ccc([C@H]2C[C@@H]2C#N)cc1 41198623 CHVRMAGICVCWMS-MWLCHTKSSA-N 173.215 2.322 30 40 AEEB CC[C@H](C)/N=C\c1ccco1 104161218 CCZNXLODQZXGNU-LRUQUBRESA-N 151.209 2.497 30 40 AEEB CC(=O)c1cc(CC#N)cs1 1296254 HRHUUSPAGMUGMC-UHFFFAOYSA-N 165.217 2.017 30 40 AEEB Cc1cc2c(c(C#N)c1C)N=CN[C@@H]2C 1567280 JZZVVNQVOVKBRU-SECBINFHSA-N 199.257 2.499 30 40 AEEB CC(=O)/C(C)=C\c1ccc(O)cc1 1865504 KPGKUIMNCFPLAS-FPLPWBNLSA-N 176.215 2.385 30 40 AEEB CC(C)[C@@H]1C/C(=N\O)[C@@H](C)C/C1=N\O 5578203 MZQWIWFOLMWAKK-YGKVHNHKSA-N 198.266 2.349 30 40 AEEB N#Cc1ccc2c(N)cccc2c1 34345297 XNCQQTJNDIPSKS-UHFFFAOYSA-N 168.199 2.294 30 40 AEEB N#Cc1cccc2c1[C@@H]1CC(=O)[C@H]2C1 44143698 XYGORIQAOOUZPM-WPRPVWTQSA-N 183.210 2.102 30 40 AEEB N#C[C@H]1[C@@H]2C=C[C@H](CCC2)[C@H]1C#N 100437719 LYMMQARIUAOJJS-XWLWVQCSSA-N 172.231 2.252 30 40 AEEB CC1=NOC(=O)/C1=C/c1cccs1 101960065 CYAUGHRTEGIPJE-VMPITWQZSA-N 193.227 2.064 30 40 AEEB C/C(=N\O)[C@H]1C[C@H]2C=C[C@H]1C2 102448365 BKMAIDRLVDHVHD-CXRVUZNVSA-N 151.209 2.049 30 40 AEEB CC#CC[C@@H]1CCC(OCC)=CC1=O 5812730 JNAMITDVSNLXBU-SNVBAGLBSA-N 192.258 2.299 30 40 AEEB C#CCOc1c(C)cc(C)cc1C=O 8548877 XSUFXJDNIRGHET-UHFFFAOYSA-N 188.226 2.128 30 40 AEEB CN[C@@H](C#N)c1ccc(Cl)c(F)c1 43390681 ZOGATNGUJMOXBG-VIFPVBQESA-N 198.628 2.263 30 40 AEEB COc1ccc(CS)cc1OC 58520341 LCYWBZHEAHZANR-UHFFFAOYSA-N 184.260 2.134 30 40 AEEB in-vitro Cc1cc(Br)cc(C#N)n1 71255539 FCVFYONLGQTBRO-UHFFFAOYSA-N 197.035 2.024 30 40 AEEB in-vitro Cc1cc(C)c(C#CCCO)cc1C 83138225 VKGZVKNIXFYIKM-UHFFFAOYSA-N 188.270 2.346 30 40 AEEB Oc1ccccc1/N=C/c1ccc[nH]1 100521859 YJSKEQJZATYELD-MDWZMJQESA-N 186.214 2.471 30 40 AEEB CC(=O)/C=C(\O)c1ccc(F)cc1 101002676 NVKHIXOPLVAELL-POHAHGRESA-N 180.178 2.314 30 40 AEEB C=C(C)[C@@H]1CC[C@@H](C)[C@@H](O)C1 967817 KRCZYMFUWVJCLI-BBBLOLIVSA-N 154.253 2.360 30 40 AEEB endogenous,in-man N#CC#CC1=CCCCC1 5382457 VYDXEVPYUBPSOU-UHFFFAOYSA-N 131.178 2.014 30 40 AEEB N#Cc1cc(C2CC2)ccc1N 45823747 RILRGHJVFDPSLM-UHFFFAOYSA-N 158.204 2.018 30 40 AEEB N#Cc1cccc(OCCCF)c1 88025274 AJRFUYDBSCPCKC-UHFFFAOYSA-N 179.194 2.297 30 40 AEEB C=CCOc1ncnc2ccsc12 585651936 JEMWBLNDASRBAQ-UHFFFAOYSA-N 192.243 2.256 30 40 AEEB C=C(C)[C@@H]1CC[C@H](C)[C@H](O)C1 967811 KRCZYMFUWVJCLI-IVZWLZJFSA-N 154.253 2.360 30 40 AEEB in-vitro N#Cc1cccc(OC2CC=CC2)n1 95919697 SIKOYTYERWXKIE-UHFFFAOYSA-N 186.214 2.051 30 40 AEEB C=C[C@@]1(c2ccccc2)COC(=O)O1 114959091 SIAFVTNLYHWYRG-NSHDSACASA-N 190.198 2.235 30 40 AEEB CC[C@]12CCC(=O)C=C1CCCC2=O 5124611 CWQZHEQFLXDTFQ-LBPRGKRZSA-N 192.258 2.425 30 40 AEEB N/N=C/CCC1CCCCC1 6021897 SKEHYRXONZOXFR-DHZHZOJOSA-N 154.257 2.291 30 40 AEEB CCOc1cc(O)c(C#N)cc1Cl 72219814 PIUFBKYOHPBFHE-UHFFFAOYSA-N 197.621 2.316 30 40 AEEB Cc1cc(F)ccc1C#CC[C@H](C)O 95632329 FMVANYIRNDBCJI-JTQLQIEISA-N 192.233 2.257 30 40 AEEB CN(CC#N)CC1CCCCCC1 95982648 RLLMKTRHHFOSPN-UHFFFAOYSA-N 180.295 2.412 30 40 AEEB C=CC[N+]12CCC[C@@H]1C(=C)CC2 1752850 RLGJTUKRTPPQNQ-JHJMLUEUSA-N 164.272 2.112 30 40 AEEB CCCOc1cccc(C#N)c1 11947463 BVVMPMWDXLECHD-UHFFFAOYSA-N 161.204 2.347 30 40 AEEB in-vitro Cc1ccc(/N=C2\C=CC(=O)O2)cc1 16955544 GBAKEEOVDSMQQB-ZRDIBKRKSA-N 187.198 2.138 30 40 AEEB N#Cc1ccc(Nc2cncnc2)cc1 38996603 PZGBIRFTZMNBSP-UHFFFAOYSA-N 196.213 2.092 30 40 AEEB CC1(C)[C@@H]2C[C@@H]1C[C@@H]1O[C@@]12C 100242537 NQFUSWIGRKFAHK-CHIQAWFVSA-N 152.237 2.210 30 40 AEEB endogenous,in-man [N-]=[N+]=Nc1ccc2c(c1)OCCO2 113466111 NLBZPUUXYVPRLG-UHFFFAOYSA-N 177.163 2.400 30 40 AEEB N#C[C@]1(Cl)C[C@H]2C=C[C@@H]1C2 4721931 UCYKNDOOVFKJKU-XLPZGREQSA-N 153.612 2.084 30 40 AEEB C#CCn1ccnc1-c1cccs1 45048638 FIIAWRHGDCGLAY-UHFFFAOYSA-N 188.255 2.245 30 40 AEEB in-vitro CC(C)(C)Nc1ccc(/C=N/O)cn1 72225822 CAYYVXMLMHNTGJ-KPKJPENVSA-N 193.250 2.100 30 40 AEEB Cc1c(F)cc(F)cc1C#N 19616272 JHMDKULXRYFRBP-UHFFFAOYSA-N 153.131 2.145 30 40 AEEB in-vitro CCCCCCC#CC(=O)N(C)C 2153205 JCMPFANAACUZNW-UHFFFAOYSA-N 181.279 2.048 30 40 AEEB CC#CCNc1ccc(C)cc1 2571630 RDLYNSHRHLCQGK-UHFFFAOYSA-N 159.232 2.430 30 40 AEEB in-vitro C[C@](N)(C#N)c1ccccc1Cl 22218996 JLJUHIMHUAUZDL-VIFPVBQESA-N 180.638 2.037 30 40 AEEB CC(=O)/C=C\c1ccsc1 144588166 YACKFMFVJXFZHO-IHWYPQMZSA-N 152.218 2.350 30 40 AEEB CC1(C)O[C@]1(C#N)c1ccccc1 2046221 QYZLROUWJUJIEL-LLVKDONJSA-N 173.215 2.214 30 40 AEEB COC(=O)c1sc(N=[N+]=[N-])cc1O 96515781 ACLHUQSDHRHDTP-UHFFFAOYSA-N 199.191 2.182 30 40 AEEB O/N=C/c1c(F)c(F)cc(F)c1F 103594998 MCPVKNJZWJTBQT-SWGQDTFXSA-N 193.099 2.051 30 40 AEEB CC(C)(O)C(=O)/C=C/c1ccccc1 68586 ZIKGYKMUSIDTHK-CMDGGOBGSA-N 190.242 2.040 30 40 AEEB CC(=O)CC[C@H](CC=O)C(C)C 1626993 FPRPHSFWFCJDLK-SNVBAGLBSA-N 170.252 2.217 30 40 AEEB CC1(C)[C@@H](C#N)CC[C@@]1(C)C(=O)O 11804074 MPVYPDDIWQUOEU-XCBNKYQSSA-N 181.235 2.037 30 40 AEEB CN(C)N=C1CCCCCC1 5081177 NTPYDRCNKNBRQJ-UHFFFAOYSA-N 154.257 2.258 30 40 AEEB Cc1ccc(F)c(CC=O)c1F 43502237 MGNQYTOEJIWIOC-UHFFFAOYSA-N 170.158 2.015 30 40 AEEB N#Cc1cccn1-c1cccc(F)c1 223731691 TZAGFHPZODGXND-UHFFFAOYSA-N 186.189 2.488 30 40 AEEB N#CCCc1cccc(F)c1 16159619 HSQZIMFMEVQRMO-UHFFFAOYSA-N 149.168 2.282 30 40 AEEB Fc1ccc(F)c([C@@H]2CO2)c1 22215708 QRCGXYLFXBWJEP-QMMMGPOBSA-N 156.131 2.036 30 40 AEEB in-vitro CCO[C@@H](C)c1nc(CC#N)cs1 68577267 QVLQSSWQFMEBEK-ZETCQYMHSA-N 196.275 2.307 30 40 AEEB in-vitro Cc1cc(Br)nc(C#N)c1 88189888 PRQDXEIIXGFMQI-UHFFFAOYSA-N 197.035 2.024 30 40 AEEB CCCCCCCC[C@H](O)CN 100235317 BHWJEYCAUWCFDA-JTQLQIEISA-N 173.300 2.057 30 40 AEEB N#Cc1ccsc1C1CC1 1848351061 QRWIPAVCXHTRLT-UHFFFAOYSA-N 149.218 2.497 30 40 AEEB CC(=O)[C@H](CC#N)c1ccccc1 1509385 JJJRQDLYKDBUMU-NSHDSACASA-N 173.215 2.273 30 40 AEEB C#CC[C@H](C)CC 2563459 YFZSGTDENCTWGW-SSDOTTSWSA-N 96.173 2.056 30 40 AEEB CC1(C)CCC[C@@H](C=O)C1 33951048 TUXUBPZOTSIPJA-MRVPVSSYSA-N 140.226 2.402 30 40 AEEB in-vitro CCCCOCC1(C#N)CC1 85390239 OHBCDFJMDGASGZ-UHFFFAOYSA-N 153.225 2.107 30 40 AEEB Cc1cc(C#CCN(C)C)ccc1F 95632360 BSTBSJABHZYQQK-UHFFFAOYSA-N 191.249 2.047 30 40 AEEB CCCCCCCc1nnc(N)o1 100074651 HVCJQPHATQRPMW-UHFFFAOYSA-N 183.255 2.165 30 40 AEEB O/N=C/[C@@H]1C[C@H]1c1ccccc1 216309649 DKCBPFCOKGAMGV-FUYRDSRRSA-N 161.204 2.250 30 40 AEEB Cc1nc(CS)c2ccccn12 225746044 PSHPRISQAAJCJE-UHFFFAOYSA-N 178.260 2.073 30 40 AEEB C=CC[C@@H](C)N[C@H]1CSC1(C)C 379321378 BUBPJYORUFPNCW-BDAKNGLRSA-N 185.336 2.435 30 40 AEEB CCCCCOCCC#N 6756526 IYAJKHNZVFJVRX-UHFFFAOYSA-N 141.214 2.107 30 40 AEEB C[C@H](C=O)C1CCCC1 59370762 QQOCJHKBZXOCAA-SSDOTTSWSA-N 126.199 2.012 30 40 AEEB in-vitro C/C(=N/O)c1ccc(/C(C)=N/O)cc1 101671853 ZTPGKYXCUIPQGC-NTLHZVPKSA-N 192.218 2.083 30 40 AEEB [N-]=[N+]=Nc1ccc(OCC(=O)O)cc1 196123224 GEAGEKUNHRKUKI-UHFFFAOYSA-N 193.162 2.092 30 40 AEEB C[Si](C)(C)C#CC1(C(=O)O)CCC1 238513255 ICEFRTMWNGJLFX-UHFFFAOYSA-N 196.322 2.122 30 40 AEEB CC(=O)N1C=Cc2ccccc2[C@H]1C#N 2164688 CJWDCOSZJPAVOA-GFCCVEGCSA-N 198.225 2.084 30 40 AEEB C#CCOc1ccc(Cl)cc1 36419882 USRMDNZIKVMDKH-UHFFFAOYSA-N 166.607 2.352 30 40 AEEB in-vitro Cc1c(Cl)cccc1C#C[C@H](C)O 95631581 JDBNFHPOORLKHQ-QMMMGPOBSA-N 194.661 2.381 30 40 AEEB CCNc1cc(C#N)ccc1C(C)=O 96006344 JPEUTBYXLSQMGQ-UHFFFAOYSA-N 188.230 2.193 30 40 AEEB N#Cc1cccn1C1CCCC1 160448680 OACABSHJKDHJKG-UHFFFAOYSA-N 160.220 2.475 30 40 AEEB O=C1CCCC1=C1SCCS1 336101 BJUPHGZMKWBZLT-UHFFFAOYSA-N 186.301 2.431 30 40 AEEB C=C(C)[C@H]1CC[C@@H](C)[C@@H](O)C1 967805 KRCZYMFUWVJCLI-UTLUCORTSA-N 154.253 2.360 30 40 AEEB in-vitro CCOc1ccccc1NCCC#N 2041196 VATFTWNXRDYZLE-UHFFFAOYSA-N 190.246 2.411 30 40 AEEB N#CCC[C@H]1[C@H]2CC[C@H](C2)[C@H]1C#N 5062830 RWGHWESYRBVGNB-ZRUFSTJUSA-N 174.247 2.476 30 40 AEEB Cc1cc2nc(CC#N)[nH]c2cc1C 6189416 QGDFKNJDGNFRKB-UHFFFAOYSA-N 185.230 2.246 30 40 AEEB N#CCCCC(F)(F)F 16082652 JUBKTXQLCVDDLL-UHFFFAOYSA-N 137.104 2.243 30 40 AEEB in-vitro N#Cc1cc2[nH]ccc2c(Cl)n1 953069856 CKQHTRHZXVHBHC-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB C[C@H]1C[C@@H]1c1ccc(/C=N/O)o1 58659967 VZUDSGVZOPMZEU-WBHRITSKSA-N 165.192 2.211 30 40 AEEB C=CCn1cc(C(C)C)cc1C(=O)O 78404818 HYFXKACDXIJBTN-UHFFFAOYSA-N 193.246 2.496 30 40 AEEB N#Cc1cc2ncnc(Cl)c2s1 95830907 KVRQYSDVXMJOFU-UHFFFAOYSA-N 195.634 2.216 30 40 AEEB CC1(C)[C@@H]2C[C@H]1CC[C@@]21CO1 12243725 OUXAABAEPHHZPC-KHQFGBGNSA-N 152.237 2.212 30 40 AEEB biogenic,in-vitro C=CCNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 105699903 NCOHBIAOYVSTBI-DCAQKATOSA-N 193.290 2.115 30 40 AEEB CCOCCCC(C)(C)C#N 1654085 CUQSTQIFQGPQSF-UHFFFAOYSA-N 155.241 2.353 30 40 AEEB C=CCC[C@@H](O)c1ccncc1 22015487 RCIWBHXOOMEMGS-SNVBAGLBSA-N 163.220 2.081 30 40 AEEB CC1(C)C=CC2=C(CCCC2=O)O1 26897496 KEKJMQVLWKCZGP-UHFFFAOYSA-N 178.231 2.359 30 40 AEEB N#Cc1cccc2ncsc12 82046796 KMPZMAOXBUTHGS-UHFFFAOYSA-N 160.201 2.168 30 40 AEEB C=CCNCc1cc(Cl)co1 85393707 HESYFRDNXKCIST-UHFFFAOYSA-N 171.627 2.209 30 40 AEEB N#CC1(C#N)C[C@H]1c1ccccc1 1607435 IQNPJJYURMAFTQ-JTQLQIEISA-N 168.199 2.207 30 40 AEEB N#CCCC(=O)c1ccc(Cl)nc1 2392725 ADAMDOMOODFHKC-UHFFFAOYSA-N 194.621 2.221 30 40 AEEB N#Cc1cccc2cc(O)ccc12 71256848 BSQTUYCOTSTNLF-UHFFFAOYSA-N 169.183 2.417 30 40 AEEB N#C[C@@H](C[C@H]1CO1)c1ccccc1 77312419 VQSRPYDEVXQYKT-MNOVXSKESA-N 173.215 2.083 30 40 AEEB in-vitro C=CCOc1ccc(F)cc1C#N 82522830 OMXLFWYJANUNHT-UHFFFAOYSA-N 177.178 2.262 30 40 AEEB CCCC(O)(CCC)/C(C)=N\O 17107524 XUUFRWLPRJGMLL-NTMALXAHSA-N 173.256 2.168 30 40 AEEB C[C@@H](C#N)CC(=O)c1ccccc1 34455008 WVAUYTNUCMNFOI-SECBINFHSA-N 173.215 2.419 30 40 AEEB in-vitro C=CCOc1ccc(C(C)(C)C)nn1 585651215 BAFVPLYQOBCROT-UHFFFAOYSA-N 192.262 2.339 30 40 AEEB C#C[C@H](OCCC#N)[C@@H]1CC=CCC1 5287001 DFGXVUAMGPOQFX-NEPJUHHUSA-N 189.258 2.275 30 40 AEEB N#Cc1ccsc1-n1cccc1 6943475 YBDDDGXQRINYPU-UHFFFAOYSA-N 174.228 2.410 30 40 AEEB C[C@H](C#N)CN(C)C(=O)OC(C)(C)C 42460364 MKVQVDKMCLEPPE-MRVPVSSYSA-N 198.266 2.013 30 40 AEEB in-vitro Cc1nc(NC(C)C)ccc1/C=N/O 72224035 KZRAGPOSZIQPCI-IZZDOVSWSA-N 193.250 2.018 30 40 AEEB C/C(CCc1ccccc1)=N/O 104382702 FTYXDGNSLZMOQY-LUAWRHEFSA-N 163.220 2.469 30 40 AEEB CC(=O)/C=C/c1cc(C)ccc1O 1758094 ZSFKFODBLVOPMW-SNAWJCMRSA-N 176.215 2.303 30 40 AEEB CN(C)/C=C\C(=O)c1ccc(F)cc1 12357582 GTJNUCRUOWBWEW-FPLPWBNLSA-N 193.221 2.084 30 40 AEEB C[C@H](CC#N)CO[C@H]1CCCCO1 14983544 AZWSYGNSEHXDBG-ZJUUUORDSA-N 183.251 2.079 30 40 AEEB N#Cc1ccc(C(=O)C(F)F)cc1 32105303 OVYQZGCUURMXIE-UHFFFAOYSA-N 181.141 2.006 30 40 AEEB C=CCOc1ccc(F)cc1C(=O)O 82516692 ZSWOTJIPYBQFIN-UHFFFAOYSA-N 196.177 2.089 30 40 AEEB Cc1ccccc1C1=CC(=O)C=CC1=O 100277891 AREUVOSERCPNQU-UHFFFAOYSA-N 198.221 2.086 30 40 AEEB C=C(C)C(=O)c1ccc(F)c(C#N)c1 307195819 SDJXIPRQIQLNAF-UHFFFAOYSA-N 189.189 2.456 30 40 AEEB N#Cc1ccc(C(=O)C2CC2)cc1F 307461227 FOHXDZQUUFQIJZ-UHFFFAOYSA-N 189.189 2.290 30 40 AEEB O=C1C2=C(CCC2)[C@H]2CCC[C@H]12 1570792 MHJHXQGYYHAJSC-APPZFPTMSA-N 162.232 2.466 30 40 AEEB CC1(C)CC(=O)C[C@@](C)(C#N)C1 5064304 JJDFVIDVSCYKDS-SNVBAGLBSA-N 165.236 2.295 30 40 AEEB in-vitro CC(C)(C=O)c1ccc(F)cc1 41168013 JQVFVJIMDSFBOR-UHFFFAOYSA-N 166.195 2.302 30 40 AEEB in-vitro CCOC[C@H](C#N)C1CCCC1 96526833 ZAQUUIKWIOGQCG-JTQLQIEISA-N 167.252 2.353 30 40 AEEB O/N=C1/CSc2ccccc2C1 104306920 IANGBPVSWNHCGC-CSKARUKUSA-N 179.244 2.165 30 40 AEEB C#CC[C@](C)(O)c1cc(F)ccc1F 575447612 IIZKGGDUERZDPZ-NSHDSACASA-N 196.196 2.196 30 40 AEEB CC1(C)CC(=O)C=C(NC2CC2)C1 12477586 WQTSNORXONFLEV-UHFFFAOYSA-N 179.263 2.011 30 40 AEEB CCOc1ccc([C@H](C)C=O)cc1 36156336 BHQOHCPOJVBHEW-SECBINFHSA-N 178.231 2.388 30 40 AEEB Cc1ccc(-c2nnc(CC#N)o2)cc1 70451394 HIWZIEZQMYKBGG-UHFFFAOYSA-N 199.213 2.111 30 40 AEEB COc1cccc(C#N)c1OC(F)F 78406237 QQDVCSADYWFHCP-UHFFFAOYSA-N 199.156 2.168 30 40 AEEB N#CCCCc1ccc(C(=O)O)cc1 1703693 VBKOLIZQULKKQB-UHFFFAOYSA-N 189.214 2.231 30 40 AEEB C=CCc1ccccc1C#N 2245323 YKEPUZIZTZEFPU-UHFFFAOYSA-N 143.189 2.287 30 40 AEEB Cc1cc(F)c(C#N)c(F)c1F 2524739 NXVMNLKVLWMFFS-UHFFFAOYSA-N 171.121 2.284 30 40 AEEB CC(=O)C1=Cc2ccccc2C1 4266425 CPAUYTRSGSXTEE-UHFFFAOYSA-N 158.200 2.215 30 40 AEEB CNC1=CC(=O)[C@@]2(C)CC[C@@H]1C2(C)C 13405691 WQHCYIBYVPYNAO-QPUJVOFHSA-N 193.290 2.115 30 40 AEEB [N-]=[N+]=Nc1ccc(C=O)o1 39248223 OMLXHJSKIZLMRV-UHFFFAOYSA-N 137.098 2.034 30 40 AEEB OCCCC#Cc1ccc(Cl)cc1 95631830 LUOTVZDPBXZBIM-UHFFFAOYSA-N 194.661 2.464 30 40 AEEB O=C1C=C[C@H]2[C@@H]3[C@H]1c1ccccc1[C@H]23 104283851 UFMRJSPXCBNNAG-XEZLXBQYSA-N 182.222 2.252 30 40 AEEB CCC(=O)c1ccc(C#N)c(F)c1 199759836 WVODMJIHLZBTGP-UHFFFAOYSA-N 177.178 2.290 30 40 AEEB C[C@@]12CC[C@@H](CC#N)[C@@]1(C)CC(=O)O2 217634024 KLBKMHMYFNSUAK-JMJZKYOTSA-N 193.246 2.022 30 40 AEEB Cc1cc(C#N)cc2[nH]ccc12 14984684 JVTVHILSTXFLCS-UHFFFAOYSA-N 156.188 2.348 30 40 AEEB in-vitro O=C(C1=CNCCC1)c1ccccc1 20280700 IDYMGCCCUQPQIG-UHFFFAOYSA-N 187.242 2.137 30 40 AEEB in-vitro C[C@H](O)C#Cc1ccc(Cl)cc1 22203249 GPOOETBYGFKGSO-QMMMGPOBSA-N 180.634 2.072 30 40 AEEB C[C@@H](C#N)OCc1ccccc1 39245409 WMTDTLARWPQXKM-VIFPVBQESA-N 161.204 2.115 30 40 AEEB COc1ccc([C@H]2C[C@H]2C#N)cc1 41198629 CHVRMAGICVCWMS-GXSJLCMTSA-N 173.215 2.322 30 40 AEEB Cc1cc(C#N)cc2cc[nH]c12 45803038 WPZQMOCKZZEQTA-UHFFFAOYSA-N 156.188 2.348 30 40 AEEB in-vitro COc1c(C#N)ccc(C)c1C 57339683 WKLPODIPZMGBJS-UHFFFAOYSA-N 161.204 2.184 30 40 AEEB CC/N=C\c1ccccc1 100203795 IIVYBNBDIDWPQV-NTMALXAHSA-N 133.194 2.125 30 40 AEEB COc1ccc(CC#N)c(C)c1C 2528056 VJYKILPDSJBHEA-UHFFFAOYSA-N 175.231 2.378 30 40 AEEB in-vitro N#CCCOc1cccc(F)c1 19435176 PLNPCHGOSOLEOZ-UHFFFAOYSA-N 165.167 2.118 30 40 AEEB N#CCOc1cc(F)ccc1Cl 95733984 ONKTVPVNFUQVNU-UHFFFAOYSA-N 185.585 2.381 30 40 AEEB C#Cc1cc(Br)ccc1N 104462180 RNTDKNZBPMDUBJ-UHFFFAOYSA-N 196.047 2.013 30 40 AEEB N#CC(C#N)Cc1ccccc1F 3133108 BPZXOWTXLOQRJA-UHFFFAOYSA-N 174.178 2.032 30 40 AEEB Cc1cccc(NC(=S)C#N)c1 5337775 BTOIHHHXKJFJSL-UHFFFAOYSA-N 176.244 2.258 30 40 AEEB C#Cc1cnc2ccccc2c1 13207209 ASBDHAOKWPWQMZ-UHFFFAOYSA-N 153.184 2.216 30 40 AEEB C[C@@H](S)c1ccccn1 26515324 DXBJXKJWSYXGLZ-ZCFIWIBFSA-N 139.223 2.072 30 40 AEEB CC[C@@H]1CCC(=O)/C(=C\N(C)C)C1 82545867 GDSVZBISCMPTSP-URLRMUCDSA-N 181.279 2.211 30 40 AEEB N#C[C@]12C[C@@H]1CN(Cc1ccccc1)C2 100251969 BOHSMHNKEIRAEH-OLZOCXBDSA-N 198.269 2.032 30 40 AEEB Cc1nccc(C(C)C)c1C#N 5587278 BATAXWWVGFZOAP-UHFFFAOYSA-N 160.220 2.385 30 40 AEEB C[C@@]12CC=CC(=O)[C@@]1(C)CCC(=O)C2 8655910 ABOUIVMTJHDKRH-NWDGAFQWSA-N 192.258 2.281 30 40 AEEB C=CCc1cc(C)ccc1N 38292442 KGWQVMQYRRNQKJ-UHFFFAOYSA-N 147.221 2.306 30 40 AEEB C#C[C@@H](N)c1ccccc1C(F)(F)F 85399478 GFKBXIDUACSNES-SECBINFHSA-N 199.175 2.338 30 40 AEEB CC1(C)Oc2ccccc2[C@@H]2O[C@H]21 100069905 AXWDPRJZZIUQPF-VHSXEESVSA-N 176.215 2.298 30 40 AEEB O=C[C@H]1C[C@@H]2CCCC[C@@H]2C1 250892038 XTLZBRIOSIPNPP-OWUUHHOZSA-N 152.237 2.402 30 40 AEEB CC(=O)[C@@H](C#N)c1ccc(C)cc1 22126398 QWWANUDFLOXOCB-LLVKDONJSA-N 173.215 2.191 30 40 AEEB in-vitro Cc1cccc(CCC#N)c1 36203705 IXTBFQXBUXTVQM-UHFFFAOYSA-N 145.205 2.451 30 40 AEEB N#Cc1cnccc1Oc1cccnc1 260320788 WRNOXVFDAQVFDC-UHFFFAOYSA-N 197.197 2.141 30 40 AEEB C[C@H]1Cc2c(C#N)ccc(F)c2O1 616567705 WLKZBNYDFARSIH-LURJTMIESA-N 177.178 2.021 30 40 AEEB CCC#CCC(C)C 2579209 UUWGRVSCFPICBP-UHFFFAOYSA-N 110.200 2.446 30 40 AEEB C=CCSC(F)(F)C(=O)OCC 217578174 DYPVAHQPJUPPIS-UHFFFAOYSA-N 196.218 2.062 30 40 AEEB CCNc1ccc(F)c(C#N)c1 51635551 QQCXENCCBQHSNR-UHFFFAOYSA-N 164.183 2.129 30 40 AEEB C/C(=N\O)c1ccc(F)s1 67802968 RSTSNZBTXCHQFH-XBXARRHUSA-N 159.185 2.085 30 40 AEEB CC(=O)/C(=C(/C)OB(F)F)C(C)C 195761531 AMMMCZLPABBDDS-FPLPWBNLSA-N 189.998 2.446 30 40 AEEB Cc1cc(C)c(CC#N)s1 1705967 PSFRTUWUXSRDOB-UHFFFAOYSA-N 151.234 2.431 30 40 AEEB CC(C)(C)c1ccnc(C#N)c1 34304645 UDPVBTOAETZTLT-UHFFFAOYSA-N 160.220 2.251 30 40 AEEB Cc1ccc(N2CCCC2)c(C#N)c1 62152200 CKKAWPOBMKKDBJ-UHFFFAOYSA-N 186.258 2.467 30 40 AEEB in-vitro COc1cc(Cl)c(C#N)cc1OC 71464575 ZHXBGZCEEJYNGE-UHFFFAOYSA-N 197.621 2.229 30 40 AEEB CC[C@H](C#N)[C@@H](O)c1cccs1 85885477 XKOOCBPICNCPCS-VXNVDRBHSA-N 181.260 2.331 30 40 AEEB in-vitro O/N=C/c1ccc(N2CCCC2)cc1 100992423 LHLQIBZOQKKJHS-FMIVXFBMSA-N 190.246 2.095 30 40 AEEB Cc1ccc(-n2cnc(C#N)c2)c(C)c1 217746046 KMYKZDKYIQMTMP-UHFFFAOYSA-N 197.241 2.361 30 40 AEEB CC(=NO)c1ccc2c(c1)C[C@H](C)O2 254340111 HAZVRAJCAJJYKW-ZETCQYMHSA-N 191.230 2.208 30 40 AEEB C#C[C@@](C)(O)CCc1ccccc1 1235110 WNPHXLHWIRDVPK-GFCCVEGCSA-N 174.243 2.003 30 40 AEEB C[C@@H](C#N)CCc1ccccn1 1675563 PIJDOBLRPXGCGS-SECBINFHSA-N 160.220 2.174 30 40 AEEB C=C[C@H]1CCC[C@@H]1CC(=O)O 5377596 DHSDKSDGRKEGOK-JGVFFNPUSA-N 154.209 2.063 30 40 AEEB C=CCc1ccc(OC)cc1N 42784252 WRKQDFIPCZIWEQ-UHFFFAOYSA-N 163.220 2.006 30 40 AEEB CO[C@H](C#N)c1ccccc1C 85091020 JKFVAFQAJCLEBE-SNVBAGLBSA-N 161.204 2.206 30 40 AEEB Cc1cccc(/N=C/N(C)C)c1 104161634 NCXQXIRXTWIUDZ-DHZHZOJOSA-N 162.236 2.216 30 40 AEEB C[C@@H]1O[C@@H]1[C@]1(C)CC[C@@]2(C)O[C@@H]2C1 104372232 VLFJPNTWKSJSRR-OGBGREFGSA-N 182.263 2.121 30 40 AEEB Cn1c(C#N)ccc1Cc1ccccc1 226027282 NZWFPWWAFUNQHB-UHFFFAOYSA-N 196.253 2.488 30 40 AEEB N#Cc1ccccc1Oc1cnccn1 39947650 MRYVPQGVRXTCRG-UHFFFAOYSA-N 197.197 2.141 30 40 AEEB in-vitro C=CCOc1ccccc1C(=O)OC 1566494 SYESKJGWJSTNGI-UHFFFAOYSA-N 192.214 2.038 30 40 AEEB in-vitro C=CC[C@H](O)c1cccc(F)c1 15441108 AFBZZQDKVXSARI-JTQLQIEISA-N 166.195 2.435 30 40 AEEB Cc1cccc(C#CC(C)(C)O)c1C 95632011 GTECWHIANXLJLP-UHFFFAOYSA-N 188.270 2.426 30 40 AEEB C[C@@H](Oc1cnccc1C#N)C1CC1 585652802 XAUQAONUOCGODY-MRVPVSSYSA-N 188.230 2.131 30 40 AEEB CC1(C)[C@H]2CC[C@]1(C)/C(=N/N)C2 97053442 PEGOJPQIBGLFFN-QOKOICMUSA-N 166.268 2.147 30 40 AEEB CC(=O)/C=C1/Nc2cc(C)ccc2O1 100489327 UWEGWULPSYQATB-WDZFZDKYSA-N 189.214 2.230 30 40 AEEB N#CC[C@@H]1C[C@H]2CC[C@H]1C2 105128795 KZBGLYZJWBLKLA-XHNCKOQMSA-N 135.210 2.336 30 40 AEEB N#Cc1cc(Cl)nc2[nH]ccc12 42689477 ZWWATZWPHOVBID-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB in-vitro CCOC(=O)[C@](C)(C#N)[C@@H](C)CC 1716676 GSTHXUCQJDDEPI-WCBMZHEXSA-N 183.251 2.125 30 40 AEEB C[C@@]12CC[C@@H]3C[C@]1(C#N)OC[C@]32C 141833649 XBMWCUVXCWPUQN-CHWFTXMASA-N 177.247 2.105 30 40 AEEB O=C[C@H]1CCC[C@H](OC(F)(F)F)C1 953106079 NCSFHCSPPYOMIM-BQBZGAKWSA-N 196.168 2.281 30 40 AEEB N#Cc1ccc(N[C@H]2CC=CCC2)nc1 80120521 XWIYBDLGINTRMW-NSHDSACASA-N 199.257 2.474 30 40 AEEB C#C[C@@H](O)c1c(C)cc(C)cc1C 83052938 SSQIREZLPXOTNB-LLVKDONJSA-N 174.243 2.278 30 40 AEEB CCC1(C=O)CCCC1 84425925 CWWPJCWIEQPXRF-UHFFFAOYSA-N 126.199 2.156 30 40 AEEB COc1c(Cl)cc(F)cc1C#N 225285042 NIRNSGPYTHHTHZ-UHFFFAOYSA-N 185.585 2.359 30 40 AEEB C[C@@]12CC=CC(=O)[C@]1(C)CCC(=O)C2 1617684 ABOUIVMTJHDKRH-RYUDHWBXSA-N 192.258 2.281 30 40 AEEB C=CCOc1ccc(C#N)cc1OC 6181230 NDWLNVJXXFPKJL-UHFFFAOYSA-N 189.214 2.132 30 40 AEEB FC(F)Oc1ccc([C@H]2CO2)cc1 36379857 FJRUSEQSRVYISD-MRVPVSSYSA-N 186.157 2.359 30 40 AEEB in-vitro CC[C@@H](C)NCc1cccc(C#N)c1 19881966 HWDXEEAWKIXCMO-SNVBAGLBSA-N 188.274 2.446 30 40 AEEB COc1cccc([C@@H]2C[C@H]2C#N)c1 41198617 OOYPTIAPNYAVSK-ONGXEEELSA-N 173.215 2.322 30 40 AEEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)C=C2O 100363556 CZNRVVWWEPXWRX-CPCISQLKSA-N 180.247 2.454 30 40 AEEB C=CCN(CC=C)Cc1cccnc1 408732098 RYRZPNRGFIISLQ-UHFFFAOYSA-N 188.274 2.256 30 40 AEEB N#CC(F)(C(F)(F)F)C(F)(F)F 39256939 AASDJASZOZGYMM-UHFFFAOYSA-N 195.037 2.343 30 40 AEEB N#Cc1cc(-c2ccccc2)ncn1 331292 JRDXVIQXLHZMRD-UHFFFAOYSA-N 181.198 2.015 30 40 AEEB CCCCCCCC(=O)C(=O)O 1580780 SHDOPXQMNJDYDK-UHFFFAOYSA-N 172.224 2.001 30 40 AEEB in-vitro ON=C1C/C=C\CC(=NO)C/C=C\C1 4474356 ZXVUZKUGVNRSKY-ZGLHLQSUSA-N 194.234 2.333 30 40 AEEB N#CCCc1ccccc1F 31829539 DPMNVEDHZFALGZ-UHFFFAOYSA-N 149.168 2.282 30 40 AEEB C=CCC1(C(=O)O)CCCC1 39066359 OURQETBSYVIMIZ-UHFFFAOYSA-N 154.209 2.208 30 40 AEEB in-vitro C#CCCC(=O)OCc1ccccc1 75421401 XGYMSTGTNFBNFT-UHFFFAOYSA-N 188.226 2.143 30 40 AEEB Cn1cc(CC#N)c2cc(F)ccc21 82588172 BDNCUDGACUBKLA-UHFFFAOYSA-N 188.205 2.383 30 40 AEEB C[C@@H]1CC(C=O)C[C@@H](C)C1 82833315 QUUHIGZNKCUPOP-YUMQZZPRSA-N 140.226 2.258 30 40 AEEB CCCOCC1(C#N)CCC1 85390312 PFNLCQYOYOJLOJ-UHFFFAOYSA-N 153.225 2.107 30 40 AEEB CCOC(CC(C)(C)C#N)OCC 96307452 XZVPHMDUSWREHG-UHFFFAOYSA-N 185.267 2.325 30 40 AEEB CN(C)/C=N\c1ccc(F)cc1 104077054 ZUXFGHXKHKTCRP-XFFZJAGNSA-N 166.199 2.047 30 40 AEEB C#Cc1ccc2nc(NC)ccc2c1 261507889 NHTPYROHUBVINY-UHFFFAOYSA-N 182.226 2.258 30 40 AEEB CC1CCC(OC(=O)CC#N)CC1 1599408 CMCOEZDHRFGTBM-UHFFFAOYSA-N 181.235 2.022 30 40 AEEB C=C(C)[C@@H](O)c1ccccc1 2508056 ZGYBYYJGIKPBFD-SNVBAGLBSA-N 148.205 2.296 30 40 AEEB Cc1ccc(OC[C@@H]2CO2)c(C)c1 9458213 AYVQIRLANZOASX-JTQLQIEISA-N 178.231 2.081 30 40 AEEB in-vitro N#Cc1cccc(C2CC2)c1 16947197 HZANUELMCGTVDZ-UHFFFAOYSA-N 143.189 2.436 30 40 AEEB C[C@H](S)c1ccc2c(c1)OCCO2 20476592 UXWGNDLWYNAJCT-ZETCQYMHSA-N 196.271 2.449 30 40 AEEB CC[C@H]1CCC[C@H](C=O)C1 70566409 QQEDUHVMCXRENM-IUCAKERBSA-N 140.226 2.402 30 40 AEEB in-vitro C=CCCC[C@@H](N)C1CC1 70594202 LWOVWZSPTBNAMM-SECBINFHSA-N 139.242 2.080 30 40 AEEB CC1(C)[C@H]2CC[C@@]1(CS)[C@H](O)C2 100002925 PYQMNINTTPIRIT-QXFUBDJGSA-N 186.320 2.103 30 40 AEEB C[C@@H](Oc1cc(C#N)ccn1)C1CC1 585655117 SHQMBXJHRINBOR-MRVPVSSYSA-N 188.230 2.131 30 40 AEEB N#Cc1ccc2c(Cl)c[nH]c2n1 44712829 LIULOSFYQUUZHA-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB Cc1ccc(C)c(C#CC[C@H](C)O)c1 95633582 BZXCWQQUYHVPOD-LBPRGKRZSA-N 188.270 2.426 30 40 AEEB C=CC(=O)c1c(C)cc(O)cc1C 1680942 DGQZNRVSAYSHJJ-UHFFFAOYSA-N 176.215 2.378 30 40 AEEB C[C@H]1CC/C(=N\O)CCCCC(=O)O1 12433148 ZYHROQCZNFESRY-HXFLENJLSA-N 199.250 2.103 30 40 AEEB Cc1ccc(/N=N/N(C)CC#N)cc1 18045472 PVXWBVJUJVNCQD-OUKQBFOZSA-N 188.234 2.449 30 40 AEEB CCc1nc(CC#N)sc1C 19438772 JWJKSHINBUOCGC-UHFFFAOYSA-N 166.249 2.080 30 40 AEEB CC(=O)/C=C/c1ccc(C=O)cc1 95929089 KSZRTQLIIKKDPN-NSCUHMNNSA-N 174.199 2.101 30 40 AEEB C=CC[C@H](C)N[C@H]1CSC1(C)C 379321380 BUBPJYORUFPNCW-IUCAKERBSA-N 185.336 2.435 30 40 AEEB C[C@H](C=O)c1ccccc1F 34950865 YBNBXDDQNRVUIN-SSDOTTSWSA-N 152.168 2.128 30 40 AEEB CC/C(=N\O)c1cccs1 35325356 OMZQGWSYEDCTKB-SOFGYWHQSA-N 155.222 2.336 30 40 AEEB C=CCC[C@@H](CC)C(=O)O 38292412 FWUSTFBMWUQKDP-SSDOTTSWSA-N 142.198 2.063 30 40 AEEB CC(C)c1ccoc1C#N 83267484 WUKXKKAMULAUDM-UHFFFAOYSA-N 135.166 2.275 30 40 AEEB in-vitro Cc1ccc([C@@H](C)OC[C@H]2CO2)cc1 95096333 QRKHBQBDKLPLFS-PWSUYJOCSA-N 192.258 2.471 30 40 AEEB CCc1c(C=O)cc(C#N)n1C(C)C 225303505 ILYBSVFCGQKNAY-UHFFFAOYSA-N 190.246 2.316 30 40 AEEB CCc1ccc([C@@H]2CO2)cc1 19405730 RUZUMVNATYKTJJ-JTQLQIEISA-N 148.205 2.320 30 40 AEEB in-vitro CC(C)C(=O)c1cccc(C#N)c1 32006701 DPHHKPDWLVGSIN-UHFFFAOYSA-N 173.215 2.397 30 40 AEEB CCC(CC)N1CCC(C=O)CC1 87173802 FUDINSAPXPWWGJ-UHFFFAOYSA-N 183.295 2.086 30 40 AEEB C=C1[C@H](CO)C[C@H]2C[C@@H]1C2(C)C 98175144 BRKWYNDRBKKQSK-GUBZILKMSA-N 166.264 2.217 30 40 AEEB N#CC1CC2(CCC2)C1 260962412 IYZPFOILHTXRNS-UHFFFAOYSA-N 121.183 2.090 30 40 AEEB O=C[C@@H]1CCCCC1(F)F 107265709 BQJFCQYQHLABBQ-LURJTMIESA-N 148.152 2.011 30 40 AEEB NC(=S)/N=C/c1cccc(Cl)c1 151667 RZWHZQAIAQIJON-VZUCSPMQSA-N 198.678 2.003 30 40 AEEB CN(C)/N=C/c1ccc(Cl)cc1 3617433 JWRGEPOIPOSDQN-YRNVUSSQSA-N 182.654 2.236 30 40 AEEB in-vitro C#Cc1ccc(OC)c(Cl)c1 33953209 CQJNAMMLEBMXFO-UHFFFAOYSA-N 166.607 2.330 30 40 AEEB C#CC12CCC(CC1)C2 80214168 CSDSPOGOUGFTGF-UHFFFAOYSA-N 120.195 2.200 30 40 AEEB Cc1ccc(C)c(C#CC[C@@H](C)O)c1 95633581 BZXCWQQUYHVPOD-GFCCVEGCSA-N 188.270 2.426 30 40 AEEB O/N=C1\CCOc2c(Cl)cccc21 5214237 FNEVNPSAIGUKCW-DHZHZOJOSA-N 197.621 2.301 30 40 AEEB CCCNCc1cccc(C#N)c1 6380492 GRMACXDNKJBCRA-UHFFFAOYSA-N 174.247 2.058 30 40 AEEB O=C1CCCC[C@]12CCC/C2=N\O 17176804 STJUKIWXBCKCHT-MXBGMFSPSA-N 181.235 2.130 30 40 AEEB COc1ccc2ncccc2c1C#N 32222527 RVHKXKZYVWPOHE-UHFFFAOYSA-N 184.198 2.115 30 40 AEEB CC(C)c1ccc(C#CCO)cc1 38064132 NSISXVKKNXUSJC-UHFFFAOYSA-N 174.243 2.154 30 40 AEEB CC(C)=NOc1ccc(F)cc1C#N 71257451 JGZJTUBHFSYHMN-UHFFFAOYSA-N 192.193 2.472 30 40 AEEB C=CCn1c(C)cc(CC)c1C=O 78405110 PDEROFJCBPMGLN-UHFFFAOYSA-N 177.247 2.357 30 40 AEEB N#C[C@@H]1CC(=O)C[C@@H](C(F)(F)F)C1 225757190 QVNJODHLNJMPOK-WDSKDSINSA-N 191.152 2.058 30 40 AEEB CC1(C)[C@H]2CC[C@]1(C)C(=N\O)/C2=N/O 100956421 JCFJSQZXNOMXCP-DJOFRNBHSA-N 196.250 2.103 30 40 AEEB Cc1ccc(/N=C2\NCCS2)cc1 13835937 ZIBKTRFJHTUEKA-UHFFFAOYSA-N 192.287 2.319 30 40 AEEB C#Cc1cccn1C(=O)OC(C)(C)C 22059240 BXYGCGZVOKUUCH-UHFFFAOYSA-N 191.230 2.253 30 40 AEEB in-vitro O=C[C@H]1C[C@@H]1c1cccc(F)c1 75422294 QIYXPGFSRMUTQR-PSASIEDQSA-N 164.179 2.128 30 40 AEEB CC1=CC(=O)[C@H]2C[C@H]1C2(C)C 100020989 DCSCXTJOXBUFGB-HTQZYQBOSA-N 150.221 2.178 30 40 AEEB biogenic,in-vitro CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\O 100084004 DFCLRLMPUDXMII-RUMSFHRZSA-N 180.247 2.454 30 40 AEEB CC(C)CCO/N=C/c1ccncc1 1670326 CRGKERCSBLXMPN-UKTHLTGXSA-N 192.262 2.478 30 40 AEEB C=C(Cl)CCCC#N 2567412 BXEGNRGBDQVUTJ-UHFFFAOYSA-N 129.590 2.433 30 40 AEEB Cc1nnc(SCCCC#N)s1 37485653 UETDCGPUXAPLOZ-UHFFFAOYSA-N 199.304 2.242 30 40 AEEB O=CCCCCCCCCC(=O)O 1529380 FYURGFQVSMALOD-UHFFFAOYSA-N 186.251 2.391 30 40 AEEB in-vitro C=CC[C@@](C)(O)CC[C@](C)(O)CC=C 1697014 SUGURHSYSLGELB-VXGBXAGGSA-N 198.306 2.421 30 40 AEEB C#CCNC(C)(C)CC(C)(C)C 6857326 WXECMVMWODDQAY-UHFFFAOYSA-N 167.296 2.424 30 40 AEEB C=CC[C@H](O)c1cccc(OC)c1 22003237 XTHDDCLRIRAFLX-NSHDSACASA-N 178.231 2.305 30 40 AEEB C=C(C)c1nc(C#N)c(NCC)o1 27562363 AZOWFVCRNDUOOY-UHFFFAOYSA-N 177.207 2.011 30 40 AEEB C/C(=N\c1ccccc1C#N)N(C)C 68586293 UGVKZWBSLDLRJO-UKTHLTGXSA-N 187.246 2.170 30 40 AEEB Cc1cc(C#CCCCO)ccc1F 95632372 DMBZBGMUYHAXSK-UHFFFAOYSA-N 192.233 2.258 30 40 AEEB Cc1ccc(C#CC(C)(C)O)cc1F 95633681 IJBKQLYMJLERAU-UHFFFAOYSA-N 192.233 2.257 30 40 AEEB O=CCCc1cc(F)c(F)c(F)c1 95938097 WBTDTZJNVABICB-UHFFFAOYSA-N 188.148 2.235 30 40 AEEB O/N=C/[C@H]1C[C@H]1c1ccccc1 219080392 DKCBPFCOKGAMGV-UXGDCZJJSA-N 161.204 2.250 30 40 AEEB Cc1ccc(C(=O)/C(Cl)=N\O)cc1 104033061 LLNZHUMZCQYFHI-PKNBQFBNSA-N 197.621 2.204 30 40 AEEB O/N=C1\C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]12 104372668 UNROLZDFYHGANB-JEKDHRDHSA-N 163.220 2.049 30 40 AEEB C=CCNc1ncc(C#N)cc1Cl 306637980 BYHGYLGDTYRWGF-UHFFFAOYSA-N 193.637 2.205 30 40 AEEB N#C[C@H]1C[C@@]12CCc1ccccc1C2=O 1385268 XEDVFXTYJHJFQF-MFKMUULPSA-N 197.237 2.345 30 40 AEEB C=CCCC(C)(C)C=O 38522562 KGRGYLRBOKDMAX-UHFFFAOYSA-N 126.199 2.178 30 40 AEEB O/N=C\c1ccccc1Cl 100438292 FZIVKDWRLLMSEJ-UITAMQMPSA-N 155.584 2.148 30 40 AEEB N#CCC1(C#N)CCCCC1 2529196 CYMZDPHCBAWUHZ-UHFFFAOYSA-N 148.209 2.374 30 40 AEEB in-vitro O=C1C=C(c2cccnc2)CCC1 15973885 ONIOZXVZKCKBPJ-UHFFFAOYSA-N 173.215 2.218 30 40 AEEB in-vitro N#Cc1ccc2[nH]ncc2c1Cl 43220570 HKLXPJOGSHCVGX-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB N#CCc1nc(C2CC2)cs1 70184760 GXBUEZZXMVHABW-UHFFFAOYSA-N 164.233 2.087 30 40 AEEB in-vitro Cc1cc(NC(C)C)ncc1/C=N/O 72222993 PLAPWGDLPLMSSE-WUXMJOGZSA-N 193.250 2.018 30 40 AEEB CCOC(=O)[C@H](C#N)[C@H](C)CC(C)C 1713998 PRBIQKNJNNBJHP-NXEZZACHSA-N 197.278 2.371 30 40 AEEB CCN[C@H](C)c1ccc(C#N)cc1 19480866 GNVDKJXXYXLTHW-SECBINFHSA-N 174.247 2.229 30 40 AEEB C=C(C)[C@@H]1CC[C@]2(C)N[C@H]2C1 256067422 VZDOAGOKIUOLFX-UTLUCORTSA-N 151.253 2.093 30 40 AEEB C/C=C(/CC)[C@@](C)(C#N)C(=O)OCC 1713986 WAVPTSGBHYXWFQ-YOOZJCNJSA-N 195.262 2.436 30 40 AEEB O/N=C1\CC[C@@H]2CCCC[C@@H]12 5566951 XVCRTDFJYAUMOC-KDPFSQANSA-N 153.225 2.417 30 40 AEEB C=CCCOc1cccc(N)c1 70595295 KDVIBXRCWHRGGD-UHFFFAOYSA-N 163.220 2.224 30 40 AEEB in-vitro Cc1[nH]c(-c2ccccc2)nc1C#N 77589051 BXRDIGJAQAIRGR-UHFFFAOYSA-N 183.214 2.257 30 40 AEEB CCCCCCCCC(=O)NO 95741224 JLXAQYGJCVUJLE-UHFFFAOYSA-N 173.256 2.242 30 40 AEEB O=C[C@H]1CC[C@@H](C(F)(F)F)C1 108285798 ZGYDGJGKWNPOJB-NTSWFWBYSA-N 166.142 2.164 30 40 AEEB C[C@@H](N)c1ccc(C#N)cc1Cl 159440969 HZZCAIWCBDRYHA-ZCFIWIBFSA-N 180.638 2.231 30 40 AEEB CC1(C(=O)CC#N)CCCCC1 2599137 OZHRTFVZNKBMRU-UHFFFAOYSA-N 165.236 2.440 30 40 AEEB in-vitro C/C=N/Nc1ccccc1 4758209 KURBTRNHGDQKOS-XNWCZRBMSA-N 134.182 2.104 30 40 AEEB N#Cc1ccc(NCC2CC2)cc1 19867456 JIJRTGAJBVRNBE-UHFFFAOYSA-N 172.231 2.380 30 40 AEEB in-vitro O=C1CCC(Cc2ccccc2)=C1O 26896861 QDZZKNIAXGCWQL-UHFFFAOYSA-N 188.226 2.404 30 40 AEEB C#Cc1ccc(F)cc1C 62605336 MXKWREICHVGKFW-UHFFFAOYSA-N 134.153 2.115 30 40 AEEB C=CCn1cc(CO)c2ccccc21 8701665 WTGMIQRYKGKJOH-UHFFFAOYSA-N 187.242 2.320 30 40 AEEB Cc1cccc(C)c1CC=O 43502252 VUEHAUDFVQWQKM-UHFFFAOYSA-N 148.205 2.045 30 40 AEEB C[C@@H]1C[C@@H]2C[C@@H]1[C@H](C#N)[C@@H]2C 100240170 MKFSLBADTQAFOB-GRDBIXFFSA-N 149.237 2.438 30 40 AEEB C[C@@H]1O[C@H]1[C@]1(C)CC[C@@]2(C)O[C@@H]2C1 104372227 VLFJPNTWKSJSRR-VPJKUYQRSA-N 182.263 2.121 30 40 AEEB COc1ccc2c(c1)[C@H]1O[C@H]1CC2 16083197 RUCLYSUECJYTCJ-WDEREUQCSA-N 176.215 2.081 30 40 AEEB N#Cc1ccc(-c2ccc(N)nc2)cc1 16946510 PKZQNCDYDLFBAI-UHFFFAOYSA-N 195.225 2.202 30 40 AEEB C#CC[C@@](C)(O)c1cc(F)ccc1F 575447611 IIZKGGDUERZDPZ-LLVKDONJSA-N 196.196 2.196 30 40 AEEB C=CC[C@H](C(C)=O)C(=O)OC(C)(C)C 5712523 XGQSMBFONVGVFW-SECBINFHSA-N 198.262 2.109 30 40 AEEB C=C(c1ccccc1)[C@H](C)N 13521796 OBLZZRPUYFEAEG-VIFPVBQESA-N 147.221 2.047 30 40 AEEB N#Cc1nc(C2CC2)n2ccccc12 20222701 QZRBZCHHZLPAQH-UHFFFAOYSA-N 183.214 2.083 30 40 AEEB CCOc1ccc(/C(C)=N/O)cc1F 30823054 LXPCPKVNPQKPJG-KPKJPENVSA-N 197.209 2.423 30 40 AEEB N#Cc1cccc(OCC2CCC2)n1 47478158 XFLBRCVCLCEOIX-UHFFFAOYSA-N 188.230 2.132 30 40 AEEB N#C[C@H](F)C(=O)c1ccc(Cl)cc1 63110806 AVPWUNCRHYBKEC-QMMMGPOBSA-N 197.596 2.384 30 40 AEEB Cc1cccnc1C(C)(C)C#N 71256050 BMASFBYWQWVLLQ-UHFFFAOYSA-N 160.220 2.191 30 40 AEEB Cc1cc2nc(CC#N)n(C)c2cc1C 76561684 HOBNSNPDLJZGFS-UHFFFAOYSA-N 199.257 2.256 30 40 AEEB CCCCCC/C=N\O 100165440 BNYNJIKGRPHFAM-FPLPWBNLSA-N 129.203 2.417 30 40 AEEB C=CC(C#N)(C=C)C=C 1767718 CWZXEAWRRYAVQJ-UHFFFAOYSA-N 119.167 2.054 30 40 AEEB Cc1cc(F)cc(C#N)c1 2243216 GKUQCZSZQBEHCP-UHFFFAOYSA-N 135.141 2.006 30 40 AEEB in-vitro Cc1ccc(/N=N/C(C#N)C#N)cc1 100373145 PVMNLJXFLNGWDN-BUHFOSPRSA-N 184.202 2.494 30 40 AEEB Cc1ccc(/N=C2/C=CC(=O)O2)cc1 100487198 GBAKEEOVDSMQQB-BENRWUELSA-N 187.198 2.138 30 40 AEEB C(CCC[C@H]1CO1)CC[C@H]1CO1 1669435 CFHWRTNORXTUDE-UWVGGRQHSA-N 170.252 2.125 30 40 AEEB C[C@@H]1CCc2nc(CC#N)sc2C1 19441283 QKBRRZWOBDCNPT-SSDOTTSWSA-N 192.287 2.334 30 40 AEEB in-vitro CC(C)OCc1ccccc1C#N 19805001 PSOOOXPWTCVNIT-UHFFFAOYSA-N 175.231 2.483 30 40 AEEB in-vitro C=CCOc1ccc(F)cc1C=O 37234901 LUGDHVFFUCSIEV-UHFFFAOYSA-N 180.178 2.203 30 40 AEEB Cc1ncn(CCCCC#N)c1C 51927008 IBWOQQSLJWWDML-UHFFFAOYSA-N 177.251 2.194 30 40 AEEB CC1(C)[C@H]2CC[C@@]1(C)C(=N\O)/C2=N/O 100956423 JCFJSQZXNOMXCP-PHNQJENXSA-N 196.250 2.103 30 40 AEEB CCCn1c(C)ccc1C#N 223745685 XTDDSXRJZRTEHH-UHFFFAOYSA-N 148.209 2.078 30 40 AEEB C/C(=N\O)c1ccc(F)cc1 12410353 YPFOSEYKSLTSSF-UXBLZVDNSA-N 153.156 2.024 30 40 AEEB Fc1ccc(NCCS)cc1 12410395 XDVPEFZFQHGYDA-UHFFFAOYSA-N 171.240 2.167 30 40 AEEB C=CCc1cccc2c1NCC2 34728445 ADQLKFSZGNOWLB-UHFFFAOYSA-N 159.232 2.383 30 40 AEEB Cc1cc(C)c(C)c(OC[C@@H]2CO2)c1 34937971 DRVTXNUQHOXWCA-NSHDSACASA-N 192.258 2.389 30 40 AEEB Cc1ccc(C(=O)[C@@H](F)C#N)cc1 63110811 LFNUWMRSQGUFOL-VIFPVBQESA-N 177.178 2.039 30 40 AEEB CCc1ccc(C#CC[C@H](C)O)cc1 95632189 VHKMKRKJZVHYOW-NSHDSACASA-N 188.270 2.371 30 40 AEEB C/C(O)=C\C(=O)c1ccccc1 5159235 DLVGHEXDQPIBDF-BQYQJAHWSA-N 162.188 2.331 30 40 AEEB C[C@@H](C=O)C1CCCC1 59370760 QQOCJHKBZXOCAA-ZETCQYMHSA-N 126.199 2.012 30 40 AEEB in-vitro C=C(c1ccccc1)[C@H]1CCCN1 72207986 BZANMGAVELPDQG-GFCCVEGCSA-N 173.259 2.452 30 40 AEEB C=Cc1cccc(/C=N/O)c1 83301984 DIHJZLCCPDZBAK-JXMROGBWSA-N 147.177 2.138 30 40 AEEB CCCC[C@H](C=O)CCOC 575421914 CYVUESCECZIPJY-VIFPVBQESA-N 158.241 2.028 30 40 AEEB Cc1ccc([N+](=O)[O-])c(C)c1C#N 1676671 KYUUFJVTIQMYLH-UHFFFAOYSA-N 176.175 2.083 30 40 AEEB COc1cccc([C@H]2C[C@@H]2C#N)c1 41198614 OOYPTIAPNYAVSK-MWLCHTKSSA-N 173.215 2.322 30 40 AEEB C#CCC[C@H](O)Cc1ccc(F)cc1 82497442 APHHLIXZRRWMPT-LBPRGKRZSA-N 192.233 2.143 30 40 AEEB COc1ccccc1-n1cccc1C#N 223735339 STXBBAPTADDOAA-UHFFFAOYSA-N 198.225 2.358 30 40 AEEB CC(=O)CC(=O)/C=C/c1cccs1 5500606 PVDMPXHHTNQTRX-SNAWJCMRSA-N 194.255 2.310 30 40 AEEB COc1cccc2c(C#N)c[nH]c12 82587715 BYAXAJXDIMMKGX-UHFFFAOYSA-N 172.187 2.048 30 40 AEEB in-vitro CC1=Cc2ccc(C)cc2C(=O)C1=O 1593856 SJOKRUOFICLCJY-UHFFFAOYSA-N 186.210 2.164 30 40 AEEB C#C[C@](C)(O)CC1CCCCC1 1690229 RRNGHMGNTNAULY-NSHDSACASA-N 166.264 2.341 30 40 AEEB CC#CC#C/C=C1/C=C[C@@]2(CC=CO2)O1 5574959 IBELVOGDVQQPMZ-FFXRNRBCSA-N 198.221 2.114 30 40 AEEB O/N=C(/c1ccccc1)C(F)(F)F 33846629 TUKWYJVGKNCDJJ-GHXNOFRVSA-N 189.136 2.427 30 40 AEEB CC1CCC(C=O)CC1 34165263 XZUAUDZGDPLDLH-UHFFFAOYSA-N 126.199 2.012 30 40 AEEB in-vitro COC1(C#N)C2CC3CC(C2)CC1C3 85091112 IEUAPVKOKXIALJ-UHFFFAOYSA-N 191.274 2.351 30 40 AEEB C=C1C[C@@H]2CC[C@H]1C2 1578861 AJQVASAUQUTVJK-YUMQZZPRSA-N 108.184 2.363 30 40 AEEB CN(C)/C=N/c1cccc2cnccc12 1640663 YPZWGHLZEZRUQC-NTEUORMPSA-N 199.257 2.456 30 40 AEEB Cc1ccc([C@@]2(C)CO2)cc1 19729120 LCEIWCJSIRHMNY-SNVBAGLBSA-N 148.205 2.240 30 40 AEEB N#Cc1ccc(Cl)cc1C=O 59736535 BYJXTELCSQYYOA-UHFFFAOYSA-N 165.579 2.024 30 40 AEEB in-vitro Cc1ccc(C#CCCCO)cc1C 95633625 UHBIVXQLIBJGHN-UHFFFAOYSA-N 188.270 2.427 30 40 AEEB C=CC[C@@H](C(C)=O)C(=O)OC(C)(C)C 1613678 XGQSMBFONVGVFW-VIFPVBQESA-N 198.262 2.109 30 40 AEEB C#CCOc1ccccc1Cl 32150264 CPJYMVHZHGCWOU-UHFFFAOYSA-N 166.607 2.352 30 40 AEEB in-vitro C=CCc1cc(C)cc(F)c1N 199747000 MPRTZNQMSRLOGJ-UHFFFAOYSA-N 165.211 2.445 30 40 AEEB C=C(C)[C@@H]1CC[C@@]2(C)N[C@H]2C1 256067421 VZDOAGOKIUOLFX-KXUCPTDWSA-N 151.253 2.093 30 40 AEEB C=C(CC)c1ncccc1N 642882648 YPJHHARVSBTVOC-UHFFFAOYSA-N 148.209 2.087 30 40 AEEB N#CCCC(=O)c1ccccc1F 2378525 GGERJUSCKQINCU-UHFFFAOYSA-N 177.178 2.312 30 40 AEEB Cc1cccc2c(C#N)ccnc12 39140307 RWKPUGCUZJVFOJ-UHFFFAOYSA-N 168.199 2.415 30 40 AEEB C=CCCC[C@@H](C)C(=O)O 39402322 IVIKGKAWCGPRBQ-SSDOTTSWSA-N 142.198 2.063 30 40 AEEB CCCC1(C=O)CC(C)C1 96509262 LJVDEKCFLLTHJK-UHFFFAOYSA-N 140.226 2.402 30 40 AEEB CC(C)/N=C/C[C@](C)(O)C(F)(F)F 33369425 DZFMFTPFIJTRNH-FWVBMKIOSA-N 197.200 2.169 30 40 AEEB C[C@@H]1[C@@H]2CC[C@]1(C)[C@H](C=O)C2 104125694 XAYRCYGJLPOQRM-IMSYWVGJSA-N 152.237 2.258 30 40 AEEB N#Cc1ccc(F)c(Cl)c1F 16158182 GPMCRPWQJBLUIO-UHFFFAOYSA-N 173.549 2.490 30 40 AEEB in-vitro C=CCNCc1cccc(F)c1 19875729 YCSVRIREXKOTFP-UHFFFAOYSA-N 165.211 2.101 30 40 AEEB O=CC1[C@@H]2CCCCC[C@@H]12 24461192 WOLBYPMSYLMDRP-HTQZYQBOSA-N 138.210 2.012 30 40 AEEB C=CCOc1ccccc1/C=N/O 100437232 PCWLXHIQGXUSCE-DHZHZOJOSA-N 177.203 2.060 30 40 AEEB N#Cc1ccc(C#N)c(C(F)(F)F)c1 2540253 DUUMYHFOWOROMS-UHFFFAOYSA-N 196.131 2.449 30 40 AEEB CC(/C=C\c1ccc(O)cc1)=N/O 17303288 AOIRAUWUJSIHDZ-VZPXGZCJSA-N 177.203 2.256 30 40 AEEB N#Cc1cnc2ccc(F)cc2c1 83271867 LXKNSJNSRKFPDH-UHFFFAOYSA-N 172.162 2.246 30 40 AEEB c1ccc2c(c1)CC[C@H]1O[C@@H]21 1694736 ZWBOIOUXXAJRAU-ZJUUUORDSA-N 146.189 2.073 30 40 AEEB C#Cc1ccc(C)cc1C 58626240 GMODJHLJRNXLMC-UHFFFAOYSA-N 130.190 2.285 30 40 AEEB CC(/C=C\c1ccc(O)cc1)=N\O 101376827 AOIRAUWUJSIHDZ-IVAFBWBGSA-N 177.203 2.256 30 40 AEEB O/N=C1/CCC[C@@H]2CCC[C@@H]12 104084062 QNDSJLBANFUPIE-UFPBWDQISA-N 153.225 2.417 30 40 AEEB N#CCc1coc(-c2cccs2)n1 15589950 PKGUQPODFNOKNG-UHFFFAOYSA-N 190.227 2.469 30 40 AEEB N#CCc1ccc(C(=O)C2CC2)cc1 26893385 ZYNFLGUZGVTJOQ-UHFFFAOYSA-N 185.226 2.345 30 40 AEEB N#Cc1cc(-c2ccc(F)cc2)on1 32008010 APFYFYNYGDAXFM-UHFFFAOYSA-N 188.161 2.352 30 40 AEEB Cc1nc(NC(C)(C)C)ccc1C#N 72225006 NMEPKTGNTZXGTL-UHFFFAOYSA-N 189.262 2.472 30 40 AEEB N#C[C@@H]1CSc2ccccc21 75545005 FVYAQOABCMAHIE-SSDOTTSWSA-N 161.229 2.399 30 40 AEEB C[C@H](OCc1ccccc1F)[C@@H]1CO1 256054126 VAAGSCPLYARTSW-KWQFWETISA-N 196.221 2.130 30 40 AEEB C=C(C)[C@H]1CC[C@H](C)C[C@H]1O 3860537 ZYTMANIQRDEHIO-IVZWLZJFSA-N 154.253 2.360 30 40 AEEB in-man C=CCOc1ccc(OC)cc1C=O 5916245 JHQWWAJKFXDKCN-UHFFFAOYSA-N 192.214 2.073 30 40 AEEB C=CCN(CC=C)CCCCCCN 20071237 IMJWORTWCRQFAE-UHFFFAOYSA-N 196.338 2.180 30 40 AEEB [N-]=[N+]=Nc1ccc(C=O)cc1 31331624 SDJOUGYEUFYPLL-UHFFFAOYSA-N 147.137 2.441 30 40 AEEB in-vitro CCc1c(N)cc(C#N)n1[C@H](C)CC 225852424 YGFNLKKTRRNRMM-MRVPVSSYSA-N 191.278 2.475 30 40 AEEB Cc1ccc(/N=C2/CCCN2)cc1 12409080 UOZLVCYDFBDVPF-UHFFFAOYSA-N 174.247 2.408 30 40 AEEB COc1ccc(CC/C(C)=N/O)cc1 19517558 GBYOVSQIHCOUBT-FMIVXFBMSA-N 193.246 2.478 30 40 AEEB in-vitro C[C@H](NCCC#N)c1ccccc1 19736896 DNHYDVVIQFEOGM-JTQLQIEISA-N 174.247 2.251 30 40 AEEB C=CCc1ccc(C(=O)OCC)o1 34552292 UOJDPLDLGUICBU-UHFFFAOYSA-N 180.203 2.185 30 40 AEEB C=C1C[C@H]2CC(=O)C[C@H](C1)C2 1045400 YEYBYPNZUQHDMO-RKDXNWHRSA-N 150.221 2.322 30 40 AEEB CCC1(CC)C[C@H]1C#N 1598146 WTVYWLHLDKSBFG-ZETCQYMHSA-N 123.199 2.336 30 40 AEEB CC(=O)[C@H](C#N)c1ccc(C)cc1 22126401 QWWANUDFLOXOCB-NSHDSACASA-N 173.215 2.191 30 40 AEEB in-vitro CCO/C=C/C(=O)c1cccs1 82556774 NTCSVLDDFOBVSC-AATRIKPKSA-N 182.244 2.481 30 40 AEEB CCc1cc(C#N)cc(C)c1N 96028858 OXZGIOUSFGKIFM-UHFFFAOYSA-N 160.220 2.011 30 40 AEEB CCCCCCC[C@H](N)CC(=O)O 100549848 SSKFRIVYCVHCQK-VIFPVBQESA-N 187.283 2.149 30 40 AEEB in-vitro Cc1ccsc1C(=O)/C=C/N(C)C 1384209 KFPADGKZEMJAKN-GQCTYLIASA-N 195.287 2.315 30 40 AEEB N#C[C@@H]1C[C@@]12CCc1ccccc1C2=O 1385266 XEDVFXTYJHJFQF-GWCFXTLKSA-N 197.237 2.345 30 40 AEEB N#C[C@@H](C(=O)C1CC1)c1ccccc1 36930352 GCPGTXSZKXJMSM-LLVKDONJSA-N 185.226 2.273 30 40 AEEB N#Cc1cc2c(s1)CCCC2 62351281 IOQNRXMIUGPZRP-UHFFFAOYSA-N 163.245 2.499 30 40 AEEB CCCCO/C=C\C(=O)C(F)(F)F 77051475 JMCLSTURONLRIB-XQRVVYSFSA-N 196.168 2.448 30 40 AEEB CCCN1c2ccccc2C[C@H]1C=O 217552875 SMRPRMBPNUAZGI-NSHDSACASA-N 189.258 2.027 30 40 AEEB C#Cc1ccc2ccccc2n1 1490816 KLJNCYLWOJPRSX-UHFFFAOYSA-N 153.184 2.216 30 40 AEEB C=CCN(CC=C)C[C@H](N)[C@@H](C)CC 20071265 URHPXJCBQKMYLA-RYUDHWBXSA-N 196.338 2.034 30 40 AEEB COc1ccccc1C(C)(C)C#N 37934408 IKGVYAGZJIQWFU-UHFFFAOYSA-N 175.231 2.496 30 40 AEEB in-vitro N#Cc1nnc(-c2ccccc2)s1 39240464 BZAZAADJISYHGV-UHFFFAOYSA-N 187.227 2.077 30 40 AEEB in-vitro C/C(Cc1ccccc1)=N/O 95932878 AUYFJUMCPAMOKN-NTMALXAHSA-N 149.193 2.079 30 40 AEEB Cc1ccc(NC(=O)ON(C)C)cc1 1736532 VDOLTOLVYLQTJS-UHFFFAOYSA-N 194.234 2.020 30 40 AEEB CCCCNCc1cccc(C#N)c1 5973582 NRMAIIDKOGFGEJ-UHFFFAOYSA-N 188.274 2.448 30 40 AEEB CC(C)(C)c1cnc(CC#N)o1 40543105 FZCCKCMERXVOKG-UHFFFAOYSA-N 164.208 2.038 30 40 AEEB CC[C@H]1CCC[C@@H](C=O)C1 70566411 QQEDUHVMCXRENM-DTWKUNHWSA-N 140.226 2.402 30 40 AEEB in-vitro C=CCCC(C)(C)C(=O)OC 231494152 VVHVPYPQVAXHFP-UHFFFAOYSA-N 156.225 2.152 30 40 AEEB C[C@@H](OCc1ccc(F)cc1)[C@@H]1CO1 256049886 BWTDJRNIUOMWNE-KCJUWKMLSA-N 196.221 2.130 30 40 AEEB Cc1ccc(CC#N)c(C)c1 2528058 OOWISQLTVOZJJI-UHFFFAOYSA-N 145.205 2.370 30 40 AEEB in-vitro C=CCOC(=O)COC1CCCCC1 2575085 MBUYSYKXSMTIPP-UHFFFAOYSA-N 198.262 2.065 30 40 AEEB in-vitro CCc1ccccc1OCC#N 11834399 QHIPKVPSPJXPFG-UHFFFAOYSA-N 161.204 2.151 30 40 AEEB CC(=O)/C=C\c1cccs1 12370860 CIMALVIHZVKKPE-PLNGDYQASA-N 152.218 2.350 30 40 AEEB CC(C)c1cc(CS)on1 35655643 APZMDJXRIYFLHY-UHFFFAOYSA-N 157.238 2.228 30 40 AEEB C[C@]12CO[C@]3(C#N)C[C@@H]1CC[C@@]23C 100247342 XBMWCUVXCWPUQN-NAKRPEOUSA-N 177.247 2.105 30 40 AEEB C[C@@]1(C(=O)/C=C/c2ccccc2)CO1 163734 DTWKLMCZLIBJAN-GUOLPTJISA-N 188.226 2.058 30 40 AEEB biogenic C[C@H](C=O)CCc1ccccc1 1849636 RLFLIPVJQTWXKR-JTQLQIEISA-N 162.232 2.454 30 40 AEEB endogenous,in-man CCCC(C#N)(CCC)C(=O)OC 49715741 MFPLOZTTYKIUQU-UHFFFAOYSA-N 183.251 2.270 30 40 AEEB Cc1ccc(F)c(OCC#N)c1 78946275 PYIPJEKKMVNDID-UHFFFAOYSA-N 165.167 2.037 30 40 AEEB N#C[C@H]1C[C@@H]2C=C[C@@H]1CC2 104362716 WFLYMJQGWKVLTO-IWSPIJDZSA-N 133.194 2.112 30 40 AEEB C#C[C@](C)(O)c1ccc(Cl)cc1 1596796 WSXYENQOYIPGFY-JTQLQIEISA-N 180.634 2.181 30 40 AEEB C=CCN(CC=C)C(=O)OC(C)C 1678733 FHODYUORLQTEQW-UHFFFAOYSA-N 183.251 2.205 30 40 AEEB CC(=O)O[C@@]1(C#N)CC[C@H]2CC[C@@H]1C2 4775325 WJESTEMTEBGBEU-GMTAPVOTSA-N 193.246 2.022 30 40 AEEB C=C/C(C)=C\C[C@@H](O)C(=C)C 5158315 TYDDWHVJHGIJCW-ABRRARGCSA-N 152.237 2.446 30 40 AEEB C#CN(C)[C@@H](C)Cc1ccccc1 21986212 GOTRVIQHXVNWRX-NSHDSACASA-N 173.259 2.140 30 40 AEEB C[C@H]1O[C@@H]1c1ccc(F)cc1 22221137 CAZZJCNYSROITF-MUWHJKNJSA-N 152.168 2.286 30 40 AEEB in-vitro CN(C)/C=C/C1=CC(=O)CC(C)(C)C1 52508076 CAVLQMAASSCIQS-AATRIKPKSA-N 193.290 2.377 30 40 AEEB O/N=C1/CC[C@@H]2CCCC[C@@H]12 100222738 XVCRTDFJYAUMOC-UFPBWDQISA-N 153.225 2.417 30 40 AEEB COc1cccc2c1CC[C@@H]1O[C@@H]21 100234937 KTKWXFIECUNEJY-QWRGUYRKSA-N 176.215 2.081 30 40 AEEB C[C@]12CO[C@]3(C#N)C[C@@H]1CC[C@]23C 100247339 XBMWCUVXCWPUQN-MMWGEVLESA-N 177.247 2.105 30 40 AEEB C=C(C)[C@H]1CC(=O)C(C)=C(O)C1 100781732 XPEAPCMHDFIXFL-MRVPVSSYSA-N 166.220 2.374 30 40 AEEB endogenous,in-man C#Cc1cc(C)c(C(F)(F)F)cn1 96509854 MVMWLKDFFOCPJA-UHFFFAOYSA-N 185.148 2.390 30 40 AEEB CCCCCC(=O)/C=C/C(=O)OCC 138037314 QYODZBWNXBBERT-CMDGGOBGSA-N 198.262 2.255 30 40 AEEB N#CCc1nsc2ccccc12 339021 ABFZQFLAPMDSLN-UHFFFAOYSA-N 174.228 2.362 30 40 AEEB CCN(CC)c1ccc(/C=N/O)cc1 15985731 DHNWBEYWLRLFHM-FMIVXFBMSA-N 192.262 2.341 30 40 AEEB in-vitro Cc1cccc(-c2noc(CC#N)n2)c1 22151339 FOQISEUALRZOFN-UHFFFAOYSA-N 199.213 2.111 30 40 AEEB CC(C)c1nc(CC#N)cs1 36379831 WSXLBWKWELAHJD-UHFFFAOYSA-N 166.249 2.333 30 40 AEEB Fc1cc(F)cc(CCS)c1 58518627 STLJNJLTZQBJJF-UHFFFAOYSA-N 174.215 2.437 30 40 AEEB C=C(C)/C=C\C 83333146 RCJMVGJKROQDCB-PLNGDYQASA-N 82.146 2.139 30 40 AEEB C1CC[C@@]23CCC[C@@]2(C1)O3 100215997 ZZKRNOXWEJZPPC-RKDXNWHRSA-N 138.210 2.252 30 40 AEEB C[C@H]1CCCC/C1=N/N(C)C 104246750 KOJISORPGDYQQL-HHHOFRBGSA-N 154.257 2.114 30 40 AEEB CCc1ccc(-n2cnc(C#N)c2)cc1 217746381 BAZHNCBRTXSQAS-UHFFFAOYSA-N 197.241 2.306 30 40 AEEB c1ccc2c(c1)CCC[C@H]1O[C@@H]21 16083212 OHWMCUHFWPORRH-MNOVXSKESA-N 160.216 2.463 30 40 AEEB CCS/C(N)=N\c1ccccc1 6001367 LAXNJIWNBHHMDO-UHFFFAOYSA-N 180.276 2.386 30 40 AEEB in-vivo Cc1ccc2[nH]cc(/C=N/O)c2c1 83327262 QOWLPBCZFZKRJO-WUXMJOGZSA-N 174.203 2.284 30 40 AEEB C=C[C@]1(c2ccccc2)COC(=O)O1 114959089 SIAFVTNLYHWYRG-LLVKDONJSA-N 190.198 2.235 30 40 AEEB CC[C@@](C)(O)C#C[Si](C)(C)C 196076151 KXYPNINOOGTQST-SECBINFHSA-N 170.328 2.028 30 40 AEEB Cc1ccc(C[C@@H](C)C=O)cc1 1589916 SGVBCLGVIOFAFT-SNVBAGLBSA-N 162.232 2.373 30 40 AEEB endogenous,in-man CCOC(=O)[C@](C)(C#N)[C@H](C)CC 1716675 GSTHXUCQJDDEPI-PSASIEDQSA-N 183.251 2.125 30 40 AEEB C#C[C@H](C)OC(=O)Nc1ccccc1 6425518 YWDLXXIEHANDLB-VIFPVBQESA-N 189.214 2.257 30 40 AEEB Cc1c(F)cc(F)c(C#N)c1C 75629622 PMTTWIIRNQMDHA-UHFFFAOYSA-N 167.158 2.453 30 40 AEEB C#C[C@@H](N)c1ccc2ccccc2c1 83946823 GBSWUFWUETVZSK-CYBMUJFWSA-N 181.238 2.473 30 40 AEEB CCOc1cc(Cl)cc(C#N)c1O 225289869 KYVINDOHKXFPEA-UHFFFAOYSA-N 197.621 2.316 30 40 AEEB C=CCn1c(C=O)ccc1CC 226022293 PVOHXQZDTMKMEV-UHFFFAOYSA-N 163.220 2.049 30 40 AEEB Cc1cc(C#N)c(F)cc1F 19616036 QUUFHRSTBTZWMA-UHFFFAOYSA-N 153.131 2.145 30 40 AEEB in-vitro C#Cc1cccc(SC)c1 39017233 GIRFUCHVWOPTDM-UHFFFAOYSA-N 148.230 2.390 30 40 AEEB in-vitro CC(=O)[C@@H](C#N)c1cccc(C)c1 49805091 VTMXXWNCTGJYOY-LLVKDONJSA-N 173.215 2.191 30 40 AEEB in-vitro CCCN1C[C@H](C=O)c2ccccc21 217553154 BBUCZGDUXPORHM-SNVBAGLBSA-N 189.258 2.199 30 40 AEEB C=CCCC1(C)O[C@H](C)[C@@H](C)O1 1689298 BRZKFEPGAXPFFG-RKDXNWHRSA-N 170.252 2.493 30 40 AEEB C=C(Cl)C(F)(F)F 2572166 OQISUJXQFPPARX-UHFFFAOYSA-N 130.496 2.301 30 40 AEEB in-vitro Fc1cccc(/N=C2\CCCN2)c1 2649281 CNURSGCQSGRWSG-UHFFFAOYSA-N 178.210 2.239 30 40 AEEB C=C1CCC[C@@H]2O[C@H](OC)CC[C@H]12 5808650 GGLLEFPUPGJBBI-VWYCJHECSA-N 182.263 2.494 30 40 AEEB C#CCOC(=O)Nc1ccc(F)cc1 16740617 SCDURJIIXBUJPG-UHFFFAOYSA-N 193.177 2.007 30 40 AEEB C=C(C)C(=O)Nc1ccc(OC)cc1 1387654 KKRGQTZHFWTGRJ-UHFFFAOYSA-N 191.230 2.210 30 40 AEEB in-vitro O/N=C/c1ccc(F)cc1Cl 2528594 NUGXRILUPQIOBK-ONNFQVAWSA-N 173.574 2.287 30 40 AEEB C1CCCC2(CC1)CO2 12505256 DULNQKPEYCYFFO-UHFFFAOYSA-N 126.199 2.110 30 40 AEEB in-vitro N#CCc1cc(-c2cccs2)on1 36657686 ZYFURVGISHFMFI-UHFFFAOYSA-N 190.227 2.469 30 40 AEEB C=CCOCC(=C)Br 66322863 LDROOXDVSHSEIB-UHFFFAOYSA-N 177.041 2.098 30 40 AEEB N#Cc1c(Cl)ncc2c1CCCC2 75581094 GAGUCFBMIWSBNQ-UHFFFAOYSA-N 192.649 2.485 30 40 AEEB in-vitro CCOP(=O)(OCC)/C(C)=N/O 17430602 RCXXELSBQJKDTQ-VOTSOKGWSA-N 195.155 2.060 30 40 AEEB CN(CCCC#N)Cc1ccccc1 19517784 PFJZKEXLJVDQOP-UHFFFAOYSA-N 188.274 2.422 30 40 AEEB in-vitro N#Cc1ccc2c(c1)CCC2 40448257 LJOVFJHPHSEXLW-UHFFFAOYSA-N 143.189 2.047 30 40 AEEB in-vitro COCCc1ccc(C#N)n1C(C)C 226030658 YLPUMMVLODHPHQ-UHFFFAOYSA-N 192.262 2.130 30 40 AEEB N#Cc1nc2cc[nH]c2cc1Cl 953069925 QINKEFKPELKKOS-UHFFFAOYSA-N 177.594 2.088 30 40 AEEB CC(=O)/C=C(/C)Nc1cccc(O)c1 3075792 XHLASXCUFACIRT-VURMDHGXSA-N 191.230 2.297 30 40 AEEB C[C@@H](S)c1ccc2c(c1)OCCO2 20476590 UXWGNDLWYNAJCT-SSDOTTSWSA-N 196.271 2.449 30 40 AEEB Cc1cc(F)cc(C#CC(C)(C)O)c1 95632242 BGYJMFMFSSZGAW-UHFFFAOYSA-N 192.233 2.257 30 40 AEEB CCn1nccc1C#C[Si](C)(C)C 216571873 ROSXQJBDPQJESX-UHFFFAOYSA-N 192.338 2.132 30 40 AEEB in-vitro N#Cc1ccc(-c2ccncn2)cc1 1437388 IMYDLNZNWSZZKO-UHFFFAOYSA-N 181.198 2.015 30 40 AEEB C=CC/C(=C\c1ccco1)C(=O)O 5046600 FZQNMXLYXKPLDE-BQYQJAHWSA-N 178.187 2.324 30 40 AEEB CC[C@@H](C)Nc1ccc(N)cc1C#N 41020276 ITCKRVPBAJGKCR-MRVPVSSYSA-N 189.262 2.351 30 40 AEEB CC(C)(C#N)c1ccc(C=O)cc1 95627271 UNFSWHAXPWPHPR-UHFFFAOYSA-N 173.215 2.300 30 40 AEEB C=CC[C@H]1CC[C@@H]2C[C@@H]2C1=O 218806236 WFXCBKKFQAXQFB-YIZRAAEISA-N 150.221 2.178 30 40 AEEB C[C@@H]1C[C@@H](C)N(C[C@@H]2CO2)C(C)(C)C1 1683859 JCYSWPYWUBPCJJ-GMTAPVOTSA-N 197.322 2.284 30 40 AEEB ON=C1CCCc2sccc21 242539024 JMHKHQOLEYGCNT-UHFFFAOYSA-N 167.233 2.263 30 40 AEEB C=C(C)C(=O)OCCSC(C)C 33609474 NWGMUEAVJOBSEB-UHFFFAOYSA-N 188.292 2.247 30 40 AEEB CCN(CC)c1ccc(CC=O)cc1 75420942 OHSFWCKXCJCPIV-UHFFFAOYSA-N 191.274 2.274 30 40 AEEB N#CC1(c2cc(Cl)ccn2)CC1 95094271 RWYKASQFISRYCV-UHFFFAOYSA-N 178.622 2.290 30 40 AEEB Cc1ccc([C@H](C)OC[C@@H]2CO2)cc1 95096332 QRKHBQBDKLPLFS-CMPLNLGQSA-N 192.258 2.471 30 40 AEEB CCCCCC#CC#CCCC(=O)O 2541498 OFGJNRXCKRRARM-UHFFFAOYSA-N 192.258 2.438 30 40 AEEB CC(C)C(C)(C)S 5138257 CRJLQECEGNIMNG-UHFFFAOYSA-N 118.245 2.351 30 40 AEEB in-vitro C#C[C@H](O)c1ccc(Cl)cc1 21998419 LPJLPGPHEDSJHU-VIFPVBQESA-N 166.607 2.007 30 40 AEEB N#Cc1ccnc(-c2cccnc2)c1 47212672 WXYQZMFCIXKNFT-UHFFFAOYSA-N 181.198 2.015 30 40 AEEB in-vitro N#Cc1cc(O)cc2ccccc12 71256812 HKOGGJDYHCNTIY-UHFFFAOYSA-N 169.183 2.417 30 40 AEEB Cc1ccc(Cl)cc1C#C[C@@H](C)O 95631732 KAMHZXGLAYGUFL-SECBINFHSA-N 194.661 2.381 30 40 AEEB N#Cc1cc(C2CC2)n2c1CCC2 218297378 OYIZIOWEKJXSRP-UHFFFAOYSA-N 172.231 2.183 30 40 AEEB CCCc1c(N)cc(C#N)n1CCC 225851399 JNRWNFIOKHBGIG-UHFFFAOYSA-N 191.278 2.304 30 40 AEEB C=C(C)[C@@H]1CC(=O)[C@@H](C)[C@@H](C#N)C1 4086691 VRUMBVSOGMYXKH-LPEHRKFASA-N 177.247 2.317 30 40 AEEB CC1(C)[C@@H](C#N)CC[C@]1(C)C(=O)O 11804077 MPVYPDDIWQUOEU-GMSGAONNSA-N 181.235 2.037 30 40 AEEB CN(CCC#N)Cc1ccc(F)cc1 12553141 ZOXBGACWDPYHFH-UHFFFAOYSA-N 192.237 2.171 30 40 AEEB O=CCC[C@H]1C[C@H]2CC[C@H]1C2 100485060 NWPURTQHDQJYPZ-UTLUCORTSA-N 152.237 2.402 30 40 AEEB in-vitro S[C@H]1C[C@H]2CC[C@H]1C2 123571573 IOPZYMJYUACERA-ACZMJKKPSA-N 128.240 2.105 30 40 AEEB O=C[C@H]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1 250534048 WIAAKUABMFXNEH-QXMMEXTASA-N 164.248 2.258 30 40 AEEB CC(C)(/C=N/O)[N+]1(C)CCCCCC1 5379370 LZOQLGFOCHJBDK-ZRDIBKRKSA-O 199.318 2.246 30 40 AEEB CC(=O)/C=C(\C)NCc1ccccc1 5516729 SQEZUXJOCKMERB-CSKARUKUSA-N 189.258 2.269 30 40 AEEB C=C(C)[C@H]1CC[C@@H](C)C[C@@H]1O 12153979 ZYTMANIQRDEHIO-BBBLOLIVSA-N 154.253 2.360 30 40 AEEB endogenous,in-man C[C@]12CC[C@H](CC#N)[C@@]1(C)CC(=O)O2 217634290 KLBKMHMYFNSUAK-IEBDPFPHSA-N 193.246 2.022 30 40 AEEB O=CCC1CC2(C1)CC(F)(F)C2 306931675 CPXJVMMBTCPYMV-UHFFFAOYSA-N 174.190 2.401 30 40 AEEB C=CCc1ccc(C#N)cc1 2245334 ULDJSHVPTSCBDW-UHFFFAOYSA-N 143.189 2.287 30 40 AEEB CCCC(=O)C1=CC=CC1 5819580 QXMVMBUJYKENTH-UHFFFAOYSA-N 136.194 2.242 30 40 AEEB in-vitro CC(C)=NOC(=O)NC1CCCCC1 6562786 FTSUTUZEAZZXKI-UHFFFAOYSA-N 198.266 2.441 30 40 AEEB C[C@@H](c1ccccc1)[C@H]1CO1 17788266 RFZVYPYZFJZRQK-WCBMZHEXSA-N 148.205 2.189 30 40 AEEB in-vitro OCCC#Cc1ccc(Cl)cc1 37653955 WNGPMJTUAQQXKH-UHFFFAOYSA-N 180.634 2.074 30 40 AEEB C[C@@H](C=O)c1cccc(F)c1 39088472 FIUARSABTSBIGQ-ZETCQYMHSA-N 152.168 2.128 30 40 AEEB CC(C)(C)N/C=C1/CCCCC1=O 4262723 VNVVHTSNHZGQFL-HJWRWDBZSA-N 181.279 2.402 30 40 AEEB CC(=O)O[C@]1(C#N)CC[C@H]2CC[C@@H]1C2 4775324 WJESTEMTEBGBEU-MXWKQRLJSA-N 193.246 2.022 30 40 AEEB C#CCCC(=O)c1ccccc1 36988221 FATLFAJLNPTNIM-UHFFFAOYSA-N 158.200 2.283 30 40 AEEB