smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features OCC/N=C(/S)c1ccccc1 13658970 SUCDFYMCVUIDHV-UHFFFAOYSA-N 181.260 1.355 30 50 ADEA C=C(CN)B1OC(C)(C)C(C)(C)O1 222165439 PSAOJGDYIPYFIK-UHFFFAOYSA-N 183.060 1.133 30 50 ADEA C[C@@]1(Br)C[C@@H]1C=O 238472396 BDOOUUOWYSFVTA-RFZPGFLSSA-N 163.014 1.359 30 50 ADEA in-vitro C1C[C@@H]2[C@@H]3[C@@H]1[C@@H]1[C@H]4O[C@@H]4[C@H]2[C@H]31 257357062 LVUSYDBNFBHXAG-VCGUZZPXSA-N 148.205 1.286 30 50 ADEA C1=C[C@@H]2O[C@H]2CCCC1 1711485 TWFJMNZBFSTTNG-YUMQZZPRSA-N 124.183 1.884 30 50 ADEA CC[C@H]1OC(C)=C(O)C1=O 5819503 GWCRPYGYVRXVLI-RXMQYKEDSA-N 142.154 1.154 30 50 ADEA endogenous,in-man Cc1cccc(NC(=O)C#N)c1C 101018539 TZPWJJNMEADCDV-UHFFFAOYSA-N 174.203 1.766 30 50 ADEA CCCCCCCCNC(=N)N 1652272 XPYXSZDENRDLKD-UHFFFAOYSA-N 171.288 1.830 30 50 ADEA O=C1CCC([C@@H]2CCC[C@@H]2O)=C1O 19862233 HLUJBRLSHLCCLR-XPUUQOCRSA-N 182.219 1.322 30 50 ADEA N#CCOc1ccc(O)cc1 34142308 KDTJYHQWVKLPNI-UHFFFAOYSA-N 149.149 1.295 30 50 ADEA in-vitro COC(=O)c1ccc(C)cc1C#N 146865072 RLGXGTZNMCDVFB-UHFFFAOYSA-N 175.187 1.653 30 50 ADEA CC[C@@]1(C(C)C)O[C@@H]1C#N 306305557 DNQDYRHDMLCDTQ-SFYZADRCSA-N 139.198 1.714 30 50 ADEA C=CCc1cc(C(=O)OC)ccc1O 535418 FTYBXQLBLMKHFS-UHFFFAOYSA-N 192.214 1.907 30 50 ADEA CC[C@H](C)C#N 2017145 RCEJCSULJQNRQQ-YFKPBYRVSA-N 83.134 1.556 30 50 ADEA in-vitro N#Cc1ccc([C@H](N)CC(=O)O)cc1 4085630 JFPLLJRLBHIJPS-SECBINFHSA-N 190.202 1.033 30 50 ADEA in-vitro C=CCNCc1cccc(OC)c1 8494668 BSQKVHKXGOEWBP-UHFFFAOYSA-N 177.247 1.971 30 50 ADEA in-vitro C/N=C1\C=C(NC)CC(C)(C)C1 15771481 OZGLSVGOXBCGCP-FMIVXFBMSA-N 166.268 1.981 30 50 ADEA C[C@@H](CC=O)NC(=O)OC(C)(C)C 39091108 GIQHYOAEOMSKKV-ZETCQYMHSA-N 187.239 1.489 30 50 ADEA Cc1cc(C(=O)CC#N)no1 89211584 NVLHXSSBZDYPCB-UHFFFAOYSA-N 150.137 1.079 30 50 ADEA N#Cc1ccc(C=O)c(F)c1F 238563037 URRJIMPUCOMMTD-UHFFFAOYSA-N 167.114 1.649 30 50 ADEA C#C[C@@](C)(O)CCCC 2168949 KHKXRZKMAVADSE-MRVPVSSYSA-N 126.199 1.561 30 50 ADEA COc1ccccc1C[C@@H]1CO1 6019265 CRKVUIYMLNDVPO-SECBINFHSA-N 164.204 1.637 30 50 ADEA in-vitro O=C(C[N+](=O)[O-])c1ccccc1 100036108 JTWHVBNYYWFXSI-UHFFFAOYSA-N 165.148 1.146 30 50 ADEA in-vitro C1C[C@@H]2[C@H]3[C@@H]1[C@@H]1[C@@H]4O[C@@H]4[C@H]2[C@@H]13 254715116 LVUSYDBNFBHXAG-YOSPVNOZSA-N 148.205 1.286 30 50 ADEA NC(=O)C#Cc1ccc(Cl)cc1 39279295 NCOLGLKJDBTXEB-UHFFFAOYSA-N 179.606 1.177 30 50 ADEA in-vitro N#C[C@@H]1C=C(Br)C=NC1=O 222150937 WDBHNHKFISPCJF-BYPYZUCNSA-N 199.007 1.016 30 50 ADEA N#CCC1(CN)CCC1 261263553 LYBNCIUECHXKMC-UHFFFAOYSA-N 124.187 1.029 30 50 ADEA C=C[C@]1(C)CC[C@@H](O)C(C)(C)O1 2007589 BCTBAGTXFYWYMW-PSASIEDQSA-N 170.252 1.881 30 50 ADEA endogenous,in-man C=C(C)COCOCCOC 3070153 SAMYCWLYAYCQRM-UHFFFAOYSA-N 160.213 1.200 30 50 ADEA C=CCNCc1ccncc1 6855950 GGOUTYNXVCBZGL-UHFFFAOYSA-N 148.209 1.357 30 50 ADEA in-vitro Cc1cc([N+](=O)[O-])cnc1C#N 54967261 KMSQJNWARXZFII-UHFFFAOYSA-N 163.136 1.170 30 50 ADEA CC(=O)Nc1cccc(C#N)c1 165256 KXBIARKNAZXRGC-UHFFFAOYSA-N 160.176 1.517 30 50 ADEA in-vitro C#Cc1ccc(C(=O)O)cc1 379054 SJXHLZCPDZPBPW-UHFFFAOYSA-N 146.145 1.366 30 50 ADEA in-vitro CCCCO[C@@H](C)OCC#N 2000356 OKBJRKOUQCYMFY-MRVPVSSYSA-N 157.213 1.689 30 50 ADEA C=C(CC(=O)OCCCC)C(=O)O 2508027 VVAAYFMMXYRORI-UHFFFAOYSA-N 186.207 1.361 30 50 ADEA N#Cc1cc(CN)ccc1Cl 95935663 YBAVDMUZYWKFRR-UHFFFAOYSA-N 166.611 1.670 30 50 ADEA CO[C@H]1CCC[C@H](C=O)C1 114828869 JRHHGYPLYABTEP-YUMQZZPRSA-N 142.198 1.391 30 50 ADEA N#Cc1ccc(F)cc1C#N 388693 QQEKYCCJLSRLEC-UHFFFAOYSA-N 146.124 1.569 30 50 ADEA in-vitro C#CCOc1cccc(OC)c1C=O 5918706 ZUXUNVIYNFPQSN-UHFFFAOYSA-N 190.198 1.520 30 50 ADEA COc1cccc(/C=N\O)c1OC 12416438 GKAIQNACVNFHCU-POHAHGRESA-N 181.191 1.512 30 50 ADEA N#CCCc1ccco1 45071303 VHTUKWXCIFHXKN-UHFFFAOYSA-N 121.139 1.736 30 50 ADEA in-vitro COc1cc(N)ccc1C#N 1661195 KTDRJLRJAHBQDQ-UHFFFAOYSA-N 148.165 1.149 30 50 ADEA in-vitro C#C[C@](C)(O)CCC(C)C 2042281 COWFALGRNJAHKW-VIFPVBQESA-N 140.226 1.807 30 50 ADEA in-vitro N#Cc1ccc(F)cc1CO 16159656 NJSSPVGHLXWQFD-UHFFFAOYSA-N 151.140 1.190 30 50 ADEA in-vitro N#Cc1ccc(OC(F)F)c(O)c1 238727753 ZREGIZMEBAIGDC-UHFFFAOYSA-N 185.129 1.865 30 50 ADEA in-vitro C=C(C)C(=O)O[C@@H](C)CC 2048414 VXTQKJXIZHSXBY-ZETCQYMHSA-N 142.198 1.904 30 50 ADEA Cc1cc(C#N)c(C)cc1O 14989285 DGCLRFNSBZRROX-UHFFFAOYSA-N 147.177 1.881 30 50 ADEA in-vitro C[C@H](CC#N)NC(=O)OC(C)(C)C 35322833 DIUMTAGYVCAZRM-SSDOTTSWSA-N 184.239 1.813 30 50 ADEA in-vitro N#Cc1cccc2c1CC[C@H]2N 44560043 ICKYBHPNMIHUPQ-SNVBAGLBSA-N 158.204 1.504 30 50 ADEA in-vitro C=C(C)C(=O)OC[C]1[CH][CH][CH][CH]1 103619600 SJDKSEFECXDKFY-UHFFFAOYSA-N 163.196 1.511 30 50 ADEA CC[C@@]1(C)O[C@H]1C#N 196713039 IMQWVSGGXYHAOF-NTSWFWBYSA-N 111.144 1.077 30 50 ADEA CNCCc1ccccc1C#N 212092143 NRSLUJKSVBATBA-UHFFFAOYSA-N 160.220 1.320 30 50 ADEA C=CCC[C@@H](C)O 2003063 LNPNXWKVAFKIBX-ZCFIWIBFSA-N 100.161 1.333 30 50 ADEA COc1ccc(C#N)c(F)c1 2566481 HWKUZTFIZATJPM-UHFFFAOYSA-N 151.140 1.706 30 50 ADEA COC(=O)[C@H]1C(C)=CC(=O)C[C@@H]1C 38292807 PFJHRKIZEPYPOQ-CBAPKCEASA-N 182.219 1.331 30 50 ADEA in-vitro C#Cc1ccc(OC)cn1 71863950 QOAGVFXAPIOPGI-UHFFFAOYSA-N 133.150 1.072 30 50 ADEA in-vitro C=C[C@@H]1CC[C@@H]2O[C@H]2C1 145380675 SLJFKNONPLNAPF-CSMHCCOUSA-N 124.183 1.740 30 50 ADEA in-vitro COc1ccnc(F)c1C#N 230553257 UIAOGRXVVSXVMO-UHFFFAOYSA-N 152.128 1.101 30 50 ADEA C1[C@@H]2O[C@H]2C[C@H]2C[C@@H]12 254701122 SAKHFEFBWLXIEX-VZFHVOOUSA-N 110.156 1.184 30 50 ADEA C#C[C@@]1(O)CCCC[C@H]1C 1670138 PMCQAVDMFZFUEH-RKDXNWHRSA-N 138.210 1.561 30 50 ADEA CCCOS(=O)OCCC 2522811 MAIQPVFXODAAIG-UHFFFAOYSA-N 166.242 1.418 30 50 ADEA in-vitro Cc1cccc2c1N(C)C(=O)/C2=N\O 5730766 VKMGQUIACZECDJ-FLIBITNWSA-N 190.202 1.150 30 50 ADEA C#Cc1cc(N)ccc1F 21984820 HWMVCSBQJWRQNF-UHFFFAOYSA-N 135.141 1.389 30 50 ADEA in-vitro N#Cc1ncn2ccccc12 24728749 MIOPOILJVITUGW-UHFFFAOYSA-N 143.149 1.206 30 50 ADEA Cc1noc(-c2cccc(C#N)c2)n1 61957945 GKPPRWGCTPEQTA-UHFFFAOYSA-N 185.186 1.917 30 50 ADEA O=[N+]([O-])c1ccc(/C=N/O)cc1 100015059 WTLPAVBACRIHHC-VMPITWQZSA-N 166.136 1.403 30 50 ADEA C=C/C(O)=N/[C@@H](C#N)C(C)C 328600304 WQMATWCCDGXWQI-ZETCQYMHSA-N 152.197 1.677 30 50 ADEA CCN(CC)CC#C[C@@H](C)OC(C)=O 2466328 DISFHTUZPFPOHZ-SNVBAGLBSA-N 197.278 1.283 30 50 ADEA CCOC(=O)[C@@H]1C(C)=CC(=O)C[C@H]1C 4416599 FMQHLVMBLLFWPK-PSASIEDQSA-N 196.246 1.721 30 50 ADEA CCOC(=O)[C@H]1C(C)=CC(=O)C[C@@H]1C 4416600 FMQHLVMBLLFWPK-WPRPVWTQSA-N 196.246 1.721 30 50 ADEA N#Cc1cc2c([nH]c1=O)CCCCC2 5728815 YKAQESWMJUYARM-UHFFFAOYSA-N 188.230 1.515 30 50 ADEA in-vitro C(=Nn1cnnc1)c1ccccc1 12650986 VBIZJJNFYLXNBK-UHFFFAOYSA-N 172.191 1.160 30 50 ADEA N#CCC1CCC1 19093253 BWFYLNLITXLIGS-UHFFFAOYSA-N 95.145 1.700 30 50 ADEA COc1ccc(C#N)c(C)n1 34142102 ZDVDVDYVVWUZAP-UHFFFAOYSA-N 148.165 1.270 30 50 ADEA in-vitro C[C@H](C#N)NC(=O)OC(C)(C)C 39094254 RPKPFOKNXKRFTD-ZCFIWIBFSA-N 170.212 1.423 30 50 ADEA in-vitro O=CC1(CC2CC2)CC1 147063519 FLDXZZLLYLMRBP-UHFFFAOYSA-N 124.183 1.766 30 50 ADEA O=C[C@@H]1CC[C@@H]2COCC[C@@H]2C1 238649630 WGJLNJYLCFSLRF-OPRDCNLKSA-N 168.236 1.638 30 50 ADEA N#CC(=O)c1cc(F)c(F)cc1F 260070515 JALNONZLPOOQBV-UHFFFAOYSA-N 185.104 1.810 30 50 ADEA NCC(F)(C(F)(F)F)C(F)(F)F 521398983 WRAHZJQESWMXQC-UHFFFAOYSA-N 199.069 1.778 30 50 ADEA C[C@H]1CC[C@@H]2CNC(=NCCF)N2C1 2325801335 CIXXPVRCFWDDCG-DTWKUNHWSA-N 199.273 1.016 30 50 ADEA Cc1cc(C#N)cc(C)c1O 162656 WFYGXOWFEIOHCZ-UHFFFAOYSA-N 147.177 1.881 30 50 ADEA in-vitro FC(F)(F)CCS 40571347 XCDTWHHINWNFHY-UHFFFAOYSA-N 130.134 1.869 30 50 ADEA in-vitro CC(C)CC#N 1683104 QHDRKFYEGYYIIK-UHFFFAOYSA-N 83.134 1.556 30 50 ADEA C[C@H]1CCC[C@H](C)N1CC#CCO 2268433 YBWMZMSJTOAEPD-QWRGUYRKSA-N 181.279 1.245 30 50 ADEA COc1ccc(C(=O)CC#N)cc1 95600 IKEPUFCALLUUBC-UHFFFAOYSA-N 175.187 1.792 30 50 ADEA biogenic,in-vitro CC1(C)OC1(C)C 2037439 SYQIWVMFOAHDMK-UHFFFAOYSA-N 100.161 1.574 30 50 ADEA N#CCc1nccs1 4228173 QLBGFCHJCWNVIN-UHFFFAOYSA-N 124.168 1.209 30 50 ADEA in-vitro C=CCC#CC(C)(C)O 44127151 OCIGNFUSKHCDHV-UHFFFAOYSA-N 124.183 1.337 30 50 ADEA CCCn1nnc2cc(C#N)ccc21 95495621 WFCOKXDIAHJTGU-UHFFFAOYSA-N 186.218 1.713 30 50 ADEA in-vitro C=CCO[PH](=O)OCC=C 150644052 XHJSDYZZKCDLFI-UHFFFAOYSA-N 162.125 1.781 30 50 ADEA O=C(C=NO)Nc1ccc(F)cc1 254682243 DXSBFTGUEOWLSD-UHFFFAOYSA-N 182.154 1.224 30 50 ADEA N#Cc1nc(C2CC2)oc1NC1CC1 1857799484 GFLXPUNZBRGUJY-UHFFFAOYSA-N 189.218 1.998 30 50 ADEA CC(C)(C)OC(=O)NCCC=O 11974819 MLDSDVASYUUDLT-UHFFFAOYSA-N 173.212 1.100 30 50 ADEA C#CCNC(=O)c1ccc(F)cc1F 41634867 BZXFPJSOAFRASD-UHFFFAOYSA-N 195.168 1.328 30 50 ADEA CCn1ncc(/C=N/O)c1C 100203375 NGWDPILMOAAZCI-WEVVVXLNSA-N 153.185 1.020 30 50 ADEA in-vitro N#CCCN1CCC(CF)CC1 336276067 DHXSUROLXPGVDU-UHFFFAOYSA-N 170.231 1.582 30 50 ADEA CC[C@]1(C)COC=CC1=O 1535645763 WIHURAIRFNNKLZ-MRVPVSSYSA-N 140.182 1.516 30 50 ADEA N#CCC(=O)c1ccccc1 74119 ZJRCIQAMTAINCB-UHFFFAOYSA-N 145.161 1.783 30 50 ADEA biogenic,in-vitro CCOC1=CCCCC1=O 4794427 PJLUWPNLDKJSCF-UHFFFAOYSA-N 140.182 1.660 30 50 ADEA in-vitro C#C[C@H](O)c1ccc(OC)c(OC)c1 409575 QSTWINSINQGTDH-VIFPVBQESA-N 192.214 1.370 30 50 ADEA C=C[C@H](O)CCCC 4521547 PZKFYTOLVRCMOA-ZETCQYMHSA-N 114.188 1.724 30 50 ADEA CC(C)[C@@](C)(O)C#CCN1CCCC1 4997186 FMJSSYOPMZYMKT-LBPRGKRZSA-N 195.306 1.493 30 50 ADEA Cc1cc(/C=N/N)oc1C 5680922 BPRFYGRGTOFICP-RUDMXATFSA-N 138.170 1.189 30 50 ADEA O=C(/C=N/O)Nc1ccc(F)cc1 7991482 DXSBFTGUEOWLSD-BJMVGYQFSA-N 182.154 1.224 30 50 ADEA CC(=O)[C@@H]1CCC(C)=CC1=O 25624308 CRHGSBGMOSDOKP-QMMMGPOBSA-N 152.193 1.501 30 50 ADEA in-vitro N#Cc1ccc(F)c(C=O)c1F 39074387 SONFDGCKTXJMSD-UHFFFAOYSA-N 167.114 1.649 30 50 ADEA C=C(C)CCC(=O)OCC 2545332 RRTBSPBUHUUTHR-UHFFFAOYSA-N 142.198 1.906 30 50 ADEA C=CCc1cc(OC)c(O)cc1C=O 3125001 LVCUXKHSEVMELI-UHFFFAOYSA-N 192.214 1.942 30 50 ADEA COc1ccc(N)c(C#N)c1 13352625 SRWMPAZUWXLIPG-UHFFFAOYSA-N 148.165 1.149 30 50 ADEA in-vitro C#Cc1ccc2[nH]nc(C)c2c1 72187494 UGPLMCAEQYQOEP-UHFFFAOYSA-N 156.188 1.853 30 50 ADEA in-vitro O=C1C=CCCC=CC1 100993457 OOLYXWDLACOBRO-UHFFFAOYSA-N 122.167 1.852 30 50 ADEA CCC1(CC)O[C@H]1C#N 306706814 KLLDKKNQCGRCJL-LURJTMIESA-N 125.171 1.468 30 50 ADEA CCN(CC)CC#CCCOC(C)=O 2901197 GCBVQMSPQCGGCE-UHFFFAOYSA-N 197.278 1.285 30 50 ADEA C=C(Br)[C@H]1COC(=O)C1 43198958 NSSWZTUSHBSMIG-RXMQYKEDSA-N 191.024 1.458 30 50 ADEA CN(C)/C=N/C(=O)c1ccccc1O 43769334 HRSJTXQRPZEJRZ-YRNVUSSQSA-N 192.218 1.122 30 50 ADEA O=C1C=C[C@H]2CC[C@H]12 96061912 ITMJFAVBAXNCRW-RITPCOANSA-N 108.140 1.152 30 50 ADEA O=CC(C=O)Oc1ccc(Cl)cc1 100000550 PXSIXELVDKBAKQ-UHFFFAOYSA-N 198.605 1.485 30 50 ADEA in-vitro CC1(C)OB(C2=COCC2)OC1(C)C 169936084 NVQMFAGDOWSMOK-UHFFFAOYSA-N 196.055 1.922 30 50 ADEA ON=Cc1cccs1 242495322 GASLBPLHYRZLLT-UHFFFAOYSA-N 127.168 1.556 30 50 ADEA C#CCC 251211659 KDKYADYSIPSCCQ-UHFFFAOYSA-N 54.092 1.030 30 50 ADEA in-vitro N#Cc1ccc(N)c2cc(O)ccc12 260128008 IXDGVTGTJXWRNR-UHFFFAOYSA-N 184.198 1.999 30 50 ADEA N#Cc1cc(F)cc(F)c1F 2575065 MMPKVFQMDMBXSG-UHFFFAOYSA-N 157.094 1.976 30 50 ADEA in-vitro N#Cc1ncccc1F 3880143 VZFPSCNTFBJZHB-UHFFFAOYSA-N 122.102 1.092 30 50 ADEA in-vitro N#C[C@@H](CC(=O)O)c1ccccc1 5901912 GMPNSKPTQXVWAF-SECBINFHSA-N 175.187 1.768 30 50 ADEA in-vitro O/N=C(/O)c1ccccc1O 18169763 HBROZNQEVUILML-UHFFFAOYSA-N 153.137 1.086 30 50 ADEA in-vivo O/N=C1/CCN(Cc2ccccc2)C1 19595451 LFNQMUOLIMKYBH-QXMHVHEDSA-N 190.246 1.723 30 50 ADEA N#CCCN(CCC#N)CCC#N 31308671 FYYPYNRGACGNNN-UHFFFAOYSA-N 176.223 1.029 30 50 ADEA C#C/C(C)=C\CO[C@H](C)OCC 44126314 JTRZVLCJKKJLNN-UJICNMFASA-N 168.236 1.965 30 50 ADEA C=CCCCNC 60714824 SQULHOYRZBAPJF-UHFFFAOYSA-N 99.177 1.172 30 50 ADEA O=C(/C=N/O)Nc1ccccc1F 100002590 CTJRKAMDQGMILD-BJMVGYQFSA-N 182.154 1.224 30 50 ADEA CC#CC 245189340 XNMQEEKYCVKGBD-UHFFFAOYSA-N 54.092 1.030 30 50 ADEA N#C[C@H]1CCCC1(F)F 257836389 MERZARVQFKCCRX-RXMQYKEDSA-N 131.125 1.945 30 50 ADEA C#CCN1CCOc2ccccc21 306493517 SAVIDFPHRZXEOK-UHFFFAOYSA-N 173.215 1.519 30 50 ADEA CC1CCC2(CC1)O[C@H]2C#N 307040415 MICBOKJJOSJWOJ-MGURRDGZSA-N 151.209 1.858 30 50 ADEA C[C@@H]1CCC[C@@]2(C1)O[C@@H]2C#N 307564515 DJYVTFKPAXBEGJ-HLTSFMKQSA-N 151.209 1.858 30 50 ADEA N#Cc1coc2ccccc2c1=O 57724 SFWNPLLGXKJESA-UHFFFAOYSA-N 171.155 1.665 30 50 ADEA biogenic,in-vitro N#Cc1ccccc1NC(=O)C1CC1 70359 GFEUMLAOXFFPOS-UHFFFAOYSA-N 186.214 1.907 30 50 ADEA in-vitro CCCC[C@@H](C(=O)OCC)[N+](=O)[O-] 1666928 BOMJMFPCSAPKAO-ZETCQYMHSA-N 189.211 1.385 30 50 ADEA CCC[C@H](C)C=O 2015539 FTZILAQGHINQQR-LURJTMIESA-N 100.161 1.622 30 50 ADEA endogenous,in-man O=C(CS)Nc1ccccc1F 152591 MNAXYMUIFJTWNH-UHFFFAOYSA-N 185.223 1.694 30 50 ADEA in-vitro C=CCC#N 1641012 SJNALLRHIVGIBI-UHFFFAOYSA-N 67.091 1.086 30 50 ADEA endogenous,in-man CC(=N\O)/C(=N\O)c1cccs1 18202457 FBDNKUAMGBUPNA-OCIXRKKMSA-N 184.220 1.777 30 50 ADEA CCOC(=O)c1ccc(N)c(C#N)c1 238263942 LGUICQOVWOBJPJ-UHFFFAOYSA-N 190.202 1.317 30 50 ADEA C1C[C@H]2[C@@H]3[C@H]4O[C@H]4[C@H]4[C@H]1[C@H]2[C@H]43 254715113 LVUSYDBNFBHXAG-RWFYZBESSA-N 148.205 1.286 30 50 ADEA C=C(C)C(=O)OCC(F)(F)F 1665001 QTKPMCIBUROOGY-UHFFFAOYSA-N 168.114 1.668 30 50 ADEA in-vitro CC1=CC(=O)C=C(C)C1=O 1758822 SENUUPBBLQWHMF-UHFFFAOYSA-N 136.150 1.031 30 50 ADEA biogenic,in-vitro C#Cc1ccc(OC)cc1C 2563908 IETBNYUYILAKFK-UHFFFAOYSA-N 146.189 1.985 30 50 ADEA N#Cc1ccc(C=O)c(F)c1 16159787 QXHUSGWCFSXQMF-UHFFFAOYSA-N 149.124 1.510 30 50 ADEA in-vitro N#CC(=O)c1cccc(F)c1 97957348 FWGBEQPOWGEMSB-UHFFFAOYSA-N 149.124 1.532 30 50 ADEA in-vitro N#CC[C@@H]1CCNCC1(F)F 259882454 NOYBHOHYYARDNB-ZCFIWIBFSA-N 160.167 1.145 30 50 ADEA C=C1C[C@@H]1CC(=O)O 14591276 QJBXAEKEXKLLLZ-RXMQYKEDSA-N 112.128 1.037 30 50 ADEA C[C@@H](C=O)C(F)(F)F 15445952 QLHMHPBDSYKXRI-VKHMYHEASA-N 126.077 1.384 30 50 ADEA in-vitro COc1ccccc1/C=N/O 95627759 CBQNSTKQBGIAEL-RMKNXTFCSA-N 151.165 1.503 30 50 ADEA in-vitro O=CC(C=O)Oc1cccc(Cl)c1 100000543 UPJGTUJTUQQRNA-UHFFFAOYSA-N 198.605 1.485 30 50 ADEA in-vitro CS(=O)(=O)c1cccc(CC#N)c1 147697341 IPVGUJXVEIJIDI-UHFFFAOYSA-N 195.243 1.156 30 50 ADEA in-vitro O=C[C@@H]1CC[C@H]2COCC[C@@H]2C1 238650107 WGJLNJYLCFSLRF-BBBLOLIVSA-N 168.236 1.638 30 50 ADEA N#Cc1cc2cc[nH]c2cn1 43220710 HJFIVMKPHXFLBV-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro C1C[C@H]2C[C@H]1C[C@@]21CO1 104131716 PTEQKBGZDDLLIY-BIIVOSGPSA-N 124.183 1.575 30 50 ADEA O=CC(C=O)c1noc2ccccc12 1535641399 ATMWWVIMVNNVPX-UHFFFAOYSA-N 189.170 1.309 30 50 ADEA C#C[C@@](C)(O)[C@@H]1C[C@H]2C=C[C@@H]1C2 1072500 FNQWHJAPJGOWMA-LNFKQOIKSA-N 162.232 1.583 30 50 ADEA CN(C)C(=NC(C)(C)C)N(C)C 2386896 YQHJFPFNGVDEDT-UHFFFAOYSA-N 171.288 1.264 30 50 ADEA Cc1cc(C)n(C[C@@H](C)C#N)n1 4290994 SBJZRUMUZPIDAU-ZETCQYMHSA-N 163.224 1.660 30 50 ADEA C[C@H](O)C#CCN1[C@@H](C)CCC[C@H]1C 13756737 OJLCSTOZJSMUKT-TUAOUCFPSA-N 195.306 1.634 30 50 ADEA C=C[C@H]1CCCNC1 20216986 LYMGNRHDFKUCDQ-ZETCQYMHSA-N 111.188 1.172 30 50 ADEA C=C([C@@H](C)O)[S@](=O)c1ccccc1 43198935 SBZUEMBHBVNKRV-AMIZOPFISA-N 196.271 1.689 30 50 ADEA N#Cc1cc2cc(C=O)ccc2[nH]1 225822840 HQJFSQKBJZSLRN-UHFFFAOYSA-N 170.171 1.852 30 50 ADEA CCCCOC[C@@H]1CO1 1730916 YSUQLAYJZDEMOT-SSDOTTSWSA-N 130.187 1.202 30 50 ADEA in-vitro Cc1cc(C)n(C(=O)CC#N)n1 2510150 DDWZYWSLHBDVGR-UHFFFAOYSA-N 163.180 1.054 30 50 ADEA N#Cc1ccc2c(c1)CCN2 26894093 KBNWGVBBEPQFIZ-UHFFFAOYSA-N 144.177 1.526 30 50 ADEA in-vitro CNc1ccc(C#N)c(F)c1 39088422 YJQVUVVUCXTKDX-UHFFFAOYSA-N 150.156 1.739 30 50 ADEA in-vitro C#Cc1ccncc1Cl 72265846 HBIXKYZHQNPYGN-UHFFFAOYSA-N 137.569 1.716 30 50 ADEA in-vitro CCOC=C(C(C)=O)C(C)=O 1678757 ITTXGKOHFZJUEX-UHFFFAOYSA-N 156.181 1.085 30 50 ADEA in-vitro CC(C)(O)C#Cc1ccncc1 3101841 NGSXJRCHFJDUGD-UHFFFAOYSA-N 161.204 1.204 30 50 ADEA Cc1ccc(C#N)c(N)c1 4272117 LGNVAEIITHYWCG-UHFFFAOYSA-N 132.166 1.449 30 50 ADEA in-vitro CC1(C)CCC[C@H]2O[C@H]21 86844107 XNZOPQSTKAYQTI-RNFRBKRXSA-N 126.199 1.964 30 50 ADEA O=C[C@@H]1C[C@]12CCCOC2 211723829 ITZWZKPEAUCSCB-YUMQZZPRSA-N 140.182 1.002 30 50 ADEA C=C1C(=O)[C@H]2CC[C@@H]1C2 1592405 FNOOZJAPZFHNCW-RQJHMYQMSA-N 122.167 1.542 30 50 ADEA C=CC(C)(C)C(=O)OCC 1594558 QXPBUEMBEQQXKU-UHFFFAOYSA-N 142.198 1.762 30 50 ADEA CC(C)OS(=O)(=O)OC(C)C 2033125 HWBLTYHIEYOAOL-UHFFFAOYSA-N 182.241 1.081 30 50 ADEA in-vitro N#CCN1CC[C@H](c2ccccc2)C1 12376168 AQMWTKQBNKIHJF-LBPRGKRZSA-N 186.258 1.999 30 50 ADEA C=C(C(=O)OC)[C@@H](O)c1ccccc1 19835937 VZGOKIHNKHAORQ-SNVBAGLBSA-N 192.214 1.449 30 50 ADEA N#Cc1cccc2[nH]nc(N)c12 82046794 KVXRKRURRSOVSJ-UHFFFAOYSA-N 158.164 1.017 30 50 ADEA in-vitro N#CCc1cc([N+](=O)[O-])cc(F)c1F 263622707 ADDQDCVJAORHEF-UHFFFAOYSA-N 198.128 1.939 30 50 ADEA N#C[C@H]1C[C@@H]2CC[C@H](C1)O2 953067974 XBUUNYOCQXPUMU-WHUPJOBBSA-N 137.182 1.468 30 50 ADEA C=CCNC(=O)NC1CCCCC1 2163939 AYRNZRLOYCYALB-UHFFFAOYSA-N 182.267 1.804 30 50 ADEA NC(=S)N/N=C/Cc1ccccc1 4582701 JQXRKGPSYZEZTO-YRNVUSSQSA-N 193.275 1.048 30 50 ADEA O=C(/C=N/O)Nc1ccccc1 5933783 UFNDNNCDEFJCHU-RMKNXTFCSA-N 164.164 1.085 30 50 ADEA C=CCNC/C=C(/C)Cl 12955156 IDSFSVHTUSYKTJ-DAXSKMNVSA-N 145.633 1.905 30 50 ADEA C/C(=N\O)C1CC1 13509755 HTMLLPBZMWBCDN-GQCTYLIASA-N 99.133 1.247 30 50 ADEA N#CCc1cncc(Br)c1 15042176 NGSJXAQHUJFHEF-UHFFFAOYSA-N 197.035 1.910 30 50 ADEA in-vitro N#Cc1ncc(Br)cc1N 44682118 WDKOOTHLXCMQGH-UHFFFAOYSA-N 198.023 1.298 30 50 ADEA in-vitro C=C(C)CN1CCC[C@](F)(CO)C1 307168481 VEEMNBKPFXRRBP-SNVBAGLBSA-N 187.258 1.359 30 50 ADEA N#Cc1ccc2c(C(=O)O)[nH]nc2c1 2547966 VVBNYLSPDQSTIM-UHFFFAOYSA-N 187.158 1.133 30 50 ADEA in-vitro COC(=O)c1cc(C#N)ccc1O 2570172 WNLGGSGBOQGUHV-UHFFFAOYSA-N 177.159 1.050 30 50 ADEA in-vitro N#CCC1CC1 2579208 FAUQRRGKJKMEIW-UHFFFAOYSA-N 81.118 1.310 30 50 ADEA in-vitro CCC(=O)O[C@@H]1CCC[C@H]1C#N 212223471 OQFIEFZZPYTTCS-JGVFFNPUSA-N 167.208 1.632 30 50 ADEA N#CCN1CCCc2ccccc21 4774509 TUCDZHYOISPGQH-UHFFFAOYSA-N 172.231 1.963 30 50 ADEA CCOC(=O)[C@@H]1C=C[C@H](/C=N/O)C1 43762811 FZVZFWMBGGUNRT-XXGPSONHSA-N 183.207 1.202 30 50 ADEA N#Cc1nccc2cc[nH]c12 44713197 LHEOHLOKJZRGSR-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro CC(C)/C=N/O 100009367 SYJPAKDNFZLSMV-HWKANZROSA-N 87.122 1.102 30 50 ADEA in-vitro Cc1c(C#N)nn(-c2ccccc2)c1N 145252255 MFYSVJXHJBSJPT-UHFFFAOYSA-N 198.229 1.635 30 50 ADEA in-vitro CC#CB1OC(C)(C)C(C)(C)O1 169946565 FDQYQNRFYLSJOP-UHFFFAOYSA-N 166.029 1.641 30 50 ADEA in-vitro CC(=NO)[C@H]1C[C@@H](C(=O)O)C1(C)C 252716485 YOIRZJVLRCWQHH-RQJHMYQMSA-N 185.223 1.583 30 50 ADEA N#C[C@@H]1CC(=O)N(c2ccccc2)C1 11894119 QSGXTFWAGZOORA-VIFPVBQESA-N 186.214 1.563 30 50 ADEA in-vitro N#Cc1cccnc1-n1cccn1 19804543 TXYIYGOHWGLULK-UHFFFAOYSA-N 170.175 1.139 30 50 ADEA in-vitro CSc1ncc(C#N)c(Cl)n1 38540918 IGIRTCCCRNZFSQ-UHFFFAOYSA-N 185.639 1.724 30 50 ADEA in-vitro CC(=O)c1cc(C#N)ccc1F 39071371 XYIXCXJIMRIJNE-UHFFFAOYSA-N 163.151 1.900 30 50 ADEA in-vitro C[N@+]12CCCC[C@@H]1[C@@H](C#N)CCC2 252537573 LPETYMAKMFRORA-NQBHXWOUSA-N 179.287 1.919 30 50 ADEA C=C/C(O)=N/[C@@]1(C(=N)O)CCCOC1 328600499 XVFUBTZQQXBEAH-VIFPVBQESA-N 198.222 1.213 30 50 ADEA CC(=O)O[C@H](C#N)c1ccccc1 395617 MUXDFYRMYMEGCM-SNVBAGLBSA-N 175.187 1.814 30 50 ADEA in-vitro N#Cc1cccc(F)c1C#N 2510195 SAPTYURANIHAPE-UHFFFAOYSA-N 146.124 1.569 30 50 ADEA in-vitro C/C(=N\O)[C@H]1C[C@@H](CC(=O)O)C1(C)C 4786814 INCRTJCZZQLOSX-ZNBCIKKPSA-N 199.250 1.974 30 50 ADEA in-vitro N/C(Cc1ccc(F)c(F)c1)=N\O 6862867 DCWILVWGXRCHHR-UHFFFAOYSA-N 186.161 1.254 30 50 ADEA C=CCSc1nccc(=O)[nH]1 8684318 IXYYEODNJXCPPT-UHFFFAOYSA-N 168.221 1.048 30 50 ADEA N#Cc1ccc2c(c1)nnn2C1CC1 20159921 OEOUDRUWIKVGIO-UHFFFAOYSA-N 184.202 1.638 30 50 ADEA CC(C)(C)[C@]1(C)O[C@H]1C#N 307376130 VESCPZYUACEXSK-POYBYMJQSA-N 139.198 1.714 30 50 ADEA C[C@@]12CCC(=O)C=C1NC(=O)CC2 142570 IDCSGJHJVCJEBO-JTQLQIEISA-N 179.219 1.150 30 50 ADEA N#Cc1cc(C#N)c(C#N)cc1C#N 391940 FAAXSAZENACQBT-UHFFFAOYSA-N 178.154 1.173 30 50 ADEA in-vitro CCCCN(CC)CC#N 19434480 DSSUIROAYLGVMQ-UHFFFAOYSA-N 140.230 1.632 30 50 ADEA COc1ccc(CC#N)cc1[N+](=O)[O-] 20561776 JKDVPWJWKGREOL-UHFFFAOYSA-N 192.174 1.669 30 50 ADEA in-vitro N#CCC(=O)C(F)(F)F 21303952 RDNQEPVYJCVARF-UHFFFAOYSA-N 137.060 1.031 30 50 ADEA in-vitro COc1ccc(C(C=O)C=O)cc1 100000511 SXPCHOYAUFFORX-UHFFFAOYSA-N 178.187 1.177 30 50 ADEA in-vitro C[C@]1(NO)CCCC/C1=N\O 13468027 MJENAPUQGSSKTH-DGUDBNDOSA-N 158.201 1.128 30 50 ADEA N#Cc1cc(F)ccn1 14982526 NIKWVAPXRQHXHR-UHFFFAOYSA-N 122.102 1.092 30 50 ADEA in-vitro O=C[C@@]12CCC[C@@H]1C2 148736264 OCKUKGINJJSJHU-RQJHMYQMSA-N 110.156 1.376 30 50 ADEA N#C[C@@H]1CNC[C@H]1c1ccccc1 202769839 KYANGXZFVUFMHU-MNOVXSKESA-N 172.231 1.513 30 50 ADEA CN(C)c1cccc(C#N)c1 4773268 FEOIEIQLXALHPJ-UHFFFAOYSA-N 146.193 1.624 30 50 ADEA in-vitro Cc1nc2cc(C#N)ccc2n1C 20159599 HJYJGQHRYUADIO-UHFFFAOYSA-N 171.203 1.753 30 50 ADEA in-vitro O=C1C=C[C@H](O)[C@]23CCC[C@]12C3 45027954 ATHPMAXFQZZZIF-SFGNSQDASA-N 164.204 1.047 30 50 ADEA N#Cc1c(F)ccc2nc(N)oc12 97757421 LDSZGZAGYPKKCQ-UHFFFAOYSA-N 177.138 1.421 30 50 ADEA Cc1ccc(NC(=O)C#N)cc1C 101021490 QPVGVGODCGMOKX-UHFFFAOYSA-N 174.203 1.766 30 50 ADEA N#Cc1cc(F)c(C=O)cc1F 113664192 SDXDWNYIXPZUEN-UHFFFAOYSA-N 167.114 1.649 30 50 ADEA N#C[C@H]1O[C@]12CCc1ccccc12 306151346 AUBRMGLWPVUANJ-MNOVXSKESA-N 171.199 1.750 30 50 ADEA C#C[C@](C)(O)CC(C)C 1075968 NECRQCBKTGZNMH-QMMMGPOBSA-N 126.199 1.417 30 50 ADEA C#CCOc1ccccc1C=O 2597293 PEERMPFPCWSJLC-UHFFFAOYSA-N 160.172 1.511 30 50 ADEA in-vitro N#Cc1cncc(F)c1 12471972 LQJWCPZRNHAVJD-UHFFFAOYSA-N 122.102 1.092 30 50 ADEA in-vitro C#Cc1cccnc1F 72230826 JMAMDLBURXEYSM-UHFFFAOYSA-N 121.114 1.202 30 50 ADEA Cc1ccc2c(c1)NC(=O)[C@@H]2C=O 100057797 DMGZZKBQJHNTBD-MRVPVSSYSA-N 175.187 1.230 30 50 ADEA in-vitro O=C[C@H]1C[C@@]12CCCOC2 211723609 ITZWZKPEAUCSCB-HTQZYQBOSA-N 140.182 1.002 30 50 ADEA C#CCN(Cc1csnn1)C(C)C 932388034 ROCCOJDCHYTWQL-UHFFFAOYSA-N 195.291 1.382 30 50 ADEA C=CC(=O)Nc1ccc(C)c(C#N)c1 1887825789 MWANPCMORZSPBA-UHFFFAOYSA-N 186.214 1.991 30 50 ADEA CCc1ccc(NC(=O)/C=N/O)cc1 32437 NNFBHWYCGXMTCC-YRNVUSSQSA-N 192.218 1.648 30 50 ADEA C=C[C@@]1(C)CC[C@H](O)C(C)(C)O1 2007583 BCTBAGTXFYWYMW-WPRPVWTQSA-N 170.252 1.881 30 50 ADEA endogenous,in-man N#C[C@@H](F)C(F)(F)F 2539795 CFPAMJZAMYOJER-UWTATZPHSA-N 127.040 1.410 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1C=CC(=O)CC1 26897410 HUBLTIMZFCYNES-UHFFFAOYSA-N 197.234 1.710 30 50 ADEA in-vitro CS/C(=N/C#N)N1CCCCC1 38434434 KLOSDVJYAKSLIZ-CSKARUKUSA-N 183.280 1.672 30 50 ADEA CC(C)(C)OC(=O)N1C[C@H]2O[C@@H]2C1 100006459 NXZIGGBPLGAPTI-RNFRBKRXSA-N 185.223 1.005 30 50 ADEA C[N@+]12CCCC[C@@H]1[C@H](C#N)CCC2 252461247 LPETYMAKMFRORA-DMDPSCGWSA-N 179.287 1.919 30 50 ADEA biogenic CO[C@@H]1C[C@@H](C=O)C12CCC2 306701597 GRLGOBMSKSFQIV-JGVFFNPUSA-N 154.209 1.391 30 50 ADEA N#CCc1c[nH]c2ccc(O)cc12 402931 SHKJOZJRCTYYNW-UHFFFAOYSA-N 172.187 1.940 30 50 ADEA C=CCc1ccc(O)c(O)c1 586482 FHEHIXJLCWUPCZ-UHFFFAOYSA-N 150.177 1.826 30 50 ADEA biogenic,in-vitro C/C(=N\NC(N)=S)c1cccs1 4603414 PJVHAJJEMJNPHN-WEVVVXLNSA-N 199.304 1.305 30 50 ADEA COc1ccc(/C=N/O)cc1 12341485 FXOSHPAYNZBSFO-RMKNXTFCSA-N 151.165 1.503 30 50 ADEA in-vitro C=CC[C@H](CCCOC=O)OC=O 45070173 CCUPLGBSAKLSFJ-SECBINFHSA-N 186.207 1.057 30 50 ADEA COc1ccc(C(=O)/C=C/O)cc1 100487759 RERQKFGKHQZDHH-VOTSOKGWSA-N 178.187 1.950 30 50 ADEA in-vitro FC(F)C(F)(F)OC[C@@H]1CO1 2584570 HFNPKDDYCOMYLN-VKHMYHEASA-N 174.093 1.260 30 50 ADEA CC(C)(C)S(=O)(=O)CCC#N 2810256 YKCIMEGXSIUEEV-UHFFFAOYSA-N 175.253 1.113 30 50 ADEA N#Cc1cnc2c(c1)CCCC2 4088966 ZXYCBOPLSGUKHV-UHFFFAOYSA-N 158.204 1.832 30 50 ADEA N#CCNC(=O)c1ccc(Cl)cc1 4382687 PUWBYORMPOABDI-UHFFFAOYSA-N 194.621 1.593 30 50 ADEA COCC(=O)Nc1cccc(C#N)c1 19471960 GMWUKAINGLEYIM-UHFFFAOYSA-N 190.202 1.143 30 50 ADEA in-vitro CNC1(C#N)CCCC1 20177759 KNIPASVZFLFVSD-UHFFFAOYSA-N 124.187 1.042 30 50 ADEA in-vitro CNC1(C#N)CCC(C)CC1 20177970 XBYWYHKMZWCSGF-UHFFFAOYSA-N 152.241 1.678 30 50 ADEA in-vitro N#CC1(CN)CCCC1 82637673 IYTBULKZSACADZ-UHFFFAOYSA-N 124.187 1.029 30 50 ADEA CC1(C)OB(C2=CCCO2)OC1(C)C 169747386 QLKFMGAHJYGUES-UHFFFAOYSA-N 196.055 1.922 30 50 ADEA in-vitro Cc1c[nH]c2nc(C#N)ncc12 238557300 JOAQUUHODLUSDH-UHFFFAOYSA-N 158.164 1.138 30 50 ADEA C[C@@H]1C[C@H]1C(=O)N[C@](C)(C#N)C1CC1 685939870 AIBVAWABOVEHGE-BCMRRPTOSA-N 192.262 1.451 30 50 ADEA C=CC[n+]1ccccc1 1718299 FOMKLSHJVADQBT-UHFFFAOYSA-N 120.175 1.160 30 50 ADEA CC#CCNCc1ccco1 1823751 FDSMZPGOONNAFI-UHFFFAOYSA-N 149.193 1.393 30 50 ADEA Cc1cccc(O)c1C#N 2581336 YQVKRULJRQDXJA-UHFFFAOYSA-N 133.150 1.572 30 50 ADEA in-vitro C/C(=C\CCC#N)CO 43763043 WWCSUERJABVTEG-QPJJXVBHSA-N 125.171 1.229 30 50 ADEA Cc1ccccc1CNC(=O)CC#N 48265901 NXYAIOQQHKBFOH-UHFFFAOYSA-N 188.230 1.525 30 50 ADEA in-vitro C#CCCN1CCSC(C)(C)C1 135080862 XYMYJQKDTALHQR-UHFFFAOYSA-N 183.320 1.837 30 50 ADEA N#Cc1cnc2cccc(O)c2c1 238726895 OFWJAZNSMSFYCE-UHFFFAOYSA-N 170.171 1.812 30 50 ADEA CC(=O)Nc1nc(C(C)=NO)cs1 252466767 JQPXCCHSMJYNBI-UHFFFAOYSA-N 199.235 1.300 30 50 ADEA N#CC1(N)CC2(CCC2)C1 259714355 VYPAIICZHCYNRP-UHFFFAOYSA-N 136.198 1.172 30 50 ADEA CC[C@H](CC#N)NC(=O)[C@]1(C)C[C@H]1F 399328580 LRPHEBRIZPMETH-NQMVMOMDSA-N 198.241 1.543 30 50 ADEA N#Cc1cccc(N)c1 388409 NJXPYZHXZZCTNI-UHFFFAOYSA-N 118.139 1.140 30 50 ADEA in-vitro N#Cc1ccc(O)cc1 388759 CVNOWLNNPYYEOH-UHFFFAOYSA-N 119.123 1.264 30 50 ADEA in-vivo N#Cc1ccc(F)nc1 19616136 VRLVOMUVHHHJHB-UHFFFAOYSA-N 122.102 1.092 30 50 ADEA in-vitro CC1(C)CCO[C@@H]1C=O 95704727 YDIXEHYJZGSBOJ-ZCFIWIBFSA-N 128.171 1.000 30 50 ADEA O=CC1C2(CC2)C12CC2 135686411 UEKVKRRJOCIUOX-UHFFFAOYSA-N 122.167 1.376 30 50 ADEA in-vitro Cc1nsc(Cl)c1C#N 144215859 HMGYCNGIPRCGJE-UHFFFAOYSA-N 158.613 1.977 30 50 ADEA in-vitro O=CC1CCN(C2CCC2)CC1 213912849 NNEINOCBKRWDSJ-UHFFFAOYSA-N 167.252 1.450 30 50 ADEA C#CC(C)(C)O[C@@H]1CCCCO1 399387 IVDREIWJWDVUGO-SECBINFHSA-N 168.236 1.941 30 50 ADEA in-vitro N#CCc1nnc2n1CCCCC2 3885173 PSFLXSYUOJMEQK-UHFFFAOYSA-N 176.223 1.071 30 50 ADEA in-vitro CC(C)(C)OC(=O)NC1(C#N)CCC1 57217703 RPZIGBCMWSPPGF-UHFFFAOYSA-N 196.250 1.957 30 50 ADEA in-vitro C=CC[C@]1(CN=[N+]=[N-])CCNC1=O 521400444 MQOORTQZMZKYIH-MRVPVSSYSA-N 180.211 1.379 30 50 ADEA N#C[C@H]1CCC=CCC[C@@H]1O 536955580 QXBXWLCMIJWBBQ-BDAKNGLRSA-N 151.209 1.617 30 50 ADEA CC(C)CCS 3860936 GIJGXNFNUUFEGH-UHFFFAOYSA-N 104.218 1.962 30 50 ADEA endogenous,in-man C=C/C(O)=N/[C@H](C#N)CCOC(C)C 328597644 IIHSFXOROIGJBB-VIFPVBQESA-N 196.250 1.836 30 50 ADEA C#CCn1c(=O)oc2ccccc21 405813 BMKFKTFCOJPUGR-UHFFFAOYSA-N 173.171 1.228 30 50 ADEA O/N=C/c1ccccc1F 2163529 YPVOCNRPBFPDLO-WEVVVXLNSA-N 139.129 1.634 30 50 ADEA COc1cc(Cl)nc(C#N)c1 2518227 DGDIAVFIUMNEJB-UHFFFAOYSA-N 168.583 1.615 30 50 ADEA C=C(C)CC[C@@H](O)COCC 3132662 HVFWDJLFVFOHMZ-SECBINFHSA-N 158.241 1.740 30 50 ADEA C#C[C@@H](C)O[C@@H]1CCCCO1 32230328 NCRMIONWUHXVIT-RKDXNWHRSA-N 154.209 1.551 30 50 ADEA CC(C)(C#N)c1ccc([N+](=O)[O-])cn1 65337575 WGTZNLRJXIIZEB-UHFFFAOYSA-N 191.190 1.791 30 50 ADEA in-vitro COc1cc(Cl)cnc1C#N 98179684 MJHZFAJEXKQYBT-UHFFFAOYSA-N 168.583 1.615 30 50 ADEA in-vitro N#C[C@@]12[C@@H]3[C@@H]4[C@H]5C[C@@H]6O[C@H]4[C@@H]([C@H]6[C@@H]51)[C@@H]32 257355548 BEFDSRZPVHRTSU-GHFHIHMXSA-N 185.226 1.035 30 50 ADEA CC[C@@H](C)C(=O)CC=O 306964357 DHYWFWOXKYMNRP-ZCFIWIBFSA-N 128.171 1.191 30 50 ADEA CC(=O)C=C(C)O 1857777545 POILWHVDKZOXJZ-UHFFFAOYSA-N 100.117 1.037 30 50 ADEA CN(C)C=C1C(=O)CC(C)(C)CC1=O 59534 FQROYQHOQIIRBO-UHFFFAOYSA-N 195.262 1.390 30 50 ADEA biogenic,in-vitro C#C[C@](C)(O)C(C)C 2042603 DZNLEQBXXLGELU-ZETCQYMHSA-N 112.172 1.027 30 50 ADEA in-vitro N#C[C@H](Cc1cccs1)C(=O)O 19730214 SEDUNXLMTYIBOP-LURJTMIESA-N 181.216 1.515 30 50 ADEA in-vitro Cc1ccc(C#N)cc1C=O 39061533 MIZNWKAQHCRHAK-UHFFFAOYSA-N 145.161 1.679 30 50 ADEA O=CC(C=O)c1ccc([N+](=O)[O-])cc1 100000555 AXZKOZLDEWIJPX-UHFFFAOYSA-N 193.158 1.076 30 50 ADEA in-vitro COc1cc(C#N)c(C=O)cc1OC 114153111 YNEXSTHJDYEIIP-UHFFFAOYSA-N 191.186 1.388 30 50 ADEA N#Cc1ccccc1[N+](=O)[O-] 164603 SWBDKCMOLSUXRH-UHFFFAOYSA-N 148.121 1.466 30 50 ADEA in-vitro COC(=O)[C@]1(C)O[C@H]1c1ccccc1 147357179 CPPPKJUXIISPJL-GXSJLCMTSA-N 192.214 1.690 30 50 ADEA in-vitro C#C[C@H]1CCCC(=O)C1 196353437 MXEXGWVDPLEEMV-ZETCQYMHSA-N 122.167 1.379 30 50 ADEA in-vitro N#Cc1cnn(-c2ccc(N)cc2)c1 214373395 MUDFGZJCEKNRFZ-UHFFFAOYSA-N 184.202 1.326 30 50 ADEA CN(C)N=Cc1ccc([N+](=O)[O-])cc1 254513403 IPBHNKLEYSNEBU-UHFFFAOYSA-N 193.206 1.490 30 50 ADEA CN(C)c1cc[nH]c(=S)c1C#N 3182533 CUOPYTHMNLDSCL-UHFFFAOYSA-N 179.248 1.682 30 50 ADEA N#Cc1ccc(CO)cc1F 12336554 WLQHJQUGYACADR-UHFFFAOYSA-N 151.140 1.190 30 50 ADEA in-vitro C#C[C@@](C)(O)c1cccc(F)c1 12955509 OUKNBKQFUNTLNT-SNVBAGLBSA-N 164.179 1.666 30 50 ADEA CN(C)C(=O)c1cccc(C#N)c1 19517596 CQUOVARNSKZJGM-UHFFFAOYSA-N 174.203 1.260 30 50 ADEA in-vitro Cc1cc(C#N)ncc1[N+](=O)[O-] 21981937 BATZHWWYNGQYHC-UHFFFAOYSA-N 163.136 1.170 30 50 ADEA in-vitro O=C1/C(=N\O)Cc2ccccc21 97049005 CWEXMSPEUDRDPH-NTMALXAHSA-N 161.160 1.256 30 50 ADEA O=C[C@]12CCCC[C@@H]1C2 137409511 MZICKPWWWFMEFY-HTQZYQBOSA-N 124.183 1.766 30 50 ADEA Cc1cc(C)n2ncc(C#N)c2n1 165942 KKTGTASECSGJJD-UHFFFAOYSA-N 172.191 1.218 30 50 ADEA C=CCc1c(C)nc(C)[nH]c1=O 12652131 FMODGEYCQWJGGC-UHFFFAOYSA-N 164.208 1.115 30 50 ADEA N#CCOc1cc(F)ccc1F 15442719 IGFADUAFKHQKNB-UHFFFAOYSA-N 169.130 1.867 30 50 ADEA C=CCO[C@H](C)C=C 39278650 XEUZTNGBNIEKAX-SSDOTTSWSA-N 112.172 1.764 30 50 ADEA C[C@H](/C(N)=N/O)c1ccccc1 138632253 KFRRAHGTTHZCNG-ZETCQYMHSA-N 164.208 1.537 30 50 ADEA C[C@@H]1O[C@H]1C(=O)Nc1ccc(O)cc1 2325892809 GSNJYAVSCVRGLL-IMTBSYHQSA-N 193.202 1.118 30 50 ADEA COc1cc(C#N)cc(OC)c1OC 388209 OSBQUSPVORCDCU-UHFFFAOYSA-N 193.202 1.584 30 50 ADEA in-vitro C=CC[C@H](O)C(=C)C 2169054 RXPIKCXXXVLDLD-ZETCQYMHSA-N 112.172 1.500 30 50 ADEA N#Cc1nc(Cl)ccc1[N+](=O)[O-] 14982436 XVIHGTRTKQZJAC-UHFFFAOYSA-N 183.554 1.515 30 50 ADEA in-vitro O=C[C@@]1(c2cccc(F)c2)CCOC1 19093035 XCVYIQJSZQHJSE-NSHDSACASA-N 194.205 1.683 30 50 ADEA in-vitro C[C@H](CC=O)NC(=O)c1ccccc1 38337343 FTKBBNPGURMGCH-SECBINFHSA-N 191.230 1.394 30 50 ADEA C=CCOC(=O)c1cc(C)cc(N)c1 39083693 PYJUKVCWIPWWOB-UHFFFAOYSA-N 191.230 1.920 30 50 ADEA in-vitro C[C@]1(c2cccc(F)c2)O[C@H]1C#N 217414254 DJGRJSRRAUSOQH-VHSXEESVSA-N 177.178 1.963 30 50 ADEA CCCON=Cc1cccnc1 254519939 QNBOLLYOPCWBRB-UHFFFAOYSA-N 164.208 1.842 30 50 ADEA C=CCCCC#N 2539655 UNAQSRLBVVDYGP-UHFFFAOYSA-N 95.145 1.866 30 50 ADEA in-vitro N#C[C@@H](CO)c1ccccc1 16477568 CECSYCICKOFJJS-VIFPVBQESA-N 147.177 1.286 30 50 ADEA CCCCCCCCNCCN 22027805 UTPUPJKKYXJFPX-UHFFFAOYSA-N 172.316 1.895 30 50 ADEA in-vitro N#CCc1cccc(Cl)n1 39326120 WJMGOQFPVZDUMV-UHFFFAOYSA-N 152.584 1.801 30 50 ADEA in-vitro O/N=C/c1ccsc1 157006 CPCZUXSHORSJIZ-ZZXKWVIFSA-N 127.168 1.556 30 50 ADEA CCOc1ccc(C#N)cc1 409264 PJRLUGQMEZZDIY-UHFFFAOYSA-N 147.177 1.957 30 50 ADEA in-vitro C#Cc1cccc(C#N)c1 15022012 OFXNEEFXYBSZJQ-UHFFFAOYSA-N 127.146 1.540 30 50 ADEA in-vitro COC(=O)c1cc(OC)ccc1C#N 16697668 YIRZMMZVHCFIAK-UHFFFAOYSA-N 191.186 1.353 30 50 ADEA in-vitro N#Cc1ccc(Br)cn1 330869 DMSHUVBQFSNBBL-UHFFFAOYSA-N 183.008 1.716 30 50 ADEA in-vitro CC(=O)C[n+]1ccc2ccccc2c1 2810095 WTIZTNTYJOITTQ-UHFFFAOYSA-N 186.234 1.716 30 50 ADEA C#CCN1[C@H](C)CCC[C@H]1C 19706640 DPJZDPSCRBSNAT-NXEZZACHSA-N 151.253 1.883 30 50 ADEA c1ccc2c(OC[C@@H]3CO3)noc2c1 35287455 VDKDXDWRTWABCC-ZETCQYMHSA-N 191.186 1.605 30 50 ADEA in-vitro C=C1[C@@H](OC)[C@@H]2CCCC(=O)[C@H]12 71786611 BPXQGLQCOIEVBN-SZEHBUNVSA-N 166.220 1.557 30 50 ADEA N#C[C@@H]1CC(F)(F)CCC1=O 72265874 WLHNLGVPTGIFAJ-YFKPBYRVSA-N 159.135 1.514 30 50 ADEA in-vitro O/N=C/Cc1ccccc1 95628042 CXISHLWVCSLKOJ-VQHVLOKHSA-N 135.166 1.689 30 50 ADEA in-vitro O/N=C/c1cccs1 4582794 GASLBPLHYRZLLT-GQCTYLIASA-N 127.168 1.556 30 50 ADEA in-vitro CC1CCN(CC#N)CC1 19512239 JPCZNTKWDQCTTC-UHFFFAOYSA-N 138.214 1.242 30 50 ADEA N#CC1(NCc2ccccc2)COC1 83824314 YBAZJRCFQHYLNL-UHFFFAOYSA-N 188.230 1.069 30 50 ADEA in-vitro Cc1cccc(C(=O)CC=O)c1 202991690 QIQMPLTVLFFRKV-UHFFFAOYSA-N 162.188 1.767 30 50 ADEA C#Cc1cnc(OC(F)(F)F)cn1 306423405 BKEPMGXOOFEYSZ-UHFFFAOYSA-N 188.108 1.357 30 50 ADEA in-vitro C[C@@]1(c2ccc(F)cc2)O[C@@H]1C#N 307396698 SHJHDSPOGFHUPB-ZJUUUORDSA-N 177.178 1.963 30 50 ADEA C/C=C/C(=O)N[C@H]1CCCC[C@@H]1C#N 1775994848 QRCLYAQZQKQTDM-VYXGOUPGSA-N 192.262 1.761 30 50 ADEA C1=CCC[C@@H]2O[C@H]2CC1 6068557 YWFPXWMSGJXUFS-YUMQZZPRSA-N 124.183 1.884 30 50 ADEA in-vitro CN(C)/C=N/C(=O)c1ccco1 95221274 XHCUSZQFJWHAPU-RMKNXTFCSA-N 166.180 1.010 30 50 ADEA CC(C)[C@@H]1CCCC/C1=N\NC(=N)N 122017161 WADKBMAKHMFRNN-AXPYHWFSSA-N 196.298 1.672 30 50 ADEA C=C[C@]12[C@H]3[C@@H]4C[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@@H]42 252016308 VSFKHPHGUHFNTH-YOUPPHKHSA-N 144.217 1.930 30 50 ADEA N/N=C/c1ccc(Cl)nc1Cl 675050348 BNNSTJHRZJXMCO-XCVCLJGOSA-N 190.033 1.681 30 50 ADEA C=CCCOC(C)=O 1601431 IEKXSSZASGLISC-UHFFFAOYSA-N 114.144 1.126 30 50 ADEA in-vitro Cc1ccnc(Cl)c1C#N 21982050 BXUFVXSRHLSIMN-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1CC[C@H]1C#N 21983363 WUFVFANOTQZHBP-ZETCQYMHSA-N 182.223 1.519 30 50 ADEA ON=Cc1cc(F)cc(F)c1 242574898 NINQBDWXDZJNJQ-UHFFFAOYSA-N 157.119 1.773 30 50 ADEA CC[C@@H](C)C#CC(=O)OC 44559764 QGJBPDARCSCDGO-SSDOTTSWSA-N 140.182 1.209 30 50 ADEA N#Cc1cccc(OCCCN)c1 50888576 ICIHMVWGUZWIDU-UHFFFAOYSA-N 176.219 1.286 30 50 ADEA in-vitro N#Cc1ncc([N+](=O)[O-])cc1Cl 71618006 ZPYPZNSCPXMRDZ-UHFFFAOYSA-N 183.554 1.515 30 50 ADEA in-vitro CC1=CC(=O)[C@@]2(C)CC[C@H]1C2=O 101082956 UXOHDOBUAHVWPG-GMSGAONNSA-N 164.204 1.501 30 50 ADEA C#CCCCOc1cc(C#N)ccn1 263623759 KMVRXUYCDRBBLK-UHFFFAOYSA-N 186.214 1.745 30 50 ADEA C#CC(=O)N1CCC2(CCCC2)CC1 606263843 GMQRASZHJZQBGE-UHFFFAOYSA-N 191.274 1.802 30 50 ADEA N#Cc1cc(Br)ccn1 65167 CZXDCTUSFIKLIJ-UHFFFAOYSA-N 183.008 1.716 30 50 ADEA in-vitro N#Cc1cc(F)ccc1F 407108 OJTMHIMQUQOLJV-UHFFFAOYSA-N 139.104 1.836 30 50 ADEA in-vitro C[C@@]1(COCc2ccccc2)CO1 4800739 BPAMGLPHDPDNJE-LLVKDONJSA-N 178.231 1.992 30 50 ADEA COC[C@H]1O[C@@H]1C#CC(C)(C)C 22015077 KLAQTVLFWNVZIT-RKDXNWHRSA-N 168.236 1.450 30 50 ADEA N#Cc1cc(Cl)nc(Cl)n1 64033890 HLAOENZTDMPYNY-UHFFFAOYSA-N 173.990 1.655 30 50 ADEA in-vitro N#CCN1CCC(C(F)(F)F)CC1 83879688 MKLVIKXYXLNLJF-UHFFFAOYSA-N 192.184 1.784 30 50 ADEA O/N=C1\C[C@H]2CC[C@H]1C2 100455083 RPGSLIJSBHTVPW-PNWKWMBTSA-N 125.171 1.637 30 50 ADEA in-vitro N#Cc1cccc2nonc12 115390733 QWEPUZNRFNUXQM-UHFFFAOYSA-N 145.121 1.094 30 50 ADEA Oc1cccc2c1C[C@H]1O[C@H]1C2 139098175 PBXHQVCPIWPYOZ-VHSXEESVSA-N 162.188 1.258 30 50 ADEA N#C[C@@H](C=O)c1ccccc1 166005 MGDKAIHGKFPFTO-VIFPVBQESA-N 145.161 1.493 30 50 ADEA in-vitro N#Cc1ccc([N+](=O)[O-])c(O)c1 21985385 JHNIFYUIFUWEFO-UHFFFAOYSA-N 164.120 1.172 30 50 ADEA N#Cc1ccc(-c2cccc(=O)[nH]2)cc1 65337671 CFHFDLIQRSYELI-UHFFFAOYSA-N 196.209 1.914 30 50 ADEA in-vitro Cc1ncc(Cl)cc1C#N 82046827 VBUXHVXTMHAYNT-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA in-vitro C1C[C@H]2C[C@H]1[C@]13O[C@@H]1C1(CC1)[C@@H]1O[C@]213 100972639 NYELFMWQMLIHSR-FNFJRLRISA-N 190.242 1.485 30 50 ADEA N#Cc1ccc(CCC(=O)O)c(F)c1 140137584 UYFHEDUDZUHCBI-UHFFFAOYSA-N 193.177 1.715 30 50 ADEA COc1ccccc1[C@]1(C)O[C@H]1C#N 306296135 BYTSPOZCECMTGV-QWRGUYRKSA-N 189.214 1.833 30 50 ADEA O=C[C@@H]1CC[C@@H]2COCC[C@H]2C1 307160515 WGJLNJYLCFSLRF-KXUCPTDWSA-N 168.236 1.638 30 50 ADEA O=C(O)/C=C/C(=O)c1ccc(F)cc1 65213 CMSWGWOQRTZZAS-AATRIKPKSA-N 194.161 1.649 30 50 ADEA C=C(C)[C@@](C)(O)C#CCN(CC)CC 2485645 DLMKNOVJWMVIGR-LBPRGKRZSA-N 195.306 1.659 30 50 ADEA COC(=O)c1ccc(C#N)cc1C 83406814 PDQNYPAJSAVURS-UHFFFAOYSA-N 175.187 1.653 30 50 ADEA in-vitro NC1[C@H]2CC3C[C@H]1CC(S)(C3)C2 100493652 RBDBARPFGOPGFZ-NCVQKCBWSA-N 183.320 1.822 30 50 ADEA COc1ccc(F)cc1CC#N 1732075 BHJFTJPFOVONOM-UHFFFAOYSA-N 165.167 1.900 30 50 ADEA N#CCc1cc(F)ccc1[N+](=O)[O-] 2026682 YETOJTGGLXHUCS-UHFFFAOYSA-N 180.138 1.800 30 50 ADEA CC[C@H](C)COS(C)(=O)=O 2539457 BANBAERELZGEAJ-LURJTMIESA-N 166.242 1.009 30 50 ADEA N#Cc1ccc2c(c1)CCNC2 35571313 RKWNQODBLXZUES-UHFFFAOYSA-N 158.204 1.204 30 50 ADEA in-vitro C=CCC(C)(C)C(=O)OC 36419683 HNCKDIDOYWCKQW-UHFFFAOYSA-N 142.198 1.762 30 50 ADEA in-vitro Cc1cnc(Cl)c(C#N)c1 39218856 ABDCRTUCXNUXMA-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA in-vitro O=C(O)[C@H](Cc1ccccc1)/N=C/O 82056149 NSTPXGARCQOSAU-VIFPVBQESA-N 193.202 1.269 30 50 ADEA endogenous,in-vitro C(C[C@@H]1O[C@H]1C[C@@H]1CO1)C[C@@H]1CO1 95811667 HMEICDIGPORGFI-IMSYWVGJSA-N 184.235 1.112 30 50 ADEA CSC(C)(C)CC=O 196276056 ACLCZPCTIIRMGJ-UHFFFAOYSA-N 132.228 1.717 30 50 ADEA COc1ccc(C#N)cc1OC 336934 OSEQIDSFSBWXRE-UHFFFAOYSA-N 163.176 1.575 30 50 ADEA in-vitro N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1668454 SSDNULNTQAUNFQ-UHFFFAOYSA-N 193.118 1.375 30 50 ADEA in-vitro C=C(C)COC(C)=O 1845661 IVKYUXHYUAMPMT-UHFFFAOYSA-N 114.144 1.126 30 50 ADEA in-vitro N#Cc1cccc(CO)c1 2379536 PCOFIIVWHXIDGT-UHFFFAOYSA-N 133.150 1.051 30 50 ADEA in-vitro C#CCOc1cccnc1 34545586 MTUGIDMNLBLLAB-UHFFFAOYSA-N 133.150 1.094 30 50 ADEA in-vitro Cc1c[nH]c(C#N)c1C 45802980 ZWOGGXFFTJGUPG-UHFFFAOYSA-N 120.155 1.503 30 50 ADEA C#Cc1ccc(Cl)cn1 72265845 MDWHTKFYMVXXFX-UHFFFAOYSA-N 137.569 1.716 30 50 ADEA in-vitro C=C1CC2(C1)OCCO2 95743280 BUGVIFWXQMWTSD-UHFFFAOYSA-N 126.155 1.080 30 50 ADEA in-vitro CCC1=C(O)C(=O)[C@@H](C)O1 95942587 QJYOEDXNPLUUAR-SCSAIBSYSA-N 142.154 1.154 30 50 ADEA in-vitro CN(C)C=Nc1ccccc1C#N 253388791 DZVOLCHPUOIJJV-UHFFFAOYSA-N 173.219 1.780 30 50 ADEA N#Cc1ccc(C(=O)O)cc1 331775 ADCUEPOHPCPMCE-UHFFFAOYSA-N 147.133 1.256 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1CC[C@@H](C#N)C1 2549346 VDDMCMFPUSCJNA-QMMMGPOBSA-N 196.250 1.767 30 50 ADEA C=CCNCc1ccccc1OC 8496013 WKCUGNKUUPQOID-UHFFFAOYSA-N 177.247 1.971 30 50 ADEA O=C1C=C[C@@H]2CC[C@H]2CC1 17891047 HLBFWPMIPLQDFY-YUMQZZPRSA-N 136.194 1.932 30 50 ADEA C[C@H](C#N)O[C@@H]1CCCCO1 44126248 DZRCMYKHYHXEAJ-HTQZYQBOSA-N 155.197 1.442 30 50 ADEA N#Cc1nccc(Br)n1 44136902 IPBOWNBJKYDXQB-UHFFFAOYSA-N 183.996 1.111 30 50 ADEA C=CCOC(=O)CCC 1561518 RMZIOVJHUJAAEY-UHFFFAOYSA-N 128.171 1.516 30 50 ADEA endogenous,in-man COC(=O)CC(=O)C=C(Cl)Cl 3075327 GPCRARQCGUBRIQ-UHFFFAOYSA-N 197.017 1.438 30 50 ADEA C#C[C@H](C)NC(=O)OC(C)(C)C 34413431 AMWSEGBTTPQUKW-ZETCQYMHSA-N 169.224 1.533 30 50 ADEA in-vitro CC1=CC(=O)[C@H]2CCC[C@@H]12 101093167 KQXVMZLQDJERBA-YUMQZZPRSA-N 136.194 1.932 30 50 ADEA C=C(CC(C)C)C(=O)OC 142415545 FVAWMVZVWUHHOB-UHFFFAOYSA-N 142.198 1.762 30 50 ADEA in-vitro CC(C)(C)[C@]1(C)O[C@@H]1C#N 307376128 VESCPZYUACEXSK-HTRCEHHLSA-N 139.198 1.714 30 50 ADEA C=CCNc1nnc(S)s1 1883459 LJMZTBZTHWQFST-UHFFFAOYSA-N 173.266 1.425 30 50 ADEA in-vitro O=C[C@]12CCCC[C@H]1CCC(=O)O2 43762827 KURDGKUKKYHGNC-WCBMZHEXSA-N 182.219 1.451 30 50 ADEA CN/N=C/c1ccccc1F 59159130 GMIIRRQEKZETJF-IZZDOVSWSA-N 152.172 1.379 30 50 ADEA N#Cc1cc(F)c(F)c(F)c1 389548 XFKYJMGXZXJYBS-UHFFFAOYSA-N 157.094 1.976 30 50 ADEA in-vitro N#Cc1cnc(Cl)s1 1399115 BAFLVXULMMAKMM-UHFFFAOYSA-N 144.586 1.668 30 50 ADEA in-vitro C=C[C@@]1(C)CC[C@H](C(C)(C)O)O1 4521640 BRHDDEIRQPDPMG-SCZZXKLOSA-N 170.252 1.881 30 50 ADEA endogenous,in-man CCc1ccc(C#N)[nH]1 34060336 JJHPJKNNGFQBAL-UHFFFAOYSA-N 120.155 1.449 30 50 ADEA in-vitro COc1ccc(CC(=O)O)c(C#N)c1 98181712 JVYVOEJCUPVLEQ-UHFFFAOYSA-N 191.186 1.194 30 50 ADEA C/C=C/C(=O)CC(=O)OCC 136037759 GAWHNZKGIRQKAX-HWKANZROSA-N 156.181 1.085 30 50 ADEA CC1(C)OB(C2(N)CC2)OC1(C)C 642882389 VQMMHKGCAFECHD-UHFFFAOYSA-N 183.060 1.109 30 50 ADEA CNCc1cccc(C#N)c1 6481831 KBRCDVSFCMVQSN-UHFFFAOYSA-N 146.193 1.278 30 50 ADEA in-vitro OCC#Cc1ccccc1 16053620 NITUNGCLDSFVDL-UHFFFAOYSA-N 132.162 1.030 30 50 ADEA in-vitro CC(C)CNCCCC#N 20036826 MEMYCVIKKVOYTH-UHFFFAOYSA-N 140.230 1.536 30 50 ADEA O=C[C@H]1C(=O)Nc2ccc(Cl)cc21 100150773 RBNCTFLGZDZZSN-SSDOTTSWSA-N 195.605 1.575 30 50 ADEA in-vitro C[Si](C)(C)C#CC(=O)[C@H]1CCCO1 169999197 SPKJLVYVPHNBNM-SNVBAGLBSA-N 196.322 1.615 30 50 ADEA in-vitro Cc1c2cccc(C#N)c2nn1C 219432939 GQTUCZLCMGTKIL-UHFFFAOYSA-N 171.203 1.753 30 50 ADEA C(=N/N1CCOCC1)\c1cccs1 369747 DXLHCIZOUWVKKS-CSKARUKUSA-N 196.275 1.414 30 50 ADEA Cc1cccc2c(=O)[nH]c(CC#N)nc12 5446435 ZKYWJCQFQKCWAS-UHFFFAOYSA-N 199.213 1.298 30 50 ADEA in-vitro N#CCc1ccc(Cl)cn1 44369230 QTWRIBCYEVDIBA-UHFFFAOYSA-N 152.584 1.801 30 50 ADEA CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N\O 100440658 YRNPDSREMSMKIY-HAKKTOSXSA-N 181.235 1.842 30 50 ADEA Cc1cc([N+](=O)[O-])c(C#N)n1C 261493615 FYBBNIQIJUSXFZ-UHFFFAOYSA-N 165.152 1.113 30 50 ADEA Cc1cc(C)n(CCC#N)n1 2565664 ICIVXBSKIBYPHR-UHFFFAOYSA-N 149.197 1.414 30 50 ADEA in-vitro N#CCn1ccc(=O)c2ccccc21 40162869 WGARQRPOAGYPMJ-UHFFFAOYSA-N 184.198 1.525 30 50 ADEA COc1cccc2[nH]nc(C#N)c12 89195819 SMRHMSROBNZWIA-UHFFFAOYSA-N 173.175 1.443 30 50 ADEA C=C1COC[C@H]1NC(=O)OC(C)(C)C 950756033 CPDXHSYBYUORBI-MRVPVSSYSA-N 199.250 1.466 30 50 ADEA N#CC/C=C/CC#N 1718503 BSVZXPLUMFUWHW-OWOJBTEDSA-N 106.128 1.370 30 50 ADEA in-vitro CN(CCO)C1=CC(=O)CC(C)(C)C1 4419471 POFHGRGCONVFCZ-UHFFFAOYSA-N 197.278 1.184 30 50 ADEA N#Cc1ccc(C(=O)O)cc1[N+](=O)[O-] 75629647 JVPRJKPSKHSUDO-UHFFFAOYSA-N 192.130 1.165 30 50 ADEA in-vitro COC(=O)c1cccc(C)c1C#N 83255228 OINKWIOPYXLZJJ-UHFFFAOYSA-N 175.187 1.653 30 50 ADEA in-vitro N#CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 100084100 ZIYYHYDFGKXORA-NKVNRFPTSA-N 177.247 1.841 30 50 ADEA in-vitro CC(C)(C#N)C[C@@H]1CO1 521399202 OJIIVCJYDVIJJI-ZCFIWIBFSA-N 125.171 1.325 30 50 ADEA COc1ccccc1CC#N 406907 DWJKILXTMUGXOU-UHFFFAOYSA-N 147.177 1.761 30 50 ADEA in-vitro N#CCCS(=O)(=O)c1ccccc1 1696832 OVZPZPVSUAKTCM-UHFFFAOYSA-N 195.243 1.374 30 50 ADEA in-vitro CC1(C)CC[C@@H](C#N)C1=O 36455707 AEQAVKREMWDWAE-LURJTMIESA-N 137.182 1.515 30 50 ADEA in-vitro C#Cc1ccc(CC(=O)O)cc1 143689706 CHUNGOPSLGEUGA-UHFFFAOYSA-N 160.172 1.295 30 50 ADEA N#CC[S@@](=O)CCc1ccccc1 197163947 HUICISWABZOHQP-ZDUSSCGKSA-N 193.271 1.501 30 50 ADEA C#CCN1CCC(c2cc[nH]n2)CC1 750486600 METKIBJQENBBHN-UHFFFAOYSA-N 189.262 1.222 30 50 ADEA CC1=CC(=O)[C@H]2CCC[C@H]12 43214749 KQXVMZLQDJERBA-SFYZADRCSA-N 136.194 1.932 30 50 ADEA COC(OC)[C@@H]1CC=C(C)C(=O)C1 45071381 APSYVGIRVKDAGX-MRVPVSSYSA-N 184.235 1.531 30 50 ADEA C#CC[C@@H](CO)NCc1ccoc1C 585118479 QDRQSWJTNQTVMH-NSHDSACASA-N 193.246 1.062 30 50 ADEA CCOC1=CC(=O)CC1 395538 SUQNVCCJLBQVEI-UHFFFAOYSA-N 126.155 1.270 30 50 ADEA C=CCc1cc(C=O)cc(OC)c1O 1461676 IJGXTTPJTDSRBO-UHFFFAOYSA-N 192.214 1.942 30 50 ADEA in-vitro C#Cc1ccccc1C(=O)OC 1631806 LBMDZNOARBBHHG-UHFFFAOYSA-N 160.172 1.455 30 50 ADEA in-vitro C#Cc1ccnc(Cl)c1 37593997 DLEWWBKXDRBGRF-UHFFFAOYSA-N 137.569 1.716 30 50 ADEA in-vitro C#CCCCN1CCC(=O)CC1 163113809 PYEVJJWHQOMLIT-UHFFFAOYSA-N 165.236 1.065 30 50 ADEA ON=Cc1c[nH]c2ccccc12 252369913 BWEFEUTYNRSOKX-UHFFFAOYSA-N 160.176 1.976 30 50 ADEA C=C/C(O)=N/[C@@H](CO)c1ccsc1 328597248 GFXUHIZYLJFBQI-QMMMGPOBSA-N 197.259 1.924 30 50 ADEA C=CCOC(=O)CC(C)C 1561524 HOMAGVUCNZNWBC-UHFFFAOYSA-N 142.198 1.762 30 50 ADEA endogenous,in-man Cc1cc(C)n(CCC=O)n1 8549354 YRWRIZNHJBFNDL-UHFFFAOYSA-N 152.197 1.089 30 50 ADEA in-vitro COc1cc(F)cc(CC#N)c1 16158699 VWYCYRCMXIAREJ-UHFFFAOYSA-N 165.167 1.900 30 50 ADEA in-vitro C=CCN[C@H](CN1CCCC1)C(C)C 38536709 VIAFJVURSLZBJK-GFCCVEGCSA-N 196.338 1.882 30 50 ADEA in-vitro N#Cc1cncc(Br)n1 40448309 QCDKRPNGGXLBOQ-UHFFFAOYSA-N 183.996 1.111 30 50 ADEA in-vitro CC[C@H](C)C#CC(=O)OC 44559766 QGJBPDARCSCDGO-ZETCQYMHSA-N 140.182 1.209 30 50 ADEA C#Cc1cc(F)ccc1F 62605351 LKUGAEKNPIPMED-UHFFFAOYSA-N 138.116 1.946 30 50 ADEA in-vitro CCOc1ncnc2ccc(C#N)cc12 306145294 ARBIUFZVGJEHHC-UHFFFAOYSA-N 199.213 1.900 30 50 ADEA in-vitro C[C@@H](C#N)CN[C@H]1CCC[C@H]2C[C@H]21 306769085 QFJIUAAPJXOJPT-MMWGEVLESA-N 178.279 1.924 30 50 ADEA C=C[C@@]1(C)CC[C@H](O)O1 36458529 BIJAVMAZHUQEJX-RQJHMYQMSA-N 128.171 1.060 30 50 ADEA CC(C)(O)C#CC(F)(F)F 71196137 IIOFWFJGDJXJJG-UHFFFAOYSA-N 152.115 1.323 30 50 ADEA C=C[C@H](O)[Si](C)(C)C 169795046 BBLGXBVGDKCXQQ-ZCFIWIBFSA-N 130.263 1.411 30 50 ADEA N#CCc1cc(F)c([N+](=O)[O-])c(F)c1 260725142 NJHMSUSDGPCQBT-UHFFFAOYSA-N 198.128 1.939 30 50 ADEA C=C/C(O)=N/[C@H](CC(=N)O)C1CC1 328599792 UFNQANLUNHLNKE-SSDOTTSWSA-N 182.223 1.833 30 50 ADEA COc1cccc(CC#N)c1 153293 LXKNAUOWEJWGTE-UHFFFAOYSA-N 147.177 1.761 30 50 ADEA in-vitro C/C(=N/O)C(F)F 16082659 VNWVMFRXDOXYPP-KXFIGUGUSA-N 109.075 1.102 30 50 ADEA COCCOc1ccc(C#N)cc1 19515150 SISNRWJOVBGIJH-UHFFFAOYSA-N 177.203 1.583 30 50 ADEA in-vitro COc1ccc(C#N)cc1C 34108788 NMVJHSDSGDKQIR-UHFFFAOYSA-N 147.177 1.875 30 50 ADEA in-vitro CC1=CCC[C@@H](C)C1=O 34615623 OBDPTOBECPVDMB-SSDOTTSWSA-N 124.183 1.932 30 50 ADEA CC1=CC(=O)[C@@H]2CCC[C@H]12 43214750 KQXVMZLQDJERBA-HTQZYQBOSA-N 136.194 1.932 30 50 ADEA N#Cc1cccc2c1CNCC2 44137610 VJRSNTBWCLOWAP-UHFFFAOYSA-N 158.204 1.204 30 50 ADEA N#Cc1cc(Cl)c(N)c([N+](=O)[O-])c1 95496143 OKYSJENLFHYHHB-UHFFFAOYSA-N 197.581 1.702 30 50 ADEA in-vitro ON=Cc1ccc2c(c1)CCO2 242548034 KZPPLHLNEOMCIV-UHFFFAOYSA-N 163.176 1.430 30 50 ADEA Cc1cc(C#N)nc(C2CC2)n1 409437633 HWXYNYOSKPPUPV-UHFFFAOYSA-N 159.192 1.534 30 50 ADEA N#Cc1cc(C(F)(F)F)ccn1 16159523 CNUSUSDRUJDLFU-UHFFFAOYSA-N 172.109 1.972 30 50 ADEA in-vitro NC1=CC(=O)C[C@H](c2ccccc2)C1 19702707 VMMNLWBJTKNPSZ-SNVBAGLBSA-N 187.242 1.976 30 50 ADEA in-vitro C[C@H](CC=O)NC(=O)OC(C)(C)C 39091084 GIQHYOAEOMSKKV-SSDOTTSWSA-N 187.239 1.489 30 50 ADEA N#Cc1nc2cc[nH]c2cc1F 144636580 QCZCXCYQIACJTQ-UHFFFAOYSA-N 161.139 1.574 30 50 ADEA N#CC1CC2(CC2)C1 196221860 ALEHCHMDJFQQAJ-UHFFFAOYSA-N 107.156 1.700 30 50 ADEA in-vitro N#Cc1coc2ccc(F)cc2c1=O 404050 FUKHLJHJAQNLJO-UHFFFAOYSA-N 189.145 1.804 30 50 ADEA in-vitro N#Cc1cnc(Cl)c(F)c1 38536925 RDXGTBCVXXDZSO-UHFFFAOYSA-N 156.547 1.746 30 50 ADEA in-vitro CCC[C@]1(C)O[C@@H]1C#N 143850241 WRHJTRMKXAMWMX-RQJHMYQMSA-N 125.171 1.468 30 50 ADEA Cc1ccc(C#N)o1 403421 XGCRBVWSFYTMEC-UHFFFAOYSA-N 107.112 1.460 30 50 ADEA in-vitro N#Cc1ccc(C(=O)O)c(F)c1 2243315 KEJMSTJTAWACNI-UHFFFAOYSA-N 165.123 1.396 30 50 ADEA in-vitro N#Cc1ccc(CN)cc1 5840701 LFIWXXXFJFOECP-UHFFFAOYSA-N 132.166 1.017 30 50 ADEA biogenic,in-vitro CCOC(=O)[C@H]1C=C[C@H](/C=N/O)C1 43762810 FZVZFWMBGGUNRT-WOHCZSAUSA-N 183.207 1.202 30 50 ADEA CC#CC(=O)N[C@@H](C)c1ncc(C)o1 801184919 INUNLHJTOAOEOL-QMMMGPOBSA-N 192.218 1.184 30 50 ADEA C=CC[C@H](O)/C=C\C 4582346 SIYWFIPUQCEZII-NGAMADIESA-N 112.172 1.500 30 50 ADEA CC(C)CS 5008005 BDFAOUQQXJIZDG-UHFFFAOYSA-N 90.191 1.572 30 50 ADEA endogenous,in-man C/C(=N\O)c1ccccc1 12358696 JHNRZXQVBKRYKN-VQHVLOKHSA-N 135.166 1.885 30 50 ADEA in-vitro COc1ccc(C#N)c(N)c1 15780493 AUCDLHDDGNGDHD-UHFFFAOYSA-N 148.165 1.149 30 50 ADEA in-vitro N#Cc1cccc(C2OCCO2)c1 38312366 BYKDCLKZFBKIBQ-UHFFFAOYSA-N 175.187 1.604 30 50 ADEA COc1cccc(C=NO)c1 252370138 VDCBJAPSEUTPTQ-UHFFFAOYSA-N 151.165 1.503 30 50 ADEA COc1cc2c(cc1OC)[C@@H](C#N)C2 1564833 HJTHVTHXHHFXMJ-MRVPVSSYSA-N 189.214 1.867 30 50 ADEA in-vitro C#C[C@@H](O)CC(C)C 2390339 NTNUBJHPRAMQPC-SSDOTTSWSA-N 112.172 1.027 30 50 ADEA in-vitro N#C[C@H](N)c1ccccc1 19230194 JTIHSSVKTWPPHI-QMMMGPOBSA-N 132.166 1.210 30 50 ADEA in-vitro C#C[C@@H](C)O[C@H]1CCCCO1 32230332 NCRMIONWUHXVIT-BDAKNGLRSA-N 154.209 1.551 30 50 ADEA C=COCC(=C)C 34199630 GBHHYHNRBWGLBL-UHFFFAOYSA-N 98.145 1.723 30 50 ADEA C1=CCCC2(CC1)CO2 43198625 FWNNZZOSIMCPKL-UHFFFAOYSA-N 124.183 1.886 30 50 ADEA O=C1C=CC[C@@H]2C[C@@H]2CC1 45071016 WJRLSGWVMYQFRO-SFYZADRCSA-N 136.194 1.932 30 50 ADEA ON=Cc1ccc2c(c1)OCCO2 242554639 MQTBKHWWMQAHAF-UHFFFAOYSA-N 179.175 1.266 30 50 ADEA CC#CCN(C)c1ncc(F)cn1 306279504 SIQHJQNSWTZLIZ-UHFFFAOYSA-N 179.198 1.075 30 50 ADEA COC(=O)[C@]1(C=O)CC=CCC1 1772717935 LEYRYSALGQSTPY-SECBINFHSA-N 168.192 1.085 30 50 ADEA N#Cc1cc2ccccc2oc1=O 58019 QKJALQPLNMEDAV-UHFFFAOYSA-N 171.155 1.665 30 50 ADEA biogenic,in-vitro C=C(C)CC 1698512 MHNNAWXXUZQSNM-UHFFFAOYSA-N 70.135 1.973 30 50 ADEA in-vitro C#C[C@@H](O)CCCCC 2030988 VUGRNZHKYVHZSN-MRVPVSSYSA-N 126.199 1.561 30 50 ADEA in-vitro C#CCNCc1ccco1 2314239 CLZVALUILSOXNQ-UHFFFAOYSA-N 135.166 1.002 30 50 ADEA in-vitro COc1cccc(/C=N/O)c1O 85205427 GJDGYWVSQUBDDP-WEVVVXLNSA-N 167.164 1.209 30 50 ADEA C#CCOCCC(=O)OC(C)(C)C 96503427 VDHVLESCKRSEAF-UHFFFAOYSA-N 184.235 1.368 30 50 ADEA in-vitro N#CC1(C[C@H]2CO2)CC1 536948631 BUEBRHPDALUUME-LURJTMIESA-N 123.155 1.079 30 50 ADEA O=C[C@H]1C(=O)C[C@H]2CC[C@H]1C2 725344362 UWABUSVSAKBTMS-BIIVOSGPSA-N 152.193 1.191 30 50 ADEA N#Cc1cccc2c(N)ncnc12 1772575853 WEZYVZZEECYURX-UHFFFAOYSA-N 170.175 1.084 30 50 ADEA Cc1ccc2occ(C#N)c(=O)c2c1 57723 FNRLRLMPBIRUSQ-UHFFFAOYSA-N 185.182 1.973 30 50 ADEA biogenic,in-vitro C=C(C)CN(CC)C1CCN(C)CC1 279504 INBIKHWZWSXTRI-UHFFFAOYSA-N 196.338 1.979 30 50 ADEA C#CCNC(=O)OC(C)(C)C 8614785 DSPYCWLYGXGJNJ-UHFFFAOYSA-N 155.197 1.144 30 50 ADEA in-vitro Cc1cccc(OCC#N)c1 11834397 RHUCKOJKXSCVOW-UHFFFAOYSA-N 147.177 1.897 30 50 ADEA in-vitro N#Cc1cc(F)c(C(=O)O)c(F)c1 34781180 QJDLXGDIYHMIDN-UHFFFAOYSA-N 183.113 1.535 30 50 ADEA in-vitro O/N=C/c1cc(-n2ccnc2)cs1 2325766147 DIJXGMSVDOVIKJ-ONNFQVAWSA-N 193.231 1.742 30 50 ADEA CC#CC(OCC)OCC 407083 FKKVKKSEVMQYER-UHFFFAOYSA-N 142.198 1.409 30 50 ADEA N#C[C@H](Cc1ccc(F)cc1)C(=O)O 16697638 RUBULQHWAXSBOK-QMMMGPOBSA-N 193.177 1.593 30 50 ADEA in-vitro CN(C)C1=C2C=CC=C2C(=O)C1 66103253 YVUGMOUACPMBME-UHFFFAOYSA-N 161.204 1.271 30 50 ADEA C=C(Cl)CN1CCCC1 96026969 FLQGXCIKROQMRD-UHFFFAOYSA-N 145.633 1.835 30 50 ADEA CC1(C)CCCC/C1=N/N 102319739 HGFFOLKBDKMZHU-YFHOEESVSA-N 140.230 1.901 30 50 ADEA CN(C)/C=C/C(=O)c1ccncc1 109844 JZGHSXBVKSMAKH-VMPITWQZSA-N 176.219 1.340 30 50 ADEA in-vitro COc1cccc(F)c1CC#N 2567366 IHTMDGUTWAQZBU-UHFFFAOYSA-N 165.167 1.900 30 50 ADEA in-vitro OCCCCCCS 4501369 UGZAJZLUKVKCBM-UHFFFAOYSA-N 134.244 1.469 30 50 ADEA O=C1C=C[C@@H]2CC[C@@H]2CC1 17891049 HLBFWPMIPLQDFY-JGVFFNPUSA-N 136.194 1.932 30 50 ADEA C=C(CC(=O)O)C(=O)OC(C)(C)C 145227257 GGLBOGJDDIJGCW-UHFFFAOYSA-N 186.207 1.359 30 50 ADEA C=Cc1cccc(C#N)n1 211732499 GTXOXPYWCWBYAQ-UHFFFAOYSA-N 130.150 1.596 30 50 ADEA C=CCOC(=O)[C@@H]1C[C@@H]2O[C@H]2C[C@@H]1C 254860734 SZOBRFMKKNAYTL-JXUBOQSCSA-N 196.246 1.529 30 50 ADEA in-vitro CO/N=C\c1cccc2[nH]ncc12 1772572564 JZRLEDNORUIKRL-WZUFQYTHSA-N 175.191 1.543 30 50 ADEA C=CC[C@H](C)C(=O)OCC 1850413 BDBGKYIBDXAVMX-ZETCQYMHSA-N 142.198 1.762 30 50 ADEA endogenous,in-man CCOC(=O)Cc1ncccc1C#N 71624024 TXCFZDPPFKCWNV-UHFFFAOYSA-N 190.202 1.059 30 50 ADEA in-vitro N#Cc1cccc(-c2cn[nH]n2)c1 85210733 WTEOJKCYXGSBQC-UHFFFAOYSA-N 170.175 1.343 30 50 ADEA C[C@@H]1CCC[C@@H](C)C1NC(=O)CC#N 335876114 NVCMCLMESRHFNF-RKDXNWHRSA-N 194.278 1.841 30 50 ADEA Cc1ccc(CNC(=O)CC#N)cc1 483462 ICLYDXJODBRAID-UHFFFAOYSA-N 188.230 1.525 30 50 ADEA in-vitro CC[C@](C)(CCC#N)[N+](=O)[O-] 2170710 DEXWSEITJNBBOJ-SSDOTTSWSA-N 156.185 1.736 30 50 ADEA COc1cccc(C(=O)C#N)c1 100172442 XXPLCTVJWFATQO-UHFFFAOYSA-N 161.160 1.401 30 50 ADEA in-vitro N#Cc1ncn(CCC2CCC2)n1 307176738 ZAZBZZIARCEUFM-UHFFFAOYSA-N 176.223 1.340 30 50 ADEA C=C(C)c1cncc2nc[nH]c12 1240835209 OFDTZRMOSKHPJF-UHFFFAOYSA-N 159.192 1.991 30 50 ADEA CS(=O)(=O)c1ccccc1[C@H]1CO1 1536210046 FFHMSWBJPYBIRJ-MRVPVSSYSA-N 198.243 1.161 30 50 ADEA N#CCc1cccs1 388254 CLSHQIDDCJTHAJ-UHFFFAOYSA-N 123.180 1.814 30 50 ADEA in-vitro C[C@@H](O)CC(C)(C)S 14589123 FDBQLLMYSACLPB-RXMQYKEDSA-N 134.244 1.466 30 50 ADEA endogenous,in-man c1ccc(COCC[C@H]2CO2)cc1 15974673 WEEINLJFNLBGTR-NSHDSACASA-N 178.231 1.992 30 50 ADEA in-vitro N#CCc1ccc(Cl)c[n+]1[O-] 96028530 WUUGVFRQWCGUDP-UHFFFAOYSA-N 168.583 1.039 30 50 ADEA CC1(C)CCC[C@@H]2O[C@@H]21 86844103 XNZOPQSTKAYQTI-BQBZGAKWSA-N 126.199 1.964 30 50 ADEA N#Cc1cnnc(Cl)c1 142129516 NSQPONCZGYQHKH-UHFFFAOYSA-N 139.545 1.002 30 50 ADEA C1[C@H]2[C@@H]3C[C@@H]4[C@@H]2[C@@H]2[C@H]1[C@@H]3[C@]1(CO1)[C@@H]24 238860561 ZYGOBDOCEWVODD-QANASDDOSA-N 174.243 1.533 30 50 ADEA in-vitro C=C[C@H](O)c1ccccc1 1664511 MHHJQVRGRPHIMR-VIFPVBQESA-N 134.178 1.906 30 50 ADEA N#Cc1ccnc(Cl)n1 1689926 HXVQPZSXXYOZMP-UHFFFAOYSA-N 139.545 1.002 30 50 ADEA in-vitro Cc1ccnc(C#N)c1 2582041 LQAWSWUFSHYCHP-UHFFFAOYSA-N 118.139 1.262 30 50 ADEA in-vitro N#Cc1cccc(OC[C@H]2CO2)c1 19264986 FUOQXXYHUOKXCY-JTQLQIEISA-N 175.187 1.336 30 50 ADEA CC(C)(C#N)N1CCCC1 19935138 GUGMWCUXIGSRJX-UHFFFAOYSA-N 138.214 1.384 30 50 ADEA in-vitro COC(=O)[C@H]1C(C)=CC(=O)C[C@H]1C 38292806 PFJHRKIZEPYPOQ-APPZFPTMSA-N 182.219 1.331 30 50 ADEA in-vitro C#Cc1cc(C(=O)OC)ccc1F 66325720 PBNKQNYNVRQPJE-UHFFFAOYSA-N 178.162 1.594 30 50 ADEA in-vitro N#Cc1cnc2ccc(Cl)cn12 75568081 PZIUWGQZDDJQMW-UHFFFAOYSA-N 177.594 1.859 30 50 ADEA in-vitro NOC(=O)c1ccc(Cl)cc1 95100059 KZZSHJUUEFFXJQ-UHFFFAOYSA-N 171.583 1.371 30 50 ADEA in-vitro O/N=C\c1ccco1 100009862 UYTMLDBQFLIQJA-XQRVVYSFSA-N 111.100 1.088 30 50 ADEA CSc1ncc(C#N)cc1C#N 169794959 UITCFDHZBSVUOM-UHFFFAOYSA-N 175.216 1.547 30 50 ADEA CC1(C)C[C@@H]1C#N 2379585 CZPCJHBAFHCDRE-RXMQYKEDSA-N 95.145 1.556 30 50 ADEA in-vitro CC(=O)N[C@@](C)(C#N)c1ccccc1 3641738 ZACKFNNGIAQEBM-NSHDSACASA-N 188.230 1.561 30 50 ADEA COc1cc(F)ccc1CC#N 14989257 RUIXXRPYOJHKQZ-UHFFFAOYSA-N 165.167 1.900 30 50 ADEA in-vitro N#C[C@@H](Cc1cccs1)C(=O)O 19730215 SEDUNXLMTYIBOP-ZCFIWIBFSA-N 181.216 1.515 30 50 ADEA in-vitro COC(=O)c1ccc(Cl)c(C#N)c1 95936209 RYYMSFBYYAYGOX-UHFFFAOYSA-N 195.605 1.998 30 50 ADEA O=C1C=CS(=O)(=O)c2ccccc21 6117080 RXBWQAAHJROHAR-UHFFFAOYSA-N 194.211 1.170 30 50 ADEA Cc1cc(C#N)c(C)[nH]1 45802979 BZSMKTGDBPDVAR-UHFFFAOYSA-N 120.155 1.503 30 50 ADEA in-vitro C=C(C)c1cncc(C=O)c1 200609822 DVRXQWGDUXOOJG-UHFFFAOYSA-N 147.177 1.927 30 50 ADEA N#C[C@H]1CCCC[C@H]1C#N 32213871 HJUWHGADIVLYKV-OCAPTIKFSA-N 134.182 1.840 30 50 ADEA in-vitro CSc1ccc(CN)cc1C#N 230278475 ZBJSVEHFWWVDCS-UHFFFAOYSA-N 178.260 1.739 30 50 ADEA C#Cc1ccc2c(c1)CCN2C(C)=O 307100755 HEVSAFYOYCMSJU-UHFFFAOYSA-N 185.226 1.577 30 50 ADEA CC(C)(C)C=O 1589727 FJJYHTVHBVXEEQ-UHFFFAOYSA-N 86.134 1.231 30 50 ADEA in-vitro N#Cc1cc(Br)c[nH]c1=O 12471472 SWTLLSLCDHXNIU-UHFFFAOYSA-N 199.007 1.009 30 50 ADEA in-vitro C=C[C@@H](O)C/C=C\C 43762842 CPGDYOFWPOGTGF-YSCPKTQFSA-N 112.172 1.500 30 50 ADEA CC(=O)/C=C/B1OC(C)(C)C(C)(C)O1 196119808 JXORKYUYGAUCBT-VOTSOKGWSA-N 196.055 1.763 30 50 ADEA CC1(C)OB(C=C2COC2)OC1(C)C 575598067 DIWDQIIXPVPQNZ-UHFFFAOYSA-N 196.055 1.574 30 50 ADEA C=CCOC(=O)C[n+]1cccc(C)c1 3106399 VDTUZBBTKARIDE-UHFFFAOYSA-N 192.238 1.012 30 50 ADEA N#Cc1cc([N+](=O)[O-])c(F)cc1F 3880146 MREZSSGRNNMUKZ-UHFFFAOYSA-N 184.101 1.745 30 50 ADEA in-vitro C#CCN[C@@H](C)c1ccccc1 19459484 UKYMPSBRJNWAAY-JTQLQIEISA-N 159.232 1.970 30 50 ADEA in-vitro C#CCNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 250655801 NWFJOYDRVIHFOA-GARJFASQSA-N 191.274 1.562 30 50 ADEA COc1ccc(C=NO)c(OC)c1 254500140 SFDRVCQSVTYHLU-UHFFFAOYSA-N 181.191 1.512 30 50 ADEA CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H](C=O)C[C@H]21 257119031 UOGMZEGKCNHMBF-QSZMHOAKSA-N 194.274 1.883 30 50 ADEA CCOC(=O)c1ccc(C#N)nc1 15781617 OAUYNMCBOPUJCL-UHFFFAOYSA-N 176.175 1.130 30 50 ADEA in-vitro Cc1ccc(CC#N)cn1 32628157 ZTPNSVPRINUIGX-UHFFFAOYSA-N 132.166 1.456 30 50 ADEA in-vitro C=CC[C@@]1(O)CCC=CCCC1=O 43214772 XUFJSIPJYYAZRL-LLVKDONJSA-N 180.247 1.993 30 50 ADEA CCO/C(=C/C(=O)C(F)(F)F)NC 79387475 UWXRRYIJNKUCMK-GQCTYLIASA-N 197.156 1.215 30 50 ADEA CC(=O)/C=C/C(C)C 100018180 IYMKNYVCXUEFJE-SNAWJCMRSA-N 112.172 1.788 30 50 ADEA Nc1cccc(C=NO)c1 257355519 BAIFPWUZMRFFFX-UHFFFAOYSA-N 136.154 1.077 30 50 ADEA C=CCC(O)(CC=C)[C@H](C)N 286805 JDCZKKQVTDSZTM-QMMMGPOBSA-N 155.241 1.217 30 50 ADEA in-vitro CC(C)CCC=O 1529424 JGEGJYXHCFUMJF-UHFFFAOYSA-N 100.161 1.622 30 50 ADEA endogenous,in-man C#CCO[C@@H]1CCCCO1 1560155 HQAXHIGPGBPPFU-QMMMGPOBSA-N 140.182 1.163 30 50 ADEA in-vitro CCCn1c(O)cc(C)c(C#N)c1=O 2482152 HYCARMRJXWGSON-UHFFFAOYSA-N 192.218 1.144 30 50 ADEA COc1cccc([N+](=O)[O-])c1CC#N 14982985 ULYNKRWNPIYQCQ-UHFFFAOYSA-N 192.174 1.669 30 50 ADEA in-vitro Cc1nc2cc(C#N)ccc2[nH]1 20159588 QPFHANMJUAOJKH-UHFFFAOYSA-N 157.176 1.743 30 50 ADEA in-vitro Cc1c2ccc(C#N)cc2nn1C 95708069 XTTAVCHNDBUURN-UHFFFAOYSA-N 171.203 1.753 30 50 ADEA N#Cc1cnc(F)cc1F 95830361 WSUGGVITUAMXFC-UHFFFAOYSA-N 140.092 1.231 30 50 ADEA C=C[C@@H]1CC[C@H]2O[C@H]2C1 100048169 SLJFKNONPLNAPF-PRJMDXOYSA-N 124.183 1.740 30 50 ADEA in-vitro CC(C)(C)c1cc(C#N)[nH]n1 113487392 IADPOTOXWBEFEP-UHFFFAOYSA-N 149.197 1.579 30 50 ADEA O=C[C@@H]1C[C@@H]2CC[C@@H]2C1 1857781835 NCNZWKBGYDKGCT-RNLVFQAGSA-N 124.183 1.622 30 50 ADEA CCn1cc(C=O)cc1C#N 59270622 NCJZTGAMMGYNHT-UHFFFAOYSA-N 148.165 1.192 30 50 ADEA in-vitro N#Cc1ccc2c(O)cccc2n1 88189769 PBXWFTPUPUVGHW-UHFFFAOYSA-N 170.171 1.812 30 50 ADEA C[C@@]1(Br)C[C@H]1C=O 238472458 BDOOUUOWYSFVTA-CRCLSJGQSA-N 163.014 1.359 30 50 ADEA in-vitro Cc1cccc(NC(=O)/C=N/O)c1 12416773 RWYOYTAQGHQVHA-UXBLZVDNSA-N 178.191 1.394 30 50 ADEA COC1=CCCCC1=O 39237302 KPVZWLCTHWRRNK-UHFFFAOYSA-N 126.155 1.270 30 50 ADEA in-vitro N#CCc1cncn1Cc1ccccc1 54956988 JMMYTVRVOOMPDD-UHFFFAOYSA-N 197.241 1.997 30 50 ADEA in-vitro N#Cc1cccc2nc(N)oc12 97757434 GQZINAYLRIPBEQ-UHFFFAOYSA-N 159.148 1.282 30 50 ADEA N#CCCN=C(S)S 5494313 RMSJJCDCROXHTG-UHFFFAOYSA-N 146.240 1.116 30 50 ADEA C=CCn1nc(C)c(C=O)c1C 33414664 ADAFMKMRZDCHLP-UHFFFAOYSA-N 164.208 1.498 30 50 ADEA in-vitro C[C@H](C#N)CN[C@H]1CCC[C@H]2C[C@H]21 306769087 QFJIUAAPJXOJPT-YTWAJWBKSA-N 178.279 1.924 30 50 ADEA C=C[C@@]1(C)CC[C@@H](C(C)(C)O)O1 391155 BRHDDEIRQPDPMG-WPRPVWTQSA-N 170.252 1.881 30 50 ADEA endogenous,in-man C=CCOC(=O)OCC=C 1562404 JKJWYKGYGWOAHT-UHFFFAOYSA-N 142.154 1.512 30 50 ADEA N#Cc1cc(F)cc(F)c1N 34336135 CNKCTXYYABVMLS-UHFFFAOYSA-N 154.119 1.419 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1CC(CC#N)C1 66340266 QRZNHJHKTCPFAO-UHFFFAOYSA-N 196.250 1.767 30 50 ADEA in-vitro CCN(C(=O)/C=N/O)c1ccccc1 71773167 CTWMBXRRTWYGHK-DHZHZOJOSA-N 192.218 1.500 30 50 ADEA CC1(C)CC(=O)C2=C(C1)OCOC2 211762615 HUUBRACEEYINIU-UHFFFAOYSA-N 182.219 1.634 30 50 ADEA CC1(C)O[C@H]2C[C@@H](C=O)C[C@H]2O1 306215477 HXFXGLDYDRZKAC-RNLVFQAGSA-N 170.208 1.115 30 50 ADEA C[C@H]1CCCC[C@@]1(C)NC(=O)CC#N 306426094 JUQFDBOKRWIYEV-GXSJLCMTSA-N 194.278 1.985 30 50 ADEA COc1ccc([C@]2(C)O[C@@H]2C#N)cc1 306924174 IMOXLRIWRHYLMM-MNOVXSKESA-N 189.214 1.833 30 50 ADEA CCCC[C@H](C#N)SCC(N)=O 1875392704 PHENFSUJURWQEX-SSDOTTSWSA-N 186.280 1.287 30 50 ADEA CC[C@@](C)(O)C#C[C@](C)(O)CC 1587777 NUYADIDKTLPDGG-NXEZZACHSA-N 170.252 1.312 30 50 ADEA C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 4097366 WKZWTZTZWGWEGE-UTLUCORTSA-N 170.252 1.475 30 50 ADEA biogenic,in-vitro CCC(=O)NCC#Cc1ccccc1 5307242 VADLCOJVFSSCTE-UHFFFAOYSA-N 187.242 1.564 30 50 ADEA O=C[C@H]1C[C@@H]1c1ccncc1 12370897 AAYIHILOKBYQEP-RKDXNWHRSA-N 147.177 1.384 30 50 ADEA in-vitro CC(=O)c1ccc(C#N)c(F)c1 39953808 JWNHQAOIXWUFMG-UHFFFAOYSA-N 163.151 1.900 30 50 ADEA in-vitro N#C[C@H]1C[C@@H]2CCC[C@H](C1)N2 101715419 KSDYBQMBGXRXSQ-PSVAKVPMSA-N 150.225 1.431 30 50 ADEA N#Cc1nc(Cl)cc(Cl)c1N 114046751 BLGLXCSAPQHZFU-UHFFFAOYSA-N 188.017 1.842 30 50 ADEA N#CCCc1ccncc1 4716436 FOQHYGAZLSGRAC-UHFFFAOYSA-N 132.166 1.538 30 50 ADEA in-vitro CCNc1ccc(C#N)cn1 19483176 MVJDUNKELBBNKM-UHFFFAOYSA-N 147.181 1.385 30 50 ADEA N#Cc1ccnc2c(O)cccc12 83271400 WAORTNIWGBNZHI-UHFFFAOYSA-N 170.171 1.812 30 50 ADEA N#Cc1cccc(F)c1CC(=O)O 225391095 SGHLXSMVQBGIGK-UHFFFAOYSA-N 179.150 1.324 30 50 ADEA in-vitro N#Cc1csc([N+](=O)[O-])c1 143162 NACMZLGGHMPMKQ-UHFFFAOYSA-N 154.150 1.528 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H]1C#N 404034 MDMSZBHMBCNYNO-MRVPVSSYSA-N 196.250 1.909 30 50 ADEA in-vitro N#CCC(=O)c1ccc(F)cc1 2566993 LOJBBLDAJBJVBZ-UHFFFAOYSA-N 163.151 1.922 30 50 ADEA in-vitro C=CCOc1cccc(N)c1 5832585 HQZRFXBFXJEYID-UHFFFAOYSA-N 149.193 1.834 30 50 ADEA in-vitro Cn1cc(Br)cc1C#N 66442627 BDLUSUZCSSZHDN-UHFFFAOYSA-N 185.024 1.659 30 50 ADEA in-vitro CN(C)/C=C/C(=O)c1ccccc1O 169464 SVBCOAAIOJDZNC-BQYQJAHWSA-N 191.230 1.650 30 50 ADEA in-vitro N#Cc1cccc(F)n1 12359444 NVOLTPVZQXTZCW-UHFFFAOYSA-N 122.102 1.092 30 50 ADEA in-vitro CN(Cc1ccccc1)C(=O)CC#N 19510805 ZFCMAYPKJGUUNJ-UHFFFAOYSA-N 188.230 1.559 30 50 ADEA in-vitro Cc1c(N)ccc(C#N)c1C#N 118876090 ICCOBRGVXLAZRU-UHFFFAOYSA-N 157.176 1.321 30 50 ADEA in-vitro N#Cc1ccc2ncnc(Cl)c2n1 238526747 XUCDZDHVJIDVOY-UHFFFAOYSA-N 190.593 1.550 30 50 ADEA C#CCN1CCCC[C@H]1COC 306905989 YCKAHDMOSPFQLM-JTQLQIEISA-N 167.252 1.121 30 50 ADEA N#Cc1ncccc1Cl 332990 YDPLFBIGFQFIDB-UHFFFAOYSA-N 138.557 1.607 30 50 ADEA in-vitro Fc1ccccc1OC[C@H]1CO1 1704098 ZGBJAUZQXAADQJ-SSDOTTSWSA-N 168.167 1.603 30 50 ADEA N#CCCn1ncc2ccccc2c1=O 2529417 YZLDDYHWCLLKGI-UHFFFAOYSA-N 199.213 1.310 30 50 ADEA Cc1noc2c1CC[C@@H]1O[C@@H]1CC2 6280260 YFVOGMGWENIPGA-VHSXEESVSA-N 179.219 1.629 30 50 ADEA N#C[C@H](C=O)c1ccccc1 4265660 MGDKAIHGKFPFTO-SECBINFHSA-N 145.161 1.493 30 50 ADEA in-vitro N#Cc1cc(CN)cs1 34617601 WELJMDZGAZGMIM-UHFFFAOYSA-N 138.195 1.078 30 50 ADEA in-vitro COc1cc(OC)c(OC)cc1C#N 492837 QYLMOMNYCPHSJW-UHFFFAOYSA-N 193.202 1.584 30 50 ADEA in-vitro N#Cc1ccc2c(c1)OCCO2 4289517 JGSRMKGBXNXODT-UHFFFAOYSA-N 161.160 1.329 30 50 ADEA in-vitro N#Cc1cccc(Cl)n1 6093447 PGZHSVWXFKKCNR-UHFFFAOYSA-N 138.557 1.607 30 50 ADEA in-vitro C#C/C(C)=C/CO[C@@H](C)OCC 40435202 JTRZVLCJKKJLNN-PCYYEKQGSA-N 168.236 1.965 30 50 ADEA C#CC1CCSCC1 95743474 ZMSXBCFUTCAECH-UHFFFAOYSA-N 126.224 1.763 30 50 ADEA CC(=O)C1=C(N)CC(C)(C)CC1=O 106871388 ZLNPBIAXGKREAB-UHFFFAOYSA-N 181.235 1.177 30 50 ADEA C=CC[N@+]1(C)C[C@@H](C)C(=O)C[C@@H]1C 245311616 PBLAJCVHPRXGKV-JFGNBEQYSA-N 182.287 1.616 30 50 ADEA CC(C)=CC(=O)C[C@@H](O)C(C)C 2173609 JOXVWSAAABTPGF-SNVBAGLBSA-N 170.252 1.929 30 50 ADEA CCn1cc(C#N)c(C)n1 2537521 JMCHQKIBVJRNIP-UHFFFAOYSA-N 135.170 1.083 30 50 ADEA in-vitro N#Cc1ccn(Cc2ccccc2)c1N 12650258 ZUAGKLCYHYSPSK-UHFFFAOYSA-N 197.241 1.990 30 50 ADEA in-vitro C/C(=N\NC(N)=S)c1ccccc1 13655939 JMULZUQMMLAALR-YRNVUSSQSA-N 193.275 1.244 30 50 ADEA C#Cc1cncc(Br)c1 34552696 KMTYILRNJPSUDX-UHFFFAOYSA-N 182.020 1.825 30 50 ADEA in-vitro CS(=O)(=O)Cc1cccc(C#N)c1 58239247 BOOPGNSXYSIGKU-UHFFFAOYSA-N 195.243 1.103 30 50 ADEA CCOC(=O)[C@H]1CC(=O)C=C1C 96034536 FIOFMYNFIRAGTI-QMMMGPOBSA-N 168.192 1.085 30 50 ADEA in-vitro C1CC1CC[C@H]1CO1 223135788 KILGRRVMDLCEQN-ZETCQYMHSA-N 112.172 1.575 30 50 ADEA C#C[C@H](CC)NCc1csnn1 229900445 LSTDOYQZLNJQPD-SSDOTTSWSA-N 181.264 1.040 30 50 ADEA CN(CCC#N)C(=O)OC(C)(C)C 19833730 KCQYOLSGKPTZIS-UHFFFAOYSA-N 184.239 1.767 30 50 ADEA Cc1cc(C#N)cc([N+](=O)[O-])c1 34319921 WEWBXIHWZDLYSN-UHFFFAOYSA-N 162.148 1.775 30 50 ADEA in-vitro Cc1nscc1C#N 34349027 CLQASPKCRDAKSG-UHFFFAOYSA-N 124.168 1.323 30 50 ADEA N#Cc1cccc2ncncc12 95627678 OPZNJYOCOUQAQL-UHFFFAOYSA-N 155.160 1.501 30 50 ADEA in-vitro CNc1cc(C#N)ccc1O 95713761 JLKLTKBEUJXBSW-UHFFFAOYSA-N 148.165 1.306 30 50 ADEA C/C=C\C(=O)CCCC#N 207463703 NGUVRPAKDQEBHZ-DJWKRKHSSA-N 137.182 1.825 30 50 ADEA CCC(N)(C#N)CC 22170651 AUWOKGIWMDMIRQ-UHFFFAOYSA-N 112.176 1.027 30 50 ADEA in-vitro N#Cc1cnc(Br)s1 40448302 RCVDPJMWWCIVJV-UHFFFAOYSA-N 189.037 1.777 30 50 ADEA in-vitro CC[C@H](C)CS 3861378 WGQKBCSACFQGQY-YFKPBYRVSA-N 104.218 1.962 30 50 ADEA endogenous,in-man ON=C(C1CC1)C1CC1 4578285 AEVSLBGUEKOQEE-UHFFFAOYSA-N 125.171 1.637 30 50 ADEA in-vitro C[C@@H]1CCCN(CC#N)C1 19439148 FACOYHQFZOVUQZ-MRVPVSSYSA-N 138.214 1.242 30 50 ADEA in-vitro O=CCCc1ccc(F)cc1 19682816 QZXPSIARJQTDNQ-UHFFFAOYSA-N 152.168 1.957 30 50 ADEA in-vitro C=CCNc1cc(C(=O)O)ccn1 19844506 QDUOZGHUJOVULV-UHFFFAOYSA-N 178.191 1.378 30 50 ADEA in-vitro C=C(C)CSC(=N)N 19866029 AWYCJOYCSBSGLS-UHFFFAOYSA-N 130.216 1.189 30 50 ADEA CN1C(=O)c2ccccc2[C@@H]1C#N 36455930 WQJWNVFCAGBOKN-VIFPVBQESA-N 172.187 1.337 30 50 ADEA CC(C)(C)OC(=O)N1CC[C@H]2O[C@@H]2C1 100084673 MMPWHAJQEZIIEH-HTQZYQBOSA-N 199.250 1.395 30 50 ADEA in-vitro CCN(CC)CC#C[C@H](C)OC(C)=O 2466329 DISFHTUZPFPOHZ-JTQLQIEISA-N 197.278 1.283 30 50 ADEA Cc1cc(C(F)F)nc(O)c1C#N 12357585 ZVISEAWMQRQWBH-UHFFFAOYSA-N 184.145 1.905 30 50 ADEA in-vitro N#Cc1ccc(Cl)nc1F 96361367 KXCGIAUXHFKVKN-UHFFFAOYSA-N 156.547 1.746 30 50 ADEA C=C[C@](C)(O)CCC[C@@H](C)C(=O)O 143880574 KRHSUSNBQYIYPF-SCZZXKLOSA-N 186.251 1.814 30 50 ADEA O=CC1CCC(C2OCCO2)CC1 584879935 ONWHBXAVFRKPDO-UHFFFAOYSA-N 184.235 1.365 30 50 ADEA N#CCc1cccnc1 391916 OIPHWUPMXHQWLR-UHFFFAOYSA-N 118.139 1.148 30 50 ADEA N#CC1CCC1 2560408 GFBLFDSCAKHHGX-UHFFFAOYSA-N 81.118 1.310 30 50 ADEA CC(C)(O)C#Cc1ccc(C=O)s1 19088526 LAUBYRRXWVCNIG-UHFFFAOYSA-N 194.255 1.683 30 50 ADEA in-vitro N#Cc1cc2ccccc2nc1N 19625035 RANOMAHFIQOQIG-UHFFFAOYSA-N 169.187 1.689 30 50 ADEA in-vitro C=CC[C@@H](O)[C@H]1COC(C)(C)O1 38312347 JLOSETSSWWTNSQ-HTQZYQBOSA-N 172.224 1.075 30 50 ADEA N#CC[S@](=O)CCc1ccccc1 197163933 HUICISWABZOHQP-CYBMUJFWSA-N 193.271 1.501 30 50 ADEA N#CCSc1ncc(Cl)cn1 215962504 SBVVBPUCWGJVSU-UHFFFAOYSA-N 185.639 1.746 30 50 ADEA Cc1ccccc1OC[C@@H]1CO1 2038788 KFUSXMDYOPXKKT-VIFPVBQESA-N 164.204 1.773 30 50 ADEA N/N=C(\CCC(=O)O)c1ccccc1 4957903 PGFZHLXNJJFRRL-FMIVXFBMSA-N 192.218 1.214 30 50 ADEA Cc1cn2c(/C=N/O)c(C)nc2s1 7986270 VDTQBBVNXNLCBZ-YCRREMRBSA-N 195.247 1.821 30 50 ADEA in-vitro C[C@H]1CN(C(C)(C)C=O)C[C@H](C)O1 20246708 YSDOSIHLBOUADT-IUCAKERBSA-N 185.267 1.073 30 50 ADEA N#Cc1cccc2oc(N)nc12 97757407 IYFPXVIQYSZWGH-UHFFFAOYSA-N 159.148 1.282 30 50 ADEA N#CC(=O)c1ccccc1F 100056478 IVSCDQIYFFRLFZ-UHFFFAOYSA-N 149.124 1.532 30 50 ADEA in-vitro O=C[C@@H]1C(=O)Nc2cccc(Cl)c21 100303199 NNSNJTJZIKRBKJ-YFKPBYRVSA-N 195.605 1.575 30 50 ADEA in-vitro COc1ccccc1NC(=O)C#N 101021493 MUQMCCNBEKGYDC-UHFFFAOYSA-N 176.175 1.157 30 50 ADEA CC(C)(C#N)C#N 1760799 BCMJJXWXMZYZKN-UHFFFAOYSA-N 94.117 1.060 30 50 ADEA in-vitro O=CCc1ccc([N+](=O)[O-])cc1 4798955 NDXLKCBBPVHYSO-UHFFFAOYSA-N 165.148 1.336 30 50 ADEA in-vitro CCc1cc(CC#N)on1 49585003 HXMJXSKSYWWOFP-UHFFFAOYSA-N 136.154 1.303 30 50 ADEA in-vitro N#C[C@@H](CC(=O)O)c1ccc(F)cc1 57488732 BFFZURZUOXFHDJ-MRVPVSSYSA-N 193.177 1.908 30 50 ADEA in-vitro Cc1cc2c(N)n[nH]c2cc1C#N 216540628 CUWIUXQSIYHOET-UHFFFAOYSA-N 172.191 1.325 30 50 ADEA in-vitro C=C/C(O)=N/[C@@H](C#N)CCOC(C)C 328597643 IIHSFXOROIGJBB-SECBINFHSA-N 196.250 1.836 30 50 ADEA CN(C)CCOc1ccc(C#N)cc1 346289 DTYDLVIYHGGCOG-UHFFFAOYSA-N 190.246 1.499 30 50 ADEA in-vitro N#CCCCCN1CCCC1 1627101 VZTHTEUIDBTOLX-UHFFFAOYSA-N 152.241 1.776 30 50 ADEA C=CCSc1nc(N)ns1 2506769 IRXVGBUBURSPAF-UHFFFAOYSA-N 173.266 1.398 30 50 ADEA CC(C)[C@H](C)S 4802650 BFLXFRNPNMTTAA-YFKPBYRVSA-N 104.218 1.961 30 50 ADEA endogenous,in-man N#Cc1ccnc(Br)c1 12359368 AWSJFEKOXQBDSL-UHFFFAOYSA-N 183.008 1.716 30 50 ADEA in-vitro C=CCOC(=O)/C=C\C(=O)OCC=C 100004089 ZPOLOEWJWXZUSP-WAYWQWQTSA-N 196.202 1.001 30 50 ADEA in-vitro CC1(C)OB(CCN)OC1(C)C 217882108 WZGJXGYNVPPNBQ-UHFFFAOYSA-N 171.049 1.037 30 50 ADEA C=C1COC[C@@H]1NC(=O)OC(C)(C)C 950756034 CPDXHSYBYUORBI-QMMMGPOBSA-N 199.250 1.466 30 50 ADEA CC#CC1(O)CCCCC1 1620945 UTISCLIDFORRJP-UHFFFAOYSA-N 138.210 1.705 30 50 ADEA C#CCOS(=O)(=O)c1ccccc1 2560381 RAGBYXLIHQFIPK-UHFFFAOYSA-N 196.227 1.025 30 50 ADEA COc1ccccc1NC(=O)/C=N\O 100469359 XJTPRORZFBOGBA-POHAHGRESA-N 194.190 1.094 30 50 ADEA C#CCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 250634245 FDRSIPCFCAXKQM-LPEHRKFASA-N 177.247 1.172 30 50 ADEA N#CC[C@@H]1Cc2ccccc2C1=O 398484 HVLNBQJMBUKRML-SECBINFHSA-N 171.199 1.955 30 50 ADEA C=CCCC 2013500 YWAKXRMUMFPDSH-UHFFFAOYSA-N 70.135 1.973 30 50 ADEA in-vitro COC(=O)c1cc(F)cc(C#N)c1 15443009 YZDWAFGKJVAXAM-UHFFFAOYSA-N 179.150 1.484 30 50 ADEA CC(C)(C)/[N+]([O-])=C\c1cc[n+]([O-])cc1 100407682 RNRMWTCECDHNQU-XYOKQWHBSA-N 194.234 1.048 30 50 ADEA C[C@H](C#N)CN[C@@H]1CCC[C@H]2C[C@H]21 306160525 QFJIUAAPJXOJPT-LMLFDSFASA-N 178.279 1.924 30 50 ADEA C#Cc1ccc(CO)cc1 2548215 QCZORVSTESPHCO-UHFFFAOYSA-N 132.162 1.160 30 50 ADEA in-vitro N/C(Cc1cccc(Cl)c1)=N/O 12395516 JUTJREHZYDXQBH-UHFFFAOYSA-N 184.626 1.629 30 50 ADEA in-vitro C#C[C@H](C)O[C@H]1CCCCO1 32230334 NCRMIONWUHXVIT-IUCAKERBSA-N 154.209 1.551 30 50 ADEA O=C1C/C(=N/Nc2ccccc2)CO1 39239455 LFMXTWHYTMTVJZ-XFXZXTDPSA-N 190.202 1.401 30 50 ADEA COC(=O)c1cc(C#N)ccc1F 75847296 ZIQLDZYJUIPASJ-UHFFFAOYSA-N 179.150 1.484 30 50 ADEA in-vitro O/N=C1/[C@H]2C=C[C@H]1[C@H]1C=C/C(=N\O)[C@H]21 102319576 BSQWDHCYZFISEV-WAAQABIQSA-N 190.202 1.265 30 50 ADEA N#Cc1ccc2c(c1)C(=O)CCN2 238592241 TXOYHNMZAVXDIM-UHFFFAOYSA-N 172.187 1.557 30 50 ADEA O=C(CCCc1ccccc1)NO 4962622 UPHXPXYRKPCXHK-UHFFFAOYSA-N 179.219 1.515 30 50 ADEA in-vivo C=CCOc1ccc(N)cc1 5000140 HVOANTMNYBSIGH-UHFFFAOYSA-N 149.193 1.834 30 50 ADEA in-vitro O=C(CS)OCc1ccccc1 6270406 XTCXSNIRIUQZLY-UHFFFAOYSA-N 182.244 1.660 30 50 ADEA in-vitro Cc1ccc(NC(=O)/C=N/O)cc1C 14983343 WDWMUOGEOATZNF-IZZDOVSWSA-N 192.218 1.702 30 50 ADEA C1=C[C@H]2C[C@H]1C13OC21[C@H]1C=C[C@H]3C1 101004321 CMDFLYPTUVOAAS-JCPPKONASA-N 172.227 1.906 30 50 ADEA CC(C)C#N 901364 LRDFRRGEGBBSRN-UHFFFAOYSA-N 69.107 1.166 30 50 ADEA in-vitro C[C@]1(c2cccc(F)c2)O[C@@H]1C#N 217414431 DJGRJSRRAUSOQH-NXEZZACHSA-N 177.178 1.963 30 50 ADEA N#CCOCc1ccccc1 3130524 GGPBLVPUGZMOPT-UHFFFAOYSA-N 147.177 1.727 30 50 ADEA in-vitro C=CCn1c(C)n[nH]c1=S 3296825 AMYLVBJMISUQDV-UHFFFAOYSA-N 155.226 1.435 30 50 ADEA in-vitro COC(=O)c1ccc(F)c(C#N)c1 40448909 UCOJKDQJOVWXRE-UHFFFAOYSA-N 179.150 1.484 30 50 ADEA in-vitro C#Cc1ccc(F)c(C=O)c1 94986139 QLROWFLLVGAIRS-UHFFFAOYSA-N 148.136 1.620 30 50 ADEA in-vitro COC(C/N=C/c1cccs1)OC 117775135 JDZGUBQXTPHRAJ-UXBLZVDNSA-N 199.275 1.786 30 50 ADEA C[C@]1(C#N)CCC(=O)N1C1CC1 218776429 RKNCOTNZYOLTHI-SECBINFHSA-N 164.208 1.053 30 50 ADEA CC(C)(C)OC(=O)N[C@H]1C[C@H]1C#N 259365298 QFUOUEURKHWBNS-BQBZGAKWSA-N 182.223 1.423 30 50 ADEA N#Cc1ccc2c(c1)CCC(=O)N2 34514965 JLJAWZROXAVJMK-UHFFFAOYSA-N 172.187 1.443 30 50 ADEA in-vitro C#Cc1csc(Br)n1 159737174 JVFLUNNICQIATO-UHFFFAOYSA-N 188.049 1.887 30 50 ADEA N#CCOc1cnc(Cl)nc1 220766614 FXNDYQZMTGZYPI-UHFFFAOYSA-N 169.571 1.032 30 50 ADEA C=CC(=O)N1CCC(CCC#N)CC1 701317984 PDKISGKWYYWTMH-UHFFFAOYSA-N 192.262 1.715 30 50 ADEA CN(C)/N=C/c1ccco1 2167033 DURWBNUASAZMSN-SOFGYWHQSA-N 138.170 1.175 30 50 ADEA C[C@H]1CCC[C@@H](C)N1CC#C[C@@H](C)O 4006649 OJLCSTOZJSMUKT-GRYCIOLGSA-N 195.306 1.634 30 50 ADEA Cc1nccn1CCC#N 8294974 SESYNEDUKZDRJL-UHFFFAOYSA-N 135.170 1.105 30 50 ADEA in-vitro C/C(=N\O)c1ccc[nH]1 14413017 NIJWUHUBFCJIHK-VMPITWQZSA-N 124.143 1.213 30 50 ADEA COC(=O)c1ccc(CC=O)cc1 75420940 HKTGGDULWDLYKQ-UHFFFAOYSA-N 178.187 1.215 30 50 ADEA C#Cc1ccccn1 2390334 NHUBNHMFXQNNMV-UHFFFAOYSA-N 103.124 1.063 30 50 ADEA in-vitro C[C@H](C#N)Nc1ccccc1C(=O)O 39083595 FOQDXYNJJGJFPS-SSDOTTSWSA-N 190.202 1.709 30 50 ADEA O=CC1CCSCC1 2576142 BQIZZLLLLJVFQT-UHFFFAOYSA-N 130.212 1.329 30 50 ADEA in-vitro CC(=O)/C(=N\O)C(=O)c1ccccc1 12410559 JVPIIQSFMRUIAP-PKNBQFBNSA-N 191.186 1.289 30 50 ADEA CC(=O)OCC[C@H](C)S 33952584 GMXSGLCDVHHWIB-YFKPBYRVSA-N 148.227 1.258 30 50 ADEA C/C(=N/O)c1ccco1 95851157 RCUXWEHXMOUJCX-ALCCZGGFSA-N 125.127 1.478 30 50 ADEA CC1=CC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 238856376 VVJNELUVYOGFDK-MPKXCIJOSA-N 188.226 1.523 30 50 ADEA in-vitro C/C(=N\O)C(=O)c1ccccc1 12362657 YPINLRNGSGGJJT-JXMROGBWSA-N 163.176 1.719 30 50 ADEA in-vitro COC(=O)[C@@H]1C(=O)C(C)=C(O)C[C@@H]1C 100808672 GFNOFMNCSZAQSM-XNCJUZBTSA-N 198.218 1.217 30 50 ADEA C[C@]12CCC(=O)C=C1NC(=O)CC2 142569 IDCSGJHJVCJEBO-SNVBAGLBSA-N 179.219 1.150 30 50 ADEA N#Cc1ccc(F)c([N+](=O)[O-])c1 2382636 LKOWKPGBAZVHOF-UHFFFAOYSA-N 166.111 1.606 30 50 ADEA in-vitro N#Cc1cc(N)c2cc[nH]c2c1 14982934 ALWCMYAKSPSBAN-UHFFFAOYSA-N 157.176 1.622 30 50 ADEA in-vitro N#CCCOCCc1ccccn1 15781966 IYQGGWZFPLXHEE-UHFFFAOYSA-N 176.219 1.554 30 50 ADEA C[C@@H](O)CNCC#Cc1ccccc1 19691024 WASDIJSXKKBPIQ-LLVKDONJSA-N 189.258 1.009 30 50 ADEA Fc1cccc(OC[C@H]2CO2)c1 22210333 SESYYUSVZQAGGO-VIFPVBQESA-N 168.167 1.603 30 50 ADEA O=C1COc2c(Cl)cccc2N1O 33494414 WSYPKJIPQMYNKZ-UHFFFAOYSA-N 199.593 1.455 30 50 ADEA CCNc1cc(/C(C)=N/O)ccn1 39407680 ABCOGTHZKXDNCU-KPKJPENVSA-N 179.223 1.712 30 50 ADEA N#Cc1cnc2cccnc2c1 66054315 HVWXIFKFFMJTJB-UHFFFAOYSA-N 155.160 1.501 30 50 ADEA in-vitro C#Cc1cc(C)cnc1C(=O)OC 1857784181 MAIRJYSZXUJJSD-UHFFFAOYSA-N 175.187 1.158 30 50 ADEA N#C[C@@H]1CNc2ccccc2O1 4272151 YSTANLOUKDVPGJ-SSDOTTSWSA-N 160.176 1.383 30 50 ADEA in-vitro CCc1cc(C#N)on1 42384271 JDLXCIXVOCNMRJ-UHFFFAOYSA-N 122.127 1.109 30 50 ADEA in-vitro Cc1ccccc1/C=N/NC(N)=S 102678 HFJJVDKBEWNQLV-IZZDOVSWSA-N 193.275 1.162 30 50 ADEA C/C(=N\O)[C@H]1C[C@H](CC(=O)O)C1(C)C 4786808 INCRTJCZZQLOSX-QACOBJPHSA-N 199.250 1.974 30 50 ADEA in-vitro N#Cc1c(F)ccc(N)c1F 6658048 RXLFDOQOCRNACG-UHFFFAOYSA-N 154.119 1.419 30 50 ADEA in-vitro N#Cc1cccc([C@@H](N)CF)c1 238574701 XLLZDBOXYLFJOB-VIFPVBQESA-N 164.183 1.528 30 50 ADEA N#CCNC1(c2cccc(F)c2)CC1 306190572 XCGCDNQOJMFQON-UHFFFAOYSA-N 190.221 1.928 30 50 ADEA C[C@H]1CCC[C@@H](C)[C@@H]1NC(=O)CC#N 335876113 NVCMCLMESRHFNF-JZYVYDRUSA-N 194.278 1.841 30 50 ADEA C=C[C@@](C)(O)CC/C=C(\C)C(=O)O 409444134 SSKWMOQUUQAJGV-QEHWCHDUSA-N 184.235 1.735 30 50 ADEA biogenic,in-vitro C#C[C@@](C)(O)CCCC(C)(C)OC 2025129 MRVYXSMGQBQJHH-LLVKDONJSA-N 184.279 1.966 30 50 ADEA C#Cc1cccs1 2576039 LWISLHRIEATKTM-UHFFFAOYSA-N 108.165 1.729 30 50 ADEA in-vitro C[C@@]12CC=CC[C@@H]1C(=O)C=C(O)C2=O 3132170 WHKVSXHSMLCVHY-RDDDGLTNSA-N 192.214 1.553 30 50 ADEA COCCC(C)(C)S 14589100 XVHGKKGBUDMTIQ-UHFFFAOYSA-N 134.244 1.731 30 50 ADEA endogenous,in-man C#Cc1ccccc1C(=O)O 15022006 IOSGANIYBODQTB-UHFFFAOYSA-N 146.145 1.366 30 50 ADEA in-vitro N#Cc1ccc(CCN)cc1 16697687 XRTGJOLODNFUSG-UHFFFAOYSA-N 146.193 1.059 30 50 ADEA in-vitro N#C[C@@H](N)c1c(F)cccc1F 21950354 FZQNEGUURRQULT-SSDOTTSWSA-N 168.146 1.488 30 50 ADEA CO[C@@](C)(C=O)C1CC1 238374670 HLXRSKNQTXZRHF-ZETCQYMHSA-N 128.171 1.000 30 50 ADEA CC[C@H](C)[C@@]1(C)O[C@H]1C#N 306150534 CYMIQIJZUJXFKI-BIIVOSGPSA-N 139.198 1.714 30 50 ADEA COc1cccc([C@]2(C)O[C@H]2C#N)c1 306554187 KBPMNTFAXVKCDP-QWRGUYRKSA-N 189.214 1.833 30 50 ADEA C/C(=N\O)c1cccnc1 160850 MSRXORUOQNNOKN-RMKNXTFCSA-N 136.154 1.280 30 50 ADEA N#Cc1ccc(C=O)s1 36047155 PZIFYWVUYHMYOA-UHFFFAOYSA-N 137.163 1.432 30 50 ADEA in-vitro O=C[C@@H]1CCOC2(CCOCC2)C1 86909513 OXFGYVZAYGFDQQ-SECBINFHSA-N 184.235 1.161 30 50 ADEA C[C@@]1(c2ccc(F)cc2)O[C@H]1C#N 307396696 SHJHDSPOGFHUPB-UWVGGRQHSA-N 177.178 1.963 30 50 ADEA N#Cc1ccc2c(c1)CCC2=O 1757059 CAJDYMAFIOUARK-UHFFFAOYSA-N 157.172 1.687 30 50 ADEA in-vitro O/N=C/c1ccccc1O 6661419 ORIHZIZPTZTNCU-VMPITWQZSA-N 137.138 1.200 30 50 ADEA in-vitro N#Cc1cccc(N[C@@H]2CCNC2)c1 86724791 FXQNFRQRCQUFOE-LLVKDONJSA-N 187.246 1.332 30 50 ADEA CC(=O)C=C(C)C 100019800 SHOJXDKTYKFBRD-UHFFFAOYSA-N 98.145 1.542 30 50 ADEA endogenous,in-man C=CCC1(C=O)CCOCC1 306400196 AGVBKRKJXDGXCF-UHFFFAOYSA-N 154.209 1.558 30 50 ADEA N#Cc1cccc(O)c1 388758 SGHBRHKBCLLVCI-UHFFFAOYSA-N 119.123 1.264 30 50 ADEA in-vitro C#CC(C)(C)Cl 1238565 QSILYWCNPOLKPN-UHFFFAOYSA-N 102.564 1.637 30 50 ADEA in-vitro C1=C[C@@H]2O[C@@H]2CCCC1 1711483 TWFJMNZBFSTTNG-JGVFFNPUSA-N 124.183 1.884 30 50 ADEA C#C[C@@](C)(O)c1ccccc1 2140964 KSLSOBUAIFEGLT-SNVBAGLBSA-N 146.189 1.527 30 50 ADEA N#Cc1ccncc1Cl 2547813 JLLJPPBGJVCFGG-UHFFFAOYSA-N 138.557 1.607 30 50 ADEA in-vitro C=C(C)[C@](C)(O)C(C)C 3132335 VMYQHRVPXPVJNA-QMMMGPOBSA-N 128.215 1.970 30 50 ADEA CNCC#Cc1ccccc1 8376898 HXHNCCXRHHKYJM-UHFFFAOYSA-N 145.205 1.258 30 50 ADEA N#C[C@H]1CCCC[C@@H]1C#N 32213873 HJUWHGADIVLYKV-HTQZYQBOSA-N 134.182 1.840 30 50 ADEA in-vitro C=C[C@@H](O)CC(C)C 33823239 AZAKXXGZWJWZLN-SSDOTTSWSA-N 114.188 1.579 30 50 ADEA in-vitro COc1cccc(C(C=O)C=O)c1 100000539 FBFUYYOEROKGIZ-UHFFFAOYSA-N 178.187 1.177 30 50 ADEA in-vitro N#CCc1nc2cc(F)cc(F)c2[nH]1 163974887 RTIIBJVVTYBCKD-UHFFFAOYSA-N 193.156 1.907 30 50 ADEA C=C(C)c1cnccc1C=O 238159837 OYZAAGBWAWRNOI-UHFFFAOYSA-N 147.177 1.927 30 50 ADEA N#Cc1cc(F)c(F)cc1N 39953637 WQDUYGGOVGUBMO-UHFFFAOYSA-N 154.119 1.419 30 50 ADEA in-vitro C=C[C@@]1(O)C[C@H]2CC[C@H]1C2 100970444 KRHWBSKOSUBJED-XHNCKOQMSA-N 138.210 1.724 30 50 ADEA N#C[C@@H](N)c1ccccc1 19230195 JTIHSSVKTWPPHI-MRVPVSSYSA-N 132.166 1.210 30 50 ADEA in-vitro N#CC1(N2CCOCC2)CCCCC1 19595460 NOOGGLVJRULEIG-UHFFFAOYSA-N 194.278 1.545 30 50 ADEA in-vitro CC(C)CC1(C#N)CCNCC1 117207255 AXYQZOKOAOGMAZ-UHFFFAOYSA-N 166.268 1.926 30 50 ADEA COc1ccc(C#N)c(F)c1F 2586045 WCUIDHSEDJPJKI-UHFFFAOYSA-N 169.130 1.845 30 50 ADEA in-vitro COC[C@H]1O[C@H]1C#Cc1ccccc1 22339626 MNIABQFRGICIMG-NWDGAFQWSA-N 188.226 1.452 30 50 ADEA CC[C@H](C)C(=O)CC=O 306964356 DHYWFWOXKYMNRP-LURJTMIESA-N 128.171 1.191 30 50 ADEA C=C/C(O)=N/C[C@@H]1CC12CCOCC2 328600363 XMMOKWOBTOZHAL-VIFPVBQESA-N 195.262 1.946 30 50 ADEA N#Cc1cc(F)cc(C#N)c1 153468 IJOYGTWYIUJJRU-UHFFFAOYSA-N 146.124 1.569 30 50 ADEA in-vitro CC[C@@H](O)C#Cc1ccccc1 2390324 QWCMSASONHVIHV-LLVKDONJSA-N 160.216 1.809 30 50 ADEA COc1cc(C#N)ccc1C 2586040 QLJZMAGXHHXXMS-UHFFFAOYSA-N 147.177 1.875 30 50 ADEA in-vitro CC#CCNCCCC 4298706 YIDPHGUGBHLNNM-UHFFFAOYSA-N 125.215 1.399 30 50 ADEA C[C@@H]1C[C@@H](C)C(O)=CC1=O 5275418 SIUHPTJLGFASDY-PHDIDXHHSA-N 140.182 1.673 30 50 ADEA C=CCC(C)(C)CO 43199257 XFZHDXOKFDBPRE-UHFFFAOYSA-N 114.188 1.581 30 50 ADEA in-vitro C1=C\C[C@H]2O[C@@H]2C[C@H]2O[C@H]2C/1 71786004 PNZQGPVRPNZJNS-BJRGVOQWSA-N 152.193 1.261 30 50 ADEA Cc1cc(C)n(-c2ccc(C#N)nc2)n1 129263090 XBQMOWKHEZYWQE-UHFFFAOYSA-N 198.229 1.756 30 50 ADEA N#CCN1CCC[C@@H]1[C@H]1CCCO1 306853064 SQAZCVRACZDMMC-NXEZZACHSA-N 180.251 1.153 30 50 ADEA N#CC1(C(=O)O)CCCC1 4218506 QNDGUJXCOJMPNP-UHFFFAOYSA-N 139.154 1.155 30 50 ADEA in-vitro COc1cc(C#N)cc(N)c1[N+](=O)[O-] 1857783824 UVJDDCLFXFCPBX-UHFFFAOYSA-N 193.162 1.057 30 50 ADEA CN(C)/C=C/C(=O)c1ccccn1 109815 BWERGHWJEBQNQV-SOFGYWHQSA-N 176.219 1.340 30 50 ADEA in-vitro CCOC(=O)[C@@H](C#N)[C@H](C)CC 1723600 INPSAVANRKDAJY-SFYZADRCSA-N 169.224 1.735 30 50 ADEA in-vitro C=CCOc1ccccc1C(N)=O 2165140 FZEIWORKISALCO-UHFFFAOYSA-N 177.203 1.350 30 50 ADEA N#Cc1ccc(-n2cccn2)cc1 19867812 SLPWCEHHSRUSKN-UHFFFAOYSA-N 169.187 1.744 30 50 ADEA in-vitro CN1CCC(OCCC#N)CC1 66324405 IFHVVMKRLUAJSS-UHFFFAOYSA-N 168.240 1.011 30 50 ADEA CC(C)(C)OC(=O)N1C[C@H]2O[C@@]2(C)C1 115676409 FOLFDQYCYNSXEU-XCBNKYQSSA-N 199.250 1.395 30 50 ADEA Cc1nc(C=NO)c2ccccn12 254507331 KSZYIVQTUFQZEG-UHFFFAOYSA-N 175.191 1.451 30 50 ADEA C=C(C)C(=O)OC[C@@H]1CC[C@H]2O[C@H]2C1 255973150 FYYIUODUDSPAJQ-BBBLOLIVSA-N 196.246 1.673 30 50 ADEA C[C@@H](O)CC#CCN1CCCCC1 2474309 JQYAPGFXCMTGEH-LLVKDONJSA-N 181.279 1.247 30 50 ADEA CCC[C@H](O)C#CCN1CCCCC1 5469524 XOPFRFKLELDPCW-LBPRGKRZSA-N 195.306 1.637 30 50 ADEA CC/N=C(/S)NNc1ccccc1 5734154 DPELBGAJWVGUJS-UHFFFAOYSA-N 195.291 1.909 30 50 ADEA Cc1n[nH]c2ccc(C#N)cc12 39133854 USZDSFDKLKSIGM-UHFFFAOYSA-N 157.176 1.743 30 50 ADEA O=C1C=CCCC1 100004096 FWFSEYBSWVRWGL-UHFFFAOYSA-N 96.129 1.296 30 50 ADEA in-vitro C[C@H]1C[C@H](C)C(O)=CC1=O 5276228 SIUHPTJLGFASDY-WDSKDSINSA-N 140.182 1.673 30 50 ADEA CN(C)/C=C\C(=O)C1CC1 12355840 DSYKNHAWLDLWBM-WAYWQWQTSA-N 139.198 1.041 30 50 ADEA C#C[C@](C)(O)[C@H]1C[C@H]2C=C[C@@H]1C2 104477055 FNQWHJAPJGOWMA-VLEAKVRGSA-N 162.232 1.583 30 50 ADEA N#Cc1cc(C(=O)O)ccc1[N+](=O)[O-] 199558062 SWDLSOMGEKEXKQ-UHFFFAOYSA-N 192.130 1.165 30 50 ADEA C[C@@]12CC[C@@H]3C[C@]1(C#N)NC[C@]32C 245204327 VTWMQWOGTQTYKI-CHWFTXMASA-N 176.263 1.678 30 50 ADEA C#C[C@H](OC(N)=O)c1ccccc1 125 MTTYXGPMZKRTCI-VIFPVBQESA-N 175.187 1.456 30 50 ADEA in-man CCN(CC)CCC#N 1555287 LFFKXGFSDGRFQA-UHFFFAOYSA-N 126.203 1.242 30 50 ADEA C=CCCC(=O)CC(=O)OC 1623933 HQLSDJWYINRSAP-UHFFFAOYSA-N 156.181 1.085 30 50 ADEA C#CCOc1cc([N+](=O)[O-])ccc1N 5023687 XXIOJTKLBQSEIA-UHFFFAOYSA-N 192.174 1.189 30 50 ADEA N#Cc1cccn2ccnc12 70461083 MYTKOOVOBCDRPN-UHFFFAOYSA-N 143.149 1.206 30 50 ADEA in-vitro ON=C(c1ccccn1)c1ccccn1 100003212 KLOQKBNABUIDIU-UHFFFAOYSA-N 199.213 1.703 30 50 ADEA in-vitro C1=C[C@@H]2O[C@@H]2CCC1 113000017 AICQGEJAVPVHGQ-NKWVEPMBSA-N 110.156 1.494 30 50 ADEA CC(C)[C@H]1CC(=O)C=C(N)C1 167273161 KHPFMSNFDYZATO-SSDOTTSWSA-N 153.225 1.464 30 50 ADEA C=CC(=O)NC[C@@H]1CCO[C@@H]1C(=C)C 1335287039 IHPFOQHXODEPNE-GXSJLCMTSA-N 195.262 1.270 30 50 ADEA CC(=O)O[C@H](C#N)c1ccco1 1655648 CGGSYJJOFDQNJX-MRVPVSSYSA-N 165.148 1.407 30 50 ADEA in-vitro N#Cc1cnnc2ccccc12 32192368 SKALQBBFRXNOBD-UHFFFAOYSA-N 155.160 1.501 30 50 ADEA N#C[C@@H]1O[C@]12CCc1ccccc12 306151348 AUBRMGLWPVUANJ-QWRGUYRKSA-N 171.199 1.750 30 50 ADEA CS[C@@H](C)CC=O 1850593 NCBDFIPMWRKPDU-YFKPBYRVSA-N 118.201 1.327 30 50 ADEA endogenous,in-man CCCCCCOS(C)(=O)=O 2568363 URIRDRHUUFRHAS-UHFFFAOYSA-N 180.269 1.543 30 50 ADEA in-vitro CC[C@@H](C)CS 3861377 WGQKBCSACFQGQY-RXMQYKEDSA-N 104.218 1.962 30 50 ADEA endogenous,in-man CC(=O)[C@H](O)[C@H]1[C@@H](CC#N)C1(C)C 136253827 LQAIHLLZVVNIMP-HLTSFMKQSA-N 181.235 1.122 30 50 ADEA COc1ccc(C=NO)cc1OC 242548286 LHZIVRAMZJJLAP-UHFFFAOYSA-N 181.191 1.512 30 50 ADEA CC#CCOc1cc(C(=O)O)ccn1 263622851 BKEVMQWNZUBWPF-UHFFFAOYSA-N 191.186 1.182 30 50 ADEA O=C(O)C#Cc1ccccc1 332026 XNERWVPQCYSMLC-UHFFFAOYSA-N 146.145 1.123 30 50 ADEA metabolite,world CCC[C@H](S)CCO 4271680 TYZFMFVWHZKYSE-LURJTMIESA-N 134.244 1.467 30 50 ADEA endogenous,in-man Cc1cnccc1C#N 5420335 SFNWPKSTEHBXSY-UHFFFAOYSA-N 118.139 1.262 30 50 ADEA in-vitro COc1ccc(CC#N)c(F)c1 14989254 OKPZYRPNHFQVMZ-UHFFFAOYSA-N 165.167 1.900 30 50 ADEA in-vitro CC(=O)[C@H]1CCC(C)=CC1=O 25624316 CRHGSBGMOSDOKP-MRVPVSSYSA-N 152.193 1.501 30 50 ADEA in-vitro Cc1ccccc1NC(=O)CC#N 39365 YNVNCLRDLWQWAA-UHFFFAOYSA-N 174.203 1.847 30 50 ADEA in-vitro N#CCCn1cccc1 1718831 IYOLJLGYJMJLSU-UHFFFAOYSA-N 120.155 1.402 30 50 ADEA in-vitro OCC#Cc1ccc(Cl)cc1 2525616 AARLJMFYTTUPGP-UHFFFAOYSA-N 166.607 1.684 30 50 ADEA C=CCOc1ccccc1N 4124227 VPZRVYLJWAJQRE-UHFFFAOYSA-N 149.193 1.834 30 50 ADEA in-vitro CCOC(=O)[C@@H](CCC#N)C(C)=O 7715432 JFQTXHMZBZRXET-QMMMGPOBSA-N 183.207 1.058 30 50 ADEA in-vitro COc1cccc(OC)c1OCC#N 11834412 QDAOLZRIBDCHRR-UHFFFAOYSA-N 193.202 1.606 30 50 ADEA in-vitro C/C(=N/O)c1cccc(N)c1 17354803 LHVHZPGARRZDCY-POHAHGRESA-N 150.181 1.467 30 50 ADEA C=CCNC(=O)c1cc(C(C)C)on1 20550162 DZYBGTRHMKCBFV-UHFFFAOYSA-N 194.234 1.714 30 50 ADEA N#Cc1ccc(O)c(C=O)c1 95917760 PHIANFGZFLCRDV-UHFFFAOYSA-N 147.133 1.076 30 50 ADEA in-vitro N#CC[C]1[CH][CH][CH][CH]1 100054664 ZVHUCEUUHGXGMQ-UHFFFAOYSA-N 104.132 1.305 30 50 ADEA CC[C@]1(C)O[C@H]1C#N 196713049 IMQWVSGGXYHAOF-WDSKDSINSA-N 111.144 1.077 30 50 ADEA N#Cc1nnc(Cl)cc1Cl 1083802201 GTGDUTWKGCHAED-UHFFFAOYSA-N 173.990 1.655 30 50 ADEA CCOC(=O)[C@@]1(C)C=CC(O)=CC1=O 401633 QVDTYXCLXITUJA-JTQLQIEISA-N 196.202 1.137 30 50 ADEA Cc1ccc(C(=O)NO)cc1 5008002 SFSSMGSFESHVQM-UHFFFAOYSA-N 151.165 1.114 30 50 ADEA CCOc1ccc(N)cc1C#N 14988638 RIPHVNUYRKOROW-UHFFFAOYSA-N 162.192 1.539 30 50 ADEA in-vitro N#CCNCc1ccccc1 19943362 COCONHAJXGRUOC-UHFFFAOYSA-N 146.193 1.300 30 50 ADEA SCN1CCCCC1 393134 ZPFUEPANZHAEIO-UHFFFAOYSA-N 131.244 1.360 30 50 ADEA C=CCSC(=S)N(C)C 1760691 ZFMLVJCASVPGIT-UHFFFAOYSA-N 161.295 1.752 30 50 ADEA C=C(C)CCCC(=O)OC 32302555 XUUOSBRRQHFVNM-UHFFFAOYSA-N 142.198 1.906 30 50 ADEA in-vitro Cc1cc(C#N)cc(C(=O)O)c1 36532682 JHRJIRAJMCHQHV-UHFFFAOYSA-N 161.160 1.565 30 50 ADEA in-vitro N#Cc1ccc2oc(N)nc2c1 59750463 VJOPQWZOQSYBLS-UHFFFAOYSA-N 159.148 1.282 30 50 ADEA CC(=O)CC1(C#N)CCOCC1 197845347 QFZZQHDYGCTPCG-UHFFFAOYSA-N 167.208 1.286 30 50 ADEA CC[C@H](C)[C@@]1(C)O[C@@H]1C#N 306150540 CYMIQIJZUJXFKI-XLPZGREQSA-N 139.198 1.714 30 50 ADEA C=CCCCC(=O)OC 2567301 ASKDFGVMJZMYEM-UHFFFAOYSA-N 128.171 1.516 30 50 ADEA in-vitro C1=C[C@H]2O[C@@H]2CCCC1 17003869 TWFJMNZBFSTTNG-HTQZYQBOSA-N 124.183 1.884 30 50 ADEA CN(C)C=C(C=[N+](C)C)C(F)(F)F 19795288 MUKQAPOSFYDZBX-UHFFFAOYSA-N 195.208 1.337 30 50 ADEA O/N=C/c1cc(F)cc(F)c1 100477605 NINQBDWXDZJNJQ-ONNFQVAWSA-N 157.119 1.773 30 50 ADEA in-vitro C#Cc1ccccc1N 2534489 ALQPJHSFIXARGX-UHFFFAOYSA-N 117.151 1.250 30 50 ADEA in-vitro CCOC(=O)[C@H]1C(=O)C=CC[C@H]1C 3199673 CFQIYLYEYJYZEO-VXNVDRBHSA-N 182.219 1.331 30 50 ADEA in-vitro N/C(Cc1ccc(F)cc1)=N\O 16957726 VVFOLYZJDVRHLW-UHFFFAOYSA-N 168.171 1.115 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2O[C@H]2C1 100084677 MMPWHAJQEZIIEH-YUMQZZPRSA-N 199.250 1.395 30 50 ADEA in-vitro C[C@@]1(C=O)COc2ccccc21 143660813 NNJBTIIOAFIUKT-SNVBAGLBSA-N 162.188 1.536 30 50 ADEA C=C/C(O)=N/[C@H](CO)c1ccsc1 328597247 GFXUHIZYLJFBQI-MRVPVSSYSA-N 197.259 1.924 30 50 ADEA CC(C)(C#N)C[C@H]1CO1 521399201 OJIIVCJYDVIJJI-LURJTMIESA-N 125.171 1.325 30 50 ADEA C#CC(=C)C 1238570 BOFLDKIFLIFLJA-UHFFFAOYSA-N 66.103 1.196 30 50 ADEA C=C1OC(=O)OC1(C)C 2545640 WUGCPRNXGBZRMC-UHFFFAOYSA-N 128.127 1.446 30 50 ADEA N#Cc1ccc(-n2cncn2)cc1 19867815 GVHXOBQEQQQJEC-UHFFFAOYSA-N 170.175 1.139 30 50 ADEA CC(C)(F)C(=O)CC#N 115029799 CGEPRVBWGCYTOV-UHFFFAOYSA-N 129.134 1.217 30 50 ADEA in-vitro C=C[C@H]1CCN(C(=O)COC(C)C)C1 1857703859 ZTXYSLNOSDIAKF-JTQLQIEISA-N 197.278 1.446 30 50 ADEA COc1ccc(CCC=O)cc1 2568153 ZOXCMZXXNOSBHU-UHFFFAOYSA-N 164.204 1.827 30 50 ADEA in-vitro CC[C@@H](S)C(C)=O 4802634 SZECUQRKLXRGSJ-RXMQYKEDSA-N 118.201 1.284 30 50 ADEA endogenous,in-man COc1cc(C=NO)ccc1O 252364648 RJJVVYVLHWMYAA-UHFFFAOYSA-N 167.164 1.209 30 50 ADEA C(C[C@@H]1O[C@@H]1C[C@H]1CO1)C[C@@H]1CO1 254293570 HMEICDIGPORGFI-XFWSIPNHSA-N 184.235 1.112 30 50 ADEA C#Cc1c2c(nn1C)CCCC2 585139317 AUKFKYFEJRLIGK-UHFFFAOYSA-N 160.220 1.280 30 50 ADEA CC(=O)c1ccc(C#N)s1 128854 VSHPLUBHIUFLES-UHFFFAOYSA-N 151.190 1.822 30 50 ADEA in-vitro CC(=O)Oc1cccc(C#N)c1 393607 HSNBGFVFXQYLMI-UHFFFAOYSA-N 161.160 1.484 30 50 ADEA Cc1ccc(C#N)c(O)c1 2581337 WAFLXCCXXVMUKI-UHFFFAOYSA-N 133.150 1.572 30 50 ADEA in-vitro Cc1ccsc1/C=N/N 5885895 SKHCOPNLUSARBA-XBXARRHUSA-N 140.211 1.349 30 50 ADEA CC1(C)[C@H]2C[C@@H]3O[C@@H]3C[C@H]21 43761771 OTAHASMQFFPKDP-KVFPUHGPSA-N 138.210 1.820 30 50 ADEA N#Cc1cc(N)c(N)c(Cl)c1 169725194 KXIQUMQADFSKSR-UHFFFAOYSA-N 167.599 1.376 30 50 ADEA CC1(C)OB([C@@H]2C[C@H]2C#N)OC1(C)C 238175805 LMBRSTBCFVYBJR-JGVFFNPUSA-N 193.055 1.992 30 50 ADEA O=CC1CC2(C1)CC2(F)F 1857780874 XIAITIAMIVZOJY-UHFFFAOYSA-N 146.136 1.621 30 50 ADEA C#CCCO[C@H]1CCCCO1 1557309 ZQZSNKJFOFAJQX-SECBINFHSA-N 154.209 1.553 30 50 ADEA CC(C)(C)CC=O 2584398 LTNUSYNQZJZUSY-UHFFFAOYSA-N 100.161 1.622 30 50 ADEA C=C(C)[C@@](C)(O)C(C)C 3132334 VMYQHRVPXPVJNA-MRVPVSSYSA-N 128.215 1.970 30 50 ADEA C=C(C)C[C@H](C)O 6020354 KPHPTSMXBAVNPX-LURJTMIESA-N 100.161 1.333 30 50 ADEA COc1nc(Cl)c(F)cc1C#N 97756669 DRPNTXAWDOCARV-UHFFFAOYSA-N 186.573 1.754 30 50 ADEA CO[C@@]1(C=O)CC[C@@H](C)C1 238381721 HKRRDJMGAKJMMW-SFYZADRCSA-N 142.198 1.391 30 50 ADEA C#C[C@H](O)CCCCC 2030991 VUGRNZHKYVHZSN-QMMMGPOBSA-N 126.199 1.561 30 50 ADEA in-vitro O=C(O)[C@@H](S)c1ccccc1 12375961 QYIGFZOHYGYBLX-ZETCQYMHSA-N 168.217 1.742 30 50 ADEA Cc1ccc(C#N)nc1C 71254829 FVMBQQAAYGQYLB-UHFFFAOYSA-N 132.166 1.570 30 50 ADEA in-vitro C#Cc1ccc(F)cc1C#N 238621094 JTURWWLCNDVDPC-UHFFFAOYSA-N 145.136 1.679 30 50 ADEA C=CCNc1ccccn1 1598478 OBYHRJQRYHFSRF-UHFFFAOYSA-N 134.182 1.680 30 50 ADEA C[C@@]1(c2ccccc2)CO1 1669411 MRXPNWXSFCODDY-VIFPVBQESA-N 134.178 1.932 30 50 ADEA Cc1cc(C)n(C[C@H](C)C#N)n1 4290995 SBJZRUMUZPIDAU-SSDOTTSWSA-N 163.224 1.660 30 50 ADEA Cc1cccc(N)c1C#N 4521143 PKOMYWHVCYHAHW-UHFFFAOYSA-N 132.166 1.449 30 50 ADEA in-vitro CC[C@@H](C)S 4775629 LOCHFZBWPCLPAN-SCSAIBSYSA-N 90.191 1.715 30 50 ADEA CSc1cc(C#N)ccn1 33414643 KHIMMMAZSQUTMF-UHFFFAOYSA-N 150.206 1.675 30 50 ADEA in-vitro C#Cc1cc(Br)cnc1N 40448512 MKIMFNOYJFCQRQ-UHFFFAOYSA-N 197.035 1.408 30 50 ADEA in-vitro N#CC[C@H]1CC[C@H](N)CC1 261507072 DZFWURNOMGMOCH-ZKCHVHJHSA-N 138.214 1.418 30 50 ADEA in-vitro CCOC(=O)[C@H](C#N)C(C)(C)C#N 1696778 BRGYCCHEMNLMCK-ZETCQYMHSA-N 180.207 1.239 30 50 ADEA C[C@H](C#N)CCC#N 2037733 FPPLREPCQJZDAQ-LURJTMIESA-N 108.144 1.450 30 50 ADEA Cc1c(C=O)cc(C#N)n1C 3268135 PYZIGRRQXKNNIR-UHFFFAOYSA-N 148.165 1.018 30 50 ADEA in-vitro CN(C)c1cccc(F)c1C#N 156400 WWNKVUULRIWDJZ-UHFFFAOYSA-N 164.183 1.763 30 50 ADEA in-vitro CC(C)(O)C#Cc1ccccc1 1734462 FUPXYICBZMASCM-UHFFFAOYSA-N 160.216 1.809 30 50 ADEA in-vitro C1CC[C@H]2O[C@@H]2CC1 22216731 MLOZFLXCWGERSM-RNFRBKRXSA-N 112.172 1.718 30 50 ADEA in-vitro CC(C)(Br)C#N 39392558 XDSDCTDECRVDTB-UHFFFAOYSA-N 148.003 1.683 30 50 ADEA in-vitro N#Cc1ccc2nc(Cl)cn2c1 91692200 UIMAAJCAUDUELE-UHFFFAOYSA-N 177.594 1.859 30 50 ADEA in-vitro C=CCOB1CCCO1 169984321 AMLHEKOTAAJONA-UHFFFAOYSA-N 125.964 1.098 30 50 ADEA CC[C@@H](C=O)CCC(=O)OC 34540123 DHDSIIHECXDOOG-SSDOTTSWSA-N 158.197 1.165 30 50 ADEA in-vitro C=C[C@@H]1CCCN(C)C1 72231519 HAEXMTHECJCALW-MRVPVSSYSA-N 125.215 1.514 30 50 ADEA CCCCCCCC(=O)NO 95740180 RGUVUPQQFXCJFC-UHFFFAOYSA-N 159.229 1.852 30 50 ADEA in-vitro C[C@]12CCCC[C@@H]1O2 1724636 FIEKVYPYFQSFTP-BQBZGAKWSA-N 112.172 1.718 30 50 ADEA in-vitro C[C@@H]1CC(=O)[C@](C)(CCC#N)CN1C 2491032 JLDXYVIMLUBETE-MWLCHTKSSA-N 194.278 1.590 30 50 ADEA C#Cc1cccc(C#C)c1 2579246 PNXLPYYXCOXPBM-UHFFFAOYSA-N 126.158 1.649 30 50 ADEA in-vitro N#Cc1ccc(F)c(C=O)c1O 238715461 XOZGOHSNZRHDCV-UHFFFAOYSA-N 165.123 1.215 30 50 ADEA CSc1nccc(C#N)n1 1644857 HOMZHGIUBGGGEL-UHFFFAOYSA-N 151.194 1.070 30 50 ADEA in-vitro CCCCCCCc1n[nH]c(N)n1 3723191 YLMXGBDXGVPHRZ-UHFFFAOYSA-N 182.271 1.900 30 50 ADEA CCOc1ccc([N+](=O)[O-])cc1C#N 8731125 QNHGKWZNRFNTDJ-UHFFFAOYSA-N 192.174 1.865 30 50 ADEA C=CCOC(=O)[C@@H](N)CC(C)C 59227951 QJLFJEIEFSDWQA-QMMMGPOBSA-N 171.240 1.089 30 50 ADEA in-vitro C[C@@H]1CCCC[C@]12O[C@@H]2C#N 307191781 BHXQVHJVMDGARN-HLTSFMKQSA-N 151.209 1.858 30 50 ADEA N#Cc1ccccc1C(=O)O 1733086 DTNSDCJFTHMDAK-UHFFFAOYSA-N 147.133 1.256 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H]1C=O 2564774 YDBPZCVWPFMBDH-MRVPVSSYSA-N 199.250 1.585 30 50 ADEA in-vitro CC(C)Nc1ccc(C#N)cc1N 21993963 WGQXTVGXGZYJFC-UHFFFAOYSA-N 175.235 1.961 30 50 ADEA in-vitro N#Cc1sccc1N 34539633 MCAYHCFAVOLZLO-UHFFFAOYSA-N 124.168 1.202 30 50 ADEA in-vitro C=C[C@]1(O)CC2CC1C2 44082634 YSGFFYIGUOYNID-RRQHEKLDSA-N 124.183 1.333 30 50 ADEA C[C@@]1(C=O)COCc2ccccc21 238483888 PSFZLOMPJQUAAG-LLVKDONJSA-N 176.215 1.673 30 50 ADEA C=CCS(=O)(=O)c1ccc(C)cc1 231604 QTTZZUJXQPUOTF-UHFFFAOYSA-N 196.271 1.955 30 50 ADEA C=C[C@@H](C)C#N 2018408 WBAXCOMEMKANRN-RXMQYKEDSA-N 81.118 1.332 30 50 ADEA CN(C)C(=S)SCC#N 2140890 LVCZXSPJNILIPO-UHFFFAOYSA-N 160.267 1.090 30 50 ADEA in-vitro C#Cc1ccc2c(c1)OCO2 5112452 XMXCRJLWEKHZAV-UHFFFAOYSA-N 146.145 1.397 30 50 ADEA in-vitro C=C(C)CS 39363489 UFJYVTQALAAQEQ-UHFFFAOYSA-N 88.175 1.492 30 50 ADEA CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N/O 100225370 YRNPDSREMSMKIY-MTPPGBDRSA-N 181.235 1.842 30 50 ADEA C[C@]1([C@@H]2CC[C@@]3(C)O[C@H]3C2)CO1 17287670 RBHIUNHSNSQJNG-UTINFBMNSA-N 168.236 1.733 30 50 ADEA N#Cc1nc2ccc(N)cc2s1 34239041 ZOHSEULTWOYIMS-UHFFFAOYSA-N 175.216 1.750 30 50 ADEA in-vitro C#C/C(C)=C\CO[C@@H](C)OCC 44126318 JTRZVLCJKKJLNN-RNKPRXRFSA-N 168.236 1.965 30 50 ADEA C[C@@H]1CCC[C@]2(C1)O[C@@H]2C#N 307564521 DJYVTFKPAXBEGJ-IWSPIJDZSA-N 151.209 1.858 30 50 ADEA C=C[C@]1(C)CC[C@H](C(C)(C)O)O1 391156 BRHDDEIRQPDPMG-PSASIEDQSA-N 170.252 1.881 30 50 ADEA endogenous,in-man CC(=O)O[C@@H](C#N)c1ccco1 394179 CGGSYJJOFDQNJX-QMMMGPOBSA-N 165.148 1.407 30 50 ADEA in-vitro CC[C@H](C)S 6661091 LOCHFZBWPCLPAN-BYPYZUCNSA-N 90.191 1.715 30 50 ADEA COC/C=C\B1OC(C)(C)C(C)(C)O1 199493492 FBAOFKFCKHJXRU-SREVYHEPSA-N 198.071 1.820 30 50 ADEA CC(C)C[C@]1(C)O[C@H]1C#N 225230663 XLTWILJXXFYJSX-YUMQZZPRSA-N 139.198 1.714 30 50 ADEA N#CC[C@@H]1CCCCN1 72231514 NFZNSNZSCQCOCU-ZETCQYMHSA-N 124.187 1.042 30 50 ADEA in-vitro C#CCCC1(CCC(=O)NCC)N=N1 1875367147 PMLXVVOCRTXTIN-UHFFFAOYSA-N 193.250 1.478 30 50 ADEA N#CCc1ccc(O)c(O)c1 3133991 IXDSDBYUZFMVBW-UHFFFAOYSA-N 149.149 1.164 30 50 ADEA in-vitro Cc1cc(C#N)ccc1O 37733063 WTTADDGUHFYGEH-UHFFFAOYSA-N 133.150 1.572 30 50 ADEA C#Cc1ccc2ccc(=O)oc2c1 73374220 NGKXZMHLZMPKFE-UHFFFAOYSA-N 170.167 1.774 30 50 ADEA O=C1/C(=C/O)[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32 254734070 QTYMCERUYGIAAK-MJCQBWBMSA-N 174.199 1.615 30 50 ADEA Cc1ccc(C(=O)/C=C/C(=O)O)cc1 61858 VNJMEFZKYZHWEO-VOTSOKGWSA-N 190.198 1.819 30 50 ADEA in-vitro CC(C)(C)OC[C@@H]1CO1 2036855 SFJRUJUEMVAZLM-LURJTMIESA-N 130.187 1.200 30 50 ADEA in-vitro C=CCNC(=O)Nc1ccccc1 2169055 MLSKUXJIZZNRSU-UHFFFAOYSA-N 176.219 1.994 30 50 ADEA N#CC1(N)CCCCC1 19803365 HUMMCZRNZCKXHL-UHFFFAOYSA-N 124.187 1.172 30 50 ADEA in-vitro C#Cc1cc(C)ccc1N 32299734 VCOACWPANOYCBP-UHFFFAOYSA-N 131.178 1.559 30 50 ADEA CC(C)(O)c1ccc(C#N)c(F)c1 148486942 WYAKQHRMHARNSQ-UHFFFAOYSA-N 179.194 1.925 30 50 ADEA C=CCOC(=O)c1ccco1 1561522 SJRQTHAMRUOPBJ-UHFFFAOYSA-N 152.149 1.622 30 50 ADEA endogenous,in-man C=CCOC(=O)Cc1ccccc1 1693643 ZCDYAMJXVAUTIM-UHFFFAOYSA-N 176.215 1.958 30 50 ADEA endogenous,in-man C=C[C@](C)(O)CC 1716735 HFYAEUXHCMTPOL-LURJTMIESA-N 100.161 1.333 30 50 ADEA Cc1ccc(C#N)cc1N 2526462 IEWMNQUBZPVSSV-UHFFFAOYSA-N 132.166 1.449 30 50 ADEA in-vitro N#Cc1cc2ccccc2oc1=N 3850657 JDVCPYGMVAGCRM-UHFFFAOYSA-N 170.171 1.784 30 50 ADEA CN(C)Cc1cccc(C#N)c1 4825381 CWBMFVGIEVNOTQ-UHFFFAOYSA-N 160.220 1.620 30 50 ADEA Cc1cccc2c1NC(=O)/C2=N\O 17719565 ABYOCIIPFCSZNI-UHFFFAOYSA-N 176.175 1.125 30 50 ADEA N#Cc1cccnc1N1CCCCC1 19801863 QSVJDHRFGUCEDC-UHFFFAOYSA-N 187.246 1.944 30 50 ADEA in-vitro C1C[C@H]2O[C@H]2CC[C@H]2O[C@@H]12 38202271 USGYMDAUQBQWFU-SOSBWXJGSA-N 140.182 1.095 30 50 ADEA in-vitro CCOC(=O)[C@]12CCCC1=CC(=O)C2 95643178 HEGJRWMOGYDXCD-NSHDSACASA-N 194.230 1.619 30 50 ADEA in-vitro N/C(=C1/CCCCC1=O)C(F)(F)F 103625258 QDXHGGARXIFAPK-ALCCZGGFSA-N 193.168 1.905 30 50 ADEA O=C[C@H]1CCC1(F)F 1857779630 RFMBFUBHPPLKAI-SCSAIBSYSA-N 120.098 1.231 30 50 ADEA C#CP(=O)(OCC)OCC 2391211 GMXXBEBLTQMGCL-UHFFFAOYSA-N 162.125 1.843 30 50 ADEA COc1cccc(CC=O)c1 2581182 DELKCHMCSIXEHO-UHFFFAOYSA-N 150.177 1.437 30 50 ADEA CCc1ccc2c(c1)/C(=N\O)C(=O)N2 5908956 SDZOZLOPONJNBA-UHFFFAOYSA-N 190.202 1.379 30 50 ADEA O=Cc1ccc(C#CCCO)cc1 19088330 JNMGWHGSRGUHJY-UHFFFAOYSA-N 174.199 1.233 30 50 ADEA in-vitro N#CCC(=O)Nc1cc(F)ccc1F 19515713 ISWVCVSBAFFZHO-UHFFFAOYSA-N 196.156 1.817 30 50 ADEA CS/C(=N/C#N)N1CCCC1 100782463 FZDKIENKOSTPOW-VQHVLOKHSA-N 169.253 1.282 30 50 ADEA N#Cc1cnc(N)c2ncccc12 169726329 AHAJNWJIBXEBCD-UHFFFAOYSA-N 170.175 1.084 30 50 ADEA CC(C)(C=O)C1CCOCC1 238156152 BPEFDTWSZKRQHC-UHFFFAOYSA-N 156.225 1.638 30 50 ADEA N#Cc1cnc(N)c(Cl)c1 20218632 XDDIMILABMXHFG-UHFFFAOYSA-N 153.572 1.189 30 50 ADEA in-vitro Cc1c(NCC#N)cccc1C(=O)O 35287429 JKWRDAHAMJNQAC-UHFFFAOYSA-N 190.202 1.629 30 50 ADEA in-vitro CC(=O)O[C@H](C#N)c1cccnc1 65336816 JMDAZKUSHBEHOY-SECBINFHSA-N 176.175 1.209 30 50 ADEA N#CCc1ncncc1Cl 95082654 HSXNXCMGGODPSW-UHFFFAOYSA-N 153.572 1.196 30 50 ADEA SCCNC[C@H]1C[C@H]2CC[C@H]1C2 100108482 PLKDXSMVPJOXTJ-LPEHRKFASA-N 185.336 1.942 30 50 ADEA CN(C)c1cc(C#N)cc(C(=O)O)c1 117036507 HPSVQVNWZVCAQW-UHFFFAOYSA-N 190.202 1.322 30 50 ADEA in-vitro O=C[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21 1775956800 XKKCDFGCBUTNRJ-PQFOHKHZSA-N 136.194 1.477 30 50 ADEA SCc1ccco1 388704 ZFFTZDQKIXPDAF-UHFFFAOYSA-N 114.169 1.709 30 50 ADEA endogenous,in-man C[C@@H](N)c1cccc(C#N)c1 21297719 UTDRNGQVIRUPOC-SSDOTTSWSA-N 146.193 1.578 30 50 ADEA in-vitro C=C[C@H](O)C/C=C\C 43762843 CPGDYOFWPOGTGF-GLCRXLCDSA-N 112.172 1.500 30 50 ADEA C#CCNCc1ccccc1 19312725 LDYBFSGEBHSTOQ-UHFFFAOYSA-N 145.205 1.409 30 50 ADEA in-vitro C#CCNCc1ccc(OC)cc1 54958183 JZGHMJGUTONMCK-UHFFFAOYSA-N 175.231 1.418 30 50 ADEA in-vitro C=CCCCCCNC 68577240 RHYADGCARWUNMC-UHFFFAOYSA-N 127.231 1.952 30 50 ADEA in-vitro COC(=O)[C@@]1(C)O[C@@H]1c1ccccc1 147356559 CPPPKJUXIISPJL-KOLCDFICSA-N 192.214 1.690 30 50 ADEA in-vitro C=CCOCCO[C@H]1CCCCO1 263624923 VFQQZUIVGDABBH-JTQLQIEISA-N 186.251 1.732 30 50 ADEA C=CCOc1ccccc1CO 19094384 YMNIXHJCEMKHML-UHFFFAOYSA-N 164.204 1.744 30 50 ADEA in-vitro C=C1CCOCC1 32213901 NSELYKZLLNWRED-UHFFFAOYSA-N 98.145 1.353 30 50 ADEA in-vitro Cc1nc(Cl)c(C#N)c(Cl)n1 39934113 WTCXSVBJUSNPOI-UHFFFAOYSA-N 188.017 1.964 30 50 ADEA in-vitro COC(=O)c1cccc(C#N)c1OC 71617451 LOKKQGJLHMQLES-UHFFFAOYSA-N 191.186 1.353 30 50 ADEA N#CC1(c2ccccc2)COC1 95094581 IWRBDUUCHRYGBF-UHFFFAOYSA-N 159.188 1.478 30 50 ADEA CC(=O)C=C1Nc2ccccc2N1 100174188 ODZOTHHHZWWVHA-UHFFFAOYSA-N 174.203 1.954 30 50 ADEA COC(=O)C12C[C@@H]3CC1(C=O)C[C@@H]3C2 1857786559 MVNPMIRZWYZBRF-JZVMUCMXSA-N 194.230 1.165 30 50 ADEA C=CCc1c(O)cccc1C=O 157784 QVHRAGBOMUXWRI-UHFFFAOYSA-N 162.188 1.933 30 50 ADEA in-vitro N#Cc1ccc(C2CNC2)cc1 2029493 HSJBGIMFXZFGQR-UHFFFAOYSA-N 158.204 1.245 30 50 ADEA in-vitro COc1ccc(F)c(C#N)c1 2512362 VBZLRHYLNXWZIU-UHFFFAOYSA-N 151.140 1.706 30 50 ADEA in-vitro C=CC[C@](O)(C(=O)OC)C(F)(F)F 2560330 KLIFMERYWGSJJF-LURJTMIESA-N 198.140 1.029 30 50 ADEA N#Cc1cc(Br)c[nH]1 71372416 MDGARDUARHMMAR-UHFFFAOYSA-N 170.997 1.649 30 50 ADEA in-vitro C[C@@H]1CC[C@@H]2O[C@H]2C1 220323569 ULPDSNLBZMHGPI-VQVTYTSYSA-N 112.172 1.574 30 50 ADEA ON=Cc1ccc(-n2cncn2)cc1 255979982 IXQFSTIIAGMVKE-UHFFFAOYSA-N 188.190 1.075 30 50 ADEA O=C1C=CC=C[C@@H]2C[C@H]12 71785319 BMYAHGFOXUAXIW-RQJHMYQMSA-N 120.151 1.318 30 50 ADEA C#Cc1cncc(C)c1 72230807 FXIMYOJUVHJRRD-UHFFFAOYSA-N 117.151 1.371 30 50 ADEA in-vitro C#C[C@]1(O)C=C(C)[C@H]2C[C@H]1C2(C)C 245253560 HKBANSQGUKULIJ-SCVCMEIPSA-N 176.259 1.973 30 50 ADEA N#Cc1ncc(Cl)cn1 336445 XCZYVEHAGNDPGY-UHFFFAOYSA-N 139.545 1.002 30 50 ADEA in-vitro COc1cc(C#N)ccc1[N+](=O)[O-] 32911390 LCBUSDDLYBHQFA-UHFFFAOYSA-N 178.147 1.475 30 50 ADEA in-vitro COc1ccccc1[C@H](O)CC#N 501202 CIDAGKOSEVZIMA-SECBINFHSA-N 177.203 1.642 30 50 ADEA CCC#CCC 2012820 DQQNMIPXXNPGCV-UHFFFAOYSA-N 82.146 1.810 30 50 ADEA in-vitro N#CCc1ccc([N+](=O)[O-])c(F)c1 2243161 MWYMXAMNWIADMW-UHFFFAOYSA-N 180.138 1.800 30 50 ADEA in-vitro C=CC[C@@H](CCCOC=O)OC=O 45070171 CCUPLGBSAKLSFJ-VIFPVBQESA-N 186.207 1.057 30 50 ADEA Cc1cc(C2CC2)[nH]c(=O)c1C#N 116872111 SMGBURLUQWAZGR-UHFFFAOYSA-N 174.203 1.432 30 50 ADEA CC(C)(C#N)[C@@H]1CCCC1=O 238091276 IYCBWLCFUJHKSB-SSDOTTSWSA-N 151.209 1.905 30 50 ADEA C=C/C(O)=N/[C@]1(C(=N)O)CCCOC1 328600498 XVFUBTZQQXBEAH-SECBINFHSA-N 198.222 1.213 30 50 ADEA CCCC[C@@H](C#N)C(=O)OCC 2043524 YMUSKLAPOQSFAH-QMMMGPOBSA-N 169.224 1.879 30 50 ADEA N#Cc1ccc(CN)cc1F 39088392 QREAXVRKRXUJKQ-UHFFFAOYSA-N 150.156 1.156 30 50 ADEA in-vitro Cc1csc(C#N)n1 43681906 ZLJOKRUAKFPDRN-UHFFFAOYSA-N 124.168 1.323 30 50 ADEA in-vitro CC(=O)/C=C(/C)NC1CC1 100008324 FWHKZAVVFCBKTQ-WAYWQWQTSA-N 139.198 1.231 30 50 ADEA C[C@@H](O)/C=C/B1OC(C)(C)C(C)(C)O1 196351152 FTMZSELHFLRJHW-HYDMIIDASA-N 198.071 1.555 30 50 ADEA C=C(C)CNC(=O)c1cc(F)c[nH]1 307590650 CMNZHXPXGFDFMI-UHFFFAOYSA-N 182.198 1.460 30 50 ADEA C#CCN1CCC2(CCC2)C1 307680427 OIFFOLSODUJDIF-UHFFFAOYSA-N 149.237 1.496 30 50 ADEA CN(C)/C=C1\CCCC1=O 160211 ZDMLTTPLWSNBND-VOTSOKGWSA-N 139.198 1.185 30 50 ADEA C=C[C@H]1CC1(F)F 71621213 QCLGRUGHFNFAFX-BYPYZUCNSA-N 104.099 1.828 30 50 ADEA in-vitro C/C(N)=N/C1=NCCCCC1 72406652 NNIBUBKFFCVZML-UHFFFAOYSA-N 153.229 1.336 30 50 ADEA C#CCCCOc1ncccc1CN 263623314 GKXQZFCZEIYRTI-UHFFFAOYSA-N 190.246 1.333 30 50 ADEA CC[C@@H]1COB(c2ccccc2)O1 1857777209 LYOMSYSLUFYTOO-SNVBAGLBSA-N 176.024 1.207 30 50 ADEA CCC[C@H]1CO1 967428 SYURNNNQIFDVCA-YFKPBYRVSA-N 86.134 1.185 30 50 ADEA in-vitro CC1(C)C[C@H](C=O)CCO1 21952899 LQCOXFCJGIILHS-SSDOTTSWSA-N 142.198 1.391 30 50 ADEA in-vitro N#Cc1c[nH]c2ccc(C(=O)O)cc12 26895403 LISOQAPDNRYDND-UHFFFAOYSA-N 186.170 1.738 30 50 ADEA in-vitro C#Cc1ccc(NC(=O)C=C)cc1 116352657 TYWHWZBTVJILQU-UHFFFAOYSA-N 171.199 1.792 30 50 ADEA O/N=C1\[C@H]2C=C[C@H]1[C@H]1/C(=N/O)C=C[C@@H]21 257355619 BSQWDHCYZFISEV-FXQFOOLOSA-N 190.202 1.265 30 50 ADEA CCCC[C@@H]1CO1 1766635 WHNBDXQTMPYBAT-ZCFIWIBFSA-N 100.161 1.575 30 50 ADEA in-vitro N#CCCn1c(=O)cnc2ccccc21 2544856 YDLSGAAGRFUWMP-UHFFFAOYSA-N 199.213 1.310 30 50 ADEA C=C[C@](C)(O)CC(C)C 5760095 AOOGNPSUQVRFMF-QMMMGPOBSA-N 128.215 1.970 30 50 ADEA N#Cc1cc(Cl)c[nH]1 39194116 DUZOBCCYLYWQGV-UHFFFAOYSA-N 126.546 1.540 30 50 ADEA N#Cc1ccc(CO)c(Cl)c1 95942582 ZECBKYXCUGIQJV-UHFFFAOYSA-N 167.595 1.704 30 50 ADEA in-vitro CC[C@H](CO)Nc1ccc(C#N)nc1 131878666 DVFAHWSVSLEXOS-MRVPVSSYSA-N 191.234 1.136 30 50 ADEA CCCCCCB1OCCNCCO1 169747912 PVDFIELIQQRDBY-UHFFFAOYSA-N 199.103 1.691 30 50 ADEA C=C(COC)B1OC(C)(C)C(C)(C)O1 206183846 CIKBASZWGDPBIB-UHFFFAOYSA-N 198.071 1.820 30 50 ADEA CNc1ccc(C#N)c(Cl)n1 242464100 DVXWALNXBTWSND-UHFFFAOYSA-N 167.599 1.648 30 50 ADEA COCC1(CC#N)CCOCC1 261320384 IEDRBZJFNARZGS-UHFFFAOYSA-N 169.224 1.343 30 50 ADEA N#Cc1c(F)ccc([N+](=O)[O-])c1F 156607 JQHDRFKDZHGEBQ-UHFFFAOYSA-N 184.101 1.745 30 50 ADEA in-vitro C(C[C@@H]1O[C@H]1C[C@H]1CO1)C[C@@H]1CO1 1716568 HMEICDIGPORGFI-KATARQTJSA-N 184.235 1.112 30 50 ADEA C=CCN1C(=O)C(=O)c2ccccc21 2026703 ZWNYDPBLEDGGQD-UHFFFAOYSA-N 187.198 1.402 30 50 ADEA in-vitro C=CC[C@@H](C(=O)NC(N)=O)C(C)C 2034902 KSUUMAWCGDNLFK-SSDOTTSWSA-N 184.239 1.030 30 50 ADEA in-man CC1=CC[C@H]2C(=O)C=CC(=O)[C@H]2C1 18126241 NHJJSOMKTLLJIX-BDAKNGLRSA-N 176.215 1.667 30 50 ADEA C#Cc1ccnc(Cl)n1 39053293 VXDNUKMWRNCQLT-UHFFFAOYSA-N 138.557 1.111 30 50 ADEA CCNC(=S)N(C)N=C(C)C 164964628 SYPLESZVMOUGGF-UHFFFAOYSA-N 173.285 1.208 30 50 ADEA C[C@H](C#N)NC(=O)[C@H]1C[C@@H]1C1CC1 306175008 MQLMVAPBFKIFNG-VDAHYXPESA-N 178.235 1.061 30 50 ADEA N#Cc1c[nH]nc1C(F)(F)F 1396895 HNIRANRLHUHUOS-UHFFFAOYSA-N 161.086 1.300 30 50 ADEA N#Cc1ncncc1Br 34171742 NVDDWOVFQZUEGS-UHFFFAOYSA-N 183.996 1.111 30 50 ADEA in-vitro C[C@@H](C(=O)O)c1ccc(C#N)cc1 98086115 YSVNGBYVEJEXGO-SSDOTTSWSA-N 175.187 1.746 30 50 ADEA C[C@@H]1Cc2cc(C#N)ccc2N1 212057777 ZBYZNDDDEZXVLZ-SSDOTTSWSA-N 158.204 1.915 30 50 ADEA ON=C1CCN2CCCC[C@@H]12 252504438 BHCNDTJIZUCUSC-QMMMGPOBSA-N 154.213 1.075 30 50 ADEA COc1cc(CC#N)ccc1O 407041 SDVYWMWQCJEYTC-UHFFFAOYSA-N 163.176 1.467 30 50 ADEA in-vitro C[C@H]1CCC[C@@H](C)N1CC#CCO 2268431 YBWMZMSJTOAEPD-PHIMTYICSA-N 181.279 1.245 30 50 ADEA N#Cc1sc(N)nc1Cl 66331947 RPZOZNMZMQMLMY-UHFFFAOYSA-N 159.601 1.250 30 50 ADEA in-vitro C=C1CC(F)(F)C1 91305941 BAJWEGORVHJWFY-UHFFFAOYSA-N 104.099 1.972 30 50 ADEA in-vitro CCOC#C[C@@H](O)C1CCCC1 95628891 ACJBVSWZVNBTFS-SNVBAGLBSA-N 168.236 1.535 30 50 ADEA C/C(C/C(C)=N/O)=N\O 96034867 WBRYLZHYOFBTPD-YDFGWWAZSA-N 130.147 1.077 30 50 ADEA O=C[C@H]1CCc2ccccc2O1 114581539 PUMRUSBKNSBTAL-SECBINFHSA-N 162.188 1.579 30 50 ADEA CC(F)(F)CCOS(C)(=O)=O 168605246 GNHJANXAAWJSJU-UHFFFAOYSA-N 188.195 1.008 30 50 ADEA C#Cc1ccc(OC)nc1OC 238339249 QGWVTXQFUJCCGH-UHFFFAOYSA-N 163.176 1.080 30 50 ADEA C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1 391154 BRHDDEIRQPDPMG-WCBMZHEXSA-N 170.252 1.881 30 50 ADEA endogenous,in-man C#C[C@@H](O)c1ccccc1 1673125 UIGLAZDLBZDVBL-SECBINFHSA-N 132.162 1.353 30 50 ADEA in-vitro CC(=O)c1cc(C#N)ccc1O 2575299 HSZUUVJFZOGAMB-UHFFFAOYSA-N 161.160 1.466 30 50 ADEA in-vitro N#CCc1cccc(C#N)c1 19280260 OQKZSMMMKYJQJP-UHFFFAOYSA-N 142.161 1.624 30 50 ADEA in-vitro C#Cc1ccc(C(=O)O)c(C(=O)O)c1 39419323 GWDWBZQHNHBODA-UHFFFAOYSA-N 190.154 1.064 30 50 ADEA CN(CC#N)c1ccc([N+](=O)[O-])cc1 43794157 DJOYTAUERRJRAT-UHFFFAOYSA-N 191.190 1.555 30 50 ADEA in-vitro O/N=C1/CCCc2cccnc21 101934231 CDBBPOISMDNVNQ-FLIBITNWSA-N 162.192 1.596 30 50 ADEA C#CCCC 2031638 IBXNCJKFFQIKKY-UHFFFAOYSA-N 68.119 1.420 30 50 ADEA C=CCNC(=O)Cc1ccccc1C 14562069 UDLXZHBQFOOVOT-UHFFFAOYSA-N 189.258 1.840 30 50 ADEA C#CCN[C@H](C)c1ccccc1 19459482 UKYMPSBRJNWAAY-SNVBAGLBSA-N 159.232 1.970 30 50 ADEA in-vitro C#CCCCNC(=O)OC(C)(C)C 39094426 JTPJJKZSKWNWKK-UHFFFAOYSA-N 183.251 1.925 30 50 ADEA in-vitro CCOC(=O)[C@H](C#N)C(=O)C1CCC1 101368208 XPVJMAQDMRKEBG-MRVPVSSYSA-N 195.218 1.058 30 50 ADEA N#Cc1cc(C2CC2)nnc1Cl 238575438 QPZGGEHIEOWBQG-UHFFFAOYSA-N 179.610 1.879 30 50 ADEA CC(=O)Oc1ccc(C#N)cc1 5438284 CJGXWABHYYJNJH-UHFFFAOYSA-N 161.160 1.484 30 50 ADEA COc1ccccc1C1(C=O)CC1 20418052 WBQJOMDQEGZEPN-UHFFFAOYSA-N 176.215 1.926 30 50 ADEA N#CCS(=O)(=O)C1CCCCC1 32007992 ZODCWZQJSKXQSI-UHFFFAOYSA-N 187.264 1.257 30 50 ADEA C[C@@H](O)C#C[Si](C)(C)C 169746925 HJJSDJHRTMFJLP-SSDOTTSWSA-N 142.274 1.248 30 50 ADEA CCOc1cc(C=NO)ccc1O 252369908 AZAMLLOELYKGDG-UHFFFAOYSA-N 181.191 1.599 30 50 ADEA C[C@H]1CCC(=O)C[C@H]1N(C)CCC#N 725360168 IIVAROSWETVTCT-GXSJLCMTSA-N 194.278 1.590 30 50 ADEA CSc1ncccc1C#N 91886 FSQOYVXHBRURAA-UHFFFAOYSA-N 150.206 1.675 30 50 ADEA Cc1ccc(/C=N\O)o1 169291 VJBRLHBYLMMWER-DAXSKMNVSA-N 125.127 1.396 30 50 ADEA C=CCOC(=O)c1ccc(N)c(F)c1 16082603 XCRZAIPPBHIKOR-UHFFFAOYSA-N 195.193 1.751 30 50 ADEA in-vitro N#Cc1ncc(CCCO)cc1F 77011188 NJWTUIURZDXJEU-UHFFFAOYSA-N 180.182 1.017 30 50 ADEA in-vitro Fc1ccc(OC[C@H]2CO2)cc1 162774 CGWDABYOHPEOAD-VIFPVBQESA-N 168.167 1.603 30 50 ADEA in-vitro Cc1cccnc1C#N 335976 WBXZCDIZXWDPBL-UHFFFAOYSA-N 118.139 1.262 30 50 ADEA in-vitro SCC1CC1 6855089 JDMINEJTNOBFFD-UHFFFAOYSA-N 88.175 1.326 30 50 ADEA C[C@H]1O[C@H]1C(F)(F)F 8101013 CHQUINRDKAWANM-PWNYCUMCSA-N 126.077 1.336 30 50 ADEA CC(=O)/C=C(\C)O 100009099 POILWHVDKZOXJZ-ONEGZZNKSA-N 100.117 1.037 30 50 ADEA in-vitro C=CC12C3[C@H]4C5CC([C@H]41)[C@@H]2[C@H]53 216379477 VSFKHPHGUHFNTH-YUAIBTFJSA-N 144.217 1.930 30 50 ADEA N#CCN1CCC[C@H]1[C@H]1CCCO1 306853066 SQAZCVRACZDMMC-VHSXEESVSA-N 180.251 1.153 30 50 ADEA CC(C)(C)OC[C@H]1CO1 2036854 SFJRUJUEMVAZLM-ZCFIWIBFSA-N 130.187 1.200 30 50 ADEA in-vitro COc1ccc(CC#N)c([N+](=O)[O-])c1 14982952 GFFVSMHCRCHFEI-UHFFFAOYSA-N 192.174 1.669 30 50 ADEA in-vitro C=C(C)C(=O)O[C@]1(C)CCOC(=O)C1 34049851 JANRUIBBIKVUHU-SNVBAGLBSA-N 198.218 1.201 30 50 ADEA in-vitro CC(=O)c1ccc(Cl)c(C#N)n1 221966470 VGMJLRWOQZCJNV-UHFFFAOYSA-N 180.594 1.809 30 50 ADEA C#CC1(OCC(=O)O)CCCCC1 958527598 AXFFSWAYEXUNAX-UHFFFAOYSA-N 182.219 1.424 30 50 ADEA N#CC1(CC(=O)O)CCCCC1 2529197 YGFXLCAKCKPSQQ-UHFFFAOYSA-N 167.208 1.935 30 50 ADEA in-vitro C#Cc1cnc2ccoc2c1 38534107 JUJFZXIEHAJRBN-UHFFFAOYSA-N 143.145 1.809 30 50 ADEA in-vitro C=C[C@H]1CCCC(=O)O1 45071686 OMNMDLYYHJQRAI-LURJTMIESA-N 126.155 1.268 30 50 ADEA N#CCS(=O)(=O)c1ccc(F)cc1 95593 WBXJZTLPEMITJL-UHFFFAOYSA-N 199.206 1.123 30 50 ADEA in-vitro O/N=C1\CCOc2ccccc21 6535799 LOWLISSVPQGXNV-CSKARUKUSA-N 163.176 1.647 30 50 ADEA in-vitro C=C1CC(C(=O)O)C1 507077 NNKLICLIBKMDOY-UHFFFAOYSA-N 112.128 1.037 30 50 ADEA in-vitro C=C(CC)C(=O)O 967163 WROUWQQRXUBECT-UHFFFAOYSA-N 100.117 1.037 30 50 ADEA endogenous,in-man C=C(CC)C(=O)OCC 1583128 OUGJKAQEYOUGKG-UHFFFAOYSA-N 128.171 1.516 30 50 ADEA in-vitro C#Cc1ccsc1 2526546 MJHLPKWONJUCFK-UHFFFAOYSA-N 108.165 1.729 30 50 ADEA in-vitro COc1cccc(CC#N)c1OC 2565987 VAOKGCHIOACZHR-UHFFFAOYSA-N 177.203 1.770 30 50 ADEA in-vitro C=C(C[C@H](O)C(C)C)[C@@H](C)O 43199117 WFVBEHIZUTYQBV-BDAKNGLRSA-N 158.241 1.330 30 50 ADEA CC(C)c1cccc(B2OCCO2)c1 169747922 PLCPWJGXPKHMSG-UHFFFAOYSA-N 190.051 1.552 30 50 ADEA in-vitro CO/N=C1\CCCc2[nH]c(=O)ccc21 134530 BJQUMZQJMQHMPZ-FMIVXFBMSA-N 192.218 1.062 30 50 ADEA CC1(C)CC(=O)C(CCC#N)C(=O)C1 3998416 HJRMUFGRZMVPIN-UHFFFAOYSA-N 193.246 1.865 30 50 ADEA O=C(C[n+]1ccccc1)c1cccnc1 5716800 LRJHETMMACSVJS-UHFFFAOYSA-N 199.233 1.252 30 50 ADEA CC[C@](C)(O)C#C[C@](C)(O)CC 12358992 NUYADIDKTLPDGG-AOOOYVTPSA-N 170.252 1.312 30 50 ADEA CC#CCOc1ncccc1C#N 263622833 BHMRBNRSKDPGEU-UHFFFAOYSA-N 172.187 1.355 30 50 ADEA C[C@@]1(c2ccccc2F)O[C@@H]1C#N 307677873 MRWVAIIDQIPNLV-ZJUUUORDSA-N 177.178 1.963 30 50 ADEA N#Cc1c(F)c(F)c(O)c(F)c1F 406743 JJUQENYUEZBNLS-UHFFFAOYSA-N 191.083 1.820 30 50 ADEA Cc1cc(C)n(-c2ncccc2C#N)n1 19476255 HKEOEBRECSAQNE-UHFFFAOYSA-N 198.229 1.756 30 50 ADEA N#Cc1cccnc1-n1ccnc1 19804544 WTCYHIRTEOPQOQ-UHFFFAOYSA-N 170.175 1.139 30 50 ADEA in-vitro C=C(C)C(=O)O[C@@]1(C)CCOC(=O)C1 34049852 JANRUIBBIKVUHU-JTQLQIEISA-N 198.218 1.201 30 50 ADEA in-vitro N#Cc1ccc2c(N)noc2c1 40448352 OCJIURFDSUKEMM-UHFFFAOYSA-N 159.148 1.282 30 50 ADEA in-vitro N#Cc1c([N+](=O)[O-])ccc(F)c1F 138020857 ZQODJFMGXOQZOC-UHFFFAOYSA-N 184.101 1.745 30 50 ADEA C#C[C@]1(O)C[C@H](C)N[C@@H]2CCCC[C@@H]21 215820866 CGXPLMNBJQMOOL-YFKTTZPYSA-N 193.290 1.291 30 50 ADEA C[C@H]1CCCC[C@]1(C)NC(=O)CC#N 306426097 JUQFDBOKRWIYEV-ONGXEEELSA-N 194.278 1.985 30 50 ADEA N#Cc1ccc(CCO)cc1 167006 RBSJBNYPTGMZIH-UHFFFAOYSA-N 147.177 1.093 30 50 ADEA in-vitro C=C(C)OCC 2563426 FSGHEPDRMHVUCQ-UHFFFAOYSA-N 86.134 1.557 30 50 ADEA C#CCOc1ccc(CO)cc1OC 2585590 FCMRZOCPIJXDLQ-UHFFFAOYSA-N 192.214 1.200 30 50 ADEA CN(C)/C=N/c1ccccc1 15886712 SRPCLECGIYMIMN-CSKARUKUSA-N 148.209 1.908 30 50 ADEA in-vitro N#CC12CCC(N)(CC1)CC2 39048517 PZVBMICXEFMWCO-UHFFFAOYSA-N 150.225 1.562 30 50 ADEA CCC1(CC)O[C@]1(CC)C(=O)OC 147436295 UFZMLSNZYQVVCB-SNVBAGLBSA-N 186.251 1.897 30 50 ADEA CCN(CC)CC#CC(C)(C)O 2931322 UITKNHVNSHJCJY-UHFFFAOYSA-N 169.268 1.103 30 50 ADEA CC1=CC(=O)C[C@@H](C)C1 3860411 NOQKKFBBAODEHN-ZETCQYMHSA-N 124.183 1.932 30 50 ADEA in-vitro CC(C)(C)/C=N/O 100644375 OEFVJAZWSLPDEP-GQCTYLIASA-N 101.149 1.493 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2O[C@@]2(C)C1 115676406 FOLFDQYCYNSXEU-XVKPBYJWSA-N 199.250 1.395 30 50 ADEA N#Cc1cccc([N+](=O)[O-])c1C#N 281554 UZJZIZFCQFZDHP-UHFFFAOYSA-N 173.131 1.338 30 50 ADEA in-vitro CC(C)=CC(=O)C[C@H](O)C(C)C 2173610 JOXVWSAAABTPGF-JTQLQIEISA-N 170.252 1.929 30 50 ADEA C#CCOc1ccccc1C(=O)OC 3883240 WYKFWIYGJGNLRD-UHFFFAOYSA-N 190.198 1.485 30 50 ADEA in-vitro CC(C)COCCC#N 5759365 PHLODXGIZNXWBL-UHFFFAOYSA-N 127.187 1.573 30 50 ADEA in-vitro N#Cc1c(Cl)ccc(N)c1N 146771091 FJSOJNZXBJCWNZ-UHFFFAOYSA-N 167.599 1.376 30 50 ADEA in-vitro c1cnn(C[C@H]2C[C@@H]3O[C@@H]3C2)c1 1535543837 WFYWETUDHRWVST-PSVAKVPMSA-N 164.208 1.061 30 50 ADEA COc1ccc(C#N)c(C(=O)O)c1 150627 GIVYSLAWUDQJKC-UHFFFAOYSA-N 177.159 1.265 30 50 ADEA in-vitro C=CCOC(=O)COc1ccccc1 1600957 VUFZVGQUAVDKMC-UHFFFAOYSA-N 192.214 1.795 30 50 ADEA endogenous,in-man C[C@@]1(C#N)CCCO1 5764282 ANKPAVMLGPOZOZ-LURJTMIESA-N 111.144 1.079 30 50 ADEA in-vitro O=C1CCCN1C#Cc1ccccc1 218097988 HTTSVXZDXSLAOJ-UHFFFAOYSA-N 185.226 1.618 30 50 ADEA CCCCNCCC#N 1672465 FPGVMJDQNJEAJM-UHFFFAOYSA-N 126.203 1.290 30 50 ADEA in-vitro N#CCC(=O)NCc1cccc(F)c1 20473702 XOWWTVMFRJBSHO-UHFFFAOYSA-N 192.193 1.356 30 50 ADEA in-vitro C=CCC(O)(CC=C)[C@@H]1CCCN1 286756 GVRIOVVQHOPRJB-JTQLQIEISA-N 181.279 1.622 30 50 ADEA C#CC(OCC)OCC 388478 RGUXEWWHSQGVRZ-UHFFFAOYSA-N 128.171 1.019 30 50 ADEA in-vitro CCc1noc(C)c1CC#N 398481 QYCDAGARNYZQAZ-UHFFFAOYSA-N 150.181 1.612 30 50 ADEA C=CCCCCN 2392139 FICBXRYQMBKLJJ-UHFFFAOYSA-N 99.177 1.301 30 50 ADEA in-vitro C[C@H]1O[C@@H]1C(F)(F)F 2560333 CHQUINRDKAWANM-GBXIJSLDSA-N 126.077 1.336 30 50 ADEA C=CCOC(=O)COCCC(C)C 2573510 XCWPXUNHSPOFGV-UHFFFAOYSA-N 186.251 1.778 30 50 ADEA in-vitro O=C(O)C#Cc1ccc([N+](=O)[O-])cc1 4322436 SMMZCQTZVBTDLS-UHFFFAOYSA-N 191.142 1.031 30 50 ADEA in-vitro C=CCn1ncc(C=O)c1C 4992654 DUBVKFJTRDGXSE-UHFFFAOYSA-N 150.181 1.190 30 50 ADEA in-vitro N#CCc1ccccc1O 14502872 WMWRBGOAZXDIDN-UHFFFAOYSA-N 133.150 1.458 30 50 ADEA in-vitro O=C[C@@H]1C[C@@]12CCCOC2 211723763 ITZWZKPEAUCSCB-JGVFFNPUSA-N 140.182 1.002 30 50 ADEA C[C@H](O)C#CCN1[C@H](C)CCC[C@H]1C 239377988 OJLCSTOZJSMUKT-UTUOFQBUSA-N 195.306 1.634 30 50 ADEA C[C@@H]1C[C@@H]1C(=O)N[C@](C)(C#N)C1CC1 685939871 AIBVAWABOVEHGE-POZPLHJXSA-N 192.262 1.451 30 50 ADEA N#Cc1ccccc1C=O 1499726 QVTPWONEVZJCCS-UHFFFAOYSA-N 131.134 1.371 30 50 ADEA in-vitro CCOC(=O)[C@@H](C#N)C(C)(C)C#N 2045264 BRGYCCHEMNLMCK-SSDOTTSWSA-N 180.207 1.239 30 50 ADEA C[C@H]1OCC[C@H]1S 4262494 DBPHPBLAKVZXOY-RFZPGFLSSA-N 118.201 1.094 30 50 ADEA endogenous,in-man N#CCc1cccc(C(=O)O)c1 8729744 DATIHVJZEPOWPT-UHFFFAOYSA-N 161.160 1.451 30 50 ADEA in-vitro C[C@@H]1[C@H](C=O)[C@@H]1C1CC1 225479433 XCQPMRZCCKATIP-DTLFHODZSA-N 124.183 1.477 30 50 ADEA C=C[C@H](C)NC(=O)c1cc(F)c[nH]1 306613671 OAZOMGOKMHRXDA-LURJTMIESA-N 182.198 1.458 30 50 ADEA N#Cc1ccccc1OC[C@@H]1CO1 2382846 BIJYXIOVXFBJEP-VIFPVBQESA-N 175.187 1.336 30 50 ADEA in-vitro COC(OC)[C@H]1CC=C(C)C(=O)C1 45071378 APSYVGIRVKDAGX-QMMMGPOBSA-N 184.235 1.531 30 50 ADEA O/N=C/c1ccc2c(c1)CCO2 168093 KZPPLHLNEOMCIV-UXBLZVDNSA-N 163.176 1.430 30 50 ADEA in-vitro CNC(=O)O/N=C/C(C)(C)SC 1532114 QGLZXHRNAYXIBU-WEVVVXLNSA-N 190.268 1.470 30 50 ADEA in-vitro C#CC(O)(CC)CC 1687027 PUNRPAWKFTXZIW-UHFFFAOYSA-N 112.172 1.171 30 50 ADEA in-vitro N#Cc1ccc(S)nc1 12336426 LZYRRRJMTSOOJU-UHFFFAOYSA-N 136.179 1.242 30 50 ADEA in-vitro COc1cc(C#N)ccc1C(=O)O 34491523 ZMYZUBQHLGJMDS-UHFFFAOYSA-N 177.159 1.265 30 50 ADEA in-vitro CCOC(=O)CCCC/C=N/O 43762799 AVXAXOYULPAUQZ-VQHVLOKHSA-N 173.212 1.570 30 50 ADEA C/C(=N\O)c1ccc(N)cc1 95627761 ZIBZGXFVQGQEBO-UXBLZVDNSA-N 150.181 1.467 30 50 ADEA N#Cc1nc(C(=O)O)ccc1Cl 238665767 YXBWUTRMJBLCBC-UHFFFAOYSA-N 182.566 1.305 30 50 ADEA ON=Cc1ccc2c(c1)OCO2 254295452 VDAJDWUTRXNYMU-UHFFFAOYSA-N 165.148 1.223 30 50 ADEA C#CC1CC(F)(F)C1 585164282 NEDKLPKMGRXYOK-UHFFFAOYSA-N 116.110 1.665 30 50 ADEA COc1nc(C)cc(C)c1C#N 75099 WEJLKGQPSKTCBR-UHFFFAOYSA-N 162.192 1.579 30 50 ADEA in-vitro Cc1cnc2nc(N)c(C#N)cc2c1 39961350 AWOYWYUGJKKFNO-UHFFFAOYSA-N 184.202 1.392 30 50 ADEA N#Cc1ccnc(Br)n1 85224509 RZYRDSCFCCTHJV-UHFFFAOYSA-N 183.996 1.111 30 50 ADEA in-vitro CC[C@@H](C)C(=O)/C=C/N(C)C 307694229 VTCVLNYKYCYVQH-HYDMIIDASA-N 155.241 1.677 30 50 ADEA CC#CC(=O)N[C@@H](CC)c1cocn1 1875378578 GTLHUVFINXRRKX-QMMMGPOBSA-N 192.218 1.265 30 50 ADEA CCCCCCC[C@H](N)C(=O)O 1570978 JVPFOKXICYJJSC-QMMMGPOBSA-N 173.256 1.759 30 50 ADEA biogenic,in-vitro C#Cc1c(C)nn(C)c1C 20030666 LSZCMIHELJFHCK-UHFFFAOYSA-N 134.182 1.018 30 50 ADEA in-vitro CC(C)(C)OC(=O)NCCCC#N 39094447 HATNBHAMKDNLMC-UHFFFAOYSA-N 184.239 1.815 30 50 ADEA in-vitro Cc1csc(CC#N)n1 164976 XSRRCOBFMZWKJR-UHFFFAOYSA-N 138.195 1.518 30 50 ADEA in-vitro CN(CCC#N)c1ccc(C=O)cc1 1848488 DNRTTXXWWAKULZ-UHFFFAOYSA-N 188.230 1.849 30 50 ADEA in-vitro CCCCCCCNS(C)(=O)=O 3165206 CJVSMKINEHJIAX-UHFFFAOYSA-N 193.312 1.506 30 50 ADEA N#CCCc1ccccn1 14987721 KWGZNYCFTYOQHV-UHFFFAOYSA-N 132.166 1.538 30 50 ADEA in-vitro O=CC1CCC2(CC1)COC2 306162712 WKWIPEBABZZMGO-UHFFFAOYSA-N 154.209 1.392 30 50 ADEA in-vitro Cc1cccc(OC[C@@H]2CO2)c1 2035180 WYAFQPYCJBLWAS-SNVBAGLBSA-N 164.204 1.773 30 50 ADEA in-vitro N#CCCn1c(=O)oc2ccccc21 2169249 CAVKDMJWXRXNJH-UHFFFAOYSA-N 188.186 1.508 30 50 ADEA in-vitro CCCC(=O)OC1=C(C)CCC1=O 5819613 SUJWBOKDKMEAOQ-UHFFFAOYSA-N 182.219 1.967 30 50 ADEA CC(C)Nc1ncccc1C#N 19479534 GTFMJXOQGAWSJU-UHFFFAOYSA-N 161.208 1.774 30 50 ADEA in-vitro C[C@H](O)CNCC#Cc1ccccc1 19691026 WASDIJSXKKBPIQ-NSHDSACASA-N 189.258 1.009 30 50 ADEA N#C[C@@H]1CCCC12OCCO2 44125664 IWVIUBAPHHNMSP-ZETCQYMHSA-N 153.181 1.053 30 50 ADEA CSCC1(C=O)CCOCC1 1857787172 LMHMJOKBHGLEBO-UHFFFAOYSA-N 174.265 1.345 30 50 ADEA N#Cc1ccc(CS)cc1 58240174 NZKAHCXIOQIGCS-UHFFFAOYSA-N 149.218 1.988 30 50 ADEA in-vitro NCc1ccc(C#CC2CC2)cc1 585143531 BMVUZIODXKWFCH-UHFFFAOYSA-N 171.243 1.907 30 50 ADEA C=CC[C@H](O)CCC 2026432 AQTUHJABKZECGA-ZETCQYMHSA-N 114.188 1.724 30 50 ADEA C=C(C)CCOP(=O)(O)O 2557111 QMZRXYCCCYYMHF-UHFFFAOYSA-N 166.113 1.062 30 50 ADEA in-vitro N#Cc1cc(F)ccc1N 2583740 VFQDFQDXMNVDPW-UHFFFAOYSA-N 136.129 1.280 30 50 ADEA in-vitro N#Cc1n[nH]c2ccccc12 5544212 REHRQXVEAXFIML-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro N#Cc1ccc2oc(=O)ccc2c1 33952309 MCSNBULGQKALQK-UHFFFAOYSA-N 171.155 1.665 30 50 ADEA C#Cc1ccc(F)c(C=O)c1F 1857785433 OEQDUTRKVJBXRV-UHFFFAOYSA-N 166.126 1.759 30 50 ADEA CC(C)(C)CC#N 1587819 XFOWYEKVIRMOBI-UHFFFAOYSA-N 97.161 1.946 30 50 ADEA in-vitro CC(C)(C=O)CN1CCCC1 2565592 HZOLQLXOHPPKRA-UHFFFAOYSA-N 155.241 1.307 30 50 ADEA in-vitro C=CCC12C(=O)CCC1CCC2=O 45072195 YNEWJQVGBWYTCL-UHFFFAOYSA-N 178.231 1.891 30 50 ADEA Cc1noc(-c2ccc(C#N)cc2)n1 146169391 KEANHZPGKNKJFT-UHFFFAOYSA-N 185.186 1.917 30 50 ADEA C/C(=C\CO)B1OC(C)(C)C(C)(C)O1 201634044 VNNHUQAJHVXMJC-SOFGYWHQSA-N 198.071 1.556 30 50 ADEA CNC12CCC(C#N)(CC1)CC2 888086824 UGGTZBIOFNHGJR-UHFFFAOYSA-N 164.252 1.822 30 50 ADEA O=C[C@@]12C[C@@H]1CCC2(F)F 1857780751 KRJURXWMDFKBRH-WDSKDSINSA-N 146.136 1.621 30 50 ADEA CC(=O)SCCC#N 2584629 BMBATCYWJILFCR-UHFFFAOYSA-N 129.184 1.180 30 50 ADEA N#CCOc1ccc(F)cc1F 12336409 RQGCOFGRVHZLPS-UHFFFAOYSA-N 169.130 1.867 30 50 ADEA in-vitro C1=CCC[C@H]2O[C@H]2CC1 1690625 YWFPXWMSGJXUFS-OCAPTIKFSA-N 124.183 1.884 30 50 ADEA in-vitro Cc1ccc(C#N)cc1 1696575 VCZNNAKNUVJVGX-UHFFFAOYSA-N 117.151 1.867 30 50 ADEA N#C[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2 100251249 ZIYYHYDFGKXORA-CKIJPRSSSA-N 177.247 1.841 30 50 ADEA CC1(C)[C@H]2C/C(=N\O)[C@@](C)(NO)C[C@@H]21 226853090 PQTBPHBYWMYLHI-GIMVJQDHSA-N 198.266 1.620 30 50 ADEA Cc1c(C#N)nn(-c2cccnc2)c1N 238854501 OAEWBOSXVQAOGM-UHFFFAOYSA-N 199.217 1.030 30 50 ADEA in-vitro CN(C)c1cccc(N(C)C)c1C#N 140807 ACOQDKIUGAKZTC-UHFFFAOYSA-N 189.262 1.690 30 50 ADEA N#Cc1ccccc1-n1ccnc1 166387 MNKBJOSIVSQUBI-UHFFFAOYSA-N 169.187 1.744 30 50 ADEA in-vitro OCC#Cc1ccccc1Cl 2525614 VPTSXDNZKHJDLN-UHFFFAOYSA-N 166.607 1.684 30 50 ADEA in-vitro COC(=O)[C@@H](C#N)C1=CCCCC1 4822598 PZHBBPQFEOOLQL-VIFPVBQESA-N 179.219 1.800 30 50 ADEA N#Cc1cccc(CCO)c1 34410525 SDFBOAJVHGKEAO-UHFFFAOYSA-N 147.177 1.093 30 50 ADEA in-vitro C[C@@H]1CC[C@H]2O[C@H]2C1 147390345 ULPDSNLBZMHGPI-QYNIQEEDSA-N 112.172 1.574 30 50 ADEA C=CC[C@H](C(=O)NC(N)=O)C(C)C 2034903 KSUUMAWCGDNLFK-ZETCQYMHSA-N 184.239 1.030 30 50 ADEA in-man N#C[C@@H]1CCC=CCC[C@H]1O 536955586 QXBXWLCMIJWBBQ-DTWKUNHWSA-N 151.209 1.617 30 50 ADEA COC(=O)[C@@H](C=O)c1ccccc1F 601008709 YGPIWPCHSUOSLM-QMMMGPOBSA-N 196.177 1.281 30 50 ADEA CCCCCC#CC=O 1995132 DUUGWLGPIZCNLM-UHFFFAOYSA-N 124.183 1.769 30 50 ADEA CC[C@@H](C#N)NC(=O)c1ccccc1 2518948 UAMIRZPPHTZDMI-JTQLQIEISA-N 188.230 1.719 30 50 ADEA in-vitro N#Cc1cccc(CCC(=O)O)c1 34170981 GZVGDSHPRRFWFQ-UHFFFAOYSA-N 175.187 1.575 30 50 ADEA in-vitro N#CCc1ncccc1F 39051391 MLTZCNARUQTCBM-UHFFFAOYSA-N 136.129 1.287 30 50 ADEA in-vitro N#CC1CC(F)(F)C1 42750804 RCXLAPBURAMYKG-UHFFFAOYSA-N 117.098 1.555 30 50 ADEA in-vitro CC1(C)CCC(=O)[C@@H](C=O)C1 100675460 NLQPHBAIRKKSBI-SSDOTTSWSA-N 154.209 1.581 30 50 ADEA in-vitro CCC[C@@]1(C)O[C@@H]1C#N 143850046 WRHJTRMKXAMWMX-RNFRBKRXSA-N 125.171 1.468 30 50 ADEA CCOC(=O)[C@H]1CC[C@H](C=O)CC1 252517717 PRZDWMBBAYQZOR-KYZUINATSA-N 184.235 1.555 30 50 ADEA in-vitro COc1cc(OC)c(C#N)c(OC)c1 388350 GBRHJUMDNWLSCT-UHFFFAOYSA-N 193.202 1.584 30 50 ADEA in-vitro O/N=C/c1ccc2c(c1)OCCO2 100025321 MQTBKHWWMQAHAF-UXBLZVDNSA-N 179.175 1.266 30 50 ADEA in-vitro N#CCc1cc(Cl)ccc1N 149066343 AJEIHTPUDXXQII-UHFFFAOYSA-N 166.611 1.988 30 50 ADEA in-vitro N#Cc1ccc(C=O)c(O)c1F 238721566 PJMLNEUECJKNKB-UHFFFAOYSA-N 165.123 1.215 30 50 ADEA N#Cc1ccc([N+](=O)[O-])o1 156982 DUJNJLFQOODDNJ-UHFFFAOYSA-N 138.082 1.059 30 50 ADEA in-vitro CC[C@@H](C)C=O 901301 BYGQBDHUGHBGMD-RXMQYKEDSA-N 86.134 1.231 30 50 ADEA endogenous,in-man N#CCOc1ccccc1C#N 2578544 HCNYAOKYHQWSMQ-UHFFFAOYSA-N 158.160 1.461 30 50 ADEA CCc1ccc(/C(N)=N\O)cc1 13014843 RSGJHKJTRAXLPF-UHFFFAOYSA-N 164.208 1.344 30 50 ADEA CC(C)Oc1ncccc1C#N 19802474 RHUSGPQNEMZNJX-UHFFFAOYSA-N 162.192 1.740 30 50 ADEA in-vitro CCCO/N=C\c1cc[n+]([O-])cc1C 43761445 TZIFGZZSVJGIDT-XFFZJAGNSA-N 194.234 1.389 30 50 ADEA O/N=C/c1ncccc1C(F)(F)F 252480948 CGVPECRRBNDRGT-UUILKARUSA-N 190.124 1.909 30 50 ADEA N#CCCN1CCCCCC1 1699081 GDQLRKPUJAWNNP-UHFFFAOYSA-N 152.241 1.776 30 50 ADEA N#Cc1ccc(N)c(F)c1F 16159963 SITORLJYAUMNMW-UHFFFAOYSA-N 154.119 1.419 30 50 ADEA in-vitro CN1[C@H]2CC[C@@H]1C[C@H](S)C2 100135125 APDHNEFQCYRUFX-JIGDXULJSA-N 157.282 1.541 30 50 ADEA in-vitro O=C[C@H]1C[C@H]2C=C[C@H]1CC2 114449698 KCHFYKPIADOPBJ-XHNCKOQMSA-N 136.194 1.788 30 50 ADEA in-vitro CCOC(=O)[C@]1(C#N)C[C@@H]1C 160903656 ASZXZUYRVBRICN-XPUUQOCRSA-N 153.181 1.099 30 50 ADEA N#Cc1c(O)cncc1Cl 238673962 WKTOOIVPBFGAGW-UHFFFAOYSA-N 154.556 1.312 30 50 ADEA COc1cccc(OCC#N)c1 2386149 CWHPWCXSEGCGHL-UHFFFAOYSA-N 163.176 1.598 30 50 ADEA in-vitro N#Cc1cc([N+](=O)[O-])ccc1N 3861189 MGCGMYPNXAFGFA-UHFFFAOYSA-N 163.136 1.049 30 50 ADEA in-vitro C=CCc1c(C)[nH]c(=S)[nH]c1=O 17744095 IBWZVOPQOIWLAD-UHFFFAOYSA-N 182.248 1.469 30 50 ADEA C#CCC[C@@H]1CCC(=O)C1 45072098 AWZPTHVNWSJZDO-MRVPVSSYSA-N 136.194 1.769 30 50 ADEA CO/N=C1\C=C(O)c2ccccc21 101116546 LHWKCOYWFYXBAK-PKNBQFBNSA-N 175.187 1.950 30 50 ADEA CNN=Cc1c(F)cc(F)cc1F 242495711 GNHNBAKYBWJJNF-UHFFFAOYSA-N 188.152 1.657 30 50 ADEA N#Cc1c(S)nsc1S 5828094 LTQJEHXKCKJJSU-UHFFFAOYSA-N 174.275 1.592 30 50 ADEA Cc1ccc2c(c1)c(C#N)nn2C 19092982 WWGCSCSQWJXPNB-UHFFFAOYSA-N 171.203 1.753 30 50 ADEA in-vitro COc1ccc(COCC#N)cc1 19965650 OAWHYIVCYBJQAP-UHFFFAOYSA-N 177.203 1.735 30 50 ADEA in-vitro CCOCCOc1cccc(C#N)c1 34651678 UEJHTAJAQBBIFS-UHFFFAOYSA-N 191.230 1.974 30 50 ADEA CCCN(C)C(=O)C[C@H](C)C#N 253393427 GQZGTPKDTITOIO-QMMMGPOBSA-N 168.240 1.405 30 50 ADEA CO[C@@H](Cn1cc(C#N)cn1)C1CC1 400111731 GDAHRDKRYJZXII-JTQLQIEISA-N 191.234 1.180 30 50 ADEA C[C@@H]1[C@@H](C=O)C1(F)F 642879934 CHYDIGUVIDMKNS-QWWZWVQMSA-N 120.098 1.087 30 50 ADEA N#Cc1ccc2cccc(O)c2n1 156915 KUQKKIBQVSFDHX-UHFFFAOYSA-N 170.171 1.812 30 50 ADEA in-vitro C=C(C)C(=O)OCCOC(=O)C(=C)C 1608917 STVZJERGLQHEKB-UHFFFAOYSA-N 198.218 1.225 30 50 ADEA investigational C=CCOCC 2034774 OJPSFJLSZZTSDF-UHFFFAOYSA-N 86.134 1.209 30 50 ADEA in-vitro CCOC(=O)c1ccccc1CC#N 26893420 IASCYHRLSNAZIU-UHFFFAOYSA-N 189.214 1.929 30 50 ADEA C=CCCC[C@@H]1C[C@H]1O 118223698 RQYNRRRPNBIJKC-HTQZYQBOSA-N 126.199 1.724 30 50 ADEA in-vitro C[S+](C)[BH-](Cl)Cl 170154838 UMDZKXAEAKAIPA-UHFFFAOYSA-N 144.863 1.059 30 50 ADEA CC(C)(C)OC(=O)N1CCC[C@H]1C#N 404033 MDMSZBHMBCNYNO-QMMMGPOBSA-N 196.250 1.909 30 50 ADEA in-vitro C=C(C)Br 1562138 PHMRPWPDDRGGGF-UHFFFAOYSA-N 120.977 1.915 30 50 ADEA CCOS(=O)(=O)c1ccccc1 1666652 XDRMBCMMABGNMM-UHFFFAOYSA-N 186.232 1.412 30 50 ADEA in-vitro C#CC(=O)c1ccccc1 1725590 JITPLZPWKYUTDM-UHFFFAOYSA-N 130.146 1.503 30 50 ADEA in-vitro C=C[C@@H](O)C#CC(C)(C)C 2541496 MOWPBNFGGOHZRW-MRVPVSSYSA-N 138.210 1.583 30 50 ADEA in-vitro Cc1cc([N+](=O)[O-])cc(C#N)n1 14982537 VITXYPUCOQUWPJ-UHFFFAOYSA-N 163.136 1.170 30 50 ADEA in-vitro C#C[C@@](/C=C/Cl)(CC)OC(N)=O 16892711 FCCBKWLMYXVTGQ-GJIOHYHPSA-N 187.626 1.616 30 50 ADEA N#CCCNc1ccccc1[N+](=O)[O-] 33432820 ZQKFBSKOWZERDS-UHFFFAOYSA-N 191.190 1.920 30 50 ADEA in-vitro CO[C@@]1(C=O)CC[C@H](C)C1 238381864 HKRRDJMGAKJMMW-YUMQZZPRSA-N 142.198 1.391 30 50 ADEA CC(=O)[C@@H](C#N)c1ccccn1 13208082 ZKSFBSZAPWNWFK-MRVPVSSYSA-N 160.176 1.278 30 50 ADEA NCC(F)(F)C(F)(F)C(F)(F)F 19735092 WBGBQSRNXPVFDB-UHFFFAOYSA-N 199.069 1.778 30 50 ADEA in-vitro C#C[C@](O)(CC)c1ccccc1 38282208 OBZUGNGWNBQMLU-NSHDSACASA-N 160.216 1.917 30 50 ADEA O=C1C=C[C@H]2C[C@H]2CC1 71785345 IHEHQTSUDJRWCQ-NKWVEPMBSA-N 122.167 1.542 30 50 ADEA O=CC(C=O)c1ccnc2ccccc12 100000522 MSOVDGWTDZNQGX-UHFFFAOYSA-N 199.209 1.716 30 50 ADEA Cc1cccc(CNC(=O)CC#N)c1 16349176 LPWHQZSHUPEDRU-UHFFFAOYSA-N 188.230 1.525 30 50 ADEA in-vitro Cc1cc(F)cnc1C#N 143973992 GMOCCGJYTXVJSR-UHFFFAOYSA-N 136.129 1.401 30 50 ADEA COC(=O)CC(C)(C)C#N 170615832 YLMVBVOUQGVTGX-UHFFFAOYSA-N 141.170 1.099 30 50 ADEA in-vitro CC(=O)/C=C/c1cc[n+](C)cc1 134877 DNMJWEQCAUPUMK-ONEGZZNKSA-N 162.212 1.113 30 50 ADEA CC(C)[C@@H](C)S 4802645 BFLXFRNPNMTTAA-RXMQYKEDSA-N 104.218 1.961 30 50 ADEA endogenous,in-man N#Cc1cnc2ccccc2c1O 5286525 RBNLMAXLHADNEU-UHFFFAOYSA-N 170.171 1.812 30 50 ADEA in-vitro N#Cc1cccc2[nH]ncc12 14986020 SBVHLMVTWNMOPU-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro N#Cc1cccc(F)c1[N+](=O)[O-] 16158460 QKPJBJJXAQKHSR-UHFFFAOYSA-N 166.111 1.606 30 50 ADEA in-vitro CC(=O)/C(Cl)=C/Cl 22000861 OSHAOHOGGBLDCB-RQOWECAXSA-N 138.981 1.894 30 50 ADEA C=C1c2ccc(C#N)cc2CC[C@H]1O 43199141 SXVZORGUCUPGBG-GFCCVEGCSA-N 185.226 1.879 30 50 ADEA CN(CC#N)Cc1cncc(F)c1 231893151 DKXIOKQSHJHHRE-UHFFFAOYSA-N 179.198 1.176 30 50 ADEA C=C/C(O)=N/C[C@H]1CC12CCOCC2 328600362 XMMOKWOBTOZHAL-SECBINFHSA-N 195.262 1.946 30 50 ADEA N#CCc1ccc([N+](=O)[O-])cc1 154682 PXNJGLAVKOXITN-UHFFFAOYSA-N 162.148 1.661 30 50 ADEA in-vitro CCOC(=O)[C@@H]1C(=O)C=C(O)C[C@@H]1C 409306 GABAYOQGPJPKDK-RCOVLWMOSA-N 198.218 1.217 30 50 ADEA C=CCOC(=O)/C=C/C 1561516 WNJBUWVXSNLWEQ-HWKANZROSA-N 126.155 1.292 30 50 ADEA in-vitro c1ccc(C[C@H]2CO2)cc1 1673126 JFDMLXYWGLECEY-VIFPVBQESA-N 134.178 1.628 30 50 ADEA in-vitro ON=C1CCOc2ccc(F)cc21 242592245 OOCJVKPPHVLPIM-UHFFFAOYSA-N 181.166 1.787 30 50 ADEA C=C[C@@](C)(O)CC 2040196 HFYAEUXHCMTPOL-ZCFIWIBFSA-N 100.161 1.333 30 50 ADEA SCCCS 3860693 ZJLMKPKYJBQJNH-UHFFFAOYSA-N 108.231 1.236 30 50 ADEA endogenous,in-man Cc1cc(/C=N/O)oc1C 5680928 WOVDGQFOMRLKIA-XBXARRHUSA-N 139.154 1.705 30 50 ADEA N#Cc1ccnc(-n2cccn2)c1 12505511 BDHHEXJBVPMLKU-UHFFFAOYSA-N 170.175 1.139 30 50 ADEA N#Cc1cn(C2CCCC2)nc1N 40448354 JWFXBAXRJTXECX-UHFFFAOYSA-N 176.223 1.452 30 50 ADEA in-vitro N#Cc1ccc(F)s1 62701937 FJVHOYMXDVKVCS-UHFFFAOYSA-N 127.143 1.759 30 50 ADEA in-vitro C=CCC1C(=O)CCCC1=O 100810945 MRTQMTHMKFASNS-UHFFFAOYSA-N 152.193 1.501 30 50 ADEA Cc1ncccc1-n1ncc(C#N)c1N 114688299 GLNOUDUNYIBLBX-UHFFFAOYSA-N 199.217 1.030 30 50 ADEA C=C/C(O)=N/C[C@H](C)c1nncn1C 328600391 XTDVALGLGGDCGN-ZETCQYMHSA-N 194.238 1.061 30 50 ADEA CC#CCC 2031637 NKTDTMONXHODTI-UHFFFAOYSA-N 68.119 1.420 30 50 ADEA in-vitro COc1cc(/C=N/O)ccc1F 2529988 OSHXITUOVSGYKI-BJMVGYQFSA-N 169.155 1.642 30 50 ADEA Cc1cccc(C/C(N)=N/O)c1 6302322 PUBSVUGAWXVFMA-UHFFFAOYSA-N 164.208 1.284 30 50 ADEA C=C(CCO)c1ccncc1 15782035 IXBCGNVZZUDZKF-UHFFFAOYSA-N 149.193 1.477 30 50 ADEA C=CCc1ccc(OC)c(OC)n1 35270378 DWNPBGILLMBQPP-UHFFFAOYSA-N 179.219 1.827 30 50 ADEA in-vitro C#Cc1ccnc2c1ccn2C 209786173 QSHXQXMTJDTFHO-UHFFFAOYSA-N 156.188 1.555 30 50 ADEA COc1ccc(CC(C#N)C#N)cc1 169671 COBXCBXJIZCGGM-UHFFFAOYSA-N 186.214 1.901 30 50 ADEA C#C[C@@](C)(O)CCC(C)C 1733764 COWFALGRNJAHKW-SECBINFHSA-N 140.226 1.807 30 50 ADEA in-vitro N/C(=N\O)C12CC3CC(CC(C3)C1)C2 4218823 ISVFJWIOFPUALW-UHFFFAOYSA-N 194.278 1.949 30 50 ADEA in-vitro CCOc1cc(N)ccc1C#N 117592515 DKQHEZCOHSKISW-UHFFFAOYSA-N 162.192 1.539 30 50 ADEA COC(OC)c1cccc(C#N)c1 218389484 BTCNYDXETCMMLH-UHFFFAOYSA-N 177.203 1.850 30 50 ADEA COC(=O)N1C[C@H]2C=C[C@H]1[C@@H](C#N)C2 299805543 UBALJFBWEKYIRE-YIZRAAEISA-N 192.218 1.153 30 50 ADEA C[C@@H]1C[C@H]1Nc1ccncc1C#N 306283494 IUURNVLKVOLRHA-GMSGAONNSA-N 173.219 1.774 30 50 ADEA C=CCNC(=O)c1ccccc1O 1605999 IECWHJOALGVHPA-UHFFFAOYSA-N 177.203 1.308 30 50 ADEA N#Cc1ccc(O)c(F)c1F 2562249 UIJJJWADIVZXNT-UHFFFAOYSA-N 155.103 1.542 30 50 ADEA in-vitro N#Cc1c(O)cccc1F 2586041 YEBHNFDMNFHZFF-UHFFFAOYSA-N 137.113 1.403 30 50 ADEA in-vitro N#CCCc1cccnc1 8699947 HLLQLVYVGPYYBK-UHFFFAOYSA-N 132.166 1.538 30 50 ADEA C#Cc1ccc(N)c(F)c1 36533535 WVXFDKDQIWTWIN-UHFFFAOYSA-N 135.141 1.389 30 50 ADEA C=C[C@H](O)[C@H](C)C=C 44143820 YOMWMUYNRRPMGP-RQJHMYQMSA-N 112.172 1.355 30 50 ADEA O/N=C/c1cnc2cccnc2c1 100002386 FMZOILUSDDPPFA-WUXMJOGZSA-N 173.175 1.438 30 50 ADEA COc1nsc(OC)c1C#N 204165706 ASCJUJNQXUXUHF-UHFFFAOYSA-N 170.193 1.032 30 50 ADEA N#Cc1c(F)cc(F)cc1F 164883 HTKFGTCCOJIUIK-UHFFFAOYSA-N 157.094 1.976 30 50 ADEA in-vitro COC(=O)c1cccc(C#N)c1 2559224 XPBHWSMZTSSEJE-UHFFFAOYSA-N 161.160 1.345 30 50 ADEA C=C(C)CCC(=O)O 14592840 HVHBTFZQLHOFHA-UHFFFAOYSA-N 114.144 1.427 30 50 ADEA in-vitro N#Cc1ccnc(-n2ccnc2)c1 19426418 CMVWKPYQUABASZ-UHFFFAOYSA-N 170.175 1.139 30 50 ADEA in-vitro N#Cc1c(N)ncc2c1CCCC2 31343410 KBLVALNQDHHHHA-UHFFFAOYSA-N 173.219 1.414 30 50 ADEA CCOC(=O)c1cc(C#N)c[nH]1 44138241 CCQIGAVVCHRTER-UHFFFAOYSA-N 164.164 1.063 30 50 ADEA [N-]=[N+]=Nc1c(F)cncc1C=O 215946449 LVJCFVXZLPITMU-UHFFFAOYSA-N 166.115 1.975 30 50 ADEA C#C[C@H](NC(=O)C=C)C1CCC1 1875382942 YPOINLCDIANNJT-VIFPVBQESA-N 163.220 1.091 30 50 ADEA N#C[C@H]1C[C@@H]2CC[C@H]1C2 1678104 GAHKEUUHTHVKEA-GJMOJQLCSA-N 121.183 1.946 30 50 ADEA Cc1ccc(C/N=C(/N)S)cc1 8680903 UNZSYIMZOJHWNX-UHFFFAOYSA-N 180.276 1.740 30 50 ADEA in-vitro O=C1C=Cc2ccccc21 25941723 SNWQUNCRDLUDEX-UHFFFAOYSA-N 130.146 1.896 30 50 ADEA in-vitro C=CCN(CC=O)C(=O)OC(C)(C)C 39149108 WHKTUZWBJIESMU-UHFFFAOYSA-N 199.250 1.608 30 50 ADEA in-vitro CN/N=C\c1c(F)cc(F)cc1F 114227367 GNHNBAKYBWJJNF-PQMHYQBVSA-N 188.152 1.657 30 50 ADEA Cc1cccc(C(=O)O)c1C#N 115942343 HKWFZYMXXRDKIT-UHFFFAOYSA-N 161.160 1.565 30 50 ADEA CN(CC#N)C(=O)[C@H]1CCCC12CC2 527534405 SOMVZVTXGXTCNM-SECBINFHSA-N 192.262 1.549 30 50 ADEA N#Cc1ccc(CO)cc1 403449 XAASLEJRGFPHEV-UHFFFAOYSA-N 133.150 1.051 30 50 ADEA in-vitro CCCCCCCC(N)=O 1686988 LTHCSWBWNVGEFE-UHFFFAOYSA-N 143.230 1.832 30 50 ADEA in-vitro C[C@H]1OC1(C)C 2037441 QPBYBLZYMNWGMO-SCSAIBSYSA-N 86.134 1.184 30 50 ADEA C(=N/Nc1ccccn1)\c1cccnc1 3953880 ZMTRKIYGCKYPTF-NTEUORMPSA-N 198.229 1.923 30 50 ADEA in-vitro N#CCc1ccc(C=O)cc1 39061529 QKHSRQNYMRFQHB-UHFFFAOYSA-N 145.161 1.565 30 50 ADEA in-vitro CC1(C)OB(/C=C/CN)OC1(C)C 204290995 CTCCMBBZGRSRIE-AATRIKPKSA-N 183.060 1.133 30 50 ADEA CCCN=C1NC[C@@H]2CC[C@H](C)CN12 2325801540 MNXDRYXCJGAFEX-UWVGGRQHSA-N 195.310 1.456 30 50 ADEA N#Cc1cccc(NC(=O)C2CC2)c1 512444 BCHFMLACFKFMDN-UHFFFAOYSA-N 186.214 1.907 30 50 ADEA in-vitro CNc1ccccc1C#N 1606001 SHIBMGQAICRHTE-UHFFFAOYSA-N 132.166 1.600 30 50 ADEA in-vitro C=CCC1=CC(=O)C=C(OC)C1=O 2519744 SADMZRGJXMTBLW-UHFFFAOYSA-N 178.187 1.171 30 50 ADEA CN(C)CC#C[C@@H](O)[C@@H]1CC=CCC1 4844569 LQOFAMKWWQUNHA-VXGBXAGGSA-N 193.290 1.269 30 50 ADEA COC(=O)[C@H](C=O)c1ccc(F)cc1 201215751 UZIDYJSZESLKIT-SECBINFHSA-N 196.177 1.281 30 50 ADEA CC(=O)C1=CCC[C@H]2CC[C@H]1N2 900431 SGNXVBOIDPPRJJ-WCBMZHEXSA-N 165.236 1.416 30 50 ADEA in-vitro C#Cc1ccccc1[N+](=O)[O-] 1410225 FWAGYANFBMIHFQ-UHFFFAOYSA-N 147.133 1.576 30 50 ADEA O=C[C@H]1C[C@@H]2CC[C@H]1C2 2244246 UAQYREPFSVCDHT-GJMOJQLCSA-N 124.183 1.622 30 50 ADEA N#Cc1ccc(Br)c(N)c1 26848415 UAGGUNDAQDTCFW-UHFFFAOYSA-N 197.035 1.903 30 50 ADEA in-vitro CC(C)(C)OC(=O)N[C@H]1C[C@H](C=O)C1 117386865 KHXUZWUXKMBGES-OCAPTIKFSA-N 199.250 1.489 30 50 ADEA CO[C@H]1C[C@H](C=O)C12CCC2 306701599 GRLGOBMSKSFQIV-SFYZADRCSA-N 154.209 1.391 30 50 ADEA C#CCOc1ccc(F)cc1 39089156 KVRJLSPSYFYNAA-UHFFFAOYSA-N 150.152 1.838 30 50 ADEA in-vitro ON=C1C[C@@H]2CC[C@H](C1)S2 43214859 LVPUPZHTIRVFON-KNVOCYPGSA-N 157.238 1.875 30 50 ADEA N#Cc1cc(N)c(F)cc1F 114873373 CLXALIZDXHGGIK-UHFFFAOYSA-N 154.119 1.419 30 50 ADEA CCC(=O)O[C@@H]1CCC[C@@H]1C#N 212223352 OQFIEFZZPYTTCS-HTQZYQBOSA-N 167.208 1.632 30 50 ADEA C#CCC1CN(C(=O)OC(C)(C)C)C1 218734900 ZNCUKMXOJHHWHJ-UHFFFAOYSA-N 195.262 1.877 30 50 ADEA c1ccc(OC[C@@H]2CO2)cc1 1462352 FQYUMYWMJTYZTK-SECBINFHSA-N 150.177 1.464 30 50 ADEA in-vitro C=C(C)n1c(=O)[nH]c2ccccc21 4134439 XFASJWLBXHWUMW-UHFFFAOYSA-N 174.203 1.820 30 50 ADEA in-vitro Cn1c(=O)c(C#N)cc2ccccc21 11728013 XHQPJFYUICYHHN-UHFFFAOYSA-N 184.198 1.410 30 50 ADEA in-vitro N#Cc1cccc(C(=O)NC2CC2)c1 12900529 NPAVDBHWRYPUMB-UHFFFAOYSA-N 186.214 1.450 30 50 ADEA N#CCN1CCCCCC1 19804673 OHKGIEVCPHMZKY-UHFFFAOYSA-N 138.214 1.386 30 50 ADEA in-vitro C=C(C[C@@H](O)C(C)C)[C@@H](C)O 43199116 WFVBEHIZUTYQBV-RKDXNWHRSA-N 158.241 1.330 30 50 ADEA N#C[C@H]1C[C@H]2C=C[C@H]1C2 100419549 BMAXQTDMWYDIJX-BIIVOSGPSA-N 119.167 1.722 30 50 ADEA in-vitro CC1(C)OB(CCC#N)OC1(C)C 169975508 YCRBWRBCSUVPIG-UHFFFAOYSA-N 181.044 1.992 30 50 ADEA in-vitro C1=C\C[C@H]2O[C@H]2C[C@H]2O[C@H]2C/1 216452347 PNZQGPVRPNZJNS-OXCKLUEWSA-N 152.193 1.261 30 50 ADEA N#C[C@@]12[C@@H]3[C@@H]4[C@H]5C[C@@H]6O[C@H]4[C@@H]([C@@H]6[C@@H]51)[C@@H]32 257355549 BEFDSRZPVHRTSU-PMIFNDSHSA-N 185.226 1.035 30 50 ADEA Cc1cc(NCC(F)F)c(C#N)cn1 307162597 HOVQOMHUMWOPDP-UHFFFAOYSA-N 197.188 1.939 30 50 ADEA C=C(C)Cn1c(C)cc(C)nc1=O 585122983 MSOIHMLHSHSANG-UHFFFAOYSA-N 178.235 1.436 30 50 ADEA C/C(N)=C/C(=O)c1ccccc1 13398300 GHPWHAXKMNDINZ-FPLPWBNLSA-N 161.204 1.732 30 50 ADEA N#Cc1cccnc1N1CCCC1 19200436 BHRCNCKRRFUYAS-UHFFFAOYSA-N 173.219 1.553 30 50 ADEA in-vitro C=C(Br)CCCO 34621870 FDTDLMYTGDRZHM-UHFFFAOYSA-N 165.030 1.668 30 50 ADEA Cc1ccc(C=O)cc1C#N 39061539 MGIDYGYXTDXIGD-UHFFFAOYSA-N 145.161 1.679 30 50 ADEA in-vitro CC1=CC[C@@H]2C(=O)C=CC(=O)[C@@H]2C1 100244315 NHJJSOMKTLLJIX-DTWKUNHWSA-N 176.215 1.667 30 50 ADEA CCOC(=O)N1CCC(C)(C=O)CC1 115709812 ROJGRMNQJIINDW-UHFFFAOYSA-N 199.250 1.444 30 50 ADEA in-vitro N#Cc1ccc(O)cc1C#N 391089 FTVOPKROFUTOKY-UHFFFAOYSA-N 144.133 1.136 30 50 ADEA in-vitro C[C@](C#N)(Cc1ccccc1)C(=O)O 391700 XOKVFRWKAZRXOS-LLVKDONJSA-N 189.214 1.844 30 50 ADEA COc1cc(C#N)ccc1F 2574868 FOWHAPVFVBXMBK-UHFFFAOYSA-N 151.140 1.706 30 50 ADEA in-vitro Cc1nn(CC#N)c(C)c1C 29866043 HVBKGGRSRZGILP-UHFFFAOYSA-N 149.197 1.332 30 50 ADEA in-vitro N#Cc1cc(F)c([N+](=O)[O-])c(F)c1 82049884 NZIZYTSUHGNYMD-UHFFFAOYSA-N 184.101 1.745 30 50 ADEA in-vitro COc1ccc2c(c1)C(=O)C(=NO)C2 242425527 BNMBBZNFBBNMDD-UHFFFAOYSA-N 191.186 1.264 30 50 ADEA C=CCCC1(C(=O)OC)CCNCC1 1536219911 XJDOWVAXMBTTAK-UHFFFAOYSA-N 197.278 1.495 30 50 ADEA N#CCC(=O)NCc1ccc(F)cc1 258202 JMWIYDKCDJIKLV-UHFFFAOYSA-N 192.193 1.356 30 50 ADEA in-vitro O=C(C[N+](=O)[O-])OCc1ccccc1 1561188 BJADPMIJHRXIRO-UHFFFAOYSA-N 195.174 1.007 30 50 ADEA O=CCC1CCSCC1 2576143 CWHCPADVUMAPJK-UHFFFAOYSA-N 144.239 1.719 30 50 ADEA N#Cc1cc(CN)ccc1F 16159013 VRSKZZIXPDVEFN-UHFFFAOYSA-N 150.156 1.156 30 50 ADEA in-vitro O=C(O)/C=C\C(=O)c1ccccc1 100047407 PLPDHGOODMBBGN-SREVYHEPSA-N 176.171 1.510 30 50 ADEA biogenic,in-vitro Cc1cnc(S)c(C#N)c1 120359 HLASGKVMKXIMSD-UHFFFAOYSA-N 150.206 1.550 30 50 ADEA C#C[C@](C)(O)CCCC(C)(C)OC 2025133 MRVYXSMGQBQJHH-NSHDSACASA-N 184.279 1.966 30 50 ADEA O=C(O)/C(Cc1ccccc1)=N\O 4790052 PNTMGOUAICFJQK-NTMALXAHSA-N 179.175 1.144 30 50 ADEA in-vitro Cc1cc2[nH]ncc2cc1C#N 14985783 SVYPSKBAEHNFHU-UHFFFAOYSA-N 157.176 1.743 30 50 ADEA in-vitro C1[C@H]2[C@@H]3C[C@@H]4[C@@H]2[C@@H]2[C@H]1[C@@H]3[C@@]1(CO1)[C@@H]24 238860563 ZYGOBDOCEWVODD-VGPXLJPOSA-N 174.243 1.533 30 50 ADEA in-vitro ON=Cc1ccc(F)cc1F 242677019 SVCQIVUYSQKNAZ-UHFFFAOYSA-N 157.119 1.773 30 50 ADEA N#Cc1ccc(/C=C/C(=O)O)cc1 152849 USVZQKYCNGNRBV-AATRIKPKSA-N 173.171 1.656 30 50 ADEA biogenic C1C[C@@H]2O[C@@H]2CC[C@@H]2O[C@@H]12 1707296 USGYMDAUQBQWFU-DKXJUACHSA-N 140.182 1.095 30 50 ADEA in-vitro N#CCCN(C(N)=O)C1CCCCC1 4758751 IVACNLAJPODRBE-UHFFFAOYSA-N 195.266 1.613 30 50 ADEA CN(C)CC#C[C@H](O)[C@H]1CC=CCC1 4844566 LQOFAMKWWQUNHA-RYUDHWBXSA-N 193.290 1.269 30 50 ADEA O=C(O)C[n+]1csc2ccccc21 6864769 KIQXPRRNZKQBOR-UHFFFAOYSA-O 194.235 1.273 30 50 ADEA in-vitro C#C/C=C/CO[C@H]1CCCCO1 71773689 NJXUAHIAILUDOY-RXNUUUNCSA-N 166.220 1.719 30 50 ADEA O/N=C(\C=N\O)c1ccccc1 100210784 MLXJSLOEWNSWKU-OAMUUVBCSA-N 164.164 1.325 30 50 ADEA COc1nccc(N(C)C)c1C#N 22341790 UMAWXHVCTHUGSK-UHFFFAOYSA-N 177.207 1.028 30 50 ADEA Cn1cc2c(C#N)cccc2n1 36533289 IXVBGVWMIAYPNJ-UHFFFAOYSA-N 157.176 1.445 30 50 ADEA C=C[C@]1(O)CCC[C@@H]2[C@H](OC)C(=C)[C@H]21 43763739 SYDYKPYGIQLGKO-QCNOEVLYSA-N 194.274 1.905 30 50 ADEA Cc1ccc(C)c(NC(=O)/C=N/O)c1 100491764 KNKJIFOQFOHKRI-IZZDOVSWSA-N 192.218 1.702 30 50 ADEA N#CC(=O)Nc1ccccc1Cl 101021495 LKFVXTZICUWCLD-UHFFFAOYSA-N 180.594 1.802 30 50 ADEA N#Cc1n[nH]c2ccnc(Cl)c12 261507606 KEBCIBPEOZSYQL-UHFFFAOYSA-N 178.582 1.483 30 50 ADEA O/N=C/c1cc(C2CCC2)n[nH]1 2325791706 SNWWODUAWHBMEZ-WEVVVXLNSA-N 165.196 1.485 30 50 ADEA O=C(O)/C=C/C(=O)c1ccccc1 39041 PLPDHGOODMBBGN-VOTSOKGWSA-N 176.171 1.510 30 50 ADEA in-vitro Cn1c(CC#N)nc2ccccc21 225595 DYWFJPNNNWXOAK-UHFFFAOYSA-N 171.203 1.639 30 50 ADEA in-vitro O=C1C=CC(=O)c2ccccc21 901405 FRASJONUBLZVQX-UHFFFAOYSA-N 158.156 1.622 30 50 ADEA biogenic,in-vivo N/C(S)=N/c1ccc(C(=O)O)cc1 5839907 FOYDMXZTPAEILY-UHFFFAOYSA-N 196.231 1.261 30 50 ADEA in-vitro CCOC(=O)[C@@H](C#N)C(=O)C1CCC1 101368210 XPVJMAQDMRKEBG-QMMMGPOBSA-N 195.218 1.058 30 50 ADEA C1CC[C@@H]2O[C@@H]2CC1 1847601 MLOZFLXCWGERSM-KNVOCYPGSA-N 112.172 1.718 30 50 ADEA in-vitro COc1ccc([N+](=O)[O-])cc1C#N 5733571 LTYIIDMVVUWOGP-UHFFFAOYSA-N 178.147 1.475 30 50 ADEA in-vitro N#Cc1c(O)cccc1Cl 6505305 QAZAWPCTVDEZCT-UHFFFAOYSA-N 153.568 1.917 30 50 ADEA in-vitro Cc1n[nH]c2c1/C(=N\O)CC(C)(C)C2 100319814 XGMNWFVIYXUOGP-JYRVWZFOSA-N 193.250 1.869 30 50 ADEA C=C(C)Cl 2034768 PNLQPWWBHXMFCA-UHFFFAOYSA-N 76.526 1.759 30 50 ADEA N#CCN1CC[C@@H](c2ccccc2)C1 12376167 AQMWTKQBNKIHJF-GFCCVEGCSA-N 186.258 1.999 30 50 ADEA O=CCSc1ccccc1 19686055 UVDDGALZIHEYOK-UHFFFAOYSA-N 152.218 1.978 30 50 ADEA C=C[C@@H]1CCCC(=O)O1 38258331 OMNMDLYYHJQRAI-ZCFIWIBFSA-N 126.155 1.268 30 50 ADEA N#CCc1ccc[nH]1 39386088 MKVATVUOVMCHJJ-UHFFFAOYSA-N 106.128 1.081 30 50 ADEA CC(C)C[C@@]1(C)O[C@H]1C#N 225230624 XLTWILJXXFYJSX-JGVFFNPUSA-N 139.198 1.714 30 50 ADEA N#Cc1[nH]cnc1C(F)(F)F 259882950 VMARNLNIJSDAQF-UHFFFAOYSA-N 161.086 1.300 30 50 ADEA C#CC(C)(C)NC(C)(C)C 2003762 YXIAJHJGVGZXCG-UHFFFAOYSA-N 139.242 1.786 30 50 ADEA in-vitro C=C[C@@](C)(O)CC(C)C 5759875 AOOGNPSUQVRFMF-MRVPVSSYSA-N 128.215 1.970 30 50 ADEA N#Cc1ccc(SCC(=O)O)nc1 19440078 KUXUUGDRLNYNJL-UHFFFAOYSA-N 194.215 1.130 30 50 ADEA CC1(C)CCC[C@H]2O[C@@H]21 124568009 XNZOPQSTKAYQTI-RQJHMYQMSA-N 126.199 1.964 30 50 ADEA C=CC#C[C@]1(O)C[C@H](C)N[C@@H](C)[C@@H]1C 238515114 LUXZSJCHMZHLSG-BJDJZHNGSA-N 193.290 1.313 30 50 ADEA CCC(=NO)c1ccc(O)cc1 254301501 PKYVORCYLUSKQL-UHFFFAOYSA-N 165.192 1.981 30 50 ADEA COc1cc(C#N)c(C)cc1O 258463667 HJKBKQJTEMLZMZ-UHFFFAOYSA-N 163.176 1.581 30 50 ADEA Cc1cc([N+](=O)[O-])sc1C#N 260764899 NCNUYCDICIQZIB-UHFFFAOYSA-N 168.177 1.836 30 50 ADEA Cc1ccc(S(=O)(=O)CC#N)cc1 153619 BBNNLJMGPASZPD-UHFFFAOYSA-N 195.243 1.292 30 50 ADEA in-vitro C#Cc1ccc(CC#N)cc1 2548213 CZUBOLAETAAHLA-UHFFFAOYSA-N 141.173 1.734 30 50 ADEA N#Cc1ccc2[nH]c(C(=O)O)cc2c1 4237900 AXAUNIVIEFHPSY-UHFFFAOYSA-N 186.170 1.738 30 50 ADEA in-vitro CC(C)(C)OC(=O)NC1CC2(CO2)C1 114115751 GWOICXWGUZSVLV-UHFFFAOYSA-N 199.250 1.443 30 50 ADEA N#CC(Cl)(Cl)Cl 3860796 DRUIESSIVFYOMK-UHFFFAOYSA-N 144.388 1.880 30 50 ADEA in-vitro N#Cc1sccc1-c1nc[nH]n1 725245045 DXDIAAJQBACSMX-UHFFFAOYSA-N 176.204 1.405 30 50 ADEA N#Cc1ccc(OCC(=O)O)cc1 155637 BJGOCBAHPWALBX-UHFFFAOYSA-N 177.159 1.022 30 50 ADEA in-vitro C=CCCCC(=O)OCC 2567418 RJLJOXJZWMGEFD-UHFFFAOYSA-N 142.198 1.906 30 50 ADEA endogenous,in-man Fc1ccc([C@@H]2CO2)cc1 2584571 ICVNPQMUUHPPOK-QMMMGPOBSA-N 138.141 1.897 30 50 ADEA in-vitro COc1cccc(C#N)c1F 21304519 MTZXEJOKWAFGGH-UHFFFAOYSA-N 151.140 1.706 30 50 ADEA in-vitro C=CCCCCNC 31829553 KKIMETYRXLWWSD-UHFFFAOYSA-N 113.204 1.562 30 50 ADEA in-vitro CCCC(=O)[C@@H]1C(=O)C=C(C)OC1=O 100661229 ZBZPXCSVZBFCKW-SECBINFHSA-N 196.202 1.002 30 50 ADEA O/N=C/c1c(F)cccc1F 75251 PGWOZJHFLGQGDU-ONNFQVAWSA-N 157.119 1.773 30 50 ADEA in-vitro C[C@@H](CCc1ccccc1)C(=O)NO 275270 SUNMLPVOEXPESO-VIFPVBQESA-N 193.246 1.761 30 50 ADEA N#C[C@@H]1C(=O)Cc2ccccc21 4826464 IPDOJTSJVRBTJJ-VIFPVBQESA-N 157.172 1.419 30 50 ADEA in-vitro C/C(=N/O)c1ccc(OCCO)cc1 13468105 DDWMIDRTWBABLN-FLIBITNWSA-N 195.218 1.256 30 50 ADEA Cc1ccc(C#N)cc1O 22114923 UXNPMDKLHYMKBZ-UHFFFAOYSA-N 133.150 1.572 30 50 ADEA in-vitro C#CCNC(=O)OCc1ccccc1 38292953 SVBHWCDDVMKYTN-UHFFFAOYSA-N 189.214 1.546 30 50 ADEA in-vitro Cc1ncc(C#N)c(Cl)n1 38540125 HBTCIXIDTLGBFM-UHFFFAOYSA-N 153.572 1.310 30 50 ADEA in-vitro Cc1cccc(C(=O)CC#N)n1 44563821 XHJURMLLAYXAMK-UHFFFAOYSA-N 160.176 1.486 30 50 ADEA Cc1c(C#N)cnc2[nH]ccc12 44713364 CXRXDLPWYIZEQC-UHFFFAOYSA-N 157.176 1.743 30 50 ADEA CC(C)[C@H]1CCCC/C1=N\NC(=N)N 122017377 WADKBMAKHMFRNN-AHWGFSDVSA-N 196.298 1.672 30 50 ADEA N#CCc1cc(O)ccc1[N+](=O)[O-] 148999916 LUXNBNQLOOAEMT-UHFFFAOYSA-N 178.147 1.366 30 50 ADEA O=C1C=C2C3CCN(CC3)[C@@H]2CC1 260945 SCCPIHWOGKGCQS-LLVKDONJSA-N 177.247 1.370 30 50 ADEA C[n+]1cc(C#N)cc2ccccc21 405071 CEFUKHDODNXWNC-UHFFFAOYSA-N 169.207 1.536 30 50 ADEA CNC1(C#N)CCCCC1 20177876 DSMAHJDZYJDGTD-UHFFFAOYSA-N 138.214 1.432 30 50 ADEA in-vitro CN(CC#N)C(=O)OC(C)(C)C 39147754 AXNPHDXTYKKHSJ-UHFFFAOYSA-N 170.212 1.377 30 50 ADEA in-vitro C#Cc1ccc(SC)nc1 95099979 LYZOWVLLVZRFPX-UHFFFAOYSA-N 149.218 1.785 30 50 ADEA CCOC(=O)[C@@H]1CC(=O)C=C1C 96034535 FIOFMYNFIRAGTI-MRVPVSSYSA-N 168.192 1.085 30 50 ADEA in-vitro Cn1cc(C#Cc2ccccc2)cn1 137774273 KMFKWDPRPBLNKN-UHFFFAOYSA-N 182.226 1.820 30 50 ADEA N#C[C@@]1(C(=O)O)C[C@H]2CC[C@H]1C2 168087687 YIRDUCFXOPSMIV-ZKWXMUAHSA-N 165.192 1.401 30 50 ADEA ON=C1CCc2ccccc21 239274851 ATEGUFMEFAGONB-UHFFFAOYSA-N 147.177 1.811 30 50 ADEA N#CCNc1ccc(O)cc1 2023082 HEWSYZICBOZJRP-UHFFFAOYSA-N 148.165 1.328 30 50 ADEA COc1cc(C#N)ccc1C=O 44830758 ZXENVSJZOHXCKL-UHFFFAOYSA-N 161.160 1.379 30 50 ADEA in-vitro O/N=C(Cl)/C(=N/O)c1ccccc1 102780202 FARFIAJORVWDPE-WAKDDQPJSA-N 198.609 1.891 30 50 ADEA CNc1cc(C#N)ccc1[N+](=O)[O-] 113816765 NEYPCGNVBGKPTF-UHFFFAOYSA-N 177.163 1.508 30 50 ADEA C=C(C)CCC(C)=O 1583750 VBCIOOKAKHGVMI-UHFFFAOYSA-N 112.172 1.932 30 50 ADEA endogenous,in-man C=C[C@H](O)C(C)C 2037590 SZKVYEHTIWILMA-LURJTMIESA-N 100.161 1.189 30 50 ADEA C#Cc1cccc(N)c1 2560531 NNKQLUVBPJEUOR-UHFFFAOYSA-N 117.151 1.250 30 50 ADEA in-vitro Cc1cccc(C#N)c1N 16678030 PQXGRUUJIFRFGC-UHFFFAOYSA-N 132.166 1.449 30 50 ADEA in-vitro C#Cc1cnccc1C 72230804 BHTSIYCRJMKMGP-UHFFFAOYSA-N 117.151 1.371 30 50 ADEA in-vitro CC1(C)C[C@H](C=O)CO1 96032604 KRSXHUDYZPAVAX-ZCFIWIBFSA-N 128.171 1.000 30 50 ADEA in-vitro O=CC(C=O)c1ccccc1 100000508 PGTSKBVCLZBQFK-UHFFFAOYSA-N 148.161 1.168 30 50 ADEA in-vitro Cc1ccc(CCN)cc1C#N 238467119 PPLUNLILUVGLQI-UHFFFAOYSA-N 160.220 1.368 30 50 ADEA C[C@]12CCCC[C@H]1O2 1724634 FIEKVYPYFQSFTP-RQJHMYQMSA-N 112.172 1.718 30 50 ADEA in-vitro C=C[C@@]1(C)CC[C@@H](O)C(C)(C)O1 2007587 BCTBAGTXFYWYMW-SCZZXKLOSA-N 170.252 1.881 30 50 ADEA endogenous,in-man N#Cc1cccc(CN)c1 6525361 XFKPORAVEUOIRF-UHFFFAOYSA-N 132.166 1.017 30 50 ADEA in-vitro Cn1cc(Br)c(C#N)n1 36047171 NTTLCOOFUGHMJS-UHFFFAOYSA-N 186.012 1.054 30 50 ADEA in-vitro O=C1C=CC(F)(F)CC1 143978512 FOILTSVBMXZACN-UHFFFAOYSA-N 132.109 1.541 30 50 ADEA C=CCSc1ncc(O)c(OC)n1 5669982 CWRDHJRYTCJQCL-UHFFFAOYSA-N 198.247 1.469 30 50 ADEA C=C(CN1CCCCC1)C(=O)O 34179577 VSSPIZRPHCYIAT-UHFFFAOYSA-N 169.224 1.113 30 50 ADEA N#Cc1cc(O)cc(C#N)c1 40435297 CHASTCUDJNQBOZ-UHFFFAOYSA-N 144.133 1.136 30 50 ADEA in-vitro CCOC(=O)[C@@H]1CC[C@H](/C=N/O)C1 43762813 NLOILRMWHABFQF-XXGPSONHSA-N 185.223 1.426 30 50 ADEA COC(=O)c1ccc(C#N)cc1OC 83255041 JFCISGMVSHCQBL-UHFFFAOYSA-N 191.186 1.353 30 50 ADEA COc1cc(C#N)cc2nc(N)oc12 228902744 DISJULFAFGBMLP-UHFFFAOYSA-N 189.174 1.290 30 50 ADEA C=CCn1cnc(C(F)F)cc1=O 307681310 PUMJUDIJCREGJB-UHFFFAOYSA-N 186.161 1.367 30 50 ADEA O[C@@H](C#CC1CC1)c1ccco1 281094 MSZRWYGWFXUTSC-VIFPVBQESA-N 162.188 1.726 30 50 ADEA CCOC(=O)C(C)(C)C#N 399047 FYGRPGOHQCPZCV-UHFFFAOYSA-N 141.170 1.099 30 50 ADEA in-vitro CC(C)[C@](C)(O)C#CCN1CCCC1 4997184 FMJSSYOPMZYMKT-GFCCVEGCSA-N 195.306 1.493 30 50 ADEA N#Cc1c(F)cnc2[nH]ccc12 14401154 OUAZJINPTDHOAR-UHFFFAOYSA-N 161.139 1.574 30 50 ADEA in-vitro N#Cc1cnc(Br)cn1 30678090 ZPBNABIKZKTQQH-UHFFFAOYSA-N 183.996 1.111 30 50 ADEA in-vitro C/C(CC/C(C)=N/O)=N\O 100133230 ARJRNJXEXXHYDU-KQQUZDAGSA-N 144.174 1.467 30 50 ADEA in-vitro N#Cc1ccc(=O)n2ccccc12 34578541 ODZRQKJKMQMMNY-UHFFFAOYSA-N 170.171 1.171 30 50 ADEA CN(N)c1ccc(C#N)c(F)c1 95217831 KLHABESZGJMLSP-UHFFFAOYSA-N 165.171 1.007 30 50 ADEA O=C[C@@H]1CC[C@@H]2C[C@H]2C1 216310648 POCVPBVIDMXXGU-BWZBUEFSSA-N 124.183 1.622 30 50 ADEA N#Cc1cc([N+](=O)[O-])ccc1F 167117 YLACBMHBZVYOAP-UHFFFAOYSA-N 166.111 1.606 30 50 ADEA in-vitro N#CCC(=O)Nc1ccc(C#N)cc1 19503770 JFDWEWOVUDNSHE-UHFFFAOYSA-N 185.186 1.410 30 50 ADEA N#Cc1c(Cl)cnc2c1OCCO2 66054448 LOIMLLOKNWNFFP-UHFFFAOYSA-N 196.593 1.378 30 50 ADEA in-vitro C1=C[C@@H]2O[C@@H]2C=C[C@H]2C[C@H]12 101046564 BLHFDDRFFCSGHL-XSPKLOCKSA-N 134.178 1.516 30 50 ADEA O=CC1CCC(O)(C(F)(F)F)CC1 221431835 RHAQXWPDXNOQHO-UHFFFAOYSA-N 196.168 1.669 30 50 ADEA C=CC[N@+]1(C)C[C@H](C)C(=O)C[C@@H]1C 245311613 PBLAJCVHPRXGKV-JBLDHEPKSA-N 182.287 1.616 30 50 ADEA Cc1ccc(C#N)nc1 15903639 LIEQVZZZYLHNRH-UHFFFAOYSA-N 118.139 1.262 30 50 ADEA in-vitro COC(=O)c1ccc(Cl)cc1C#N 34116059 JKAWTBOCEPQPBQ-UHFFFAOYSA-N 195.605 1.998 30 50 ADEA N#Cc1c(N)cc(F)cc1F 39088596 NLUJKZOGZQXBJB-UHFFFAOYSA-N 154.119 1.419 30 50 ADEA in-vitro CCO/C(O)=C(/[N+]#N)C(C)=O 135836625 JWTPSIXYXYNAOU-UHFFFAOYSA-O 157.149 1.192 30 50 ADEA Cc1c[nH]c(C=O)c1C#N 238554595 XWVHGEVTHFKXJM-UHFFFAOYSA-N 134.138 1.007 30 50 ADEA CCc1nc(Cl)cc(C#N)n1 299805435 OBLKUXONSOLLSX-UHFFFAOYSA-N 167.599 1.564 30 50 ADEA N#Cc1cccnc1Cl 91827 JAUPUQRPBNDMDT-UHFFFAOYSA-N 138.557 1.607 30 50 ADEA in-vitro C=C(C)C(=O)OCCN(CC)CC 1653054 SJIXRGNQPBQWMK-UHFFFAOYSA-N 185.267 1.448 30 50 ADEA in-vitro C=C[C@]1(O)CCC[C@H]2[C@H]1C(=C)[C@@H]2OC 43763738 SYDYKPYGIQLGKO-USZNOCQGSA-N 194.274 1.905 30 50 ADEA N#Cc1ccnc2cc[nH]c12 44713396 YNULOEBPCADLPJ-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro O=C1C=CC[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]12 104310469 PJKAPIZOUUVOFP-CKEKPRIKSA-N 160.216 1.954 30 50 ADEA CN/N=C/c1c(F)cc(F)cc1F 114227365 GNHNBAKYBWJJNF-YIXHJXPBSA-N 188.152 1.657 30 50 ADEA O=C[C@@H]1CCc2ccccc2O1 114581537 PUMRUSBKNSBTAL-VIFPVBQESA-N 162.188 1.579 30 50 ADEA C[C@H]1CCN(CCC#N)CC1(F)F 306390958 ZMALTMRWKBAAOK-QMMMGPOBSA-N 188.221 1.877 30 50 ADEA C#CCOc1ccc(/C=N/O)cc1 408942974 RKMOALAUYRKIRQ-DHZHZOJOSA-N 175.187 1.507 30 50 ADEA COc1cc([N+](=O)[O-])c(N)cc1C#N 1857783845 YXDDPBBDRYBONU-UHFFFAOYSA-N 193.162 1.057 30 50 ADEA CC(=O)/C=C/c1ccco1 154592 GBKGJMYPQZODMI-SNAWJCMRSA-N 136.150 1.882 30 50 ADEA biogenic,in-vitro COc1ccc(C#N)cc1[N+](=O)[O-] 166771 ACAYRJJVKPMSIS-UHFFFAOYSA-N 178.147 1.475 30 50 ADEA in-vitro Cc1cc(C#N)ccc1C#N 2577642 UJXAVMZSVIODSH-UHFFFAOYSA-N 142.161 1.738 30 50 ADEA in-vitro C#CCN[C@@H]1CCc2ccccc21 19875504 RUOKEQAAGRXIBM-GFCCVEGCSA-N 171.243 1.897 30 50 ADEA fda C=CC[N@+]1(C)C[C@H](C)/C(=N\O)C[C@@H]1C 252463226 ZUWREXCVCPYHJP-NGSJTWSISA-O 197.302 1.878 30 50 ADEA C/N=C/c1ccccc1 18101893 HXTGGPKOEKKUQO-VQHVLOKHSA-N 119.167 1.735 30 50 ADEA C[C@@H]1CCC/C(=C\O)C1=O 71786109 PRSLDITYOZTECZ-LUFONEFESA-N 140.182 1.817 30 50 ADEA C#Cc1csc(C=O)c1 73633035 KLJYDZXBWYSFCT-UHFFFAOYSA-N 136.175 1.542 30 50 ADEA CC(C)CC(=O)C#N 86051863 UYCTVHPXUZNWSQ-UHFFFAOYSA-N 111.144 1.125 30 50 ADEA CCNc1ccc(C#N)nc1 131887115 JIYOJGADTHSBQT-UHFFFAOYSA-N 147.181 1.385 30 50 ADEA N#CCc1nc2ccccc2o1 374168 NGUJPJCKRWSDCS-UHFFFAOYSA-N 158.160 1.894 30 50 ADEA in-vitro COc1cccc(CC#N)n1 44368406 XNYIRHWBNGDYPU-UHFFFAOYSA-N 148.165 1.156 30 50 ADEA in-vitro CB1OC(C)(C)C(C)(C)O1 169747394 FOQJHZPURACERJ-UHFFFAOYSA-N 142.007 1.708 30 50 ADEA CCOC(=O)C#Cc1ccccc1 391876 ACJOYTKWHPEIHW-UHFFFAOYSA-N 174.199 1.601 30 50 ADEA in-vitro CC#CCNCc1ccccc1 19316019 BHHGWNJOOFCIGJ-UHFFFAOYSA-N 159.232 1.800 30 50 ADEA CN(C)[C@@H](C#N)c1ccccc1 19795651 PAGHXXKYFBGJEH-JTQLQIEISA-N 160.220 1.813 30 50 ADEA in-vitro CCOC(=O)[C@@H]1C[C@H]1CC#N 39087780 MANVJJFBBHUGPY-RNFRBKRXSA-N 153.181 1.099 30 50 ADEA in-vitro O=C[C@H]1C[C@H]1C1CC(F)(F)C1 1857787134 IZZJXTGYOPVKOW-IYSWYEEDSA-N 160.163 1.867 30 50 ADEA N#Cc1nc(Cl)c(Cl)nc1C#N 2556819 QUFXYBKGILUJHS-UHFFFAOYSA-N 199.000 1.527 30 50 ADEA in-vitro N#Cc1ccc2cn[nH]c2c1 5086226 QVGRVWCYOJDNQK-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro CNC(=O)O/N=C(\C)[C@H](C)SC 5734610 SFNPDDSJBGRXLW-HOITVRGQSA-N 190.268 1.470 30 50 ADEA in-vitro N#Cc1cnc2[nH]ccc2c1 6643342 DRAQIXNADYAISI-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro N#Cc1cccc2c1CCNC2 12650530 BTLCQUCMNTUJNV-UHFFFAOYSA-N 158.204 1.204 30 50 ADEA in-vitro Cc1nc(Cl)ccc1C#N 39218857 PCDPITLPCWBXRB-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA in-vitro CC#CCCCCCO 44143675 HRZGTGSWOKCUIG-UHFFFAOYSA-N 126.199 1.562 30 50 ADEA COC[C@H](C)Nc1ccc(C#N)nc1 149319422 UIDYHBVRPVXRSS-QMMMGPOBSA-N 191.234 1.400 30 50 ADEA N#C[C@]12CCOC[C@@H]1CCC(=O)C2 1857779393 LSUSLSZODYGGJN-WCBMZHEXSA-N 179.219 1.286 30 50 ADEA C#C[C@@H](O)[C@@H](C)CCC 12419276 WONUPNLSAKXVSN-JGVFFNPUSA-N 126.199 1.417 30 50 ADEA N#Cc1c(Cl)nc(N)nc1Cl 96028383 UGPXXWQEKARQTD-UHFFFAOYSA-N 189.005 1.237 30 50 ADEA in-vitro O=C[C@@H]1C(=O)Nc2ccc(Cl)cc21 100150772 RBNCTFLGZDZZSN-ZETCQYMHSA-N 195.605 1.575 30 50 ADEA in-vitro C[C@@]1(c2cccc(F)c2)O[C@H]1C#N 217414184 DJGRJSRRAUSOQH-UWVGGRQHSA-N 177.178 1.963 30 50 ADEA C#Cc1cc(C=O)cc(C(=O)O)c1 1857781965 AOZKIKXGOKBSTG-UHFFFAOYSA-N 174.155 1.179 30 50 ADEA C#Cc1cc(C)ccc1C(=O)OC 1857783713 UZLHXPUYRAHUSR-UHFFFAOYSA-N 174.199 1.763 30 50 ADEA CC(C)C[C@H](N)CS 403014 GXEDNWSUKCJLLB-LURJTMIESA-N 133.260 1.290 30 50 ADEA in-vivo C=C[C@@H]1CC[C@H]2O[C@@H]2C1 100003627 SLJFKNONPLNAPF-BWZBUEFSSA-N 124.183 1.740 30 50 ADEA in-vitro C#Cc1cc(N)ccc1Cl 145991993 KYZMDTXDORSKMB-UHFFFAOYSA-N 151.596 1.904 30 50 ADEA COC(=O)[C@H](C=O)c1cccc(F)c1 199072920 OSRZZYORKPRUEQ-SECBINFHSA-N 196.177 1.281 30 50 ADEA CC1(C)CC[C@@H](C=O)CO1 199723078 OPZYXTCMLAWHCP-ZETCQYMHSA-N 142.198 1.391 30 50 ADEA in-vitro N#CC1([C@@H]2CCCC2=O)CCOCC1 238853538 JXMFSUZVVYKUCC-SECBINFHSA-N 193.246 1.676 30 50 ADEA CC12CCC(C=O)(CC1)CO2 685945659 RDTUZVGQLJVWCG-UHFFFAOYSA-N 154.209 1.535 30 50 ADEA O=C1C=CC(=O)C(c2ccccc2)=C1 155902 RLQZIECDMISZHS-UHFFFAOYSA-N 184.194 1.778 30 50 ADEA C#CCO[C@@H](C)OCC 2169934 QKBBTQJLUGADEG-ZETCQYMHSA-N 128.171 1.019 30 50 ADEA CS(=O)(=O)c1cc(C#N)ccc1F 16158659 JMZCNAGTOOCXAF-UHFFFAOYSA-N 199.206 1.101 30 50 ADEA Cc1ccc(C#N)c(=S)[nH]1 523731 AYJDNDNJGGAULS-UHFFFAOYSA-N 150.206 1.924 30 50 ADEA CC1(C)C[C@H]1C#N 1598140 CZPCJHBAFHCDRE-YFKPBYRVSA-N 95.145 1.556 30 50 ADEA in-vitro N#CCSc1ccccn1 4244935 VBBUASYCJHJLGH-UHFFFAOYSA-N 150.206 1.697 30 50 ADEA C=CCNC(=O)Cc1cccs1 6855802 CMKABLURKQHBFC-UHFFFAOYSA-N 181.260 1.593 30 50 ADEA Cc1cc(Cl)ncc1C#N 38540559 DWLWCFHFMYBZKE-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA in-vitro Cc1ccc(C=O)c(C#N)c1 39061545 HQENAWFYEWLGTH-UHFFFAOYSA-N 145.161 1.679 30 50 ADEA in-vitro CN(C)c1ccc(C(=O)CC#N)cc1 71774384 DUIOSJLLWYJQAP-UHFFFAOYSA-N 188.230 1.849 30 50 ADEA C#CC1(N)CC2(CCCC2)C1 1857786983 UZELBIBBGMTMPS-UHFFFAOYSA-N 149.237 1.671 30 50 ADEA COc1cc(F)ccc1C#N 2528599 HGBKZVIQHCUHRI-UHFFFAOYSA-N 151.140 1.706 30 50 ADEA in-vitro N#Cc1ccccc1CCN 16697690 KXTMEODRUCUIJI-UHFFFAOYSA-N 146.193 1.059 30 50 ADEA in-vitro N#C[C@]1(C(=O)O)CC12CCC2 958632313 PXIJMTGMNHOMET-QMMMGPOBSA-N 151.165 1.155 30 50 ADEA C=C(C)C[C@@H](O)C(=C)C 2165853 QQMFDURNWCUKNS-MRVPVSSYSA-N 126.199 1.890 30 50 ADEA COc1ccc([C@@]2(C)O[C@@H]2C#N)cc1 306924173 IMOXLRIWRHYLMM-GHMZBOCLSA-N 189.214 1.833 30 50 ADEA Cc1cccc(-n2ncc(C#N)c2N)c1 93138 VLJAYJZISRDURH-UHFFFAOYSA-N 198.229 1.635 30 50 ADEA in-vitro CC[C@H](ON=C(C)C)C(=O)O 4532542 BGKAMYFJKFYFAJ-LURJTMIESA-N 159.185 1.262 30 50 ADEA N#Cc1cnccc1Br 12359366 DMQBJRMKGVMOHX-UHFFFAOYSA-N 183.008 1.716 30 50 ADEA in-vitro C=CCNCc1ccccc1 16138399 RHUCQDQRNUUMKY-UHFFFAOYSA-N 147.221 1.962 30 50 ADEA in-vitro COc1cc(F)c(C#N)cc1F 16158110 WQQDILMHKBTFNR-UHFFFAOYSA-N 169.130 1.845 30 50 ADEA in-vitro CC[C@]1(C#N)CCCNC1 72362054 NSIVBFUOXLJYCT-MRVPVSSYSA-N 138.214 1.290 30 50 ADEA in-vitro N#Cc1ccc(CC(=O)O)cc1F 113514598 CUYMMXTVNSUGSD-UHFFFAOYSA-N 179.150 1.324 30 50 ADEA N#Cc1cccc(C[S@@](=O)O)c1 141647495 YNEWZDXQTHUZCR-UHFFFAOYSA-N 181.216 1.280 30 50 ADEA CC1CCC2(CC1)O[C@@H]2C#N 307040418 MICBOKJJOSJWOJ-QJAFJHJLSA-N 151.209 1.858 30 50 ADEA C=CCC(C)(C)C(=O)O 409342 BGUAPYRHJPWVEM-UHFFFAOYSA-N 128.171 1.673 30 50 ADEA in-vitro CC(C)(C=O)CN1CCCCC1 2565591 VWOLCOPMYXCKGO-UHFFFAOYSA-N 169.268 1.697 30 50 ADEA N#Cc1ccc2c(=O)[nH]ccc2c1 33358965 CYMWXJNXVVCPRZ-UHFFFAOYSA-N 170.171 1.400 30 50 ADEA in-vitro CCOc1nc(O)c(C#N)s1 90473319 PMGJBSHMCHYQKW-UHFFFAOYSA-N 170.193 1.119 30 50 ADEA in-vitro CC1(C)OB(/C=C/CCO)OC1(C)C 200985061 FNGNFKQDRKKGQG-FNORWQNLSA-N 198.071 1.556 30 50 ADEA O=C[C@@H]1[C@@H]2CCC(F)(F)[C@@H]21 1775956378 UHCMIEIYYCDFCG-JKUQZMGJSA-N 146.136 1.477 30 50 ADEA N#C[C@H]1CCCCC1=O 154063 RWMVCOUKVCLWIC-ZCFIWIBFSA-N 123.155 1.269 30 50 ADEA in-vitro O=C1C=C[C@H](O)[C@]23CCC[C@@]12C3 104286523 ATHPMAXFQZZZIF-FXBDTBDDSA-N 164.204 1.047 30 50 ADEA C#Cc1ccnc(NC(C)=O)c1 143029430 XDRVJGRCLHDJIS-UHFFFAOYSA-N 160.176 1.021 30 50 ADEA C1C[C@H]2C[C@H]1[C@]13O[C@@H]1C[C@H]1O[C@@]213 254645566 OUBXHELIHFNQBR-HMELBQQSSA-N 164.204 1.095 30 50 ADEA Cc1nc2ccccc2n1CC#N 11735091 ZFYCTZWIDBOUPX-UHFFFAOYSA-N 171.203 1.868 30 50 ADEA in-vitro N#CCc1ccccc1C=O 38803725 WCDYDXKTMKLNIL-UHFFFAOYSA-N 145.161 1.565 30 50 ADEA in-vitro Cc1c(O)ccc(C#N)c1C 39059033 LUOBVTFFWKJVTN-UHFFFAOYSA-N 147.177 1.881 30 50 ADEA in-vitro N#CCc1ccccc1CC(=O)O 95218268 UKCCBEOBXVCQOH-UHFFFAOYSA-N 175.187 1.380 30 50 ADEA in-vitro CC1(C)CCC(=O)[C@H](C=O)C1 100675459 NLQPHBAIRKKSBI-ZETCQYMHSA-N 154.209 1.581 30 50 ADEA in-vitro Fc1cccc([C@@H]2CO2)c1 18899433 HNBRZCKMGQHNJA-QMMMGPOBSA-N 138.141 1.897 30 50 ADEA in-vitro N#Cc1cnc2ccoc2c1 39961368 XPRRGDCJWVGTLS-UHFFFAOYSA-N 144.133 1.699 30 50 ADEA in-vitro COC(=O)[C@@H]1CCC(=O)C=C1C 71614770 AGOJIHXCXNTMPM-MRVPVSSYSA-N 168.192 1.085 30 50 ADEA N#Cc1cccc(N)c1Br 83428713 LZGRGCJYIIGEQV-UHFFFAOYSA-N 197.035 1.903 30 50 ADEA in-vitro C[Si](C)(C)C#CC1(O)CCOCC1 201247131 NRMCHZPHGJRNPQ-UHFFFAOYSA-N 198.338 1.409 30 50 ADEA in-vitro C/C=C/C=C/C(C)=O 2038247 SWGLACWOVFCDQS-VNKDHWASSA-N 110.156 1.708 30 50 ADEA in-vitro CC#CI 2522744 JHUPGXNKUPOSIE-UHFFFAOYSA-N 165.961 1.402 30 50 ADEA in-vitro C=C(C)CSC 5158304 OFSJHBMVJFGCIG-UHFFFAOYSA-N 102.202 1.926 30 50 ADEA N#CCc1cnc(F)c(Cl)c1 230504965 ZVSQQVQANYGEQV-UHFFFAOYSA-N 170.574 1.940 30 50 ADEA CC(=NO)c1ccccn1 252370156 XEZORVGMRQRIMY-UHFFFAOYSA-N 136.154 1.280 30 50 ADEA CCCC[C@H](C(=O)OCC)[N+](=O)[O-] 3074826 BOMJMFPCSAPKAO-SSDOTTSWSA-N 189.211 1.385 30 50 ADEA Cc1cc(N)ccc1C#N 7023216 RGHJWZADAWEIFE-UHFFFAOYSA-N 132.166 1.449 30 50 ADEA in-vitro COc1c(F)cccc1C#N 21304535 XSWPZUMXEKDICZ-UHFFFAOYSA-N 151.140 1.706 30 50 ADEA in-vitro O=C1Cc2ccc(Cl)cc2N1O 34540810 IBPAUXVTZCBJKX-UHFFFAOYSA-N 183.594 1.618 30 50 ADEA N#Cc1cccc(Cl)c1CC(=O)O 204954146 SKPHIYPSRLDDPU-UHFFFAOYSA-N 195.605 1.839 30 50 ADEA C=C[C@@]1(OC)[C@H]2CC[C@@]3(C)[C@@H](C2=O)[C@@H]13 216486657 YLXPYJBLBPYURR-YOCAVLTLSA-N 192.258 1.803 30 50 ADEA CCOC(CC#N)OCC 389850 WBOXEOCWOCJQNK-UHFFFAOYSA-N 143.186 1.299 30 50 ADEA in-vitro Cc1c(C#N)[nH]c(C=O)c1C 2518958 ALOZEWIRSWYPOU-UHFFFAOYSA-N 148.165 1.316 30 50 ADEA COc1ccc(/C(C)=N/O)cc1 100224603 XXOHMWCSTKXDLH-JXMROGBWSA-N 165.192 1.893 30 50 ADEA OC1(C[C@H]2CO2)CCCC1 144260254 QEUWFBDCPGCTJZ-ZETCQYMHSA-N 142.198 1.080 30 50 ADEA N#CC[C@H](NC1CC1)C(F)(F)F 261125422 KLRUIZKBNUZBKN-LURJTMIESA-N 178.157 1.583 30 50 ADEA C#CC[C@@H](N)c1ccccc1 12336865 ZWEQNVMYOUDKQT-SNVBAGLBSA-N 145.205 1.710 30 50 ADEA in-vitro CN1CCC(S)CC1 20283359 TXVSXWOWWHALFQ-UHFFFAOYSA-N 131.244 1.010 30 50 ADEA in-vitro Cc1ccc(C#N)cc1C(=O)O 36196124 QIKGGLBHJBTYMP-UHFFFAOYSA-N 161.160 1.565 30 50 ADEA in-vitro C=CCn1nc(C2CC2)cc1C(=O)O 45930394 LJRYNMPNWIGYBJ-UHFFFAOYSA-N 192.218 1.645 30 50 ADEA in-vitro O=C1CC(c2ccccc2)=NO1 100018879 IHKNLPPRTQQACK-UHFFFAOYSA-N 161.160 1.338 30 50 ADEA N#Cc1cnc(C2CC2)nc1Cl 218967725 PRQFQRFVTPAUSY-UHFFFAOYSA-N 179.610 1.879 30 50 ADEA CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H](C=O)C[C@@H]21 257119032 UOGMZEGKCNHMBF-XZPZHEHLSA-N 194.274 1.883 30 50 ADEA CCOc1ccccc1/C=N\O 100220491 WZRKOXBTHOWETA-YFHOEESVSA-N 165.192 1.893 30 50 ADEA COC[C@H](C)CC#N 165377051 VRBJWDHAZDMZEG-ZCFIWIBFSA-N 113.160 1.183 30 50 ADEA C=CCOc1ccc(O)cc1C#N 2070726138 BIMIHGKXVQCJCB-UHFFFAOYSA-N 175.187 1.829 30 50 ADEA N#Cc1cc(N)ccc1Br 330964 VAWTVSTXVGCVJW-UHFFFAOYSA-N 197.035 1.903 30 50 ADEA in-vitro C=CCO[C@@H]1CCCCO1 2530729 NRAKYXXDEXCVMV-QMMMGPOBSA-N 142.198 1.716 30 50 ADEA in-vitro CS/C(N)=N/c1ccccc1 6485236 NROPRCUPBJFONT-UHFFFAOYSA-N 166.249 1.996 30 50 ADEA Cc1c(C#N)ccnc1Cl 82046559 WXJBHUPGGAIECE-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA c1cc2ccc(OC[C@H]3CO3)cc2[nH]1 146880071 FNAUUGIPMZMODT-JTQLQIEISA-N 189.214 1.946 30 50 ADEA CN1CCOC1=Nc1ccccc1 257355646 BVOCRNXSHAYCCX-UHFFFAOYSA-N 176.219 1.636 30 50 ADEA CC(C)=Nc1n[nH]c2ncncc12 616567891 DRPZAHIUVCIVKG-UHFFFAOYSA-N 175.195 1.465 30 50 ADEA C=C[C@@H]1CCCNC1 20216985 LYMGNRHDFKUCDQ-SSDOTTSWSA-N 111.188 1.172 30 50 ADEA N#CCC(=O)C1CCC1 34939696 BAJYSJUMDLMTGH-UHFFFAOYSA-N 123.155 1.269 30 50 ADEA in-vitro O=C[C@@H]1[C@H]2CCC[C@H]21 238653525 RKDTXYVPCLFNJD-ZMONIFLSSA-N 110.156 1.231 30 50 ADEA Cc1ccc(N)c(C#N)c1 409713 OZLMBXPYRDASTP-UHFFFAOYSA-N 132.166 1.449 30 50 ADEA in-vitro N=C(N)SCC#Cc1ccccc1 4819250 ACHBVRKFCYBXSQ-UHFFFAOYSA-N 190.271 1.665 30 50 ADEA N#CCc1ccc([N+](=O)[O-])cn1 35567238 PHCKNSBYAFTJKZ-UHFFFAOYSA-N 163.136 1.056 30 50 ADEA in-vitro N#CC[C@@H](C=O)C1CCCC1 95704808 RACAKYNWTLGEKL-VIFPVBQESA-N 151.209 1.905 30 50 ADEA N#Cc1cc(N)c(Br)cn1 95742738 BLNZKYKQLMODGY-UHFFFAOYSA-N 198.023 1.298 30 50 ADEA in-vitro N#CC(=O)c1ccc(F)cc1 100100285 RYUDHPAOIWMELX-UHFFFAOYSA-N 149.124 1.532 30 50 ADEA in-vitro Cc1cccc(C=NO)n1 253476029 OIKGFMHISSQNRL-UHFFFAOYSA-N 136.154 1.198 30 50 ADEA CC#CCOc1cc(C#N)ccn1 263622733 AJSKXTJLYJNKGR-UHFFFAOYSA-N 172.187 1.355 30 50 ADEA C#CCCCC 1700121 CGHIBGNXEGJPQZ-UHFFFAOYSA-N 82.146 1.810 30 50 ADEA CS/C(N)=N/N=C/c1ccccc1 1723326 IMCIZVRRAOVAGB-YRNVUSSQSA-N 193.275 1.698 30 50 ADEA C[C@H](/N=C(\O)c1ccccc1)C(=O)O 82068114 UAQVHNZEONHPQG-ZETCQYMHSA-N 193.202 1.464 30 50 ADEA biogenic,in-vitro C#Cc1cc(C(=O)O)ccc1C 202607325 FXLGXUBFIWFPJA-UHFFFAOYSA-N 160.172 1.675 30 50 ADEA in-vitro CC(C)(C#N)CC=O 14982749 LZDOLLMSOPKBIE-UHFFFAOYSA-N 111.144 1.125 30 50 ADEA in-vitro COc1ccc(C#N)cc1N 26839484 MAYBZGKWHOVSAQ-UHFFFAOYSA-N 148.165 1.149 30 50 ADEA in-vitro CCC(C#N)(CC)C(=O)OC 49715740 TUBVFZQQDWUXFI-UHFFFAOYSA-N 155.197 1.489 30 50 ADEA in-vitro Clc1ccc(B2OCCCO2)cc1 169807985 QLTAXEYAYHGYFK-UHFFFAOYSA-N 196.442 1.472 30 50 ADEA CC1=CC(=O)C(C)=C(C)C1=O 572112 QIXDHVDGPXBRRD-UHFFFAOYSA-N 150.177 1.421 30 50 ADEA N#Cc1cncc2[nH]ccc12 21020316 YXRXDHOADGVRRL-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro N#C[C@H]1CCCC12OCCO2 44125660 IWVIUBAPHHNMSP-SSDOTTSWSA-N 153.181 1.053 30 50 ADEA C[C@@H](NCC#N)c1c(F)cncc1F 306322638 CGJUCZVQZIYYPM-ZCFIWIBFSA-N 197.188 1.534 30 50 ADEA O=C(NO)c1cc(Cl)ccc1O 162976 VGDCRPRQQPVICX-UHFFFAOYSA-N 187.582 1.165 30 50 ADEA COc1ccc([N+](=O)[O-])c(C#N)c1 1558550 GCXTYFJQZDWUNU-UHFFFAOYSA-N 178.147 1.475 30 50 ADEA in-vitro COCCOc1ccccc1C#N 19504004 VBDRUXUBOLEWEO-UHFFFAOYSA-N 177.203 1.583 30 50 ADEA in-vitro C#CC(C)(C)N1CC[C@@H](O)[C@@H](C)C1 169685117 NRUDMNCWYTZHLH-VHSXEESVSA-N 181.279 1.101 30 50 ADEA N#Cc1nsc2cccnc12 259437622 MTOMDDDVJGOPBY-UHFFFAOYSA-N 161.189 1.563 30 50 ADEA N#CC[C@H]1CCNCC1(F)F 259882447 NOYBHOHYYARDNB-LURJTMIESA-N 160.167 1.145 30 50 ADEA Cc1cc(C#N)ccc1N 2389408 MBZDCUMFFPWLTJ-UHFFFAOYSA-N 132.166 1.449 30 50 ADEA in-vitro C=CCS[C@@H](C)C(=O)O 19091931 ZDJCWQSKOWVJHU-YFKPBYRVSA-N 146.211 1.379 30 50 ADEA in-vitro Cc1ccc([C@@H](N)C#N)cc1 19987933 JBPGQESINKVYLD-VIFPVBQESA-N 146.193 1.518 30 50 ADEA in-vitro C#Cc1ccc([N+](=O)[O-])cc1OC 32911352 IYZORHPOENKIKL-UHFFFAOYSA-N 177.159 1.585 30 50 ADEA C=C(CC)Cn1cc(F)ccc1=O 307494405 BBRYOGLVAYXPKO-UHFFFAOYSA-N 181.210 1.954 30 50 ADEA C=CCN1C(=O)CSC1=S 1081247 GYGUTBCTEJBRAN-UHFFFAOYSA-N 173.262 1.033 30 50 ADEA in-vitro C#Cc1ccncc1 2506783 FDEDJRHULYIJOR-UHFFFAOYSA-N 103.124 1.063 30 50 ADEA in-vitro CCCCCNCCC#N 2545183 USJGCZUFFGVFMY-UHFFFAOYSA-N 140.230 1.680 30 50 ADEA CC#C[C@@](C)(O)CCCC 5821948 HWVNLGPDLREHJB-SECBINFHSA-N 140.226 1.951 30 50 ADEA Cc1ccccc1OC/C(N)=N/O 19518348 BNUHPSOCMRGMNX-UHFFFAOYSA-N 180.207 1.120 30 50 ADEA C#CCNC(=O)c1ccc(CC)cc1 41634870 XYTGTAJVJDAJAR-UHFFFAOYSA-N 187.242 1.612 30 50 ADEA CC(=O)/C=C/c1ccc[n+](C)c1 436761 SLXXTAXRRFQJGN-AATRIKPKSA-N 162.212 1.113 30 50 ADEA C=CCc1c(C)nc(SC)[nH]c1=O 18058384 PJQCYYYPVNSTOK-UHFFFAOYSA-N 196.275 1.529 30 50 ADEA CCCNc1ccc(C#N)cc1N 35674287 UUAJSFGUPHJSFU-UHFFFAOYSA-N 175.235 1.962 30 50 ADEA in-vitro NCCCCCCS 39310791 WYYXDSQOPIGZPU-UHFFFAOYSA-N 133.260 1.435 30 50 ADEA C=C(C)[C@@H]1OC(=O)C=C1OC 71773999 MFTHCVVPOOJCCD-QMMMGPOBSA-N 154.165 1.018 30 50 ADEA COCCOc1ccc(F)cc1C#N 82522825 BCQJIBDCTLPHDW-UHFFFAOYSA-N 195.193 1.723 30 50 ADEA CN(C)/C=N/c1ccc(N)cc1C#N 91692929 MMBZSLGGGORGSQ-NTUHNPAUSA-N 188.234 1.362 30 50 ADEA in-vitro C#CCNC(=O)c1cc(C)cc(C)c1 13017586 MPWJWAFKHRDNNE-UHFFFAOYSA-N 187.242 1.666 30 50 ADEA N#CC1(CNc2cnccn2)CC1 307708857 KLIXSZYUFICLHT-UHFFFAOYSA-N 174.207 1.192 30 50 ADEA C/C=C/C(=O)N[C@@H]1CCCC[C@H]1C#N 855556178 QRCLYAQZQKQTDM-QOHYJFSASA-N 192.262 1.761 30 50 ADEA N#Cc1nccnc1Cl 161160 SDLFAEGTVBPHBK-UHFFFAOYSA-N 139.545 1.002 30 50 ADEA in-vitro C/C(=N/O)C1=NCCc2ccccc21 282749 QXSUUMGCDSSNQO-JYRVWZFOSA-N 188.230 1.882 30 50 ADEA N#Cc1ccc(/C=C/[N+](=O)[O-])cc1 335908 CVWPMONBGNBYCJ-AATRIKPKSA-N 174.159 1.806 30 50 ADEA CCC#C[C@@](C)(O)CC 2508038 RPXNDOUSGSHEJE-QMMMGPOBSA-N 126.199 1.561 30 50 ADEA Cc1cc(C)n(CC#N)n1 19472235 GNELIHKNMZMNLS-UHFFFAOYSA-N 135.170 1.024 30 50 ADEA in-vitro c1ccc2c(c1)[C@H]1O[C@H]2[C@@H]2O[C@H]21 168561035 GHPWZPHGHQJKDD-IMSYWVGJSA-N 160.172 1.580 30 50 ADEA C#C[C@]1(N)CCCC(C)(C)C1 885240384 JWQQIHYIMODGGZ-JTQLQIEISA-N 151.253 1.917 30 50 ADEA O/N=C/c1ccc(/C=N/O)cc1 95470206 UFJKQCPYFKAUEO-NXZHAISVSA-N 164.164 1.303 30 50 ADEA C1C[C@H]2C[C@H]1C[C@]21CO1 100697025 PTEQKBGZDDLLIY-FXQIFTODSA-N 124.183 1.575 30 50 ADEA CC1(C)C(=NO)C(C)(C)C1=NO 1653012 HVHSYOQZXWLFGF-UHFFFAOYSA-N 170.212 1.713 30 50 ADEA C[C@@H](C#N)c1ccc(N)cc1 5141475 RZSVLKAIDMAXLB-ZETCQYMHSA-N 146.193 1.896 30 50 ADEA in-vitro N#Cc1ccc2nccnc2c1 62351308 IFIJAECRUMYOAH-UHFFFAOYSA-N 155.160 1.501 30 50 ADEA in-vitro C[C@H]1Nc2ccc(C#N)cc2NC1=O 213106173 YHKQZLFDKVPZSM-ZCFIWIBFSA-N 187.202 1.311 30 50 ADEA C=CC(C)(C)CC(=O)OC 389671 MKLKDUHMZCIBSJ-UHFFFAOYSA-N 142.198 1.762 30 50 ADEA in-vitro C=CC[C@@](C)(O)C(C)C 5761241 YGYJSFXFOXFEOD-MRVPVSSYSA-N 128.215 1.970 30 50 ADEA in-vitro N#CC[C@@H]1NCCc2ccccc21 20515586 CMWHYBZDPBLPQH-NSHDSACASA-N 172.231 1.787 30 50 ADEA in-vitro C#CCCNC(=O)OC(C)(C)C 34413435 BWNQTGRBVMERHU-UHFFFAOYSA-N 169.224 1.534 30 50 ADEA in-vitro C[Si](C)(C)[C@@H]1CO1 195755164 OANIPHLJXOOCID-RXMQYKEDSA-N 116.236 1.263 30 50 ADEA C=CS(=O)(=O)OCC(C)(C)C 196701168 CTYHLGDHIZQDBJ-UHFFFAOYSA-N 178.253 1.522 30 50 ADEA CCOC(C)(C#N)OCC 158257 QPFCLGADWIWYFW-UHFFFAOYSA-N 143.186 1.299 30 50 ADEA in-vitro N#Cc1ncccc1Br 331841 HCOPIUVJCIZALB-UHFFFAOYSA-N 183.008 1.716 30 50 ADEA in-vitro C=CCc1cc(C=O)c(O)c(OC)c1 2027624 FDHXEIOBIOVBEN-UHFFFAOYSA-N 192.214 1.942 30 50 ADEA in-vitro C1C[C@H]2O[C@@H]2CC[C@H]2O[C@@H]12 2548961 USGYMDAUQBQWFU-XUTVFYLZSA-N 140.182 1.095 30 50 ADEA in-vitro CN(C)CC1(C=O)CCCC1 12359683 NEHVBXDPRDUMRT-UHFFFAOYSA-N 155.241 1.307 30 50 ADEA in-vitro CCc1cc(C#N)ccn1 13232912 WERAOGVQORFBMU-UHFFFAOYSA-N 132.166 1.516 30 50 ADEA in-vitro C#CC(C)(C)NCCC(=O)/C(C)=C/C 19594814 BRYKIEZOFNCPOG-UXBLZVDNSA-N 193.290 1.913 30 50 ADEA CC[C@@]1(C#N)CCCNC1 72362055 NSIVBFUOXLJYCT-QMMMGPOBSA-N 138.214 1.290 30 50 ADEA in-vitro Cn1cncc1C#C[Si](C)(C)C 170159936 ZNCKMUMVQDCZBO-UHFFFAOYSA-N 178.311 1.649 30 50 ADEA CC[C@@H]1CCC[C@H]1NCC#N 170616763 SBVMEFWHWWVXJW-RKDXNWHRSA-N 152.241 1.678 30 50 ADEA C(CC[C@H]1CO1)C[C@H]1CO1 1559936 LFKLPJRVSHJZPL-YUMQZZPRSA-N 142.198 1.344 30 50 ADEA in-vitro C[C@@H]1O[C@]1(C)/C=C\[C@H]1OC1(C)C 4578997 AJXYQJKBNYBUFD-FNFLAGJMSA-N 168.236 1.897 30 50 ADEA CCOC(=O)c1ccnc(C#N)c1 39644177 HZIKYLAZZZSYKF-UHFFFAOYSA-N 176.175 1.130 30 50 ADEA in-vitro C/C(=C/CCC#N)CO 382608539 WWCSUERJABVTEG-DAXSKMNVSA-N 125.171 1.229 30 50 ADEA N#Cc1c(N)sc2c1CCC2 3885433 RILAXFOADRDGPQ-UHFFFAOYSA-N 164.233 1.691 30 50 ADEA in-vitro CNc1ccc([N+](=O)[O-])cc1C#N 8703006 WSFLKAUDLAPTQW-UHFFFAOYSA-N 177.163 1.508 30 50 ADEA in-vitro COc1ccc(CC#N)cn1 39051329 RGHZXZCNIZIVGY-UHFFFAOYSA-N 148.165 1.156 30 50 ADEA in-vitro N#Cc1cccc(O)c1F 39953635 CVJVSXKZGFQWJK-UHFFFAOYSA-N 137.113 1.403 30 50 ADEA in-vitro N#Cc1ccc(N)c2cccnc12 164921335 SQKCWKYFTKEUCJ-UHFFFAOYSA-N 169.187 1.689 30 50 ADEA O=C[C@@H]1CC[C@@H]2C[C@@H]2C1 216310569 POCVPBVIDMXXGU-PRJMDXOYSA-N 124.183 1.622 30 50 ADEA C[C@@H](C=O)NC(=O)OC(C)(C)C 2516824 OEQRZPWMXXJEKU-LURJTMIESA-N 173.212 1.099 30 50 ADEA in-vitro C=CCC1(NCCO)CCCCC1 3100070 SPCCGWDRQFNGAA-UHFFFAOYSA-N 183.295 1.847 30 50 ADEA N#C[C@H](Cc1ccc(O)cc1)C(=O)O 19730264 LGFZBEPKZGLLAC-QMMMGPOBSA-N 191.186 1.159 30 50 ADEA in-vitro C1CC[C@@H]2O[C@H]2CC1 22216736 MLOZFLXCWGERSM-BQBZGAKWSA-N 112.172 1.718 30 50 ADEA in-vitro C=CCS 60274334 ULIKDJVNUXNQHS-UHFFFAOYSA-N 74.148 1.102 30 50 ADEA endogenous,in-man C#CCOC(=O)NCC1(CC)CC1 583651404 KZIBUANSIXCEQL-UHFFFAOYSA-N 181.235 1.536 30 50 ADEA N#Cc1csc(C(=O)O)c1 2548674 ISGHIGMGRPSNGM-UHFFFAOYSA-N 153.162 1.318 30 50 ADEA in-vitro C[C@@H](C#N)O[C@@H]1CCCCO1 39089285 DZRCMYKHYHXEAJ-JGVFFNPUSA-N 155.197 1.442 30 50 ADEA C=CCNC(=O)c1cc(C2CC2)[nH]n1 96473507 XYNYNJWVYVEAAQ-UHFFFAOYSA-N 191.234 1.203 30 50 ADEA C=CCCNC(=O)C(F)(F)F 125909045 QGYQNVPALLKQJI-UHFFFAOYSA-N 167.130 1.241 30 50 ADEA O=C1C=C(O)[C@@H]2[C@H]1[C@H]1C=C[C@H]2C12CC2 257355752 CMURMPKZONMJOW-CCXSFMJYSA-N 188.226 1.839 30 50 ADEA COc1ccc(OC[C@H]2CO2)cc1 162760 AVWGFHZLPMLKBL-JTQLQIEISA-N 180.203 1.473 30 50 ADEA in-vitro N#CCNc1ccccc1 1683664 KAXCEFLQAYFJKV-UHFFFAOYSA-N 132.166 1.622 30 50 ADEA in-vitro C[C@H](O)C#CCN1[C@@H](C)CCC[C@@H]1C 13756736 OJLCSTOZJSMUKT-SRVKXCTJSA-N 195.306 1.634 30 50 ADEA N#C[C@H](CO)c1ccccc1 16477565 CECSYCICKOFJJS-SECBINFHSA-N 147.177 1.286 30 50 ADEA COC(=O)c1cc(Cl)ccc1C#N 64033397 RGFRWPAIDRIKSH-UHFFFAOYSA-N 195.605 1.998 30 50 ADEA in-vitro BrC#CC1CC1 90469897 OENOXKYUOKUMQB-UHFFFAOYSA-N 144.999 1.752 30 50 ADEA N#Cc1cc(F)c(Cl)cc1N 137801545 UPNQYQVHMKNYDU-UHFFFAOYSA-N 170.574 1.933 30 50 ADEA C=CCNC(=O)c1ccc(Cl)nc1 12343787 DQCBAARVIMURGR-UHFFFAOYSA-N 196.637 1.651 30 50 ADEA in-vitro CC1(C)C[C@@H](C#N)CCO1 19093349 AEXZSVDYGIOBAK-ZETCQYMHSA-N 139.198 1.715 30 50 ADEA in-vitro CC(C)OS(=O)OC(C)C 44082503 IIKLEMKAKOISSP-UHFFFAOYSA-N 166.242 1.415 30 50 ADEA in-vitro COc1cc(C)c(C#N)c(OC)c1 44583833 SGXRDFSVDJBEAU-UHFFFAOYSA-N 177.203 1.884 30 50 ADEA O=C(O)C(=O)/C=C/c1ccc(F)cc1 57937401 QWFACAOXARREDJ-ZZXKWVIFSA-N 194.161 1.493 30 50 ADEA in-vitro CC1(C)CC[C@H](C=O)CO1 199723063 OPZYXTCMLAWHCP-SSDOTTSWSA-N 142.198 1.391 30 50 ADEA in-vitro N#CCc1nc2cc(N)ccc2s1 259801755 VFBJAARTBSJOHQ-UHFFFAOYSA-N 189.243 1.945 30 50 ADEA CS/C(S)=N\N=C1\CCCN1 23211688 LEJLQAQMURAZOV-UHFFFAOYSA-N 189.309 1.332 30 50 ADEA C#C[C@H](C)O[C@@H]1CCCCO1 32230330 NCRMIONWUHXVIT-DTWKUNHWSA-N 154.209 1.551 30 50 ADEA C=CCn1ncnc1Cl 96032088 IDHYLWBSBWKJPN-UHFFFAOYSA-N 143.577 1.118 30 50 ADEA CO[C@](C)(C=O)C1CC1 238410352 HLXRSKNQTXZRHF-SSDOTTSWSA-N 128.171 1.000 30 50 ADEA N#Cc1nc(OC(F)F)ccc1F 575629066 VAHLZZLNKYZGGW-UHFFFAOYSA-N 188.108 1.694 30 50 ADEA N#C[C@]1(C(=O)O)C[C@@H]1C(F)(F)F 1535476085 PKJHRVSFVVXNMT-WVZVXSGGSA-N 179.097 1.163 30 50 ADEA N#Cc1ccc([N+](=O)[O-])s1 76192 FLYONFCGDKAMIH-UHFFFAOYSA-N 154.150 1.528 30 50 ADEA CC(=O)/C=C\c1ccc(O)cc1 4538207 OCNIKEFATSKIBE-IHWYPQMZSA-N 162.188 1.994 30 50 ADEA biogenic,in-vitro CC(C)(C)OC(=O)N[C@@H]1C[C@H]1C#N 259365305 QFUOUEURKHWBNS-NKWVEPMBSA-N 182.223 1.423 30 50 ADEA C#C[C@@]1(N)CCCC(C)(C)C1 885240385 JWQQIHYIMODGGZ-SNVBAGLBSA-N 151.253 1.917 30 50 ADEA C#Cc1ccccc1OC 2513049 UFOVULIWACVAAC-UHFFFAOYSA-N 132.162 1.677 30 50 ADEA in-vitro O=CCCc1ccc(O)cc1 19682852 REEQXZCFSBLNDH-UHFFFAOYSA-N 150.177 1.524 30 50 ADEA biogenic,in-vitro N#CC1CCC(O)CC1 39254967 WXWQWXGBEHIOBL-UHFFFAOYSA-N 125.171 1.061 30 50 ADEA in-vitro N#Cc1ncc(Br)s1 72204559 QSJXJKZBIOQIDK-UHFFFAOYSA-N 189.037 1.777 30 50 ADEA in-vitro CCOC#C[C@H](O)C1CCCC1 95628890 ACJBVSWZVNBTFS-JTQLQIEISA-N 168.236 1.535 30 50 ADEA CN[C@@H](CC#N)C(F)(F)F 260590809 IMDZNLPULLRJCN-BYPYZUCNSA-N 152.119 1.050 30 50 ADEA COc1cc(C#N)sn1 307687833 DTIKLZLBJRXSCH-UHFFFAOYSA-N 140.167 1.023 30 50 ADEA N#Cc1ccccc1N 157544 HLCPWBZNUKCSBN-UHFFFAOYSA-N 118.139 1.140 30 50 ADEA in-vitro COc1cc(CC#N)cc(OC)c1 400318 UUNRWZQWCNTSCV-UHFFFAOYSA-N 177.203 1.770 30 50 ADEA in-vitro C=CCN(N)Cc1ccccc1 44125099 NGSMPRJGCSMXJO-UHFFFAOYSA-N 162.236 1.548 30 50 ADEA CC(=O)C1=C(C)Nc2ncnn2[C@@H]1C 170618854 QWWCTDRTVYQDCX-ZCFIWIBFSA-N 192.222 1.128 30 50 ADEA in-vitro CC(=O)/C=C/c1cccc[n+]1C 160325 HWQQCPXVLSMEIQ-VOTSOKGWSA-N 162.212 1.113 30 50 ADEA N#Cc1ccc([C@@H](N)CC(=O)O)cc1 4085631 JFPLLJRLBHIJPS-VIFPVBQESA-N 190.202 1.033 30 50 ADEA in-vitro C=CCn1cccc1C=O 20154853 PNZWYEBTQGJWJX-UHFFFAOYSA-N 135.166 1.487 30 50 ADEA in-vitro N#Cc1ccc(Cl)c(C(=O)O)c1 34247027 OZNRJPYVSBAJLX-UHFFFAOYSA-N 181.578 1.910 30 50 ADEA in-vitro N#CCc1ccc2nc(N)sc2c1 45236121 KAUYEYJEFMZZGK-UHFFFAOYSA-N 189.243 1.945 30 50 ADEA in-vitro N#CCc1ccc(O)c(F)c1 83593215 KDOQDQZZPXJVLY-UHFFFAOYSA-N 151.140 1.597 30 50 ADEA COc1cc(C#N)c(F)cc1N 95835424 PJOVJLSGRCXXOL-UHFFFAOYSA-N 166.155 1.288 30 50 ADEA in-vitro N#Cc1cc(F)c(Cl)nc1N 97756652 QODKXZBCLAJBHK-UHFFFAOYSA-N 171.562 1.328 30 50 ADEA N#Cc1ccc(N)c(F)c1 2516094 RLMBRRQWBTWGMB-UHFFFAOYSA-N 136.129 1.280 30 50 ADEA in-vitro C=CCn1nc(C)c(C(=O)O)c1C 19094239 WCYLMCFEDFIENC-UHFFFAOYSA-N 180.207 1.384 30 50 ADEA in-vitro C#Cc1cc(C(=O)O)cc(C(=O)O)c1 38846508 XKEUZQRIANAGPB-UHFFFAOYSA-N 190.154 1.064 30 50 ADEA CS(=O)(=O)Cc1ccccc1C#N 58239249 ROLLMIFDFXORKC-UHFFFAOYSA-N 195.243 1.103 30 50 ADEA Cc1nsc(C#N)c1[N+](=O)[O-] 143696954 KEDNVXAOZWAIKR-UHFFFAOYSA-N 169.165 1.231 30 50 ADEA C[C@]1(C#N)CCC(=O)C1 159952132 OOGKBJYFGKSSNR-ZETCQYMHSA-N 123.155 1.269 30 50 ADEA CC(C)NC(=O)c1cc(C#N)c[nH]1 306169826 WWVFBJSNEIRGRJ-UHFFFAOYSA-N 177.207 1.025 30 50 ADEA C=CCC(CC=C)C(=O)O 2383167 OKJQSUPURXTNME-UHFFFAOYSA-N 140.182 1.839 30 50 ADEA C#C[C@](C)(O)c1cccc(F)c1 12955514 OUKNBKQFUNTLNT-JTQLQIEISA-N 164.179 1.666 30 50 ADEA C=CCC(F)(F)C(=O)O 19735923 LHOKYUDUAYXFGF-UHFFFAOYSA-N 136.097 1.282 30 50 ADEA in-vitro C[C@@H]1CCCC[C@]1(C#N)NC(N)=O 25720908 BYHYKRSIZARPQI-VXNVDRBHSA-N 181.239 1.127 30 50 ADEA CC1(C)C[C@@H](C#N)C(C)(C)N1[O] 100406537 RQRRZZIMMXPAGX-ZETCQYMHSA-N 167.232 1.735 30 50 ADEA N#Cc1cccc2[nH]c(N)nc12 128081645 OPVANJDUDDBISG-UHFFFAOYSA-N 158.164 1.017 30 50 ADEA C/C(=N\O)C(=O)C1CCCCC1 16137225 GIYZJSLQVOWCAR-JXMROGBWSA-N 169.224 1.986 30 50 ADEA N#CCCOCC1CC1 19870800 ORJJJDKPWWVKSY-UHFFFAOYSA-N 125.171 1.327 30 50 ADEA in-vitro N#CC1(C(F)(F)F)CC1 57218876 VZQMRRQNVCBXHM-UHFFFAOYSA-N 135.088 1.852 30 50 ADEA C#Cc1c(F)cccc1F 58626250 BIFLARAADMSAQE-UHFFFAOYSA-N 138.116 1.946 30 50 ADEA in-vitro C[C@]1(c2ccccc2)CO1 2038915 MRXPNWXSFCODDY-SECBINFHSA-N 134.178 1.932 30 50 ADEA CN(C)[C@H](C#N)c1ccccc1 19795653 PAGHXXKYFBGJEH-SNVBAGLBSA-N 160.220 1.813 30 50 ADEA in-vitro O=C[C@H]1C(=O)Nc2cccc(Cl)c21 100303203 NNSNJTJZIKRBKJ-RXMQYKEDSA-N 195.605 1.575 30 50 ADEA in-vitro Cc1ccccc1[C@@H](C)/C(N)=N\O 227155506 IJEIWWDXZPUDFJ-MRVPVSSYSA-N 178.235 1.845 30 50 ADEA C[N@+]12CCCC[C@H]1[C@H](C#N)CCC2 252537572 LPETYMAKMFRORA-GMXVVIOVSA-N 179.287 1.919 30 50 ADEA Cc1ccc(NC(=O)/C=N/O)c(C)c1 191632 KTGCMUQPJNTITO-IZZDOVSWSA-N 192.218 1.702 30 50 ADEA N#CCCn1cccc1C=O 2577970 SUUQLYBKCBUSAR-UHFFFAOYSA-N 148.165 1.214 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1CC(C=O)C1 15022026 JVQOZRRUGOADSU-UHFFFAOYSA-N 185.223 1.052 30 50 ADEA in-vitro N#Cc1cc(N)cc(Cl)c1 16125147 JRBVDAQXMNYPHC-UHFFFAOYSA-N 152.584 1.794 30 50 ADEA in-vitro C#Cc1cc(C)ccn1 42384114 CHNFBIGZXCEXGH-UHFFFAOYSA-N 117.151 1.371 30 50 ADEA C=CCNC(C)(C)C 52395564 MDFOQCKFSUMLET-UHFFFAOYSA-N 113.204 1.561 30 50 ADEA in-vitro C#C[C@H](C)NC1CCCCC1 63772497 RJUDENKDQFXMGK-VIFPVBQESA-N 151.253 1.930 30 50 ADEA C#CCNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 250655799 NWFJOYDRVIHFOA-DCAQKATOSA-N 191.274 1.562 30 50 ADEA CN(C)C=Cc1cccnc1C#N 1857775485 CBZFVCXKZTYXFZ-UHFFFAOYSA-N 173.219 1.486 30 50 ADEA C=CC[C@@H](C)C(=O)OCC 1850414 BDBGKYIBDXAVMX-SSDOTTSWSA-N 142.198 1.762 30 50 ADEA endogenous,in-man Cc1cccc(/C=N/O)n1 12462967 OIKGFMHISSQNRL-VMPITWQZSA-N 136.154 1.198 30 50 ADEA Cc1[nH]c(=O)c(C#N)c(C)c1Cl 13467735 CEIUMKPKEXHJEN-UHFFFAOYSA-N 182.610 1.517 30 50 ADEA in-vitro N#Cc1cnc(N)c(Br)c1 20246651 CKUQTHSGTPGGFK-UHFFFAOYSA-N 198.023 1.298 30 50 ADEA in-vitro C#Cc1ccc(C#N)cc1OC 66054535 RNXAVSCCJGNNQU-UHFFFAOYSA-N 157.172 1.548 30 50 ADEA in-vitro C=CC[C@H](Cc1ccccc1)C(N)=O 393823 RKJWJARHPAEWOX-LLVKDONJSA-N 189.258 1.907 30 50 ADEA in-vitro C#CC(O)(C1CC1)C1CC1 3122465 OXBOSLIINGKALV-UHFFFAOYSA-N 136.194 1.171 30 50 ADEA C=C[C@H](C)CC(=O)O 5019518 QNPZXLANENFTFK-YFKPBYRVSA-N 114.144 1.283 30 50 ADEA in-vitro C=CCSc1n(C)cc[n+]1C 39082664 BVYCEYUTFZTTHB-UHFFFAOYSA-N 169.273 1.128 30 50 ADEA C#CC(=O)OCc1ccccc1 96125920 KCSLTHXLCZSZLB-UHFFFAOYSA-N 160.172 1.363 30 50 ADEA in-vitro N#Cc1cc(CC(=O)O)ccc1Cl 238691119 WARZDAABAXIDBD-UHFFFAOYSA-N 195.605 1.839 30 50 ADEA in-vitro N#Cc1c[nH]c2sccc2c1=O 39216088 QROBHKWUYLHWHA-UHFFFAOYSA-N 176.200 1.461 30 50 ADEA ON=Cc1ccccc1O 242592361 ORIHZIZPTZTNCU-UHFFFAOYSA-N 137.138 1.200 30 50 ADEA COc1cc(F)c(C#N)cc1N 261132117 LXJPJGWBZVODGI-UHFFFAOYSA-N 166.155 1.288 30 50 ADEA C=CCOCC=C 1683669 ATVJXMYDOSMEPO-UHFFFAOYSA-N 98.145 1.375 30 50 ADEA in-vitro N#Cc1cccc(-n2cccn2)c1 4277345 KLZKYUMVLIQOFX-UHFFFAOYSA-N 169.187 1.744 30 50 ADEA in-vitro N#C[C@H](N)c1c(F)cccc1F 21950352 FZQNEGUURRQULT-ZETCQYMHSA-N 168.146 1.488 30 50 ADEA CC(C)(C)OC(=O)N1CC[C@]2(CO2)C1 33359023 ZFNBSKYWLUKRRV-SNVBAGLBSA-N 199.250 1.396 30 50 ADEA in-vitro CC(C)(C#N)C(=O)N[C@H]1CC[C@@H](F)C1 335793823 JTHWQQPAFVUJGL-SFYZADRCSA-N 198.241 1.543 30 50 ADEA N#Cc1cc(Cl)ccn1 65282 DYEZRXLVZMZHQT-UHFFFAOYSA-N 138.557 1.607 30 50 ADEA in-vitro C=C(C)CC[C@H](O)COCC 3132663 HVFWDJLFVFOHMZ-VIFPVBQESA-N 158.241 1.740 30 50 ADEA COC(=O)/C=C/c1cccc(C#N)c1 12359797 BQJYULBYGRTLPZ-AATRIKPKSA-N 187.198 1.744 30 50 ADEA CC(=O)c1cc(C#N)ccn1 21996648 WISLYNBDMYWHNF-UHFFFAOYSA-N 146.149 1.156 30 50 ADEA O=C1C=C[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 200220443 USCIQHADNYEBHX-AZQAYCESSA-N 146.189 1.564 30 50 ADEA C=CC[N@+]1(C)C[C@@H](C)C(=O)C[C@H]1C 245311400 PBLAJCVHPRXGKV-CKYFFXLPSA-N 182.287 1.616 30 50 ADEA N#CC1(NO)CCCCC1 397572 IJPWQVLCMYLVHW-UHFFFAOYSA-N 140.186 1.192 30 50 ADEA OCC#Cc1cccc(Cl)c1 2525615 JSWQDMZGLWMJEG-UHFFFAOYSA-N 166.607 1.684 30 50 ADEA in-vitro c1ccc(C[C@@H]2CO2)cc1 2545314 JFDMLXYWGLECEY-SECBINFHSA-N 134.178 1.628 30 50 ADEA in-vitro CC1(C)CC(=O)C([N+]#N)=C(O)C1 138038480 DMOYBIUAWCVPLF-UHFFFAOYSA-O 167.188 1.998 30 50 ADEA CC(=NO)c1ccccc1 254348938 JHNRZXQVBKRYKN-UHFFFAOYSA-N 135.166 1.885 30 50 ADEA COC1(OC)CC2(CC(C=O)C2)C1 1772716673 MPVZDFUYUXNEJC-UHFFFAOYSA-N 184.235 1.365 30 50 ADEA N#Cc1ccc(N)cc1Br 343341 OSYGPHDNNWRFJO-UHFFFAOYSA-N 197.035 1.903 30 50 ADEA in-vitro NC(=S)NN=C1CCCCC1 5413245 GYRDZVHNPFBIST-UHFFFAOYSA-N 171.269 1.140 30 50 ADEA biogenic,in-vivo C#Cc1cccc2c1OC(F)(F)O2 95743394 QLFBMXCCYXMPFZ-UHFFFAOYSA-N 182.125 1.989 30 50 ADEA C=C(C)C(=O)OCCC 1665008 NHARPDSAXCBDDR-UHFFFAOYSA-N 128.171 1.516 30 50 ADEA C(=N/Nc1ccccn1)\c1ccccn1 4982592 KYDLWVBNCQERCD-NTEUORMPSA-N 198.229 1.923 30 50 ADEA C=C[C@H](O)C#CC(C)(C)C 12364911 MOWPBNFGGOHZRW-QMMMGPOBSA-N 138.210 1.583 30 50 ADEA in-vitro N#Cc1ccc(Cl)nn1 21299079 YMUOLGNUZURDEW-UHFFFAOYSA-N 139.545 1.002 30 50 ADEA in-vitro N#Cc1ccc2[nH]nc(N)c2c1 39244442 CYYYIVVNEIXBKM-UHFFFAOYSA-N 158.164 1.017 30 50 ADEA C=CCCCCO[C@H](C)C(=O)O 65337430 AJARURYEKUWTFJ-MRVPVSSYSA-N 172.224 1.832 30 50 ADEA in-vitro C=CCn1ccc2cc[nH]c(=O)c21 71289323 WGXYEGSWQDXYHR-UHFFFAOYSA-N 174.203 1.516 30 50 ADEA C#CC(OCC)(OCC)OCC 114710001 MXIIFPFEQROLEO-UHFFFAOYSA-N 172.224 1.383 30 50 ADEA in-vitro SCc1noc2c1CCCC2 725252462 KJLICXPWLWWNHS-UHFFFAOYSA-N 169.249 1.983 30 50 ADEA C=CCNC(=S)N(CC)CC 5649599 QADMBPYDNAHONY-UHFFFAOYSA-N 172.297 1.389 30 50 ADEA C=CCNCc1cccnc1 6855946 XDFBNOXCMYOAPC-UHFFFAOYSA-N 148.209 1.357 30 50 ADEA in-vitro CSC1(C=O)CCC1 216162778 YTPDQYFMZLEAGP-UHFFFAOYSA-N 130.212 1.471 30 50 ADEA in-vitro O=C[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]12 1775956801 XKKCDFGCBUTNRJ-VRGHQRLXSA-N 136.194 1.477 30 50 ADEA CCN(CC)CCS 388480 YBDSNEVSFQMCTL-UHFFFAOYSA-N 133.260 1.258 30 50 ADEA in-vitro ON=C1CCCC1 967469 YGNXYFLJZILPEK-UHFFFAOYSA-N 99.133 1.391 30 50 ADEA in-vitro C=CCOC(=O)/C=C/C(=O)OCC=C 4404455 ZPOLOEWJWXZUSP-AATRIKPKSA-N 196.202 1.001 30 50 ADEA Cc1c(CC#N)cccc1[N+](=O)[O-] 16124414 CFNZYZHZLNOYFQ-UHFFFAOYSA-N 176.175 1.969 30 50 ADEA in-vitro N#Cc1cnc(N2CCCCC2)nc1 29865940 YVRPEQINEJEABK-UHFFFAOYSA-N 188.234 1.339 30 50 ADEA in-vitro Cc1cc(C#N)nc(Cl)n1 32005731 SDYFYBAYSDNFRP-UHFFFAOYSA-N 153.572 1.310 30 50 ADEA in-vitro CC(C)(C#N)NC(=O)OC(C)(C)C 39094441 GIGXCVOTKUOLHM-UHFFFAOYSA-N 184.239 1.813 30 50 ADEA in-vitro CC(=O)OCc1ccc(C#N)cc1 75565200 GNYSLHQZULGATB-UHFFFAOYSA-N 175.187 1.621 30 50 ADEA N#Cc1cccc(N2CCNC2=O)c1 86681082 UXXIHDNWWGDWOT-UHFFFAOYSA-N 187.202 1.088 30 50 ADEA in-vitro O=CC1CC(C(F)(F)F)C1 575441115 AHPTZVMFIUSJTA-UHFFFAOYSA-N 152.115 1.774 30 50 ADEA CCCC#CCCO 2579172 PSWHODJVUOXHKA-UHFFFAOYSA-N 112.172 1.172 30 50 ADEA CC(=O)n1cc(C#N)c2cccnc21 43199405 NPAWPECQIJLNCD-UHFFFAOYSA-N 185.186 1.568 30 50 ADEA in-vitro C#Cc1ncccc1F 95616334 WKCSIVACSVNZLD-UHFFFAOYSA-N 121.114 1.202 30 50 ADEA in-vitro ON=Cc1ccc2c(c1)OCCCO2 252440370 BNTHYTFXHBHPKI-UHFFFAOYSA-N 193.202 1.656 30 50 ADEA C=COC(=O)C(=C)C 1665002 FFYWKOUKJFCBAM-UHFFFAOYSA-N 112.128 1.249 30 50 ADEA in-vitro O=C[C@H]1CC=CCC1 3875686 DCFDVJPDXYGCOK-ZETCQYMHSA-N 110.156 1.542 30 50 ADEA C=C(CO)CC(C)C 44082578 BCCGLFNYAVNCOM-UHFFFAOYSA-N 114.188 1.581 30 50 ADEA Cc1c(Br)cc(C#N)n1C 71372419 ALJTYVWCWBUADZ-UHFFFAOYSA-N 199.051 1.968 30 50 ADEA in-vitro CC[C@H]1COB(c2ccccc2)O1 1857777208 LYOMSYSLUFYTOO-JTQLQIEISA-N 176.024 1.207 30 50 ADEA CP(C)(=O)c1cccnc1C#N 1857786568 SFNZISMPSNOOAL-UHFFFAOYSA-N 180.147 1.201 30 50 ADEA N#Cc1cccc(NC(N)=S)c1 2528128 VNRXRPBDGKIBKS-UHFFFAOYSA-N 177.232 1.214 30 50 ADEA in-vitro C=C(C)[C@@H](O)CC[C@H](O)C(=C)C 3132386 WHADXGQXPFQETJ-UWVGGRQHSA-N 170.252 1.641 30 50 ADEA COC(CC(C)(C)C=O)OC 142560169 FWUKGPHKUHZKGF-UHFFFAOYSA-N 160.213 1.221 30 50 ADEA N#CCc1cc([N+](=O)[O-])c(F)cc1F 263623290 GGNNXNWDAXRDQO-UHFFFAOYSA-N 198.128 1.939 30 50 ADEA N#Cc1ccc(N)c(Br)c1 1437414 POESQIHWIIWNJL-UHFFFAOYSA-N 197.035 1.903 30 50 ADEA in-vitro O=C(NO)c1cccc(Cl)c1 6270359 XZHJUCXKSNAJQP-UHFFFAOYSA-N 171.583 1.459 30 50 ADEA O=CCCc1ccccc1O 38809985 GVJHMXWXZBNGRQ-UHFFFAOYSA-N 150.177 1.524 30 50 ADEA in-vitro C[C@H]1C[C@@H](C)C(O)=CC1=O 95626658 SIUHPTJLGFASDY-RITPCOANSA-N 140.182 1.673 30 50 ADEA CC1(C)CC[C@@H](O)[C@@H](C#N)C1 259707019 VIFFOBJJBZWVET-HTQZYQBOSA-N 153.225 1.697 30 50 ADEA N#Cc1ccc(C(=O)O)c(Cl)c1 1646628 VTROYYKGGOPEPS-UHFFFAOYSA-N 181.578 1.910 30 50 ADEA in-vitro CCCNc1ccc(C#N)nc1 122441284 SGWNRIDUGZWLCG-UHFFFAOYSA-N 161.208 1.775 30 50 ADEA N#CC(=NO)c1ccccc1 250238689 MJCQFBKIFDVTTR-UHFFFAOYSA-N 146.149 1.388 30 50 ADEA SCc1nc2ccccc2[nH]1 127800 XGIDEUICZZXBFQ-UHFFFAOYSA-N 164.233 1.993 30 50 ADEA in-vitro C=C(OC(C)=O)C(F)(F)F 1841348 VOKGSDIHTCTXDS-UHFFFAOYSA-N 154.087 1.626 30 50 ADEA N#CCC1CCOCC1 2541315 IOWDVKYQRLPOLY-UHFFFAOYSA-N 125.171 1.327 30 50 ADEA in-vitro CCOC(=O)[C@@H](C#N)CC 5599206 FCISHUHNFYJJDU-ZCFIWIBFSA-N 141.170 1.099 30 50 ADEA in-vitro C/C(=N\O)c1ccccc1N 14417908 WRMSBMAMUDEZIW-UXBLZVDNSA-N 150.181 1.467 30 50 ADEA N#CCCCCN1CCOCC1 20232259 WTUXHXRBJCBHNP-UHFFFAOYSA-N 168.240 1.012 30 50 ADEA Cc1coc(C#N)c1C(=O)O 43214794 AZSXEMANPJSXAX-UHFFFAOYSA-N 151.121 1.158 30 50 ADEA N#Cc1ccc2c(c1)CNC2 44068853 NHIKDNWKXUBYHV-UHFFFAOYSA-N 144.177 1.161 30 50 ADEA in-vitro CC/C(=N/O)c1ccn(C)n1 1875277775 FGWVZHAXOPNRFM-TWGQIWQCSA-N 153.185 1.008 30 50 ADEA N#CCc1nc(Cl)cc(Cl)n1 1758849 VUULABSLYIJIKR-UHFFFAOYSA-N 188.017 1.849 30 50 ADEA Cn1cccc1C(=O)CC#N 2574905 LJGLZWHJQFTJSS-UHFFFAOYSA-N 148.165 1.121 30 50 ADEA in-vitro COc1ccc(C)cc1C#N 2580673 MYOASWSDRGHGLN-UHFFFAOYSA-N 147.177 1.875 30 50 ADEA in-vitro C#C[C@H](O)CC(C)C 5227368 NTNUBJHPRAMQPC-ZETCQYMHSA-N 112.172 1.027 30 50 ADEA in-vitro C[C@@H]1CCCCN1CCC#N 19487819 SJFHISLGBSSBQE-SECBINFHSA-N 152.241 1.774 30 50 ADEA in-vitro CC(=O)CC(=O)c1cccc(C#N)c1 112043939 KASOIVACSDWJAZ-UHFFFAOYSA-N 187.198 1.720 30 50 ADEA COCCNc1ccc(C#N)nc1 131875787 SCOFHWGLRHJGEB-UHFFFAOYSA-N 177.207 1.012 30 50 ADEA CC(C)(C)C#N 1587676 JAMNHZBIQDNHMM-UHFFFAOYSA-N 83.134 1.556 30 50 ADEA in-vitro C#CCCO[C@@H]1CCCCO1 2031880 ZQZSNKJFOFAJQX-VIFPVBQESA-N 154.209 1.553 30 50 ADEA CCC1(CC)C(=O)C=CNC1=O 3861492 NZASCBIBXNPDMH-UHFFFAOYSA-N 167.208 1.005 30 50 ADEA world COc1ccc(OC)c(/C=N\O)c1 13410789 PJDJPYGFERKCDR-POHAHGRESA-N 181.191 1.512 30 50 ADEA CCOC(=O)[C@H]1C=C[C@@H](/C=N/O)C1 43762808 FZVZFWMBGGUNRT-ZMNORWQDSA-N 183.207 1.202 30 50 ADEA N#Cc1ccc2ncc(Cl)n2c1 44676157 QVSGGRSCUMTHBD-UHFFFAOYSA-N 177.594 1.859 30 50 ADEA C#Cc1cc2c(cc1C=O)OCO2 219425483 YBHOOJWTBANPKV-UHFFFAOYSA-N 174.155 1.209 30 50 ADEA N#C[C@@H]1O[C@@]12CCc1ccccc1C2 307576460 KHAJICWVRRCICD-NWDGAFQWSA-N 185.226 1.836 30 50 ADEA C#CCCCO[C@H]1CCCCO1 1613280 TZRUKFFDSQQSCK-SNVBAGLBSA-N 168.236 1.943 30 50 ADEA CC(=O)/C(=N\O)C(C)C 16323427 KKWRXTVMYYRSMZ-SREVYHEPSA-N 129.159 1.062 30 50 ADEA C#Cc1cccc(OC)n1 39049085 JKYLJFFXJQWGTL-UHFFFAOYSA-N 133.150 1.072 30 50 ADEA in-vitro C[C@]1(C=O)CCCS1 162525130 FLZPPWDYVMPKOX-ZCFIWIBFSA-N 130.212 1.471 30 50 ADEA in-vitro CO[C@@H]1CCC[C@@H]1NC[C@@H](C)C#N 224454746 ZWJVJBYCRMRVLH-LPEHRKFASA-N 182.267 1.303 30 50 ADEA C[C@H](C#N)NC(=O)[C@H]1C[C@H]1C1CC1 306175011 MQLMVAPBFKIFNG-YEPSODPASA-N 178.235 1.061 30 50 ADEA C(=N/n1cnnc1)\c1cccs1 229099 PJAGEXMIPIJTKK-ONNFQVAWSA-N 178.220 1.222 30 50 ADEA C=CCCC[N+](=O)[O-] 2557054 NPFOLTHIKZSVPQ-UHFFFAOYSA-N 115.132 1.229 30 50 ADEA N#Cc1cnccc1Cl 14628929 QBKPXDUZFDINDV-UHFFFAOYSA-N 138.557 1.607 30 50 ADEA in-vitro CC1(C)[C@]2(C=O)CC[C@@]1(C)C(=O)O2 71786617 CDVYPTYIGPUXAR-VHSXEESVSA-N 182.219 1.307 30 50 ADEA C[Si](C)(C)C#CCC(=O)O 196471170 HUTYLAQQTJJJTA-UHFFFAOYSA-N 156.257 1.342 30 50 ADEA in-vitro O=C1C=C/C(=N\O)C2=C1CCCC2 306520832 KGYZZLKTJTUEES-PKNBQFBNSA-N 177.203 1.826 30 50 ADEA COc1cc(C#N)ccc1O 157411 QJRWLNLUIAJTAD-UHFFFAOYSA-N 149.149 1.272 30 50 ADEA in-vitro C[C@@H]1OCC[C@H]1S 4262495 DBPHPBLAKVZXOY-CRCLSJGQSA-N 118.201 1.094 30 50 ADEA endogenous,in-man C[C@H](O)c1ccccc1C#N 39069728 QUUYOBOUUVMQCH-ZETCQYMHSA-N 147.177 1.612 30 50 ADEA C#Cc1cc(C#C)cc(C#C)c1 59447737 ZDRMMTYSQSIGRY-UHFFFAOYSA-N 150.180 1.631 30 50 ADEA in-vitro N#Cc1ccc(Cl)cc1O 95147723 SMUWKRUWTDAYKS-UHFFFAOYSA-N 153.568 1.917 30 50 ADEA in-vitro C[C@@H](C=O)C(=O)c1ccc(F)cc1 235080464 HUFPRUHSFCEWAY-ZETCQYMHSA-N 180.178 1.843 30 50 ADEA CNc1snc(Cl)c1C#N 238362154 HYYWNQGVDWZZNJ-UHFFFAOYSA-N 173.628 1.710 30 50 ADEA N#CC1(Cn2ccnc2[N+](=O)[O-])CC1 702657663 BLOGEJRDSFDULX-UHFFFAOYSA-N 192.178 1.095 30 50 ADEA O=C1C=CC(=O)c2c(O)cccc21 526257 KQPYUDDGWXQXHS-UHFFFAOYSA-N 174.155 1.327 30 50 ADEA endogenous,investigational CC(C)(C)OC(=O)N1CC(C#N)C1 12359520 WEFREESWPHICPL-UHFFFAOYSA-N 182.223 1.377 30 50 ADEA in-vitro N#Cc1ccnc(N2CCCC2)c1 19230106 POKSKCURNRHWPZ-UHFFFAOYSA-N 173.219 1.553 30 50 ADEA in-vitro C=C(Cl)CNCCCOC 95917818 XSLCEBRUWNOXLG-UHFFFAOYSA-N 163.648 1.365 30 50 ADEA N#CCc1ccccc1C(=O)O 1301233 AGXBHBJDSLZGAP-UHFFFAOYSA-N 161.160 1.451 30 50 ADEA in-vitro CC(=O)Oc1ccc(/C=N/O)cc1 2529961 BXKDNDSRVBFTNU-UXBLZVDNSA-N 179.175 1.420 30 50 ADEA N#Cc1cc([N+](=O)[O-])c(N)cc1F 38810387 XAHREBHCCFVAHU-UHFFFAOYSA-N 181.126 1.188 30 50 ADEA in-vitro CC[C@H](CC#N)NC(=O)[C@@]1(C)C[C@@H]1F 399328581 LRPHEBRIZPMETH-WEDXCCLWSA-N 198.241 1.543 30 50 ADEA CNCCOc1ccccc1C#N 20524927 VGIGDXMPHKGACG-UHFFFAOYSA-N 176.219 1.156 30 50 ADEA in-vitro N#Cc1ccn2ncnc(Cl)c12 66347425 ZCOFQVBGPXFRSE-UHFFFAOYSA-N 178.582 1.254 30 50 ADEA CC(=O)/C=C/c1ccc(C)cn1 88135431 PMWPKZKKSLTHPE-GQCTYLIASA-N 161.204 1.992 30 50 ADEA C=C[C@@H]1CCN(C(=O)COC(C)C)C1 1857703861 ZTXYSLNOSDIAKF-SNVBAGLBSA-N 197.278 1.446 30 50 ADEA C=CCn1nc(C)cc1C 399154 NXAGTQRRYZTDKV-UHFFFAOYSA-N 136.198 1.686 30 50 ADEA in-vitro N/N=C(\S)NC1CCCCC1 13683791 LVEUHPMMNLURRJ-UHFFFAOYSA-N 173.285 1.068 30 50 ADEA Cn1cc2cccc(C#N)c2n1 36533294 PFBJGTOYNQTJGT-UHFFFAOYSA-N 157.176 1.445 30 50 ADEA in-vitro N#Cc1csc(Cl)n1 39134470 FCILLILKWVXPDW-UHFFFAOYSA-N 144.586 1.668 30 50 ADEA CNC=C1C(=O)CC(C)(C)CC1=O 100361505 JOJWKPRUWSCPKP-UHFFFAOYSA-N 181.235 1.048 30 50 ADEA C=CCN1CCSC1=N 3865387 FJMQGFUYSRWBAY-UHFFFAOYSA-N 142.227 1.156 30 50 ADEA CC(C)(C#N)c1nccnc1Cl 307395739 NURCZBDHXSIRBK-UHFFFAOYSA-N 181.626 1.931 30 50 ADEA COc1ccccc1OC[C@H]1CO1 1703517 RJNVSQLNEALZLC-MRVPVSSYSA-N 180.203 1.473 30 50 ADEA in-vitro Cc1ccccc1OC[C@H]1CO1 1718403 KFUSXMDYOPXKKT-SECBINFHSA-N 164.204 1.773 30 50 ADEA C[C@]1([C@@H]2CC[C@@]3(C)O[C@@H]3C2)CO1 100242815 RBHIUNHSNSQJNG-ZYUZMQFOSA-N 168.236 1.733 30 50 ADEA C=CCC1(N)CC1 141780492 NQOWTWQEWYVXFY-UHFFFAOYSA-N 97.161 1.054 30 50 ADEA C[C@@]1(C#CC(=O)O)CC1(Cl)Cl 77084 UTBZSIVDVZZJAF-ZCFIWIBFSA-N 193.029 1.658 30 50 ADEA COc1cccc(C#N)c1 406938 KLXSUMLEPNAZFK-UHFFFAOYSA-N 133.150 1.567 30 50 ADEA N#CCOc1c(F)cccc1F 15442721 NHIZAYZZXMIFLW-UHFFFAOYSA-N 169.130 1.867 30 50 ADEA N#Cc1cnc2ccccc2n1 32192324 IVYZWJPQNNZOHV-UHFFFAOYSA-N 155.160 1.501 30 50 ADEA in-vitro N#Cc1ccc(N2CCOCC2)cc1 173370 ZSCUWVQXQDCSRV-UHFFFAOYSA-N 188.230 1.395 30 50 ADEA in-vitro CCC#CC1(O)CCCC1 2390300 MUYNZFHFJRJANX-UHFFFAOYSA-N 138.210 1.705 30 50 ADEA C[C@@H](CC#N)N1CCCC1 40457284 HTKXJNYGQWPZBP-QMMMGPOBSA-N 138.214 1.384 30 50 ADEA N#CC[C@H](O)C(Cl)(Cl)Cl 44126112 WGKCVEVAIISCRN-VKHMYHEASA-N 188.441 1.631 30 50 ADEA C=C1[C@H]2CC[C@@]3(C)[C@H]1[C@H]3C2=O 216557543 SADYPMZSPVKWJI-ODXREFDESA-N 148.205 1.788 30 50 ADEA CC(C)(C#N)c1ncccc1[N+](=O)[O-] 259212944 AEZKMQYHUVLBSQ-UHFFFAOYSA-N 191.190 1.791 30 50 ADEA C[C@H]1[C@@](C)(C=O)[C@]1(F)Cl 307265685 BGQNYUNPURGDDX-JKUQZMGJSA-N 150.580 1.746 30 50 ADEA CC#CC(=O)N[C@H](C)c1ncc(C)o1 801184917 INUNLHJTOAOEOL-MRVPVSSYSA-N 192.218 1.184 30 50 ADEA C#Cc1cccc(O)c1 2149788 AODMJIOEGCBUQL-UHFFFAOYSA-N 118.135 1.374 30 50 ADEA in-vitro N#Cc1ccc(C(=O)O)cc1F 2243228 ZWKNDLMYSLLMRF-UHFFFAOYSA-N 165.123 1.396 30 50 ADEA in-vitro C=C(C)C(=O)OC[C@@H]1CC[C@@H]2O[C@H]2C1 255973151 FYYIUODUDSPAJQ-UTLUCORTSA-N 196.246 1.673 30 50 ADEA CC#CC(=O)Nc1ccccn1 307561309 YQBUFRWZNWZGEO-UHFFFAOYSA-N 160.176 1.043 30 50 ADEA N#CCCN(CCO)c1ccccc1 1688228 WZJJWQVBLSPALW-UHFFFAOYSA-N 190.246 1.399 30 50 ADEA in-vitro C=C(C(=O)O)C(F)(F)F 2584328 VLSRKCIBHNJFHA-UHFFFAOYSA-N 140.060 1.190 30 50 ADEA in-vitro CCO[C@H](C)O[C@@H](C#N)CC 3132425 ZTRNLMFWGZGTCI-JGVFFNPUSA-N 157.213 1.688 30 50 ADEA Cc1cc([N+](=O)[O-])cc(/C=N/O)c1O 216770685 INYDYYWNTIOENO-RUDMXATFSA-N 196.162 1.417 30 50 ADEA C=CCNc1ccccc1C(=O)O 1799527 UCVSLLVVIUMRHK-UHFFFAOYSA-N 177.203 1.983 30 50 ADEA in-vitro CC(C)(C)C(C#N)C#N 2556778 TUJPHMQZSDKRSL-UHFFFAOYSA-N 122.171 1.696 30 50 ADEA in-vitro CC(C)Oc1ccc(C#N)cn1 19430934 JOGPZXCZAZFDHV-UHFFFAOYSA-N 162.192 1.740 30 50 ADEA in-vitro Cc1cc(Cl)nc(N)c1C#N 32600748 NWBGQBHPVHVALZ-UHFFFAOYSA-N 167.599 1.497 30 50 ADEA in-vitro CC(O)=C1C(=O)CC(C)(C)CC1=O 100008709 INFBGIBBJNAITK-UHFFFAOYSA-N 182.219 1.777 30 50 ADEA in-vitro C1=C[C@H]2O[C@@H]2CC1 100210803 ILSLNOWZSKKNJQ-PHDIDXHHSA-N 96.129 1.104 30 50 ADEA CC1(C)[C@H]2C[C@](C)(NO)/C(=N/O)C[C@H]21 135898074 PQTBPHBYWMYLHI-QEPCHTQZSA-N 198.266 1.620 30 50 ADEA N#Cc1c(N)ccc(F)c1Cl 575719970 BUFOSLPPNMDVSK-UHFFFAOYSA-N 170.574 1.933 30 50 ADEA N#Cc1cccc(N2CCOCC2)c1 3880913 OQRDPCPTEDSJHU-UHFFFAOYSA-N 188.230 1.395 30 50 ADEA in-vitro CCCn1ncc(C#N)c1C 19092920 GDKFXUIDXJBRGN-UHFFFAOYSA-N 149.197 1.473 30 50 ADEA in-vitro O=CC1CCC2(CC1)OCCO2 34016852 HFBULKBCEFQYCJ-UHFFFAOYSA-N 170.208 1.119 30 50 ADEA in-vitro N#Cc1cncc2cc[nH]c12 89220888 DLMJGXWYWCFTAW-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro N#Cc1cncc(Br)c1N 95929791 SJJRLZADCIZUCS-UHFFFAOYSA-N 198.023 1.298 30 50 ADEA in-vitro N#Cc1c[nH]c2cnccc12 100016362 YGBVNOWBCXLIHY-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro COC(=O)c1nc(C#N)ccc1C 238343258 WSSXMHWFUBRWDR-UHFFFAOYSA-N 176.175 1.048 30 50 ADEA CCOC(=O)C1(C#N)CCC1 1711185 VPAQDMAYKQBDLT-UHFFFAOYSA-N 153.181 1.243 30 50 ADEA in-vitro C=CCCC(C)=O 1867148 RNDVGJZUHCKENF-UHFFFAOYSA-N 98.145 1.542 30 50 ADEA in-vitro COc1ccc(OCC#N)c(C=O)c1 2576486 ALXDZWOFWIALGS-UHFFFAOYSA-N 191.186 1.410 30 50 ADEA in-vitro N#Cc1cccnc1NC1CC1 19476584 NQVWMXLKPISDFN-UHFFFAOYSA-N 159.192 1.528 30 50 ADEA in-vitro C#CCN[C@@H](C)Cc1cccc(F)c1 162230819 HTVHCYKHCPBVPN-JTQLQIEISA-N 191.249 1.980 30 50 ADEA CC(=O)O[C@@H](C#N)c1ccccc1 395616 MUXDFYRMYMEGCM-JTQLQIEISA-N 175.187 1.814 30 50 ADEA in-vitro N#Cc1ccc(F)c(F)c1O 2586044 ZQTPRXJPZPHNAJ-UHFFFAOYSA-N 155.103 1.542 30 50 ADEA in-vitro CN[C@@H](C#N)c1ccco1 19984408 ARUNZPMWTFUJRU-LURJTMIESA-N 136.154 1.064 30 50 ADEA in-vitro N#CC1CCC2(CC1)OCCO2 32627957 WZWQNWWFCHNJON-UHFFFAOYSA-N 167.208 1.443 30 50 ADEA in-vitro CCCCCCCCOC(=O)CN 85811148 CTUONRTZCUHXSD-UHFFFAOYSA-N 187.283 1.849 30 50 ADEA c1ccc(B2Oc3ccccc3O2)cc1 195769854 NDSRMXNIVBRWFG-UHFFFAOYSA-N 196.014 1.853 30 50 ADEA in-vitro C=C[C@@]1(O)C[C@@]2(C)CC[C@H]1C(=O)C2 257357347 NOKXRMNZKTVGOU-INTQDDNPSA-N 180.247 1.683 30 50 ADEA C#CCN[C@](C)(C(=N)O)C(C)C 328589102 RPKNVHJLFNSZPF-VIFPVBQESA-N 168.240 1.159 30 50 ADEA N#Cc1cc(F)cc([N+](=O)[O-])c1 2559542 GPVDTRGEVKDJOI-UHFFFAOYSA-N 166.111 1.606 30 50 ADEA in-vitro C#Cc1ccc(F)c([N+](=O)[O-])c1 36533580 NBVVOAKCJRYIAV-UHFFFAOYSA-N 165.123 1.715 30 50 ADEA N#Cc1cc(N)c(N)cc1Cl 115765038 UWSZKJXTQGXNCK-UHFFFAOYSA-N 167.599 1.376 30 50 ADEA C[C@@H]1CCN(CCC#N)CC1(F)F 306390957 ZMALTMRWKBAAOK-MRVPVSSYSA-N 188.221 1.877 30 50 ADEA C#Cc1ccc(OC)cc1 984394 KBIAVTUACPKPFJ-UHFFFAOYSA-N 132.162 1.677 30 50 ADEA in-vitro N#CCCN1CCCCC1 2032759 YZICFVIUVMCCOC-UHFFFAOYSA-N 138.214 1.386 30 50 ADEA in-vitro CCCCCCCS(=O)(=O)O 2567966 AKRQHOWXVSDJEF-UHFFFAOYSA-N 180.269 1.845 30 50 ADEA in-vitro N/C(=N\Cl)C(Cl)(Cl)Cl 4582769 KUECWKYCHVOFEE-UHFFFAOYSA-N 195.864 1.868 30 50 ADEA N#Cc1ncccc1N1CCCCC1 12370222 IUXFRKMLWJPBRT-UHFFFAOYSA-N 187.246 1.944 30 50 ADEA in-vitro C#CC(C)(C)NC(=O)OC(C)(C)C 39094445 RXPXPDDPWDNBGV-UHFFFAOYSA-N 183.251 1.923 30 50 ADEA CC1(C)C[C@]1(C)C=O 116141872 OSHUPHCLTIQGFJ-SSDOTTSWSA-N 112.172 1.622 30 50 ADEA CC(=O)n1nc(C#N)c2ccc(C)cc21 251095779 AUUUEICCTRRBNR-UHFFFAOYSA-N 199.213 1.877 30 50 ADEA N#Cc1ccc([N+](=O)[O-])cc1 1680884 NKJIFDNZPGLLSH-UHFFFAOYSA-N 148.121 1.466 30 50 ADEA in-vitro C#Cc1ccccc1C#N 15022009 LZSDQLUEGYXDCW-UHFFFAOYSA-N 127.146 1.540 30 50 ADEA in-vitro O=C[C@@]12CCCC[C@H]1CCC(=O)O2 43762826 KURDGKUKKYHGNC-WPRPVWTQSA-N 182.219 1.451 30 50 ADEA Cc1ccc(Cl)nc1C#N 45329558 GRLXSZKHRDKVTE-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA in-vitro C/C(=N\O)c1ccc2c(c1)CCO2 100216428 RAEPYEDOZKENTI-YRNVUSSQSA-N 177.203 1.820 30 50 ADEA N#Cc1ccncc1C(F)(F)F 140306981 XDFMPLZEHJZSPJ-UHFFFAOYSA-N 172.109 1.972 30 50 ADEA CCO/C(=N\C(C)C)NC(C)C 143582158 AUCYHQMYJIEKBO-UHFFFAOYSA-N 172.272 1.785 30 50 ADEA in-vitro CC/C=C(/C(C)=O)C(=O)OC 4566082 RFGCUQWNEBMAEC-ALCCZGGFSA-N 156.181 1.085 30 50 ADEA C=C(C)C(=O)OCCNC(C)(C)C 4582333 BEWCNXNIQCLWHP-UHFFFAOYSA-N 185.267 1.494 30 50 ADEA N#CCc1ccnc(Br)c1 35569992 PBNYXTKBDQXJFM-UHFFFAOYSA-N 197.035 1.910 30 50 ADEA in-vitro N#CCCCO[C@@H]1CCCCO1 59555867 KCKWYRDLRJEQDV-SECBINFHSA-N 169.224 1.833 30 50 ADEA C#Cc1nc(C)cs1 98179565 GXICJSRJEHQZMJ-UHFFFAOYSA-N 123.180 1.433 30 50 ADEA C[C@]1(C=O)COc2ccccc21 143660618 NNJBTIIOAFIUKT-JTQLQIEISA-N 162.188 1.536 30 50 ADEA N#CCOc1ccc(C=O)cc1 2597445 RHOUEVUVWQOUMH-UHFFFAOYSA-N 161.160 1.401 30 50 ADEA in-vitro O=C[C@@H]1CC=CCC1 3875685 DCFDVJPDXYGCOK-SSDOTTSWSA-N 110.156 1.542 30 50 ADEA N#Cc1ccc2n[nH]c(C(=O)O)c2c1 14984577 QRFXWXSZQDFFJF-UHFFFAOYSA-N 187.158 1.133 30 50 ADEA in-vitro CC(C)n1nnc2cc(C#N)ccc21 20159619 HDWQPSYFWYMOAQ-UHFFFAOYSA-N 186.218 1.884 30 50 ADEA in-vitro C=C(C)C[C@H](O)/C=C/C 2166490 MDTLRZIDFDKYHS-WTSVBCDHSA-N 126.199 1.890 30 50 ADEA N#Cc1cccc([N+](=O)[O-])c1O 2559908 ZUOCMGGILLTISV-UHFFFAOYSA-N 164.120 1.172 30 50 ADEA in-vitro CC1=CC(=O)CC(C)(C)C1=O 3881445 AYJXHIDNNLJQDT-UHFFFAOYSA-N 152.193 1.501 30 50 ADEA endogenous,in-man N#CCc1cncc(F)c1 44368728 OCVAQFOGIUNAIY-UHFFFAOYSA-N 136.129 1.287 30 50 ADEA in-vitro N#Cc1nc2ccc(O)cc2s1 2565191 SQAVNBZDECKYOT-UHFFFAOYSA-N 176.200 1.874 30 50 ADEA in-vitro COC[C@H]1O[C@H]1C#CC(C)(C)C 22015089 KLAQTVLFWNVZIT-DTWKUNHWSA-N 168.236 1.450 30 50 ADEA C=CCn1nc(C)cc1C(=O)O 39058510 HLMMLSCUQFNMDV-UHFFFAOYSA-N 166.180 1.076 30 50 ADEA CC[C@@H]1/C(=N/N)CC[C@@H]1C 43762286 DBMDHJSIHZPDHX-LZRURBHXSA-N 140.230 1.757 30 50 ADEA CC(C)(C)OC(=O)N1CC[C@@H]1CC=O 220142061 SLHBZJLUKNJYSK-MRVPVSSYSA-N 199.250 1.585 30 50 ADEA N#CCCCCN=C1NCCCCN1 521396959 UGHRZRFZJVEAPF-UHFFFAOYSA-N 194.282 1.009 30 50 ADEA C#CC[n+]1ccn2c(C)ccc2c1C 270653 ZFDBYBQTPSOJDK-UHFFFAOYSA-N 185.250 1.477 30 50 ADEA C#CCCC#C 1845906 YFIBSNDOVCWPBL-UHFFFAOYSA-N 78.114 1.033 30 50 ADEA in-vitro C=CC1CCNCC1 5852172 IDPBFZZIXIICIH-UHFFFAOYSA-N 111.188 1.172 30 50 ADEA in-vitro CC(=O)/C(=N\O)c1ccccc1 17289024 YQHWURFNAULYNW-MDZDMXLPSA-N 163.176 1.454 30 50 ADEA N#C[C@@H](Cc1ccc(O)cc1)C(=O)O 19730265 LGFZBEPKZGLLAC-MRVPVSSYSA-N 191.186 1.159 30 50 ADEA in-vitro Cc1c(C#N)c(C(C)C)cc[n+]1[O-] 72447000 WTPIMAJUXKAPDN-UHFFFAOYSA-N 176.219 1.624 30 50 ADEA C1C[C@H]2C[C@H]1[C@]13O[C@@H]1C1(CC1)[C@H]1O[C@@]213 257357423 NYELFMWQMLIHSR-BRXLKGCQSA-N 190.242 1.485 30 50 ADEA CC(=O)CCCC#N 2539383 AEVMBQIIZGKQRB-UHFFFAOYSA-N 111.144 1.269 30 50 ADEA in-vitro CC1(CCCC=O)OCCO1 43502269 BNGRNGPVTCXKPI-UHFFFAOYSA-N 158.197 1.119 30 50 ADEA O=[N+]([O-])c1ccccc1/C=N/O 100019344 IHMGDCCTWRRUDX-VMPITWQZSA-N 166.136 1.403 30 50 ADEA in-vitro CCc1ccc(N)cc1C#N 238279795 TZXREUONMLDCFV-UHFFFAOYSA-N 146.193 1.703 30 50 ADEA O=C[C@]12C[C@H]1CCC2(F)F 1857780749 KRJURXWMDFKBRH-PHDIDXHHSA-N 146.136 1.621 30 50 ADEA Cc1ccc(-n2ncc(C#N)c2N)cc1 93115 MJQOLPWOOIMZDA-UHFFFAOYSA-N 198.229 1.635 30 50 ADEA in-vitro N/C(=N\O)C1CCCCC1 15446195 BJIYJPYMLUBLJP-UHFFFAOYSA-N 142.202 1.313 30 50 ADEA in-vitro N#Cc1ccc(C(F)(F)F)nc1O 16159652 DSSUGBUBVKFSPP-UHFFFAOYSA-N 188.108 1.678 30 50 ADEA in-vitro N#CC1(c2ccc(N)cc2)CC1 34164078 JTMAWZMLYUMWKL-UHFFFAOYSA-N 158.204 1.824 30 50 ADEA in-vitro O=CCc1cccc(F)c1F 43875608 BICAEWXRAVHTHG-UHFFFAOYSA-N 156.131 1.706 30 50 ADEA N#Cc1ccccc1OCCCN 50888577 QQVAZWABKCUECQ-UHFFFAOYSA-N 176.219 1.286 30 50 ADEA in-vitro COC(=O)c1ccc(C#N)c(C)c1 63772420 LIXWSMOADOOTOR-UHFFFAOYSA-N 175.187 1.653 30 50 ADEA in-vitro CC#CCNC(=O)c1ccco1 159729621 LXDWPZVXIZDEAD-UHFFFAOYSA-N 163.176 1.033 30 50 ADEA in-vitro C=C/C(O)=N/[C@@H](CC(=N)O)C1CC1 328599793 UFNQANLUNHLNKE-ZETCQYMHSA-N 182.223 1.833 30 50 ADEA N#Cc1cc(N2CCC3(CC3)C2)ccn1 400463447 TVMDWAFWGPKGEU-UHFFFAOYSA-N 199.257 1.944 30 50 ADEA C#Cc1ncc(Br)cn1 32911350 ZHOLVGVOMDUCDY-UHFFFAOYSA-N 183.008 1.220 30 50 ADEA in-vitro Cc1cc(O)cc(C#N)c1 81990580 OATUMQZBLZQKBX-UHFFFAOYSA-N 133.150 1.572 30 50 ADEA in-vitro CC(=O)Nc1cc(C#N)cnc1C 169748250 UZDRNZWIJYQWBB-UHFFFAOYSA-N 175.191 1.220 30 50 ADEA C1=C[C@@H]2[C@@H]3[C@H]1C=C[C@H]3[C@H]1O[C@@H]21 257346542 PJERZLSMZRIHRP-DHRMIASJSA-N 146.189 1.372 30 50 ADEA CO[C@H](Cn1cc(C#N)cn1)C1CC1 400111732 GDAHRDKRYJZXII-SNVBAGLBSA-N 191.234 1.180 30 50 ADEA O=CC1CCCC1 1758775 VELDYOPRLMJFIK-UHFFFAOYSA-N 98.145 1.376 30 50 ADEA N#Cc1c[nH]c2ccncc12 24429324 CPPNWRGCFHESRE-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro Cc1cc(F)c([N+](=O)[O-])cc1C#N 72482163 MCWKESZUGXPBHI-UHFFFAOYSA-N 180.138 1.914 30 50 ADEA CC(C)=NNc1cc(C(=O)O)ccn1 98086064 LFMMLZUHQYAYHI-UHFFFAOYSA-N 193.206 1.588 30 50 ADEA C[C@@H](NO)/C(=N/O)c1cccs1 100314646 YRMIAEIJPCKYMA-MQMLQLMOSA-N 186.236 1.294 30 50 ADEA CC1(CC=O)CCOCC1 687827984 VMQDHALQCPVJEM-UHFFFAOYSA-N 142.198 1.392 30 50 ADEA N#Cc1cc(Cl)ccc1N 388439 QYRDWARBHMCOAG-UHFFFAOYSA-N 152.584 1.794 30 50 ADEA in-vitro C=C[C@H](O)CC(=O)OC(C)(C)C 14502543 OBFPCKWYDQCBHO-ZETCQYMHSA-N 172.224 1.265 30 50 ADEA in-vitro C#Cc1cccc2nccn12 72265830 VNHBYKHXBCYPBJ-UHFFFAOYSA-N 142.161 1.316 30 50 ADEA in-vitro N#Cc1ccc(F)c(F)c1N 82164582 JWKVPHWFIGYGRI-UHFFFAOYSA-N 154.119 1.419 30 50 ADEA in-vitro C[C@@H]1COCC[C@H]1C#N 166868752 KNGCBCDISSWKHZ-RQJHMYQMSA-N 125.171 1.183 30 50 ADEA in-vitro C1=CC[C@H]2O[C@H]2C[C@H]2O[C@H]2C1 254546013 PNZQGPVRPNZJNS-OJOKCITNSA-N 152.193 1.261 30 50 ADEA N#CCC1(C(=O)O)CCC1 258518813 LZDGRSPFCNYUQU-UHFFFAOYSA-N 139.154 1.155 30 50 ADEA C=CCN(C)c1ncc([N+](=O)[O-])s1 308483719 OEGJLIXHPCOFKD-UHFFFAOYSA-N 199.235 1.674 30 50 ADEA CCOC=C(C(C)=O)C(=O)OCC 1857524333 FNASCUBBFNCFQO-UHFFFAOYSA-N 186.207 1.059 30 50 ADEA C=CC[C@@H](Cc1ccccc1)C(N)=O 393822 RKJWJARHPAEWOX-NSHDSACASA-N 189.258 1.907 30 50 ADEA in-vitro CCOC(=O)C#CC(F)(F)F 2557024 SFDRHPQGYUYYNX-UHFFFAOYSA-N 166.098 1.115 30 50 ADEA in-vitro N#CCc1ncccc1Cl 44369722 FODCUAKINBTVMR-UHFFFAOYSA-N 152.584 1.801 30 50 ADEA in-vitro N#Cc1cccc(C=O)c1C#N 141995355 ZIMDAKBCOAZMNT-UHFFFAOYSA-N 156.144 1.242 30 50 ADEA in-vitro C[C@]1(Br)C[C@H]1C=O 238453358 BDOOUUOWYSFVTA-WHFBIAKZSA-N 163.014 1.359 30 50 ADEA in-vitro O/N=C1/CCCCC[C@@H]1NO 17248945 KLLYZCXVMQVVFP-XFIBDXMASA-N 158.201 1.128 30 50 ADEA N#Cc1cc(O)ccc1[N+](=O)[O-] 19075455 IVDZYHBBWXCWGN-UHFFFAOYSA-N 164.120 1.172 30 50 ADEA in-vitro SC1CCOCC1 36306301 HDEOKHIQTDMWTQ-UHFFFAOYSA-N 118.201 1.095 30 50 ADEA in-vitro N#Cc1c(F)cncc1F 40566662 QZUIHNOMVCGTEY-UHFFFAOYSA-N 140.092 1.231 30 50 ADEA in-vitro N#Cc1ccncc1-n1cccn1 135617298 BWDQRIBIXNOLKO-UHFFFAOYSA-N 170.175 1.139 30 50 ADEA COc1cc(C#N)cc(C)n1 161382846 HYVSZYVNYFXCTG-UHFFFAOYSA-N 148.165 1.270 30 50 ADEA in-vitro N#C[C@H]1NCCOc2ccccc21 218775340 GRIGDJOODLGTIS-SECBINFHSA-N 174.203 1.233 30 50 ADEA Cc1cc(C#N)cc(F)c1N 221033701 NMIMWMUYANKVIW-UHFFFAOYSA-N 150.156 1.588 30 50 ADEA Cc1cc2cnc(C#N)nc2[nH]1 238514565 WHGBOURSIDYYMP-UHFFFAOYSA-N 158.164 1.138 30 50 ADEA CC(C)(O)C#C[C@@H](O)c1cccs1 77094 GLKXYCGSGUUJPS-MRVPVSSYSA-N 196.271 1.556 30 50 ADEA CN(C)C1=CC(=O)CC(C)(C)C1 4556061 XHNTVKASLQLNFM-UHFFFAOYSA-N 167.252 1.821 30 50 ADEA CCOC=C1C(=O)CC(C)(C)CC1=O 230796618 BJXVCIQYRGDCLI-UHFFFAOYSA-N 196.246 1.865 30 50 ADEA Cc1ccc(C#N)c([N+](=O)[O-])c1 167229 QGBSLPHQCUIZKK-UHFFFAOYSA-N 162.148 1.775 30 50 ADEA in-vitro COC1=CC(=O)c2ccccc2C1=O 2566243 OBGBGHKYJAOXRR-UHFFFAOYSA-N 188.182 1.596 30 50 ADEA biogenic,in-vivo C[S+](C)c1ccc(O)cc1 4804497 QAEDNLDMOUKNMI-UHFFFAOYSA-O 155.242 1.629 30 50 ADEA C=CCn1c(S)nnc1C(C)C 5977385 XHQBOBWLBDYQDW-UHFFFAOYSA-N 183.280 1.876 30 50 ADEA in-vitro O=[N+]([O-])c1cccc(/C=N/O)c1 18173464 GQMMRLBWXCGBEV-VMPITWQZSA-N 166.136 1.403 30 50 ADEA in-vitro N#Cc1ccc2c(C(=O)O)c[nH]c2c1 26894682 QBYXDZPCHOTIDJ-UHFFFAOYSA-N 186.170 1.738 30 50 ADEA in-vitro N#Cc1ccc([N+](=O)[O-])c(C=O)c1 39432010 KVFQELNRGJIUKT-UHFFFAOYSA-N 176.131 1.279 30 50 ADEA in-vitro CC1(C)COB(c2ccccc2)OC1 169743638 FQMSNYZDFMWLGC-UHFFFAOYSA-N 190.051 1.455 30 50 ADEA in-vitro C=CC(C)(C)Nc1ccnc(C#N)n1 897533505 QTEUSXNCFSJUCM-UHFFFAOYSA-N 188.234 1.725 30 50 ADEA O=C1C2=CNCC[C@@H]2Cc2ccccc21 40932 YZDLKKUVASITGD-SNVBAGLBSA-N 199.253 1.919 30 50 ADEA COc1ccccc1C#N 407057 FSTPMFASNVISBU-UHFFFAOYSA-N 133.150 1.567 30 50 ADEA in-vitro C=CCOC(=O)C(F)(F)Cl 16159461 RVOSMQFOBYVXQI-UHFFFAOYSA-N 170.542 1.547 30 50 ADEA in-vitro Cc1cccc(C#N)n1 335261 CMADFEQMYFNYCF-UHFFFAOYSA-N 118.139 1.262 30 50 ADEA in-vitro CC(C)S 897493 KJRCEJOSASVSRA-UHFFFAOYSA-N 76.164 1.325 30 50 ADEA endogenous,in-man COc1cc(Cl)ncc1C#N 71289188 QGEATODEGYRNCA-UHFFFAOYSA-N 168.583 1.615 30 50 ADEA in-vitro CC(C)[C@@H]1CC(=O)C=C(N)C1 167273264 KHPFMSNFDYZATO-ZETCQYMHSA-N 153.225 1.464 30 50 ADEA C[Si](C)(C)C#Cc1c[nH]cn1 169984801 WMQAMDJZVHRXLE-UHFFFAOYSA-N 164.284 1.639 30 50 ADEA N#Cc1nc(Br)ccc1N 219941872 DHCAVCFMNVWXMV-UHFFFAOYSA-N 198.023 1.298 30 50 ADEA C=CCOC(=O)C(F)(F)F 1577260 XIVPVSIDXBTZLM-UHFFFAOYSA-N 154.087 1.278 30 50 ADEA in-vitro C=CCNC(=O)OC(C)(C)C 2556976 AWARHXCROCWEAK-UHFFFAOYSA-N 157.213 1.697 30 50 ADEA biogenic,in-vitro N#Cc1cccc([C@H](N)CC(=O)O)c1 2597551 RRUDIPCLABXNDE-SECBINFHSA-N 190.202 1.033 30 50 ADEA in-vitro CN(C)CC#C[C@H](O)[C@@H]1CC=CCC1 4844568 LQOFAMKWWQUNHA-NEPJUHHUSA-N 193.290 1.269 30 50 ADEA C#Cc1cccc(CN)c1 39048970 FUICKQFQXRUYEN-UHFFFAOYSA-N 131.178 1.127 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1CC[C@H]2O[C@H]2C1 72194114 MMPWHAJQEZIIEH-SFYZADRCSA-N 199.250 1.395 30 50 ADEA in-vitro CC1=CC(=O)C(C(C)C)=C/C1=N\O 100459574 LFDOSYRMCCGDBT-PKNBQFBNSA-N 179.219 1.928 30 50 ADEA in-vitro C#Cc1cc(C#C)c(C#C)cc1C#C 139468805 QSGZOWMDALLUBC-UHFFFAOYSA-N 174.202 1.612 30 50 ADEA Cc1ncc(C#N)cc1[N+](=O)[O-] 238574644 GEGFQEQCEIJHPI-UHFFFAOYSA-N 163.136 1.170 30 50 ADEA C=C/C(O)=N/[C@H](C#N)C(C)C 328600295 WQMATWCCDGXWQI-SSDOTTSWSA-N 152.197 1.677 30 50 ADEA N#Cc1ccc(O)cc1F 161696 REIVHYDACHXPNH-UHFFFAOYSA-N 137.113 1.403 30 50 ADEA in-vitro CC[C@H](O)C#CCN1CCCCC1 268606 VBHISEDEYNILJX-NSHDSACASA-N 181.279 1.247 30 50 ADEA C#CCOc1ccc(C=O)cc1OC 2597292 PKPPALIWMCCRFK-UHFFFAOYSA-N 190.198 1.520 30 50 ADEA in-vitro C=CC[C@](C)(O)C(C)C 5761464 YGYJSFXFOXFEOD-QMMMGPOBSA-N 128.215 1.970 30 50 ADEA in-vitro C=CC[C@@](O)(C(=O)OC)C(F)(F)F 16082667 KLIFMERYWGSJJF-ZCFIWIBFSA-N 198.140 1.029 30 50 ADEA CN(CC#N)Cc1ccccc1 19518855 KUSXDIGALTYDLG-UHFFFAOYSA-N 160.220 1.642 30 50 ADEA in-vitro CC(C)O[P@](C)(=O)CC#N 196658039 BFRISHLEWPOZAF-JTQLQIEISA-N 161.141 1.843 30 50 ADEA CC(=NO)C(C)C 252369951 HZCRFUPEBRNAAI-UHFFFAOYSA-N 101.149 1.493 30 50 ADEA C=CCOC(=O)OCC 2564164 BGSFCOHRQUBESL-UHFFFAOYSA-N 130.143 1.346 30 50 ADEA in-vitro N#CCC(=O)C1CCCC1 2599193 FOCJXECLIBAZSA-UHFFFAOYSA-N 137.182 1.659 30 50 ADEA in-vitro C/C(N)=N/Cc1cccc(CN)c1 3870614 RODUKNYOEVZQPR-UHFFFAOYSA-N 177.251 1.022 30 50 ADEA in-vivo C=C(Cc1ccccc1)C(=O)OC 21991898 DQQJYBYIABSMFM-UHFFFAOYSA-N 176.215 1.958 30 50 ADEA in-vitro CC(=O)c1ccc(F)c(C#N)c1 32006135 IALQSFWZHKEBOR-UHFFFAOYSA-N 163.151 1.900 30 50 ADEA in-vitro CCOC(=O)c1ccc(CC#N)o1 32106535 UWWMGPPIOJFSMF-UHFFFAOYSA-N 179.175 1.522 30 50 ADEA Cc1cccc(C(=O)O)c1C#CCO 536951621 XONGARIWCFAJLP-UHFFFAOYSA-N 190.198 1.037 30 50 ADEA CCCCCN=C1N(C)CCCN1C 1776004025 KWNVYJSJUZBGOB-UHFFFAOYSA-N 197.326 1.800 30 50 ADEA CC(=O)Oc1ccccc1C#N 164631 XXLKCUTUGWSJJO-UHFFFAOYSA-N 161.160 1.484 30 50 ADEA C=C(C)C(=O)OC[C@@H]1CCCO1 3881646 LCXXNKZQVOXMEH-QMMMGPOBSA-N 170.208 1.285 30 50 ADEA in-vitro c1ccc(COCC[C@@H]2CO2)cc1 15974672 WEEINLJFNLBGTR-LLVKDONJSA-N 178.231 1.992 30 50 ADEA in-vitro Cc1cc(C)c(C#N)c(N)n1 18996022 GCJFVYFSZCMYLU-UHFFFAOYSA-N 147.181 1.152 30 50 ADEA in-vitro O=C1CCC([C@H]2CCC[C@H]2O)=C1O 19862223 HLUJBRLSHLCCLR-HTRCEHHLSA-N 182.219 1.322 30 50 ADEA N#Cc1cc(F)c(O)c(F)c1 22001768 XZNZJDPPWWFJAL-UHFFFAOYSA-N 155.103 1.542 30 50 ADEA in-vitro CC1(C)CC[C@@H](O)[C@H](C#N)C1 259707023 VIFFOBJJBZWVET-JGVFFNPUSA-N 153.225 1.697 30 50 ADEA N#Cc1cc(Cl)nc(C2CC2)n1 260828341 WHOQUWHDFDZRRP-UHFFFAOYSA-N 179.610 1.879 30 50 ADEA in-vitro C=CC(=O)NC[C@H]1CCO[C@H]1C(=C)C 1335287040 IHPFOQHXODEPNE-KOLCDFICSA-N 195.262 1.270 30 50 ADEA C=C[C@@H](O)CCCC 2037494 PZKFYTOLVRCMOA-SSDOTTSWSA-N 114.188 1.724 30 50 ADEA O=C(C[n+]1ccccc1)c1ccccc1 3894741 KUUXBQKORDCEFO-UHFFFAOYSA-N 198.245 1.857 30 50 ADEA NC1=CC(=O)C[C@@H](c2ccccc2)C1 4398551 VMMNLWBJTKNPSZ-JTQLQIEISA-N 187.242 1.976 30 50 ADEA in-vitro C=C(C)CN1N=C(C)CC1=O 5191913 LCXGMEAOOVTXIC-UHFFFAOYSA-N 152.197 1.171 30 50 ADEA O=C1CCC([C@@H]2CCC[C@H]2O)=C1O 19862230 HLUJBRLSHLCCLR-POYBYMJQSA-N 182.219 1.322 30 50 ADEA C#Cc1ccc(S(C)(=O)=O)cc1 36533589 LFIDRFMWWROMOU-UHFFFAOYSA-N 180.228 1.071 30 50 ADEA in-vitro C=CCC1(C#N)CC1 71773980 HAYUSYFQQSRDKZ-UHFFFAOYSA-N 107.156 1.866 30 50 ADEA in-vitro C=C1C[C@H]2NC(=O)[C@H]3[C@H]1C=CC=C[C@H]32 104281069 WWFCRZNFQFJGGI-MMWGEVLESA-N 187.242 1.419 30 50 ADEA Cc1ccccc1B1OCCCO1 169807828 UIDYFYHQHHMEKA-UHFFFAOYSA-N 176.024 1.127 30 50 ADEA in-vitro CC(=O)/C=C/c1ccc(O)c(O)c1 5614 YIFZKRGUGKLILR-NSCUHMNNSA-N 178.187 1.700 30 50 ADEA biogenic,in-vitro CCOC(=O)c1ccccc1C#N 1684989 RQQAJOJDAZNFPF-UHFFFAOYSA-N 175.187 1.735 30 50 ADEA in-vitro CC(C)(F)c1ncncc1C#N 95643289 UPWCPAJBQKHINB-UHFFFAOYSA-N 165.171 1.553 30 50 ADEA in-vitro Cc1cc(N)c(C)c(C#N)c1 95922424 GBMHMRUGCQCDJK-UHFFFAOYSA-N 146.193 1.757 30 50 ADEA C=CC12CCC(C(=O)O)(CC1)CO2 116537326 XMFZIWBHEVCVRV-UHFFFAOYSA-N 182.219 1.586 30 50 ADEA in-vitro CC[C@@]1(C(=O)OC)OC12CCCC2 146903359 WQIOOXWPGVRMKQ-JTQLQIEISA-N 184.235 1.651 30 50 ADEA ON=Cc1ccccc1 242688583 VTWKXBJHBHYJBI-UHFFFAOYSA-N 121.139 1.495 30 50 ADEA CCC(C#N)(CC)NC(C)=O 394959 WKPMJCFAFDOIGJ-UHFFFAOYSA-N 154.213 1.205 30 50 ADEA C=C(C)CNC(=S)n1ccnc1C 406780 XIUVQQSJIWPWMP-UHFFFAOYSA-N 195.291 1.490 30 50 ADEA Cc1ccc(OC[C@@H]2CO2)cc1 2038803 CUFXMPWHOWYNSO-SNVBAGLBSA-N 164.204 1.773 30 50 ADEA COc1cc(C)ccc1C#N 28278662 AFCQKLCTKJQOFR-UHFFFAOYSA-N 147.177 1.875 30 50 ADEA in-vitro CN(C)/C=C1/Cc2ccccc2C1=O 31343279 PTVLHYNESKGNCV-NTMALXAHSA-N 187.242 1.871 30 50 ADEA CB(OC(C)C)OC(C)C 169993819 BHOFOFKBMGVFSG-UHFFFAOYSA-N 144.023 1.954 30 50 ADEA CC[C@@]1(C(C)C)O[C@H]1C#N 306305560 DNQDYRHDMLCDTQ-YUMQZZPRSA-N 139.198 1.714 30 50 ADEA COc1ccc([C@]2(C)O[C@H]2C#N)cc1 306924175 IMOXLRIWRHYLMM-QWRGUYRKSA-N 189.214 1.833 30 50 ADEA CCCCCC#CC(=O)OC 1698307 FRLZQXRXIKQFNS-UHFFFAOYSA-N 154.209 1.743 30 50 ADEA endogenous,in-man CN(C)c1ccc(C=O)c(F)c1C#N 2510229 ZGQREXNGDAXSQI-UHFFFAOYSA-N 192.193 1.576 30 50 ADEA N#C[C@@H](Cc1ccccc1)C(N)=S 19624390 KOCKKJWMDXBRIL-SECBINFHSA-N 190.271 1.655 30 50 ADEA O=CCCc1ccccc1F 19682814 RZURDERFVOUZFX-UHFFFAOYSA-N 152.168 1.957 30 50 ADEA in-vitro N#Cc1cncc(C(F)(F)F)c1 19735881 HAWFNLPVIMFXGB-UHFFFAOYSA-N 172.109 1.972 30 50 ADEA in-vitro N#Cc1c(N)sc2c1CCCC2=O 26545039 XMZNDMVUUNFZEB-UHFFFAOYSA-N 192.243 1.721 30 50 ADEA N#Cc1cccc2c1CC(=O)N2 83269173 YPDAXLREHSXDNR-UHFFFAOYSA-N 158.160 1.053 30 50 ADEA in-vitro N#CC(=O)c1c[nH]c2ccccc12 141012465 YWKCWNQLRJKTBZ-UHFFFAOYSA-N 170.171 1.874 30 50 ADEA N#CCOc1cccc(C=O)c1 19506962 HCIZCBYCDRJBSZ-UHFFFAOYSA-N 161.160 1.401 30 50 ADEA in-vitro COC(=O)C1CCC(CC=O)CC1 115338912 DJSDSKRFIDCWFD-UHFFFAOYSA-N 184.235 1.555 30 50 ADEA N#C[C@@H]1O[C@]12CCc1ccccc1C2 307576461 KHAJICWVRRCICD-RYUDHWBXSA-N 185.226 1.836 30 50 ADEA Cc1ccncc1C#N 330972 XLAPHZHNODDMDD-UHFFFAOYSA-N 118.139 1.262 30 50 ADEA CC(=O)Nc1ccc(C#N)c(C)c1 404119 SRCREJLHAPEANJ-UHFFFAOYSA-N 174.203 1.825 30 50 ADEA OCCCC#Cc1ccccc1 2556851 QQBCRIBCSOQZFZ-UHFFFAOYSA-N 160.216 1.811 30 50 ADEA in-vitro CCO[C@@H](C)O[C@H](C#N)CC 3132426 ZTRNLMFWGZGTCI-SFYZADRCSA-N 157.213 1.688 30 50 ADEA CC(C)(O)C#Cc1cccc(N)c1 5138103 DQPSETABKZMTEZ-UHFFFAOYSA-N 175.231 1.391 30 50 ADEA N#Cc1ncc(Cl)cc1F 44790281 CNRYBSVCHUPCDV-UHFFFAOYSA-N 156.547 1.746 30 50 ADEA in-vitro C[C@H]1CCCC[C@]1(C#N)NC(N)=O 2518848 BYHYKRSIZARPQI-IONNQARKSA-N 181.239 1.127 30 50 ADEA CCCC(=O)[C@H](CC)[N+](=O)[O-] 101041704 RVMHDISDGZQEEI-LURJTMIESA-N 159.185 1.411 30 50 ADEA COc1cc(C(=O)O)cc(F)c1C#N 238854934 PPBYPGRDGVOODD-UHFFFAOYSA-N 195.149 1.404 30 50 ADEA in-vitro C=CC[C@](C)(N)C(F)F 1857778260 SMYQDWMFWMZDLU-LURJTMIESA-N 135.157 1.545 30 50 ADEA CN(C)/N=C/c1cc(Cl)ccc1O 162757 AQTCJZXPKUPBKW-IZZDOVSWSA-N 198.653 1.941 30 50 ADEA CNC1=CC(=O)CC(C)(C)C1 17302157 KRTIOMAPNBTFRN-UHFFFAOYSA-N 153.225 1.479 30 50 ADEA C/C(=N\O)c1ccc([N+](=O)[O-])cc1 18203953 GFNBZVFYQPTWRK-RMKNXTFCSA-N 180.163 1.793 30 50 ADEA C#Cc1cc(C(F)(F)F)nn1C 253403604 QEYBTDITCMOUCL-UHFFFAOYSA-N 174.125 1.420 30 50 ADEA N#CCn1cc(Cl)cn1 2537511 ZEFWSTXCHGXTJA-UHFFFAOYSA-N 141.561 1.060 30 50 ADEA in-vitro N#Cc1ccc([N+](=O)[O-])c(F)c1 2540647 OZXCOGPRBUSXLE-UHFFFAOYSA-N 166.111 1.606 30 50 ADEA in-vitro C=C[C@H](C)CC[C@H](O)C(C)(C)O 4028052 SKKRPDNROZIXRQ-IUCAKERBSA-N 172.268 1.721 30 50 ADEA biogenic O=C[C@H]1COC2(CCCCC2)O1 5018989 FFGZPNNLXMQFMO-QMMMGPOBSA-N 170.208 1.261 30 50 ADEA in-vitro C=CCOC1CCC2(CC1)OCCO2 98213419 MHAWOYYSJZHFFA-UHFFFAOYSA-N 198.262 1.875 30 50 ADEA C#CC(=O)N1CCc2cc(F)ccc21 801547740 WRANZIHELKVXEZ-UHFFFAOYSA-N 189.189 1.348 30 50 ADEA C=C[C@H](NC(C)=O)c1cscn1 1875321827 XHLLCBYPLQJRPA-ZETCQYMHSA-N 182.248 1.506 30 50 ADEA N#CCOc1ccc2c(c1)OCO2 4783926 QOEUHSPBSQPZEB-UHFFFAOYSA-N 177.159 1.318 30 50 ADEA in-vitro CC(=O)/C=C/c1ccc(O)cc1 12341464 OCNIKEFATSKIBE-NSCUHMNNSA-N 162.188 1.994 30 50 ADEA in-vitro C#C[C@](C)(O)c1ccccc1F 12955523 OLJDZKKBLLNDGJ-JTQLQIEISA-N 164.179 1.666 30 50 ADEA N#Cc1c(N)cccc1Br 33966277 ZKZYTSGUONPOPF-UHFFFAOYSA-N 197.035 1.903 30 50 ADEA in-vitro N#Cc1cnc(Cl)nc1 39053758 FXQSUQZXESNFNH-UHFFFAOYSA-N 139.545 1.002 30 50 ADEA in-vitro CCC[C@@]1(C)O[C@H]1C#N 143849649 WRHJTRMKXAMWMX-NKWVEPMBSA-N 125.171 1.468 30 50 ADEA C#CCOc1ccc(C=O)cc1 2271836 GSSBOYWRKTVVQX-UHFFFAOYSA-N 160.172 1.511 30 50 ADEA in-vitro N#CC1(c2ccccn2)CC1 39051193 GAEVNPHZQRROPK-UHFFFAOYSA-N 144.177 1.637 30 50 ADEA in-vitro CC(C)(C)OC(=O)NC1CC(C#N)C1 145826463 QCUKEYZJVYABFL-UHFFFAOYSA-N 196.250 1.813 30 50 ADEA Cc1sc(C)c(C(=O)O)c1C#N 1535541493 XZPCOUGWVGVCHE-UHFFFAOYSA-N 181.216 1.935 30 50 ADEA N#CCN1C2=NCCN2c2ccccc21 16578732 OJIDHRVDMHQTKC-UHFFFAOYSA-N 198.229 1.206 30 50 ADEA C=C1CCN(c2ncc(F)cn2)CC1 334864777 GTRBQEOEHJLRIZ-UHFFFAOYSA-N 193.225 1.772 30 50 ADEA C#Cc1ccc(Br)cn1 21981757 VGLAJERHBBEPQP-UHFFFAOYSA-N 182.020 1.825 30 50 ADEA in-vitro C#Cc1ccc(C(=O)OCC)cc1 34579747 CKAGLAFXBLZHAS-UHFFFAOYSA-N 174.199 1.845 30 50 ADEA in-vitro CCOc1ccc(C(=O)O)cc1C#N 36196370 PNGOHGRLVRKADR-UHFFFAOYSA-N 191.186 1.655 30 50 ADEA N#Cc1cccc2nc[nH]c12 39215012 LJYFETXSAWJLNA-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro CCOC1(C=O)CCC1 211649507 ZXNAXYJXTICMBP-UHFFFAOYSA-N 128.171 1.145 30 50 ADEA Cc1ccc([N+](=O)[O-])cc1C#N 2566095 XOSDYLFXPMFRGF-UHFFFAOYSA-N 162.148 1.775 30 50 ADEA in-vitro N#Cc1n[nH]cc1Br 4216077 ZXVFKQRZKKGVNJ-UHFFFAOYSA-N 171.985 1.044 30 50 ADEA in-vitro Cc1csc(C#N)c1 4290335 KQMGQUQOZSZRBI-UHFFFAOYSA-N 123.180 1.928 30 50 ADEA in-vitro CNc1ccc(C#N)cc1[N+](=O)[O-] 6714498 KTWMUUHEGDUZCG-UHFFFAOYSA-N 177.163 1.508 30 50 ADEA in-vitro C=C[C@@](C)(O)C(C)C 38613868 PGFSFOKKOCLHFQ-SSDOTTSWSA-N 114.188 1.579 30 50 ADEA O=C1C=C(O)C(=O)c2cc(F)ccc21 39215329 CTWHKWXEJQYQNB-UHFFFAOYSA-N 192.145 1.647 30 50 ADEA Cc1c(C#N)c2c(c[n+]1[O-])CCCC2 72447054 QZHVQLSOESSOOA-UHFFFAOYSA-N 188.230 1.379 30 50 ADEA Cc1ccnc(C#N)c1[N+](=O)[O-] 223342840 KDEKTOZYMJTMNS-UHFFFAOYSA-N 163.136 1.170 30 50 ADEA CC[C@H]1/C(=N/N)CC[C@@H]1C 43762285 DBMDHJSIHZPDHX-IZHMMVMJSA-N 140.230 1.757 30 50 ADEA C#Cc1cc(C#C)cc(C(=O)O)c1 72194434 KUZBIUTZPWIHSI-UHFFFAOYSA-N 170.167 1.347 30 50 ADEA in-vitro N#CC1([C@H]2CCCC2=O)CCOCC1 238853539 JXMFSUZVVYKUCC-VIFPVBQESA-N 193.246 1.676 30 50 ADEA Cc1ccc(NC(=O)C=NO)cc1 254876578 AEWRKRLVPROQRN-UHFFFAOYSA-N 178.191 1.394 30 50 ADEA N#Cc1ccc2[nH]cc(CCN)c2c1 1853000 NYEZIGVQPDFDQF-UHFFFAOYSA-N 185.230 1.541 30 50 ADEA CC(C)(C)OC(=O)N1CC[C@H](C#N)C1 2585685 VDDMCMFPUSCJNA-MRVPVSSYSA-N 196.250 1.767 30 50 ADEA in-vitro NC(N)=Nc1nc2ccccc2s1 19595252 QMHWARSFUCGBJK-UHFFFAOYSA-N 192.247 1.201 30 50 ADEA C#CCCCC1=NCCO1 86029327 MNUUNDKDTPELEI-UHFFFAOYSA-N 137.182 1.219 30 50 ADEA O=CC1(CF)CCC1 213533684 KORQGPPORYEXGB-UHFFFAOYSA-N 116.135 1.325 30 50 ADEA Cc1ccc2nc(CC#N)[nH]c2c1 513956 PDULDINSGIRDOX-UHFFFAOYSA-N 171.203 1.937 30 50 ADEA C#C[C@](C)(CC)OC(C)=O 5599161 DTLIDVRKEFPSGM-MRVPVSSYSA-N 140.182 1.351 30 50 ADEA CC1(C)NC(=O)c2ccc(C#N)cc21 95644187 ODITXVOCXCXIOY-UHFFFAOYSA-N 186.214 1.537 30 50 ADEA CC1=CCCC1=O 96300864 ZSBWUNDRDHVNJL-UHFFFAOYSA-N 96.129 1.296 30 50 ADEA endogenous,in-man C=C/C(O)=N/C1(c2nc[nH]n2)CCC1 328597484 HUHSOOXINBXFKY-UHFFFAOYSA-N 192.222 1.326 30 50 ADEA CC(=O)CC(C)(C)S 5196459 QRNZMFDCKKEPSX-UHFFFAOYSA-N 132.228 1.674 30 50 ADEA endogenous,in-man CN(C)C1(C#N)CCCCC1 19935172 SDHHZJUUIBWPPN-UHFFFAOYSA-N 152.241 1.774 30 50 ADEA in-vitro N#Cc1ccccc1O[C@H](F)C(=O)O 86241593 WPPDDNKKUDYVMF-QMMMGPOBSA-N 195.149 1.317 30 50 ADEA C#Cc1c(F)c(OC)cc(OC)c1F 217655722 MYFVIVQTNOMFSA-UHFFFAOYSA-N 198.168 1.963 30 50 ADEA CC#CCOc1ncccc1C(=O)O 263624771 UAEDLMJELRPGCC-UHFFFAOYSA-N 191.186 1.182 30 50 ADEA CC[C@](C)(O)C#CC#C[C@@](C)(O)CC 1689821 GLWDRGVPXZBLDS-RYUDHWBXSA-N 194.274 1.315 30 50 ADEA in-vitro CC1(C)C[C@@H](C=O)CCO1 21952897 LQCOXFCJGIILHS-ZETCQYMHSA-N 142.198 1.391 30 50 ADEA in-vitro N#Cc1cccc(F)c1O 36533646 IQPPBXPNFCHLER-UHFFFAOYSA-N 137.113 1.403 30 50 ADEA in-vitro C=C(Cc1ccccc1)S(=O)(=O)O 45069210 BOJXNTIEQPWQAM-UHFFFAOYSA-N 198.243 1.631 30 50 ADEA N#CCCN1CCC(F)(F)CC1 85652800 GNMKQBQUKNIDNJ-UHFFFAOYSA-N 174.194 1.631 30 50 ADEA N#Cc1ccc(CC(=O)O)c(F)c1 145400341 VDBHEZPYTTTZRP-UHFFFAOYSA-N 179.150 1.324 30 50 ADEA ON=Cc1cccc(F)c1 252394582 ZFFMHBULJWGCKI-UHFFFAOYSA-N 139.129 1.634 30 50 ADEA O=C(O)C#CC1(C(F)(F)F)CC1 885358809 XFPTYKJUCJFWEE-UHFFFAOYSA-N 178.109 1.417 30 50 ADEA C=CCCCOC(C)=O 1674756 LVHDNIMNOMRZMF-UHFFFAOYSA-N 128.171 1.516 30 50 ADEA endogenous,in-man N#Cc1ccc2cc[nH]c2n1 14984891 GAFBPZMOMITHLG-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro Cn1cc2ccc(C#N)cc2n1 36533292 RNNYSIHFLHIMMU-UHFFFAOYSA-N 157.176 1.445 30 50 ADEA in-vitro N#Cc1cc(F)cc(F)n1 156748948 AGPIDJPZFXBPRU-UHFFFAOYSA-N 140.092 1.231 30 50 ADEA CC[C@H]1CCC[C@H]1NCC#N 170616764 SBVMEFWHWWVXJW-DTWKUNHWSA-N 152.241 1.678 30 50 ADEA O=C[C@@H]1[C@H]2CCCC[C@H]21 238653437 MIOWCLFTUUSRGK-JIGDXULJSA-N 124.183 1.622 30 50 ADEA C1[C@H]2[C@@H]3C[C@H]4[C@H]5[C@@H]([C@H]1[C@@H]3[C@]51CO1)[C@H]24 238860560 ZYGOBDOCEWVODD-PPZATREBSA-N 174.243 1.533 30 50 ADEA in-vitro C=CCOC(=O)[C@@H]1C[C@@H]2O[C@H]2C[C@H]1C 254860733 SZOBRFMKKNAYTL-IMSYWVGJSA-N 196.246 1.529 30 50 ADEA in-vitro Cc1nc2c(C#N)cnn2c(C)c1C 606259431 KQIQRNCEGDKYRN-UHFFFAOYSA-N 186.218 1.526 30 50 ADEA C=C(C)C(=O)Nc1ccc(O)cc1 2016779 XZSZONUJSGDIFI-UHFFFAOYSA-N 177.203 1.907 30 50 ADEA in-vitro N#Cc1nccc2[nH]ccc12 14401194 KURHSTXYMIMHKH-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro C/N=C/c1ccc(OC)cc1 18120528 LWWBBDFBZJCKHQ-JXMROGBWSA-N 149.193 1.744 30 50 ADEA N#CCN1CCC(F)(F)CC1 31829375 TWBCLLDJDFMGNF-UHFFFAOYSA-N 160.167 1.241 30 50 ADEA N#Cc1ccc2c(N)n[nH]c2c1 39133855 ZTOXODDIVDMDIE-UHFFFAOYSA-N 158.164 1.017 30 50 ADEA in-vitro C=CCOC(=O)[C@@H](N)[C@@H](C)CC 55168614 UWOMPLIRJRVJDT-YUMQZZPRSA-N 171.240 1.089 30 50 ADEA in-vitro CC/C=C1\C(=O)ON=C1C 670419810 JEJAEQVCQGPBKI-XQRVVYSFSA-N 139.154 1.256 30 50 ADEA CC1=CC(=O)c2c(O)cccc2C1=O 58187 VCMMXZQDRFWYSE-UHFFFAOYSA-N 188.182 1.718 30 50 ADEA biogenic,in-vivo CCOC1=CC(=O)C[C@H](C)C1 44491499 XCDJARVNEKGTFS-ZETCQYMHSA-N 154.209 1.906 30 50 ADEA CC(C)(O)C#C[C@H](O)c1cccs1 77090 GLKXYCGSGUUJPS-QMMMGPOBSA-N 196.271 1.556 30 50 ADEA COC(=O)c1sc(N)c(C#N)c1C 256501 PDDIXJQTRLVRCG-UHFFFAOYSA-N 196.231 1.297 30 50 ADEA in-vitro N#Cc1cc(CC(=O)O)ccc1F 2243246 DOBONCGSXZWPIJ-UHFFFAOYSA-N 179.150 1.324 30 50 ADEA in-vitro N#CC[C@@H]1CCCO1 4207147 LSCVJPYMXOAEPX-LURJTMIESA-N 111.144 1.079 30 50 ADEA in-vitro C=CCCC[C@](C)(N)C(=O)O 34887184 AERCCJGORROTKW-QMMMGPOBSA-N 157.213 1.145 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1CC2(CO2)C1 72194363 JYLOFVXRGBRINO-UHFFFAOYSA-N 185.223 1.006 30 50 ADEA in-vitro CCOC(=O)c1cc(F)ccc1C#N 96168499 QMZSRWKQXUGYBE-UHFFFAOYSA-N 193.177 1.874 30 50 ADEA in-vitro N#CCc1cc2c(cc1O)OCO2 214141753 MJUPJMRLTKFLIQ-UHFFFAOYSA-N 177.159 1.187 30 50 ADEA C=CCCCn1cc(C)cnc1=O 253418952 FVTJJDKLXYZHHI-UHFFFAOYSA-N 178.235 1.518 30 50 ADEA C=C[C@H]1CCN(C(=O)CSC)C1 1857695874 CCDPQKUOFWQFHA-QMMMGPOBSA-N 185.292 1.384 30 50 ADEA O=C1C=C2C3CCN(CC3)[C@H]2CC1 260946 SCCPIHWOGKGCQS-NSHDSACASA-N 177.247 1.370 30 50 ADEA N#Cc1ccccc1OCC(=O)O 2578536 FNJPHLBTJIHHPG-UHFFFAOYSA-N 177.159 1.022 30 50 ADEA in-vitro N#Cc1ccc(Cn2cccn2)cc1 7719329 FPZADNOIMZEBTC-UHFFFAOYSA-N 183.214 1.803 30 50 ADEA in-vitro O=CCc1c(Cl)ncnc1Cl 16696764 QEBITPOSBYZLCY-UHFFFAOYSA-N 191.017 1.525 30 50 ADEA in-vitro CCc1cccc(C#N)n1 39348612 WVFOQWQNCDNIEI-UHFFFAOYSA-N 132.166 1.516 30 50 ADEA CC#Cc1cc(C)n(C)n1 67630926 SMIPKHYHNAXDSM-UHFFFAOYSA-N 134.182 1.100 30 50 ADEA N#Cc1cccc(F)c1 407069 JZTPKAROPNTQQV-UHFFFAOYSA-N 121.114 1.697 30 50 ADEA in-vitro N#Cc1c(N)ssc1=S 967187 IXPKEXWZTKXQBC-UHFFFAOYSA-N 174.275 1.993 30 50 ADEA in-vitro C#Cc1ccc(C=O)cc1 2548316 BGMHQBQFJYJLBP-UHFFFAOYSA-N 130.146 1.480 30 50 ADEA in-vitro COCCCNc1ncccc1C#N 19797708 VNKLSMVFMKEQEQ-UHFFFAOYSA-N 191.234 1.402 30 50 ADEA C=C/C(O)=N/[C@H](C)[C@@H](C)n1cncn1 328600184 WMCRWIAEMLISLV-HTQZYQBOSA-N 194.238 1.370 30 50 ADEA N#Cc1sc2c(c1N)CCC2 675050442 JCHXVBHBZZHOQA-UHFFFAOYSA-N 164.233 1.691 30 50 ADEA C=CC(=O)N[C@@H](C#N)c1ccsc1 1875303444 XXAOJTNLYFYCSO-QMMMGPOBSA-N 192.243 1.615 30 50 ADEA N#CCC(=O)Nc1ccccc1 91628 XCTQPMCULSZKLT-UHFFFAOYSA-N 160.176 1.539 30 50 ADEA C#CCO[C@H]1CCCCO1 4529398 HQAXHIGPGBPPFU-MRVPVSSYSA-N 140.182 1.163 30 50 ADEA in-vitro C[C@]1(C=O)COCc2ccccc21 238450350 PSFZLOMPJQUAAG-NSHDSACASA-N 176.215 1.673 30 50 ADEA C#CCN1CCC[C@@H]1c1nccs1 307614012 MNDYYQUGCSFZRC-SECBINFHSA-N 192.287 1.913 30 50 ADEA CCOc1cc(C#N)ccc1OC 5953483 XTIINWPNAMHVDG-UHFFFAOYSA-N 177.203 1.966 30 50 ADEA in-vitro COc1ccc(C#N)c(O)c1 11949822 FDRYADKKCJHYJU-UHFFFAOYSA-N 149.149 1.272 30 50 ADEA in-vitro N#Cc1c(F)cccc1[N+](=O)[O-] 21304548 DOHMTOMVCPKOEE-UHFFFAOYSA-N 166.111 1.606 30 50 ADEA COc1ccc(C#N)cc1C=O 38415920 HJDXZGCTGAWUFZ-UHFFFAOYSA-N 161.160 1.379 30 50 ADEA N#Cc1c(F)ccc(F)c1N 39088597 ZPQFHGOBMGGBEP-UHFFFAOYSA-N 154.119 1.419 30 50 ADEA O=C[C@@H]1CC12CCC2 149897720 SUZYVJDHIPWIGX-LURJTMIESA-N 110.156 1.376 30 50 ADEA O/N=C/c1ccc2nccn2c1 575442355 CCKHIVICLNQTGL-BJMVGYQFSA-N 161.164 1.142 30 50 ADEA CC1(C)OB([C@@H]2C[C@H]2N)OC1(C)C 1772715539 VZCIXXZNZMLCDE-RNFRBKRXSA-N 183.060 1.180 30 50 ADEA Cc1ccc(OC/C(N)=N/O)c(C)c1 19475709 UROCIWCOOVAXAK-UHFFFAOYSA-N 194.234 1.429 30 50 ADEA CC(C)(C)n1cc(C#N)cc1N 36379650 HPWLCRFUNOGQMD-UHFFFAOYSA-N 163.224 1.697 30 50 ADEA in-vitro O=CCc1ccccc1 895323 DTUQWGWMVIHBKE-UHFFFAOYSA-N 120.151 1.428 30 50 ADEA endogenous,in-man C[C@H]1CN(C)[C@H](C)C/C1=N/O 4737233 ONKISBIHPDPWJL-KNJDTQEKSA-N 156.229 1.177 30 50 ADEA C#Cc1cc([N+](=O)[O-])ccc1F 39088234 MUUOIQZAFWYPBG-UHFFFAOYSA-N 165.123 1.715 30 50 ADEA in-vitro C=C[C@@H]1C[C@@H]1/C(=N\C)OC 43761972 IQBROBYRGAWNTF-URPQZBFOSA-N 139.198 1.483 30 50 ADEA N#Cc1cnc2[nH]ncc2c1Cl 238560738 GKOZIGCGLGORPB-UHFFFAOYSA-N 178.582 1.483 30 50 ADEA C[C@@H]1O[C@]1(C)/C=C\[C@@H]1OC1(C)C 254443197 AJXYQJKBNYBUFD-NPFBPZQKSA-N 168.236 1.897 30 50 ADEA N#C[C@@]1(C(=O)O)CC12CCC2 958632312 PXIJMTGMNHOMET-MRVPVSSYSA-N 151.165 1.155 30 50 ADEA CC(C)(O)C#Cc1ccccn1 76475 YBUWIVMOMHEALF-UHFFFAOYSA-N 161.204 1.204 30 50 ADEA biogenic C=CCOCCCC 2539247 IBTLFDCPAJLATQ-UHFFFAOYSA-N 114.188 1.989 30 50 ADEA in-vitro Cc1cncc(C)c1C#N 30677803 LXOPPFCWOVFQDR-UHFFFAOYSA-N 132.166 1.570 30 50 ADEA CC1(C)COB(c2cccs2)OC1 169867786 OQCFQKMFRXSPPP-UHFFFAOYSA-N 196.080 1.516 30 50 ADEA in-vitro C[C@H](C=O)c1ccccc1 2041189 IQVAERDLDAZARL-MRVPVSSYSA-N 134.178 1.989 30 50 ADEA endogenous,in-man C/C(=N\O)C1(O)CCCCC1 12341430 YFANJPJRNSLQKV-VQHVLOKHSA-N 157.213 1.532 30 50 ADEA C=C([C@H](C)O)[S@@](=O)c1ccccc1 43198932 SBZUEMBHBVNKRV-SDBXPKJASA-N 196.271 1.689 30 50 ADEA O=C1C(F)=C(F)C(=O)C(F)=C1F 1558819 JKLYZOGJWVAIQS-UHFFFAOYSA-N 180.056 1.439 30 50 ADEA in-vitro OCC/N=C/c1ccc(Cl)cc1 2166021 KUDPDQIFBVYNGF-YRNVUSSQSA-N 183.638 1.751 30 50 ADEA Cn1c(C#N)nc2ccccc21 13226914 SDEGFWBPPCBOML-UHFFFAOYSA-N 157.176 1.445 30 50 ADEA in-vitro O=C(C[n+]1ccccc1)c1ccccn1 3610681 XGEFZQBIQCLWNB-UHFFFAOYSA-N 199.233 1.252 30 50 ADEA O=C(O)c1ccc(CS)cc1 3888596 KCTZYAAHUYSVON-UHFFFAOYSA-N 168.217 1.815 30 50 ADEA biogenic CC1=C(N)CC(C)(C)CC1=O 25624262 YDWNQGXESAPARY-UHFFFAOYSA-N 153.225 1.608 30 50 ADEA CC(=O)/C=C/c1ccnn1C 95496019 CZIIZLHPUUXMCS-ONEGZZNKSA-N 150.181 1.022 30 50 ADEA in-vitro Cc1cc(C#N)cc(C#N)c1N 95704745 CKIAUXOUQCHCEL-UHFFFAOYSA-N 157.176 1.321 30 50 ADEA N#Cc1ccc(F)c2c1C(=O)CC2 104515260 TVDXISWSCDPWMZ-UHFFFAOYSA-N 175.162 1.826 30 50 ADEA O/N=C(\Cl)c1cccnc1 116226891 IXSGOUDPRIHUBN-TWGQIWQCSA-N 156.572 1.456 30 50 ADEA CC1=C(C)C(=O)C=CC1=O 1594712 AIACLXROWHONEE-UHFFFAOYSA-N 136.150 1.031 30 50 ADEA C#C[C@](/C=C/Cl)(CC)OC(N)=O 1867134 FCCBKWLMYXVTGQ-HQZHTGGTSA-N 187.626 1.616 30 50 ADEA N#Cc1n[nH]c2nccc(Cl)c12 261508966 YRPLCRHBVJLMTF-UHFFFAOYSA-N 178.582 1.483 30 50 ADEA N#CC[C@H]1Cc2ccccc2C1=O 398485 HVLNBQJMBUKRML-VIFPVBQESA-N 171.199 1.955 30 50 ADEA C=CCOc1ccccc1O 2004388 FNEJKCGACRPXBT-UHFFFAOYSA-N 150.177 1.957 30 50 ADEA in-vitro N#CCc1ccc(Br)cn1 21993125 DPZHKLJPVMYFCU-UHFFFAOYSA-N 197.035 1.910 30 50 ADEA in-vitro N#C/C(=N\O)c1ccccc1 89220133 MJCQFBKIFDVTTR-CSKARUKUSA-N 146.149 1.388 30 50 ADEA N#CCc1c(F)ccc([N+](=O)[O-])c1F 95705276 AYAXNKAHVMIFCA-UHFFFAOYSA-N 198.128 1.939 30 50 ADEA COc1nc(C#N)c(Cl)cc1C 214939661 YKTFVKYCTJWJJV-UHFFFAOYSA-N 182.610 1.924 30 50 ADEA C/C(Cn1nnc2ccccc21)=N\O 224379988 XQEAHDXBXWODTD-YRNVUSSQSA-N 190.206 1.281 30 50 ADEA CON=C(C)c1cccc([N+](=O)[O-])c1 253370343 POQRLGFLWILFNI-UHFFFAOYSA-N 194.190 1.965 30 50 ADEA N#Cc1c(N)cccc1Cl 153097 MEJVTQKBWPYBFG-UHFFFAOYSA-N 152.584 1.794 30 50 ADEA in-vitro N#Cc1cc(F)c(F)cc1F 389514 DLKNOGQOOZFICZ-UHFFFAOYSA-N 157.094 1.976 30 50 ADEA N#Cc1cc(N)ccc1F 2565103 HHTRAISBAAXRKZ-UHFFFAOYSA-N 136.129 1.280 30 50 ADEA in-vitro N#CCC(=O)c1cccc(F)c1 2579774 UNGFCWRGMBVFAS-UHFFFAOYSA-N 163.151 1.922 30 50 ADEA in-vitro N#C[C@@H]1CC=CCC1 4411093 GYBNBQFUPDFFQX-SSDOTTSWSA-N 107.156 1.866 30 50 ADEA in-vitro N#Cc1cc(F)cc(F)c1[N+](=O)[O-] 68575872 GCJYPUIYHNBJPH-UHFFFAOYSA-N 184.101 1.745 30 50 ADEA in-vitro N#CCCNc1ncccc1[N+](=O)[O-] 81947200 KMGWUGWAZWGZOL-UHFFFAOYSA-N 192.178 1.315 30 50 ADEA in-vitro C=C[C@]1(O)C[C@H]2CC[C@H]1C2 100970447 KRHWBSKOSUBJED-CIUDSAMLSA-N 138.210 1.724 30 50 ADEA CC[C@]1(C(C)C)O[C@H]1C#N 306305555 DNQDYRHDMLCDTQ-JGVFFNPUSA-N 139.198 1.714 30 50 ADEA C=CCn1cc(C=O)c(C)n1 862692 USQJNIWLBVSSQI-UHFFFAOYSA-N 150.181 1.190 30 50 ADEA in-vitro CCO/C=C(/C(C)=O)C(=O)OCC 1665114 FNASCUBBFNCFQO-VURMDHGXSA-N 186.207 1.059 30 50 ADEA CCOC(OCC)[C@H](C)CC#N 3132267 LPLGFLSKGGGEEM-MRVPVSSYSA-N 171.240 1.935 30 50 ADEA C=CC[C@@](C)(O)C(F)(F)F 8698317 LKWZHVSATIWGLH-RXMQYKEDSA-N 154.131 1.876 30 50 ADEA in-vitro C=CCNC(=O)c1c(CC)noc1C 16602899 DYFQXFVNTGFNKR-UHFFFAOYSA-N 194.234 1.461 30 50 ADEA N#Cc1ccc(OCCCN)cc1 34211402 GGQULJYGPHOTSA-UHFFFAOYSA-N 176.219 1.286 30 50 ADEA C=C(C)CC1(C)C(=O)CCC1=O 34567166 SJEGWSUNTITUPW-UHFFFAOYSA-N 166.220 1.891 30 50 ADEA CCOC#CC1(O)CCCC1 38915994 KMJASHPACNLBOD-UHFFFAOYSA-N 154.209 1.289 30 50 ADEA N#Cc1cccn1C(F)F 95496191 AHAODOYDGQCJAQ-UHFFFAOYSA-N 142.108 1.755 30 50 ADEA in-vitro C=CCCC1(C#N)CCNCC1 306396407 SHESFBTVDNRRKW-UHFFFAOYSA-N 164.252 1.846 30 50 ADEA N#Cc1cnn(-c2ccccc2)c1N 360882 MAKQREKUUHPPIS-UHFFFAOYSA-N 184.202 1.326 30 50 ADEA in-vitro N#CCCOC[C@H]1CCCO1 1666591 SXCCMCCJGSXUML-MRVPVSSYSA-N 155.197 1.096 30 50 ADEA C/N=C/c1ccc(OC)c(OC)c1 3091570 KEXUHJWIXIKGOS-YRNVUSSQSA-N 179.219 1.753 30 50 ADEA C=CCSc1ncc(OC)c(=O)[nH]1 3130135 ONXZBQBFIUOJTD-UHFFFAOYSA-N 198.247 1.057 30 50 ADEA COCCNCC#Cc1ccccc1 8469013 QHOZGGYQGXHFOY-UHFFFAOYSA-N 189.258 1.274 30 50 ADEA in-vitro N#CCC(=O)NCCc1ccccc1 122695 OQQDNRCAXZQBCE-UHFFFAOYSA-N 188.230 1.259 30 50 ADEA in-vitro C=C1[C@H]2C[C@@H](C[C@H]1O)C2(C)C 968034 LCYXQUJDODZYIJ-DJLDLDEBSA-N 152.237 1.970 30 50 ADEA endogenous,in-man N#Cc1ccc([N+](=O)[O-])cc1O 1727636 DZNPHVPBCNZVGW-UHFFFAOYSA-N 164.120 1.172 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1CCC[C@H]1C=O 2379667 YDBPZCVWPFMBDH-QMMMGPOBSA-N 199.250 1.585 30 50 ADEA in-vitro CC(=O)/C=C1\Cc2ccccc2C1=O 3107513 XFOUDNVDCXORDR-UXBLZVDNSA-N 186.210 1.941 30 50 ADEA COc1cc2[nH]ncc2cc1C#N 39089799 MSRRQLSLGWPBTF-UHFFFAOYSA-N 173.175 1.443 30 50 ADEA in-vitro O=C1C=C[C@H]2CC[C@@H]12 96061911 ITMJFAVBAXNCRW-PHDIDXHHSA-N 108.140 1.152 30 50 ADEA O=CCOc1ccccc1 1681320 XFFILAFLGDUMBF-UHFFFAOYSA-N 136.150 1.264 30 50 ADEA C=CCNC(=O)SCCC(=O)O 1701152 GDEQRGWSOAGQOB-UHFFFAOYSA-N 189.236 1.090 30 50 ADEA N#Cc1ccsn1 66322923 RKKGUHKROGFETL-UHFFFAOYSA-N 110.141 1.015 30 50 ADEA in-vitro N#Cc1cncc(Br)c1 161484 FTFFHWWIPOQCBC-UHFFFAOYSA-N 183.008 1.716 30 50 ADEA in-vitro CN(C)Cc1ccc(C#N)cc1 346211 QCSOEUMGZOKXPJ-UHFFFAOYSA-N 160.220 1.620 30 50 ADEA in-vitro COC(=O)c1ccccc1CC#N 2381659 CMADSXVGXNLKHA-UHFFFAOYSA-N 175.187 1.539 30 50 ADEA C[C@H](S)[C@@H](C)S 4501350 TWWSEEHCVDRRRI-ZXZARUISSA-N 122.258 1.623 30 50 ADEA endogenous,in-man Cc1ccc(/C=N/O)cc1 17303025 SRNDYVBEUZSFEZ-RMKNXTFCSA-N 135.166 1.803 30 50 ADEA O=CCC1CCCC1 37625940 CEUXIAUEIGSQSZ-UHFFFAOYSA-N 112.172 1.766 30 50 ADEA CC(=O)O[C@@]1(C#N)C[C@H]2C=C[C@H]1C2 101081722 KFIDVZCVFMNXOL-LPEHRKFASA-N 177.203 1.408 30 50 ADEA C=CB1O[C@@H](C)CC(C)(C)O1 169743041 LFOAVJXWGLVDDI-ZETCQYMHSA-N 154.018 1.804 30 50 ADEA O/N=C1\[C@H]2C=C[C@H]1[C@@H]1/C(=N/O)C=C[C@@H]21 257355621 BSQWDHCYZFISEV-QDNMMBPTSA-N 190.202 1.265 30 50 ADEA Cc1cc(C#N)c(N)s1 58199 YGXADLPRHBRTPG-UHFFFAOYSA-N 138.195 1.510 30 50 ADEA in-vitro N#Cc1ccc(F)cc1 164613 AEKVBBNGWBBYLL-UHFFFAOYSA-N 121.114 1.697 30 50 ADEA in-vitro CC1(C)CC(=NO)CC(C)(C)N1[O] 100445932 LIZYZMPNJBHHQU-UHFFFAOYSA-N 185.247 1.815 30 50 ADEA C=C(CCO)B1OC(C)(C)C(C)(C)O1 170175234 PXYZFYLZNSFEFI-UHFFFAOYSA-N 198.071 1.556 30 50 ADEA CCC1(CC)O[C@@H]1C#N 306706815 KLLDKKNQCGRCJL-ZCFIWIBFSA-N 125.171 1.468 30 50 ADEA CP(C)(=O)c1ccnc(C#N)c1 1857781523 BEUALXMJSIXUDU-UHFFFAOYSA-N 180.147 1.201 30 50 ADEA CCCC[C@H]1CO1 1609014 WHNBDXQTMPYBAT-LURJTMIESA-N 100.161 1.575 30 50 ADEA in-vitro C[C@]12CCC[C@@H]1O2 100065124 XMDQJXIEKHMDMG-WDSKDSINSA-N 98.145 1.328 30 50 ADEA CC[C@@H](CO)Nc1ccc(C#N)s1 306272618 XUERYXBKWZAFFK-ZETCQYMHSA-N 196.275 1.803 30 50 ADEA C#C[C@](C)(O)[C@@H]1C[C@H]2C=C[C@@H]1C2 2508351 FNQWHJAPJGOWMA-ZDCRXTMVSA-N 162.232 1.583 30 50 ADEA N#Cc1ccnc(N2CCCCC2)c1 19433640 RCMZEWFYJLACAL-UHFFFAOYSA-N 187.246 1.944 30 50 ADEA in-vitro O=C1C=C[C@H](O)[C@@]23CCC[C@@]12C3 45027955 ATHPMAXFQZZZIF-UJNFCWOMSA-N 164.204 1.047 30 50 ADEA C[C@H](C=O)C(=O)c1ccccc1F 160390936 PBEHABPPWOTEJI-SSDOTTSWSA-N 180.178 1.843 30 50 ADEA O=C1C=CC=CC1=C1C=CC=CN1 1857524439 VRTOZWNXLDTPMO-UHFFFAOYSA-N 171.199 1.609 30 50 ADEA CCN(CC)CCCC#N 1555469 NUVVGLXJJPTXRJ-UHFFFAOYSA-N 140.230 1.632 30 50 ADEA C#CC1CCCC1 2560411 TXVJSWLZYQMWPC-UHFFFAOYSA-N 94.157 1.810 30 50 ADEA in-vitro N#Cc1ccc2[nH]ccc2n1 14401192 YSSSUMUGHHKGCO-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro N#Cc1cc(N)cc(Br)c1 44830749 HPIFDUDZTLRWBV-UHFFFAOYSA-N 197.035 1.903 30 50 ADEA in-vitro N#Cc1ccn2ccnc2c1 72190674 KIYOXVPZRXLLDR-UHFFFAOYSA-N 143.149 1.206 30 50 ADEA in-vitro COc1cc(C=O)ccc1C#N 90413281 RIKJENUWHKDHIW-UHFFFAOYSA-N 161.160 1.379 30 50 ADEA in-vitro CC(=O)C1=C(O)c2ccccc2C1=O 100709913 KORQFSMIUXHWJX-UHFFFAOYSA-N 188.182 1.741 30 50 ADEA CC[C@]1(C)O[C@@H]1C#N 196713067 IMQWVSGGXYHAOF-RITPCOANSA-N 111.144 1.077 30 50 ADEA COCC1(C=O)CCC1 238326406 WLIWPQWVHIEUQL-UHFFFAOYSA-N 128.171 1.002 30 50 ADEA Cn1ccc(-c2nc(C#N)cs2)n1 536949370 HTVWFVYPWGLNTJ-UHFFFAOYSA-N 190.231 1.415 30 50 ADEA N#C[C@@]12CCCCC[C@@H]1CNC2 1535539011 BGUDYWQYKOHLOX-NXEZZACHSA-N 164.252 1.680 30 50 ADEA N#Cc1ccccc1NCn1cncn1 270473 ZAAHCPBCBIYZPG-UHFFFAOYSA-N 199.217 1.219 30 50 ADEA N#CCCCCC#N 1683668 BTGRAWJCKBQKAO-UHFFFAOYSA-N 108.144 1.594 30 50 ADEA in-vitro CC[C@H](C=O)CCC(=O)OC 34540121 DHDSIIHECXDOOG-ZETCQYMHSA-N 158.197 1.165 30 50 ADEA in-vitro CCCCCNc1c(C#N)cnn1C 167133443 LAVPHQIXRXMIJB-UHFFFAOYSA-N 192.266 1.894 30 50 ADEA N#CC1(C[C@@H]2CO2)CCC1 536956604 ZOBDJCKGSLRISN-SSDOTTSWSA-N 137.182 1.469 30 50 ADEA C=C(C)Cn1cc2c(n1)CC[C@H](O)C2 585122951 KMFDCKKORASOMJ-JTQLQIEISA-N 192.262 1.309 30 50 ADEA Cc1ccc(NC(=O)CC#N)cc1 64963 QJUSLYUHZWAKLF-UHFFFAOYSA-N 174.203 1.847 30 50 ADEA C[C@@H]1CN(CCC#N)C[C@@H](C)O1 19808978 BEJUPEKPJOPODY-RKDXNWHRSA-N 168.240 1.009 30 50 ADEA in-vitro N#Cc1cccc(C#N)c1C=O 38864800 UYKUDVMGMZDHMR-UHFFFAOYSA-N 156.144 1.242 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1CC(CC=O)C1 78454362 JWHFSDTYDAIZID-UHFFFAOYSA-N 199.250 1.442 30 50 ADEA in-vitro C[C@]1(Br)C[C@@H]1C=O 238453306 BDOOUUOWYSFVTA-UHNVWZDZSA-N 163.014 1.359 30 50 ADEA in-vitro O=C[C@H]1CCc2ccccc2C1=O 100066585 UGOXYXBNKXBHAB-SECBINFHSA-N 174.199 1.631 30 50 ADEA C[C@@H]1COCC[C@@H]1C#N 166868535 KNGCBCDISSWKHZ-RNFRBKRXSA-N 125.171 1.183 30 50 ADEA in-vitro C#CC1(N)CCC(F)(F)CC1 885266069 OSZPNRRBOFQISQ-UHFFFAOYSA-N 159.179 1.526 30 50 ADEA C#CC(C)C 1846000 USCSRAJGJYMJFZ-UHFFFAOYSA-N 68.119 1.276 30 50 ADEA in-vitro N#Cc1cccnc1S 12504780 VKEKYGNDJZUZTL-UHFFFAOYSA-N 136.179 1.242 30 50 ADEA C/C(=N\O)c1cn2ccccc2n1 253495780 QVOGMVJSWAOLMI-YRNVUSSQSA-N 175.191 1.533 30 50 ADEA C[Si](C)(C)C#Cc1ncccc1N 169794094 OUVCGGQBMJGLDX-UHFFFAOYSA-N 190.322 1.893 30 50 ADEA in-vitro O=CC1([C@H]2CCCO2)CCC1 686731100 WIRMANYNYMCPKO-MRVPVSSYSA-N 154.209 1.535 30 50 ADEA C(CC[C@@H]1CO1)C[C@H]1CO1 1559935 LFKLPJRVSHJZPL-OCAPTIKFSA-N 142.198 1.344 30 50 ADEA in-vitro N#CCCCN1CCCCC1 1698610 CVROVTGNNDIZNS-UHFFFAOYSA-N 152.241 1.776 30 50 ADEA C[C@@H]1CC(=O)[C@@](C)(CCC#N)CN1C 22780639 JLDXYVIMLUBETE-KOLCDFICSA-N 194.278 1.590 30 50 ADEA N#Cc1c(F)c(F)nc(F)c1F 389641 JXISJBVJNUKKBK-UHFFFAOYSA-N 176.072 1.510 30 50 ADEA in-vitro CC(=O)COc1ccccc1C#N 5517957 GOFWLYXRIRQRBK-UHFFFAOYSA-N 175.187 1.526 30 50 ADEA C=C([C@@H](C)O)[Si](C)(C)C 169829275 MCXHBOQWMCKXBM-ZCFIWIBFSA-N 144.290 1.801 30 50 ADEA N#Cc1ccc2c(n1)CCCC2=O 216663036 DRUKTSLDCFAWHF-UHFFFAOYSA-N 172.187 1.472 30 50 ADEA C=C(C)CCNC(=O)N1CC(F)C1 334787754 NMOQPGJNSUXUNQ-UHFFFAOYSA-N 186.230 1.316 30 50 ADEA N#Cc1ccc(C#N)cc1 391934 BHXFKXOIODIUJO-UHFFFAOYSA-N 128.134 1.430 30 50 ADEA C=CCOC(=O)c1ccccc1N 1729181 UCANFCXAKYMFGA-UHFFFAOYSA-N 177.203 1.612 30 50 ADEA endogenous,in-man CCC(C)(C)C=O 2516102 QYPLKDUOPJZROX-UHFFFAOYSA-N 100.161 1.622 30 50 ADEA N/C(=N\O)c1cccc(Cl)c1 4206837 WYAJMVHDMUWQQA-UHFFFAOYSA-N 170.599 1.435 30 50 ADEA in-vitro N#Cc1cc(F)ccc1C=O 19616118 BCALQXIOWJBFIQ-UHFFFAOYSA-N 149.124 1.510 30 50 ADEA in-vitro C=CCC1(CC=C)CNCCN1 22574371 VGEUNRYGNOQLDN-UHFFFAOYSA-N 166.268 1.070 30 50 ADEA OC1(C[C@H]2CO2)CCCCC1 137038276 WLBSIGOAHDUAQJ-QMMMGPOBSA-N 156.225 1.471 30 50 ADEA C=C/C(O)=N/Cc1nnc(C2CC2)o1 328598900 OTKKJEKSOMKFEY-UHFFFAOYSA-N 193.206 1.590 30 50 ADEA N#CC(C#N)C(=O)c1ccccc1 401951 TYILDUOIQJLXMU-UHFFFAOYSA-N 170.171 1.533 30 50 ADEA in-vitro Cn1cnc2cc(C#N)ccc21 20159610 PJHYDBVFHHMVCS-UHFFFAOYSA-N 157.176 1.445 30 50 ADEA in-vitro COc1cccc([C@@H](N)CC#N)c1 71497030 FWBCQFRVUFFVNI-JTQLQIEISA-N 176.219 1.609 30 50 ADEA CC1(C)CCC[C@@H]2O[C@H]21 124568339 XNZOPQSTKAYQTI-NKWVEPMBSA-N 126.199 1.964 30 50 ADEA C=CC[C@@]1(C(=O)OCC)CCCNC1 222903947 ACRAKZKJOKCEEE-LLVKDONJSA-N 197.278 1.495 30 50 ADEA CC1(C)CCO[C@@H]1CC#N 1535642781 ZSSZVHZYCOIPEV-SSDOTTSWSA-N 139.198 1.715 30 50 ADEA CC1(C)Nc2ccccc2C(=O)N1O 196129 BWBLXIQMQNYKRY-UHFFFAOYSA-N 192.218 1.680 30 50 ADEA CC[C@](C)(O)C#C[C@@](C)(O)CC 1587778 NUYADIDKTLPDGG-UWVGGRQHSA-N 170.252 1.312 30 50 ADEA C=CCC=C 1699365 QYZLKGVUSQXAMU-UHFFFAOYSA-N 68.119 1.749 30 50 ADEA in-vitro CCOC(=O)N1CCC(C#N)CC1 2513929 HAPWNLVBWKCSLT-UHFFFAOYSA-N 182.223 1.378 30 50 ADEA in-vitro CC#C[C@@H](O)Cc1ccccc1 3091479 HNWQOTRIICUPFW-LLVKDONJSA-N 160.216 1.613 30 50 ADEA Fc1cccc(C[C@@H]2CO2)c1 148344945 DOTDGMYFHRKGJS-SECBINFHSA-N 152.168 1.767 30 50 ADEA CC#CCOc1ccc(C#N)cn1 263624292 PAINZGQRWHGPKA-UHFFFAOYSA-N 172.187 1.355 30 50 ADEA CCN(CC)CC#CCOCCC#N 2955861 YYKOSTSITOSNGP-UHFFFAOYSA-N 194.278 1.262 30 50 ADEA Cc1c(C#N)cccc1[N+](=O)[O-] 39245885 FTFQRHBFTRLIND-UHFFFAOYSA-N 162.148 1.775 30 50 ADEA in-vitro N#Cc1c(Cl)ccc2nccn12 78494446 CYARPBLYIHIVJL-UHFFFAOYSA-N 177.594 1.859 30 50 ADEA in-vitro C[C@@]1(C#Cc2ccccc2)CO1 137561023 HYEQJEGVUXNHPP-LLVKDONJSA-N 158.200 1.827 30 50 ADEA CCC(=O)c1cccc(C#N)c1O 238245077 QTYDJDPFLBFFOC-UHFFFAOYSA-N 175.187 1.857 30 50 ADEA in-vitro N#Cc1cc(N)ccc1Cl 2570053 VVDIMAMYKUTSCL-UHFFFAOYSA-N 152.584 1.794 30 50 ADEA in-vitro C[C@]12CC=CC[C@H]1C(=O)C=C(O)C2=O 3132167 WHKVSXHSMLCVHY-CPCISQLKSA-N 192.214 1.553 30 50 ADEA COc1cc2c(cc1OC)[C@H](C#N)C2 3848198 HJTHVTHXHHFXMJ-QMMMGPOBSA-N 189.214 1.867 30 50 ADEA in-vitro C/C=C/C(C)=O 5227717 LABTWGUMFABVFG-ONEGZZNKSA-N 84.118 1.152 30 50 ADEA endogenous,in-man Cc1cc(N)c(C#N)s1 15442537 QRYUNVRWSZIEDZ-UHFFFAOYSA-N 138.195 1.510 30 50 ADEA in-vitro O=C[C@@H]1C[C@H]2C=C[C@H]1C2 100433855 AJIBZRIAUXVGQJ-FXQIFTODSA-N 122.167 1.398 30 50 ADEA C[C@H]1C=CC(=O)CC1 114382417 RKSNPTXBQXBXDJ-LURJTMIESA-N 110.156 1.542 30 50 ADEA C[C@H]1C[C@H](C#N)C[C@@H](C)O1 250887690 AQIPGWQPFWJPAO-RNLVFQAGSA-N 139.198 1.714 30 50 ADEA CCCCN(CC#CCO)CCCC 2289127 WKUAPSBJRDQIMK-UHFFFAOYSA-N 197.322 1.884 30 50 ADEA N#Cc1ccc2c(c1)CC(=O)N2 2577870 NZOSLRYUVHMXTQ-UHFFFAOYSA-N 158.160 1.053 30 50 ADEA in-vitro C=COC(=O)C[N+](CC)(CC)CC 5666508 CDXWEZIECSETNC-UHFFFAOYSA-N 186.275 1.550 30 50 ADEA N#Cc1cnc2cc[nH]c2c1 14401082 KKJCNVUFINZIBG-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro N#CCc1ccc(C#N)c(C#N)c1 44369215 DNTJEZLMBRPHMI-UHFFFAOYSA-N 167.171 1.496 30 50 ADEA C1=C[C@@H]2C=C[C@H]3[C@@H]4O[C@@H]4[C@@H]1[C@@H]23 257346543 PJERZLSMZRIHRP-GGVCVFRSSA-N 146.189 1.372 30 50 ADEA CSC(=NC#N)SC 1728496 IULFXBLVJIPESI-UHFFFAOYSA-N 146.240 1.549 30 50 ADEA C=C(C)OC 2041033 YOWQWFMSQCOSBA-UHFFFAOYSA-N 72.107 1.166 30 50 ADEA COC(=O)CN=C(SC)SC 2504707 XZAPFOKZCXRSDH-UHFFFAOYSA-N 193.293 1.241 30 50 ADEA in-vitro N#Cc1ccc(NC2CC2)c(N)c1 35674297 DZNLWLXUPNNEPH-UHFFFAOYSA-N 173.219 1.715 30 50 ADEA in-vitro N#CC[C@H]1CCCCC1=O 62715356 NDKUZEVDMZDUGK-SSDOTTSWSA-N 137.182 1.659 30 50 ADEA in-vitro C=Cc1ccccc1B1OCCCO1 169807821 YDSCLPUPBPJGNL-UHFFFAOYSA-N 188.035 1.462 30 50 ADEA in-vitro CO[C@@H]1CCC[C@@H]1NC[C@H](C)C#N 251161357 ZWJVJBYCRMRVLH-KXUCPTDWSA-N 182.267 1.303 30 50 ADEA N#CC1(CNC(=O)c2ccoc2)CC1 619545400 GQBOFCORMOUKQG-UHFFFAOYSA-N 190.202 1.313 30 50 ADEA N#Cc1ccsc1 165405 GSXCEVHRIVLFJV-UHFFFAOYSA-N 109.153 1.620 30 50 ADEA in-vitro Cc1ccc(C#N)cc1[N+](=O)[O-] 2571429 KOFBNBCOGKLUOM-UHFFFAOYSA-N 162.148 1.775 30 50 ADEA in-vitro CCCC/N=C\c1cc[n+]([O-])cc1 43761431 WQJKCBWVFIWXCB-LUAWRHEFSA-N 178.235 1.539 30 50 ADEA C=C[C@@]1(C)[C@@H](O)[C@@H]2CC=C[C@@H]21 71786456 ILYJSVSMGVCFJN-XFWSIPNHSA-N 150.221 1.746 30 50 ADEA O=C(/C(Cl)=N/O)c1ccccc1 100039983 UTZRQMJFOAZBOW-NTMALXAHSA-N 183.594 1.896 30 50 ADEA C[C@]12CC=CC[C@@H]1O2 101043349 ZZGMKTTUPBYCBO-BQBZGAKWSA-N 110.156 1.494 30 50 ADEA COC[C@@H](C)CC#N 165376642 VRBJWDHAZDMZEG-LURJTMIESA-N 113.160 1.183 30 50 ADEA Fc1ccc(OC[C@@H]2CO2)cc1 162775 CGWDABYOHPEOAD-SECBINFHSA-N 168.167 1.603 30 50 ADEA in-vitro CC[C@H](C)C=O 901303 BYGQBDHUGHBGMD-YFKPBYRVSA-N 86.134 1.231 30 50 ADEA endogenous,in-man C=CCOc1cccc(CNC)c1 8728030 WJUMHDULZXVUPI-UHFFFAOYSA-N 177.247 1.971 30 50 ADEA C[C@H]1CN(C(C)(C)C=O)C[C@@H](C)O1 12346566 YSDOSIHLBOUADT-DTORHVGOSA-N 185.267 1.073 30 50 ADEA Cc1cc(C#N)c(Cl)nn1 83962553 NOHMGLVRHVKMRW-UHFFFAOYSA-N 153.572 1.310 30 50 ADEA COC(=O)c1cc(F)ccc1C#N 95919779 CVFHFKWDNDKBOV-UHFFFAOYSA-N 179.150 1.484 30 50 ADEA in-vitro CC(C)Nc1ccc(C#N)nc1 122441822 NGEBXIZMRNKTIV-UHFFFAOYSA-N 161.208 1.774 30 50 ADEA C#C[C@H]1CC[C@H](N)CC1 306573890 BOIYQEFXOGKUHY-ZKCHVHJHSA-N 123.199 1.137 30 50 ADEA CCOC(=O)c1c(C)oc(N)c1C#N 65016 VMLFLMJTRHHRBL-UHFFFAOYSA-N 194.190 1.219 30 50 ADEA in-vitro C=C(C)C(=O)NC(C)C 2557037 YQIGLEFUZMIVHU-UHFFFAOYSA-N 127.187 1.087 30 50 ADEA CC(C)(O)C#Cc1ccccc1N 3101840 OZOGDBPFACPLTR-UHFFFAOYSA-N 175.231 1.391 30 50 ADEA c1ccc(CN2CC[C@@]3(CO3)C2)cc1 38350597 WRAHFEWSPIEFTP-LBPRGKRZSA-N 189.258 1.661 30 50 ADEA in-vitro C#CCO/N=C\c1ccncc1 43761434 KEEAFVMAIZFELR-FLIBITNWSA-N 160.176 1.065 30 50 ADEA C[N@@+]12CCCC[C@@H]1[C@H](C#N)CCC2 252461248 LPETYMAKMFRORA-LOWVWBTDSA-N 179.287 1.919 30 50 ADEA biogenic N#Cc1cccc2cn[nH]c12 40448957 QXSXSDGUHOPEDJ-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro C=C[C@@H]1CC[C@H](O)[C@@H]1CC(C)(C)O 43762116 ZPAPSLNCLCQZGU-BBBLOLIVSA-N 184.279 1.721 30 50 ADEA COc1cccc([C@H](N)CC#N)c1 71497028 FWBCQFRVUFFVNI-SNVBAGLBSA-N 176.219 1.609 30 50 ADEA N#Cc1cc(C=O)c(F)cc1F 139865233 GNNBDUKGSPZDHS-UHFFFAOYSA-N 167.114 1.649 30 50 ADEA in-vitro CC(C)(C)OC(=O)C1CC(CC=O)C1 1535645498 HYSVXHMBEBCAIK-UHFFFAOYSA-N 198.262 1.943 30 50 ADEA C=CCCCN[C@H]1CNC[C@H]1CC 1875339403 IPRKPPDVGCSKLM-MNOVXSKESA-N 182.311 1.540 30 50 ADEA CCCCCCCO 1666984 BBMCTIGTTCKYKF-UHFFFAOYSA-N 116.204 1.949 30 50 ADEA endogenous,in-man O=CCCOCc1ccccc1 14506973 ANSYAMHYCYOWAW-UHFFFAOYSA-N 164.204 1.792 30 50 ADEA in-vitro N#Cc1cccc(F)c1C(=O)O 16159794 KBJBENDDHRHXIK-UHFFFAOYSA-N 165.123 1.396 30 50 ADEA in-vitro C[C@H](N)c1ccc(C#N)cc1 22178568 CANLULJYEHSQFU-ZETCQYMHSA-N 146.193 1.578 30 50 ADEA in-vitro O=C[C@@H]1CCc2ccccc2C1=O 36524799 UGOXYXBNKXBHAB-VIFPVBQESA-N 174.199 1.631 30 50 ADEA C=C(C)C(=O)OCc1ccco1 1081193 DWXAVNJYFLGAEF-UHFFFAOYSA-N 166.176 1.899 30 50 ADEA in-vitro c1ccc(COC[C@H]2CO2)cc1 2170164 QNYBOILAKBSWFG-JTQLQIEISA-N 164.204 1.602 30 50 ADEA N#CC1CCCC1 2560410 SVPZJHKVRMRREG-UHFFFAOYSA-N 95.145 1.700 30 50 ADEA in-vitro CC(C)=NC(C)C 31426676 UCJOAMOXKLJGST-UHFFFAOYSA-N 99.177 1.876 30 50 ADEA N#Cc1ccc(C=O)c(O)c1 84397764 DZETWSGVBUVPMH-UHFFFAOYSA-N 147.133 1.076 30 50 ADEA in-vitro CC1=COC[C@@H](C)C1=O 196614750 LXYQBTWDDNQNMX-ZCFIWIBFSA-N 126.155 1.126 30 50 ADEA C=C[C@@H]1CC[C@@H]2O[C@@H]2C1 4528540 SLJFKNONPLNAPF-GJMOJQLCSA-N 124.183 1.740 30 50 ADEA in-vitro Cc1cc(CC#N)no1 36108798 FMCBKOOPDBRCGZ-UHFFFAOYSA-N 122.127 1.049 30 50 ADEA in-vitro CC(=O)OC1=CC(=O)CC(C)(C)C1 44143648 WGGDGBXWGGLQAW-UHFFFAOYSA-N 182.219 1.823 30 50 ADEA O=C1/C(=C\O)[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32 216394040 QTYMCERUYGIAAK-NETKLTLHSA-N 174.199 1.615 30 50 ADEA C=CCNCc1ccccn1 6855945 QWYUXVMDZOWGNV-UHFFFAOYSA-N 148.209 1.357 30 50 ADEA in-vitro C=C(C[C@@H](O)C(C)C)[C@@H](C)CO 43199113 RIGJQFNHPBZSPU-VHSXEESVSA-N 172.268 1.578 30 50 ADEA C#CC1CCC2(CC1)OCCO2 140613224 KLQRERRXSGHFPC-UHFFFAOYSA-N 166.220 1.553 30 50 ADEA C#Cc1ccc2cn[nH]c2c1 142179644 WTJDLSYQMAUZMZ-UHFFFAOYSA-N 142.161 1.544 30 50 ADEA N#Cc1cccc2cc(O)cnc12 199340351 BDIARZILFJGEDH-UHFFFAOYSA-N 170.171 1.812 30 50 ADEA N#CC1(c2cnccn2)CCCC1 260408869 LGBASFOENNEZTA-UHFFFAOYSA-N 173.219 1.812 30 50 ADEA COc1csc(C#N)c1OC 1535662353 MPLNOLIWNBOSLH-UHFFFAOYSA-N 169.205 1.637 30 50 ADEA C[C@]1(COCc2ccccc2)CO1 4800737 BPAMGLPHDPDNJE-NSHDSACASA-N 178.231 1.992 30 50 ADEA C=CCO/N=C\c1ccncc1C 33866934 CWVWILIKKMHQDN-WQLSENKSSA-N 176.219 1.927 30 50 ADEA COc1nccc(C#N)c1F 98178718 ZNGPCHNCEWFARD-UHFFFAOYSA-N 152.128 1.101 30 50 ADEA CC1(C)OB(c2ccoc2)OC1(C)C 169743738 KTBLRYUFNBABGO-UHFFFAOYSA-N 194.039 1.579 30 50 ADEA in-vitro CC1(C)OB(C2COC2)OC1(C)C 169747678 LBABXQQSDMILIX-UHFFFAOYSA-N 184.044 1.479 30 50 ADEA in-vitro C=C(CO)[Si](C)(C)C 169830103 ZTGDVJRUICBEED-UHFFFAOYSA-N 130.263 1.412 30 50 ADEA COc1cc(C#N)cc(OC)c1 161718 NVTHWSJNXVDIKR-UHFFFAOYSA-N 163.176 1.575 30 50 ADEA in-vitro N#Cc1nc(N)ccc1Br 66054787 FCGPVQQWFHMKPO-UHFFFAOYSA-N 198.023 1.298 30 50 ADEA in-vitro Cc1cc([N+](=O)[O-])c(C#N)cc1N 225503889 RFDGPPOWEUHVOA-UHFFFAOYSA-N 177.163 1.357 30 50 ADEA in-vitro SCCCCS 3860245 SMTOKHQOVJRXLK-UHFFFAOYSA-N 122.258 1.626 30 50 ADEA in-vitro CC1(C)CC(N)(C#N)CC(C)(C)N1 33943698 TUQXWQZFCWHWQR-UHFFFAOYSA-N 181.283 1.148 30 50 ADEA N#Cc1ccccc1CO 34109289 NWRXEGKWQXAEHC-UHFFFAOYSA-N 133.150 1.051 30 50 ADEA in-vitro COC(=O)[C@@H]1C(C)=CC(=O)C[C@H]1C 38292808 PFJHRKIZEPYPOQ-VXNVDRBHSA-N 182.219 1.331 30 50 ADEA in-vitro CC1=CC(=O)[C@@H]2CCC[C@@H]12 43214751 KQXVMZLQDJERBA-JGVFFNPUSA-N 136.194 1.932 30 50 ADEA N#Cc1cccc2nc(O)ccc12 238666167 XHYHIQQCVJMEBD-UHFFFAOYSA-N 170.171 1.812 30 50 ADEA C=C(C)CN1CCC[C@@](F)(CO)C1 307168480 VEEMNBKPFXRRBP-JTQLQIEISA-N 187.258 1.359 30 50 ADEA N#Cc1ccccc1N1CCOCC1 111846 KSUYFCSSOHFITQ-UHFFFAOYSA-N 188.230 1.395 30 50 ADEA in-vitro N#Cc1cnsc1 1618092 OCYPFRDEUKBLNI-UHFFFAOYSA-N 110.141 1.015 30 50 ADEA in-vitro C[C@@H](C#N)OC(=O)c1ccccc1 1726587 BZGABXLMIUKVPA-QMMMGPOBSA-N 175.187 1.755 30 50 ADEA in-vitro CN(C)N=C1CCCCC1 5081180 JMWQMSHGXKPKKN-UHFFFAOYSA-N 140.230 1.868 30 50 ADEA O=C1/C(=C\O)[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32 254734068 QTYMCERUYGIAAK-GREPGBTOSA-N 174.199 1.615 30 50 ADEA CC(C)(C#N)c1cncc(Cl)n1 1857785642 FPGVHYZXIGUEGV-UHFFFAOYSA-N 181.626 1.931 30 50 ADEA CCOc1ccccc1C#N 409265 DXTLCLWOCYLDHL-UHFFFAOYSA-N 147.177 1.957 30 50 ADEA in-vitro C#Cc1ccc(OC)c(OC)c1 2513046 UWSHHXXCHBLOFO-UHFFFAOYSA-N 162.188 1.685 30 50 ADEA in-vitro C=CCN(CC)CC 2563416 JWAJUTZQGZBKFS-UHFFFAOYSA-N 113.204 1.514 30 50 ADEA C[C@H]1CCCC[C@@]1(C#N)NC(N)=O 25720918 BYHYKRSIZARPQI-CBAPKCEASA-N 181.239 1.127 30 50 ADEA C#Cc1ccc(Br)nc1 39365251 WRORYOXBXUUDJL-UHFFFAOYSA-N 182.020 1.825 30 50 ADEA in-vitro C=C[C@]12[C@H]3[C@@H]4C[C@H]5[C@H]([C@H]1[C@H]53)[C@@H]42 252016305 VSFKHPHGUHFNTH-OGPSSVOUSA-N 144.217 1.930 30 50 ADEA N#Cc1c(O)nc(Cl)nc1Cl 601013379 MWXGHLKIKFGXGK-UHFFFAOYSA-N 189.989 1.361 30 50 ADEA CC(C)CCOC(=O)CS 5188468 WNMCXBGTMQTKEU-UHFFFAOYSA-N 162.254 1.506 30 50 ADEA N#Cc1ccc(C(=O)O)c(F)c1F 91297359 VJAVLRNWDQDQPP-UHFFFAOYSA-N 183.113 1.535 30 50 ADEA COc1ccc(/C(C)=N/O)c(O)c1 169459371 GQUJORHZPLENMC-UXBLZVDNSA-N 181.191 1.599 30 50 ADEA O=CCC1CC(F)(F)C1 217626769 CRKBNRQSAKCDPE-UHFFFAOYSA-N 134.125 1.621 30 50 ADEA CCCCCCC[C@H](O)CO 2044932 LJZULWUXNKDPCG-VIFPVBQESA-N 160.257 1.700 30 50 ADEA in-vitro CCOC(=O)C1CCC(=NO)CC1 35881988 DRENYNCPFOMTKK-UHFFFAOYSA-N 185.223 1.570 30 50 ADEA in-vitro CC1(C)CCC=CC1=O 36436734 KEYIROCHSRBPLS-UHFFFAOYSA-N 124.183 1.932 30 50 ADEA CC(=O)SCCCCC#N 45074619 QZCVGPWTKIYEIZ-UHFFFAOYSA-N 157.238 1.960 30 50 ADEA CN1CC/C(=N\O)[C@@H]2CCCC[C@H]21 216060738 VLFXIXTWZUYHAF-AQBGMCSDSA-N 182.267 1.711 30 50 ADEA COC(=O)Nc1snc(C)c1C#N 584883106 YSTYLPLMRNIDGJ-UHFFFAOYSA-N 197.219 1.502 30 50 ADEA C(=N/N=c1cc[nH]cc1)\c1ccncc1 1616000509 BKJMEOHUARGGRS-NTEUORMPSA-N 198.229 1.345 30 50 ADEA c1coc(COC[C@H]2CO2)c1 586611 RUGWIVARLJMKDM-QMMMGPOBSA-N 154.165 1.195 30 50 ADEA in-vitro COc1c(F)c(F)cc(C#N)c1F 2527482 JFKKSZAQWUIHBF-UHFFFAOYSA-N 187.120 1.984 30 50 ADEA in-vitro C=CC(=O)CCCCCC(=O)O 3074812 ULPCQFRHLZORMS-UHFFFAOYSA-N 170.208 1.777 30 50 ADEA FC(F)(F)[C@@]1(F)OC1(F)F 4266015 PGFXOWRDDHCDTE-PVQJCKRUSA-N 166.020 1.838 30 50 ADEA N#Cc1cc(O)cc([N+](=O)[O-])c1 16125177 QGVJKELIWFBDSC-UHFFFAOYSA-N 164.120 1.172 30 50 ADEA in-vitro C=C([C@H](C)O)[S@](=O)c1ccccc1 43198934 SBZUEMBHBVNKRV-ISVAXAHUSA-N 196.271 1.689 30 50 ADEA N#CCCNC(=O)c1ccc(O)cc1 54156735 AKQMWBVMAPIGSL-UHFFFAOYSA-N 190.202 1.036 30 50 ADEA N#Cc1n[nH]c2cc(F)ccc12 66322538 RRZPVSNDZPXMLN-UHFFFAOYSA-N 161.139 1.574 30 50 ADEA in-vitro CC(=O)/C(C)=C/O 100471347 GRYBUZVQFHGFHA-ONEGZZNKSA-N 100.117 1.037 30 50 ADEA N#Cc1ccc2sc(=O)[nH]c2c1 113987168 NPUVJAZRDVCYPZ-UHFFFAOYSA-N 176.200 1.461 30 50 ADEA N#CCc1ccc(N)cc1 152526 YCWRFIYBUQBHJI-UHFFFAOYSA-N 132.166 1.335 30 50 ADEA in-vitro N#Cc1cccc([N+](=O)[O-])c1 164477 RUSAWEHOGCWOPG-UHFFFAOYSA-N 148.121 1.466 30 50 ADEA in-vitro CCOC(=O)[C@H](C#N)[C@H](C)CC 1723598 INPSAVANRKDAJY-HTQZYQBOSA-N 169.224 1.735 30 50 ADEA in-vitro CCOC(OCC)[C@@H](C)CC#N 3132266 LPLGFLSKGGGEEM-QMMMGPOBSA-N 171.240 1.935 30 50 ADEA CCOC(=O)[C@@H]1CCC(=O)C=C1C 4521683 VLTANIMRIRCCOQ-SECBINFHSA-N 182.219 1.475 30 50 ADEA in-vitro N#Cc1ccc(F)c([N+](=O)[O-])c1F 91252294 HESWWHRCQMLPFT-UHFFFAOYSA-N 184.101 1.745 30 50 ADEA in-vitro C=C1CC1 250535280 XSGHLZBESSREDT-UHFFFAOYSA-N 54.092 1.336 30 50 ADEA C=C/C(O)=N/Cc1nc(C2CC2)n[nH]1 328600769 ZRAZQXMECSKHTM-UHFFFAOYSA-N 192.222 1.325 30 50 ADEA C=C(C)C(=O)NCc1ccccc1 2149796 CEBFLGHPYLIZSC-UHFFFAOYSA-N 175.231 1.879 30 50 ADEA C1CC[C@H]2O[C@H]2C1 5082817 ZWAJLVLEBYIOTI-OLQVQODUSA-N 98.145 1.328 30 50 ADEA in-vitro N#C[C@H]1C=CC(c2cccnc2)=NC1=O 30822740 AIQNTPHAHIXCJG-MRVPVSSYSA-N 197.197 1.107 30 50 ADEA COc1ccc(CC#N)cc1N 39136001 YUIWQPIVNWVTOU-UHFFFAOYSA-N 162.192 1.343 30 50 ADEA in-vitro C/C(=N\O)c1ccccc1O 96341898 JZXBPZWZZOXDFB-RMKNXTFCSA-N 151.165 1.590 30 50 ADEA in-vitro CCn1cc(/C=N/O)c(C)n1 100155191 HVJYOIRAMKJIPW-XBXARRHUSA-N 153.185 1.020 30 50 ADEA in-vitro C=CC[N@+]1(C)C[C@@H](C)/C(=N\O)C[C@H]1C 252463225 ZUWREXCVCPYHJP-GQLGQCAKSA-O 197.302 1.878 30 50 ADEA CC1=CC(=O)C(C(C)C)=CC1=O 164367 KEQHJBNSCLWCAE-UHFFFAOYSA-N 164.204 1.667 30 50 ADEA endogenous,in-man c1coc(C/N=C2\CCCN2)c1 2638294 YIBQETDLKNIPMF-UHFFFAOYSA-N 164.208 1.562 30 50 ADEA N#Cc1ccnc(F)c1 12359106 DYQMGPSBUBTNJZ-UHFFFAOYSA-N 122.102 1.092 30 50 ADEA in-vitro C1=C[C@H]2O[C@H]2CCCC1 17003867 TWFJMNZBFSTTNG-SFYZADRCSA-N 124.183 1.884 30 50 ADEA Cc1c(C#N)cccc1C=O 39061543 XHNQNEOHJOFRCZ-UHFFFAOYSA-N 145.161 1.679 30 50 ADEA N#Cc1cccc(Cl)c1O 39234030 KAICFSLMBPZUME-UHFFFAOYSA-N 153.568 1.917 30 50 ADEA in-vitro C[C@H](CCc1ccccc1)C(=O)NO 275272 SUNMLPVOEXPESO-SECBINFHSA-N 193.246 1.761 30 50 ADEA O[C@H](C#CC1CC1)c1ccco1 281093 MSZRWYGWFXUTSC-SECBINFHSA-N 162.188 1.726 30 50 ADEA C(CC[C@@H]1CO1)C[C@@H]1CO1 1559937 LFKLPJRVSHJZPL-HTQZYQBOSA-N 142.198 1.344 30 50 ADEA in-vitro Cc1ccccc1CC=O 2015869 ACHWKVVBZRANAV-UHFFFAOYSA-N 134.178 1.736 30 50 ADEA CC(=O)OC(C)(C)CCC=O 71602805 CCVZQYSFWDNPSH-UHFFFAOYSA-N 158.197 1.307 30 50 ADEA in-vitro C#Cc1nccnc1Cl 72265849 JUAUUZGANIEVSA-UHFFFAOYSA-N 138.557 1.111 30 50 ADEA in-vitro CO[C@]1(C=O)CC[C@@H](C)C1 238416168 HKRRDJMGAKJMMW-HTQZYQBOSA-N 142.198 1.391 30 50 ADEA C[C@H](NCC#N)c1c(F)cncc1F 306322636 CGJUCZVQZIYYPM-LURJTMIESA-N 197.188 1.534 30 50 ADEA N#CCC(=O)c1ccco1 157314 RZNSHBXVTAHWPP-UHFFFAOYSA-N 135.122 1.376 30 50 ADEA in-vitro COc1cccc(CC#N)c1O 1565888 HGPGOFBJMBBPAX-UHFFFAOYSA-N 163.176 1.467 30 50 ADEA in-vitro N#Cc1ccccc1-n1cccn1 4277301 FMURBLXVPMFBMG-UHFFFAOYSA-N 169.187 1.744 30 50 ADEA in-vitro C#CCOc1cccc([C@@H](C)N)c1 37698182 ZOQWYVSXOPJBGL-SECBINFHSA-N 175.231 1.718 30 50 ADEA CCOC(=O)C1(C#N)CC=CC1 38324889 RDIIJCALQSVZDW-UHFFFAOYSA-N 165.192 1.409 30 50 ADEA in-vitro N#Cc1cc(Cl)ncn1 44116735 AJRPBTWNTZPVSO-UHFFFAOYSA-N 139.545 1.002 30 50 ADEA in-vitro N#CCc1nc(-c2ccccn2)no1 45893611 CNPBUCWFPVJOJE-UHFFFAOYSA-N 186.174 1.198 30 50 ADEA N#Cc1c[nH]c2nc(Cl)ncc12 80779542 LSXHKYDDAIAILE-UHFFFAOYSA-N 178.582 1.483 30 50 ADEA C=CC[N@+]1(C)C[C@@H](C)/C(=N\O)C[C@@H]1C 252463224 ZUWREXCVCPYHJP-AJZMTHSBSA-O 197.302 1.878 30 50 ADEA O=C[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@@H]12 1775956799 XKKCDFGCBUTNRJ-OFPUPOEVSA-N 136.194 1.477 30 50 ADEA N#Cc1ncccc1C(F)(F)F 20286574 RDEFTHKSTLWCEU-UHFFFAOYSA-N 172.109 1.972 30 50 ADEA in-vitro CN(C)/C=C/C(=O)/C=C/c1ccco1 66324825 STTKYJIVUBORTF-BSWSSELBSA-N 191.230 1.937 30 50 ADEA Cc1nc(C#N)n2ccccc12 75847132 MSWPOTIFYITNIL-UHFFFAOYSA-N 157.176 1.514 30 50 ADEA CCc1nc2c(n1O)CCC/C2=N\O 108526585 KZDGJIHPZZNGLV-IZZDOVSWSA-N 195.222 1.197 30 50 ADEA COC(=O)N1C[C@H]2CC[C@H]1[C@H](C#N)C2 253393451 PEOTWIGAGRITRR-CIUDSAMLSA-N 194.234 1.377 30 50 ADEA COc1cccc([C@@]2(C)O[C@H]2C#N)c1 306554211 KBPMNTFAXVKCDP-WDEREUQCSA-N 189.214 1.833 30 50 ADEA CC(C)CCNC(=O)CC#N 1615099 SXJHYGNZLJOCMK-UHFFFAOYSA-N 154.213 1.062 30 50 ADEA O=C1C=CC(=O)c2ncccc21 1648910 NVJSPQCVDHGYRE-UHFFFAOYSA-N 159.144 1.017 30 50 ADEA in-vitro Cc1cc(=O)n2ccccc2c1C#N 3310801 SCJCLTCLYYYMGS-UHFFFAOYSA-N 184.198 1.480 30 50 ADEA O=C1C=CC(=O)c2cc(CO)ccc21 6094026 NOHJZBWIKAMVBD-UHFFFAOYSA-N 188.182 1.114 30 50 ADEA COc1ccccc1/C(C)=N\O 14442422 DIKCFMMRNVHRSS-YFHOEESVSA-N 165.192 1.893 30 50 ADEA N#Cc1cc(N)cs1 39403503 IAWDYANXQRLQKR-UHFFFAOYSA-N 124.168 1.202 30 50 ADEA in-vitro N#CCc1ccc([N+](=O)[O-])nc1 63046424 OBYRLCRDBFCKHJ-UHFFFAOYSA-N 163.136 1.056 30 50 ADEA C=C/C(O)=N/[C@H](C)[C@H](C)n1cncn1 328600185 WMCRWIAEMLISLV-SFYZADRCSA-N 194.238 1.370 30 50 ADEA COc1cccc(/C(C)=N/N)c1F 606241679 VDRCJTUDWRESEW-WUXMJOGZSA-N 182.198 1.517 30 50 ADEA N#Cc1cc([N+](=O)[O-])cc(Cl)c1N 4283327 XVYNBLCPQVDRCH-UHFFFAOYSA-N 197.581 1.702 30 50 ADEA in-vitro C[C@@H](S)[C@@H](C)S 4501351 TWWSEEHCVDRRRI-QWWZWVQMSA-N 122.258 1.623 30 50 ADEA endogenous,in-man CCC1=C(O)C(=O)CC1 25695693 JHWFWLUAUPZUCP-UHFFFAOYSA-N 126.155 1.571 30 50 ADEA endogenous,in-man N#Cc1cc(O)cc(Cl)c1 36533509 GHYUOOZZOMUNSY-UHFFFAOYSA-N 153.568 1.917 30 50 ADEA in-vitro N#Cc1cccc([S@](=O)O)c1 113553422 AURMZIJRHUXOOA-UHFFFAOYSA-N 167.189 1.139 30 50 ADEA COB(OC)c1c(C)cc(C)cc1C 196022040 NCEUIABFEQHUQB-UHFFFAOYSA-N 192.067 1.600 30 50 ADEA C1C[C@@H]2O[C@@H]2CC[C@H]2C[C@H]12 196393460 JXZWFEFBDGBUGO-XSPKLOCKSA-N 138.210 1.964 30 50 ADEA C[C@@H]1CCC(=O)C[C@@H]1N(C)CCC#N 725360175 IIVAROSWETVTCT-KOLCDFICSA-N 194.278 1.590 30 50 ADEA N#Cc1ccc(-n2ccnc2)cc1 158893 GYFGZFJGMRRTTP-UHFFFAOYSA-N 169.187 1.744 30 50 ADEA in-vitro N#Cc1ccc2nc(N)sc2c1 3676523 GDFCZZHSWGWCHP-UHFFFAOYSA-N 175.216 1.750 30 50 ADEA in-vitro CCOC(=O)c1ccc(C#N)c(F)c1 12336553 OEYSQQVQGGLOQP-UHFFFAOYSA-N 193.177 1.874 30 50 ADEA in-vitro CCCNC(=O)c1ccc(C#N)cc1 12872670 RLFJQXGIIOLVKI-UHFFFAOYSA-N 188.230 1.698 30 50 ADEA CCCCOS(=O)(=O)C1CC1 38916330 VWGWOTXVWXTFMB-UHFFFAOYSA-N 178.253 1.295 30 50 ADEA in-vitro N#CCc1cccnc1Br 98179898 ZELUAAXEWIYSLH-UHFFFAOYSA-N 197.035 1.910 30 50 ADEA c1ccc(CN2C[C@H]3O[C@@H]3C2)cc1 108530518 SOOHWZBGWRAMJJ-GHMZBOCLSA-N 175.231 1.270 30 50 ADEA in-vitro C[C@@H]1[C@@H](C=O)[C@@H]1C1CC1 225479498 XCQPMRZCCKATIP-NJUXHZRNSA-N 124.183 1.477 30 50 ADEA N#Cc1n[nH]c2nc(Cl)ccc12 238535121 FRCUAOOXSYSEOS-UHFFFAOYSA-N 178.582 1.483 30 50 ADEA N#Cc1ccc(N)cc1C#N 389586 RRCAJFYQXKPXOJ-UHFFFAOYSA-N 143.149 1.012 30 50 ADEA in-vitro N#CC1C=CC=CC=C1 2556987 LADCKIXFXIKHQM-UHFFFAOYSA-N 117.151 1.808 30 50 ADEA in-vitro C=C(C)CNC(=O)OCC 3121809 MWJLFRXTGYTJPE-UHFFFAOYSA-N 143.186 1.309 30 50 ADEA CO/C(=N\C(C)C)NC(C)C 13139292 PUVRRPLSJKDMKH-UHFFFAOYSA-N 158.245 1.395 30 50 ADEA in-vitro C=C[C@]12[C@@H]3[C@H]4[C@@H]5C[C@H]([C@H]43)[C@@H]1[C@@H]52 251919613 AECNVNHSMYWLCL-CFLQMZLRSA-N 144.217 1.930 30 50 ADEA CC1(C)OB(CC2COC2)OC1(C)C 642881949 JJISZIVZKQQSSC-UHFFFAOYSA-N 198.071 1.725 30 50 ADEA N#Cc1cc(F)c(F)nc1F 2540462 SSRFMDDZODUAJG-UHFFFAOYSA-N 158.082 1.371 30 50 ADEA in-vitro CC(C)NC(=O)c1cccc(C#N)c1 13020862 RPELRXQGKOWZPC-UHFFFAOYSA-N 188.230 1.696 30 50 ADEA Cc1ccc(/C(N)=N\O)cc1F 15440411 RCNTZYAQXVFCBQ-UHFFFAOYSA-N 168.171 1.229 30 50 ADEA in-vitro C=CC1(OCCOC)CC1 45074637 YIUPAIQJWAOJKD-UHFFFAOYSA-N 142.198 1.368 30 50 ADEA CC/C(=N\O)c1ccc(O)c(OC)c1 100516457 NUXKXNFSANJLNY-DHZHZOJOSA-N 195.218 1.989 30 50 ADEA N#CC[C@H](Cc1ccccc1)C(=O)O 137944731 JASCHYSULDWZBI-SNVBAGLBSA-N 189.214 1.844 30 50 ADEA C[Si](C)(C)C#Cc1cnccn1 196398345 FJLRRLAPCIWMIR-UHFFFAOYSA-N 176.295 1.706 30 50 ADEA Cc1ccc(C#N)c(C#N)c1 403395 MDXGRFMFORMPGT-UHFFFAOYSA-N 142.161 1.738 30 50 ADEA C=C1c2ccc(C#N)cc2CC[C@@H]1O 43199140 SXVZORGUCUPGBG-LBPRGKRZSA-N 185.226 1.879 30 50 ADEA C/C(=C\C(=O)c1ccccn1)N(C)C 100126642 GOTBUKNFUAHDLE-CMDGGOBGSA-N 190.246 1.730 30 50 ADEA CC(C)(C)[C@H]1CO1 2169134 HEAYDCIZOFDHRM-RXMQYKEDSA-N 100.161 1.431 30 50 ADEA in-vitro Cc1nn(-c2ccccc2)c(N)c1C#N 1022285 VWOYPUVIGCTVSC-UHFFFAOYSA-N 198.229 1.635 30 50 ADEA in-vitro Cn1nc(C#N)c2ccccc21 1725911 XXPCFXLOLXYNRI-UHFFFAOYSA-N 157.176 1.445 30 50 ADEA in-vitro N#C[C@H]1Cc2ccccc21 2140856 FJIDKRPZJBUHME-MRVPVSSYSA-N 129.162 1.850 30 50 ADEA C#Cc1cc(F)ccc1N 34604176 PYMOBOZQTNLAHX-UHFFFAOYSA-N 135.141 1.389 30 50 ADEA N#Cc1ccnc(Cl)c1F 88611544 QAOWEVASRZNFBJ-UHFFFAOYSA-N 156.547 1.746 30 50 ADEA in-vitro N#Cc1cc([N+](=O)[O-])c(O)cc1F 97447159 YLRYYSYQJNBSMX-UHFFFAOYSA-N 182.110 1.311 30 50 ADEA in-vitro CSc1ccc(C#N)nc1 114092357 SWCWUMYYZJHKIN-UHFFFAOYSA-N 150.206 1.675 30 50 ADEA C#Cc1ccc(C(=N)OC)nc1 1535642279 CPVNTUDHPSUPHY-UHFFFAOYSA-N 160.176 1.035 30 50 ADEA N#CCn1cnc2ccccc21 4137091 XLOWJKLTSYXFME-UHFFFAOYSA-N 157.176 1.560 30 50 ADEA in-vitro C[C@@H]1CC=CC[C@H]1C=O 4786429 BOPCAWBPVSVBMM-SFYZADRCSA-N 124.183 1.788 30 50 ADEA COc1ccc(CC#N)nc1 39050879 QAYAOQFXJDGJCW-UHFFFAOYSA-N 148.165 1.156 30 50 ADEA in-vitro C[C@H]1COCC[C@H]1C#N 166868320 KNGCBCDISSWKHZ-BQBZGAKWSA-N 125.171 1.183 30 50 ADEA in-vitro COCC1(C=O)CCCC1 219796580 PTVMSZMCUAZURD-UHFFFAOYSA-N 142.198 1.392 30 50 ADEA COC(=O)c1cccc(C#N)c1F 238401577 PZSUQLDWCGDHNO-UHFFFAOYSA-N 179.150 1.484 30 50 ADEA ON=Cc1ccc(-n2ccnc2)cc1 252364086 YFVQUIRFZRRYKD-UHFFFAOYSA-N 187.202 1.680 30 50 ADEA C/C=C/C(=O)N[C@@H]1CCCC[C@@H]1C#N 855556176 QRCLYAQZQKQTDM-CNZCLXAMSA-N 192.262 1.761 30 50 ADEA N#Cc1cc([N+](=O)[O-])cs1 334382 GXABDNAYUIKCPQ-UHFFFAOYSA-N 154.150 1.528 30 50 ADEA in-vitro C[C@@]12CC=CC[C@H]1C(=O)C=C(O)C2=O 3132168 WHKVSXHSMLCVHY-WRWORJQWSA-N 192.214 1.553 30 50 ADEA C#C[C@H](O)C1CCCCC1 3642290 CMJHRFATHWISFN-VIFPVBQESA-N 138.210 1.561 30 50 ADEA in-vitro C(=N/Nc1ccccn1)\c1ccncc1 4982549 FDWJJPXBTJDKLS-NTEUORMPSA-N 198.229 1.923 30 50 ADEA Cc1cc(C#N)cnc1Cl 49581983 GKSKRJKZUDHSBZ-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA in-vitro C#CC1(C)CN(C(=O)OC(C)(C)C)C1 95743028 RABXYAIWJAIARE-UHFFFAOYSA-N 195.262 1.877 30 50 ADEA ON=C1C[C@H]2CC[C@H]1C2 252364649 RPGSLIJSBHTVPW-WDSKDSINSA-N 125.171 1.637 30 50 ADEA C=C(CC)Cn1cncc(F)c1=O 336257389 SVZXKSGZGUIWRP-UHFFFAOYSA-N 182.198 1.349 30 50 ADEA N#CCNc1ccc(C(=O)O)cc1 1668605 BYJDWVPJZIZFCW-UHFFFAOYSA-N 176.175 1.320 30 50 ADEA N/C(Cc1ccsc1)=N/O 2547398 LGPSLLXIJLFLIW-UHFFFAOYSA-N 156.210 1.037 30 50 ADEA in-vitro N#CCCNCc1cccnc1 19230156 QLXCYILNQJKHLM-UHFFFAOYSA-N 161.208 1.085 30 50 ADEA N#C[C@@H]1OC(=O)c2ccccc21 38220343 PUIVIZQHTBRFTR-QMMMGPOBSA-N 159.144 1.422 30 50 ADEA C#C[C@@H]1CCCOC1 91365482 DTLSLEAJHZFBHX-SSDOTTSWSA-N 110.156 1.046 30 50 ADEA ON=C(Cl)c1ccncc1 252537731 MDPQIKOFLZQPLB-UHFFFAOYSA-N 156.572 1.456 30 50 ADEA O=C(C[n+]1ccncc1)c1ccccc1 1595182 FGNAMIHUQOYKRC-UHFFFAOYSA-N 199.233 1.252 30 50 ADEA CCCCCCCCS(N)(=O)=O 1602583 QWOKKHXWFDAJCZ-UHFFFAOYSA-N 193.312 1.635 30 50 ADEA CCCCCCCNC(N)=O 2006206 LDNJCDRFTFLQLF-UHFFFAOYSA-N 158.245 1.625 30 50 ADEA CCC#CC[C@@H](C)O 2390323 CXVIEBMEWKSONY-SSDOTTSWSA-N 112.172 1.171 30 50 ADEA in-vitro CCCCOC(=O)CCS 4271692 MGFFVSDRCRVHLC-UHFFFAOYSA-N 162.254 1.650 30 50 ADEA CCC(=O)/C(C)=C/OC 25695600 AIFFWMXMBCHYFL-AATRIKPKSA-N 128.171 1.516 30 50 ADEA C[C@@H]1CCC(=O)/C(=C/N(C)C)C1 72406670 IGJYUSLWISTZLQ-KGOFQHAKSA-N 167.252 1.821 30 50 ADEA Cc1ccc(C(C=O)C=O)cc1 100000512 TXQHUJPDCFREEC-UHFFFAOYSA-N 162.188 1.476 30 50 ADEA in-vitro COCC#C[Si](C)(C)C 195984151 CIJYVJDLABJUCX-UHFFFAOYSA-N 142.274 1.514 30 50 ADEA in-vitro N#Cc1c(Cl)nc2sccn12 1575753 AZVXNMOQCHVDQG-UHFFFAOYSA-N 183.623 1.921 30 50 ADEA in-vitro Cn1cc(Cl)cc1C#N 238545164 WDPIWBVBOALYLQ-UHFFFAOYSA-N 140.573 1.550 30 50 ADEA C=CC(=C)C 1699876 RRHGJUQNOFWUDK-UHFFFAOYSA-N 68.119 1.749 30 50 ADEA endogenous,in-man CC[C@H](S)C(C)=O 4802621 SZECUQRKLXRGSJ-YFKPBYRVSA-N 118.201 1.284 30 50 ADEA endogenous,in-man N#Cc1ccc(C2CCNCC2)nc1 118356158 JORZHHDRTSLFNO-UHFFFAOYSA-N 187.246 1.420 30 50 ADEA N#Cc1ccc(F)cc1F 159425 LJFDXXUKKMEQKE-UHFFFAOYSA-N 139.104 1.836 30 50 ADEA C=CCC[C@H](C)O 2003061 LNPNXWKVAFKIBX-LURJTMIESA-N 100.161 1.333 30 50 ADEA in-vitro C[C@]1(O)C(=O)C=Cc2ccccc21 2143341 BIFHWLQPOGDRGR-LLVKDONJSA-N 174.199 1.490 30 50 ADEA CC(C)(C)OC(=O)N1CC[C@@H]1C=O 2511701 UEGGEIJWHPDPLL-SSDOTTSWSA-N 185.223 1.195 30 50 ADEA in-vitro N#CCOc1cc(F)cc(F)c1 15442723 REGNRTITFABROP-UHFFFAOYSA-N 169.130 1.867 30 50 ADEA CCCO/N=C(\C)c1ccc[n+]([O-])c1 38174431 IBMKTSHVTYBIED-PKNBQFBNSA-N 194.234 1.471 30 50 ADEA C[C@H]1CCC/C(=C\O)C1=O 71786110 PRSLDITYOZTECZ-YXXZKMSWSA-N 140.182 1.817 30 50 ADEA Cn1cccc1CC#N 2242708 ROSYAUHHRKAPHX-UHFFFAOYSA-N 120.155 1.091 30 50 ADEA N#Cc1ccc(C#N)c(F)c1 6091821 DULBJBXBNLVFBI-UHFFFAOYSA-N 146.124 1.569 30 50 ADEA COC(=O)c1ccc(C#N)c(F)c1 14989354 AHJLHWRWDRCIKO-UHFFFAOYSA-N 179.150 1.484 30 50 ADEA in-vitro N#CC[C@H]1CCCOC1 33414694 XSWUJVPKHBPWCO-SSDOTTSWSA-N 125.171 1.327 30 50 ADEA in-vitro CSc1ncc(C#N)cn1 35322964 NCVUCROTSCMJDI-UHFFFAOYSA-N 151.194 1.070 30 50 ADEA in-vitro N#Cc1ccc(C#N)c2nsnc12 38885704 POMSJEIURSYOHQ-UHFFFAOYSA-N 186.199 1.435 30 50 ADEA in-vitro COC(=O)c1ccccc1NCC#N 39083603 CNYPOHOEZKXXEI-UHFFFAOYSA-N 190.202 1.409 30 50 ADEA CC(=O)O[C@@H](C#N)c1cccnc1 65336814 JMDAZKUSHBEHOY-VIFPVBQESA-N 176.175 1.209 30 50 ADEA N#CC[C@H]1CCCCN1 72231515 NFZNSNZSCQCOCU-SSDOTTSWSA-N 124.187 1.042 30 50 ADEA in-vitro C=CCC1(O)CCC2(CC1)OCCO2 86716128 DBHXKOZLRRQGME-UHFFFAOYSA-N 198.262 1.611 30 50 ADEA ON=C1CCOc2c(F)cccc21 252586211 OFOMMTJRFCSXNT-UHFFFAOYSA-N 181.166 1.787 30 50 ADEA N#C[C@@H]1C[C@@H]2CC[C@H](C1)N2 261506877 BXDHBYQLGINUKZ-RNLVFQAGSA-N 136.198 1.041 30 50 ADEA in-vitro N#Cc1cc(Cl)ccc1O 159885 XWQDMIXVAYAZGB-UHFFFAOYSA-N 153.568 1.917 30 50 ADEA in-vitro N#CCc1ccccc1C#N 388120 GKHSEDFDYXZGCG-UHFFFAOYSA-N 142.161 1.624 30 50 ADEA in-vitro C=CC[C@H](O)C(F)(F)F 8698314 LWFLVOBZYLXRMP-BYPYZUCNSA-N 140.104 1.486 30 50 ADEA N#Cc1ccnc(S)c1 22170385 JJUVMORPLVBMQL-UHFFFAOYSA-N 136.179 1.242 30 50 ADEA in-vitro C/C(=N\O)C(C)(C)C 100012199 UNSDDJQNHCSVSW-FNORWQNLSA-N 115.176 1.883 30 50 ADEA in-vitro N#Cc1ncc(C2CC2)[nH]1 206027910 RUKADWYKAGIPAF-UHFFFAOYSA-N 133.154 1.159 30 50 ADEA CC(=NO)C(C)(C)C 253624333 UNSDDJQNHCSVSW-UHFFFAOYSA-N 115.176 1.883 30 50 ADEA O=C[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H]21 1775956798 XKKCDFGCBUTNRJ-ABXGFROZSA-N 136.194 1.477 30 50 ADEA Cc1nc(C#N)c(NC2CC2)o1 1857799527 IQAKDCBMDSYPHU-UHFFFAOYSA-N 163.180 1.429 30 50 ADEA C#CCOC(=O)OC(C)(C)C 34408131 NUQPZBNXRLDURO-UHFFFAOYSA-N 156.181 1.571 30 50 ADEA C/C(=N/O)Nc1ccccc1C(=O)O 44124487 NJNGKVYRYLZRCG-UHFFFAOYSA-N 194.190 1.604 30 50 ADEA CCC1(C#N)CCNCC1 72362061 RDTAATZMSHBUDM-UHFFFAOYSA-N 138.214 1.290 30 50 ADEA CC[C@@]1(C)O[C@@H]1C#N 196713056 IMQWVSGGXYHAOF-PHDIDXHHSA-N 111.144 1.077 30 50 ADEA C#Cc1cccc(F)c1 2506732 PTRUTZFCVFUTMW-UHFFFAOYSA-N 120.126 1.807 30 50 ADEA in-vitro COc1ccc(NC(C)=O)cc1C#N 3075858 FFPZXFOMZFPDKH-UHFFFAOYSA-N 190.202 1.525 30 50 ADEA CC1(C)N=C2C(=[N+]1[O-])CCC/C2=N\O 13764628 MUVFRCUPJBUCEJ-IZZDOVSWSA-N 195.222 1.143 30 50 ADEA C#Cc1cc(Br)ccn1 71864090 IHWUEWABOVLRAW-UHFFFAOYSA-N 182.020 1.825 30 50 ADEA in-vitro COC(=O)[C@H](C=O)c1ccccc1F 601008708 YGPIWPCHSUOSLM-MRVPVSSYSA-N 196.177 1.281 30 50 ADEA C=CC[C@@H](O)C(=C)C 2169052 RXPIKCXXXVLDLD-SSDOTTSWSA-N 112.172 1.500 30 50 ADEA COc1cccc(C)c1C#N 32189391 ZZZIUEZLZGDVBG-UHFFFAOYSA-N 147.177 1.875 30 50 ADEA in-vitro Cc1c(F)cccc1NC(=O)CC#N 34797477 PHSBFMDIGVJVAP-UHFFFAOYSA-N 192.193 1.986 30 50 ADEA Cc1cc(C#N)cc(C)c1C(=O)O 143927261 DTIYQZWKQOIDBX-UHFFFAOYSA-N 175.187 1.873 30 50 ADEA C=CC[N@+]1(C)C[C@@H](C)C(=NO)C[C@H]1C 253488226 ZUWREXCVCPYHJP-GIPNMCIBSA-O 197.302 1.878 30 50 ADEA O=C[C@@H]1C[C@H]1C1CC(F)(F)C1 1857787132 IZZJXTGYOPVKOW-CAHLUQPWSA-N 160.163 1.867 30 50 ADEA CCCS 897490 SUVIGLJNEAMWEG-UHFFFAOYSA-N 76.164 1.326 30 50 ADEA endogenous,in-man N#CCOc1ccccc1C=O 2767029 YHZIVCGNCKDLCF-UHFFFAOYSA-N 161.160 1.401 30 50 ADEA in-vitro SCCc1ccncc1 4522278 VBAOEVKQBLGWTH-UHFFFAOYSA-N 139.223 1.554 30 50 ADEA in-vitro Cn1cc2cc(C#N)ccc2n1 36533290 HJOFLALMDZWZME-UHFFFAOYSA-N 157.176 1.445 30 50 ADEA N#C[C@]12CCCCC[C@H]1CNC2 1535539017 BGUDYWQYKOHLOX-UWVGGRQHSA-N 164.252 1.680 30 50 ADEA C#C[C@](C)(O)c1ccccc1 1673128 KSLSOBUAIFEGLT-JTQLQIEISA-N 146.189 1.527 30 50 ADEA N#CCCC[n+]1ccccc1 34874667 OAIDEDAQMFMQNC-UHFFFAOYSA-N 147.201 1.278 30 50 ADEA CC1(C)OB(c2ccco2)OC1(C)C 169747548 GWEWQKZABZXLJH-UHFFFAOYSA-N 194.039 1.579 30 50 ADEA in-vitro C=CC(=O)NC[C@H]1CCO[C@@H]1C(=C)C 1335287042 IHPFOQHXODEPNE-MWLCHTKSSA-N 195.262 1.270 30 50 ADEA N#Cc1cccc(CC(=O)O)c1 1442925 ZNXMNKGBHYVNNE-UHFFFAOYSA-N 161.160 1.185 30 50 ADEA in-vitro CCOC(=O)C[C@@H]1CCC/C1=N/O 102318503 RWIXTKZVZZNCCU-SGXDDJEGSA-N 185.223 1.570 30 50 ADEA C[Si](C)(C)CC#N 169743418 WJKMUGYQMMXILX-UHFFFAOYSA-N 113.236 1.848 30 50 ADEA C[C@@H]1[C@](F)(Cl)[C@]1(C)C=O 210411999 BGQNYUNPURGDDX-KVQBGUIXSA-N 150.580 1.746 30 50 ADEA C[C@@H](NC(=O)CC#N)c1ccccc1 2740676 RZFUCBLCIHIKHV-SECBINFHSA-N 188.230 1.777 30 50 ADEA in-vitro COc1cccc(OC[C@@H]2CO2)c1 19424947 UCGYCLBMTBEQQM-SNVBAGLBSA-N 180.203 1.473 30 50 ADEA in-vitro CCOC(=O)C#C[Si](C)(C)C 169743344 QRBKPHYAIRLCLK-UHFFFAOYSA-N 170.284 1.430 30 50 ADEA in-vitro C#C[C@H]1CCCCNC1 584883713 LYESWDLOQAMKCT-QMMMGPOBSA-N 123.199 1.009 30 50 ADEA CC[C@](C#N)(C(N)=O)c1ccccc1 262709 QKSRTQXCXWMMLG-LLVKDONJSA-N 188.230 1.343 30 50 ADEA in-vitro N#Cc1cc(C#N)cc(C#N)c1 331123 SGLGUTWNGVJXPP-UHFFFAOYSA-N 153.144 1.302 30 50 ADEA in-vitro C=CCOc1ccc(C(=O)O)cc1 2022960 DYDWKSVZHZNBLO-UHFFFAOYSA-N 178.187 1.950 30 50 ADEA in-vitro N#Cc1ccc(C(=O)O)s1 15827492 KAPWVQLXFIZKGS-UHFFFAOYSA-N 153.162 1.318 30 50 ADEA in-vitro N#CCC1CCC(=O)CC1 38915877 YFHHJMBGGMKSSE-UHFFFAOYSA-N 137.182 1.659 30 50 ADEA in-vitro N#Cc1cccc([N+](=O)[O-])c1F 85225034 LHCVWZUYSBZIKE-UHFFFAOYSA-N 166.111 1.606 30 50 ADEA CC1=CC=C(C(C)C)C(=O)/C1=N/O 102296836 VSMWHLYVRIMWBL-PKNBQFBNSA-N 179.219 1.928 30 50 ADEA O=C1/C(=C/O)[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32 254734071 QTYMCERUYGIAAK-NAWDQOENSA-N 174.199 1.615 30 50 ADEA C=CCNC(=O)Nc1cncc(F)c1 335701443 GYKRFHFOBWCDQT-UHFFFAOYSA-N 195.197 1.528 30 50 ADEA CC[C@](C)(O)C#CCN1CCCCC1 296347 HMZOQGZJOUNSBR-LBPRGKRZSA-N 195.306 1.637 30 50 ADEA CC#CC(C)C 2390350 SLMFWJQZLPEDDU-UHFFFAOYSA-N 82.146 1.666 30 50 ADEA in-vitro C#CCN[C@@H](C)Cc1ccccc1 3639353 UUFAJPMQSFXDFR-NSHDSACASA-N 173.259 1.840 30 50 ADEA in-vitro COc1ccc2c(c1)C/C(=N\O)C2=O 16997860 RYSYQAKPMLRTDL-PKNBQFBNSA-N 191.186 1.264 30 50 ADEA N#Cc1cccc(O)c1[N+](=O)[O-] 26422636 JELNXWUZFOQXGZ-UHFFFAOYSA-N 164.120 1.172 30 50 ADEA in-vitro O=C1C=C[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 100356430 USCIQHADNYEBHX-QHOPCYEYSA-N 146.189 1.564 30 50 ADEA CCOC(=O)c1ccc(C#N)c(N)c1 141781272 KALFCRPCHIPAAO-UHFFFAOYSA-N 190.202 1.317 30 50 ADEA N#Cc1ccco1 1668241 YXDXXGXWFJCXEB-UHFFFAOYSA-N 93.085 1.151 30 50 ADEA in-vitro CC(=O)/C=C/c1ccc[nH]1 2518984 ZCIZMFXGAJSYAJ-SNAWJCMRSA-N 135.166 1.617 30 50 ADEA N#CC[C@@H](O)c1ccccc1 2566594 HILDHWAXSORHRZ-SECBINFHSA-N 147.177 1.634 30 50 ADEA in-vitro N#C[C@H](F)C(F)(F)F 4290068 CFPAMJZAMYOJER-REOHCLBHSA-N 127.040 1.410 30 50 ADEA in-vitro CC1CCC(=NNC(N)=S)CC1 4366050 GRWTYCLFTCPLBX-UHFFFAOYSA-N 185.296 1.386 30 50 ADEA Cc1cncc(C#N)c1 8294945 VDWQWOXVBXURMT-UHFFFAOYSA-N 118.139 1.262 30 50 ADEA in-vitro OCCC#CCCO[C@@H]1CCCCO1 1721987 QMQGBJJCXLMPNY-NSHDSACASA-N 198.262 1.306 30 50 ADEA COc1ccc(NC(=O)CC#N)cc1 3883649 VFDUTASVNHKUJM-UHFFFAOYSA-N 190.202 1.547 30 50 ADEA in-vitro C=CCn1nc2ccccc2n1 5283207 UHFALMMOJCUHQI-UHFFFAOYSA-N 159.192 1.617 30 50 ADEA C#C[C@@H](OC(N)=O)c1ccccc1 16090792 MTTYXGPMZKRTCI-SECBINFHSA-N 175.187 1.456 30 50 ADEA in-man O=C1CCC([C@H]2CCC[C@@H]2O)=C1O 19862226 HLUJBRLSHLCCLR-SVRRBLITSA-N 182.219 1.322 30 50 ADEA C=CC[C@H](F)C(C)=O 34087494 LXAJQPAQDINXTH-LURJTMIESA-N 116.135 1.490 30 50 ADEA N#CC1CC(C#N)CC(C#N)C1 34545679 VMUOSHREZKXCIV-UHFFFAOYSA-N 159.192 1.590 30 50 ADEA in-vitro C#Cc1ccc(F)cc1C=O 95828973 ROFSWUCLZSEGKY-UHFFFAOYSA-N 148.136 1.620 30 50 ADEA in-vitro C[C@@H]1C=CC(=O)CC1 114546368 RKSNPTXBQXBXDJ-ZCFIWIBFSA-N 110.156 1.542 30 50 ADEA COC(=O)c1c(C)cc(C#N)cc1C 216189525 JQSHRNMCKKEPOV-UHFFFAOYSA-N 189.214 1.962 30 50 ADEA CC(=O)/C(C(=N)C(F)(F)F)=C(\C)N 238035801 PRAMJIBEGLUCFE-JBJCKUAGSA-N 194.156 1.390 30 50 ADEA N#Cc1cc(CO)ccc1F 2243242 OOVBMNHJMJKTRH-UHFFFAOYSA-N 151.140 1.190 30 50 ADEA in-vitro O=C(O)[C@H](S)c1ccccc1 12375962 QYIGFZOHYGYBLX-SSDOTTSWSA-N 168.217 1.742 30 50 ADEA in-vitro C=CCN(CC=C)CC=C 1665016 VPYJNCGUESNPMV-UHFFFAOYSA-N 137.226 1.846 30 50 ADEA in-vitro CC1=C(C)C(=O)C(Cl)=CC1=O 3051888 XQZPZKPEWGKVJW-UHFFFAOYSA-N 170.595 1.597 30 50 ADEA C=C(C[C@@H](O)C(C)C)[C@H](C)CO 43199115 RIGJQFNHPBZSPU-NXEZZACHSA-N 172.268 1.578 30 50 ADEA N#Cc1c(O)cc(F)cc1F 75926727 JFDPPOHMSFGSLN-UHFFFAOYSA-N 155.103 1.542 30 50 ADEA in-vitro COC(=O)[C@H]1CCC(=O)C=C1C 100285506 AGOJIHXCXNTMPM-QMMMGPOBSA-N 168.192 1.085 30 50 ADEA C=C(CO)Oc1cnc(SC)nc1 392430 WRCBQKFJOUQNCF-UHFFFAOYSA-N 198.247 1.083 30 50 ADEA CCOP(=O)(C[C@@H]1CO1)OCC 1719380 FUKXIMRHLZJUCG-ZETCQYMHSA-N 194.167 1.651 30 50 ADEA in-vitro CCO/C=C(\C(C)=O)C(=O)OCC 2048402 FNASCUBBFNCFQO-SOFGYWHQSA-N 186.207 1.059 30 50 ADEA C=CCCC(=O)OC 2522343 SHCSFZHSNSGTOP-UHFFFAOYSA-N 114.144 1.126 30 50 ADEA endogenous,in-man COCOc1ccccc1C#N 38582848 CAZBPZZSKGBVTE-UHFFFAOYSA-N 163.176 1.541 30 50 ADEA in-vitro N#CCc1cc(N)cc(F)c1 216650308 UKBRLOMWKQCBCA-UHFFFAOYSA-N 150.156 1.474 30 50 ADEA Cc1cc(Cl)nc(C#N)c1 40448558 OFGINIKEPIBBQN-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA in-vitro N#CC(=O)Nc1ccc(Cl)cc1 100063025 XOQKTYVULZMONL-UHFFFAOYSA-N 180.594 1.802 30 50 ADEA N#CC1C(=O)c2ccccc2C1=O 100102142 GKEKUQYTCADDSQ-UHFFFAOYSA-N 171.155 1.205 30 50 ADEA in-vitro Cc1c[nH]c2ncnc(C#N)c12 238557944 LTOMWSWQWHIXIS-UHFFFAOYSA-N 158.164 1.138 30 50 ADEA COc1ccc(C/C=N/O)c(O)c1 261494157 RFPWPUKIDFPPBL-BJMVGYQFSA-N 181.191 1.403 30 50 ADEA N#CCOc1cccc(F)c1 19425892 IPEUJNOWOPRARM-UHFFFAOYSA-N 151.140 1.728 30 50 ADEA in-vitro N#CC1(C(=O)O)CCCCC1 20433043 ISEJXQAAWBXLGB-UHFFFAOYSA-N 153.181 1.545 30 50 ADEA in-vitro C#Cc1ncc(Cl)cn1 79047841 LTPMEHQKKDZOOH-UHFFFAOYSA-N 138.557 1.111 30 50 ADEA in-vitro C=CC[N@+]1(C)C[C@H](C)C(=O)C[C@H]1C 245311401 PBLAJCVHPRXGKV-HOSYDEDBSA-N 182.287 1.616 30 50 ADEA N#C[C@]1(C(=O)O)C[C@H]1C(F)(F)F 1535476082 PKJHRVSFVVXNMT-NQXXGFSBSA-N 179.097 1.163 30 50 ADEA C=CC(F)(F)F 2031461 FDMFUZHCIRHGRG-UHFFFAOYSA-N 96.051 1.735 30 50 ADEA N#Cc1cc(C=O)ccc1F 2387262 MOFRJTLODZILCR-UHFFFAOYSA-N 149.124 1.510 30 50 ADEA in-vitro C=CCn1c(S)nnc1CC 2569115 XZBZKFSXOSSXLY-UHFFFAOYSA-N 169.253 1.315 30 50 ADEA COc1ccc(O)c(C#N)c1 2581331 ZFKRGDMEHBTPFN-UHFFFAOYSA-N 149.149 1.272 30 50 ADEA in-vitro C#Cc1ccc(OC)nc1 39049076 MQHVRXMDMIUWQJ-UHFFFAOYSA-N 133.150 1.072 30 50 ADEA in-vitro N#CCc1nccnc1Cl 85221122 QYOUXNLAVKGTBD-UHFFFAOYSA-N 153.572 1.196 30 50 ADEA in-vitro N#Cc1c(Cl)nsc1C(=O)O 140038170 OTGSSAYMYNTUSI-UHFFFAOYSA-N 188.595 1.366 30 50 ADEA CC(=N/O)/C(C)=N\N=C(C)/C(C)=N/O 170591396 PCJWXOPHXZGOHE-BIJRICHISA-N 198.226 1.523 30 50 ADEA Cc1cc(C)c(C#N)cn1 331080 BZIDYPIJVCEUIB-UHFFFAOYSA-N 132.166 1.570 30 50 ADEA in-vitro CC(C)(C)OCCC#N 1529076 YWWQFUDBRVWOJV-UHFFFAOYSA-N 127.187 1.715 30 50 ADEA in-vitro CCOC(CCC#N)OCC 2242672 DRZCPHGVEATLFR-UHFFFAOYSA-N 157.213 1.689 30 50 ADEA in-vitro CC(C)(C)OC(=O)NCCC#N 2577986 NORLFIHQJFOIGS-UHFFFAOYSA-N 170.212 1.425 30 50 ADEA in-vitro N#CCC(=O)Nc1sccc1C#N 6537073 SAOFQTLYFSBJSB-UHFFFAOYSA-N 191.215 1.472 30 50 ADEA in-vitro C#Cc1ccc(C(=O)OC)cc1 32299174 JPGRSTBIEYGVNO-UHFFFAOYSA-N 160.172 1.455 30 50 ADEA C=CCC1(C(=O)OCC)CCNCC1 42684240 ROYXOEDYIVTQDH-UHFFFAOYSA-N 197.278 1.495 30 50 ADEA N#Cc1cccc(C=O)c1[N+](=O)[O-] 98213429 HUGYRUWVKNAJOH-UHFFFAOYSA-N 176.131 1.279 30 50 ADEA CC1(C)C[C@@H](C#N)CCN1 211700110 GTEKSPGKRFEHRA-ZETCQYMHSA-N 138.214 1.288 30 50 ADEA N#Cc1ccc([N+](=O)[O-])cc1C#N 281541 NTZMSBAAHBICLE-UHFFFAOYSA-N 173.131 1.338 30 50 ADEA in-vitro CC(C)(C)[C@@H]1CO1 1583486 HEAYDCIZOFDHRM-YFKPBYRVSA-N 100.161 1.431 30 50 ADEA in-vitro CC(=O)N[C@](C)(C#N)c1ccccc1 3641739 ZACKFNNGIAQEBM-LLVKDONJSA-N 188.230 1.561 30 50 ADEA C#CCOc1ccc(OC)cc1C=O 5661268 MXTHNBAWXQTWJM-UHFFFAOYSA-N 190.198 1.520 30 50 ADEA in-vitro C[C@]1(C#N)CCCO1 5736228 ANKPAVMLGPOZOZ-ZCFIWIBFSA-N 111.144 1.079 30 50 ADEA in-vitro N#Cc1ccc(N2CCCC2)cn1 12370480 WBEGYGZFOINKIL-UHFFFAOYSA-N 173.219 1.553 30 50 ADEA in-vitro CN(C)/C=N/C(=O)c1ccccc1 100222086 DKWUEAZDXGFDFD-DHZHZOJOSA-N 176.219 1.417 30 50 ADEA in-vitro O=C[C@@H]1CCN(c2ccccc2)C1 202637925 TYHMTEXVWMSVFT-SNVBAGLBSA-N 175.231 1.712 30 50 ADEA C=CC[C@@]1(CN=[N+]=[N-])CCNC1=O 521400445 MQOORTQZMZKYIH-QMMMGPOBSA-N 180.211 1.379 30 50 ADEA COc1cccc(OC)c1C#N 164596 XHAHKSSLDJIEDH-UHFFFAOYSA-N 163.176 1.575 30 50 ADEA in-vitro CCOC(=O)[C@@H]1C(C)=CC(=O)C[C@@H]1C 393593 FMQHLVMBLLFWPK-WCBMZHEXSA-N 196.246 1.721 30 50 ADEA C=CC(O)(C1CC1)C1CC1 1638487 GIEXUCQVFSVKRE-UHFFFAOYSA-N 138.210 1.724 30 50 ADEA N#Cc1cccc(N2CCCC2=O)c1 19518718 WYBNXZKAPWZJRJ-UHFFFAOYSA-N 186.214 1.685 30 50 ADEA in-vitro N#Cc1cnc(Cl)cn1 30678538 GTYRFWMSDBGPTI-UHFFFAOYSA-N 139.545 1.002 30 50 ADEA in-vitro COc1cc(N)c(C#N)c(F)c1 116324232 RWFANFVLWPNXIQ-UHFFFAOYSA-N 166.155 1.288 30 50 ADEA C=CC[C@]1(C(=O)OCC)CCCNC1 222904009 ACRAKZKJOKCEEE-NSHDSACASA-N 197.278 1.495 30 50 ADEA O=C[C@]12C[C@@H]1CCC2(F)F 1857780748 KRJURXWMDFKBRH-NTSWFWBYSA-N 146.136 1.621 30 50 ADEA O/N=C/c1cnn(-c2ccccc2)c1 5685262 AHIWIYDSUFYRND-KPKJPENVSA-N 187.202 1.680 30 50 ADEA N#Cc1ccc(N)cc1F 16125829 FDUGOYTWYJZNNP-UHFFFAOYSA-N 136.129 1.280 30 50 ADEA in-vitro C=CCn1cnc(Cl)n1 96032230 DIYQRJHMWQHYBU-UHFFFAOYSA-N 143.577 1.118 30 50 ADEA C/C(=N\O)c1ccc(O)cc1O 100032746 FQPRUMXSHZSJGM-WEVVVXLNSA-N 167.164 1.296 30 50 ADEA biogenic,in-vitro CC#CC(=O)N[C@H](CC)c1cocn1 1875378577 GTLHUVFINXRRKX-MRVPVSSYSA-N 192.218 1.265 30 50 ADEA N#Cc1ccc(NC(=O)C2CC2)cc1 512446 FEQBTHABJHQQQI-UHFFFAOYSA-N 186.214 1.907 30 50 ADEA O=C[C@@H]1C[C@@H]1c1ccncc1 12370899 AAYIHILOKBYQEP-DTWKUNHWSA-N 147.177 1.384 30 50 ADEA in-vitro COc1ccc(C(=O)C#N)cc1 85910395 JIMIZSCETMDNEU-UHFFFAOYSA-N 161.160 1.401 30 50 ADEA in-vitro CN(C)/N=C/c1ccc(N(C)C)cc1 1716190 XTVVMOVNQMTDBQ-FMIVXFBMSA-N 191.278 1.648 30 50 ADEA CCCCCOC(=O)CC#N 2163491 OCJMNSVWIYIHRK-UHFFFAOYSA-N 155.197 1.633 30 50 ADEA CCCCOC(=O)CS 4501341 SKGVGRLWZVRZDC-UHFFFAOYSA-N 148.227 1.260 30 50 ADEA CC(=O)O[C@H](C)C#CCN1CCCC1 5005289 GLNOMJGBOBMJEL-SNVBAGLBSA-N 195.262 1.037 30 50 ADEA O=C1C=C[C@H](O)[C@@]23CCC[C@]12C3 101037074 ATHPMAXFQZZZIF-HGNGGELXSA-N 164.204 1.047 30 50 ADEA CSC1(C=O)CC1 148328724 STDVRFVMIDYUSW-UHFFFAOYSA-N 116.185 1.081 30 50 ADEA in-vitro CC(C)(C#N)[C@H]1CCCC1=O 238091670 IYCBWLCFUJHKSB-ZETCQYMHSA-N 151.209 1.905 30 50 ADEA N#Cc1ncc(Br)cc1O 238727455 STXULMQDCFXASR-UHFFFAOYSA-N 199.007 1.421 30 50 ADEA C=CCC[S@@](C)(=N)=O 1535542715 NELNGCGSWSWGHT-QMMMGPOBSA-N 133.216 1.239 30 50 ADEA N#CC(=O)c1ccccc1 59212891 GJQBHOAJJGIPRH-UHFFFAOYSA-N 131.134 1.393 30 50 ADEA in-vitro C1C[C@H]2[C@H]3[C@@H]4O[C@H]4[C@H]4[C@H]1[C@H]2[C@H]43 254715111 LVUSYDBNFBHXAG-CFIYQYFSSA-N 148.205 1.286 30 50 ADEA O=CC1([C@H]2CCCO2)CC1 686746521 LOJKLQBXKGPDPB-SSDOTTSWSA-N 140.182 1.145 30 50 ADEA CCc1nc(C)cn1CCC#N 12957943 UIDDPPKZYZTEGS-UHFFFAOYSA-N 163.224 1.668 30 50 ADEA in-vitro Oc1cccc2c1C[C@@H]1O[C@@H]1C2 139098069 PBXHQVCPIWPYOZ-ZJUUUORDSA-N 162.188 1.258 30 50 ADEA C/C(C/C(C)=N/O)=N/O 15835995 WBRYLZHYOFBTPD-XGXWUAJZSA-N 130.147 1.077 30 50 ADEA CN[C@H](C#N)c1ccco1 19984412 ARUNZPMWTFUJRU-ZCFIWIBFSA-N 136.154 1.064 30 50 ADEA in-vitro C=CC(C)(C)CO 39392034 ZLVDVZPJMSRRNO-UHFFFAOYSA-N 100.161 1.191 30 50 ADEA in-vitro c1ccc(CN2C[C@@H]3O[C@H]3C2)cc1 108530523 SOOHWZBGWRAMJJ-QWRGUYRKSA-N 175.231 1.270 30 50 ADEA in-vitro COC1(OC)CCC12CC(C=O)C2 1857780100 IQUFARFOXJSBSY-UHFFFAOYSA-N 184.235 1.365 30 50 ADEA CCOC(=O)[C@H]1CCC(=O)C=C1C 5457577 VLTANIMRIRCCOQ-VIFPVBQESA-N 182.219 1.475 30 50 ADEA in-vitro COc1ccn2ccnc2c1C#N 15021619 LILFJNZTHRZHSK-UHFFFAOYSA-N 173.175 1.215 30 50 ADEA in-vitro N#Cc1cccc(C=O)c1F 75926977 VMYGFQMBUCLOCJ-UHFFFAOYSA-N 149.124 1.510 30 50 ADEA in-vitro CCCCCC=O 1641021 JARKCYVAAOWBJS-UHFFFAOYSA-N 100.161 1.766 30 50 ADEA endogenous,in-man CC(C)(C)OC(=O)NCCS 4501371 GSJJCZSHYJNRPN-UHFFFAOYSA-N 177.269 1.441 30 50 ADEA in-vitro CCOC(=O)c1cc(C#N)ccn1 12336452 YJZQRRZEDGIEFC-UHFFFAOYSA-N 176.175 1.130 30 50 ADEA O=C[C@H]1C[C@@H]2C=C[C@H]1C2 12359048 AJIBZRIAUXVGQJ-GJMOJQLCSA-N 122.167 1.398 30 50 ADEA N#Cc1cc(F)c(F)cc1[N+](=O)[O-] 21304531 XEYAZDHOOLYSMN-UHFFFAOYSA-N 184.101 1.745 30 50 ADEA in-vitro C[C@@H](C#N)Nc1ccccc1C(=O)O 39083593 FOQDXYNJJGJFPS-ZETCQYMHSA-N 190.202 1.709 30 50 ADEA N#CCc1cccc(C=O)c1 48007982 BXYYEALGBJSZNM-UHFFFAOYSA-N 145.161 1.565 30 50 ADEA N#Cc1ccc(Cl)nc1N 59841096 DRPHIMYWMOWYFI-UHFFFAOYSA-N 153.572 1.189 30 50 ADEA in-vitro C[Si](C)(C)C#C[C@@H](O)C1CC1 169893717 CKDDJLLDFFRJLV-SECBINFHSA-N 168.312 1.638 30 50 ADEA C=C(C)C[C@@H](C)O 2508069 KPHPTSMXBAVNPX-ZCFIWIBFSA-N 100.161 1.333 30 50 ADEA C[C@@]12CC=CC[C@@H]1O2 34592326 ZZGMKTTUPBYCBO-NKWVEPMBSA-N 110.156 1.494 30 50 ADEA O=C1C=CC[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 104310465 PJKAPIZOUUVOFP-FTYOSLGDSA-N 160.216 1.954 30 50 ADEA COc1cc(C#N)c(Cl)cc1N 217508349 GKMMNRLLGCWRTM-UHFFFAOYSA-N 182.610 1.802 30 50 ADEA Cn1c(N=[N+]=[N-])nc(Cl)c1C=O 238538174 NDZYILNTBBNATM-UHFFFAOYSA-N 185.574 1.828 30 50 ADEA C#Cc1ccn([C@@H]2CC2(F)F)n1 1857778308 WZRMIMXUKLOKQD-SSDOTTSWSA-N 168.146 1.445 30 50 ADEA C[C@H]1CN/C(=N/c2ccccn2)S1 16609712 FOHCKWQLYKTEET-ZETCQYMHSA-N 193.275 1.794 30 50 ADEA N#Cc1cc2ccncc2[nH]1 238573792 PJPLHOOBFJSUFS-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA COC(=O)c1cc(C=NO)oc1C 252389698 KBDSPBBDGPFZMC-UHFFFAOYSA-N 183.163 1.183 30 50 ADEA C=CC1(C=O)CCOCC1 1775955386 PZUMXBICJQKMJC-UHFFFAOYSA-N 140.182 1.168 30 50 ADEA N#Cc1nccc(Cl)n1 44116755 AKONCVZBQYODEU-UHFFFAOYSA-N 139.545 1.002 30 50 ADEA in-vitro O=CC1(C(F)(F)F)CC1 95762236 QUWHGSSMZMPEGW-UHFFFAOYSA-N 138.088 1.528 30 50 ADEA O=CC1(c2ccccc2)COC1 148436205 WTCNCTTVWVSYBL-UHFFFAOYSA-N 162.188 1.154 30 50 ADEA C1=CCC[C@H]2O[C@@H]2CC1 1690624 YWFPXWMSGJXUFS-HTQZYQBOSA-N 124.183 1.884 30 50 ADEA in-vitro N#CCCOC[C@@H]1CCCO1 4403895 SXCCMCCJGSXUML-QMMMGPOBSA-N 155.197 1.096 30 50 ADEA CCC[C@@H](O)C#CCN1CCCCC1 5469801 XOPFRFKLELDPCW-GFCCVEGCSA-N 195.306 1.637 30 50 ADEA C=CCOC(=O)c1ccc(O)cc1 38324994 NVNSVQJVBIWZNM-UHFFFAOYSA-N 178.187 1.735 30 50 ADEA in-vitro N/N=C(\N)C1(c2ccccc2)CCC1 62782037 ZWYJLHATSNHMNR-UHFFFAOYSA-N 189.262 1.339 30 50 ADEA CC(=O)C1=CCCC1 96061904 SLNPSLWTEUJUGY-UHFFFAOYSA-N 110.156 1.686 30 50 ADEA Cc1cccc(NC(=O)C=NO)c1C 254303700 PRPGCAGEBHARKN-UHFFFAOYSA-N 192.218 1.702 30 50 ADEA CN1[C@H]2CCC[C@@H]1CC(=NO)C2 4889978 PUMZOLVVVUXXHJ-DTORHVGOSA-N 168.240 1.463 30 50 ADEA N#C[C@H]1CC(=O)N(c2ccccc2)C1 11894120 QSGXTFWAGZOORA-SECBINFHSA-N 186.214 1.563 30 50 ADEA in-vitro N#Cc1ccccc1C#N 388436 XQZYPMVTSDWCCE-UHFFFAOYSA-N 128.134 1.430 30 50 ADEA in-vitro N#CCCCN1CCCC1 2242709 OSDDDHPYSNZBPF-UHFFFAOYSA-N 138.214 1.386 30 50 ADEA in-vitro C#Cc1c(OC)cccc1OC 36533478 SDMBIXSWLMFUFH-UHFFFAOYSA-N 162.188 1.685 30 50 ADEA in-vitro Cc1c(F)ccc(C(=O)O)c1C#N 306799709 GQEZTOJCLRMOQR-UHFFFAOYSA-N 179.150 1.704 30 50 ADEA CC(C)(C)OC(=O)CC#N 1587814 BFNYNEMRWHFIMR-UHFFFAOYSA-N 141.170 1.242 30 50 ADEA in-vitro Cc1cc(O)ccc1C#N 1746320 PNQUZYVEQUGPPO-UHFFFAOYSA-N 133.150 1.572 30 50 ADEA in-vitro Cc1sc(N)c(C#N)c1CCC#N 12372143 LUGWCGHSHPOTSQ-UHFFFAOYSA-N 191.259 1.967 30 50 ADEA C#C[C@H](C)N1C(=O)c2ccccc2C1=O 32222592 SOGVFRFVTCHCLD-QMMMGPOBSA-N 199.209 1.304 30 50 ADEA in-vitro COc1nc(F)ccc1C#N 91301613 WPBPBGLVBBEGJN-UHFFFAOYSA-N 152.128 1.101 30 50 ADEA CCOC(=O)[C@H]1C[C@H]1CC#N 225650546 MANVJJFBBHUGPY-RQJHMYQMSA-N 153.181 1.099 30 50 ADEA in-vitro N#C[C@]12CCCCC[C@@H]1CNC2 1535539021 BGUDYWQYKOHLOX-ZJUUUORDSA-N 164.252 1.680 30 50 ADEA C=CC(=O)N[C@H](C#N)CC(F)(F)F 1875391673 RGVTXBNXGZBKGQ-YFKPBYRVSA-N 192.140 1.133 30 50 ADEA CC(C)(C)OC(=O)N1C[C@@H]2O[C@@H]2C1 12505481 NXZIGGBPLGAPTI-KNVOCYPGSA-N 185.223 1.005 30 50 ADEA CCOC(=O)[C@@H]1C=C[C@@H](/C=N/O)C1 43762809 FZVZFWMBGGUNRT-RPUWKKFESA-N 183.207 1.202 30 50 ADEA N#Cc1ccc(-c2ccccc2)[nH]c1=O 18088105 KTUZHAVCKLQHCN-UHFFFAOYSA-N 196.209 1.914 30 50 ADEA in-vitro C=CCNC(C)C 19091962 OWUBKHTYXCOYMM-UHFFFAOYSA-N 99.177 1.170 30 50 ADEA in-vitro N#Cc1cccc2c(=O)[nH]ccc12 33358957 KQUKHTDJZHDLBP-UHFFFAOYSA-N 170.171 1.400 30 50 ADEA in-vitro CCOC1=CC(=O)C[C@@H](C)C1 44491502 XCDJARVNEKGTFS-SSDOTTSWSA-N 154.209 1.906 30 50 ADEA COC(=O)c1ccc(OC)c(C#N)c1 128852 RYJSFYBJYKFNCF-UHFFFAOYSA-N 191.186 1.353 30 50 ADEA in-vitro C[C@]12CCC(=O)C=C1CCC2=O 162727 FNYAZSZTENLTRT-JTQLQIEISA-N 164.204 1.645 30 50 ADEA in-vitro N#Cc1cc(F)c(N)cc1Cl 77028740 TYJHYNUQJBQPQF-UHFFFAOYSA-N 170.574 1.933 30 50 ADEA COC(=O)c1ccc(C#N)c(Cl)c1 80441673 KDNFJYKKFLHZKZ-UHFFFAOYSA-N 195.605 1.998 30 50 ADEA in-vitro CC1(C)[C@H]2CC[C@@]1(C=O)C(=O)C2 100898064 DLKVHFJZTKTFRS-OIBJUYFYSA-N 166.220 1.581 30 50 ADEA in-vitro CCSc1nc(O)nc(C)c1C#N 307678406 KOKFGNGLDWHKOT-UHFFFAOYSA-N 195.247 1.474 30 50 ADEA N#C[C@@]12CCCCC[C@H]1CNC2 1535539018 BGUDYWQYKOHLOX-VHSXEESVSA-N 164.252 1.680 30 50 ADEA CO/N=C1\C(=O)N(C)c2ccccc21 86530 NDWGKGQZFFFRIM-LUAWRHEFSA-N 190.202 1.014 30 50 ADEA CCO/C=C(\C)C(=O)C(F)F 206221623 PPZYULBBIROIDR-SNAWJCMRSA-N 164.151 1.761 30 50 ADEA CC(=NO)c1ccncc1 253476030 OZJWWTXSMXGPMI-UHFFFAOYSA-N 136.154 1.280 30 50 ADEA C=CC1(C(=O)O)CCOCC1 1772717951 AWCXNDZURGFZTH-UHFFFAOYSA-N 156.181 1.054 30 50 ADEA C#Cc1ccc(C#N)cc1 2541504 LAGNMUUUMQJXBF-UHFFFAOYSA-N 127.146 1.540 30 50 ADEA in-vitro N#CC[C@H](C=O)C1CCCC1 95704809 RACAKYNWTLGEKL-SECBINFHSA-N 151.209 1.905 30 50 ADEA C[Si](C)(C)[C@H]1CO1 195755167 OANIPHLJXOOCID-YFKPBYRVSA-N 116.236 1.263 30 50 ADEA CC1(C)OB(CCCN)OC1(C)C 213592761 KOKDUKWVHWZLQD-UHFFFAOYSA-N 185.076 1.427 30 50 ADEA c1cnn(CC2C[C@@H]3O[C@H]3C2)c1 1535543833 WFYWETUDHRWVST-IUCAKERBSA-N 164.208 1.061 30 50 ADEA Cc1cnc(C#N)c(C)c1 7023447 MYBGPKXHLYUSQF-UHFFFAOYSA-N 132.166 1.570 30 50 ADEA in-vitro CN(C)NC1=CC(=O)CC(C)(C)C1 12417669 QNTKVYPREDLLLH-UHFFFAOYSA-N 182.267 1.326 30 50 ADEA C=C(C(=O)OC)[C@H](O)c1ccccc1 19835939 VZGOKIHNKHAORQ-JTQLQIEISA-N 192.214 1.449 30 50 ADEA N#Cc1ccc(C(=O)O)nc1Cl 91301708 ROPFRDWKBGCDEZ-UHFFFAOYSA-N 182.566 1.305 30 50 ADEA in-vitro O/N=C1\C[C@@H]2C=CC=C[C@H]3[C@H]2[C@@H]13 257345482 UJVAVIPXGGHSMT-PJMZEBESSA-N 161.204 1.825 30 50 ADEA O/N=C1\C[C@@H]2C=CC=C[C@@H]3[C@@H]1[C@@H]32 104278443 UJVAVIPXGGHSMT-KHWJJKOJSA-N 161.204 1.825 30 50 ADEA CCO[C@@H](C)O[C@@H](C#N)CC 3132427 ZTRNLMFWGZGTCI-HTQZYQBOSA-N 157.213 1.688 30 50 ADEA CN(C)CC/C(=N\O)c1ccccc1 4996995 AUKXQJSFWYBVFB-VAWYXSNFSA-N 192.262 1.817 30 50 ADEA C[C@@H](O)C/N=C/c1ccccc1 12341638 BTMWXMBVBRUMPM-FJUNDMEASA-N 163.220 1.486 30 50 ADEA C=CCC(CCC)(C(=O)O)C(=O)O 71774093 CRYLXRKXSREUEA-UHFFFAOYSA-N 186.207 1.518 30 50 ADEA CC(C)(C)[C@@]1(C)O[C@@H]1C#N 307376132 VESCPZYUACEXSK-SVRRBLITSA-N 139.198 1.714 30 50 ADEA CC12CC(C=O)(CCO1)C2 1772717867 CQWGOLOMMQCZAN-UHFFFAOYSA-N 140.182 1.145 30 50 ADEA CCCC1(C)C(C#N)(C#N)C1(C#N)C#N 390970 OUAQSPOCQDQFEV-UHFFFAOYSA-N 198.229 1.874 30 50 ADEA in-vitro CN(CC=O)C(=O)OC(C)(C)C 12359795 MSWTVSDFEYSRMQ-UHFFFAOYSA-N 173.212 1.052 30 50 ADEA N#C[C@H](N)c1ccc(F)cc1 19735093 HAEXHZOJAUQXNI-QMMMGPOBSA-N 150.156 1.349 30 50 ADEA in-vitro CCOC(=O)Cc1cccc(C#N)c1 38350595 TVYAQKQOSLTGQB-UHFFFAOYSA-N 189.214 1.664 30 50 ADEA in-vitro C=C(B1OC(C)(C)C(C)(C)O1)[C@@H](C)O 238414899 DDOWEUHSLARCNM-MRVPVSSYSA-N 198.071 1.555 30 50 ADEA CC(=O)Nc1cccc(C(C)=NO)c1 252368889 ZZCYPMNOIVNFHS-UHFFFAOYSA-N 192.218 1.843 30 50 ADEA CC(C)COC[C@H]1CO1 1730917 AQKDMKKMCVJJTC-ZETCQYMHSA-N 130.187 1.058 30 50 ADEA in-vitro C=CCOc1cccnc1N 19093139 NJEQGEPUZHZYPB-UHFFFAOYSA-N 150.181 1.229 30 50 ADEA in-vitro CC(=NO)c1ccc2c(c1)CCO2 254381017 RAEPYEDOZKENTI-UHFFFAOYSA-N 177.203 1.820 30 50 ADEA N#CC(C#N)CC(=O)c1ccccc1 1395554 BLBGMYNEAJGTIY-UHFFFAOYSA-N 184.198 1.923 30 50 ADEA in-vitro COc1cc(C=O)ccc1OCC#N 1923872 QJUGKRVLMXDQKN-UHFFFAOYSA-N 191.186 1.410 30 50 ADEA biogenic,in-vitro C=C[C@H](C)CC[C@@H](O)C(C)(C)O 2109410 SKKRPDNROZIXRQ-DTWKUNHWSA-N 172.268 1.721 30 50 ADEA biogenic C/C=C/C(=O)CCCC#N 34545589 NGUVRPAKDQEBHZ-GORDUTHDSA-N 137.182 1.825 30 50 ADEA COc1ccc2c(c1)C=CC2=O 85221366 RUBAXSSGWHONDJ-UHFFFAOYSA-N 160.172 1.905 30 50 ADEA N#Cc1ccc(O)cc1Cl 389662 BDDVAWDNVWLHDQ-UHFFFAOYSA-N 153.568 1.917 30 50 ADEA C=CCn1ccccc1=O 2390980 QXLAXTADFRGVIS-UHFFFAOYSA-N 135.166 1.034 30 50 ADEA in-vitro C[C@H]1CCCCN1CCC#N 2556810 SJFHISLGBSSBQE-VIFPVBQESA-N 152.241 1.774 30 50 ADEA in-vitro C1=C[C@@H]2O[C@@H]2CC1 5134555 ILSLNOWZSKKNJQ-NTSWFWBYSA-N 96.129 1.104 30 50 ADEA COc1ncc(Cl)cc1C#N 66322862 RCRPIZDGOGUMSB-UHFFFAOYSA-N 168.583 1.615 30 50 ADEA in-vitro Nc1ccc(C#Cc2ccccc2)nn1 585145021 SSKOIJXLUXNOOF-UHFFFAOYSA-N 195.225 1.459 30 50 ADEA CCC/C=C/C(C)=O 2039894 JHHZQADGLDKIPM-AATRIKPKSA-N 112.172 1.932 30 50 ADEA endogenous,in-man N#CCC(=O)OCc1ccccc1 2510121 RCUIWQWWDLZNMS-UHFFFAOYSA-N 175.187 1.643 30 50 ADEA in-vitro COc1cccc(OC[C@H]2CO2)c1 19424949 UCGYCLBMTBEQQM-JTQLQIEISA-N 180.203 1.473 30 50 ADEA in-vitro COc1cccnc1CC#N 35567325 OJYATSHMGUIGBW-UHFFFAOYSA-N 148.165 1.156 30 50 ADEA in-vitro N#CC1CCC(N)CC1 82411538 ITGMTNOYOPHQAE-UHFFFAOYSA-N 124.187 1.027 30 50 ADEA COc1cc(C(=O)O)ccc1C#N 117014041 MBHJRZMASFIJBE-UHFFFAOYSA-N 177.159 1.265 30 50 ADEA in-vitro O=[N+]([O-])C(=N\O)/N=N/c1ccccc1 2299912245 ZJUXOTLVQQDEMM-AZRUORMVSA-N 194.150 1.792 30 50 ADEA C#C[C@@](C)(O)CCC=C 1656303 PVJVUJJZSINIGV-MRVPVSSYSA-N 124.183 1.337 30 50 ADEA C=C[C@H](CC)OC(C)=O 2576947 MRLKTTBPWZXARX-SSDOTTSWSA-N 128.171 1.514 30 50 ADEA in-vitro Cc1cnc(CC#N)s1 3348992 CNIRMFUPEBAYEQ-UHFFFAOYSA-N 138.195 1.518 30 50 ADEA C/C(=N\O)[C@@H]1C[C@@H](CC(=O)O)C1(C)C 4786811 INCRTJCZZQLOSX-SXDPOWINSA-N 199.250 1.974 30 50 ADEA in-vitro O=C1CSC(NN=C2CCCC2)=N1 13571502 JNYICZVILLPPLR-UHFFFAOYSA-N 197.263 1.135 30 50 ADEA C=CCCCC[C@@H](O)C(=C)C(=O)OC 43198575 HNKKEJBZCBZFPX-SNVBAGLBSA-N 198.262 1.823 30 50 ADEA O=C1C=CC[C@@H]2C[C@H]2CC1 104289409 WJRLSGWVMYQFRO-HTQZYQBOSA-N 136.194 1.932 30 50 ADEA N#Cc1c(F)cccc1N1CCCO1 336356497 VFOKRYGJWFBBMK-UHFFFAOYSA-N 192.193 1.839 30 50 ADEA C#C[C@@](C)(CC)OC(C)=O 1687030 DTLIDVRKEFPSGM-QMMMGPOBSA-N 140.182 1.351 30 50 ADEA CC(=O)C[n+]1ccnc2ccccc21 3130259 RFACZJSIRLYRNL-UHFFFAOYSA-N 187.222 1.111 30 50 ADEA C[C@@H](/N=C/O)c1cc[n+](C)cc1 15781536 CWSQIQGRZIBAKO-MRVPVSSYSA-O 165.216 1.158 30 50 ADEA C#C[C@H]1CCN(C(=O)OC(C)(C)C)C1 75629396 KTDGOUSDBBFBRO-VIFPVBQESA-N 195.262 1.877 30 50 ADEA in-vitro CC1(C)C[C@@]1(C#N)C(=O)O 145099926 JASPGQAZRAUKQJ-SSDOTTSWSA-N 139.154 1.011 30 50 ADEA Cc1cccc(=O)n1CCC#N 1610511 HFQWOKTZAHKVGT-UHFFFAOYSA-N 162.192 1.070 30 50 ADEA C=CCC[C@@H](O)C(=C)C 3070123 VKURWVPYTJSREG-MRVPVSSYSA-N 126.199 1.890 30 50 ADEA C[C@](C#N)(Cc1ccccc1)C(N)=O 3132956 KYMSWABNHRDGDX-LLVKDONJSA-N 188.230 1.244 30 50 ADEA O=C[C@@H]1C[C@@H]2C=C[C@H]1C2 12359047 AJIBZRIAUXVGQJ-CSMHCCOUSA-N 122.167 1.398 30 50 ADEA CC1CCC(N)(C#N)CC1 20177968 FOILTVVMJVTRIH-UHFFFAOYSA-N 138.214 1.418 30 50 ADEA CC(=O)O[C@@H]1C(=O)C=CCC1(C)C 43214732 WUYXNVFXSJKOMH-SECBINFHSA-N 182.219 1.473 30 50 ADEA N#Cc1ccc(C(=O)O)c(Cl)n1 238661395 AQQPSOFXRJPCIR-UHFFFAOYSA-N 182.566 1.305 30 50 ADEA N#Cc1cscn1 2039551 PNAFRZGWUVQUKH-UHFFFAOYSA-N 110.141 1.015 30 50 ADEA in-vitro N#C[C@@H]1C[C@@H]2CC[C@H]1C2 3096228 GAHKEUUHTHVKEA-CSMHCCOUSA-N 121.183 1.946 30 50 ADEA N#Cc1cccnc1C(F)(F)F 16159961 APSXEJUOOOHRGS-UHFFFAOYSA-N 172.109 1.972 30 50 ADEA N#Cc1nc(Cl)cnc1Cl 77011400 UZHXXRRBFJSFCV-UHFFFAOYSA-N 173.990 1.655 30 50 ADEA in-vitro CS(=O)(=O)c1ccc(C#N)s1 259390566 AKVGEYXEAOPJEO-UHFFFAOYSA-N 187.245 1.023 30 50 ADEA CO/N=C/c1ccc2c(c1)OCO2 3095535 ABHAGWDDCROTGV-BJMVGYQFSA-N 179.175 1.396 30 50 ADEA C/C(=N\O)c1ccc(O)cc1 12417087 BVZSQTRWIYKUSF-RMKNXTFCSA-N 151.165 1.590 30 50 ADEA in-vitro CCCN(CC#N)CCC 19439174 ZFQYTSCUGODUDB-UHFFFAOYSA-N 140.230 1.632 30 50 ADEA in-vitro CCOCCOc1ccccc1C#N 20077410 CZMJTWQFKMGJQJ-UHFFFAOYSA-N 191.230 1.974 30 50 ADEA CCP(=O)(CC)CC#N 22017625 LBBBOPDONYALJU-UHFFFAOYSA-N 145.142 1.913 30 50 ADEA COc1c(F)ccc(F)c1C#N 38528621 JGLUUECGMAVKGG-UHFFFAOYSA-N 169.130 1.845 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1CC(S)C1 88189839 GUZYDTTYVXLGCV-UHFFFAOYSA-N 189.280 1.536 30 50 ADEA in-vitro C=C1CC2(CCNCC2)O[C@H]1C 136944808 QFZKDACYZKXKIA-VIFPVBQESA-N 167.252 1.474 30 50 ADEA ON=C1CCN2CCCC[C@H]12 252504437 BHCNDTJIZUCUSC-MRVPVSSYSA-N 154.213 1.075 30 50 ADEA N#CCC(=O)c1cccs1 47508 XWWUQBHVRILEPB-UHFFFAOYSA-N 151.190 1.844 30 50 ADEA in-vitro N#Cc1c(F)ccc(F)c1F 155264 YWTXHALVWAISPR-UHFFFAOYSA-N 157.094 1.976 30 50 ADEA in-vitro N#CCc1cccc(F)c1 404417 DEJPYROXSVVWIE-UHFFFAOYSA-N 135.141 1.892 30 50 ADEA N#Cc1cscc1C#N 1734689 JSLBLMYJYPZTEB-UHFFFAOYSA-N 134.163 1.491 30 50 ADEA in-vitro Cc1ccccc1OCC#N 3122411 PLUADOZOKWWDIF-UHFFFAOYSA-N 147.177 1.897 30 50 ADEA in-vitro N#Cc1coc2cc(F)ccc2c1=O 44672063 KLAUVWFIZOLROQ-UHFFFAOYSA-N 189.145 1.804 30 50 ADEA in-vitro N#CC1CCC(=O)CC1 54962312 QIWQJGMBIABGRX-UHFFFAOYSA-N 123.155 1.269 30 50 ADEA in-vitro N#Cc1cccc2c(N)n[nH]c12 82046795 YXHCJGVHKGTEFH-UHFFFAOYSA-N 158.164 1.017 30 50 ADEA N#Cc1ccc([C@@H](N)CF)cc1 139542106 JNAFVZMXBWYJBK-VIFPVBQESA-N 164.183 1.528 30 50 ADEA FC1(F)CCC2(CC1)CO2 219179859 VINRUNPQHUYDTJ-UHFFFAOYSA-N 148.152 1.965 30 50 ADEA O=C(C=NO)Nc1ccccc1 253529449 UFNDNNCDEFJCHU-UHFFFAOYSA-N 164.164 1.085 30 50 ADEA Cc1ccc(/C=N/NC(N)=S)s1 95745 DQHCYNJJYRJYLA-RUDMXATFSA-N 199.304 1.224 30 50 ADEA COc1ccc(C#N)cc1 159092 XDJAAZYHCCRJOK-UHFFFAOYSA-N 133.150 1.567 30 50 ADEA in-vitro COc1cc([N+](=O)[O-])ccc1C#N 1596939 MLIKCKXLGYEGAO-UHFFFAOYSA-N 178.147 1.475 30 50 ADEA in-vitro COc1ccc(OC)c(CC#N)c1 2565988 DBKDGRJAFWDOOJ-UHFFFAOYSA-N 177.203 1.770 30 50 ADEA in-vitro C[C@@H](C#N)NC(=O)CCC1CC1 388380021 LIVLIQOQYNDHHM-ZETCQYMHSA-N 166.224 1.205 30 50 ADEA CC#CCCn1cnc2nccnc21 585124182 NCYKEVISPKFJKP-UHFFFAOYSA-N 186.218 1.240 30 50 ADEA CC[C@H](C#N)NC(=O)c1ccccc1 6707079 UAMIRZPPHTZDMI-SNVBAGLBSA-N 188.230 1.719 30 50 ADEA in-vitro N#Cc1ccc2c(c1)NCC2 8699791 DKDQINLFUWFZCB-UHFFFAOYSA-N 144.177 1.526 30 50 ADEA in-vitro C#Cc1ncc(F)cc1C 72265840 OPMDYOPIDONVGF-UHFFFAOYSA-N 135.141 1.510 30 50 ADEA in-vitro C1=C[C@H]2O[C@H]2C=C[C@@H]2C[C@H]12 104286373 BLHFDDRFFCSGHL-OJOKCITNSA-N 134.178 1.516 30 50 ADEA O=C[C@@]12CCCC[C@H]1C2 137409443 MZICKPWWWFMEFY-YUMQZZPRSA-N 124.183 1.766 30 50 ADEA C=CCB1OCC(C)(C)CO1 196129457 SBZNRMJWIVCYBF-UHFFFAOYSA-N 154.018 1.734 30 50 ADEA in-vitro CC(C)(C)OC(=O)CCOCCC#N 238118086 COVBFTMWOWOCGI-UHFFFAOYSA-N 199.250 1.648 30 50 ADEA N#CCc1cc(N)ccc1F 2243245 CIECFZFULXKRTJ-UHFFFAOYSA-N 150.156 1.474 30 50 ADEA in-vitro C#CCCCO[C@@H]1CCCCO1 2569364 TZRUKFFDSQQSCK-JTQLQIEISA-N 168.236 1.943 30 50 ADEA N#CCC(=O)c1ccccc1F 2579797 WNDLOBWBYQHDQY-UHFFFAOYSA-N 163.151 1.922 30 50 ADEA in-vitro CC1(C)CC(=O)C=C(N)C1 15980693 MTZNODTZOSBYJW-UHFFFAOYSA-N 139.198 1.218 30 50 ADEA in-vitro CCOC(=O)C1(C#N)CCCC1 34628217 VPWIERPHIAKPOH-UHFFFAOYSA-N 167.208 1.633 30 50 ADEA in-vitro CC(=O)C(=C(\C)O)/C(C(C)=O)=C(/C)O 100431595 XOBLUENFVWOWQV-IQHOYWBLSA-N 198.218 1.828 30 50 ADEA C=C[C@]1(O)CCC[C@@H]2[C@@H](OC)C(=C)[C@@H]21 101144493 SYDYKPYGIQLGKO-BJDJZHNGSA-N 194.274 1.905 30 50 ADEA CC1(C#N)CCC2(CC1)OCCO2 116495943 JNFOVWRVUGBVAH-UHFFFAOYSA-N 181.235 1.833 30 50 ADEA O=C1CCCC(O)=C1F 143665070 YQFCKOVKRFVTAQ-UHFFFAOYSA-N 130.118 1.479 30 50 ADEA [N-]=[N+]=Nc1nc(N)nc(C2CC2)n1 669380068 HMRYMDBXZFBCQQ-UHFFFAOYSA-N 177.171 1.273 30 50 ADEA N#CC(F)(F)F 5019026 SFFUEHODRAXXIA-UHFFFAOYSA-N 95.023 1.072 30 50 ADEA in-vitro C#Cc1cnc2[nH]ccc2c1 104626005 ZDWOZOQHSOWIJD-UHFFFAOYSA-N 142.161 1.544 30 50 ADEA in-vitro C=CC[C@@]1(C(=O)O)CCCCN1 218827614 HUIVJVKLCSCBAQ-VIFPVBQESA-N 169.224 1.159 30 50 ADEA C#Cc1ccc(C2(C(=O)O)CC2)cc1 225055655 YTBFDYUTPDKOMR-UHFFFAOYSA-N 186.210 1.784 30 50 ADEA C[C@]1([C@@H]2CC[C@]3(C)O[C@@H]3C2)CO1 245228336 RBHIUNHSNSQJNG-DOLQZWNJSA-N 168.236 1.733 30 50 ADEA CN(CC#N)c1ccc(F)c(F)c1 258741973 HZAFPEOVRQCOLQ-UHFFFAOYSA-N 182.173 1.925 30 50 ADEA CC/N=C(\S)N/N=C/c1ccco1 8687275 SRSVSAGXHKFOOZ-UXBLZVDNSA-N 197.263 1.509 30 50 ADEA Cc1ccc(/C(=N\O)C(C)(C)NO)o1 16134045 VWRRFEJYAQJLNM-CSKARUKUSA-N 198.222 1.524 30 50 ADEA CN(C)c1ccnc(Cl)c1C#N 20028421 CAMVNWAYWUPMTI-UHFFFAOYSA-N 181.626 1.673 30 50 ADEA Cc1ccc([C@H]2CC(=O)C=C(N)C2)o1 95117729 LJCUQTOIHVMSAJ-MRVPVSSYSA-N 191.230 1.877 30 50 ADEA N#CCC(=O)NC1CCCCC1 91989 RURWLUVLDBYUEN-UHFFFAOYSA-N 166.224 1.349 30 50 ADEA in-vitro C=CC[C@@H](O)CCC 1635606 AQTUHJABKZECGA-SSDOTTSWSA-N 114.188 1.724 30 50 ADEA CCn1ncc(C#N)c1C 2526622 UUXMDCWZGXWAHL-UHFFFAOYSA-N 135.170 1.083 30 50 ADEA in-vitro O=C1C=CC[C@H]2C[C@@H]2CC1 18769575 WJRLSGWVMYQFRO-YUMQZZPRSA-N 136.194 1.932 30 50 ADEA C#Cc1ccc2[nH]ncc2c1 59705946 HITPFUFPRYAMGN-UHFFFAOYSA-N 142.161 1.544 30 50 ADEA in-vitro COCc1ccc(N)cc1C#N 238326562 OAAFQCUDSDNYQO-UHFFFAOYSA-N 162.192 1.287 30 50 ADEA C[C@@]1(C=O)CCCCO1 257815351 BAYBMNODWZBBTE-ZETCQYMHSA-N 128.171 1.145 30 50 ADEA C=C/C(O)=N/C[C@@H](C)c1nncn1C 328600390 XTDVALGLGGDCGN-SSDOTTSWSA-N 194.238 1.061 30 50 ADEA N#Cc1ccccc1CC(=O)O 331963 QLHZKPQKYARBGT-UHFFFAOYSA-N 161.160 1.185 30 50 ADEA in-vitro N#CCc1ccc(F)c(C#N)c1 2243244 KRNCZBBJZSYHMX-UHFFFAOYSA-N 160.151 1.763 30 50 ADEA in-vitro C=CCNCC(C)C 15414085 DNUGOKVTBKQMNS-UHFFFAOYSA-N 113.204 1.418 30 50 ADEA COC(=O)c1cc(C#N)ccc1OC 95080565 PIXOBZFOAGWQGO-UHFFFAOYSA-N 191.186 1.353 30 50 ADEA in-vitro N/C=C1\Cc2ccccc2C1=O 30690911 HJOUSWJOPKLCGA-SOFGYWHQSA-N 159.188 1.268 30 50 ADEA in-man N#Cc1ccc(N2CCCC2)nc1F 39961342 JBPGNRHVOLTXAJ-UHFFFAOYSA-N 191.209 1.693 30 50 ADEA in-vitro C=C(Cl)CF 63146279 ZYVSNYBYAYMMQV-UHFFFAOYSA-N 94.516 1.708 30 50 ADEA in-vitro C#CC[C@@H](O)C(Cl)(Cl)Cl 71773074 YIAXMOWTDZGCTK-SCSAIBSYSA-N 187.453 1.741 30 50 ADEA COC(=O)c1c(F)cccc1C#N 91692985 TXKFIBYLMLSSBI-UHFFFAOYSA-N 179.150 1.484 30 50 ADEA in-vitro Cc1cc(C#N)c(F)c([N+](=O)[O-])c1 96024747 AXVAMPKVJMGFPC-UHFFFAOYSA-N 180.138 1.914 30 50 ADEA C#Cc1nc(Cl)ncc1F 1857785859 WKJSUNYRCAMPPG-UHFFFAOYSA-N 156.547 1.250 30 50 ADEA C=C(CCC)C(=O)OCC 2548249 MXUMJFMINXROCH-UHFFFAOYSA-N 142.198 1.906 30 50 ADEA CN(C(=O)CC#N)C1CCCCC1 19505765 QWXZDXBIPFRDGO-UHFFFAOYSA-N 180.251 1.691 30 50 ADEA in-vitro Cc1cc(C#N)ccc1C=O 39061547 GVWRWNKPXVHRPJ-UHFFFAOYSA-N 145.161 1.679 30 50 ADEA in-vitro CCOC(=O)[C@H]1CC[C@@H](/C=N/O)C1 43762816 NLOILRMWHABFQF-ZMNORWQDSA-N 185.223 1.426 30 50 ADEA Cc1cc(O)c(F)cc1C#N 238470381 NTLSSYZIJXEAJJ-UHFFFAOYSA-N 151.140 1.711 30 50 ADEA C=C1CC(C=O)(C(=O)OCC)C1 1772716990 KZPOKGFOCQQOHW-UHFFFAOYSA-N 168.192 1.085 30 50 ADEA C#CCCCC#CCCCCO 3132350 FVBVKMSAQKHKQB-UHFFFAOYSA-N 164.248 1.956 30 50 ADEA C#C[C@@H](O)C1CCCCC1 3642292 CMJHRFATHWISFN-SECBINFHSA-N 138.210 1.561 30 50 ADEA in-vitro N#CCC(=O)c1ccccn1 8729875 POACVIKYJGGGPA-UHFFFAOYSA-N 146.149 1.178 30 50 ADEA in-vitro CC(C)(C=O)NC(=O)OC(C)(C)C 11974842 JXLSDCIHYQAXOA-UHFFFAOYSA-N 187.239 1.489 30 50 ADEA in-vitro C[C@H](C=O)NC(=O)OC(C)(C)C 39094342 OEQRZPWMXXJEKU-ZCFIWIBFSA-N 173.212 1.099 30 50 ADEA in-vitro C[C@H]1Cc2ccc(C#N)cc2N1 212058007 XJXHWBHPBVIKGK-ZETCQYMHSA-N 158.204 1.915 30 50 ADEA N#CCCNc1ccc(C#N)nc1 306577263 UZXZFPYRSOMVNE-UHFFFAOYSA-N 172.191 1.279 30 50 ADEA N#Cc1cccnc1F 2384012 USIDQCCXMGJOJM-UHFFFAOYSA-N 122.102 1.092 30 50 ADEA in-vitro N#CCN1CCc2ccc(N)cc21 19875141 XDLIAWLNKVWRQU-UHFFFAOYSA-N 173.219 1.155 30 50 ADEA in-vitro N#CCc1c[nH]c2ncccc12 21304030 KSBVCBLNHLSKFN-UHFFFAOYSA-N 157.176 1.629 30 50 ADEA in-vitro CC(=O)OCC[C@@H](C)S 33952585 GMXSGLCDVHHWIB-RXMQYKEDSA-N 148.227 1.258 30 50 ADEA N#Cc1ccc2c(c1)NC(=O)CC2 83271927 LGEXBNZXXJFYEB-UHFFFAOYSA-N 172.187 1.443 30 50 ADEA in-vitro COc1ccc(/C(C)=N/O)cc1OC 100016467 ILXJZPXGWURHNZ-YRNVUSSQSA-N 195.218 1.902 30 50 ADEA N#Cc1cc([N+](=O)[O-])ccc1O 2738988 MPQNPFJBRPRBFF-UHFFFAOYSA-N 164.120 1.172 30 50 ADEA in-vitro N#Cc1ccccc1Cn1cccn1 19804790 ZILRHRSJIQZNQT-UHFFFAOYSA-N 183.214 1.803 30 50 ADEA COc1ccc(C=O)c(C#N)c1 37594114 KEDMRUNNPUDXOQ-UHFFFAOYSA-N 161.160 1.379 30 50 ADEA in-vitro C#CC(=O)CN(C)C(=O)OC(C)(C)C 405480016 HANRKFJJWBZROT-UHFFFAOYSA-N 197.234 1.056 30 50 ADEA N#Cc1nc2ccccc2[nH]1 374942 VEKMJKMSTPFHQD-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro C=CCN1CCC(C(=O)OCC)CC1 48343974 IMJPDGQCNWCLTA-UHFFFAOYSA-N 197.278 1.448 30 50 ADEA O=C(/C=N/O)c1ccccc1 100004181 MLNKXLRYCLKJSS-RMKNXTFCSA-N 149.149 1.329 30 50 ADEA CO[C@]12CCC[C@@]1(C=O)CCO2 142673611 AHWXEPDZYAZSJY-IUCAKERBSA-N 170.208 1.119 30 50 ADEA Cc1c(F)ccc(N)c1C#N 205415215 LKRFBXOINDYCTA-UHFFFAOYSA-N 150.156 1.588 30 50 ADEA C1=CC[C@H]2O[C@@H]2C[C@H]2O[C@H]2C1 254546010 PNZQGPVRPNZJNS-BZNPZCIMSA-N 152.193 1.261 30 50 ADEA C1=C\C[C@@H]2O[C@@H]2C[C@H]2O[C@H]2C/1 257346548 PNZQGPVRPNZJNS-FMSZAQSPSA-N 152.193 1.261 30 50 ADEA N#Cc1ccc(CNC2COC2)cc1 82488114 KIIJJRRBQJJGHI-UHFFFAOYSA-N 188.230 1.047 30 50 ADEA COC(=O)c1cc(C#N)cc(C)c1N 142980756 UHFVZQIOQVEYQM-UHFFFAOYSA-N 190.202 1.236 30 50 ADEA in-vitro C#CCCCOc1ncccc1C#N 263625186 XNVGTGBAHILYIU-UHFFFAOYSA-N 186.214 1.745 30 50 ADEA N#CCCn1cnc2ccccc21 8584709 HCNGGCURDWJVBE-UHFFFAOYSA-N 171.203 1.950 30 50 ADEA in-vitro N#Cc1ccc(N)s1 34310823 GISCGLDZXOXKBZ-UHFFFAOYSA-N 124.168 1.202 30 50 ADEA in-vitro OC(F)(C(F)(F)F)C(F)(F)F 39260469 QVXZSAWOXGFNIK-UHFFFAOYSA-N 186.026 1.769 30 50 ADEA C#Cc1ccc(OC)c(F)c1F 231552608 JFMROCFXMDXACL-UHFFFAOYSA-N 168.142 1.955 30 50 ADEA C1=CC[C@@H]2O[C@@H]2C[C@@H]2O[C@H]2C1 254546019 PNZQGPVRPNZJNS-XSPKLOCKSA-N 152.193 1.261 30 50 ADEA C#CC[n+]1cccc2cc(O)ccc21 270705 JNDJOLWSNRHIHI-UHFFFAOYSA-O 184.218 1.466 30 50 ADEA N#Cc1ncc(Cl)cc1[N+](=O)[O-] 1726153 UFTRTPYMNGYVGO-UHFFFAOYSA-N 183.554 1.515 30 50 ADEA in-vitro N#Cc1ccc(C#N)o1 2567289 KCSYJHQYWTYFCM-UHFFFAOYSA-N 118.095 1.023 30 50 ADEA in-vitro COC(=O)C1=CC(C)(C)CCC1=O 43199259 BSKOAXMINUMMMR-UHFFFAOYSA-N 182.219 1.475 30 50 ADEA N#Cc1ccc(F)cc1O 67172332 ZAYFMRICIYQIAP-UHFFFAOYSA-N 137.113 1.403 30 50 ADEA C#CCCC(=O)OC(C)(C)C 114896803 GRWJMJVACAWLAO-UHFFFAOYSA-N 154.209 1.742 30 50 ADEA N#Cc1ccc(C[S@@](=O)O)cc1 199761932 CRKKYROZNGPYEO-UHFFFAOYSA-N 181.216 1.280 30 50 ADEA CC(C)(C)c1ncncc1C#N 201036774 UGIDARHOMITDCD-UHFFFAOYSA-N 161.208 1.646 30 50 ADEA COc1ccc(C#N)c(N)c1Cl 255190544 XXCZWYZDFDGFHQ-UHFFFAOYSA-N 182.610 1.802 30 50 ADEA COc1cccc(F)c1C#N 167024 YPMSIWYNTPSPMV-UHFFFAOYSA-N 151.140 1.706 30 50 ADEA in-vitro CC(=O)O[C@H]1C(=O)C=CCC1(C)C 43214733 WUYXNVFXSJKOMH-VIFPVBQESA-N 182.219 1.473 30 50 ADEA CC(=O)OCc1ccccc1C#N 72284435 FOFPWQBFLJPNNE-UHFFFAOYSA-N 175.187 1.621 30 50 ADEA in-vitro CCOc1cc(N)c(F)cc1C#N 95217931 JGTVTCUMNOLFRG-UHFFFAOYSA-N 180.182 1.678 30 50 ADEA in-vitro C[Si](C)(C)C#CCCO 169743341 VSTMVAFCUIGHQI-UHFFFAOYSA-N 142.274 1.250 30 50 ADEA Cc1csc(C(C#N)=NO)n1 252581610 CHOVGJJHNHSEPT-UHFFFAOYSA-N 167.193 1.153 30 50 ADEA N#CCc1ccncc1 409321 BMVSAKPRNWZCPG-UHFFFAOYSA-N 118.139 1.148 30 50 ADEA in-vitro N#CC[C@H]1CCCO1 4207146 LSCVJPYMXOAEPX-ZCFIWIBFSA-N 111.144 1.079 30 50 ADEA in-vitro Cc1ccc(CC=O)cc1 1851033 CIXAYNMKFFQEFU-UHFFFAOYSA-N 134.178 1.736 30 50 ADEA endogenous,in-man CC(C)(C)OC(=O)N[C@@H]1C=CC(=O)C1 3938527 KBNIZHSVECIKLH-SSDOTTSWSA-N 197.234 1.409 30 50 ADEA in-vitro N#Cc1nc(Cl)ccc1N 20357585 GGQNLFCQZACXET-UHFFFAOYSA-N 153.572 1.189 30 50 ADEA C=CCCOC(=O)n1ccnc1 86032142 BNGLJMQCDKTXTL-UHFFFAOYSA-N 166.180 1.444 30 50 ADEA CCCN(CC#CC(C)(C)O)CCC 96026893 NDJQCVKMWWOHLV-UHFFFAOYSA-N 197.322 1.883 30 50 ADEA CN(C)/C=N/c1sccc1C(N)=O 100891763 GLFMMHZPLYCXFA-BJMVGYQFSA-N 197.263 1.068 30 50 ADEA CN(C(=O)OC(C)(C)C)C1(C=O)CC1 145086692 DGKXCTZLDVTPPL-UHFFFAOYSA-N 199.250 1.585 30 50 ADEA [CH2]C(=C)C 256108915 LJXPWUAAAAXJBX-UHFFFAOYSA-N 55.100 1.397 30 50 ADEA N#Cc1ccc2sc(N)nc2c1 337930 ZYDVWUVIXJDLIV-UHFFFAOYSA-N 175.216 1.750 30 50 ADEA C=C(Cc1ccccc1)C(=O)O 1732823 RYNDYESLUKWOEE-UHFFFAOYSA-N 162.188 1.870 30 50 ADEA in-vitro C/C(=N/N(C)C)c1ccccc1 4825496 KGSVQMBEBWYNLB-LUAWRHEFSA-N 162.236 1.972 30 50 ADEA N#Cc1cccc(C(=O)O)c1F 47212329 MTYFJFMXUMMQDL-UHFFFAOYSA-N 165.123 1.396 30 50 ADEA N#Cc1cc(Cl)c(C(=O)O)s1 1857781188 UVVDWQIYPBVHKP-UHFFFAOYSA-N 187.607 1.971 30 50 ADEA C/C=C(\C)C(C)=O 100004083 ZAMCMCQRTZKGDX-SNAWJCMRSA-N 98.145 1.542 30 50 ADEA in-vitro O=C[C@@]12C[C@H]1CCC2(F)F 1857780750 KRJURXWMDFKBRH-RITPCOANSA-N 146.136 1.621 30 50 ADEA COc1ccc(CC#N)cc1OC 155251 ASLSUMISAQDOOB-UHFFFAOYSA-N 177.203 1.770 30 50 ADEA in-vitro N#CC1C[C@@H]2CC[C@H](C1)O2 97757516 XBUUNYOCQXPUMU-IEESLHIDSA-N 137.182 1.468 30 50 ADEA C=C1CCC1 1580775 QIRVGKYPAOQVNP-UHFFFAOYSA-N 68.119 1.727 30 50 ADEA C[C@H]1CC=CC[C@H]1C=O 4786431 BOPCAWBPVSVBMM-YUMQZZPRSA-N 124.183 1.788 30 50 ADEA C#CCNC(=O)c1ccc(C)c(F)c1 13019370 PGRQUZLUVWLIFZ-UHFFFAOYSA-N 191.205 1.497 30 50 ADEA N#C[C@H](Cc1ccccc1)C(N)=S 19624384 KOCKKJWMDXBRIL-VIFPVBQESA-N 190.271 1.655 30 50 ADEA CCOC(=O)c1cccc(C#N)c1 35101672 ZKXMKMLGUYSGNS-UHFFFAOYSA-N 175.187 1.735 30 50 ADEA in-vitro CC[C@@H]1CCC[C@@H]1NCC#N 170616761 SBVMEFWHWWVXJW-BDAKNGLRSA-N 152.241 1.678 30 50 ADEA C/C=C/C(=O)N[C@H]1CCCC[C@H]1C#N 1775994841 QRCLYAQZQKQTDM-PSJTYZLDSA-N 192.262 1.761 30 50 ADEA CCCN=C1NC[C@@H]2CC[C@@H](C)CN12 2325801542 MNXDRYXCJGAFEX-ZJUUUORDSA-N 195.310 1.456 30 50 ADEA N#CCc1ccc(F)cc1 388043 JHQBLYITVCBGTO-UHFFFAOYSA-N 135.141 1.892 30 50 ADEA in-vitro C=CCOC(=O)n1ccnc1 39087716 NEFLGCHXJFBCQP-UHFFFAOYSA-N 152.153 1.054 30 50 ADEA COC(=O)c1ccccc1C#N 167296 RAMPDACRJWTXEV-UHFFFAOYSA-N 161.160 1.345 30 50 ADEA in-vitro Cc1csc(/C(N)=N/O)c1 4290336 WVQRUVXWKVOMEJ-UHFFFAOYSA-N 156.210 1.151 30 50 ADEA N#CC1(c2cccnc2)CC1 39051154 LVXJPQLOHFBBHR-UHFFFAOYSA-N 144.177 1.637 30 50 ADEA in-vitro C#CC1CCC(N)CC1 166787779 BOIYQEFXOGKUHY-UHFFFAOYSA-N 123.199 1.137 30 50 ADEA CC(C)(C)OC(=O)N1CC[C@H]1CC=O 238113382 SLHBZJLUKNJYSK-QMMMGPOBSA-N 199.250 1.585 30 50 ADEA CC1(C)CC(=O)C(=NO)C(=NO)C1 252463746 YFSCVZVLHXMHFB-UHFFFAOYSA-N 184.195 1.036 30 50 ADEA C#Cc1cccc(C=O)c1F 306833679 QBLBNYZSSLBQMW-UHFFFAOYSA-N 148.136 1.620 30 50 ADEA COC(=O)c1ccc(OCC#N)cc1 1787506 ISLSUSBRICMLQB-UHFFFAOYSA-N 191.186 1.376 30 50 ADEA in-vitro C#C[C@@H](O)CCCC 2390332 SHSFXAVQBIEYMK-SSDOTTSWSA-N 112.172 1.171 30 50 ADEA in-vitro Cc1ccccc1/C(N)=N/O 13477352 UAKAWWHOQNNATR-UHFFFAOYSA-N 150.181 1.090 30 50 ADEA in-vitro N#CCSCC(F)(F)F 44122665 NWVADJQDQWBUGC-UHFFFAOYSA-N 155.144 1.805 30 50 ADEA N#Cc1cnn2c1[nH]c1ccccc12 45238363 LQXMCNHGWFYOTL-UHFFFAOYSA-N 182.186 1.687 30 50 ADEA CC(C)(C)OC(=O)N1CC[C@@H]2O[C@@H]2C1 95080644 MMPWHAJQEZIIEH-JGVFFNPUSA-N 199.250 1.395 30 50 ADEA in-vitro N#CCC1=N[C@H]2c3ccccc3C[C@H]2O1 1772768985 SNDALGAJBATMDL-PWSUYJOCSA-N 198.225 1.995 30 50 ADEA CCOC(=O)[C@@H](C#N)c1ccccn1 300016 LWZBDTQYCJMNPJ-QMMMGPOBSA-N 190.202 1.252 30 50 ADEA in-vitro N#Cc1cccc(-n2ccnc2)c1 4262676 WTSYEEOMLMUPSN-UHFFFAOYSA-N 169.187 1.744 30 50 ADEA in-vitro C=C(C)CCOC(C)=O 4825506 OCUAPVNNQFAQSM-UHFFFAOYSA-N 128.171 1.516 30 50 ADEA endogenous,in-man COc1cc(F)cc(C#N)c1 12471539 GWZXPLKMHPCXDE-UHFFFAOYSA-N 151.140 1.706 30 50 ADEA in-vitro N#Cc1ccccc1CCC(=O)O 12859740 ZVPSKABEFALNET-UHFFFAOYSA-N 175.187 1.575 30 50 ADEA CN(C)/C=C1\CCCCC1=O 20215473 UQRGFCOZZZCUDG-BQYQJAHWSA-N 153.225 1.575 30 50 ADEA C1C[C@@H]2C[C@H]1[C@@H]1O[C@@H]12 38233787 OHNNZOOGWXZCPZ-UMRXKNAASA-N 110.156 1.184 30 50 ADEA N#CC1(CCF)CCOCC1 64038087 YJTZOPAISSUDSZ-UHFFFAOYSA-N 157.188 1.666 30 50 ADEA O/N=C/c1cnccc1Cl 95932885 MKJYDOKLIMMJDA-RUDMXATFSA-N 156.572 1.543 30 50 ADEA in-vitro N#Cc1ccc(F)c(F)c1F 389524 KTPHYLJFAZNALV-UHFFFAOYSA-N 157.094 1.976 30 50 ADEA in-vitro N#CC(=O)c1ccc([N+](=O)[O-])cc1 101021999 ISCNNJLEFDUJKH-UHFFFAOYSA-N 176.131 1.301 30 50 ADEA C=C[C@]12[C@H]3[C@H]4C[C@H]([C@@H]5[C@H]4[C@H]51)[C@H]32 251919620 AECNVNHSMYWLCL-WVOBTXHZSA-N 144.217 1.930 30 50 ADEA C#C[C@H]1CC[C@H](O)CC1 307512414 XZDCGONRANCJLK-ZKCHVHJHSA-N 124.183 1.171 30 50 ADEA Cc1[nH]c(/N=C/N(C)C)c(C#N)c1C 1772715740 GQEKUZKIWWSIPR-WUXMJOGZSA-N 190.250 1.725 30 50 ADEA N#Cc1ccc(N2CCNC2=O)cc1 8729976 IPGJCVAKBVQPGF-UHFFFAOYSA-N 187.202 1.088 30 50 ADEA in-vitro N#CCC(=O)c1ccc[nH]1 14007813 LMNWETGSSJEVSH-UHFFFAOYSA-N 134.138 1.111 30 50 ADEA in-vitro N#C[C@@H](N)Cc1ccccc1 20282705 AVXNAHRDJXOJHT-VIFPVBQESA-N 146.193 1.080 30 50 ADEA in-vitro C#CCc1c(Cl)ncnc1Cl 238525801 CXMCNXGDUTZEJN-UHFFFAOYSA-N 187.029 1.959 30 50 ADEA CCOC(=O)[C@H](C#N)c1ccccc1 160668 SXIRJEDGTAKGKU-SNVBAGLBSA-N 189.214 1.857 30 50 ADEA in-vitro O=C1C=C(N2CC2)C(=O)c2ccccc21 3122305 LJQJTPSKVRNQSI-UHFFFAOYSA-N 199.209 1.265 30 50 ADEA C[C@H](C#N)c1ccc(N)cc1 5141665 RZSVLKAIDMAXLB-SSDOTTSWSA-N 146.193 1.896 30 50 ADEA in-vitro N#CCC(=O)c1ccncc1 33414753 PPBAZOANEQPCKG-UHFFFAOYSA-N 146.149 1.178 30 50 ADEA in-vitro C#Cc1ccc(NC(C)=O)nc1 91692417 QEVXCIDPJKAEMG-UHFFFAOYSA-N 160.176 1.021 30 50 ADEA CCCC(=O)[C@@H](CC)[N+](=O)[O-] 101041707 RVMHDISDGZQEEI-ZCFIWIBFSA-N 159.185 1.411 30 50 ADEA C/C(O)=N/S(=O)(=O)c1ccccc1 374276 JHKCSRBLMSDCML-UHFFFAOYSA-N 199.231 1.352 30 50 ADEA N#Cc1ccccc1 899417 JFDZBHWFFUWGJE-UHFFFAOYSA-N 103.124 1.558 30 50 ADEA in-vitro CCCCCCC[C@@H](O)CO 1679538 LJZULWUXNKDPCG-SECBINFHSA-N 160.257 1.700 30 50 ADEA in-vitro O/N=C1\CCCc2[nH]ccc21 100288328 NGYHNWRKMRIRFH-CSKARUKUSA-N 150.181 1.529 30 50 ADEA CC(C)(C)OC(=O)N[C@H]1C[C@@H]1C#N 259365312 QFUOUEURKHWBNS-RQJHMYQMSA-N 182.223 1.423 30 50 ADEA N#Cc1ccccc1CN 19505600 IQKCOMKWSLYAHJ-UHFFFAOYSA-N 132.166 1.017 30 50 ADEA in-vitro CC(C)(C)OC(=O)[C@]1(C)CCC=[N+]1[O-] 95628445 MDMUYJRRYYXDLZ-JTQLQIEISA-N 199.250 1.462 30 50 ADEA in-vitro N#[N+]C1=C(O)c2ccccc2C1=O 136892538 IUHHODLEEGNQCK-UHFFFAOYSA-O 173.151 1.963 30 50 ADEA O=C[C@@H]1C[C@H]1c1ccco1 213021039 IVNQWQFFVFIOLT-NKWVEPMBSA-N 136.150 1.582 30 50 ADEA C#CC[C@](C)(O)c1ccccn1 231525066 VNWZIKHRCLHDSR-JTQLQIEISA-N 161.204 1.312 30 50 ADEA N#Cc1ccc2c(c1)OCO2 388101 PKRWWZCDLJSJIF-UHFFFAOYSA-N 147.133 1.287 30 50 ADEA in-vitro C=CCN(C)CC1CCNCC1 86702772 UULNUXZVLYTHQZ-UHFFFAOYSA-N 168.284 1.104 30 50 ADEA c1ccn(CC[C@H]2CO2)c1 113604502 OUGXXVWBSDOMMD-QMMMGPOBSA-N 137.182 1.277 30 50 ADEA in-vitro C[C@@]1(O)C(=O)C=Cc2ccccc21 2143343 BIFHWLQPOGDRGR-NSHDSACASA-N 174.199 1.490 30 50 ADEA C=CC[C@H]1CC=C[C@H](C)N1 4503278 PSNCFOFVFFJWLI-IUCAKERBSA-N 137.226 1.869 30 50 ADEA CCCCC[C@H](C)NC(=O)CC#N 6042487 URVDCVMOZHWTGA-VIFPVBQESA-N 182.267 1.985 30 50 ADEA CCc1cc(N)c(C#N)s1 16696884 PQXPICLTROUJKX-UHFFFAOYSA-N 152.222 1.764 30 50 ADEA in-vitro N#Cc1cnn(Cc2ccccc2)c1 34278394 GCGFLGKRYHSMKU-UHFFFAOYSA-N 183.214 1.803 30 50 ADEA in-vitro N#CCOc1ccccc1[N+](=O)[O-] 37974484 OQJUIZUOQYDUMZ-UHFFFAOYSA-N 178.147 1.497 30 50 ADEA C[N@+]12CCCC[C@H]1[C@@H](C#N)CCC2 252537574 LPETYMAKMFRORA-NTZNESFSSA-N 179.287 1.919 30 50 ADEA O=C1C(=NO)Cc2cc(F)ccc21 253390074 YROMJMAABBSDLY-UHFFFAOYSA-N 179.150 1.395 30 50 ADEA C=CCC1=C(C)[C@H](O)CC1=O 4825592 KZYVOZABVXLALY-MRVPVSSYSA-N 152.193 1.213 30 50 ADEA CCN(CC)c1ncccc1C#N 19470995 QMYGNXYWTWFBRY-UHFFFAOYSA-N 175.235 1.799 30 50 ADEA in-vitro [N-]=[N+]=Nc1cccc(S(N)(=O)=O)c1 205429635 RLLBDYRUEHTODT-UHFFFAOYSA-N 198.207 1.276 30 50 ADEA C#Cc1cc(F)ccn1 209812938 RZCTZTABYLWGCQ-UHFFFAOYSA-N 121.114 1.202 30 50 ADEA C1=C[C@@H]2[C@@H]3[C@@H]1C=C[C@H]3[C@H]1O[C@@H]21 257346540 PJERZLSMZRIHRP-BHQVJMJVSA-N 146.189 1.372 30 50 ADEA C#CC(F)(F)F 1845848 PRDFNJUWGIQQBW-UHFFFAOYSA-N 94.035 1.182 30 50 ADEA C(=C/c1ccccc1)\C=N\n1cnnc1 2695824 HIQAKCUTUJDMGW-CUJDEGIUSA-N 198.229 1.825 30 50 ADEA CN(C)Cc1ccccc1C#N 4206976 LCBWEMRQKBKAEN-UHFFFAOYSA-N 160.220 1.620 30 50 ADEA in-vitro N#Cc1ccc(N)c(F)c1Cl 37597629 XSTLYVVLZCCQOC-UHFFFAOYSA-N 170.574 1.933 30 50 ADEA in-vitro O=C(/C=C/c1ccccc1)/C=N/O 71772971 JERZJIWWECMCAI-HRCSPUOPSA-N 175.187 1.729 30 50 ADEA CC#CCN(C)C(=O)c1cc(F)c[nH]1 335827066 FSTVLLDYDDRVMK-UHFFFAOYSA-N 194.209 1.249 30 50 ADEA CC#CCN1C(=O)c2ccccc2C1=O 6731791 COPWPECHFWIYSP-UHFFFAOYSA-N 199.209 1.306 30 50 ADEA CC(C)(C=O)N1CCCCC1 12336315 LHDZEESTYAQLEU-UHFFFAOYSA-N 155.241 1.450 30 50 ADEA in-vitro C#C[C@@](O)(CC)c1ccccc1 38282209 OBZUGNGWNBQMLU-LLVKDONJSA-N 160.216 1.917 30 50 ADEA in-vitro CSc1ncc(C#N)c(C)n1 42684516 MOLWXTRTWIEVJK-UHFFFAOYSA-N 165.221 1.379 30 50 ADEA in-vitro CC(=O)c1ccc(NC(=O)C#N)cc1 100972677 PGOHKWJTCVQXKQ-UHFFFAOYSA-N 188.186 1.351 30 50 ADEA COC(=O)[C@]1(C)O[C@@H]1c1ccccc1 147356768 CPPPKJUXIISPJL-MWLCHTKSSA-N 192.214 1.690 30 50 ADEA in-vitro C[Si](C)(C)C#Cc1cncnc1 169745578 BESYUGWNHQDZIK-UHFFFAOYSA-N 176.295 1.706 30 50 ADEA C=CCCC(=O)O 1648357 HVAMZGADVCBITI-UHFFFAOYSA-N 100.117 1.037 30 50 ADEA endogenous,in-man O=CC1CCCCC1 1695170 KVFDZFBHBWTVID-UHFFFAOYSA-N 112.172 1.766 30 50 ADEA C=CC[C@](C)(O)CC 2039436 GBARKLJMQRUBKV-SSDOTTSWSA-N 114.188 1.724 30 50 ADEA in-vitro C#CC(C)(C)O[C@H]1CCCCO1 4761286 IVDREIWJWDVUGO-VIFPVBQESA-N 168.236 1.941 30 50 ADEA in-vitro C=CCn1c(COC)n[nH]c1=S 6735406 LPTPGPHLRQRFSG-UHFFFAOYSA-N 185.252 1.273 30 50 ADEA C#CCOCc1ccc(C#N)cc1 34958363 GVQOTZVZHMIRQR-UHFFFAOYSA-N 171.199 1.708 30 50 ADEA CC(=O)C(C)(C)C#N 39067171 GWBVNZWGZJJONZ-UHFFFAOYSA-N 111.144 1.125 30 50 ADEA C=C[C@H]1C[C@H]1/C(=N\C)OC 43761969 IQBROBYRGAWNTF-DXOPJGFUSA-N 139.198 1.483 30 50 ADEA C=C(C)[C@H](C)C(C)=O 101013139 OMLNXIAGTIURON-LURJTMIESA-N 112.172 1.788 30 50 ADEA CO[C@@H]1CCC[C@H]1NC[C@H](C)C#N 251161359 ZWJVJBYCRMRVLH-OPRDCNLKSA-N 182.267 1.303 30 50 ADEA N#Cc1ncn(CCC2CCCC2)n1 300717882 YSSHKTOUCHDXLY-UHFFFAOYSA-N 190.250 1.730 30 50 ADEA CC1=C(C)C(=O)C(C)=C(C)C1=O 87597 WAMKWBHYPYBEJY-UHFFFAOYSA-N 164.204 1.811 30 50 ADEA biogenic,in-vivo COc1ccc(OC[C@@H]2CO2)cc1 162761 AVWGFHZLPMLKBL-SNVBAGLBSA-N 180.203 1.473 30 50 ADEA in-vitro C=C(CO)c1ccccn1 5137888 YMJQERFTJRYEGU-UHFFFAOYSA-N 135.166 1.087 30 50 ADEA C[C@@H](C#N)O[C@H]1CCCCO1 39089286 DZRCMYKHYHXEAJ-YUMQZZPRSA-N 155.197 1.442 30 50 ADEA Cc1c(Cl)ccnc1C#N 95642098 MJODFLLYNOLNAV-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA in-vitro C/C(=N/O)c1ccc([N+](=O)[O-])cc1 100056217 GFNBZVFYQPTWRK-TWGQIWQCSA-N 180.163 1.793 30 50 ADEA CC(C)(O)CNc1ccc(C#N)nc1 131903260 ATKIFZHPGNEMBJ-UHFFFAOYSA-N 191.234 1.136 30 50 ADEA C=C[C@@H]1CCC[C@@H](N)C1 144174922 YUFHIVZCQWFSIJ-HTQZYQBOSA-N 125.215 1.690 30 50 ADEA CC(=O)c1ccccc1C#N 168073 UZSGWJQJDLCCFN-UHFFFAOYSA-N 145.161 1.761 30 50 ADEA in-vitro COc1ccc([C@@H](C#N)C(C)=O)cc1 254400 RCHYZFMBSVFQPT-NSHDSACASA-N 189.214 1.891 30 50 ADEA biogenic,in-vitro C=C[C@@](C)(O)C(=O)OCC(C)C 2470947 CSBPGCNNCFKIHE-SECBINFHSA-N 172.224 1.123 30 50 ADEA C/C(=N\N)c1cccs1 5910161 PHGXPZJZBQJPCO-VMPITWQZSA-N 140.211 1.431 30 50 ADEA C=C([C@@H](C)O)[S@@](=O)c1ccccc1 43198933 SBZUEMBHBVNKRV-OQPBUACISA-N 196.271 1.689 30 50 ADEA Cc1cc(C)c(CO)c(C)c1/C=N/O 100697429 JACAKGJKFAZQDD-LFYBBSHMSA-N 193.246 1.912 30 50 ADEA Cc1nocc1CC#N 169222529 NHAWBTBXIOOVKO-UHFFFAOYSA-N 122.127 1.049 30 50 ADEA CC(C)(C=O)[C@H]1CCCCO1 219235826 OQHQZHQRAAQJMN-MRVPVSSYSA-N 156.225 1.781 30 50 ADEA in-vitro CC(C)(N)Cc1ccc(C#N)cc1 238141711 NJLBVZPEGLMQTK-UHFFFAOYSA-N 174.247 1.838 30 50 ADEA COc1ccc(/C=N/O)cc1OC 12406777 LHZIVRAMZJJLAP-UXBLZVDNSA-N 181.191 1.512 30 50 ADEA in-vitro OCC/N=C(\S)Nc1ccccc1 18207968 MFCXZZJQPDIXAS-UHFFFAOYSA-N 196.275 1.377 30 50 ADEA in-vitro COc1ccnc(C#N)c1F 214905151 MXLCESBWIHSGLC-UHFFFAOYSA-N 152.128 1.101 30 50 ADEA N#CCc1cccc([N+](=O)[O-])c1 1586822 WAVKEPUFQMUGBP-UHFFFAOYSA-N 162.148 1.661 30 50 ADEA in-vitro C#C[C@@](C)(O)CC/C=C(\C)CO 25624144 RXWGDTVJGRJDLD-OLKPEBQYSA-N 168.236 1.089 30 50 ADEA N#Cc1ccnnc1Cl 39215692 GAQMHKPMJLFJPC-UHFFFAOYSA-N 139.545 1.002 30 50 ADEA in-vitro Cc1ccc2c(c1)NC(=O)[C@H]2C=O 100057800 DMGZZKBQJHNTBD-QMMMGPOBSA-N 175.187 1.230 30 50 ADEA in-vitro C#Cc1ccnc(F)c1 113822733 ILBPOVDTQFWVJC-UHFFFAOYSA-N 121.114 1.202 30 50 ADEA in-vitro C[C@H](O)C/N=C/c1ccccc1 12341637 BTMWXMBVBRUMPM-OHMLCJAVSA-N 163.220 1.486 30 50 ADEA C=C(Br)[C@@H]1COC(=O)C1 43198959 NSSWZTUSHBSMIG-YFKPBYRVSA-N 191.024 1.458 30 50 ADEA C1[C@H]2[C@@H]3C[C@H]4[C@H]5[C@@H]([C@H]1[C@@H]3[C@@]51CO1)[C@H]24 238860562 ZYGOBDOCEWVODD-ULUQPUQLSA-N 174.243 1.533 30 50 ADEA in-vitro N#CCN1CCc2c(F)cccc2C1 335914239 MPOCJDDVPDYMTH-UHFFFAOYSA-N 190.221 1.707 30 50 ADEA CC(C)(C)OC(=O)C1CC(C=O)C1 1857784584 NPADPCUFDVAIRY-UHFFFAOYSA-N 184.235 1.553 30 50 ADEA C#CCc1ccccc1 2504704 NGKSKVYWPINGLI-UHFFFAOYSA-N 116.163 1.862 30 50 ADEA in-vitro C=CCc1ccccc1N 33753722 LVFFFZMLLZHVNL-UHFFFAOYSA-N 133.194 1.997 30 50 ADEA in-vitro N/C=C1/Cc2ccccc2C1=O 100376269 HJOUSWJOPKLCGA-VURMDHGXSA-N 159.188 1.268 30 50 ADEA in-man C[C@@H]1CCCC[C@]1(C)NC(=O)CC#N 306426095 JUQFDBOKRWIYEV-KOLCDFICSA-N 194.278 1.985 30 50 ADEA N#CCN1CCc2ccccc21 11804966 BRGHGUOTLPIBKE-UHFFFAOYSA-N 158.204 1.573 30 50 ADEA in-vitro C#C[C]1[CH][CH][CH][CH]1 100084037 XBKQGLGLECLKKO-UHFFFAOYSA-N 89.117 1.025 30 50 ADEA N#CCOc1cccn2c(C#N)cnc12 379850392 IVPJTKRBCOHUSP-UHFFFAOYSA-N 198.185 1.108 30 50 ADEA COC(=O)c1cccc(C=O)c1C#N 536953004 GMNWSSAQOJSJKH-UHFFFAOYSA-N 189.170 1.157 30 50 ADEA in-vitro O=C1C=CC(=O)c2c(O)ccc(O)c21 901191 RQNVIKXOOKXAJQ-UHFFFAOYSA-N 190.154 1.033 30 50 ADEA biogenic,in-vivo C#C[C@@H](O)[C@H](C)CCC 2579214 WONUPNLSAKXVSN-HTQZYQBOSA-N 126.199 1.417 30 50 ADEA O=C(/C=N/O)Nc1cccc(Cl)c1 22002346 GONPFFPCDZHBNR-BJMVGYQFSA-N 198.609 1.739 30 50 ADEA CC1(C)COC=CC1=O 144780741 BGGDKAQMCPVWJR-UHFFFAOYSA-N 126.155 1.126 30 50 ADEA in-vitro C#C[C@@H]1CCCNCC1 168863704 DCEIWIXQAAJCCV-MRVPVSSYSA-N 123.199 1.009 30 50 ADEA N#CCC(=O)Nc1ccccc1F 91998 RDAXFILTEIFLSA-UHFFFAOYSA-N 178.166 1.678 30 50 ADEA in-vitro C#Cc1cccc(OC)c1 2531040 ZASXCTCNZKFDTP-UHFFFAOYSA-N 132.162 1.677 30 50 ADEA in-vitro N#Cc1ccnc(SCC(=O)O)c1 19518912 GVEGLQTZWPLJJO-UHFFFAOYSA-N 194.215 1.130 30 50 ADEA N#C[C@H]1C[C@@H]2CC[C@H](C1)N2 101705068 BXDHBYQLGINUKZ-WHUPJOBBSA-N 136.198 1.041 30 50 ADEA in-vitro COCCB1OC(C)(C)C(C)(C)O1 206185244 WRXQLGJBDGCOQA-UHFFFAOYSA-N 186.060 1.725 30 50 ADEA in-vitro N#CCc1ccc(C(=O)O)cc1 1704339 RSGBXCFAYHOKQZ-UHFFFAOYSA-N 161.160 1.451 30 50 ADEA in-vitro C=CCC(C)(C)O 2164075 UYOPRNGQFQWYER-UHFFFAOYSA-N 100.161 1.333 30 50 ADEA in-vitro SCCc1ccccn1 4522277 NJUDGWVAKJCALG-UHFFFAOYSA-N 139.223 1.554 30 50 ADEA in-vitro CN(C(=O)CC#N)c1ccccc1 19502984 TYNMTKVSZGKSFB-UHFFFAOYSA-N 174.203 1.563 30 50 ADEA N#Cc1c[nH]c2cccnc12 24429344 XURZLRKJXZOAGB-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA Cc1cnc(Cl)c(C#CCO)c1 39961292 QBEMVFQKOZYKQS-UHFFFAOYSA-N 181.622 1.387 30 50 ADEA in-vitro CC(C)(C#N)c1ccc(N)cn1 42684553 ONYGTHTZAUUIJI-UHFFFAOYSA-N 161.208 1.465 30 50 ADEA Cc1csc(N)c1C#N 240825 VVLPOLLOKMOHOP-UHFFFAOYSA-N 138.195 1.510 30 50 ADEA in-vitro C#CC[n+]1ccn2cccc2c1C 270651 YEXDTUPDTAFGAQ-UHFFFAOYSA-N 171.223 1.168 30 50 ADEA C#CC(C)(C)C 2040198 PPWNCLVNXGCGAF-UHFFFAOYSA-N 82.146 1.666 30 50 ADEA in-vitro C=C[C@@H](C)CC[C@@H](O)C(C)(C)O 2109408 SKKRPDNROZIXRQ-RKDXNWHRSA-N 172.268 1.721 30 50 ADEA biogenic O/N=C/C=C/c1ccco1 3200730 GCQQNIZGZHEFKI-JOEIGAFWSA-N 137.138 1.753 30 50 ADEA CN(C)CCC/N=C/c1ccccn1 135707541 FSLCMOHJUTZRFI-ZRDIBKRKSA-N 191.278 1.452 30 50 ADEA C[C@H]1COCC[C@@H]1C#N 166868640 KNGCBCDISSWKHZ-NKWVEPMBSA-N 125.171 1.183 30 50 ADEA in-vitro C1[C@H]2[C@@H]3[C@H]4C[C@@H]5[C@@H]([C@H]2C2(CO2)[C@@H]35)[C@H]14 238856486 VZMFKLLYFNWTGE-PMODSARVSA-N 174.243 1.533 30 50 ADEA in-vitro N#Cc1c(Cl)nnc2c1CCC2 260202379 QKYHVGHGQPHRNZ-UHFFFAOYSA-N 179.610 1.490 30 50 ADEA N#CCc1ccccc1F 406998 DAVJMKMVLKOQQC-UHFFFAOYSA-N 135.141 1.892 30 50 ADEA in-vitro O=C(O)C#Cc1ccc(Cl)cc1 1600344 HXUUKDJAFBRYMD-UHFFFAOYSA-N 180.590 1.776 30 50 ADEA C=C[C@@](C)(O)CCC 2002840 JNLMZYGDTPRAMM-SSDOTTSWSA-N 114.188 1.724 30 50 ADEA Cc1cc([N+](=O)[O-])ccc1C#N 2384149 RNTFKDBRMXYEPR-UHFFFAOYSA-N 162.148 1.775 30 50 ADEA SC1CCCC1 4501358 WVDYBOADDMMFIY-UHFFFAOYSA-N 102.202 1.859 30 50 ADEA endogenous,in-man C=CCCC[C@H](O)C=C 14616375 PCELKVAQHUEQKH-MRVPVSSYSA-N 126.199 1.890 30 50 ADEA CN(CCC=O)C(=O)OC(C)(C)C 38865929 JBAKABOTZNERRZ-UHFFFAOYSA-N 187.239 1.442 30 50 ADEA in-vitro Cc1cccc(C(=O)C#N)c1 100173198 JEOHRIFJRDJKGQ-UHFFFAOYSA-N 145.161 1.701 30 50 ADEA in-vitro CC(C)(C)[C@@]1(C)O[C@H]1C#N 307376134 VESCPZYUACEXSK-XPUUQOCRSA-N 139.198 1.714 30 50 ADEA COc1ccc(CNCC#N)cc1 20045931 YLTXKLKHLKFNLB-UHFFFAOYSA-N 176.219 1.308 30 50 ADEA in-vitro CCCCC[C@H]1CO1 1609009 NMOFYYYCFRVWBK-ZETCQYMHSA-N 114.188 1.966 30 50 ADEA in-vitro N#Cc1cnc(Cl)nc1Cl 11919421 KMHSUNDEGHRBNV-UHFFFAOYSA-N 173.990 1.655 30 50 ADEA in-vitro N#CC1(N2CCOCC2)CCCC1 19619942 FKGGDZUTOZLKTF-UHFFFAOYSA-N 180.251 1.155 30 50 ADEA in-vitro C[C@H](C#N)NC(=O)CCC1CC1 308148027 LIVLIQOQYNDHHM-SSDOTTSWSA-N 166.224 1.205 30 50 ADEA CCCCOC[C@H]1CO1 2038304 YSUQLAYJZDEMOT-ZETCQYMHSA-N 130.187 1.202 30 50 ADEA in-vitro Cc1cc(F)cc(/C(N)=N/O)c1 162463510 VKHMLWOVWNULNP-UHFFFAOYSA-N 168.171 1.229 30 50 ADEA COc1ccc(C=NO)cc1 242495158 FXOSHPAYNZBSFO-UHFFFAOYSA-N 151.165 1.503 30 50 ADEA C=CC[N@+]1(C)C[C@H](C)C(=NO)C[C@@H]1C 253488228 ZUWREXCVCPYHJP-OUJBWJOFSA-O 197.302 1.878 30 50 ADEA N#Cc1ccccc1F 164450 GDHXJNRAJRCGMX-UHFFFAOYSA-N 121.114 1.697 30 50 ADEA in-vitro CN(C)c1ccc(C=O)cc1C#N 2243859 QFGBDJDMBCDTFM-UHFFFAOYSA-N 174.203 1.437 30 50 ADEA COc1ccc(N)cc1C#N 3076636 BZNMIDYUSWEPOM-UHFFFAOYSA-N 148.165 1.149 30 50 ADEA in-vitro Cc1cc(C#N)nc(C#N)c1 5330607 UDIJBVDRYHKNDU-UHFFFAOYSA-N 143.149 1.133 30 50 ADEA CO/N=C\c1ccc(NC(C)=O)cc1 25724136 VJNYDHXANJWDAM-XFFZJAGNSA-N 192.218 1.625 30 50 ADEA COc1nc(Cl)ccc1C#N 34286079 BXDPLINBPHQTHU-UHFFFAOYSA-N 168.583 1.615 30 50 ADEA in-vitro COc1ccc(C=O)cc1CC#N 225393647 GZHBVJUDRTZITK-UHFFFAOYSA-N 175.187 1.574 30 50 ADEA N#Cc1ccc(Cl)c(N)n1 263623525 IFVFAUHRZHNHSU-UHFFFAOYSA-N 153.572 1.189 30 50 ADEA C#C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C1 952959865 GCHLQQRBGMRWGF-DTORHVGOSA-N 195.262 1.923 30 50 ADEA C#C[C@](C)(O)CCCC 2168950 KHKXRZKMAVADSE-QMMMGPOBSA-N 126.199 1.561 30 50 ADEA COc1ccc(C#N)c(OC)c1 3861193 RYRZSQQELLQCMZ-UHFFFAOYSA-N 163.176 1.575 30 50 ADEA in-vitro [N-]=[N+]=Nc1cnnc(O)c1Cl 17005031 NSPQISUNCJYZIE-UHFFFAOYSA-N 171.547 1.777 30 50 ADEA in-vitro CN(C)/C=N/c1ccc2nonc2c1 18097465 BJGYYUDLLLYSCJ-UXBLZVDNSA-N 190.206 1.444 30 50 ADEA O=CC1C[C@@H]2C[C@H]2C1 126833089 FJCKHVMOZVPJID-RNFRBKRXSA-N 110.156 1.231 30 50 ADEA Cc1ccc(B2OCCCO2)cc1C 169747485 CCIUKBNSPVDPBE-UHFFFAOYSA-N 190.051 1.436 30 50 ADEA in-vitro O=CC(C=O)c1cccc([N+](=O)[O-])c1 1535514071 CPTKEEFTDCSUBU-UHFFFAOYSA-N 193.158 1.076 30 50 ADEA CCCCC#CCO 2579171 OGDYROFIIXDTQK-UHFFFAOYSA-N 112.172 1.172 30 50 ADEA in-vitro N#Cc1ccccc1/C=C/C(=O)O 4751963 HQVOPXGNHGTKOD-AATRIKPKSA-N 173.171 1.656 30 50 ADEA biogenic,in-vitro C[C@@H](C=O)C(=O)c1ccccc1F 160390789 PBEHABPPWOTEJI-ZETCQYMHSA-N 180.178 1.843 30 50 ADEA CC(C)(C)[C@H](O)CS 196315624 UENPGNCUIKEXAX-RXMQYKEDSA-N 134.244 1.323 30 50 ADEA N#Cc1c[nH]c2ccc([N+](=O)[O-])cc12 113131 AKLPDARNWZLNPV-UHFFFAOYSA-N 187.158 1.948 30 50 ADEA Cc1cc(C#N)cnc1F 2384025 ODAVABJWORVQDH-UHFFFAOYSA-N 136.129 1.401 30 50 ADEA in-vitro C#C[C@@H](C)NC1CCCCC1 63772499 RJUDENKDQFXMGK-SECBINFHSA-N 151.253 1.930 30 50 ADEA N#Cc1ccc2c(n1)CCCC2 88613825 HWVIKBAAKYHVHW-UHFFFAOYSA-N 158.204 1.832 30 50 ADEA in-vitro C=CC12CCC(CO)(CC1)CO2 116535088 IPTTYNMDNSUNMR-UHFFFAOYSA-N 168.236 1.494 30 50 ADEA in-vitro CCCc1nc(C#N)co1 170615408 CRJQNFHYXCSHEW-UHFFFAOYSA-N 136.154 1.499 30 50 ADEA in-vitro N#Cc1cnccc1C(F)(F)F 163228 DHIRCRHQLUNYDS-UHFFFAOYSA-N 172.109 1.972 30 50 ADEA in-vitro N#C[C@H]1CC[C@@H]1C#N 404810 CZPLUOCTUPJSIZ-PHDIDXHHSA-N 106.128 1.060 30 50 ADEA C#C[C@H](O)c1ccccc1 2038031 UIGLAZDLBZDVBL-VIFPVBQESA-N 132.162 1.353 30 50 ADEA in-vitro N#Cc1cccc(Cl)c1N 2580749 FAHVRFGAGJMXHW-UHFFFAOYSA-N 152.584 1.794 30 50 ADEA in-vitro Cc1ccc(/C(N)=N\O)cc1 12370924 NKJXMLIWSJATEE-UHFFFAOYSA-N 150.181 1.090 30 50 ADEA in-vitro CNc1ccc(N)cc1C#N 20135049 PKQSNPPWBULKKQ-UHFFFAOYSA-N 147.181 1.182 30 50 ADEA CC[C@@H](C)C#N 1648961 RCEJCSULJQNRQQ-RXMQYKEDSA-N 83.134 1.556 30 50 ADEA in-vitro C[C@H](O)CC(C)(C)S 14589124 FDBQLLMYSACLPB-YFKPBYRVSA-N 134.244 1.466 30 50 ADEA endogenous,in-man N#Cc1csc(CN)c1 34617600 OSDGTEZAPBYUQX-UHFFFAOYSA-N 138.195 1.078 30 50 ADEA in-vitro COC(=O)C#Cc1ccc(C=O)cc1 43214923 RUKGSBMVYKZHME-UHFFFAOYSA-N 188.182 1.024 30 50 ADEA C#CC1CN(C(=O)OC(C)(C)C)C1 72194083 UENGYBYGCXKNRF-UHFFFAOYSA-N 181.235 1.487 30 50 ADEA in-vitro O=CC1(C(F)F)CCOCC1 213852593 GVPSJFWEAVUQGQ-UHFFFAOYSA-N 164.151 1.247 30 50 ADEA CC(C)(C)OC(=O)c1cc(C#N)on1 260405991 GYUFDQWXWDMAKP-UHFFFAOYSA-N 194.190 1.502 30 50 ADEA Cc1cc(O)cc(C)c1C#N 162654 KZEJTKHRBQWACL-UHFFFAOYSA-N 147.177 1.881 30 50 ADEA in-vitro O=C1CCCC2=C1C[C@@H](C(=O)O)CC2 2519636 AGYXLJXXQOPJSZ-QMMMGPOBSA-N 194.230 1.921 30 50 ADEA C#C[C@H](O)CCCC 4283778 SHSFXAVQBIEYMK-ZETCQYMHSA-N 112.172 1.171 30 50 ADEA in-vitro N/C(=N\O)c1ccccc1Cl 12504600 QTFXBVGIXZOOAY-UHFFFAOYSA-N 170.599 1.435 30 50 ADEA in-vitro O=C1C=CC=C[C@H]2C[C@H]12 71785320 BMYAHGFOXUAXIW-BQBZGAKWSA-N 120.151 1.318 30 50 ADEA N#C[C@@H]1C[C@H]2C=C[C@H]1C2 100419546 BMAXQTDMWYDIJX-FXQIFTODSA-N 119.167 1.722 30 50 ADEA in-vitro C[C@H]1CN(CCC#N)C[C@H](C)O1 19808982 BEJUPEKPJOPODY-IUCAKERBSA-N 168.240 1.009 30 50 ADEA in-vitro CCCO/N=C/c1ccc[n+]([O-])c1 38816935 RUJKSMDPWGKEQQ-JXMROGBWSA-N 180.207 1.081 30 50 ADEA C=C[C@@]12[C@H]3[C@@H]4C[C@@H]([C@H]5[C@@H]4[C@@H]51)[C@H]32 251919623 AECNVNHSMYWLCL-YQXCORLQSA-N 144.217 1.930 30 50 ADEA N#Cc1ccc(OC[C@@H]2CO2)cc1 170086 WREXVDPOLDOXJL-SNVBAGLBSA-N 175.187 1.336 30 50 ADEA in-vitro C=CCOC(=O)CCC(=O)OCC=C 1577278 HABAXTXIECRCKH-UHFFFAOYSA-N 198.218 1.225 30 50 ADEA in-vitro C=CC[C@]1(CO)CCCCN1 642876992 CEDMSBKBDAHRKN-SECBINFHSA-N 155.241 1.067 30 50 ADEA Cc1ccsc1C#N 2510165 ALZHYEITUZEZMT-UHFFFAOYSA-N 123.180 1.928 30 50 ADEA in-vitro C#Cc1cc(F)cc(F)c1 2526549 OTDGZDMGSFBZLI-UHFFFAOYSA-N 138.116 1.946 30 50 ADEA in-vitro Fc1cccc(OC[C@@H]2CO2)c1 22210330 SESYYUSVZQAGGO-SECBINFHSA-N 168.167 1.603 30 50 ADEA CC1CC(C#N)(C(=O)O)C1 70068610 HTWFQSVKVYTKCL-UHFFFAOYSA-N 139.154 1.011 30 50 ADEA in-vitro C=CC[N+](C)(C)CC=C 1689543 YIOJGTBNHQAVBO-UHFFFAOYSA-N 126.223 1.435 30 50 ADEA in-vitro C#CCCCCCCCO 5282254 XTCPLAOSDRPLKZ-UHFFFAOYSA-N 140.226 1.953 30 50 ADEA in-vitro CC(=O)OCc1cccc(C#N)c1 34075869 HASPIPUGHLZBHX-UHFFFAOYSA-N 175.187 1.621 30 50 ADEA C1=C[C@@H]2O[C@@H]2C=C[C@@H]2C[C@H]12 104286369 BLHFDDRFFCSGHL-SPJNRGJMSA-N 134.178 1.516 30 50 ADEA N#Cc1ccc(NCC(F)F)cn1 131917298 PFOUXRFXORHIPE-UHFFFAOYSA-N 183.161 1.630 30 50 ADEA C=CC[C@@](C)(N)C(F)F 1857778261 SMYQDWMFWMZDLU-ZCFIWIBFSA-N 135.157 1.545 30 50 ADEA N#Cc1ccc(N)c(Cl)c1 157168 OREVCMGFYSUYPX-UHFFFAOYSA-N 152.584 1.794 30 50 ADEA in-vitro CC(C)(C)C(=O)CC#N 159361 MXZMACXOMZKYHJ-UHFFFAOYSA-N 125.171 1.515 30 50 ADEA in-vitro C=CCN(CC=C)C(=O)C(F)(F)F 1689541 YLFAOCVUPKJNHP-UHFFFAOYSA-N 193.168 1.749 30 50 ADEA N#CCOc1ccc(F)c(F)c1 15442724 YXAABGWDHSEBDP-UHFFFAOYSA-N 169.130 1.867 30 50 ADEA CC/C(=N\O)c1ccc(O)cc1O 16975512 BYURKXUVPLZDSO-CSKARUKUSA-N 181.191 1.686 30 50 ADEA NC1=CC(=O)C[C@@H](c2ccco2)C1 22126780 GCCVDWMQBDFSNA-ZETCQYMHSA-N 177.203 1.569 30 50 ADEA Cc1cscc1C#N 39247338 GJMSUOPXSZFRTE-UHFFFAOYSA-N 123.180 1.928 30 50 ADEA in-vitro CC1(C)OB(C2CC(N)C2)OC1(C)C 1772717605 PSUIPVBIMHJHAV-UHFFFAOYSA-N 197.087 1.570 30 50 ADEA CSc1nc(N)c(C#N)s1 39461 USUFPYSYQQCDED-UHFFFAOYSA-N 171.250 1.319 30 50 ADEA biogenic O=CCc1cccc(F)c1 2581174 KWRVVGCOELJXPN-UHFFFAOYSA-N 138.141 1.567 30 50 ADEA N#Cc1cc2cccnc2nc1N 4352648 OAKUSQCSHYQNHJ-UHFFFAOYSA-N 170.175 1.084 30 50 ADEA in-vitro C[C@@]12CCCC[C@@H]1O2 4428497 FIEKVYPYFQSFTP-NKWVEPMBSA-N 112.172 1.718 30 50 ADEA in-vitro N#Cc1c[nH]c2ccc(O)cc12 26895398 CXKOJSYDMZPWIK-UHFFFAOYSA-N 158.160 1.745 30 50 ADEA C#Cc1ccc(C=O)c(F)c1 91252109 SLSHYCVXNLXDGU-UHFFFAOYSA-N 148.136 1.620 30 50 ADEA in-vitro O=[N+]([O-])c1cccc(/C=N\O)c1 100423610 GQMMRLBWXCGBEV-YVMONPNESA-N 166.136 1.403 30 50 ADEA C#CCOCC(OCC)OCC 167769664 KLXXQIJFXGGJDF-UHFFFAOYSA-N 172.224 1.035 30 50 ADEA in-vitro C1=C[C@@H]2[C@H]3O[C@H]3[C@@H]3C=C[C@H]1[C@H]23 257346541 PJERZLSMZRIHRP-DHIPOSGJSA-N 146.189 1.372 30 50 ADEA N#CCc1cc(F)c(F)c([N+](=O)[O-])c1 257979232 DOEPHKMXBOEKAG-UHFFFAOYSA-N 198.128 1.939 30 50 ADEA O=CC1([C@@H]2CCCCO2)CC1 686655581 VYPREXPRSCLDSP-QMMMGPOBSA-N 154.209 1.535 30 50 ADEA COc1cc(C)nc(C)c1C#N 406607 NGIAOBZLHSKRHX-UHFFFAOYSA-N 162.192 1.579 30 50 ADEA CC(C)(O)C#Cc1ccc(C(=O)O)o1 19088521 CIYFOZXWJAHTCN-UHFFFAOYSA-N 194.186 1.100 30 50 ADEA CC1(C)OC[C@@H](CCC=O)O1 140189074 HLPAUCHFDOXHSC-SSDOTTSWSA-N 158.197 1.117 30 50 ADEA N#CCCN1CCC=C(F)C1 335596332 MEDMRSNSJFIXBG-UHFFFAOYSA-N 154.188 1.459 30 50 ADEA N#Cc1c(N)cccc1F 153053 IQUNZGOZUJITBJ-UHFFFAOYSA-N 136.129 1.280 30 50 ADEA in-vitro C=CCOC(=O)C(=C)C 1561515 FBCQUCJYYPMKRO-UHFFFAOYSA-N 126.155 1.292 30 50 ADEA N#Cc1cncs1 35322848 XWXPRCDFFCVMNT-UHFFFAOYSA-N 110.141 1.015 30 50 ADEA in-vitro C#Cc1cccc(C)n1 39642421 RUFOVPQUNXLVFW-UHFFFAOYSA-N 117.151 1.371 30 50 ADEA C#CCN[C@H](C)Cc1cccc(F)c1 162230936 HTVHCYKHCPBVPN-SNVBAGLBSA-N 191.249 1.980 30 50 ADEA COC(=O)c1ccc(Cl)c(C#N)n1 225391273 NHGIPJRHOJRNAT-UHFFFAOYSA-N 196.593 1.393 30 50 ADEA in-vitro COc1cc(C#N)cc(Cl)c1O 995872 GQXBIXKRMCRSCG-UHFFFAOYSA-N 183.594 1.926 30 50 ADEA FC(F)C(F)(F)OC[C@H]1CO1 4976474 HFNPKDDYCOMYLN-GSVOUGTGSA-N 174.093 1.260 30 50 ADEA CC/C(C)=N\NC(=N)N/N=C(\C)CC 25624831 KIWKTSYNMNRQCX-NTLHZVPKSA-N 197.286 1.672 30 50 ADEA N#Cc1cn2ccccc2n1 34278179 RLPRLFSCQQQVAE-UHFFFAOYSA-N 143.149 1.206 30 50 ADEA in-vitro COc1c(C#N)cccc1[N+](=O)[O-] 102003779 FSYULSNQWMXUNS-UHFFFAOYSA-N 178.147 1.475 30 50 ADEA CCC[C@]1(C)O[C@H]1C#N 143849850 WRHJTRMKXAMWMX-BQBZGAKWSA-N 125.171 1.468 30 50 ADEA N#Cc1ccc(F)cc1[N+](=O)[O-] 161232 MNEAKKQYFSYZEU-UHFFFAOYSA-N 166.111 1.606 30 50 ADEA in-vitro O=CCc1ccc(F)cc1 2581175 KCXZRESSSSYYCW-UHFFFAOYSA-N 138.141 1.567 30 50 ADEA in-vitro CCC[C@@](C)(N)C#N 19281935 GAVGQLYTJJGLTH-ZCFIWIBFSA-N 112.176 1.027 30 50 ADEA COCCC1(C=O)CC1 306476113 XQJSSEXOKZAWAI-UHFFFAOYSA-N 128.171 1.002 30 50 ADEA N#Cc1c(N)sc2c1CCOC2 168879 XCCSOSJCWRZLPA-UHFFFAOYSA-N 180.232 1.275 30 50 ADEA in-vitro COc1ccc([C@H](C#N)C(C)=O)cc1 254394 RCHYZFMBSVFQPT-LLVKDONJSA-N 189.214 1.891 30 50 ADEA biogenic,in-vitro CC(C)OCCC#N 1847865 BMSYXLRQGIFLFO-UHFFFAOYSA-N 113.160 1.325 30 50 ADEA N#Cc1c(N)sc(C=O)c1Cl 2510650 XIZSUYSWKGAOCN-UHFFFAOYSA-N 186.623 1.668 30 50 ADEA in-vitro N#CCc1ccncc1Br 35569990 XAOBSLPTEJADHP-UHFFFAOYSA-N 197.035 1.910 30 50 ADEA C#Cc1nc(Cl)ncc1C 1857785241 ZGKIDKHAEFDNOV-UHFFFAOYSA-N 152.584 1.420 30 50 ADEA C#C[C@](C)(O)CCC=C 2563329 PVJVUJJZSINIGV-QMMMGPOBSA-N 124.183 1.337 30 50 ADEA C[C@H](NC(=O)CC#N)c1ccccc1 2740675 RZFUCBLCIHIKHV-VIFPVBQESA-N 188.230 1.777 30 50 ADEA in-vitro N#CCOc1ccc2c(c1)OCC2=O 4108242 PMJFGWOSLPPHOM-UHFFFAOYSA-N 189.170 1.164 30 50 ADEA CCOC(=O)[C@H]1C(=O)C=CC[C@@H]1C 4531697 CFQIYLYEYJYZEO-IONNQARKSA-N 182.219 1.331 30 50 ADEA in-vitro C#Cc1cccc(NC(C)=O)n1 140466805 VNHLYLCISUTYJM-UHFFFAOYSA-N 160.176 1.021 30 50 ADEA ON=CC1=CC2C=C[C@@H]3C1[C@@H]3C=C2 254742298 SMEHXSHGJJOGAL-VRDOTXMESA-N 173.215 1.991 30 50 ADEA CN(CC#N)C(=O)[C@@H]1CCCC12CC2 527534410 SOMVZVTXGXTCNM-VIFPVBQESA-N 192.262 1.549 30 50 ADEA COC(=O)[C@@]1(C=O)CC=CCC1 1772717936 LEYRYSALGQSTPY-VIFPVBQESA-N 168.192 1.085 30 50 ADEA N#Cc1cccc2c1CCC2=O 3846890 SCTBWJINDJVNDM-UHFFFAOYSA-N 157.172 1.687 30 50 ADEA in-vitro CC(=O)[C@H](C#N)c1ccccn1 5498774 ZKSFBSZAPWNWFK-QMMMGPOBSA-N 160.176 1.278 30 50 ADEA N#Cc1cccc2c(O)ccnc12 34364913 VFERFNFGHIWLEM-UHFFFAOYSA-N 170.171 1.812 30 50 ADEA in-vitro COC(=O)c1ccc(CC#N)cc1 382904 XRZGMNGGCZTNGE-UHFFFAOYSA-N 175.187 1.539 30 50 ADEA in-vitro C=C(C)[C@](C)(O)C#CCN(CC)CC 2485647 DLMKNOVJWMVIGR-GFCCVEGCSA-N 195.306 1.659 30 50 ADEA O=C[C@@H]1C[C@H]1c1ccncc1 12370898 AAYIHILOKBYQEP-IUCAKERBSA-N 147.177 1.384 30 50 ADEA in-vitro COc1cc(N)c([N+](=O)[O-])cc1C#N 116401539 MZSOAOZWWJQCHD-UHFFFAOYSA-N 193.162 1.057 30 50 ADEA in-vitro N#CCc1cccc(CC#N)c1 135700 GRPFZJNUYXIVSL-UHFFFAOYSA-N 156.188 1.819 30 50 ADEA in-vitro O=C1C=C(Cl)CC1 2004732 KGKOCLPNPRMNSQ-UHFFFAOYSA-N 116.547 1.472 30 50 ADEA in-vitro COC(=O)[C@H](C#N)C1=CCCCC1 4822606 PZHBBPQFEOOLQL-SECBINFHSA-N 179.219 1.800 30 50 ADEA CCOC(=O)c1ccc(F)c(C#N)c1 44200635 AIVREXPGXTVOOR-UHFFFAOYSA-N 193.177 1.874 30 50 ADEA N#Cc1ccc2c(=O)ccoc2c1 166904148 JSMFLJPIYHCDPN-UHFFFAOYSA-N 171.155 1.665 30 50 ADEA C=C(C)Cn1c(C#N)nc(C)c1C 585122882 FTJHWTXDQYXDRC-UHFFFAOYSA-N 175.235 1.948 30 50 ADEA Cc1c(C(F)(F)F)n[nH]c1/C=N/O 2325791695 QKCAGIRPCPFDAP-WTDSWWLTSA-N 193.128 1.545 30 50 ADEA CCC1(CC)O[C@@]1(CC)C(=O)OC 147436090 UFZMLSNZYQVVCB-JTQLQIEISA-N 186.251 1.897 30 50 ADEA C=CC[C@H](O)C(C)(C)C 2165923 PXYGGMCZALUAQW-ZETCQYMHSA-N 128.215 1.970 30 50 ADEA C[C@@H]1O[C@@H]1C(F)(F)F 8101015 CHQUINRDKAWANM-HRFVKAFMSA-N 126.077 1.336 30 50 ADEA N#Cc1cc(O)cnc1Cl 39316984 RQVMXRHSGUMSLM-UHFFFAOYSA-N 154.556 1.312 30 50 ADEA in-vitro C=C[C@@]1(C)C(=O)[C@@H]2CC=C[C@@H]21 71786879 GRXGSOKNXDSODY-KHQFGBGNSA-N 148.205 1.954 30 50 ADEA N#CC[C@@H]1C[C@@H]2C(=O)CCC[C@@H]2O1 169617511 XQKDQTWAYXXRQE-MRTMQBJTSA-N 179.219 1.427 30 50 ADEA in-vitro COC(=O)[C@H]1CC[C@H](C=O)CC1 242548046 LARSGJZNVQJRMD-ZKCHVHJHSA-N 170.208 1.165 30 50 ADEA Cc1ccccc1NCC#N 1607195 LGQSLWOZIBVRQZ-UHFFFAOYSA-N 146.193 1.931 30 50 ADEA C#Cc1ccc(F)cc1 2534483 QXSWHQGIEKUBAS-UHFFFAOYSA-N 120.126 1.807 30 50 ADEA in-vitro CCN(CC)CC#C[C@](C)(O)C1CC1 22109348 VYOCJBBBCAELID-LBPRGKRZSA-N 195.306 1.493 30 50 ADEA CCOC(=O)[C@@]12CCCC1=CC(=O)C2 95643177 HEGJRWMOGYDXCD-LLVKDONJSA-N 194.230 1.619 30 50 ADEA in-vitro CCOC(=O)[C@@H]1C(=O)C=C(O)C[C@H]1C 409308 GABAYOQGPJPKDK-MUWHJKNJSA-N 198.218 1.217 30 50 ADEA C=CCNS(=O)(=O)c1ccccc1 1760454 AUSDMZUIKMAAEN-UHFFFAOYSA-N 197.259 1.151 30 50 ADEA N#Cc1cccc(OC[C@@H]2CO2)c1 19264984 FUOQXXYHUOKXCY-SNVBAGLBSA-N 175.187 1.336 30 50 ADEA Cc1ccc(C(=O)C#N)cc1 100064625 ZZHRFRDHPAPENB-UHFFFAOYSA-N 145.161 1.701 30 50 ADEA in-vitro C=CC(C)(C)Nc1cnc(C#N)cn1 897533496 PZLZOBCQONPFEQ-UHFFFAOYSA-N 188.234 1.725 30 50 ADEA C=C(CO)CC(C)(C)C 1679557 SSTMSMYLTOSLSY-UHFFFAOYSA-N 128.215 1.971 30 50 ADEA in-vitro COc1ccccc1CC=O 1702974 VKQKGJHUFQGOIX-UHFFFAOYSA-N 150.177 1.437 30 50 ADEA in-vitro CC(=O)c1cccc(C#N)c1 1745805 SBCFGFDAZCTSRH-UHFFFAOYSA-N 145.161 1.761 30 50 ADEA CCC#CC(C)(C)O 2508036 SPLYFWRRAFIWQH-UHFFFAOYSA-N 112.172 1.171 30 50 ADEA in-vitro N#Cc1cc(Br)cnc1N 19736833 UJKZMLZIIIGCMI-UHFFFAOYSA-N 198.023 1.298 30 50 ADEA Cn1cnc2cc(C(=O)CC#N)ccc21 218399260 YBULYAQNBSMOKA-UHFFFAOYSA-N 199.213 1.670 30 50 ADEA N#Cc1cc(O)cc(F)c1 38536986 ATVNHLQIIAOSEM-UHFFFAOYSA-N 137.113 1.403 30 50 ADEA in-vitro CS(=O)(=O)Cc1ccc(C#N)cc1 58239245 PPHUDPUCEPCGDO-UHFFFAOYSA-N 195.243 1.103 30 50 ADEA C=CCOB(OCC=C)OCC=C 169808195 RQNVJDSEWRGEQR-UHFFFAOYSA-N 182.028 1.579 30 50 ADEA N#Cc1c[nH]c(=O)c2sccc12 203862114 JROHERZOPZUATL-UHFFFAOYSA-N 176.200 1.461 30 50 ADEA in-vitro C=C1CC(C)(N)C1 2325885537 JLMLGCHLGUBMLZ-UHFFFAOYSA-N 97.161 1.054 30 50 ADEA O=C(CS)Nc1ccccc1 394061 DLVKRCGYGJZXFK-UHFFFAOYSA-N 167.233 1.555 30 50 ADEA CCO/C=C\C(=O)C(F)(F)F 8698358 YKYIFUROKBDHCY-ARJAWSKDSA-N 168.114 1.668 30 50 ADEA COCCOc1cccc(C#N)c1 19802586 QBSDNRJPVUFLJW-UHFFFAOYSA-N 177.203 1.583 30 50 ADEA in-vitro N#Cc1ccc(CN)s1 33975262 FHYNZXSHHPBOBK-UHFFFAOYSA-N 138.195 1.078 30 50 ADEA in-vitro C#Cc1ncccc1Br 39642423 VINPRHPJAPWMGL-UHFFFAOYSA-N 182.020 1.825 30 50 ADEA in-vitro COC(=O)c1cc(Cl)cc(C#N)c1 95930394 JCOFSHLLQXPNDX-UHFFFAOYSA-N 195.605 1.998 30 50 ADEA in-vitro N#CC1CCC(C#N)CC1 410179 MGWYSXZGBRHJNE-UHFFFAOYSA-N 134.182 1.840 30 50 ADEA C=CCCCC[C@H](O)CO 2539440 UXGHWJFURBQKCJ-QMMMGPOBSA-N 144.214 1.086 30 50 ADEA in-vitro N#Cc1cccc(Br)c1N 4054810 RTIWACSVMFUEBF-UHFFFAOYSA-N 197.035 1.903 30 50 ADEA in-vitro CNC(=O)O/N=C(\C)SC 4652497 UHXUZOCRWCRNSJ-QPJJXVBHSA-N 162.214 1.039 30 50 ADEA endogenous,in-man O/N=C/c1cc(F)ccc1O 34120356 LSBFIKDJEJSBIJ-RUDMXATFSA-N 155.128 1.339 30 50 ADEA CC(=O)c1cccc(C#N)c1O 39073896 BXOIBVZQPXILDX-UHFFFAOYSA-N 161.160 1.466 30 50 ADEA in-vitro C#Cc1csc(C)n1 39134757 FYWOKPLZXCNQSZ-UHFFFAOYSA-N 123.180 1.433 30 50 ADEA in-vitro CCOC(=O)CCC/C=N/O 43762812 BUFDZTBFACGKEG-SOFGYWHQSA-N 159.185 1.180 30 50 ADEA C[C@]1(C#Cc2ccccc2)CO1 137560959 HYEQJEGVUXNHPP-NSHDSACASA-N 158.200 1.827 30 50 ADEA CP(C)(=O)c1ccc(C#N)nc1 1857786669 RLJFZCLFWIYHAT-UHFFFAOYSA-N 180.147 1.201 30 50 ADEA CC(=O)[C@@H](C#N)c1ccccc1 80804 KHNWFTMUBKJWRZ-SNVBAGLBSA-N 159.188 1.883 30 50 ADEA biogenic,in-vitro COc1cccc(OCCC#N)c1 1712640 FUGAVKXXJLPDPT-UHFFFAOYSA-N 177.203 1.988 30 50 ADEA CCCCNCCS 3870759 OUMFAUYLXGTBCX-UHFFFAOYSA-N 133.260 1.306 30 50 ADEA in-vitro N#Cc1c(O)[nH]c2cccnc12 18202450 METOCGOPVSIXJX-UHFFFAOYSA-N 159.148 1.140 30 50 ADEA C#CCC1CC1 113746233 WYQUDTBKJDQONL-UHFFFAOYSA-N 80.130 1.420 30 50 ADEA in-vitro C[Si](C)(C)C#C[C@H](O)C1CC1 169893715 CKDDJLLDFFRJLV-VIFPVBQESA-N 168.312 1.638 30 50 ADEA CC1=CC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 238856377 VVJNELUVYOGFDK-OINDSLJFSA-N 188.226 1.523 30 50 ADEA in-vitro CN[C@H](CC#N)C(F)(F)F 260590825 IMDZNLPULLRJCN-SCSAIBSYSA-N 152.119 1.050 30 50 ADEA Cc1[nH]c(N)c(C#N)c1C 168445 QZVLATXNNPVXEJ-UHFFFAOYSA-N 135.170 1.085 30 50 ADEA in-vitro N#Cc1ccc(F)c(C=O)c1 2541531 QVBHRCAJZGMNFX-UHFFFAOYSA-N 149.124 1.510 30 50 ADEA in-vitro N#C[C@H]1OC(=O)c2ccccc21 38220344 PUIVIZQHTBRFTR-MRVPVSSYSA-N 159.144 1.422 30 50 ADEA COc1ccc(C=O)cc1C#N 71372565 DNIULCZQFGZTRF-UHFFFAOYSA-N 161.160 1.379 30 50 ADEA in-vitro COC(=O)[C@H]1CC[C@H](C=O)CC1 100010202 LARSGJZNVQJRMD-OCAPTIKFSA-N 170.208 1.165 30 50 ADEA COc1nc(OC)c(C#N)cc1F 242495687 GLMOMZLNZMONFP-UHFFFAOYSA-N 182.154 1.110 30 50 ADEA O=C[C@@H]1CC[C@H]2C[C@@H]1CO2 1857786323 KTAHHMSERHRZQZ-RNJXMRFFSA-N 140.182 1.000 30 50 ADEA CC(C)COC(=O)CC#N 2019684 HRGQEKKNLHJZGZ-UHFFFAOYSA-N 141.170 1.099 30 50 ADEA CC[C@@H]1OC(C)=C(O)C1=O 97922822 GWCRPYGYVRXVLI-YFKPBYRVSA-N 142.154 1.154 30 50 ADEA endogenous,in-man C1=C\C[C@@H]2O[C@@H]2C[C@@H]2O[C@H]2C/1 230118712 PNZQGPVRPNZJNS-OLKRBXFBSA-N 152.193 1.261 30 50 ADEA N#CCCCC#N 1672862 ZTOMUSMDRMJOTH-UHFFFAOYSA-N 94.117 1.204 30 50 ADEA in-vitro C#CCOc1ccc([N+](=O)[O-])cc1 4838494 TXSHDUNPZCVHHF-UHFFFAOYSA-N 177.159 1.607 30 50 ADEA in-vitro N#Cc1ccc(N)c(Br)n1 8730193 JSBOFKIYFOMPIY-UHFFFAOYSA-N 198.023 1.298 30 50 ADEA COc1cc(C)cc(C#N)c1 33414801 NLFCGYDEYLLNEN-UHFFFAOYSA-N 147.177 1.875 30 50 ADEA in-vitro C=CC[C@H](O)[C@H]1COC(C)(C)O1 38312348 JLOSETSSWWTNSQ-JGVFFNPUSA-N 172.224 1.075 30 50 ADEA C/[N+]([O-])=C/c1ccccc1 335864 AKVBBQCAQAJLKM-CLFYSBASSA-N 135.166 1.246 30 50 ADEA CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 4098885 SGNXVBOIDPPRJJ-PSASIEDQSA-N 165.236 1.416 30 50 ADEA in-vitro CN(C)/C=N/Cc1ccccc1 32161508 MDCPTIJLAHIMEY-PKNBQFBNSA-N 162.236 1.777 30 50 ADEA C[Si](C)(C)C#CCCN 169919260 PMOCSIGHRYWEGB-UHFFFAOYSA-N 141.290 1.216 30 50 ADEA in-vitro COS(=O)(=O)c1ccc(C)cc1 1599128 VUQUOGPMUUJORT-UHFFFAOYSA-N 186.232 1.330 30 50 ADEA in-vitro Cc1ccc(CCC=O)o1 1762800 WPBUABKBDHGOAJ-UHFFFAOYSA-N 138.166 1.720 30 50 ADEA in-vitro c1ccc(COC[C@@H]2CO2)cc1 2170166 QNYBOILAKBSWFG-SNVBAGLBSA-N 164.204 1.602 30 50 ADEA in-vitro C=C1CC(C)(C(=O)O)C1 95742819 IDHHSXMRNXRQSW-UHFFFAOYSA-N 126.155 1.427 30 50 ADEA in-vitro C=CCOC(=O)[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C 254860735 SZOBRFMKKNAYTL-KYXWUPHJSA-N 196.246 1.529 30 50 ADEA in-vitro CC1(C)CC[C@H](O)[C@@H](C#N)C1 259707028 VIFFOBJJBZWVET-SFYZADRCSA-N 153.225 1.697 30 50 ADEA N#C[C@@]12CCOC[C@H]1CCC(=O)C2 1857779392 LSUSLSZODYGGJN-SCZZXKLOSA-N 179.219 1.286 30 50 ADEA N#CCc1ccsc1 157111 GWZCLMWEJWPFFA-UHFFFAOYSA-N 123.180 1.814 30 50 ADEA in-vitro C=CC(OCC)OCC 404271 MCIPQLOKVXSHTD-UHFFFAOYSA-N 130.187 1.572 30 50 ADEA in-vitro COC(=O)Cc1ccc(C#N)cc1 1433275 OHTZXQYRHDVXLJ-UHFFFAOYSA-N 175.187 1.274 30 50 ADEA in-vitro N#Cc1ccc(-c2cn[nH]c2)cc1 32002508 PLBUGUJAPLDUKA-UHFFFAOYSA-N 169.187 1.948 30 50 ADEA C[C@@]1(c2cccc(F)c2)O[C@@H]1C#N 217414343 DJGRJSRRAUSOQH-ZJUUUORDSA-N 177.178 1.963 30 50 ADEA Cc1ccsc1/C=N/O 165126 ZZGCONMEXMLKLV-QPJJXVBHSA-N 141.195 1.865 30 50 ADEA in-vitro O=C[C@]12CCCC[C@@H]1CCC(=O)O2 43762840 KURDGKUKKYHGNC-PSASIEDQSA-N 182.219 1.451 30 50 ADEA CC[C@H](C)[C@@]1(C)O[C@@]1(C)C(=O)OC 227199907 BSOAETQABZVESV-SFGNSQDASA-N 186.251 1.753 30 50 ADEA C[C@]1(c2ccc(F)cc2)O[C@@H]1C#N 307396695 SHJHDSPOGFHUPB-NXEZZACHSA-N 177.178 1.963 30 50 ADEA CCc1cc(C#N)ccc1C#N 153330 IYELWAPDJVBJLO-UHFFFAOYSA-N 156.188 1.992 30 50 ADEA C#Cc1ccc(CN)cc1 35323262 JQYMHUXNIQEVSX-UHFFFAOYSA-N 131.178 1.127 30 50 ADEA in-vitro C=C[C@@]1(C)CC[C@@H](O)O1 36458530 BIJAVMAZHUQEJX-BQBZGAKWSA-N 128.171 1.060 30 50 ADEA Cc1[nH]c(=O)c(C#N)cc1Cl 75557189 IEEIIJDVMMNPDI-UHFFFAOYSA-N 168.583 1.208 30 50 ADEA in-vitro N#CCc1cnnn1Cc1ccccc1 169794916 URDGFELYUBIPRQ-UHFFFAOYSA-N 198.229 1.392 30 50 ADEA C[Si](C)(C)C#Cc1cccnc1N 199751728 NQFUWBHNWQMINC-UHFFFAOYSA-N 190.322 1.893 30 50 ADEA O=C[C@@H]1CC[C@H]2C[C@H]2C1 216310693 POCVPBVIDMXXGU-GJMOJQLCSA-N 124.183 1.622 30 50 ADEA N#Cc1cnc(Cl)cc1C(=O)O 306515914 ALFPZPBZMPOWIA-UHFFFAOYSA-N 182.566 1.305 30 50 ADEA COc1cccc(C#N)c1OC 155228 LBXGBNHUNHWYRM-UHFFFAOYSA-N 163.176 1.575 30 50 ADEA in-vitro N#CCc1cccc(O)c1 2507096 IEOUEWOHAFNQCO-UHFFFAOYSA-N 133.150 1.458 30 50 ADEA in-vitro O=CCOCc1ccccc1 2556950 NFNOAHXEQXMCGT-UHFFFAOYSA-N 150.177 1.402 30 50 ADEA in-vitro COc1cccc(C=O)c1OCC#N 2576505 KQMURQGQILYHJT-UHFFFAOYSA-N 191.186 1.410 30 50 ADEA in-vitro Cc1ccsc1/C=N/NC(N)=S 11535998 KZBSGHRWKGELTI-RUDMXATFSA-N 199.304 1.224 30 50 ADEA CN(C)C1(C#N)CCCC1 19935152 HZWBDLLSZAIPBC-UHFFFAOYSA-N 138.214 1.384 30 50 ADEA in-vitro CC1(C)N[C@]2(C)CC[C@H]1C/C2=N/O 105901764 UKEQUTPQVQEKSZ-BUTJVDRMSA-N 182.267 1.757 30 50 ADEA O=CC12CCC(CC1)OC2 117213732 GUYYUSXZUIQQKA-UHFFFAOYSA-N 140.182 1.145 30 50 ADEA COC[C@@H](C)Nc1ccc(C#N)nc1 149319626 UIDYHBVRPVXRSS-MRVPVSSYSA-N 191.234 1.400 30 50 ADEA CC1(C)OB(C2=CCOC2)OC1(C)C 169748040 FCRCZWHPQMJOSH-UHFFFAOYSA-N 196.055 1.574 30 50 ADEA in-vitro C[C@H]1[C@H](C2CC2)[C@@H]1C=O 307446739 XCQPMRZCCKATIP-LPBLVHEISA-N 124.183 1.477 30 50 ADEA [C-]#[N+]c1ccc(C#N)c(C(=O)OC)c1 498045773 AOWULNBVVDJURW-UHFFFAOYSA-N 186.170 1.896 30 50 ADEA CC1(C)OB(C2CNC2)OC1(C)C 1535647184 AXBMLSMVPITEFL-UHFFFAOYSA-N 183.060 1.052 30 50 ADEA N#Cc1ccc(Br)nc1 2559904 XHYGUDGTUJPSNX-UHFFFAOYSA-N 183.008 1.716 30 50 ADEA in-vitro C#Cc1ccccc1F 2569924 YFPQIXUNBPQKQR-UHFFFAOYSA-N 120.126 1.807 30 50 ADEA in-vitro N#CC[C@H]1NCCc2ccccc21 20515590 CMWHYBZDPBLPQH-LLVKDONJSA-N 172.231 1.787 30 50 ADEA in-vitro N#Cc1ccnc(C(F)(F)F)c1 40456557 MLFFNKLBERSEPF-UHFFFAOYSA-N 172.109 1.972 30 50 ADEA in-vitro CCc1ccc(NC(=O)/C=N\O)cc1 100094728 NNFBHWYCGXMTCC-XFFZJAGNSA-N 192.218 1.648 30 50 ADEA CNC(=O)ON=C(C)SC 242687479 UHXUZOCRWCRNSJ-UHFFFAOYSA-N 162.214 1.039 30 50 ADEA C=CC[N@+]1(C)C[C@H](C)C(=NO)C[C@H]1C 253488227 ZUWREXCVCPYHJP-OPQQBVKSSA-O 197.302 1.878 30 50 ADEA C=CCOC(=O)NCCCCCN 2548481 HSMIIEJPSZWRHP-UHFFFAOYSA-N 186.255 1.028 30 50 ADEA O=C(O)CCCCCS 5395391 CMNQZZPAVNBESS-UHFFFAOYSA-N 148.227 1.561 30 50 ADEA N#Cc1c(Cl)ncnc1Cl 32211751 IPEBKIMUIHKZJP-UHFFFAOYSA-N 173.990 1.655 30 50 ADEA N#Cc1cccc(N2CCOC2=O)c1 2171554 OXIRRKMUBOFATG-UHFFFAOYSA-N 188.186 1.515 30 50 ADEA in-vitro N/C(Cc1cccs1)=N\O 13469916 LHSWRTYGIVUVHO-UHFFFAOYSA-N 156.210 1.037 30 50 ADEA in-vitro CC(=O)[C@@H](C)CCC#N 22005401 NWVJJSXURDQKFU-LURJTMIESA-N 125.171 1.515 30 50 ADEA Cc1cccc(C=O)c1C#N 39061537 INEMMACKKKQZAM-UHFFFAOYSA-N 145.161 1.679 30 50 ADEA N#Cc1ncc(Cl)s1 39134845 QGWLZLSXLRDWRT-UHFFFAOYSA-N 144.586 1.668 30 50 ADEA N#Cc1ccn2ncc(C=O)c2c1 82400676 AWKQMXSIHPOEGN-UHFFFAOYSA-N 171.159 1.018 30 50 ADEA in-vitro O=CC(C=O)c1ccc2ccccc2n1 100000518 BGCDOBZPKOBWHE-UHFFFAOYSA-N 199.209 1.716 30 50 ADEA in-vitro CN1[C@H]2CCC[C@@H]1CC/C(=N/O)C2 255187787 GTIFENBYUXFHJM-ITYVAHBBSA-N 182.267 1.853 30 50 ADEA C#CC[C@@]1(C(=O)O)CCCCO1 306305703 MDFLTXJOTRVNMR-VIFPVBQESA-N 168.192 1.034 30 50 ADEA COCC#Cc1cccc(C=O)c1 585145170 FTUYFEXYADEYEK-UHFFFAOYSA-N 174.199 1.497 30 50 ADEA CN1[C@H]2CC[C@@H]1CC(=NO)C2 4027113 QOAKBKOUXFNSEM-OCAPTIKFSA-N 154.213 1.073 30 50 ADEA CC(=O)c1ccc(N)c(C#N)c1 34540171 SJXQSPLLUXAJQJ-UHFFFAOYSA-N 160.176 1.343 30 50 ADEA in-vitro C#C[C@H](O)c1cccc(F)c1 34550141 ZVCCBLHUZGVITQ-VIFPVBQESA-N 150.152 1.492 30 50 ADEA CC1(C)C[C@H](C#N)C(C)(C)N1[O] 100406535 RQRRZZIMMXPAGX-SSDOTTSWSA-N 167.232 1.735 30 50 ADEA C#CCN1CCSC(C)(C)C1 135071680 NFQSHZXSTQIBBC-UHFFFAOYSA-N 169.293 1.447 30 50 ADEA C[Si](C)(C)C#CN1CCOCC1 169877107 IZXPPXICNCVEFE-UHFFFAOYSA-N 183.327 1.157 30 50 ADEA in-vitro C#CCN[C@@](C)(C(=N)O)C(C)C 328589101 RPKNVHJLFNSZPF-SECBINFHSA-N 168.240 1.159 30 50 ADEA C=C(CNC(=O)C#CC)c1ccccc1 813621646 CUYIEPMTKKJZGN-UHFFFAOYSA-N 199.253 1.839 30 50 ADEA CN/N=C/c1ccc([N+](=O)[O-])cc1 1731558 OKMMMYIFTDKONT-UXBLZVDNSA-N 179.179 1.148 30 50 ADEA N#Cc1cccc2c1CNC2 44137939 ZKANZNPZUIQXGN-UHFFFAOYSA-N 144.177 1.161 30 50 ADEA in-vitro CN1Cc2c(C#N)cccc2C1=O 149993711 YGJCEJBWMDPCQY-UHFFFAOYSA-N 172.187 1.144 30 50 ADEA N#CCC(=O)Nc1cccc(F)c1 484481 RUDCQQISSGIFRX-UHFFFAOYSA-N 178.166 1.678 30 50 ADEA in-vitro CC(C)(C)C(=O)C[n+]1ccccc1 1673055 RRXFMJVNPWVSEY-UHFFFAOYSA-N 178.255 1.589 30 50 ADEA C#CCNc1ccccc1 1737352 IZKIWEYIOKPHLF-UHFFFAOYSA-N 131.178 1.732 30 50 ADEA N#CC[C@H](C(=O)O)c1ccccc1 34499702 XBZQKMPPVQSLHI-VIFPVBQESA-N 175.187 1.768 30 50 ADEA O=C[C@@H]1CCOC2(CCC2)C1 86909494 WYLCESJBSCIHOZ-MRVPVSSYSA-N 154.209 1.535 30 50 ADEA COC(=O)[C@H]1CC[C@H](C#N)CC1 498035711 CKMQWNDVUWBSKV-ZKCHVHJHSA-N 167.208 1.489 30 50 ADEA O=C(O)[C@H](S)Cc1ccccc1 3873622 HGIOOMCLOWLFTJ-MRVPVSSYSA-N 182.244 1.612 30 50 ADEA in-vitro COc1ccc2c(C#N)n[nH]c2c1 16677941 QAJXYNLOGLGDCG-UHFFFAOYSA-N 173.175 1.443 30 50 ADEA in-vitro Cc1cc(Cl)cc(C#N)n1 44790243 VLNYLEMSSXHBPF-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA C[N+]1(C)[C@H]2CC[C@H]1CC(=NO)C2 100233191 VGHFXFBYENIKBO-IUCAKERBSA-O 169.248 1.218 30 50 ADEA C#Cc1cc(F)cc(C#C)c1 136657952 RIJCKPSMDCFKRU-UHFFFAOYSA-N 144.148 1.788 30 50 ADEA C[C@H](O)C#C[Si](C)(C)C 169746926 HJJSDJHRTMFJLP-ZETCQYMHSA-N 142.274 1.248 30 50 ADEA O/N=C1\C[C@@H]2C=CC=C[C@@H]3[C@H]1[C@@H]32 230109605 UJVAVIPXGGHSMT-RVBWUNACSA-N 161.204 1.825 30 50 ADEA CC(=O)Oc1nc(C#N)ccc1F 231439902 FLCMDLBXJRJGQJ-UHFFFAOYSA-N 180.138 1.018 30 50 ADEA CC(=O)OCCC#CCN1CCCC1 2903683 RULXFACHIJQSNA-UHFFFAOYSA-N 195.262 1.039 30 50 ADEA N#C[C@@H](N)c1ccc(F)cc1 19735094 HAEXHZOJAUQXNI-MRVPVSSYSA-N 150.156 1.349 30 50 ADEA in-vitro Cc1cc(N)nc(C)c1C#N 20365750 ZFXMWBGQRGABCI-UHFFFAOYSA-N 147.181 1.152 30 50 ADEA N#Cc1cnn(-c2ccccc2)c1 20397322 QXUOMWCBAUSGQT-UHFFFAOYSA-N 169.187 1.744 30 50 ADEA in-vitro CC1(C)CC[C@H](O)[C@H](C#N)C1 259707032 VIFFOBJJBZWVET-YUMQZZPRSA-N 153.225 1.697 30 50 ADEA N#Cc1ccc2ncc(N)cc2c1 260718838 IVJBBZGBNDHMRW-UHFFFAOYSA-N 169.187 1.689 30 50 ADEA N#Cc1cccc(C#N)c1 388279 LAQPNDIUHRHNCV-UHFFFAOYSA-N 128.134 1.430 30 50 ADEA in-vitro Cc1cc(C)c(C#N)c(=N)o1 3252533 AWQLIMXWHWWNKQ-UHFFFAOYSA-N 148.165 1.248 30 50 ADEA O=C[C@H]1CCN(Cc2ccccc2)C1 4202968 PAMPHILDHRTJLG-LBPRGKRZSA-N 189.258 1.707 30 50 ADEA CC(=O)Nc1ccc(/C=N/O)cc1 18217669 SZGJLXKFWSTIKP-UXBLZVDNSA-N 178.191 1.453 30 50 ADEA in-vitro N#Cc1ccccc1S 20075427 AOYOBWSGCQMROU-UHFFFAOYSA-N 135.191 1.847 30 50 ADEA in-vitro CC(=O)C1=C(N)CCCC1 38889594 JIAGEKWBOSYIBM-UHFFFAOYSA-N 139.198 1.362 30 50 ADEA O/N=C/c1cnc2c(c1)CCCO2 66054473 MLSAKDWDZKTYJU-IZZDOVSWSA-N 178.191 1.215 30 50 ADEA in-vitro CS/C(=N/C#N)N1CCC(C)CC1 100782482 ZUWJRIZCPGFKJF-PKNBQFBNSA-N 197.307 1.918 30 50 ADEA Cc1cc(Br)c(C#N)n1C 238454881 RQDNTEQSLSUUEU-UHFFFAOYSA-N 199.051 1.968 30 50 ADEA CCC(=O)Nc1ccc(C#N)cc1 143199 VFDJCIHJJXJTPQ-UHFFFAOYSA-N 174.203 1.907 30 50 ADEA in-vitro CC1=C(C)C(=O)CC1 2039884 UZLQSPYGTUMKGS-UHFFFAOYSA-N 110.156 1.686 30 50 ADEA CN(C)/C=N/Nc1ccnc(Cl)n1 66324423 MZXKESQOAAYSSF-BJMVGYQFSA-N 199.645 1.047 30 50 ADEA COc1cc(C#N)cnc1Cl 71789978 CDFREORPCCHPKC-UHFFFAOYSA-N 168.583 1.615 30 50 ADEA in-vitro N#Cc1cc([N+](=O)[O-])cc(F)c1F 91301872 SREQFLXKAOEIEW-UHFFFAOYSA-N 184.101 1.745 30 50 ADEA in-vitro O=CC1[C@@H]2CCCC[C@@H]12 141225068 MIOWCLFTUUSRGK-RNFRBKRXSA-N 124.183 1.622 30 50 ADEA N#Cc1ccc(C(F)(F)F)[nH]1 213187742 QBNVZLASKFCXTH-UHFFFAOYSA-N 160.098 1.905 30 50 ADEA C=CC[N@+]1(C)C[C@@H](C)C(=NO)C[C@@H]1C 253488225 ZUWREXCVCPYHJP-GBIKHYSHSA-O 197.302 1.878 30 50 ADEA N#Cc1ncc(-c2cc[nH]c2)cn1 1875386885 BYJJIOIIMPFOQC-UHFFFAOYSA-N 170.175 1.343 30 50 ADEA CC(=O)Nc1ccc(C#N)cc1 127805 UFKRTEWFEYWIHD-UHFFFAOYSA-N 160.176 1.517 30 50 ADEA biogenic,in-vitro C=CCC(O)CC=C 1632707 UTGFOWQYZKTZTN-UHFFFAOYSA-N 112.172 1.500 30 50 ADEA in-vitro CCOc1cc(CC#N)ccc1O 2566198 BGCWVBVMOUDBJE-UHFFFAOYSA-N 177.203 1.857 30 50 ADEA in-vitro C[C@@H]1O[C@H]1C(F)(F)F 8101014 CHQUINRDKAWANM-STHAYSLISA-N 126.077 1.336 30 50 ADEA O=C[C@@]12CCCC[C@@H]1CCC(=O)O2 43762839 KURDGKUKKYHGNC-SCZZXKLOSA-N 182.219 1.451 30 50 ADEA Cc1c2cc(C#N)ccc2nn1C 95707436 YWJXXAQWFGIMIG-UHFFFAOYSA-N 171.203 1.753 30 50 ADEA CN(C)/C=C\C(=O)c1ccccc1 100007070 HUTKDPINCSJXAA-HJWRWDBZSA-N 175.231 1.945 30 50 ADEA Cc1cnc(C#N)nc1Cl 138590530 OKUUJHUTIOTAHI-UHFFFAOYSA-N 153.572 1.310 30 50 ADEA N#Cc1c(N)ccc(F)c1F 238595365 JUQWDMPPFGZLIY-UHFFFAOYSA-N 154.119 1.419 30 50 ADEA in-vitro ON=CC1=CC2[C@H]3C=CC1C=C[C@@H]23 254518537 YUIHWZIPZPYEJR-VRDOTXMESA-N 173.215 1.991 30 50 ADEA COc1ccc([N+](=O)[O-])c(CC#N)c1 2513840 AAPROLSGJIZKSF-UHFFFAOYSA-N 192.174 1.669 30 50 ADEA in-vitro C=CCOc1ccccc1C(=O)O 2566573 XPWMIGFSEWFXEZ-UHFFFAOYSA-N 178.187 1.950 30 50 ADEA in-vitro C[C@H](/N=C/O)c1cc[n+](C)cc1 15781538 CWSQIQGRZIBAKO-QMMMGPOBSA-O 165.216 1.158 30 50 ADEA C=C(C[C@@H](O)C(C)C)[C@H](C)O 43199118 WFVBEHIZUTYQBV-DTWKUNHWSA-N 158.241 1.330 30 50 ADEA C#C[C@@](C)(O)[C@H]1C[C@H]2C=C[C@@H]1C2 104477051 FNQWHJAPJGOWMA-ZRUFSTJUSA-N 162.232 1.583 30 50 ADEA O=CC12CC3C[C@H]1[C@H]2C3 238704616 UTTDWKLHKBQGQR-XSHWGTKXSA-N 122.167 1.231 30 50 ADEA N#CC[C@@H](NC1CC1)C(F)(F)F 261125424 KLRUIZKBNUZBKN-ZCFIWIBFSA-N 178.157 1.583 30 50 ADEA N#CC12CCC(C(=O)O)(CC1)CC2 5282749 ONXKUOTWYIGFMY-UHFFFAOYSA-N 179.219 1.935 30 50 ADEA C=CCC(=O)OC(C)(C)C 25695700 NGASWKRTXGWPNN-UHFFFAOYSA-N 142.198 1.904 30 50 ADEA in-vitro O=C1C=C(Cl)C(=O)C=C1Cl 135776 LNXVNZRYYHFMEY-UHFFFAOYSA-N 176.986 1.384 30 50 ADEA in-vitro N#CCC(=O)OC1CCCCC1 396257 YESQLMJPTKPRSK-UHFFFAOYSA-N 167.208 1.776 30 50 ADEA in-vitro N/N=C(/c1ccccc1)c1ccncc1 1677166 VUPUTOGGTDBQIW-QINSGFPZSA-N 197.241 1.793 30 50 ADEA C#CC1(N)CCCCC1 2140860 GDKOYYDQISQOMH-UHFFFAOYSA-N 123.199 1.281 30 50 ADEA CC(C)(C#N)NC(=O)c1ccccc1 5283827 KQMOBXIDUMSODX-UHFFFAOYSA-N 188.230 1.719 30 50 ADEA in-vitro C=CCNC(=O)c1cccc(F)c1 5638989 WFGOROYRCXOKHD-UHFFFAOYSA-N 179.194 1.742 30 50 ADEA N#Cc1cc(F)c(F)cc1O 12359158 ROLMZTIHUMKEAI-UHFFFAOYSA-N 155.103 1.542 30 50 ADEA in-vitro N#Cc1ccsc1N 159971 XVGHZFWFGXDIOU-UHFFFAOYSA-N 124.168 1.202 30 50 ADEA N#Cc1cccc(C(=O)O)c1 388362 GYLKKXHEIIFTJH-UHFFFAOYSA-N 147.133 1.256 30 50 ADEA CCOC(=O)C(C#N)(CC)CC 1716666 MYPRYLUIKAKSET-UHFFFAOYSA-N 169.224 1.879 30 50 ADEA in-vitro O/N=C(/O)c1ccccc1 4701351 VDEUYMSGMPQMIK-UHFFFAOYSA-N 137.138 1.380 30 50 ADEA in-vivo N/N=C1\N=NC=C2C=CC=C[C@H]21 100019110 WPBPIIQLGGMJCS-SSWSSYNGSA-N 160.180 1.351 30 50 ADEA in-vitro COc1c(C#N)cccc1C=O 113484166 ZTLGJHMOOMMZDE-UHFFFAOYSA-N 161.160 1.379 30 50 ADEA C=CCOC(=O)CC 1683670 XRFWKHVQMACVTA-UHFFFAOYSA-N 114.144 1.126 30 50 ADEA endogenous,in-man N#CCc1cccc(N)c1 2507095 YIZRGZCXUWSHLN-UHFFFAOYSA-N 132.166 1.335 30 50 ADEA in-vitro N#Cc1csc(Br)n1 40448300 HTVHRNHOLJNKNO-UHFFFAOYSA-N 189.037 1.777 30 50 ADEA in-vitro O=C1C=CC[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 104310473 PJKAPIZOUUVOFP-WYOJIJJFSA-N 160.216 1.954 30 50 ADEA Clc1ccccc1B1OCCCO1 196690873 NANBZMBMVCMGJL-UHFFFAOYSA-N 196.442 1.472 30 50 ADEA C=C(C)CNCC(=C)C 1586340 LDCWGVLBCJEQMT-UHFFFAOYSA-N 125.215 1.728 30 50 ADEA in-vitro O=CCc1ccccc1F 2581173 NSEOYYODXJXMMP-UHFFFAOYSA-N 138.141 1.567 30 50 ADEA in-vitro Cc1ccccc1NC(=O)/C=N/O 18166025 XLFBDBCQQNVKHU-UXBLZVDNSA-N 178.191 1.394 30 50 ADEA N#CCc1cccnc1Cl 34354163 DMWOJKQPJYWCCB-UHFFFAOYSA-N 152.584 1.801 30 50 ADEA in-vitro N#CC1(C2(O)CCCCC2)CC1 45071748 BYTWYUZOSWPIJZ-UHFFFAOYSA-N 165.236 1.985 30 50 ADEA Cc1cnc(Cl)c(C#N)n1 84237103 XIOGIWQSAYUWGG-UHFFFAOYSA-N 153.572 1.310 30 50 ADEA in-vitro C=CCC1(O)CCOCC1 86712649 YXHPHKSSMJAOII-UHFFFAOYSA-N 142.198 1.104 30 50 ADEA CC1(C)CCO[C@H]1C=O 95704728 YDIXEHYJZGSBOJ-LURJTMIESA-N 128.171 1.000 30 50 ADEA C1C[C@@H]2C[C@H]1[C@H]1O[C@H]21 100013618 OHNNZOOGWXZCPZ-XZBKPIIZSA-N 110.156 1.184 30 50 ADEA C[C@@H]1[C@@](F)(Cl)[C@@]1(C)C=O 142135602 BGQNYUNPURGDDX-ZLUOBGJFSA-N 150.580 1.746 30 50 ADEA CC1(C)COB(c2ccsc2)OC1 198066076 YNZTUXYWQNKVTM-UHFFFAOYSA-N 196.080 1.516 30 50 ADEA C#CCCCOc1ccc(C#N)cn1 263625306 YOUVYNNAHRFMLW-UHFFFAOYSA-N 186.214 1.745 30 50 ADEA CC(C)=NNc1ccc(=S)[nH]n1 294330 SLXGQPJQCMNWAA-UHFFFAOYSA-N 182.252 1.947 30 50 ADEA COc1ccc(C#N)cc1C#N 2509859 FKYJRTADEPVQIT-UHFFFAOYSA-N 158.160 1.439 30 50 ADEA CC(=O)C1=C(C(C)=O)CC1 4530163 ITNAVFMGDDAIHV-UHFFFAOYSA-N 138.166 1.255 30 50 ADEA Cc1ccc(C#N)nc1Cl 71864280 XUAHTIHTHZLYFK-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA in-vitro C#CCOCCCCCCCCO 238655742 CAKRJZJDKLDKCM-UHFFFAOYSA-N 184.279 1.969 30 50 ADEA N#CCc1c(F)cc(F)cc1[N+](=O)[O-] 263622840 BIUIEJHTLXAVOA-UHFFFAOYSA-N 198.128 1.939 30 50 ADEA N#C[C@@H]1CC[C@H]1C#N 404809 CZPLUOCTUPJSIZ-WDSKDSINSA-N 106.128 1.060 30 50 ADEA in-vitro C[C@@H]1OC1(C)C 2037440 QPBYBLZYMNWGMO-BYPYZUCNSA-N 86.134 1.184 30 50 ADEA O=C1CCCCC[C@H]1[N+](=O)[O-] 100076311 UHRUAPNWENGYTC-ZCFIWIBFSA-N 157.169 1.165 30 50 ADEA N#Cc1cc(F)c2nc(N)sc2c1 238606407 HQJWVMZREMMKQY-UHFFFAOYSA-N 193.206 1.889 30 50 ADEA C#C[C@]1(O)C[C@H]2CC[C@H]1C2 250633157 DOBPSJXGDUDHTH-CIUDSAMLSA-N 136.194 1.171 30 50 ADEA C=C[C@@]12[C@H]3[C@H]4C[C@@H]([C@@H]31)[C@@H]1[C@H]4[C@H]12 251919617 AECNVNHSMYWLCL-RIDXQCHPSA-N 144.217 1.930 30 50 ADEA N#C[C@@]12CCOC[C@@H]1CCC(=O)C2 1857779394 LSUSLSZODYGGJN-WPRPVWTQSA-N 179.219 1.286 30 50 ADEA C=CCN1C(=O)OC(C)(C)[C@]1(C)O 67705 QWKAQFLMYNFWNK-VIFPVBQESA-N 185.223 1.112 30 50 ADEA Cc1nc(C#N)cs1 166074 YYRJTQRYMNMUCR-UHFFFAOYSA-N 124.168 1.323 30 50 ADEA in-vitro C[C@@H]1CN(C)[C@H](C)C/C1=N/O 4737231 ONKISBIHPDPWJL-UUBYVHIUSA-N 156.229 1.177 30 50 ADEA N#CC(=O)OCc1ccccc1 8100867 GDZIODIYBLTRRJ-UHFFFAOYSA-N 161.160 1.253 30 50 ADEA in-vitro O=C[C@@H]1CC[C@H]2COCC[C@H]2C1 307160516 WGJLNJYLCFSLRF-UTLUCORTSA-N 168.236 1.638 30 50 ADEA CCOC=CC(=O)C(F)(F)F 1857775723 YKYIFUROKBDHCY-UHFFFAOYSA-N 168.114 1.668 30 50 ADEA N#Cc1ccc(N)cc1 152697 YBAZINRZQSAIAY-UHFFFAOYSA-N 118.139 1.140 30 50 ADEA in-vitro CN1[C@H]2CCC[C@H]1CC(=NO)C2 100068164 PUMZOLVVVUXXHJ-IUCAKERBSA-N 168.240 1.463 30 50 ADEA in-vitro N#C[C@H]1C=C(Br)C=NC1=O 222151002 WDBHNHKFISPCJF-SCSAIBSYSA-N 199.007 1.016 30 50 ADEA N#C[C@@H]1C[C@@H]2C=C[C@H]1C2 1702544 BMAXQTDMWYDIJX-CSMHCCOUSA-N 119.167 1.722 30 50 ADEA COC(=O)c1sc(C)c(C#N)c1N 34588572 IVHYPGKMCSKNQO-UHFFFAOYSA-N 196.231 1.297 30 50 ADEA in-vitro C#CC[n+]1ccn2c(C)ccc2c1CC 270706 KWVWXHWGXMUQBF-UHFFFAOYSA-N 199.277 1.731 30 50 ADEA C=CCC(OCC)OCC 409357 PRCYIYOCMALJCX-UHFFFAOYSA-N 144.214 1.962 30 50 ADEA N#Cc1ccc(O)c([N+](=O)[O-])c1 1510011 INBLGVOPOSGVTA-UHFFFAOYSA-N 164.120 1.172 30 50 ADEA in-vitro N#CCOc1ccccc1 1681319 VLLSCJFPVSQXDM-UHFFFAOYSA-N 133.150 1.589 30 50 ADEA C=CCCC=O 2038899 QUMSUJWRUHPEEJ-UHFFFAOYSA-N 84.118 1.152 30 50 ADEA endogenous,in-man CC1=CC(=O)C[C@H](C)C1 3860410 NOQKKFBBAODEHN-SSDOTTSWSA-N 124.183 1.932 30 50 ADEA in-vitro Cc1ccc2oc(N=C(N)N)nc2c1 4178642 GNJXROFFRNCGLI-UHFFFAOYSA-N 190.206 1.041 30 50 ADEA COC(=O)CCc1ccc(C#N)cc1 34250961 JPRNCCUCPOZUDK-UHFFFAOYSA-N 189.214 1.664 30 50 ADEA N#Cc1cnc(Cl)c([N+](=O)[O-])c1 95942435 MOSUYPAVZUSBNE-UHFFFAOYSA-N 183.554 1.515 30 50 ADEA in-vitro O=C1C=CC=C[C@@H]2C[C@@H]12 101080780 BMYAHGFOXUAXIW-RNFRBKRXSA-N 120.151 1.318 30 50 ADEA C#CCC1(OC(N)=O)CCCC1 104376186 LZZRLERRBCQXHO-UHFFFAOYSA-N 167.208 1.418 30 50 ADEA CN1C[C@H]2CCCCN2/C1=N/C1CC1 1776004799 XTRXTXULRDMFAO-PJSNMCHCSA-N 193.294 1.305 30 50 ADEA N#Cc1cccnc1Br 330868 QIPXEPRGYVAQFI-UHFFFAOYSA-N 183.008 1.716 30 50 ADEA in-vitro C#Cc1cccnc1 2577202 CLRPXACRDTXENY-UHFFFAOYSA-N 103.124 1.063 30 50 ADEA in-vitro CC/C=C\CCC=O 6661796 VVGOCOMZRGWHPI-ARJAWSKDSA-N 112.172 1.932 30 50 ADEA endogenous,in-man C=CCOc1ccc(CN)c(F)c1 45328591 LHHXOTXAHZIVLW-UHFFFAOYSA-N 181.210 1.849 30 50 ADEA C1[C@H]2C[C@H]3O[C@H]3C[C@@H]12 254701121 SAKHFEFBWLXIEX-RNGGSSJXSA-N 110.156 1.184 30 50 ADEA C[C@@H]1CCC[C@@]2(C1)O[C@H]2C#N 307564524 DJYVTFKPAXBEGJ-VGMNWLOBSA-N 151.209 1.858 30 50 ADEA C=C(C)COCc1cn[nH]c1 585122852 BXPACUPYKCWKNR-UHFFFAOYSA-N 152.197 1.502 30 50 ADEA COc1cc(C#N)cc(OC)c1O 21300069 JKPLQGXXESDJLY-UHFFFAOYSA-N 179.175 1.281 30 50 ADEA CCc1[nH]c(=O)c(C#N)cc1C 21987693 CSVWRICIKRDFBO-UHFFFAOYSA-N 162.192 1.117 30 50 ADEA C#Cc1cc(C(=O)OC)ccc1C 66055217 IJWDCLWLOGCXOQ-UHFFFAOYSA-N 174.199 1.763 30 50 ADEA in-vitro C#Cc1cc(C(=O)OCC)ccc1F 66325717 DKPFCSFLUPNHIN-UHFFFAOYSA-N 192.189 1.984 30 50 ADEA in-vitro C#Cc1cccc2[nH]ncc12 143481986 VMCKZKKJPWCQIR-UHFFFAOYSA-N 142.161 1.544 30 50 ADEA O=C[C@@H]1CC[C@H]2C[C@@H]2C1 216310607 POCVPBVIDMXXGU-CSMHCCOUSA-N 124.183 1.622 30 50 ADEA C[C@]1(c2ccc(F)cc2)O[C@H]1C#N 307396697 SHJHDSPOGFHUPB-VHSXEESVSA-N 177.178 1.963 30 50 ADEA N#CCc1nc2ccccc2[nH]1 567931 BWOVACANEIVHST-UHFFFAOYSA-N 157.176 1.629 30 50 ADEA in-vitro O/N=C/c1ccc(O)cc1 4578804 LJEARAFLOCEYHX-VMPITWQZSA-N 137.138 1.200 30 50 ADEA CC(C)(N)CCC#N 84237192 DTXRIRLJYYKKJN-UHFFFAOYSA-N 112.176 1.027 30 50 ADEA in-vitro O=C1C=CC[C@H]2[C@H]3C=C[C@@H](C3)[C@H]12 104310458 PJKAPIZOUUVOFP-KBIXCLLPSA-N 160.216 1.954 30 50 ADEA CC(=O)C(=NO)c1ccccc1 254468441 YQHWURFNAULYNW-UHFFFAOYSA-N 163.176 1.454 30 50 ADEA CC[C@@H](C=O)C(C)C 2164697 SHGPBDQRELYPLO-ZETCQYMHSA-N 114.188 1.868 30 50 ADEA in-vitro C#CCOc1ccc(C(C)=O)cc1 2585624 VQORXUVLMTXOMV-UHFFFAOYSA-N 174.199 1.901 30 50 ADEA in-vitro O=C1C=C[C@@H]2CC[C@H]12 32225071 ITMJFAVBAXNCRW-WDSKDSINSA-N 108.140 1.152 30 50 ADEA C#Cc1ncccc1C 37593986 RHZFYNCENJWVQW-UHFFFAOYSA-N 117.151 1.371 30 50 ADEA in-vitro N#CC[C@@H]1CC[C@@H]1CC#N 43761726 DCADZQGZEJHUFS-OCAPTIKFSA-N 134.182 1.840 30 50 ADEA N#Cc1ccc(NCC2CC2)cn1 131886850 NBGATPISHZYFQW-UHFFFAOYSA-N 173.219 1.775 30 50 ADEA C=C(C)CNCc1ccc(CO)o1 160313752 SXRNLMWAYQYCNJ-UHFFFAOYSA-N 181.235 1.438 30 50 ADEA in-vitro O=C[C@@H]1[C@@H]2CCC(F)(F)[C@H]21 1775956379 UHCMIEIYYCDFCG-KVQBGUIXSA-N 146.136 1.477 30 50 ADEA N#CCC(=O)NCc1ccccc1 28395 JQVMRGYDSQFFJC-UHFFFAOYSA-N 174.203 1.216 30 50 ADEA in-vitro C[C@H](O)CC#CCN1CCCCC1 2474308 JQYAPGFXCMTGEH-NSHDSACASA-N 181.279 1.247 30 50 ADEA C#CCOc1ccccc1N 9239452 DRGLRUYXGNMDDM-UHFFFAOYSA-N 147.177 1.281 30 50 ADEA in-vitro N#Cc1ccc2c(C=O)c[nH]c2c1 26894165 KCNWLZZKKCXGOC-UHFFFAOYSA-N 170.171 1.852 30 50 ADEA in-vitro COC(=O)c1cc(C)cc(C#N)c1 42689581 DDSSBTFUXKHHSA-UHFFFAOYSA-N 175.187 1.653 30 50 ADEA in-vitro CO[C@@H]1CCC[C@H](C=O)C1 114828867 JRHHGYPLYABTEP-JGVFFNPUSA-N 142.198 1.391 30 50 ADEA CC(C)(C)OC(=O)N1C[C@H]2O[C@]2(C)C1 115676412 FOLFDQYCYNSXEU-GMSGAONNSA-N 199.250 1.395 30 50 ADEA CC(C)(C=O)[C@@H]1CCCCO1 219235747 OQHQZHQRAAQJMN-QMMMGPOBSA-N 156.225 1.781 30 50 ADEA in-vitro O=C1C=CN(c2ccccc2)C1 5572186 LOJDBGHEMGGHNF-UHFFFAOYSA-N 159.188 1.589 30 50 ADEA N#Cc1cccc2nc(C(=O)O)oc12 86014413 YPXAJSOHIGRWLK-UHFFFAOYSA-N 188.142 1.398 30 50 ADEA COC(=O)[C@H]1CCC[C@H](C=O)C1 147046473 OSEJUCOTKIRRNR-YUMQZZPRSA-N 170.208 1.165 30 50 ADEA in-vitro C#C[Si](C)(C)C 169743081 CWMFRHBXRUITQE-UHFFFAOYSA-N 98.221 1.497 30 50 ADEA in-vitro CC1(C=O)CN(C(=O)OC(C)(C)C)C1 219552795 AXFUKHQJEUFDJP-UHFFFAOYSA-N 199.250 1.442 30 50 ADEA in-vitro CC(C)(C)OC(=O)NCC#N 2561341 SMZKPZXYDDZDJG-UHFFFAOYSA-N 156.185 1.035 30 50 ADEA in-vitro COc1cccc2c1CC/C2=N\N 43762316 IONSJBJHSHAMJN-FMIVXFBMSA-N 176.219 1.304 30 50 ADEA N#Cc1ccccc1CCO 49582080 PYHGMRPBEQFDEC-UHFFFAOYSA-N 147.177 1.093 30 50 ADEA C=C1CCC(CO)(CO)CC1 113191140 KNEHDOLJHKRNPY-UHFFFAOYSA-N 156.225 1.088 30 50 ADEA COc1cc(C#N)c(F)cn1 211875605 HEDYFGIDNCEWCT-UHFFFAOYSA-N 152.128 1.101 30 50 ADEA N#CCCc1ccc(O)cc1 1635610 KDMJGLYRWRHKJS-UHFFFAOYSA-N 147.177 1.848 30 50 ADEA in-vitro CC(=O)/C=C(/C)O 5976446 POILWHVDKZOXJZ-ARJAWSKDSA-N 100.117 1.037 30 50 ADEA in-vitro N#Cc1ncccc1C1CC1 17940014 IQCVAZUZHHNMOZ-UHFFFAOYSA-N 144.177 1.831 30 50 ADEA in-vitro CCOC(=O)[C@@H]1C[C@@H]1CC#N 39087779 MANVJJFBBHUGPY-NKWVEPMBSA-N 153.181 1.099 30 50 ADEA C1C[C@@H]2C[C@H]1[C@@H]1O[C@H]12 100060049 OHNNZOOGWXZCPZ-VZFHVOOUSA-N 110.156 1.184 30 50 ADEA in-vitro C=C[C@@H](C)CC[C@H](O)C(C)(C)O 2109405 SKKRPDNROZIXRQ-BDAKNGLRSA-N 172.268 1.721 30 50 ADEA biogenic C#C[C@@](C)(O)c1ccccc1F 12955519 OLJDZKKBLLNDGJ-SNVBAGLBSA-N 164.179 1.666 30 50 ADEA CCn1c(C)ccc(C#N)c1=O 21953272 UMYUTRJIQOZBGJ-UHFFFAOYSA-N 162.192 1.048 30 50 ADEA in-vitro C=CCN1C(C)(C)NC(=S)C1(C)C 25625468 BFRLVCGCCZSNLZ-UHFFFAOYSA-N 198.335 1.920 30 50 ADEA N#Cc1ccc(F)c(CO)c1 36949559 XNUXONXEQMBVLJ-UHFFFAOYSA-N 151.140 1.190 30 50 ADEA in-vitro C#Cc1ccn([C@H]2CC2(F)F)n1 1857778309 WZRMIMXUKLOKQD-ZETCQYMHSA-N 168.146 1.445 30 50 ADEA C#C[C@@](C)(O)C(C)C 1596794 DZNLEQBXXLGELU-SSDOTTSWSA-N 112.172 1.027 30 50 ADEA in-vitro C#C[C@H](O)[C@@H](C)CCC 12419282 WONUPNLSAKXVSN-YUMQZZPRSA-N 126.199 1.417 30 50 ADEA C#Cc1ccc(CCC(=O)OC)cc1 114001543 AEQLLXBBEQSUNW-UHFFFAOYSA-N 188.226 1.774 30 50 ADEA C=C(C)OC(C)=O 154688 HETCEOQFVDFGSY-UHFFFAOYSA-N 100.117 1.083 30 50 ADEA endogenous,in-man CCN(C)c1ncccc1C#N 37079015 PFLIZNGGEXUELS-UHFFFAOYSA-N 161.208 1.409 30 50 ADEA N#Cc1cc2ccc(O)cc2[nH]1 83269179 KKXFSKMEYLTTAH-UHFFFAOYSA-N 158.160 1.745 30 50 ADEA in-vitro N#Cc1cnc2cccc(N)c2c1 260755957 MLJXPAVLKCUEEV-UHFFFAOYSA-N 169.187 1.689 30 50 ADEA C#CCCC1(CCC#N)OCCO1 1535640719 VHPDVYHJNDCKNC-UHFFFAOYSA-N 179.219 1.447 30 50 ADEA CSc1nc(C#N)ncc1Cl 1772717653 VBTPZHCENVBVHC-UHFFFAOYSA-N 185.639 1.724 30 50 ADEA COCC1(C=O)CC=CC1 1772717950 MATKIWNRGZUHOU-UHFFFAOYSA-N 140.182 1.168 30 50 ADEA C=CC(=O)N[C@@H](C#N)CC(F)(F)F 1875391672 RGVTXBNXGZBKGQ-RXMQYKEDSA-N 192.140 1.133 30 50 ADEA N#CCn1c(=O)oc2ccccc21 1452884 PLMOULRJKCIGCA-UHFFFAOYSA-N 174.159 1.118 30 50 ADEA in-vitro CSc1ccc(N)cc1C#N 2243938 MISXQBNGUWSXCT-UHFFFAOYSA-N 164.233 1.862 30 50 ADEA in-vitro C#CCNC(=O)c1ccccc1 3127901 GWISAVFRFTWMQK-UHFFFAOYSA-N 159.188 1.050 30 50 ADEA C1CCC2(CC1)CO2 4721994 VUEWYZJJYGPJDC-UHFFFAOYSA-N 112.172 1.720 30 50 ADEA in-vitro N#C[C@H]1CC(F)(F)CCC1=O 72265873 WLHNLGVPTGIFAJ-RXMQYKEDSA-N 159.135 1.514 30 50 ADEA in-vitro O=C1C=CCCC=C1 5133330 WLNWKZXPHXIQKT-UHFFFAOYSA-N 108.140 1.462 30 50 ADEA C=CCN1CCN(C(=O)CCC)CC1 20581581 QEWWKUNTSHIVFS-UHFFFAOYSA-N 196.294 1.117 30 50 ADEA COC(=O)c1ccc(C)c(C#N)c1 36458958 QMGIAFDCHWFQKS-UHFFFAOYSA-N 175.187 1.653 30 50 ADEA Cc1ccc(CC#N)c([N+](=O)[O-])c1 42689426 SLJQHELLPYYDQM-UHFFFAOYSA-N 176.175 1.969 30 50 ADEA in-vitro CCCN1CCC(C/C(N)=N/O)CC1 67425345 TYYJOJLGJFSJMB-UHFFFAOYSA-N 199.298 1.245 30 50 ADEA N#Cc1ncc(Cl)cc1N 90568382 MIPHUHMTGIOLGI-UHFFFAOYSA-N 153.572 1.189 30 50 ADEA in-vitro O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 100060125 RLUZSEVUJQNQNV-OCAPTIKFSA-N 162.188 1.277 30 50 ADEA N#CCc1c[nH]c2cnccc12 213743535 YKGCSYVFOMBTPZ-UHFFFAOYSA-N 157.176 1.629 30 50 ADEA in-vitro C=C[C@](C)(O)CCC 2002842 JNLMZYGDTPRAMM-ZETCQYMHSA-N 114.188 1.724 30 50 ADEA CCC[C@@H](S)CCO 4271681 TYZFMFVWHZKYSE-ZCFIWIBFSA-N 134.244 1.467 30 50 ADEA endogenous,in-man N#Cc1cccc2c1OCCO2 4277242 WNNQCWLSQDNACP-UHFFFAOYSA-N 161.160 1.329 30 50 ADEA in-vitro C[C@@H]1O[C@]1(C)/C=C/[C@H]1OC1(C)C 5211833 AJXYQJKBNYBUFD-IWLBCJTRSA-N 168.236 1.897 30 50 ADEA C#CCOc1c(C=O)cccc1OC 8495257 HPZRUPFWAKAIAN-UHFFFAOYSA-N 190.198 1.520 30 50 ADEA in-vitro c1ccc(CN2CC[C@]3(CO3)C2)cc1 38350596 WRAHFEWSPIEFTP-GFCCVEGCSA-N 189.258 1.661 30 50 ADEA in-vitro O=CCOCCOCc1ccccc1 118533328 FUCGQAMZZJXDOF-UHFFFAOYSA-N 194.230 1.419 30 50 ADEA in-vitro C=CC[C@]1(C(=O)O)CCCCN1 218827533 HUIVJVKLCSCBAQ-SECBINFHSA-N 169.224 1.159 30 50 ADEA N#Cc1nscc1Br 261266770 NDDLTPRSCJABOO-UHFFFAOYSA-N 189.037 1.777 30 50 ADEA CCn1ccnc1[C@@H]1OCC[C@H]1C=O 306930240 BWFLPSFZJMJYHH-DTWKUNHWSA-N 194.234 1.180 30 50 ADEA C[C@H]1CCC[C@H](C)C1NC(=O)CC#N 335876112 NVCMCLMESRHFNF-IUCAKERBSA-N 194.278 1.841 30 50 ADEA C=CC[n+]1ccn(C=C)c1 114044175 RBBDSINTYAAWLC-UHFFFAOYSA-N 135.190 1.062 30 50 ADEA Cc1cc(C#N)cc(NC2CC2)n1 157562548 AFZCVWRAFULNQG-UHFFFAOYSA-N 173.219 1.836 30 50 ADEA C[C@@]1(C=O)CCCS1 162525247 FLZPPWDYVMPKOX-LURJTMIESA-N 130.212 1.471 30 50 ADEA in-vitro Cc1ccnc(NC(=O)CC#N)c1 995245 VBWZRNAQFLUSLN-UHFFFAOYSA-N 175.191 1.242 30 50 ADEA in-vitro Cc1cccc(OC[C@H]2CO2)c1 1556630 WYAFQPYCJBLWAS-JTQLQIEISA-N 164.204 1.773 30 50 ADEA in-vitro CC(C)(F)C#N 34278471 REBAWHWWWIHOCJ-UHFFFAOYSA-N 87.097 1.258 30 50 ADEA N#Cc1cccc(CNC2COC2)c1 82488116 YWZVIYYWHRMUPQ-UHFFFAOYSA-N 188.230 1.047 30 50 ADEA COc1cccc([C@]2(C)O[C@@H]2C#N)c1 306554171 KBPMNTFAXVKCDP-MNOVXSKESA-N 189.214 1.833 30 50 ADEA CC(=O)c1sc(N)c(C#N)c1C 38880 QEDQQHKOQMBSJG-UHFFFAOYSA-N 180.232 1.713 30 50 ADEA N#CCc1ccc(CC#N)cc1 404455 FUQCKESKNZBNOG-UHFFFAOYSA-N 156.188 1.819 30 50 ADEA O/N=C1\CCCC\C1=N/O 100030579 CUNNCKOPAWXYDX-KQQUZDAGSA-N 142.158 1.221 30 50 ADEA in-man COc1cc(C)nc(OC)c1C#N 147832037 UAWDKMRDEOZXDX-UHFFFAOYSA-N 178.191 1.279 30 50 ADEA Cc1cc(C)c(/C=N/O)cc1/C=N/O 3124041 GWIRCMRLMVSFRM-YDWXAUTNSA-N 192.218 1.920 30 50 ADEA CC1(C)CC[C@H](C#N)C1=O 36455706 AEQAVKREMWDWAE-ZCFIWIBFSA-N 137.182 1.515 30 50 ADEA in-vitro N#Cc1cc(F)c(CO)c(F)c1 64034380 ZHIOVKVPSNAAIW-UHFFFAOYSA-N 169.130 1.329 30 50 ADEA in-vitro C=CC1(OC)CCOCC1 116884689 BKWQUYASVURGEI-UHFFFAOYSA-N 142.198 1.368 30 50 ADEA Cc1ccccc1[C@H](C)/C(N)=N\O 227155514 IJEIWWDXZPUDFJ-QMMMGPOBSA-N 178.235 1.845 30 50 ADEA C[C@H](O)CNc1cc(F)ccc1C#N 1251964681 SVPOWIPRWHNRFG-ZETCQYMHSA-N 194.209 1.490 30 50 ADEA CCn1cnc2cc(C#N)ccc21 20159677 UHXUPSPGFPYATJ-UHFFFAOYSA-N 171.203 1.928 30 50 ADEA in-vitro O/N=C/c1ccc2[nH]ccc2c1 32070881 HKNZDPSSEHCJLI-IZZDOVSWSA-N 160.176 1.976 30 50 ADEA CC1=CCC[C@H](C)C1=O 38233812 OBDPTOBECPVDMB-ZETCQYMHSA-N 124.183 1.932 30 50 ADEA N#Cc1ccn(Cc2ccccc2)n1 95725451 JVLQVIPFAWLBCD-UHFFFAOYSA-N 183.214 1.803 30 50 ADEA in-vitro N#CC(=O)Cc1ccc(Cl)cc1 97957346 NBGUJKMGQRRXFN-UHFFFAOYSA-N 179.606 1.975 30 50 ADEA O=C[C@@H]1C[C@H]2C=C[C@H]1CC2 114449696 KCHFYKPIADOPBJ-CIUDSAMLSA-N 136.194 1.788 30 50 ADEA in-vitro CC(=O)Nc1ccc(C(C)=NO)cc1 252367670 BAOCUIANZAYIPH-UHFFFAOYSA-N 192.218 1.843 30 50 ADEA CC(=O)C1=C(C)N2CCN=C2S1 51596 GHPAEUUNRCDOJW-UHFFFAOYSA-N 182.248 1.225 30 50 ADEA CN(C)/C=C/C(=O)c1cccnc1 109849 MZLRFUCMBQWLNV-FNORWQNLSA-N 176.219 1.340 30 50 ADEA in-vitro N#Cc1c(-c2ccccc2)cnnc1N 1395734 BIUFHGPQWNNXBA-UHFFFAOYSA-N 196.213 1.597 30 50 ADEA Cc1ccccc1C#N 1693950 NWPNXBQSRGKSJB-UHFFFAOYSA-N 117.151 1.867 30 50 ADEA N#Cc1cc(F)c(C=O)c(F)c1 38339167 GOBXWYWTZCKDBF-UHFFFAOYSA-N 167.114 1.649 30 50 ADEA in-vitro CCOc1c(/C=N/O)cccc1OC 100011040 FXUOZUMZNHTMTJ-YRNVUSSQSA-N 195.218 1.902 30 50 ADEA in-vitro COc1cc(C(C)=O)ccc1C#N 145425811 CPSLCUWVXMXVNX-UHFFFAOYSA-N 175.187 1.769 30 50 ADEA CO[C@@H]1C[C@H](C=O)C12CCC2 306701596 GRLGOBMSKSFQIV-HTQZYQBOSA-N 154.209 1.391 30 50 ADEA Cc1[nH]nc(C#N)c1Br 1772572555 HLAYQBULDDTUEP-UHFFFAOYSA-N 186.012 1.352 30 50 ADEA N#CCc1ccc2c(c1)OCO2 388274 ZQPBOYASBNAXOZ-UHFFFAOYSA-N 161.160 1.481 30 50 ADEA in-vitro Cc1ccc(C#N)s1 1756772 RBQRZWYCXAXPIN-UHFFFAOYSA-N 123.180 1.928 30 50 ADEA in-vitro O=C(O)[C@@H](S)Cc1ccccc1 3873621 HGIOOMCLOWLFTJ-QMMMGPOBSA-N 182.244 1.612 30 50 ADEA in-vitro C=C[C@@H](C)CC(=O)O 5019515 QNPZXLANENFTFK-RXMQYKEDSA-N 114.144 1.283 30 50 ADEA N#Cc1ccc(OCCC(=O)O)cc1 21954145 QKPRNTOVSOLJPN-UHFFFAOYSA-N 191.186 1.412 30 50 ADEA in-vitro CCCC1=C(O)C(=O)CC1 32151838 XAXYCXCTGDUBNW-UHFFFAOYSA-N 140.182 1.962 30 50 ADEA N#Cc1nc(Cl)cs1 95627667 JCXNQDRYFDQOSZ-UHFFFAOYSA-N 144.586 1.668 30 50 ADEA in-vitro C[C@@H]1CC(C)(C)C(=O)C=C1N 166614859 GAXXDBZKSOVWHW-ZCFIWIBFSA-N 153.225 1.464 30 50 ADEA COC1(C=O)CCC(F)(F)CC1 575463607 XNGZNOIVHBCZQN-UHFFFAOYSA-N 178.178 1.780 30 50 ADEA CC(C)(C)c1nc(N)sc1C#N 2558731 SDNYSLVRFRAKGO-UHFFFAOYSA-N 181.264 1.894 30 50 ADEA in-vitro N#Cc1ncc(Cl)nc1Cl 64033544 SDTCGHLDTSGIRR-UHFFFAOYSA-N 173.990 1.655 30 50 ADEA in-vitro C#CC(C)(C)C(=O)OCC 78505885 ZIOOOGZVOREKTG-UHFFFAOYSA-N 140.182 1.209 30 50 ADEA O/N=C/c1ccccc1 100017610 VTWKXBJHBHYJBI-SOFGYWHQSA-N 121.139 1.495 30 50 ADEA in-vitro c1ccc2c(c1)[C@H]1O[C@H]2[C@H]2O[C@H]12 104231147 GHPWZPHGHQJKDD-ZYUZMQFOSA-N 160.172 1.580 30 50 ADEA CCOC(=O)[C@H](C#N)c1ccccn1 300019 LWZBDTQYCJMNPJ-MRVPVSSYSA-N 190.202 1.252 30 50 ADEA in-vitro C#CCSCC 2168531 HGRTUSIZMXOMCD-UHFFFAOYSA-N 100.186 1.373 30 50 ADEA CCCc1cc(C#N)ccn1 5139226 BYKWSKWKQONOOH-UHFFFAOYSA-N 146.193 1.906 30 50 ADEA in-vitro N#CC1(c2ccncc2)CC1 39050633 RKEQZTDFYYFHNZ-UHFFFAOYSA-N 144.177 1.637 30 50 ADEA in-vitro Cc1cccc([N+](=O)[O-])c1C#N 1995122 BOTPDHNZLRJZOO-UHFFFAOYSA-N 162.148 1.775 30 50 ADEA in-vitro COc1c(F)ccc(C#N)c1F 2527855 RWTCBZZFDKXOLX-UHFFFAOYSA-N 169.130 1.845 30 50 ADEA in-vitro O=P(O)(O)C#Cc1ccccc1 2556260 NBUGGOCWWMRVRX-UHFFFAOYSA-N 182.115 1.173 30 50 ADEA C=C(C)C(C)(C)CO 4831729 KZDIANLKFXXHBV-UHFFFAOYSA-N 114.188 1.581 30 50 ADEA CC(C)C[C@](C)(N)C#N 19256614 PRTTZMKZMXANFG-ZETCQYMHSA-N 126.203 1.273 30 50 ADEA Cc1[nH]c(C=O)cc1C#N 37624304 FRXUWJXZXMZNAL-UHFFFAOYSA-N 134.138 1.007 30 50 ADEA in-vitro C#CCOc1cccc([C@H](C)N)c1 37698181 ZOQWYVSXOPJBGL-VIFPVBQESA-N 175.231 1.718 30 50 ADEA C[C@@H](C#N)c1cc(C#N)c(O)cc1O 257540587 XRBOEDGBOMJRPU-LURJTMIESA-N 188.186 1.597 30 50 ADEA CC[C@@H](O)C#CCN1CCCCC1 268607 VBHISEDEYNILJX-LLVKDONJSA-N 181.279 1.247 30 50 ADEA C=CCOc1cccc(C(=O)O)c1 6667694 ZMEBKXNYMWXFEX-UHFFFAOYSA-N 178.187 1.950 30 50 ADEA in-vitro C=CCOC(=O)/C=C\C 8612885 WNJBUWVXSNLWEQ-HYXAFXHYSA-N 126.155 1.292 30 50 ADEA endogenous,in-man COC(=O)[C@H]1C(=O)C(C)=C(O)C[C@H]1C 59471480 GFNOFMNCSZAQSM-SVGQVSJJSA-N 198.218 1.217 30 50 ADEA N/N=C1\N=NC=C2C=CC=C[C@@H]21 100019113 WPBPIIQLGGMJCS-RPORLEBXSA-N 160.180 1.351 30 50 ADEA in-vitro C[C@H](NO)/C(=N/O)c1cccs1 100314642 YRMIAEIJPCKYMA-BKXSJQSLSA-N 186.236 1.294 30 50 ADEA C=C(C)[C@](C)(O)C#CCN1CCCC1 68197 IPZIBRHUXWCJSF-GFCCVEGCSA-N 193.290 1.413 30 50 ADEA COC(=O)Cc1ccccc1C#N 1433282 MBLNSABLVSWAKD-UHFFFAOYSA-N 175.187 1.274 30 50 ADEA in-vitro O=C1C=Cc2ccccc2C1=O 1700208 KETQAJRQOHHATG-UHFFFAOYSA-N 158.156 1.465 30 50 ADEA in-vivo COC(=O)c1ccc(C#N)c(F)c1F 253533137 JXCCQXOALVABKF-UHFFFAOYSA-N 197.140 1.623 30 50 ADEA COC1(OC)CC(CC#N)C1 409432779 OXJMRJFFIVPXPB-UHFFFAOYSA-N 155.197 1.299 30 50 ADEA CCC(=O)Nc1cccc(C#N)c1 493228 GPQZNTIOOWYTON-UHFFFAOYSA-N 174.203 1.907 30 50 ADEA in-vitro C#CCOC(=O)Nc1ccccc1 1867044 YSZCDDOREQFOHK-UHFFFAOYSA-N 175.187 1.868 30 50 ADEA Cn1cc(C#N)c(Br)n1 213226228 ZMOSVKIENNNZHG-UHFFFAOYSA-N 186.012 1.054 30 50 ADEA N#CC[C@@H]1C(=O)Nc2ccccc21 391502 HGYKSFCCBATMSI-QMMMGPOBSA-N 172.187 1.636 30 50 ADEA in-vitro CCCC[C@H](C#N)C(=O)OCC 1694852 YMUSKLAPOQSFAH-MRVPVSSYSA-N 169.224 1.879 30 50 ADEA C#CCCCCCO 2564221 BVRCLEXKQNWTDK-UHFFFAOYSA-N 112.172 1.172 30 50 ADEA N#Cc1cccc2c1NC(=O)C2 2577880 SYZZMPZKZBRDNH-UHFFFAOYSA-N 158.160 1.053 30 50 ADEA in-vitro C[C@H]1C/C(=N/O)[C@H](C)CN1C 4737232 ONKISBIHPDPWJL-PNZIDKJXSA-N 156.229 1.177 30 50 ADEA CC1(C)C[C@@]1(C)C=O 116141869 OSHUPHCLTIQGFJ-ZETCQYMHSA-N 112.172 1.622 30 50 ADEA C=C=CB1OC(C)(C)C(C)(C)O1 169747465 CJAOMXUZZONOSD-UHFFFAOYSA-N 166.029 1.959 30 50 ADEA in-vitro N#Cc1ccc(NCCCCO)cn1 236505532 DIAMIXDCSYNMGV-UHFFFAOYSA-N 191.234 1.138 30 50 ADEA Cc1nc(C)c(CC#N)s1 1671165 SIYOYGXOPJUZAG-UHFFFAOYSA-N 152.222 1.826 30 50 ADEA ON=C1CCC1 4695405 YDYCXDWUKJSHMI-UHFFFAOYSA-N 85.106 1.001 30 50 ADEA CCNc1ncccc1C#N 19470924 GPDBAOOTLKONEG-UHFFFAOYSA-N 147.181 1.385 30 50 ADEA in-vitro N#Cc1cc2[nH]ccc2cn1 43220699 MUIUVAZQTGCBJF-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro Cc1nn(CCC#N)c(O)c1C(C)C 100357693 UEWAXEYXTYLNKU-UHFFFAOYSA-N 193.250 1.934 30 50 ADEA C=CCn1ccsc1=N 141398483 YODWLWJWGWEYKE-UHFFFAOYSA-N 140.211 1.215 30 50 ADEA C#CCO[C@H](C)OCC 2169932 QKBBTQJLUGADEG-SSDOTTSWSA-N 128.171 1.019 30 50 ADEA C[C@@H]1O[C@]1(C)/C=C/[C@@H]1OC1(C)C 102312299 AJXYQJKBNYBUFD-OIDYCLIBSA-N 168.236 1.897 30 50 ADEA C#CCOc1cc(CO)ccc1OC 2585598 QKVSCPSJMJSZQL-UHFFFAOYSA-N 192.214 1.200 30 50 ADEA C=C1C(=O)OC[C@@H]1c1ccccc1 3201257 SRBVGIMLMRHNHD-JTQLQIEISA-N 174.199 1.883 30 50 ADEA C[C@]12CC=CC[C@H]1O2 34592327 ZZGMKTTUPBYCBO-RQJHMYQMSA-N 110.156 1.494 30 50 ADEA Cc1ccc([C@H](C#N)N(C)C)o1 34929004 ULNIHHSWBRVGMV-QMMMGPOBSA-N 164.208 1.714 30 50 ADEA C#Cc1ncc(C)cc1F 72265841 RRWWIECDYMJKNF-UHFFFAOYSA-N 135.141 1.510 30 50 ADEA in-vitro CP(C)(=O)c1ccc(C#N)cc1 206213507 FXDDMVHGFFJOMM-UHFFFAOYSA-N 179.159 1.806 30 50 ADEA N#Cc1ncc(Br)cn1 53986 VPQICCOHFSGBMA-UHFFFAOYSA-N 183.996 1.111 30 50 ADEA in-vitro C=CC[C@H](O)C=C 2568007 SZYLTIUVWARXOO-ZCFIWIBFSA-N 98.145 1.109 30 50 ADEA in-vitro COc1ccccc1C[C@H]1CO1 6019273 CRKVUIYMLNDVPO-VIFPVBQESA-N 164.204 1.637 30 50 ADEA in-vitro N#Cc1ccc2ncccc2n1 85224834 DCTWMSNLQFUZPF-UHFFFAOYSA-N 155.160 1.501 30 50 ADEA COC(=O)c1ccc(C#N)nc1Cl 225779919 DIXNVEHMCKSNLU-UHFFFAOYSA-N 196.593 1.393 30 50 ADEA CO[C@H]1C[C@@H](C=O)C12CCC2 306701600 GRLGOBMSKSFQIV-YUMQZZPRSA-N 154.209 1.391 30 50 ADEA CCOC(=O)[C@@H](C#N)C(C)C 2036426 UYXJMUDYWSXOTJ-ZETCQYMHSA-N 155.197 1.345 30 50 ADEA in-vitro O=CCC1CCOCC1 2576141 AUCJQPPZTFKDHI-UHFFFAOYSA-N 128.171 1.002 30 50 ADEA in-vitro N#Cc1cc(N)ncc1Cl 98175518 SUEHUBXXIPWXHI-UHFFFAOYSA-N 153.572 1.189 30 50 ADEA in-vitro CC#C[Si](C)(C)C 169743124 DCGLONGLPGISNX-UHFFFAOYSA-N 112.248 1.887 30 50 ADEA CC[C@]1(C(C)C)O[C@@H]1C#N 306305553 DNQDYRHDMLCDTQ-HTQZYQBOSA-N 139.198 1.714 30 50 ADEA N#Cc1ccc(NCC(=O)O)cc1 332337 KJRQMXRCZULRHF-UHFFFAOYSA-N 176.175 1.055 30 50 ADEA in-vitro N#CCc1ccc(Cl)nc1 1387124 BLGUCBUETMYJTB-UHFFFAOYSA-N 152.584 1.801 30 50 ADEA in-vitro CCOC(=O)c1ccc(C#N)cn1 12336455 GXSJSHGZQTWJLG-UHFFFAOYSA-N 176.175 1.130 30 50 ADEA CC[C@H](O)C#Cc1ccccc1 12418402 QWCMSASONHVIHV-NSHDSACASA-N 160.216 1.809 30 50 ADEA C#CCN(C)Cc1ccncc1 42011966 OQADAHIGAJNOJL-UHFFFAOYSA-N 160.220 1.147 30 50 ADEA CC1(C)OB(c2ccc[nH]2)OC1(C)C 169954835 YBJLMIJWFHVJQU-UHFFFAOYSA-N 193.055 1.314 30 50 ADEA in-vitro N#CCC(=O)Nc1ccc(F)cc1 64957 GZWVZXOFWQGSRB-UHFFFAOYSA-N 178.166 1.678 30 50 ADEA in-vitro CCOC(=O)[C@H]1C(=O)C=C(O)C[C@H]1C 409309 GABAYOQGPJPKDK-HZGVNTEJSA-N 198.218 1.217 30 50 ADEA C/C(=N\O)c1ccc(C)cc1O 5542509 OKHFHYLUACAYPT-JXMROGBWSA-N 165.192 1.899 30 50 ADEA N#CCC1CC(F)(F)C1 118601989 GCUBKZXHAKEOKP-UHFFFAOYSA-N 131.125 1.945 30 50 ADEA in-vitro COC(OC)c1ccc(F)c(C#N)c1 950757569 WBBZHXCYXBATBY-UHFFFAOYSA-N 195.193 1.989 30 50 ADEA CC(=O)Nc1ccccc1C#N 334314 RTGPZUVDPPNGNR-UHFFFAOYSA-N 160.176 1.517 30 50 ADEA in-vitro CCOP(=O)(C[C@H]1CO1)OCC 2168379 FUKXIMRHLZJUCG-SSDOTTSWSA-N 194.167 1.651 30 50 ADEA in-vitro N#Cc1ccc2c(c1)CCO2 4253977 QHTVULDSSWHXKV-UHFFFAOYSA-N 145.161 1.493 30 50 ADEA in-vitro C#CC[C@H](N)c1ccccc1 12336864 ZWEQNVMYOUDKQT-JTQLQIEISA-N 145.205 1.710 30 50 ADEA in-vitro C[C@H]1CC(C)(C)C(=O)C=C1N 166614973 GAXXDBZKSOVWHW-LURJTMIESA-N 153.225 1.464 30 50 ADEA N#Cc1c(O)ncnc1-c1ccccc1 17111942 FUBWJNVUTDEYOE-UHFFFAOYSA-N 197.197 1.721 30 50 ADEA CCNc1ccc(C#N)cc1 19867430 SDEKOWFEFINMCS-UHFFFAOYSA-N 146.193 1.990 30 50 ADEA in-vitro C=CCC[C@@H]1CCCNC1 134200028 IFANOYFXELISQU-SECBINFHSA-N 139.242 1.952 30 50 ADEA N#CC1CCSCC1 12370684 DQKVZWAEWJUKAX-UHFFFAOYSA-N 127.212 1.653 30 50 ADEA in-vitro COC(=O)C1(C#N)CCCC1 14007540 HMAJNDDGAHBMQO-UHFFFAOYSA-N 153.181 1.243 30 50 ADEA in-vitro C[C@@H]1[C@](F)(Cl)[C@@]1(C)C=O 142135840 BGQNYUNPURGDDX-HCWXCVPCSA-N 150.580 1.746 30 50 ADEA N#Cc1cn[nH]c1Br 212504273 DGIXZUREPHIFMM-UHFFFAOYSA-N 171.985 1.044 30 50 ADEA C1C[C@@H]2C3C4[C@H]([C@H]13)[C@H]1O[C@@H]1[C@H]42 257357061 LVUSYDBNFBHXAG-OQQQZXFBSA-N 148.205 1.286 30 50 ADEA C#CCOC(=O)c1ccccc1 1581468 NBDHEMWCIUHARG-UHFFFAOYSA-N 160.172 1.477 30 50 ADEA N#CC(=O)Nc1cc(F)ccc1F 100852837 UBSDZJRITNBGRV-UHFFFAOYSA-N 182.129 1.427 30 50 ADEA C#C[C@@]1(O)C=C(C)[C@H]2C[C@H]1C2(C)C 245253559 HKBANSQGUKULIJ-JFGNBEQYSA-N 176.259 1.973 30 50 ADEA FC(F)(F)[C@]1(F)OC1(F)F 4266020 PGFXOWRDDHCDTE-SFOWXEAESA-N 166.020 1.838 30 50 ADEA Cc1cc(C#N)cc(C)n1 14982719 TXBLTSMCEXEFMI-UHFFFAOYSA-N 132.166 1.570 30 50 ADEA in-vitro COC(=O)c1cc(C#N)ccc1C 34060785 NLJITVMSLMNYSZ-UHFFFAOYSA-N 175.187 1.653 30 50 ADEA C#CC[Si](C)(C)C 169743291 ULYLMHUHFUQKOE-UHFFFAOYSA-N 112.248 1.958 30 50 ADEA C[C@]1(C=O)CCCCO1 257815350 BAYBMNODWZBBTE-SSDOTTSWSA-N 128.171 1.145 30 50 ADEA Cc1noc(C)c1CS 3887936 XWMCJLFTATZHEX-UHFFFAOYSA-N 143.211 1.721 30 50 ADEA in-vitro N#Cc1ccnc2[nH]ccc12 8700498 HAROKQXDLYCEQV-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro O/N=C1\C=C/C(=N\O)c2ncccc21 71774135 SXQRHGCUOZOOAF-MKICQXMISA-N 189.174 1.008 30 50 ADEA N#Cc1cc(N)cc(F)c1F 75926356 LXNMJONOHNFFBE-UHFFFAOYSA-N 154.119 1.419 30 50 ADEA in-vitro Fc1cc(F)cc(B2OCCCO2)c1 203896230 OPMWYZCBZAQSRG-UHFFFAOYSA-N 197.977 1.097 30 50 ADEA COc1cc(F)c(C#N)cc1OC 2512497 QZKGCLSVCWWARO-UHFFFAOYSA-N 181.166 1.715 30 50 ADEA in-vitro N#C[C@H]1O[C@@]12CCc1ccccc1C2 307576462 KHAJICWVRRCICD-VXGBXAGGSA-N 185.226 1.836 30 50 ADEA COc1ccccc1NC(=O)CC#N 64992 DGWPHCCSFWYGHO-UHFFFAOYSA-N 190.202 1.547 30 50 ADEA in-vitro Cc1ccc(N)cc1C#N 153676 YDZVQWCVKXYGIU-UHFFFAOYSA-N 132.166 1.449 30 50 ADEA in-vitro C=CCNC1CCCC1 2545397 CTSIKBGUCQWRIM-UHFFFAOYSA-N 125.215 1.705 30 50 ADEA in-vitro N#Cc1cc(O)ccc1F 32914668 HFLYBTRQFOKYHC-UHFFFAOYSA-N 137.113 1.403 30 50 ADEA in-vitro N#Cc1cccc2c1NCCC2 34286714 JUJMLCBLUFHZJG-UHFFFAOYSA-N 158.204 1.916 30 50 ADEA CCOC(=O)c1[nH]ccc1C#N 34770439 OSBMXQIJLZOLET-UHFFFAOYSA-N 164.164 1.063 30 50 ADEA C#C[C@@](C)(O)C(C)(C)C 2044940 XXWIEGOAVMLISY-MRVPVSSYSA-N 126.199 1.417 30 50 ADEA SCCSCCS 4362785 KSJBMDCFYZKAFH-UHFFFAOYSA-N 154.325 1.579 30 50 ADEA in-vitro Cc1noc2c1CC[C@@H]1O[C@H]1CC2 6280261 YFVOGMGWENIPGA-UWVGGRQHSA-N 179.219 1.629 30 50 ADEA CC(C)(S)CCO 14589097 GBCGIJAYTBMFHI-UHFFFAOYSA-N 120.217 1.077 30 50 ADEA endogenous,in-man N#C[C@H]1CC[C@H]1C#N 17328415 CZPLUOCTUPJSIZ-OLQVQODUSA-N 106.128 1.060 30 50 ADEA in-vitro C#CCOc1cc(F)ccc1[N+](=O)[O-] 41634693 ORRDPPQBFVCXKZ-UHFFFAOYSA-N 195.149 1.746 30 50 ADEA C=C1CN(C(=O)OC(C)(C)C)C1 44682214 MECAHFSQQZQZOI-UHFFFAOYSA-N 169.224 1.793 30 50 ADEA in-vitro Cc1ccc(/C=N/O)s1 334142 XRUDLQMYHUIYOJ-QPJJXVBHSA-N 141.195 1.865 30 50 ADEA C=C(C)C(=O)N(CC)CC 1577271 JMCVCHBBHPFWBF-UHFFFAOYSA-N 141.214 1.431 30 50 ADEA O=C1C2=CNCC[C@H]2Cc2ccccc21 4634781 YZDLKKUVASITGD-JTQLQIEISA-N 199.253 1.919 30 50 ADEA CCCON=Cc1ccccn1 254349803 HNFSIKPTLWPOBD-UHFFFAOYSA-N 164.208 1.842 30 50 ADEA C1C[C@@H]2C3C4[C@@H]([C@@H]5O[C@H]5[C@H]42)[C@H]13 254715115 LVUSYDBNFBHXAG-UECYNGAMSA-N 148.205 1.286 30 50 ADEA CC[C@H](C)[C@]1(C)O[C@H]1C#N 306150536 CYMIQIJZUJXFKI-FXQIFTODSA-N 139.198 1.714 30 50 ADEA N#CCCn1cnc2ccccc2c1=O 2529418 PPNCDUJYUDSEKY-UHFFFAOYSA-N 199.213 1.310 30 50 ADEA in-vitro C#CCOc1ccc(C#N)cc1 2555844 NTMNTKKDAFBUSM-UHFFFAOYSA-N 157.172 1.570 30 50 ADEA Cc1c(O)cccc1C#N 2583411 BQAMEYNBQIHQPO-UHFFFAOYSA-N 133.150 1.572 30 50 ADEA in-vitro CCCCC[C@@H](C)NC(=O)CC#N 6042390 URVDCVMOZHWTGA-SECBINFHSA-N 182.267 1.985 30 50 ADEA C#C/C(C)=C/CO[C@H](C)OCC 40435201 JTRZVLCJKKJLNN-TTZKWOQHSA-N 168.236 1.965 30 50 ADEA N#CCC(=O)C1CC(F)(F)C1 95627666 XZOQNSZPBYTVMA-UHFFFAOYSA-N 159.135 1.514 30 50 ADEA in-vitro O=C1Nc2ccc(Cl)cc2/C1=N/O 100094643 ILCHDUWPANLREO-UHFFFAOYSA-N 196.593 1.470 30 50 ADEA C[C@@]1(c2ccccc2F)O[C@H]1C#N 307677871 MRWVAIIDQIPNLV-UWVGGRQHSA-N 177.178 1.963 30 50 ADEA N#Cc1c(F)cccc1F 164372 BNBRIFIJRKJGEI-UHFFFAOYSA-N 139.104 1.836 30 50 ADEA in-vitro C#CC[C@@](C)(O)c1ccccn1 231525046 VNWZIKHRCLHDSR-SNVBAGLBSA-N 161.204 1.312 30 50 ADEA N#Cc1cncc(Cl)n1 5784094 CZPOFSDHJNNWQL-UHFFFAOYSA-N 139.545 1.002 30 50 ADEA in-vitro C1=C[C@@H]2C[C@H]2C=C[C@H]2O[C@@H]12 45070866 BLHFDDRFFCSGHL-BGZDPUMWSA-N 134.178 1.516 30 50 ADEA CCO/C(O)=N/[C@H](C(=O)O)C(C)C 82068165 ZAVWSNSSAROCIB-LURJTMIESA-N 189.211 1.046 30 50 ADEA in-vitro O/N=C1\C[C@@H]2C=CC=C[C@@H]3[C@@H]1[C@H]32 257345481 UJVAVIPXGGHSMT-DQZVPIIPSA-N 161.204 1.825 30 50 ADEA C1C[C@@H]2[C@@H]3[C@@H]1[C@@H]1[C@@H]4O[C@@H]4[C@H]2[C@@H]13 257357060 LVUSYDBNFBHXAG-KHANRBQJSA-N 148.205 1.286 30 50 ADEA N#C[C@@H]1O[C@@]12CCc1ccccc12 306151350 AUBRMGLWPVUANJ-WDEREUQCSA-N 171.199 1.750 30 50 ADEA C=CC1(O)CCCCC1 1691050 ZXKHOVDDJMJXQP-UHFFFAOYSA-N 126.199 1.868 30 50 ADEA C#CCOc1ccccc1 2169051 AIQRJSXKXVZCJO-UHFFFAOYSA-N 132.162 1.699 30 50 ADEA in-vitro N#Cc1cc(F)cc(C(=O)O)c1 2547829 HADZSOZVTCEMNP-UHFFFAOYSA-N 165.123 1.396 30 50 ADEA OCCC#CCCO[C@H]1CCCCO1 4973167 QMQGBJJCXLMPNY-LLVKDONJSA-N 198.262 1.306 30 50 ADEA C=CCN[C@@H]1CCCC[C@H]1O 19737425 OTIPKNWIQIQHLA-RKDXNWHRSA-N 155.241 1.066 30 50 ADEA C=CCn1nnc2ccccc21 404208 SZWKYXJUXZLUDP-UHFFFAOYSA-N 159.192 1.617 30 50 ADEA in-vitro Cc1cccc(C#N)c1 1674308 BOHCMQZJWOGWTA-UHFFFAOYSA-N 117.151 1.867 30 50 ADEA in-vitro N#CC[C@@H](C(=O)O)c1ccccc1 38350427 XBZQKMPPVQSLHI-SECBINFHSA-N 175.187 1.768 30 50 ADEA C#CC[C@@](C)(O)c1cccnc1 235419254 FYQPOOSNURAQBR-SNVBAGLBSA-N 161.204 1.312 30 50 ADEA CC#CCNCC(C)C 2510455 VXRAZZHIHSYSPL-UHFFFAOYSA-N 125.215 1.255 30 50 ADEA in-vitro C=CCNCCC 19875991 HUEPADWXXGLLSW-UHFFFAOYSA-N 99.177 1.172 30 50 ADEA Cc1cnc2[nH]cc(/C=N/O)c2c1 95931885 HFFLEBHLDYXIRV-LFYBBSHMSA-N 175.191 1.679 30 50 ADEA c1ccn(CC[C@@H]2CO2)c1 113604499 OUGXXVWBSDOMMD-MRVPVSSYSA-N 137.182 1.277 30 50 ADEA in-vitro C=C(CC(=O)OCC)C(=O)OCC 1577035 ZEFVHSWKYCYFFL-UHFFFAOYSA-N 186.207 1.059 30 50 ADEA in-vitro C#CCN[C@H]1CCc2ccccc21 19875505 RUOKEQAAGRXIBM-LBPRGKRZSA-N 171.243 1.897 30 50 ADEA in-vivo N#Cc1cccc([N+](=O)[O-])c1N 34514087 YWLQSBPRLUBYOR-UHFFFAOYSA-N 163.136 1.049 30 50 ADEA in-vitro N#Cc1c(F)c(N)cc(F)c1F 38523179 MYXZQXUTVGQSLG-UHFFFAOYSA-N 172.109 1.558 30 50 ADEA N#Cc1ccc2cc(C=O)[nH]c2c1 75558665 GZRGVNQOBGZODJ-UHFFFAOYSA-N 170.171 1.852 30 50 ADEA CO/C=N/C(=O)c1ccccc1O 95917759 PZHHJDXZNQZUSW-UXBLZVDNSA-N 179.175 1.207 30 50 ADEA in-vitro C[C@@H](C#N)CN[C@@H]1CCC[C@H]2C[C@H]21 306769086 QFJIUAAPJXOJPT-UKKRHICBSA-N 178.279 1.924 30 50 ADEA N#CCCOCC(F)(F)F 8698325 QGICCSXJVXICAY-UHFFFAOYSA-N 153.103 1.479 30 50 ADEA in-vitro N#C[C@H](Cc1ccccc1F)C(=O)O 16697641 RUWFZSIJRKSEKF-QMMMGPOBSA-N 193.177 1.593 30 50 ADEA in-vitro C=CCS[C@H](C)C(=O)O 19091927 ZDJCWQSKOWVJHU-RXMQYKEDSA-N 146.211 1.379 30 50 ADEA in-vitro CC(C)C[C@@](C)(N)C#N 19256612 PRTTZMKZMXANFG-SSDOTTSWSA-N 126.203 1.273 30 50 ADEA C1[C@@H]2O[C@@H]2C[C@H]2C[C@H]12 216401802 SAKHFEFBWLXIEX-GBNDHIKLSA-N 110.156 1.184 30 50 ADEA C1C[C@H]2C[C@H]1[C@]13O[C@H]1C1(CC1)[C@H]1O[C@@]213 257357424 NYELFMWQMLIHSR-HMARRBIKSA-N 190.242 1.485 30 50 ADEA CC(C)(C)NCCC#N 2507898 DGXPYBHONIFYLU-UHFFFAOYSA-N 126.203 1.288 30 50 ADEA O=P(O)(O)OC#Cc1ccccc1 3181745 GIOIQGOQVRDIDB-UHFFFAOYSA-N 198.114 1.105 30 50 ADEA CCOC(=O)/C=N/Nc1ccccc1 44200684 OXDINSQNKBLMPS-DHZHZOJOSA-N 192.218 1.647 30 50 ADEA O/N=C/c1ccc2cc[nH]c2c1 100027420 KSVPBLUWVAYFSN-IZZDOVSWSA-N 160.176 1.976 30 50 ADEA CO[C@@H]1CCC[C@H]1NC[C@@H](C)C#N 224454803 ZWJVJBYCRMRVLH-IVZWLZJFSA-N 182.267 1.303 30 50 ADEA N#Cc1cnc(N2CCCC2)c(F)c1 334813326 ZISTUPDLQNIKSX-UHFFFAOYSA-N 191.209 1.693 30 50 ADEA CCC(=O)OC1=C(C)CCC1=O 1848624 NKRMCRMCMGRKHS-UHFFFAOYSA-N 168.192 1.577 30 50 ADEA in-vitro C=CC[C@@](C)(O)CC 2039435 GBARKLJMQRUBKV-ZETCQYMHSA-N 114.188 1.724 30 50 ADEA in-vitro Cc1noc(C)c1CCS 9696392 YCAOLMCCUVXXJA-UHFFFAOYSA-N 157.238 1.764 30 50 ADEA in-vitro C/N=C/c1cccc(OC)c1 100856694 GMYWIOGIHDHYMK-JXMROGBWSA-N 149.193 1.744 30 50 ADEA N#Cc1ccc(NCCF)cn1 306748110 GKHMJIXUAAIKTO-UHFFFAOYSA-N 165.171 1.335 30 50 ADEA C=CC[C@@H]1CCOC1=O 39243613 USLBMAZTSPYPLP-ZCFIWIBFSA-N 126.155 1.126 30 50 ADEA Cc1cc(Cl)cnc1C#N 66322855 WUVNWFZJNYBPIJ-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA CCOC(=O)C1CC(CC=O)C1 1535639580 QCMHLYQREXXYOZ-UHFFFAOYSA-N 170.208 1.165 30 50 ADEA C=C[C@H](C)C#N 2018407 WBAXCOMEMKANRN-YFKPBYRVSA-N 81.118 1.332 30 50 ADEA C[C@@]1(NO)CCCC/C1=N\O 13468025 MJENAPUQGSSKTH-UQBZRGDZSA-N 158.201 1.128 30 50 ADEA Cc1nc(C#N)ccc1C#N 74937909 CAEXTFJYUABOTC-UHFFFAOYSA-N 143.149 1.133 30 50 ADEA O=C(O)[C@@H](Cc1ccccc1)/N=C/O 82056150 NSTPXGARCQOSAU-SECBINFHSA-N 193.202 1.269 30 50 ADEA endogenous,in-vitro CC[C@H](C)C(=O)/C=C/N(C)C 307694228 VTCVLNYKYCYVQH-CZEYKFRCSA-N 155.241 1.677 30 50 ADEA COc1ccc(NC(=O)C=NO)cc1 254765413 MDEHFNBKDPLEEJ-UHFFFAOYSA-N 194.190 1.094 30 50 ADEA C=CC[C@H]1CCOC1=O 39243614 USLBMAZTSPYPLP-LURJTMIESA-N 126.155 1.126 30 50 ADEA N#Cc1ccc(C=O)c([N+](=O)[O-])c1 39432008 KNKVNTDAQHBEAW-UHFFFAOYSA-N 176.131 1.279 30 50 ADEA in-vitro Cc1cc(CCN)ccc1C#N 143451330 LWWIIKARFLCKBT-UHFFFAOYSA-N 160.220 1.368 30 50 ADEA C1[C@@H]2O[C@H]2C[C@H]2C[C@H]12 254701119 SAKHFEFBWLXIEX-JWXFUTCRSA-N 110.156 1.184 30 50 ADEA CS(C)=C1C=CC(=O)C=C1 334138576 QAEDNLDMOUKNMI-UHFFFAOYSA-N 154.234 1.382 30 50 ADEA N#CCCNc1ccccc1C(=O)O 1723508 OHJGTMYUTVYOQY-UHFFFAOYSA-N 190.202 1.710 30 50 ADEA N#Cc1cc(F)cc(C=O)c1 2541528 MJDZWYNXMPFSJE-UHFFFAOYSA-N 149.124 1.510 30 50 ADEA in-vitro N/C(=N/O)c1ccc(F)cc1F 4365212 WFNFKOIWDXLTJB-UHFFFAOYSA-N 172.134 1.059 30 50 ADEA in-vitro N#Cc1ccc(Cn2cnnc2)cc1 21985211 BCSZNBYWPPFADT-UHFFFAOYSA-N 184.202 1.198 30 50 ADEA in-vitro C#C[C@@H](O)c1cccc(F)c1 34539974 ZVCCBLHUZGVITQ-SECBINFHSA-N 150.152 1.492 30 50 ADEA Cc1cc(C#N)c(N)cc1F 95080194 YAEPXRRKVAJHHQ-UHFFFAOYSA-N 150.156 1.588 30 50 ADEA in-vitro CCOc1ccc(C(=O)C#N)cc1 100173462 YVBOJNSWAFYUCA-UHFFFAOYSA-N 175.187 1.792 30 50 ADEA in-vitro C#CC1CC1 1433340 NPTDXPDGUHAFKC-UHFFFAOYSA-N 66.103 1.030 30 50 ADEA in-vitro C[C@H](C=O)C(F)(F)F 2584329 QLHMHPBDSYKXRI-GSVOUGTGSA-N 126.077 1.384 30 50 ADEA in-vitro C/C(=N/O)c1cccnc1 12356952 MSRXORUOQNNOKN-TWGQIWQCSA-N 136.154 1.280 30 50 ADEA N#Cc1c(N)ccc(Cl)c1F 15443827 IWKYFJYZLOWWKJ-UHFFFAOYSA-N 170.574 1.933 30 50 ADEA C#C/C=C/CCC(=O)O 15809789 YBHANHMRQCTFAO-ONEGZZNKSA-N 124.139 1.041 30 50 ADEA O=C1/C(=N/O)Cc2ccccc21 18208684 CWEXMSPEUDRDPH-CSKARUKUSA-N 161.160 1.256 30 50 ADEA in-vitro N#C[C@@H]1C=CC(c2cccnc2)=NC1=O 30822741 AIQNTPHAHIXCJG-QMMMGPOBSA-N 197.197 1.107 30 50 ADEA C#CCNC(=O)[C@H]1C[C@H]2CC[C@H]1C2 250634243 FDRSIPCFCAXKQM-GUBZILKMSA-N 177.247 1.172 30 50 ADEA C=C1CC(C#N)C1 2018664 ZRWMAMOBIQQJSA-UHFFFAOYSA-N 93.129 1.476 30 50 ADEA in-vitro COC(=O)[C@H](C=O)c1ccccc1 5997344 ORJFSDFCHJQCOH-SECBINFHSA-N 178.187 1.142 30 50 ADEA COCCNc1ncccc1C#N 15417975 HNUJPIBTVVKARH-UHFFFAOYSA-N 177.207 1.012 30 50 ADEA CC1CCN(CCC#N)CC1 15442122 KTIJMGLLLNVUDN-UHFFFAOYSA-N 152.241 1.632 30 50 ADEA CC(=O)C1=CNC=C(C(C)=O)C1C 19910844 ROESVGARTJHHJF-UHFFFAOYSA-N 179.219 1.172 30 50 ADEA C=CC[C@]1(O)CCC=CCCC1=O 43214771 XUFJSIPJYYAZRL-NSHDSACASA-N 180.247 1.993 30 50 ADEA Cc1ccc(F)c(C#N)n1 66322826 ZONNTEGSIZOHGM-UHFFFAOYSA-N 136.129 1.401 30 50 ADEA in-vitro N#Cc1c(F)ccnc1Cl 98179555 XMUFUJWMNQTQML-UHFFFAOYSA-N 156.547 1.746 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1CC=C[C@@H]1C=O 167725096 UIRPTEVVNFVKCS-MRVPVSSYSA-N 197.234 1.361 30 50 ADEA N#CCc1c([N+](=O)[O-])ccc(F)c1F 307355906 WRERSTZKCSSQIT-UHFFFAOYSA-N 198.128 1.939 30 50 ADEA C#Cc1cc(Cl)ncn1 1857781305 HCGULTIHTAGFAJ-UHFFFAOYSA-N 138.557 1.111 30 50 ADEA Cc1cccc(NC(=O)CS)c1 5214007 DTIAYBYJXZBQDD-UHFFFAOYSA-N 181.260 1.863 30 50 ADEA C=CCC(N)(CF)CC=C 63772462 NHZMTHJZWMZUTO-UHFFFAOYSA-N 143.205 1.806 30 50 ADEA COS(=O)(=O)c1ccccc1 1666649 CZXGXYBOQYQXQD-UHFFFAOYSA-N 172.205 1.022 30 50 ADEA in-vitro N#C[C@H]1CCNC2(CC2)C1 260661234 GHYOJHFTYRTXIL-ZETCQYMHSA-N 136.198 1.042 30 50 ADEA C[C@]12CCC[C@H]1O2 2583602 XMDQJXIEKHMDMG-RITPCOANSA-N 98.145 1.328 30 50 ADEA C=C(C)[C@H](O)CC[C@@H](O)C(=C)C 3132387 WHADXGQXPFQETJ-NXEZZACHSA-N 170.252 1.641 30 50 ADEA COCc1ccc(C#N)cc1 19474883 RUWUCOYLNIGKRD-UHFFFAOYSA-N 147.177 1.705 30 50 ADEA in-vitro C(C[C@@H]1O[C@@H]1C[C@@H]1CO1)C[C@@H]1CO1 100968621 HMEICDIGPORGFI-DOLQZWNJSA-N 184.235 1.112 30 50 ADEA CC(=O)O[C@]1(C#N)C[C@H]2C=C[C@H]1C2 101081720 KFIDVZCVFMNXOL-GUBZILKMSA-N 177.203 1.408 30 50 ADEA O/N=C1/CCCCC/C1=N\O 6562350 LJIRXNPXTVQOEU-MKKAVFGOSA-N 156.185 1.611 30 50 ADEA N#Cc1ccc(Br)o1 97639 VWVGOXGBMHAFFK-UHFFFAOYSA-N 171.981 1.914 30 50 ADEA C=CC[C@@H](O)C=C 1674838 SZYLTIUVWARXOO-LURJTMIESA-N 98.145 1.109 30 50 ADEA in-vitro N#Cc1cccc([C@@H](N)CC(=O)O)c1 2526871 RRUDIPCLABXNDE-VIFPVBQESA-N 190.202 1.033 30 50 ADEA in-vitro COC(=O)/C(C)=N/Nc1ccccc1 4737228 JWJHXDFCGDENHL-DHZHZOJOSA-N 192.218 1.647 30 50 ADEA N#CCCNCc1ccccc1 19736886 MWTGBAURSCEGSL-UHFFFAOYSA-N 160.220 1.690 30 50 ADEA in-vitro COc1ccc(C(=O)O)cc1C#N 36196496 OTZHDJMZVQTSBJ-UHFFFAOYSA-N 177.159 1.265 30 50 ADEA in-vitro CC(C)c1cc(C#N)on1 47218853 CFWJELPCJZDRRO-UHFFFAOYSA-N 136.154 1.670 30 50 ADEA in-vitro N#Cc1cc(F)c(N)c(Cl)c1 95830536 BWAFIBAPFADXHV-UHFFFAOYSA-N 170.574 1.933 30 50 ADEA in-vitro Cc1noc(C)c1C#N 158487 NBLIVFMKDQOTHN-UHFFFAOYSA-N 122.127 1.163 30 50 ADEA in-vitro C=C(C)C(=O)OCCCC 1577269 SOGAXMICEFXMKE-UHFFFAOYSA-N 142.198 1.906 30 50 ADEA in-vitro,metabolite O=[N+]([O-])c1cc(C#CCO)ccc1F 536949858 CMFZXRGCAAQDEE-UHFFFAOYSA-N 195.149 1.078 30 50 ADEA CC(C)(C=O)[C@@H]1CCCO1 606243454 LTENJJTXSIUPBX-ZETCQYMHSA-N 142.198 1.391 30 50 ADEA N/C(=N\O)c1ccc(F)c(F)c1 6862846 OGCLGUHODKKLSH-UHFFFAOYSA-N 172.134 1.059 30 50 ADEA in-vitro C#C[C@@H](C)NC(=O)OC(C)(C)C 34413433 AMWSEGBTTPQUKW-SSDOTTSWSA-N 169.224 1.533 30 50 ADEA in-vitro CC(=O)C1=C(C)OCC1 196167828 TYCSZMSASBKGMO-UHFFFAOYSA-N 126.155 1.270 30 50 ADEA C[C@@H]1CCCC(=NNC(N)=S)C1 252447271 HYTSSRJLTXZVAJ-ZCFIWIBFSA-N 185.296 1.386 30 50 ADEA C#CCOc1ccc(Cl)cc1CO 2585585 ZTILAKKALACTCD-UHFFFAOYSA-N 196.633 1.844 30 50 ADEA N#CCOc1ccccc1F 19485220 QAYDDGNSGGDTDG-UHFFFAOYSA-N 151.140 1.728 30 50 ADEA in-vitro C#Cc1ccccc1CC#N 36533565 VDVFSYRSXPIWFX-UHFFFAOYSA-N 141.173 1.734 30 50 ADEA CC1(C)[C@H]2C/C(=N\O)[C@@](C)(NO)C[C@H]21 229922258 PQTBPHBYWMYLHI-JWJWVFOWSA-N 198.266 1.620 30 50 ADEA C[C@@H]1OCC[C@@H]1S 4262497 DBPHPBLAKVZXOY-WHFBIAKZSA-N 118.201 1.094 30 50 ADEA endogenous,in-man C=CCNC(=O)c1cc(F)cc(F)c1 23119819 HVQVOPACVHRRNW-UHFFFAOYSA-N 197.184 1.881 30 50 ADEA COc1cc(C#N)ccc1N 36455738 SCXGWOFGMVEUGW-UHFFFAOYSA-N 148.165 1.149 30 50 ADEA in-vitro N#Cc1ccc([N+](=O)[O-])c(N)c1 37593970 VKQPDHKSUIHUDF-UHFFFAOYSA-N 163.136 1.049 30 50 ADEA O=C[C@H]1CC12CCC2 149897945 SUZYVJDHIPWIGX-ZCFIWIBFSA-N 110.156 1.376 30 50 ADEA N#CCNC(=O)OCc1ccccc1 1685312 DVUXKEFDAGQPQU-UHFFFAOYSA-N 190.202 1.436 30 50 ADEA in-vitro C#C[C@]1(O)C[C@H](C)N[C@H]2CCCC[C@H]21 4111133 CGXPLMNBJQMOOL-USZNOCQGSA-N 193.290 1.291 30 50 ADEA C[C@H](S)[C@H](C)S 4501352 TWWSEEHCVDRRRI-IMJSIDKUSA-N 122.258 1.623 30 50 ADEA endogenous,in-man N#Cc1ccc(C(=O)O)cc1Cl 88611796 GGFAMPXDXCRALW-UHFFFAOYSA-N 181.578 1.910 30 50 ADEA in-vitro N#Cc1ccc(N)nc1Cl 98090962 DQTBPANHSUIJIF-UHFFFAOYSA-N 153.572 1.189 30 50 ADEA c1ccc2c(c1)[C@H]1O[C@H]2[C@H]2O[C@@H]12 104231154 GHPWZPHGHQJKDD-KYXWUPHJSA-N 160.172 1.580 30 50 ADEA C#CC1CCC2(CC1)CC(N)C2 1857787325 FYOMQYVIKFZYGV-UHFFFAOYSA-N 163.264 1.917 30 50 ADEA C#CCCN1C(=O)c2ccccc2C1=O 2509473 YIMNQWSIQLKYOZ-UHFFFAOYSA-N 199.209 1.306 30 50 ADEA in-vitro N#CC1(Br)CC1 104826985 ZJLUXBWDBMMBMZ-UHFFFAOYSA-N 145.987 1.437 30 50 ADEA in-vitro CC1(C)OB([C@H]2CCNC2)OC1(C)C 169968658 JYEJFUIULVBNAN-QMMMGPOBSA-N 197.087 1.442 30 50 ADEA C[Si](C)(C)C#Cc1ncc[nH]1 169984803 GSYZFRVWOYGHBL-UHFFFAOYSA-N 164.284 1.639 30 50 ADEA COC(=O)c1cc(C#N)cnc1Cl 238342410 HPKABTOGJQFRLT-UHFFFAOYSA-N 196.593 1.393 30 50 ADEA in-vitro O=C1C=C(O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C12CC2 257355753 CMURMPKZONMJOW-FEMGGFCSSA-N 188.226 1.839 30 50 ADEA N#CCC(=O)NCc1cccs1 139310 GNUSPUIOGRNHSX-UHFFFAOYSA-N 180.232 1.278 30 50 ADEA CC(=O)C(=Cc1ccco1)C(C)=O 2380396 LYUYRWISWALFBB-UHFFFAOYSA-N 178.187 1.841 30 50 ADEA CCNc1ccc(C#N)cc1N 3031149 WHLUSMYQBHWGSV-UHFFFAOYSA-N 161.208 1.572 30 50 ADEA in-vitro CCOC1=CC(=O)CCC1 3860442 JWCFJPLIRVYENQ-UHFFFAOYSA-N 140.182 1.660 30 50 ADEA in-vitro C[C@@H]1CCCC[C@@]1(C#N)NC(N)=O 6298909 BYHYKRSIZARPQI-APPZFPTMSA-N 181.239 1.127 30 50 ADEA CS(=O)(=O)OCC1CCCCC1 45071684 IABZFPLSDXDLRS-UHFFFAOYSA-N 192.280 1.543 30 50 ADEA in-vitro N#Cc1cc(Cl)cnc1N 76589868 JSZKOYSPRIPDDF-UHFFFAOYSA-N 153.572 1.189 30 50 ADEA in-vitro CC(C)Cc1ccc(/C(N)=N/O)cc1 82588607 WBEOSDFOXLUUPI-UHFFFAOYSA-N 192.262 1.980 30 50 ADEA C=C(C)C(=O)OCCOCC 1608914 SFPNZPQIIAJXGL-UHFFFAOYSA-N 158.197 1.142 30 50 ADEA in-vitro CC1=CC(=O)C(C)=CC1=O 1706874 MYKLQMNSFPAPLZ-UHFFFAOYSA-N 136.150 1.031 30 50 ADEA N#Cc1cc(F)c(N)c(F)c1 1719547 KVHGANXAAWNSFM-UHFFFAOYSA-N 154.119 1.419 30 50 ADEA in-vitro C=CCNc1ccc(C(=O)O)cc1 1723440 KAAMYCLKDWDNNY-UHFFFAOYSA-N 177.203 1.983 30 50 ADEA in-vitro O/N=C1\CCc2ccccc21 12360527 ATEGUFMEFAGONB-MDZDMXLPSA-N 147.177 1.811 30 50 ADEA C#Cc1ccc2nccnc2c1 12370158 QSYDWUWZZBZOCD-UHFFFAOYSA-N 154.172 1.611 30 50 ADEA in-vitro OCC/N=C/c1ccccc1 18100754 ALUFITGOFDIAAA-CSKARUKUSA-N 149.193 1.098 30 50 ADEA N/N=C/c1cc(F)ccc1F 95494802 OFIJRHPCOCLTSC-NYYWCZLTSA-N 156.135 1.257 30 50 ADEA Cc1noc2c1CC[C@H]1O[C@H]1CC2 6280262 YFVOGMGWENIPGA-ZJUUUORDSA-N 179.219 1.629 30 50 ADEA C=Cc1ccc(C#N)nc1 39116733 LKGWFGKIAJIQHP-UHFFFAOYSA-N 130.150 1.596 30 50 ADEA in-vitro C[C@H]1CCC(=O)/C(=C/N(C)C)C1 72406671 IGJYUSLWISTZLQ-INTFFVIUSA-N 167.252 1.821 30 50 ADEA C#CCn1nnc2ccccc21 135742 HGIJKQXOOIWWGO-UHFFFAOYSA-N 157.176 1.065 30 50 ADEA CCC(C=O)CC 1866965 UNNGUFMVYQJGTD-UHFFFAOYSA-N 100.161 1.622 30 50 ADEA endogenous,in-man NC(N)=Nc1ccc(Cl)cc1 5003398 ZSJNJAJDBNFVCA-UHFFFAOYSA-N 169.615 1.245 30 50 ADEA in-vitro N#Cc1cc2cn[nH]c2cc1F 39088874 VXUYVSMGNDIOLK-UHFFFAOYSA-N 161.139 1.574 30 50 ADEA in-vitro CCOC(=O)c1cccc(C#N)n1 39644178 FYOOHRDXEPERKP-UHFFFAOYSA-N 176.175 1.130 30 50 ADEA C=CCCC(=O)OCC 1995085 PTVSRINJXWDIKP-UHFFFAOYSA-N 128.171 1.516 30 50 ADEA endogenous,in-man COCc1cccc(C#N)c1 19477334 SMAUAOPCJDOPMU-UHFFFAOYSA-N 147.177 1.705 30 50 ADEA in-vitro O=C1/C(=C\O)[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32 102318651 QTYMCERUYGIAAK-WBNIMJCOSA-N 174.199 1.615 30 50 ADEA COC(=O)C#C[Si](C)(C)C 169746830 XXGHAMBKHIDZDC-UHFFFAOYSA-N 156.257 1.040 30 50 ADEA CCC(=O)O[C@H]1CCC[C@@H]1C#N 212223417 OQFIEFZZPYTTCS-SFYZADRCSA-N 167.208 1.632 30 50 ADEA C[C@@H]1CC[C@H]2CNC(=NCCF)N2C1 2325801334 CIXXPVRCFWDDCG-BDAKNGLRSA-N 199.273 1.016 30 50 ADEA C[P+](C)(C)c1ccc(C(=O)O)cc1 4949874 BDXKJUPRGZIAFX-UHFFFAOYSA-O 197.194 1.917 30 50 ADEA CC(=O)[C@H](C)CCC#N 22005406 NWVJJSXURDQKFU-ZCFIWIBFSA-N 125.171 1.515 30 50 ADEA N#CCc1ccc(N)c([N+](=O)[O-])c1 34405863 GGNLMWPHWILCLH-UHFFFAOYSA-N 177.163 1.243 30 50 ADEA in-vitro CCOC(=O)[C@H]1CC[C@H](/C=N/O)C1 43762814 NLOILRMWHABFQF-WOHCZSAUSA-N 185.223 1.426 30 50 ADEA O=C1C=CC=C[C@H]2C[C@@H]12 71785318 BMYAHGFOXUAXIW-NKWVEPMBSA-N 120.151 1.318 30 50 ADEA N#Cc1ccnc(C(F)F)c1 91252249 MHIVNBZOWUQBSC-UHFFFAOYSA-N 154.119 1.891 30 50 ADEA C[C@H](C=O)C(=O)c1ccc(F)cc1 235446725 HUFPRUHSFCEWAY-SSDOTTSWSA-N 180.178 1.843 30 50 ADEA C=CCc1occc1C=O 238100020 ZSODIRYPKLPRQD-UHFFFAOYSA-N 136.150 1.821 30 50 ADEA COC(=O)N1C[C@H]2CC[C@H]1[C@@H](C#N)C2 253393452 PEOTWIGAGRITRR-YIZRAAEISA-N 194.234 1.377 30 50 ADEA COC(=O)N1C[C@H]2C=C[C@H]1[C@H](C#N)C2 299805542 UBALJFBWEKYIRE-CIUDSAMLSA-N 192.218 1.153 30 50 ADEA C#CC1(O)CC(C)(C)NC(C)(C)C1 62927 WKHGZAFSCCRZQJ-UHFFFAOYSA-N 181.279 1.291 30 50 ADEA in-vitro CCC(=O)ONc1nc(C)cc(C)n1 6659547 AAIKMAIZEDRXHK-UHFFFAOYSA-N 195.222 1.374 30 50 ADEA N#Cc1ccc(F)c(O)c1 12471672 LKTBMKIXEOGAGF-UHFFFAOYSA-N 137.113 1.403 30 50 ADEA in-vitro CCn1nnc2cc(C#N)ccc21 20159683 QXYWGWKUYHTRJX-UHFFFAOYSA-N 172.191 1.323 30 50 ADEA in-vitro C1=C[C@@H]2O[C@H]2CCC1 113000020 AICQGEJAVPVHGQ-BQBZGAKWSA-N 110.156 1.494 30 50 ADEA CC(C)(C=O)N1CCCC1 149584060 HATZOIDGLAKFMI-UHFFFAOYSA-N 141.214 1.060 30 50 ADEA in-vitro CCB1OB(CC)OB(CC)O1 195771393 QVRPRGWIJQKENN-UHFFFAOYSA-N 167.619 1.574 30 50 ADEA in-vitro N#Cc1cccc([C@H](N)CF)c1 238685274 XLLZDBOXYLFJOB-SECBINFHSA-N 164.183 1.528 30 50 ADEA CCOC(=O)[C@@H](C#N)[C@@H](C)CC 1723601 INPSAVANRKDAJY-YUMQZZPRSA-N 169.224 1.735 30 50 ADEA in-vitro N#Cc1ccc(N)c([N+](=O)[O-])c1 4272115 JAHADAZIDZMHOP-UHFFFAOYSA-N 163.136 1.049 30 50 ADEA biogenic,in-vitro C[P+](C)(C)C 60272425 BXYHVFRRNNWPMB-UHFFFAOYSA-N 91.114 1.523 30 50 ADEA in-vitro Cc1[nH]c(C#N)cc1Br 71372409 BPHUOCGIYKCJRQ-UHFFFAOYSA-N 185.024 1.957 30 50 ADEA in-vitro COc1ccc(OCC#N)cc1 2146992 SNADCCRKYFVIEJ-UHFFFAOYSA-N 163.176 1.598 30 50 ADEA in-vitro O=C[C@H]1C[C@@H]1c1ccccc1 5738232 TYJRXMZXDBSURR-NXEZZACHSA-N 146.189 1.989 30 50 ADEA Cc1cc(CC#N)on1 34582254 PLWQNSRWYPPKMY-UHFFFAOYSA-N 122.127 1.049 30 50 ADEA in-vitro Cc1cc(C#N)cc(C)c1CC(=O)O 142847482 JFEIHSUESSYCAW-UHFFFAOYSA-N 189.214 1.802 30 50 ADEA N#Cc1cc(O)ccc1N1CCCC1 213340991 GUHOLBASZXJIAY-UHFFFAOYSA-N 188.230 1.864 30 50 ADEA N#C[C@@]12[C@@H]3[C@@H]4[C@H]5C[C@@H]6O[C@H]4[C@H]([C@@H]6[C@@H]51)[C@@H]32 257355547 BEFDSRZPVHRTSU-BRASKCIDSA-N 185.226 1.035 30 50 ADEA CC(C)(C#N)C(=O)N[C@H]1CC[C@H](F)C1 335793824 JTHWQQPAFVUJGL-YUMQZZPRSA-N 198.241 1.543 30 50 ADEA N#CC#Cc1ccccc1 1696957 IYXVSRXFGYDNEV-UHFFFAOYSA-N 127.146 1.562 30 50 ADEA in-vitro N#Cc1cccc2c1CCN2 8699784 QRRLRJLHVTVIEF-UHFFFAOYSA-N 144.177 1.526 30 50 ADEA in-vitro C#CC(C)(C)Br 66377751 AETOGZWYRRUFFS-UHFFFAOYSA-N 147.015 1.793 30 50 ADEA in-vitro N#Cc1n[nH]c2ccc([N+](=O)[O-])cc12 79478730 WXTZAAHDBOKXDI-UHFFFAOYSA-N 188.146 1.343 30 50 ADEA in-vitro Cc1cc(C)cc(NC(=O)C#N)c1 101018541 YOMFSQAZGRISSL-UHFFFAOYSA-N 174.203 1.766 30 50 ADEA O=CC1CC2(CCOCC2)C1 238601132 AFDTVOKUDRHWIQ-UHFFFAOYSA-N 154.209 1.392 30 50 ADEA O=CC12[C@H]3CC(C[C@H]31)C2(F)F 1857780736 JKUVZIXMJMVDJU-ICQZWEGKSA-N 158.147 1.477 30 50 ADEA CC(=O)[C@H](C#N)c1ccccc1 80805 KHNWFTMUBKJWRZ-JTQLQIEISA-N 159.188 1.883 30 50 ADEA in-vitro C(#CCN1CCCC1)CN1CCCC1 1599821 JSUAJTLKVREZHV-UHFFFAOYSA-N 192.306 1.181 30 50 ADEA in-vitro C=CCNC(=O)c1cccnc1Cl 5899220 SQXLOORDWUCSDQ-UHFFFAOYSA-N 196.637 1.651 30 50 ADEA in-vitro COc1cnc(Cl)c(C#N)c1 39316983 MAXCZWUUQRMEGU-UHFFFAOYSA-N 168.583 1.615 30 50 ADEA in-vitro CC(C)[C@H]1CCC/C1=N/N 102319745 RBERMBVZLABYCT-JAGWFPCYSA-N 140.230 1.757 30 50 ADEA CC(C)(C)OC(=O)N1C[C@@H]2O[C@]2(C)C1 115676411 FOLFDQYCYNSXEU-OIBJUYFYSA-N 199.250 1.395 30 50 ADEA C#CB1OC(C)(C)C(C)(C)O1 169794319 ZEOXJIIUMORBNN-UHFFFAOYSA-N 152.002 1.251 30 50 ADEA in-vitro N#Cc1nccc(C(F)F)n1 224089526 VBGDEFRFUQRWLW-UHFFFAOYSA-N 155.107 1.286 30 50 ADEA COc1ccc(/C=N\O)cc1[N+](=O)[O-] 190372 UAVHTZWATVEMSZ-UITAMQMPSA-N 196.162 1.412 30 50 ADEA COc1ccc(F)c(CC#N)c1 14989253 QSPYWCDXOCAMGL-UHFFFAOYSA-N 165.167 1.900 30 50 ADEA in-vitro Cc1cc(CC#N)ccn1 35569994 NDXCMHJYMLKKOB-UHFFFAOYSA-N 132.166 1.456 30 50 ADEA Cc1c2c(C#N)cccc2nn1C 219432538 TUFXPEPXLYIIGJ-UHFFFAOYSA-N 171.203 1.753 30 50 ADEA N#Cc1ccc(Cl)c(O)c1 39125556 KRDRCVJCTNBELJ-UHFFFAOYSA-N 153.568 1.917 30 50 ADEA in-vitro COC(=O)[C@@H]1CCC[C@H](C=O)C1 147046302 OSEJUCOTKIRRNR-JGVFFNPUSA-N 170.208 1.165 30 50 ADEA in-vitro C[Si](C)(C)C#Cc1ccc(N)cn1 203189640 MZNISYXSXJNIGC-UHFFFAOYSA-N 190.322 1.893 30 50 ADEA CC1=C(O)CCCC1=O 3860603 NHMJKYVPXYBHSL-UHFFFAOYSA-N 126.155 1.571 30 50 ADEA Fc1ccccc1OC[C@@H]1CO1 4995183 ZGBJAUZQXAADQJ-ZETCQYMHSA-N 168.167 1.603 30 50 ADEA N/C(=N\O)c1cc(Cl)ccc1N 14807956 WNJARKRSGJAYGB-UHFFFAOYSA-N 185.614 1.017 30 50 ADEA CCOC(=O)[C@@]1(C#N)C[C@H]1C 160903945 ASZXZUYRVBRICN-HTRCEHHLSA-N 153.181 1.099 30 50 ADEA C[C@]12CC[C@@H]([C@@]3(C)CO3)C[C@@H]1O2 195481507 RBHIUNHSNSQJNG-XFWSIPNHSA-N 168.236 1.733 30 50 ADEA C#Cc1cccc([N+](=O)[O-])c1 1433326 JOUOQPWPDONKKS-UHFFFAOYSA-N 147.133 1.576 30 50 ADEA C=C[C@H]1C[C@@H]1/C(=N\C)OC 43761970 IQBROBYRGAWNTF-UNGAXTPMSA-N 139.198 1.483 30 50 ADEA C=C1CC(C)(C#N)C1 45070218 BWFQEOQVRYWZSG-UHFFFAOYSA-N 107.156 1.866 30 50 ADEA O=C1C=C[C@H]2CC[C@H]1C2 100760034 PLUPRDSFMNHWTH-RQJHMYQMSA-N 122.167 1.542 30 50 ADEA C[C@@H](C#N)CCC#N 2037734 FPPLREPCQJZDAQ-ZCFIWIBFSA-N 108.144 1.450 30 50 ADEA C#CCOC(C)(C)C 4291232 QIGSPXPODKLGRK-UHFFFAOYSA-N 112.172 1.435 30 50 ADEA in-vitro CCC#C[C@](C)(O)CC 12418179 RPXNDOUSGSHEJE-MRVPVSSYSA-N 126.199 1.561 30 50 ADEA N#Cc1ncc(F)cc1[N+](=O)[O-] 35569481 MRYPOWLVSCEADY-UHFFFAOYSA-N 167.099 1.001 30 50 ADEA in-vitro C=CCOC1=C(C)CCC1=O 71773067 CHXGRZNJICJJCA-UHFFFAOYSA-N 152.193 1.826 30 50 ADEA CCN1C(=O)/C(=N\O)c2ccccc21 95201959 OPUVNDVXNQKCMG-LUAWRHEFSA-N 190.202 1.231 30 50 ADEA C[C@H](C(=O)O)c1ccc(C#N)cc1 98086114 YSVNGBYVEJEXGO-ZETCQYMHSA-N 175.187 1.746 30 50 ADEA N#Cc1cc([N+](=O)[O-])ccc1C=O 134040221 SXRMEBLQKUIQIW-UHFFFAOYSA-N 176.131 1.279 30 50 ADEA COc1ccccc1[C@@]1(C)O[C@@H]1C#N 306296122 BYTSPOZCECMTGV-GHMZBOCLSA-N 189.214 1.833 30 50 ADEA C#Cc1cccc(C)c1 2244222 RENYIDZOAFFNHC-UHFFFAOYSA-N 116.163 1.976 30 50 ADEA in-vitro C#Cc1ccc(N(C)C)cc1 2534480 ZWMAYLMVFSCMMS-UHFFFAOYSA-N 145.205 1.734 30 50 ADEA N#CCC(=O)NCc1ccccc1F 11948870 XSPYVXIGPJUWJH-UHFFFAOYSA-N 192.193 1.356 30 50 ADEA in-vitro N#Cc1c[nH]c2cccc(C(=O)O)c12 26895400 PWVNJBVXUPJABL-UHFFFAOYSA-N 186.170 1.738 30 50 ADEA N#Cc1ccc(CO)c(F)c1 34582528 YGAURRAHPYQHDC-UHFFFAOYSA-N 151.140 1.190 30 50 ADEA in-vitro N#CCc1nc2ccc(O)cc2[nH]1 107288243 YLSCEDXZQIYNOZ-UHFFFAOYSA-N 173.175 1.335 30 50 ADEA N#CCN1CCC[C@@H]1[C@@H]1CCCO1 306853068 SQAZCVRACZDMMC-ZJUUUORDSA-N 180.251 1.153 30 50 ADEA C#CCC1(N)CCCCC1 575475489 ULETVGMISUNGTE-UHFFFAOYSA-N 137.226 1.671 30 50 ADEA C=CC(=O)N1CCC[C@H](CC#N)C1 701318706 UBHVPEZLHVTJSN-SECBINFHSA-N 178.235 1.325 30 50 ADEA O=C[C@H]1C[C@@H]1C1CC(F)(F)C1 1857787135 IZZJXTGYOPVKOW-VDTYLAMSSA-N 160.163 1.867 30 50 ADEA N#Cc1ccc2c(c1)NC(=O)C2 2577875 NDVUETYYXRFYKO-UHFFFAOYSA-N 158.160 1.053 30 50 ADEA in-vitro CC#C[C@H](O)Cc1ccccc1 3091478 HNWQOTRIICUPFW-NSHDSACASA-N 160.216 1.613 30 50 ADEA N#Cc1ccncc1Br 12359347 VPDIXJCBBUZNPO-UHFFFAOYSA-N 183.008 1.716 30 50 ADEA in-vitro C=CCNC(=O)c1ccc(F)c(F)c1 23119813 SWTDNNOHRMJCIP-UHFFFAOYSA-N 197.184 1.881 30 50 ADEA O=CC(C=O)c1nc2ccccc2o1 100000520 MEERYQZEXZMOGC-UHFFFAOYSA-N 189.170 1.309 30 50 ADEA in-vitro CC(C)[C@@H]1CCC/C1=N/N 102319747 RBERMBVZLABYCT-SGXDDJEGSA-N 140.230 1.757 30 50 ADEA CC#CCCC 1850930 MELUCTCJOARQQG-UHFFFAOYSA-N 82.146 1.810 30 50 ADEA in-vitro C=CCONC(=O)Nc1ccccc1 3076053 REUQRNFKPFJPRG-UHFFFAOYSA-N 192.218 1.926 30 50 ADEA C[C@H]1CC=CC[C@@H]1C=O 4783049 BOPCAWBPVSVBMM-JGVFFNPUSA-N 124.183 1.788 30 50 ADEA CCNc1ccccc1C#N 19921807 QTLDSJXCGIKEJJ-UHFFFAOYSA-N 146.193 1.990 30 50 ADEA in-vitro C=C1C2C3C2C2C1C32 71785485 IZMSINAXDCVVQY-UHFFFAOYSA-N 104.152 1.294 30 50 ADEA CCCN=C1NC[C@H]2CC[C@H](C)CN12 2325801541 MNXDRYXCJGAFEX-VHSXEESVSA-N 195.310 1.456 30 50 ADEA C=C(C)C(=O)OCC(C)C 586534 RUMACXVDVNRZJZ-UHFFFAOYSA-N 142.198 1.762 30 50 ADEA in-vitro COc1cc(N)cc(C#N)c1 13352648 FFTOQOKMASMDFH-UHFFFAOYSA-N 148.165 1.149 30 50 ADEA C[C@@H]1Oc2ccc(C#N)cc2NC1=O 82588165 VNZFXBSSSXXBRT-LURJTMIESA-N 188.186 1.278 30 50 ADEA C=CCS(=O)(=O)c1ccccc1 160661 KYPIULIVYSQNNT-UHFFFAOYSA-N 182.244 1.646 30 50 ADEA N#Cc1ccc2[nH]cnc2c1 4353499 NICYTXJGZRYCEQ-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro C/C(=N/N)c1cccc([N+](=O)[O-])c1 4951173 CUEIIDSEGRHPOU-POHAHGRESA-N 179.179 1.278 30 50 ADEA C=CCOc1c(CO)cccc1OC 19094206 ZWHFLHKQVLGBBK-UHFFFAOYSA-N 194.230 1.752 30 50 ADEA in-vitro C#Cc1ccc(C)cn1 39642419 RENKQEMYPXHMKI-UHFFFAOYSA-N 117.151 1.371 30 50 ADEA in-vitro O=CC#CCCO[C@H]1CCCCO1 196558791 PCWRXIRXECXUJN-SNVBAGLBSA-N 182.219 1.122 30 50 ADEA O=C[C@H]1C[C@H]1C(F)F 306715596 FIHPBZMPGOPXPU-QWWZWVQMSA-N 120.098 1.087 30 50 ADEA C=CCCN1CCC(NC(C)=O)CC1 606897307 LHCMQYPIQKQFSG-UHFFFAOYSA-N 196.294 1.163 30 50 ADEA CC[C@@]1(C)COC=CC1=O 1535645765 WIHURAIRFNNKLZ-QMMMGPOBSA-N 140.182 1.516 30 50 ADEA COc1cc(C#N)cc(C)c1O 95630458 GDTYZCNHSKOBBE-UHFFFAOYSA-N 163.176 1.581 30 50 ADEA CC1(CCC=O)CC1 140337772 DGFPYIKCOKQJPR-UHFFFAOYSA-N 112.172 1.766 30 50 ADEA COC(=O)[C@@H](C=O)c1ccc(F)cc1 201215720 UZIDYJSZESLKIT-VIFPVBQESA-N 196.177 1.281 30 50 ADEA C=C[C@@H](C)NC(=O)c1cc(F)c[nH]1 306613673 OAZOMGOKMHRXDA-ZCFIWIBFSA-N 182.198 1.458 30 50 ADEA N#C[C@@]1(C(=O)O)C[C@H]1C(F)(F)F 1535476084 PKJHRVSFVVXNMT-WUJLRWPWSA-N 179.097 1.163 30 50 ADEA C=C(C)C(=O)OC(C)(C)C 1577270 SJMYWORNLPSJQO-UHFFFAOYSA-N 142.198 1.904 30 50 ADEA in-vitro C#CCCCCCCO 1845618 ATCNYMVVGBLQMQ-UHFFFAOYSA-N 126.199 1.562 30 50 ADEA in-vitro OC[C@@H]1[C@H]2CCC#CCC[C@H]21 169724514 NSVXZMGWYBICRW-MYJAWHEDSA-N 150.221 1.418 30 50 ADEA N#Cc1c(N)ccc2ncccc12 1427003 PYCIBXGKTGBHHF-UHFFFAOYSA-N 169.187 1.689 30 50 ADEA C=CC(C)(C)C(=O)O 4566189 SCFWAOWWAANBPY-UHFFFAOYSA-N 114.144 1.283 30 50 ADEA ON=C1Cc2ccccc2C1 4655281 UJLFLOAXKVGYIA-UHFFFAOYSA-N 147.177 1.615 30 50 ADEA in-vitro N#Cc1ccc2nc(N)ncc2c1 40435142 FWPZFWVGDNVXFV-UHFFFAOYSA-N 170.175 1.084 30 50 ADEA CCN1Cc2ccccc2N/C1=N\C 96027813 DYTXQHPWHMIVKO-UHFFFAOYSA-N 189.262 1.920 30 50 ADEA CC(C)(C)OC(=O)N1CC=C[C@H]1C=O 167725206 UIRPTEVVNFVKCS-QMMMGPOBSA-N 197.234 1.361 30 50 ADEA O=C(NO)C12CC3CC(CC(C3)C1)C2 85554 AQEGTMVLCRSXRH-UHFFFAOYSA-N 195.262 1.708 30 50 ADEA CC(=O)OC1(C#N)CCCCC1 394541 KHJVAMGRTUVBMB-UHFFFAOYSA-N 167.208 1.776 30 50 ADEA C1C[C@@H]2C[C@H]1[C@H]1O[C@@H]21 36437467 OHNNZOOGWXZCPZ-RNGGSSJXSA-N 110.156 1.184 30 50 ADEA C=CCNCC#Cc1ccccc1 6855825 KPEAJUQUCTYDHB-UHFFFAOYSA-N 171.243 1.814 30 50 ADEA in-vitro C#CCC#C[Si](C)(C)C 169744015 JKYMNPFNLMDSFG-UHFFFAOYSA-N 136.270 1.891 30 50 ADEA CC[C@H](C)[C@]1(C)O[C@@]1(C)C(=O)OC 227199927 BSOAETQABZVESV-HGNGGELXSA-N 186.251 1.753 30 50 ADEA N#CCc1c(F)cc(C#N)cc1F 259963507 BHZDFIHGPACJJC-UHFFFAOYSA-N 178.141 1.903 30 50 ADEA Cc1ncc(Br)c(C#N)n1 1525636572 JPMZJRTVTXCRPH-UHFFFAOYSA-N 198.023 1.419 30 50 ADEA C=C(C)C(=O)OC[C@H]1CCCO1 3881647 LCXXNKZQVOXMEH-MRVPVSSYSA-N 170.208 1.285 30 50 ADEA in-vitro CON(C)C(=O)c1ccc(C#N)cc1 8730059 BZGBXNBROBZKLC-UHFFFAOYSA-N 190.202 1.192 30 50 ADEA in-vitro C[C@@H]1CN(C(C)(C)C=O)C[C@@H](C)O1 20246701 YSDOSIHLBOUADT-RKDXNWHRSA-N 185.267 1.073 30 50 ADEA C=C[C@@H](N)Cc1ccccc1 34115262 VMJWVSPIJCGVHQ-SNVBAGLBSA-N 147.221 1.742 30 50 ADEA N#Cc1cc(N)c(F)cc1Cl 143745362 AQGLHOVZNMAWIW-UHFFFAOYSA-N 170.574 1.933 30 50 ADEA COCCC(C)(C)CC#N 1535641149 PXPYGZIDOANHKB-UHFFFAOYSA-N 141.214 1.963 30 50 ADEA COc1ccc(CC#N)cc1 157051 PACGLQCRGWFBJH-UHFFFAOYSA-N 147.177 1.761 30 50 ADEA in-vitro C#Cc1ccc(N)cc1F 36533534 JSUGQYILQLIYJH-UHFFFAOYSA-N 135.141 1.389 30 50 ADEA CC[C@H]1CCC[C@@H]1NCC#N 170616762 SBVMEFWHWWVXJW-IUCAKERBSA-N 152.241 1.678 30 50 ADEA O=C(C1=CCOC1)c1ccccc1 197290282 HFVFVLPKGRVCON-UHFFFAOYSA-N 174.199 1.826 30 50 ADEA C1C[C@H]2C[C@H]1[C@]13O[C@H]1C[C@H]1O[C@@]213 254645567 OUBXHELIHFNQBR-IIZWTSTJSA-N 164.204 1.095 30 50 ADEA Cc1ccc(OCC#N)cc1 2170125 GOCOKJDTFHEYKP-UHFFFAOYSA-N 147.177 1.897 30 50 ADEA in-vitro N#Cc1cc(C(F)(F)F)cnc1O 34382039 CLWJQHAEFHSMBM-UHFFFAOYSA-N 188.108 1.678 30 50 ADEA in-vitro NC(N)=Nc1ccc(F)cc1Cl 52091835 BPFSGJBVAQEZMR-UHFFFAOYSA-N 187.605 1.384 30 50 ADEA in-vitro O=CC1[C@H]2CCCC[C@H]12 141225281 MIOWCLFTUUSRGK-BQBZGAKWSA-N 124.183 1.622 30 50 ADEA N#Cc1cc2c(oc1=O)CCCC2=O 238590253 AOOPGVASYVXMMV-UHFFFAOYSA-N 189.170 1.030 30 50 ADEA C=C[C@]12[C@H]3[C@H]4[C@@H]5C[C@H]([C@H]41)[C@@H]2[C@@H]53 252016307 VSFKHPHGUHFNTH-OTXCIBCCSA-N 144.217 1.930 30 50 ADEA C=CCC[C@H]1CO1 2015854 MUUOUUYKIVSIAR-LURJTMIESA-N 98.145 1.351 30 50 ADEA in-vitro COc1cccc(C#N)c1O 2581332 NILKMGHUFOHVMU-UHFFFAOYSA-N 149.149 1.272 30 50 ADEA in-vitro CC(C)(C)OC(=O)N1CC[C@@]2(CO2)C1 33359022 ZFNBSKYWLUKRRV-JTQLQIEISA-N 199.250 1.396 30 50 ADEA in-vitro N#CC1CN(Cc2ccccc2)C1 64033818 JWARBUNVUNGRQE-UHFFFAOYSA-N 172.231 1.642 30 50 ADEA CC(=N/O)/C(C)=N/N=C(C)/C(C)=N/O 229648815 PCJWXOPHXZGOHE-HWYSSUMRSA-N 198.226 1.523 30 50 ADEA O=CCCc1ccccc1 1699889 YGCZTXZTJXYWCO-UHFFFAOYSA-N 134.178 1.818 30 50 ADEA endogenous,in-man N#Cc1cc(F)c(N)cc1F 2556403 LAPGMTOHOQPDGI-UHFFFAOYSA-N 154.119 1.419 30 50 ADEA in-vitro C#CCNC(=O)c1cccc(F)c1 12976327 ZFSJHFNFCMTXOZ-UHFFFAOYSA-N 177.178 1.189 30 50 ADEA C#Cc1cc(F)ccc1C=O 39049626 KOLCSYHIVUAGEF-UHFFFAOYSA-N 148.136 1.620 30 50 ADEA CSc1cnccc1C#N 39953812 XOXDGYKHCFLTHC-UHFFFAOYSA-N 150.206 1.675 30 50 ADEA C[C@@]12CC=CC[C@H]1O2 101043351 ZZGMKTTUPBYCBO-RNFRBKRXSA-N 110.156 1.494 30 50 ADEA O=C[C@@H]1Cc2cc(Cl)ccc2C1=O 127687304 JTZVSLMCRXHHPD-ZETCQYMHSA-N 194.617 1.894 30 50 ADEA COC(=O)[C@@]1(C)O[C@H]1c1ccccc1 147356991 CPPPKJUXIISPJL-ONGXEEELSA-N 192.214 1.690 30 50 ADEA in-vitro O=C1/C(=C\O)[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32 216394083 QTYMCERUYGIAAK-UMVYOKHGSA-N 174.199 1.615 30 50 ADEA N#Cc1cc(C(=O)O)c(F)cc1F 225254848 MIUNGSFQFCNQTC-UHFFFAOYSA-N 183.113 1.535 30 50 ADEA ON=Cc1cc(Cl)ccc1O 250741065 FXAILOLNECSGMI-UHFFFAOYSA-N 171.583 1.854 30 50 ADEA C[N+](C)(C)N=C1CCCC1 8299269 IVXVPUQJXBOJCW-UHFFFAOYSA-N 141.238 1.623 30 50 ADEA N#Cc1c[nH]c(=O)c2ccccc12 39220592 AIIWGDSPHYPAIM-UHFFFAOYSA-N 170.171 1.400 30 50 ADEA in-vitro C[C@@]12CCC[C@H]1O2 100065128 XMDQJXIEKHMDMG-PHDIDXHHSA-N 98.145 1.328 30 50 ADEA CC(N)=C1C(=O)CC(C)(C)CC1=O 100817619 JGRSKUVLWOTDOX-UHFFFAOYSA-N 181.235 1.177 30 50 ADEA C#CC1(C)CC1 113585783 DLXBUAFBLMXVMT-UHFFFAOYSA-N 80.130 1.420 30 50 ADEA C=CC[C@@]1(CO)CCCCN1 642876993 CEDMSBKBDAHRKN-VIFPVBQESA-N 155.241 1.067 30 50 ADEA C=C[C@H](C)OC(C)=O 394372 LYWCPTCPTWCZSZ-YFKPBYRVSA-N 114.144 1.124 30 50 ADEA CCCc1ncc(C#N)cn1 19093097 KDVJXXVGCAXALB-UHFFFAOYSA-N 147.181 1.301 30 50 ADEA in-vitro CS(=O)(=O)c1ccc(C#N)c(F)c1 143970412 UHNSRUQBYCAURK-UHFFFAOYSA-N 199.206 1.101 30 50 ADEA CC(=O)C1=C(C)Nc2ncnn2[C@H]1C 170618855 QWWCTDRTVYQDCX-LURJTMIESA-N 192.222 1.128 30 50 ADEA in-vitro CC#CC(=O)N1c2ccccc2C[C@@H]1C 764072282 VEBILMIPPDNCHP-JTQLQIEISA-N 199.253 1.988 30 50 ADEA CCN1C2=CC(=O)C=CC2=S=C1C 1775965279 QZMQCUMREKVAEB-UHFFFAOYSA-N 193.271 1.400 30 50 ADEA N#Cc1ccnc(Cl)c1 154100 QRXBTPFMCTXCRD-UHFFFAOYSA-N 138.557 1.607 30 50 ADEA in-vitro N#Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16123971 KCUDEOWPXBMDJE-UHFFFAOYSA-N 193.118 1.375 30 50 ADEA CCCCCC#CCO 1737432 TTWYFVOMGMBZCF-UHFFFAOYSA-N 126.199 1.562 30 50 ADEA C#CCCCC#N 2242673 JZYKFLLRVPPISG-UHFFFAOYSA-N 93.129 1.313 30 50 ADEA in-vitro N#CCc1cccc(F)c1[N+](=O)[O-] 95093360 LWLBXNKHOMUBAF-UHFFFAOYSA-N 180.138 1.800 30 50 ADEA CCn1cc([C@@H]2OCC[C@H]2C=O)cn1 307184984 RIDOSDPPBSIIHZ-WCBMZHEXSA-N 194.234 1.180 30 50 ADEA C=C1CCN(C(=O)CCC(=O)O)CC1 334147644 DYVCRBAOYQNFPQ-UHFFFAOYSA-N 197.234 1.030 30 50 ADEA N#Cc1cc2ccc(O)cc2oc1=O 58014 IJQYTHQDUDCJEQ-UHFFFAOYSA-N 187.154 1.370 30 50 ADEA biogenic,in-vitro N#C[C@H]1CNc2ccccc2O1 4272150 YSTANLOUKDVPGJ-ZETCQYMHSA-N 160.176 1.383 30 50 ADEA in-vitro N#Cc1ccc(NN)cc1Cl 61845501 NRWOMMXRCHVLFK-UHFFFAOYSA-N 167.599 1.497 30 50 ADEA in-vitro C=C(B1OC(C)(C)C(C)(C)O1)[C@H](C)O 238480215 DDOWEUHSLARCNM-QMMMGPOBSA-N 198.071 1.555 30 50 ADEA CCOC(=O)C#CC(C)(C)C 32299039 CZYRGTVHKKGDCK-UHFFFAOYSA-N 154.209 1.599 30 50 ADEA COc1cccc(C#N)c1[N+](=O)[O-] 37594066 OXWWZQUPPXKYQB-UHFFFAOYSA-N 178.147 1.475 30 50 ADEA in-vitro C#CC[C@](C)(O)c1cccnc1 235716511 FYQPOOSNURAQBR-JTQLQIEISA-N 161.204 1.312 30 50 ADEA CC(=O)C=NNc1ccccc1 254771654 PWELTGGNVDVIGR-UHFFFAOYSA-N 162.192 1.673 30 50 ADEA C=CCC[C@@H]1CO1 2015855 MUUOUUYKIVSIAR-ZCFIWIBFSA-N 98.145 1.351 30 50 ADEA N#Cc1ccc2c(c1)OC(F)(F)O2 2569257 VMJNTFXCTXAXTC-UHFFFAOYSA-N 183.113 1.880 30 50 ADEA in-vitro C#CCNC(=O)c1ccc(Cl)cc1 5112378 HVGGGWWCXFNXPI-UHFFFAOYSA-N 193.633 1.703 30 50 ADEA CC/C=C\CC=O 12153803 GXANMBISFKBPEX-ARJAWSKDSA-N 98.145 1.542 30 50 ADEA endogenous,in-man N#CCc1ccc(F)c([N+](=O)[O-])c1 85210270 FCOLUCPHJHRTLY-UHFFFAOYSA-N 180.138 1.800 30 50 ADEA O/N=C/c1cc(Cl)ccc1O 100970109 FXAILOLNECSGMI-RUDMXATFSA-N 171.583 1.854 30 50 ADEA N#CC#Cc1ccc(C=O)cc1 257355109 LYISHMGQKXLBHI-UHFFFAOYSA-N 155.156 1.374 30 50 ADEA COC(=O)c1cccc(OCC#N)c1 2525133 NDUSYQITXZHUGU-UHFFFAOYSA-N 191.186 1.376 30 50 ADEA N#Cc1ccc([N+](=O)[O-])cc1F 2525423 UXBIHGQYRYAMFN-UHFFFAOYSA-N 166.111 1.606 30 50 ADEA in-vitro Cc1ccc(/C=N/NC(N)=S)cc1 11536048 IUQXMWKEVKAVQT-IZZDOVSWSA-N 193.275 1.162 30 50 ADEA biogenic C=CCCC[C@@H](O)C=C 14616376 PCELKVAQHUEQKH-QMMMGPOBSA-N 126.199 1.890 30 50 ADEA COC(OC)c1ccc(C#N)cc1 34101689 KAIKLOZUJNGBNP-UHFFFAOYSA-N 177.203 1.850 30 50 ADEA CC[C@H]1/C(=N/N)CC[C@H]1C 43762283 DBMDHJSIHZPDHX-HWMSRQOBSA-N 140.230 1.757 30 50 ADEA N[C@]12CCc3ccccc3C1=CC(=O)C2 96027471 BNMUJVSNLIBMMZ-ZDUSSCGKSA-N 199.253 1.687 30 50 ADEA CCOC=C1C(=O)CCCC1=O 145489928 OUSVGMAPDUPZJF-UHFFFAOYSA-N 168.192 1.229 30 50 ADEA O=C[C@H]1CCN(c2ccccc2)C1 202637909 TYHMTEXVWMSVFT-JTQLQIEISA-N 175.231 1.712 30 50 ADEA C#CCOc1ccc(OC)cc1 1556223 YRHCGFRCOATEFD-UHFFFAOYSA-N 162.188 1.707 30 50 ADEA N/N=C(\S)Nc1ccccc1 16739945 KKIGUVBJOHCXSP-UHFFFAOYSA-N 167.237 1.258 30 50 ADEA in-vitro C1CC[C@H]2O[C@@H]2C1 100013741 ZWAJLVLEBYIOTI-PHDIDXHHSA-N 98.145 1.328 30 50 ADEA in-vitro COc1ccc(/C=N/O)cc1[N+](=O)[O-] 100287978 UAVHTZWATVEMSZ-WEVVVXLNSA-N 196.162 1.412 30 50 ADEA N#Cc1ccc(N)c2c1CCC2 686086630 ICRZAVZZQHSTNC-UHFFFAOYSA-N 158.204 1.629 30 50 ADEA COCCCOc1ccc(C#N)cc1 34674906 BQRPHNCVMFGSBW-UHFFFAOYSA-N 191.230 1.974 30 50 ADEA C=CCCCC[C@H](O)C(=C)C(=O)OC 43198576 HNKKEJBZCBZFPX-JTQLQIEISA-N 198.262 1.823 30 50 ADEA N#CCCCO[C@H]1CCCCO1 59555868 KCKWYRDLRJEQDV-VIFPVBQESA-N 169.224 1.833 30 50 ADEA C#CCCCCC(=O)O 2561349 OFCPMJGTZUVUSM-UHFFFAOYSA-N 126.155 1.265 30 50 ADEA in-vitro O/N=C(/Cl)c1nc2ccccc2[nH]1 13227029 CZUIOSVDBMUEKG-KPKJPENVSA-N 195.609 1.938 30 50 ADEA COc1c(O)cccc1C#N 95723815 JNATUNYPQLXCCI-UHFFFAOYSA-N 149.149 1.272 30 50 ADEA CC(C)(C)OC(=O)N[C@H]1C[C@@H](C=O)C1 100047680 KHXUZWUXKMBGES-ZKCHVHJHSA-N 199.250 1.489 30 50 ADEA C=CCOC(OCC=C)N(C)C 19911854 RXJYHAARXXWEJM-UHFFFAOYSA-N 171.240 1.237 30 50 ADEA N#CCC1CCC2(CC1)OCCO2 38416208 BLIRGGYUBXDIHJ-UHFFFAOYSA-N 181.235 1.833 30 50 ADEA in-vitro N#Cc1cc(F)c(F)cc1C#N 71791098 KNDUBEZZKOOYMJ-UHFFFAOYSA-N 164.114 1.708 30 50 ADEA in-vitro CCOC(=O)C[C@H]1CCC/C1=N/O 102318506 RWIXTKZVZZNCCU-JAGWFPCYSA-N 185.223 1.570 30 50 ADEA N#Cc1cc(F)cc(S)c1 238614335 LADBEVQAAMMPOM-UHFFFAOYSA-N 153.181 1.986 30 50 ADEA N#C[C@@H]1CCCCC1=O 4216043 RWMVCOUKVCLWIC-LURJTMIESA-N 123.155 1.269 30 50 ADEA in-vitro C[C@@]12CCC[C@@H]1O2 6266620 XMDQJXIEKHMDMG-NTSWFWBYSA-N 98.145 1.328 30 50 ADEA N#C[C@@H](Cc1ccccc1F)C(=O)O 16697643 RUWFZSIJRKSEKF-MRVPVSSYSA-N 193.177 1.593 30 50 ADEA in-vitro C#C[C@@H](C)N1C(=O)c2ccccc2C1=O 32222593 SOGVFRFVTCHCLD-MRVPVSSYSA-N 199.209 1.304 30 50 ADEA in-vitro O=C1CCCCC[C@@H]1[N+](=O)[O-] 100076306 UHRUAPNWENGYTC-LURJTMIESA-N 157.169 1.165 30 50 ADEA C[C@@H]1CCC[C@]2(C1)O[C@H]2C#N 307564518 DJYVTFKPAXBEGJ-HRDYMLBCSA-N 151.209 1.858 30 50 ADEA Cc1[nH]c2ccc(C#N)cc2c1CCN 1235020 BHBPLYYWOXKDTI-UHFFFAOYSA-N 199.257 1.849 30 50 ADEA in-vitro CN1CCc2c(sc(N)c2C#N)C1 1654180 WVPOJZUKIIRHOQ-UHFFFAOYSA-N 193.275 1.190 30 50 ADEA in-vitro OCC#Cc1cccc(F)c1 2525747 AFRFIQXWHWFEAW-UHFFFAOYSA-N 150.152 1.170 30 50 ADEA C[C@H]1C[C@@H](C)C(=O)C=C1O 95626657 SIUHPTJLGFASDY-NTSWFWBYSA-N 140.182 1.673 30 50 ADEA O=CCc1ncc(Cl)s1 144660277 BOLCZMMRKFKTSX-UHFFFAOYSA-N 161.613 1.538 30 50 ADEA CCCCOCCC#N 1692453 AWVNJBFNHGQUQU-UHFFFAOYSA-N 127.187 1.717 30 50 ADEA in-vitro C#CCOc1cccc(C=O)c1 4487618 CYAQTWGCPCRKJT-UHFFFAOYSA-N 160.172 1.511 30 50 ADEA in-vitro C/N=C(/OC)C1CC1 43761570 UCQPZCGIMQCBFY-VOTSOKGWSA-N 113.160 1.071 30 50 ADEA COC(=O)c1ccnc(C#N)c1Cl 117674237 MGZDOMRTMXPJMU-UHFFFAOYSA-N 196.593 1.393 30 50 ADEA N#Cc1ncc(F)cc1F 2510830 WLBIFECTHKFYKV-UHFFFAOYSA-N 140.092 1.231 30 50 ADEA in-vitro O=C[C@@H]1C[C@H]1c1ccccc1 5738060 TYJRXMZXDBSURR-UWVGGRQHSA-N 146.189 1.989 30 50 ADEA in-vitro COC(=O)c1ccc(C#N)cc1Cl 85225037 GLZBUNHGODEJPT-UHFFFAOYSA-N 195.605 1.998 30 50 ADEA in-vitro O/N=C/c1cn[nH]c1-c1cccs1 95221221 HMGLVUYIQYANLK-BJMVGYQFSA-N 193.231 1.946 30 50 ADEA C[Si](C)(C)C#CCCCO 169743342 LIHAMNSEAAPIRM-UHFFFAOYSA-N 156.301 1.640 30 50 ADEA in-vitro O=C(C1=CNCCC1)C(F)(F)F 1536221943 OJBRAZAWYHRBAV-UHFFFAOYSA-N 179.141 1.385 30 50 ADEA N#Cc1ccc(=N)[nH]c1C1CC1 2325895205 BDELBBPZZSZJBN-UHFFFAOYSA-N 159.192 1.243 30 50 ADEA COc1ccc(OC)c(C#N)c1 157060 HWAMEJIMXIXLIH-UHFFFAOYSA-N 163.176 1.575 30 50 ADEA in-vitro N#Cc1ccc(C(=O)NC2CC2)cc1 5893978 MQJUAUJFLSEKMP-UHFFFAOYSA-N 186.214 1.450 30 50 ADEA in-vitro O/N=C/c1cncc(F)c1 95940658 XUFPVTMDAAHZQP-YCRREMRBSA-N 140.117 1.029 30 50 ADEA O/N=C1/CCc2ccccc2N1 146168805 WTVFDLXTYIHVRE-UHFFFAOYSA-N 162.192 1.832 30 50 ADEA C[C@@H]1Cc2ccc(C#N)cc2N1 212057951 XJXHWBHPBVIKGK-SSDOTTSWSA-N 158.204 1.915 30 50 ADEA COc1ccc(C#N)c(C)c1 2580672 PXAQQUKODRZAOZ-UHFFFAOYSA-N 147.177 1.875 30 50 ADEA in-vitro N#Cc1nccs1 14982559 ZIRGWUZHKJDYKT-UHFFFAOYSA-N 110.141 1.015 30 50 ADEA in-vitro C#CCN1CCC(F)(F)CC1 306558152 JZKUJBKFVLNMRV-UHFFFAOYSA-N 159.179 1.351 30 50 ADEA C/C(=N/O)c1ccc(N)cc1 16137235 ZIBZGXFVQGQEBO-POHAHGRESA-N 150.181 1.467 30 50 ADEA C=CCNC(=O)Cc1ccc(C)cc1 33359532 CWWZPZSAMWLKQY-UHFFFAOYSA-N 189.258 1.840 30 50 ADEA CCOC(=O)[C@@H]1CC[C@@H](/C=N/O)C1 43762815 NLOILRMWHABFQF-RPUWKKFESA-N 185.223 1.426 30 50 ADEA C#Cc1ccc(C#C)c(F)c1 59129138 YIYXFCRHFWFTCK-UHFFFAOYSA-N 144.148 1.788 30 50 ADEA in-vitro N#CC[C@@H]1CCCCC1=O 62715354 NDKUZEVDMZDUGK-ZETCQYMHSA-N 137.182 1.659 30 50 ADEA in-vitro C#Cc1cccc(N)c1F 116257906 QPYLSPDWOMYSNR-UHFFFAOYSA-N 135.141 1.389 30 50 ADEA CC1(C)OB([C@H]2CCOC2)OC1(C)C 169743480 KEBDNHHRQNZXMA-QMMMGPOBSA-N 198.071 1.869 30 50 ADEA in-vitro CC(C)(C=O)[C@H]1CCCO1 606243453 LTENJJTXSIUPBX-SSDOTTSWSA-N 142.198 1.391 30 50 ADEA C[S+](C)c1ccc(O)cc1O 4255614 IXTGMCXKLQDXBE-UHFFFAOYSA-O 171.241 1.335 30 50 ADEA COc1cc(CC#N)ccc1F 14989249 IWBUXMKSIMCUIX-UHFFFAOYSA-N 165.167 1.900 30 50 ADEA in-vitro O=[N+]([O-])c1cc(/C=N/O)ccc1O 33903154 HKAOGVGRPYOBEJ-XBXARRHUSA-N 182.135 1.109 30 50 ADEA COC(=O)c1cccc(NCC#N)c1 39083583 RSPWAPRUOTWBQV-UHFFFAOYSA-N 190.202 1.409 30 50 ADEA in-vitro CC[C@@]1(C(F)(F)F)CO1 141951637 ZNNHSXCRXJEJJH-BYPYZUCNSA-N 140.104 1.728 30 50 ADEA N#CCc1ccccc1 1666748 SUSQOBVLVYHIEX-UHFFFAOYSA-N 117.151 1.753 30 50 ADEA endogenous,in-man COC(=O)c1cc(C#N)cs1 2548673 TYOWYTNOORXRSB-UHFFFAOYSA-N 167.189 1.406 30 50 ADEA in-vitro C#Cc1cccc(C(=O)OC)c1 21982560 DDXZMLZQQWVSRX-UHFFFAOYSA-N 160.172 1.455 30 50 ADEA in-vitro C=C(C)C 59940055 VQTUBCCKSQIDNK-UHFFFAOYSA-N 56.108 1.582 30 50 ADEA in-vitro N#CC[C@H]1CCCCC12OCCO2 224204513 BILBEGYQLJKWAV-SECBINFHSA-N 181.235 1.833 30 50 ADEA CC(C)C[C@]1(C)O[C@@H]1C#N 225230735 XLTWILJXXFYJSX-SFYZADRCSA-N 139.198 1.714 30 50 ADEA C=CC[N@+]1(C)C[C@H](C)/C(=N\O)C[C@H]1C 252463227 ZUWREXCVCPYHJP-SSVBUEBGSA-O 197.302 1.878 30 50 ADEA CC1(C)CC(=NO)CC(C)(C)N1 39941 FFUVOHCLAIYVTL-UHFFFAOYSA-N 170.256 1.757 30 50 ADEA in-vitro C=C(C)C#CCC 2390369 IXPWKHNDQICVPZ-UHFFFAOYSA-N 94.157 1.976 30 50 ADEA N#CCC(=O)c1cccnc1 8729871 MDNYQXMCDAKSIW-UHFFFAOYSA-N 146.149 1.178 30 50 ADEA in-vitro CCOC(=O)c1cccnc1C#N 21985503 KOAWFXMHARNHJY-UHFFFAOYSA-N 176.175 1.130 30 50 ADEA in-vitro N#Cc1cccc(CO)c1F 95917804 HZGKGFUFZFPGSI-UHFFFAOYSA-N 151.140 1.190 30 50 ADEA Cc1ccnc(Nc2cn[nH]c2)c1C#N 612070238 DRLSZQWADGBHFF-UHFFFAOYSA-N 199.217 1.728 30 50 ADEA N#Cc1cc(C(=O)O)n2c1CCCC2 725343639 BCFNCCJWZCAOED-UHFFFAOYSA-N 190.202 1.394 30 50 ADEA C=CC[C@@]1(O)CCCC[C@@H]1O 32182906 JGTTZKODGNZWHA-DTWKUNHWSA-N 156.225 1.229 30 50 ADEA C=CCC1(c2ccccc2)CNNC1 44124778 PGRWWIOALJYOKU-UHFFFAOYSA-N 188.274 1.608 30 50 ADEA COc1cc(C#N)c([N+](=O)[O-])cc1C 146995810 CXRPOPCPERTRGF-UHFFFAOYSA-N 192.174 1.784 30 50 ADEA C=CCCNC(=O)NC(C)C 169006926 IAIFEYZZOMXQKB-UHFFFAOYSA-N 156.229 1.270 30 50 ADEA C[Si](C)(C)C#Cc1ncccn1 169804578 ZMZRIHWNMOJBLC-UHFFFAOYSA-N 176.295 1.706 30 50 ADEA N#C[C@H]1O[C@]12CCc1ccccc1C2 307576459 KHAJICWVRRCICD-NEPJUHHUSA-N 185.226 1.836 30 50 ADEA C#Cc1ccccc1C=O 2526550 ZEDSAJWVTKUHHK-UHFFFAOYSA-N 130.146 1.480 30 50 ADEA in-vitro O=C1CCCC2=C1C[C@H](C(=O)O)CC2 6691797 AGYXLJXXQOPJSZ-MRVPVSSYSA-N 194.230 1.921 30 50 ADEA Cc1cccc(C#N)c1O 14488783 LTJBGZJJPIHUIB-UHFFFAOYSA-N 133.150 1.572 30 50 ADEA in-vitro C#CCNCc1ccc(C)cc1 54958181 HXBIXZMNCWBMHH-UHFFFAOYSA-N 159.232 1.718 30 50 ADEA in-vitro O=CC[C@H]1CC1(Cl)Cl 147824807 FNJZHJWCFPTAAU-BYPYZUCNSA-N 153.008 1.769 30 50 ADEA COCCCC1(C=O)CCC1 238332274 XWQLOCDIUCUWOU-UHFFFAOYSA-N 156.225 1.782 30 50 ADEA N#CCCCCCC#N 1680886 LLEVMYXEJUDBTA-UHFFFAOYSA-N 122.171 1.984 30 50 ADEA CC1=CC(=O)CCC1 3860608 IITQJMYAYSNIMI-UHFFFAOYSA-N 110.156 1.686 30 50 ADEA endogenous,in-man CC[S+](CC)CC 4773357 WCZKTXKOKMXREO-UHFFFAOYSA-N 119.253 1.664 30 50 ADEA Cc1ccccc1C(=O)C#N 100048126 WYXWANVHOUGOBI-UHFFFAOYSA-N 145.161 1.701 30 50 ADEA in-vitro O/N=C1/CCCc2ncccc21 100943011 WIFANAAJMOTDRF-LUAWRHEFSA-N 162.192 1.596 30 50 ADEA C=CCCC(=O)[C@H]1CCCN1 159690285 CZIHPUDLMCICSK-MRVPVSSYSA-N 153.225 1.274 30 50 ADEA O=C1C=C(O)[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 169619595 FJTCWKUCNYGDQY-DERVNVNRSA-N 162.188 1.449 30 50 ADEA N#Cc1cccc(F)c1F 409196 GKPHNZYMLJPYJJ-UHFFFAOYSA-N 139.104 1.836 30 50 ADEA in-vitro CC(C)(C=O)CCC#N 1653148 HKJVKIURQSVEQB-UHFFFAOYSA-N 125.171 1.515 30 50 ADEA in-vitro C=CCSC 2015871 NVLPQIPTCCLBEU-UHFFFAOYSA-N 88.175 1.535 30 50 ADEA endogenous,in-man COc1cc(F)c(F)cc1C#N 12359159 HACKETIBYOIPCJ-UHFFFAOYSA-N 169.130 1.845 30 50 ADEA in-vitro N#Cc1ccc(Br)cc1N 34027523 PWJBXJQMHYIRKI-UHFFFAOYSA-N 197.035 1.903 30 50 ADEA in-vitro CCOCCNc1ccc(C#N)nc1 131891307 OFCQABKCDAONAS-UHFFFAOYSA-N 191.234 1.402 30 50 ADEA O=CC1(Br)CCCC1 237959740 WVHFAARGBKHLQW-UHFFFAOYSA-N 177.041 1.893 30 50 ADEA N#CC1(c2ccc(O)cc2)CC1 238726185 OBQVBHSAWPVHET-UHFFFAOYSA-N 159.188 1.947 30 50 ADEA in-vitro CC(=O)c1ccc(C#N)cc1 167039 NLPHXWGWBKZSJC-UHFFFAOYSA-N 145.161 1.761 30 50 ADEA in-vitro N#Cc1c(F)cc(O)cc1F 2243358 KEIYYIGMDPTAPL-UHFFFAOYSA-N 155.103 1.542 30 50 ADEA in-vitro C[C@@H](N)c1ccc(C#N)cc1 22178565 CANLULJYEHSQFU-SSDOTTSWSA-N 146.193 1.578 30 50 ADEA in-vitro C#C/C=C/CO[C@@H]1CCCCO1 71773688 NJXUAHIAILUDOY-GFAPAMAISA-N 166.220 1.719 30 50 ADEA CCC1=C(O)C(=O)C(CC)=C(O)C1=O 100372130 OMFNTGADVAMGHG-UHFFFAOYSA-N 196.202 1.582 30 50 ADEA C=C(CCN(CC)CC)C(=O)O 113179230 JSEVCYGGSQFHNX-UHFFFAOYSA-N 171.240 1.359 30 50 ADEA CCC(O)(C#CCN1CCCC1)CC 68193 UMTZZSAHTPUJIW-UHFFFAOYSA-N 195.306 1.637 30 50 ADEA N#CCO[C@@H]1CCCCO1 91305832 YADWCNNOFHOBBG-SSDOTTSWSA-N 141.170 1.053 30 50 ADEA in-vitro CC(=NO)c1sc(C)nc1C 254622987 DIPWSCBGTZZHJI-UHFFFAOYSA-N 170.237 1.958 30 50 ADEA CC(C)(C#N)C(=O)N[C@@H]1CC[C@@H](F)C1 335793821 JTHWQQPAFVUJGL-HTQZYQBOSA-N 198.241 1.543 30 50 ADEA C#Cc1ccc([N+](=O)[O-])cc1 1433114 GAZZTEJDUGESGQ-UHFFFAOYSA-N 147.133 1.576 30 50 ADEA in-vitro C/N=C/c1ccc2c(c1)OCO2 3136926 VKOWSAAXBQIQFU-BJMVGYQFSA-N 163.176 1.464 30 50 ADEA ON=C1CCCCC1 3860302 VEZUQRBDRNJBJY-UHFFFAOYSA-N 113.160 1.781 30 50 ADEA in-vitro Cc1ccc([C@H](N)C#N)cc1 19987937 JBPGQESINKVYLD-SECBINFHSA-N 146.193 1.518 30 50 ADEA in-vitro COC[C@@H]1O[C@@H]1C#CC(C)(C)C 22015071 KLAQTVLFWNVZIT-BDAKNGLRSA-N 168.236 1.450 30 50 ADEA CC1(C=O)CCOCC1 72109426 XZWKQAMCAQYQGL-UHFFFAOYSA-N 128.171 1.002 30 50 ADEA in-vitro N#Cc1c[nH]c2c(C(=O)O)cccc12 89204110 FDASYGXNFLWEMM-UHFFFAOYSA-N 186.170 1.738 30 50 ADEA in-vitro CC(=O)/C=C(\C)N1CCCC1 100022293 CWUMGRRVCLAYKC-BQYQJAHWSA-N 153.225 1.575 30 50 ADEA CC[C@@](C)(O)C#CCN1CCCCC1 296348 HMZOQGZJOUNSBR-GFCCVEGCSA-N 195.306 1.637 30 50 ADEA COC(=O)c1ccccc1OCC#N 2078004 GMWTWTDYLCCEKF-UHFFFAOYSA-N 191.186 1.376 30 50 ADEA in-vitro N/C(Cc1cc(F)cc(F)c1)=N/O 49347709 WVORWZYZWLADGY-UHFFFAOYSA-N 186.161 1.254 30 50 ADEA N#Cc1ccc2c(c1)C(=O)CC2 2391869 UJBIKXKXAWDYIB-UHFFFAOYSA-N 157.172 1.687 30 50 ADEA in-vitro O=C[C@H]1C[C@H]2C=C[C@H]1C2 100433858 AJIBZRIAUXVGQJ-BIIVOSGPSA-N 122.167 1.398 30 50 ADEA N#CCCSCCC#N 1577135 NDVLTZFQVDXFAN-UHFFFAOYSA-N 140.211 1.547 30 50 ADEA C=C[C@H](C)C(C)(C)O 2164065 UXQHFIZCRSFVOJ-LURJTMIESA-N 114.188 1.579 30 50 ADEA C=CCOCn1nnc2ccccc21 6293478 MLSGTJAKBLKIBN-UHFFFAOYSA-N 189.218 1.591 30 50 ADEA Cc1cc(C#N)ccc1C(=O)O 36458759 NIDKGLRXRBFGEN-UHFFFAOYSA-N 161.160 1.565 30 50 ADEA in-vitro O=C(O)CC1(CS)CC1 2524900 VFAXPOVKNPTBTM-UHFFFAOYSA-N 146.211 1.171 30 50 ADEA in-vitro CC(C)COC[C@@H]1CO1 4897304 AQKDMKKMCVJJTC-SSDOTTSWSA-N 130.187 1.058 30 50 ADEA in-vitro CC1(C)OB(c2cc[nH]c2)OC1(C)C 169936316 VLOXXHSBLUSPCW-UHFFFAOYSA-N 193.055 1.314 30 50 ADEA in-vitro CC1=COC[C@H](C)C1=O 196614760 LXYQBTWDDNQNMX-LURJTMIESA-N 126.155 1.126 30 50 ADEA N#Cc1cccc(-c2cc(N)[nH]n2)c1 258019180 IBTKMBJVJHKTOG-UHFFFAOYSA-N 184.202 1.531 30 50 ADEA N#Cc1ccc2c(c1)COC2=O 337934 XEEGWTLAFIZLSF-UHFFFAOYSA-N 159.144 1.229 30 50 ADEA in-vitro C=C(C)C(=O)OCC 1608906 SUPCQIBBMFXVTL-UHFFFAOYSA-N 114.144 1.126 30 50 ADEA in-vitro,metabolite C/C=C/CC#N 2037705 UVKXJAUUKPDDNW-NSCUHMNNSA-N 81.118 1.476 30 50 ADEA Cc1cc(C)c(C#N)c(N)c1 6572172 UMSQQTROMHEPSS-UHFFFAOYSA-N 146.193 1.757 30 50 ADEA COC[C@@H]1O[C@H]1C#Cc1ccccc1 22339621 MNIABQFRGICIMG-RYUDHWBXSA-N 188.226 1.452 30 50 ADEA Cc1cnc(C#N)c([N+](=O)[O-])c1 43224387 CWYBJZBJPJILCJ-UHFFFAOYSA-N 163.136 1.170 30 50 ADEA in-vitro C#Cc1cccc(C(=O)OCC)n1 82046791 VQRWDYUSCLOARS-UHFFFAOYSA-N 175.187 1.240 30 50 ADEA C=CCCCCC(=O)O 1563484 RWNJOXUVHRXHSD-UHFFFAOYSA-N 128.171 1.817 30 50 ADEA in-vitro C=CCCCCOC(C)=O 2528274 MPLWNENKBSBMFN-UHFFFAOYSA-N 142.198 1.906 30 50 ADEA in-vitro FC(F)(F)CS 4501362 RYRLLAOLJVDVNN-UHFFFAOYSA-N 116.107 1.479 30 50 ADEA N#C[C@H](N)Cc1ccccc1 20282709 AVXNAHRDJXOJHT-SECBINFHSA-N 146.193 1.080 30 50 ADEA in-vitro CCCCCCCN1CCNCC1 22028945 GFFSNSPNXPELQE-UHFFFAOYSA-N 184.327 1.862 30 50 ADEA in-vitro OCC#Cc1cnccc1Cl 39961277 MBJUURQWRLDNBQ-UHFFFAOYSA-N 167.595 1.079 30 50 ADEA in-vitro O/N=C/c1c[nH]c2ccccc12 95917823 BWEFEUTYNRSOKX-IZZDOVSWSA-N 160.176 1.976 30 50 ADEA in-vitro C=C(C)[C@@](C)(O)C#CCN1CCCC1 68198 IPZIBRHUXWCJSF-LBPRGKRZSA-N 193.290 1.413 30 50 ADEA C=CCC(=O)OCC 1676796 BFMKFCLXZSUVPI-UHFFFAOYSA-N 114.144 1.126 30 50 ADEA in-vitro C/C=N\CC(F)(F)F 8698328 LEKJNDHIFWVREI-WAPJZHGLSA-N 125.093 1.639 30 50 ADEA N#Cc1cccc(C#N)c1N 32914685 OEVXGSUDJYKUQX-UHFFFAOYSA-N 143.149 1.012 30 50 ADEA in-vitro N#Cc1cnc2ccc(Cl)nn12 95705345 FIXCBXPQEPYTNT-UHFFFAOYSA-N 178.582 1.254 30 50 ADEA N#CC1(C2CCNCC2)CCOCC1 259560544 FEASKSSCKIGKMX-UHFFFAOYSA-N 194.278 1.306 30 50 ADEA CCOc1c(N)ccc(F)c1C#N 575582283 DJODGDWJWVAPNL-UHFFFAOYSA-N 180.182 1.678 30 50 ADEA CCCCC[C@@H]1CO1 2045801 NMOFYYYCFRVWBK-SSDOTTSWSA-N 114.188 1.966 30 50 ADEA in-vitro N#Cc1ccc2[nH]ncc2c1 14985966 YGBYVNQFNMXDJM-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro C#CCN(C)Cc1ccccc1 53084618 DPWPWRLQFGFJFI-UHFFFAOYSA-N 159.232 1.752 30 50 ADEA world N#CC(=O)Nc1ccccc1F 100852840 RZXUKVMIWQZNQP-UHFFFAOYSA-N 164.139 1.288 30 50 ADEA C=C[C@@H]1CC1(F)F 71621211 QCLGRUGHFNFAFX-SCSAIBSYSA-N 104.099 1.828 30 50 ADEA in-vitro C1=C[C@@H]2O[C@H]2CC1 100210800 ILSLNOWZSKKNJQ-WDSKDSINSA-N 96.129 1.104 30 50 ADEA C[C@@](C#N)(Cc1ccccc1)C(N)=O 390809 KYMSWABNHRDGDX-NSHDSACASA-N 188.230 1.244 30 50 ADEA c1ccc([C@H]2CO2)cc1 901249 AWMVMTVKBNGEAK-MRVPVSSYSA-N 120.151 1.758 30 50 ADEA biogenic,in-vitro CN(C)CC#C[C@@H](O)[C@H]1CC=CCC1 4844567 LQOFAMKWWQUNHA-NWDGAFQWSA-N 193.290 1.269 30 50 ADEA N#Cc1[nH]ncc1-c1ccccc1 75557631 UKUOCGFYSINYSA-UHFFFAOYSA-N 169.187 1.948 30 50 ADEA COC1CC2(CC(C=O)C2)C1 1857780695 FFOHDYCDFPHHFB-UHFFFAOYSA-N 154.209 1.391 30 50 ADEA O/N=C/c1ccc(F)cc1 153662 FSKSLWXDUJVTHE-WEVVVXLNSA-N 139.129 1.634 30 50 ADEA in-vitro C=CCOC(=O)/C(C)=C/C 1850805 ODOZNBUSHKFCSH-FNORWQNLSA-N 140.182 1.682 30 50 ADEA COC(=O)c1ccc(C#N)c(OC)c1 117012938 AXTJBDMQYMHNRW-UHFFFAOYSA-N 191.186 1.353 30 50 ADEA in-vitro CC(=O)/C(=C\N)C(=O)c1ccccc1 146777704 HUKNVGRLLVJHJC-JXMROGBWSA-N 189.214 1.301 30 50 ADEA C#Cc1cncc([C@@H]2CCCN2C)c1 3826943 NUPUDYKEEJNZRG-LBPRGKRZSA-N 186.258 1.830 30 50 ADEA in-man N#Cc1cc(O)ccc1Cl 63772427 KGPMBYRSXTTZLG-UHFFFAOYSA-N 153.568 1.917 30 50 ADEA in-vitro COc1ccc(C2=NOC(=O)C2)cc1 100137487 QTBSYAAYOGYCLP-UHFFFAOYSA-N 191.186 1.346 30 50 ADEA C[Si](C)(C)C#CC1(C(=O)O)CC1 225058596 HZGALDCSOVHAQW-UHFFFAOYSA-N 182.295 1.732 30 50 ADEA CC(=NO)c1ccc2[nH]c(=O)[nH]c2c1 254397339 DVHWMURJSSFXRW-UHFFFAOYSA-N 191.190 1.054 30 50 ADEA C[C@H]1CC[C@H]2CNC(=NCCF)N2C1 2325801336 CIXXPVRCFWDDCG-IUCAKERBSA-N 199.273 1.016 30 50 ADEA C=CC(C)C=C 2015890 IKQUUYYDRTYXAP-UHFFFAOYSA-N 82.146 1.995 30 50 ADEA CC(C)(O)C#Cc1ccc(C=O)cc1 4503342 SLKHCIZTANAAEH-UHFFFAOYSA-N 188.226 1.622 30 50 ADEA CCCC/C(=N\O)C(=O)O 4684313 YNHDBHLHJZFURN-FNORWQNLSA-N 145.158 1.091 30 50 ADEA N#C[C@H]1C(=O)Cc2ccccc21 4826460 IPDOJTSJVRBTJJ-SECBINFHSA-N 157.172 1.419 30 50 ADEA in-vitro CCOc1ncccc1C#N 12471678 NJQMOOHWTMTWLP-UHFFFAOYSA-N 148.165 1.352 30 50 ADEA in-vitro Cc1ccc(N)c2[nH]cc(C#N)c12 22006833 SHVBJIBHAKCNMY-UHFFFAOYSA-N 171.203 1.930 30 50 ADEA N#CC1(N)Cc2ccccc2C1 34423358 NLFJADHOLXACJJ-UHFFFAOYSA-N 158.204 1.006 30 50 ADEA O/N=C1\[C@H]2C=C[C@H]1[C@@H]1/C(=N/O)C=C[C@H]21 257355620 BSQWDHCYZFISEV-KQHMQURWSA-N 190.202 1.265 30 50 ADEA CC1(C)Cc2c(oc(N)c2C#N)CO1 86011 IFHUJFUEPZUXRQ-UHFFFAOYSA-N 192.218 1.585 30 50 ADEA C#Cc1ccc(F)cc1F 404197 HRUJQXRGWQWYDH-UHFFFAOYSA-N 138.116 1.946 30 50 ADEA in-vitro C#C[C@@](C)(O)CC(C)C 1075967 NECRQCBKTGZNMH-MRVPVSSYSA-N 126.199 1.417 30 50 ADEA C#C[C@](C)(O)C(C)(C)C 1679513 XXWIEGOAVMLISY-QMMMGPOBSA-N 126.199 1.417 30 50 ADEA Cc1ccc(NC(=O)/C=N/O)cc1 18254961 AEWRKRLVPROQRN-UXBLZVDNSA-N 178.191 1.394 30 50 ADEA in-vitro Cc1cc(C#N)cnc1C 39051861 WKGURDJVSXADDE-UHFFFAOYSA-N 132.166 1.570 30 50 ADEA in-vitro C[C@@H](/N=C(\O)c1ccccc1)C(=O)O 82068115 UAQVHNZEONHPQG-SSDOTTSWSA-N 193.202 1.464 30 50 ADEA biogenic,in-vivo c1coc(COC[C@@H]2CO2)c1 586612 RUGWIVARLJMKDM-MRVPVSSYSA-N 154.165 1.195 30 50 ADEA in-vitro COc1cccc([N+](=O)[O-])c1C#N 1634274 ZHJPRHIYTNVTLI-UHFFFAOYSA-N 178.147 1.475 30 50 ADEA C#CCCCCCC(=O)O 33822227 WJBHDZBQZOMDFF-UHFFFAOYSA-N 140.182 1.655 30 50 ADEA in-vitro Cc1cc(C=O)ccc1C#N 39061541 XMNVHPRNQXBJDI-UHFFFAOYSA-N 145.161 1.679 30 50 ADEA in-vitro COc1sccc1C#N 642880196 SOBALKPKWATDST-UHFFFAOYSA-N 139.179 1.628 30 50 ADEA CC1(C)CCN(CC#N)CC(C)(C)N1 1875275338 YUZCLAJJPXEDLD-UHFFFAOYSA-N 195.310 1.362 30 50 ADEA C=CCn1cc(NC(=O)C#CC)cn1 1875387807 YNQUZGAFFJKSRC-UHFFFAOYSA-N 189.218 1.031 30 50 ADEA N#Cc1cccc2c1NCC2 6756688 YABRSQUYXZGQBW-UHFFFAOYSA-N 144.177 1.526 30 50 ADEA C#C[C@](C)(O)c1ccc(F)cc1 12955529 JEHIMMYBAYPVHN-JTQLQIEISA-N 164.179 1.666 30 50 ADEA N#Cc1cc(N)cc(Cl)c1N 75555633 VXWZNVZGPHXSRL-UHFFFAOYSA-N 167.599 1.376 30 50 ADEA in-vitro CSC(C)=NO 256315739 TYEVWCPZVQACAE-UHFFFAOYSA-N 105.162 1.157 30 50 ADEA CCOC(=O)[C@@H]1C(=O)C=CC[C@H]1C 4531696 CFQIYLYEYJYZEO-APPZFPTMSA-N 182.219 1.331 30 50 ADEA in-vitro CCC/C=N/O 100006435 KGGVGTQEGGOZRN-SNAWJCMRSA-N 87.122 1.247 30 50 ADEA in-vitro CCCCO[C@H](C)OCC#N 2000357 OKBJRKOUQCYMFY-QMMMGPOBSA-N 157.213 1.689 30 50 ADEA N#CCC(=O)Nc1ccc(F)c(F)c1 6329930 NNNLNPCGSUYAKL-UHFFFAOYSA-N 196.156 1.817 30 50 ADEA in-vitro N#C[C@@H]1CCCC[C@H]1C#N 32213876 HJUWHGADIVLYKV-YUMQZZPRSA-N 134.182 1.840 30 50 ADEA in-vitro COC(=O)c1ccc(O)c(C#N)c1 36420042 AHPCEMBOTQXADD-UHFFFAOYSA-N 177.159 1.050 30 50 ADEA in-vitro N#Cc1cnn2ccc(Cl)nc12 95093487 OYGONYREIXSORZ-UHFFFAOYSA-N 178.582 1.254 30 50 ADEA in-vitro CC(=O)C#C[Si](C)(C)C 169747612 NQEZDDPEJMKMOS-UHFFFAOYSA-N 140.258 1.456 30 50 ADEA in-vitro N#Cc1cccc(N2CCC2=O)c1 216635897 SNHFRYHTLCJECZ-UHFFFAOYSA-N 172.187 1.295 30 50 ADEA ON=Cc1ccc(-n2cccn2)cc1 252390647 HKBDXDPAXSDIBA-UHFFFAOYSA-N 187.202 1.680 30 50 ADEA C=C(C)Cn1cc2c(n1)CC[C@@H](O)C2 585122952 KMFDCKKORASOMJ-SNVBAGLBSA-N 192.262 1.309 30 50 ADEA C=CCc1ccccc1OCC(=O)O 274634 REOCVFHCRZMTTR-UHFFFAOYSA-N 192.214 1.879 30 50 ADEA O/N=C/c1nc2ccccc2[nH]1 96034873 JGYPHAQVSRTBJA-WEVVVXLNSA-N 161.164 1.371 30 50 ADEA N#Cc1ccc2[nH]c(N)nc2c1 378380 PNMKRBOIMTZVLQ-UHFFFAOYSA-N 158.164 1.017 30 50 ADEA C=CCSCC 2166476 NOJXPGXFDASWEI-UHFFFAOYSA-N 102.202 1.926 30 50 ADEA C=CCN1C(=O)c2ccccc2C1=O 3898870 MHHGQWMCVNQHLG-UHFFFAOYSA-N 187.198 1.469 30 50 ADEA C#CCCCCC#N 36419578 BIGRRVLEKCQFHS-UHFFFAOYSA-N 107.156 1.704 30 50 ADEA in-vitro N#Cc1ccc2[nH]ccc(=O)c2c1 40435217 ZRQABNJYWSVSCU-UHFFFAOYSA-N 170.171 1.400 30 50 ADEA in-vitro C=C[C@@H](C)[C@H](O)C=C 44143814 YOMWMUYNRRPMGP-RNFRBKRXSA-N 112.172 1.355 30 50 ADEA CC1(C)[C@@H]2C/C(=N\O)[C@@](C)(NO)C[C@H]21 229922251 PQTBPHBYWMYLHI-BBLJDHEASA-N 198.266 1.620 30 50 ADEA C=C(C)Cn1cc2c(n1)C(=O)CCC2 585122891 GNGAZRIJDPQAGQ-UHFFFAOYSA-N 190.246 1.978 30 50 ADEA C=C[C@@H](NC(C)=O)c1cscn1 1875321826 XHLLCBYPLQJRPA-SSDOTTSWSA-N 182.248 1.506 30 50 ADEA CC(=O)C#Cc1ccccc1 1995142 UPEUQDJSUFHFQP-UHFFFAOYSA-N 144.173 1.627 30 50 ADEA in-vitro C[C@@H]1CCC[C@@H](C)N1CC#CCO 2268432 YBWMZMSJTOAEPD-GHMZBOCLSA-N 181.279 1.245 30 50 ADEA CC(=O)/C=C\c1ccco1 12370861 GBKGJMYPQZODMI-PLNGDYQASA-N 136.150 1.882 30 50 ADEA endogenous,in-man N#Cc1c[nH]c2ncccc12 14984912 MUCWDACENIACBH-UHFFFAOYSA-N 143.149 1.435 30 50 ADEA in-vitro N#Cc1cc(N)cc(C#N)c1 90413037 UBFORUHJOUPFHX-UHFFFAOYSA-N 143.149 1.012 30 50 ADEA in-vitro O=CC1C[C@H]2C[C@@H]2C1 126832826 FJCKHVMOZVPJID-BQBZGAKWSA-N 110.156 1.231 30 50 ADEA N#C[C@H]1O[C@@]12CCc1ccccc12 306151344 AUBRMGLWPVUANJ-GHMZBOCLSA-N 171.199 1.750 30 50 ADEA N#Cc1ccccc1O 388252 CHZCERSEMVWNHL-UHFFFAOYSA-N 119.123 1.264 30 50 ADEA in-vitro N#Cc1cnc2ccccn2c1=S 393523 LGZXJZJEYLSHPV-UHFFFAOYSA-N 187.227 1.935 30 50 ADEA CC(C)(C)OC(=O)NC1(C#N)CC1 39094382 RBTYXJDLTHWWTG-UHFFFAOYSA-N 182.223 1.567 30 50 ADEA in-vitro C=C(CCCCC)S(=O)(=O)O 45069353 UWRZJFLUCLQGML-UHFFFAOYSA-N 178.253 1.968 30 50 ADEA C=CC#C[C@]1(O)C[C@H](C)N[C@H](C)[C@H]1C 307268884 LUXZSJCHMZHLSG-QCNOEVLYSA-N 193.290 1.313 30 50 ADEA COc1cc(N)c(C#N)cc1OC 154785 BJAYMNUBIULRMF-UHFFFAOYSA-N 178.191 1.158 30 50 ADEA in-vitro N#CCn1cc(C=O)c2ccccc21 248326 XTRQLVIHXWZSEJ-UHFFFAOYSA-N 184.198 1.977 30 50 ADEA in-vitro O=C[C@H]1C[C@H]1c1ccccc1 2584197 TYJRXMZXDBSURR-ZJUUUORDSA-N 146.189 1.989 30 50 ADEA N#C[C@@H]1COc2ccccc2O1 4361838 DNLJHDDOVWQQEW-SSDOTTSWSA-N 161.160 1.350 30 50 ADEA in-vitro CC(C)(C)C(=O)CC=O 5114240 VLJKEQYDVMCGHW-UHFFFAOYSA-N 128.171 1.191 30 50 ADEA in-vitro C=C1CC(C(=O)OC)C1 42750802 OSWTXCSCDKIANQ-UHFFFAOYSA-N 126.155 1.126 30 50 ADEA in-vitro CC[C@]1(C(F)(F)F)CO1 141951458 ZNNHSXCRXJEJJH-SCSAIBSYSA-N 140.104 1.728 30 50 ADEA C#CCN1CCC[C@H]1c1nccs1 307614013 MNDYYQUGCSFZRC-VIFPVBQESA-N 192.287 1.913 30 50 ADEA N#Cc1cncc(Cl)c1 2524724 VHVCXRPJVSZARD-UHFFFAOYSA-N 138.557 1.607 30 50 ADEA in-vitro COc1cc(CC#N)cc(OC)c1O 2528066 UUEJSSNOWXNKAP-UHFFFAOYSA-N 193.202 1.475 30 50 ADEA in-vitro C=CCCN1CCCC1 1696265 FOUQITQNYKZCHC-UHFFFAOYSA-N 125.215 1.658 30 50 ADEA in-vitro C=CC[C@@H](C)C(=O)O 4283800 HVRZYSHVZOELOH-RXMQYKEDSA-N 114.144 1.283 30 50 ADEA endogenous,in-man C/C(=N\CCO)c1ccccc1O 4552217 HCKRCDKBTNEERR-DHZHZOJOSA-N 179.219 1.194 30 50 ADEA C=CCNc1nc(C)cc(C)n1 36644121 VBBZYTHLXKGIES-UHFFFAOYSA-N 163.224 1.691 30 50 ADEA O/N=C1/CCOc2ccc(F)cc21 41201533 OOCJVKPPHVLPIM-FLIBITNWSA-N 181.166 1.787 30 50 ADEA Fc1cccc(C[C@H]2CO2)c1 148345079 DOTDGMYFHRKGJS-VIFPVBQESA-N 152.168 1.767 30 50 ADEA C[C@H](N)Cc1ccc(C#N)cc1 199547383 PKSGLPYOQBUMQK-QMMMGPOBSA-N 160.220 1.448 30 50 ADEA Cc1nc(Cl)nc(Cl)c1C#N 1605017 YQBPLKJZELWYDH-UHFFFAOYSA-N 188.017 1.964 30 50 ADEA in-vitro COC(=O)/C=C/c1ccc(C#N)cc1 12359675 CDZMIJFSAZPYEZ-VOTSOKGWSA-N 187.198 1.744 30 50 ADEA in-vitro N#CC[C@@H](O)C(Cl)(Cl)Cl 44126116 WGKCVEVAIISCRN-GSVOUGTGSA-N 188.441 1.631 30 50 ADEA O=C1OCCN1C#Cc1ccccc1 138881633 GBUSLWYYBBBMGC-UHFFFAOYSA-N 187.198 1.448 30 50 ADEA N#C[C@]1(C(=O)O)C[C@H]2CC[C@H]1C2 252831511 YIRDUCFXOPSMIV-ACLDMZEESA-N 165.192 1.401 30 50 ADEA N#Cc1[nH]ccc2nccc1-2 253393428 PHFKHQWFNSJDPE-UHFFFAOYSA-N 143.149 1.386 30 50 ADEA C[C@H](C#N)NC(=O)[C@@H]1C[C@H]1C1CC1 306175005 MQLMVAPBFKIFNG-BWVDBABLSA-N 178.235 1.061 30 50 ADEA C=C1C(=O)OC[C@H]1c1ccccc1 3201259 SRBVGIMLMRHNHD-SNVBAGLBSA-N 174.199 1.883 30 50 ADEA CC(C)(S)CCOC=O 14589098 VTAPYUYITKYXJB-UHFFFAOYSA-N 148.227 1.258 30 50 ADEA endogenous,in-man C=C(C)[C@@H](C)C(C)=O 101013136 OMLNXIAGTIURON-ZCFIWIBFSA-N 112.172 1.788 30 50 ADEA CC(C)O[P@@](C)(=O)CC#N 196658049 BFRISHLEWPOZAF-SNVBAGLBSA-N 161.141 1.843 30 50 ADEA CC(C)C[C@@]1(C)O[C@@H]1C#N 225230699 XLTWILJXXFYJSX-HTQZYQBOSA-N 139.198 1.714 30 50 ADEA CC(=O)N=C1C=C(C)C(=O)C(C)=C1 2555412 VUPORYDINWWWKZ-UHFFFAOYSA-N 177.203 1.449 30 50 ADEA N#Cc1cccc2c1CC[C@@H]2N 44560045 ICKYBHPNMIHUPQ-JTQLQIEISA-N 158.204 1.504 30 50 ADEA in-vitro C/C(=N/O)c1ccncc1 100004195 OZJWWTXSMXGPMI-TWGQIWQCSA-N 136.154 1.280 30 50 ADEA N#CC1CC(F)C1 107258631 OIFZJLTVCXMCIE-UHFFFAOYSA-N 99.108 1.258 30 50 ADEA N#Cc1ccc([C@H](N)CF)cc1 139541975 JNAFVZMXBWYJBK-SECBINFHSA-N 164.183 1.528 30 50 ADEA C=CCCC(=O)CC(=O)OCC 1691298 BKXPKNYXXNYCBX-UHFFFAOYSA-N 170.208 1.475 30 50 ADEA in-vitro Cc1nn(CC=O)c(C)c1Cl 2537474 IQSPLNUXAFSYOZ-UHFFFAOYSA-N 172.615 1.352 30 50 ADEA N#Cc1ccc(CCC(=O)O)cc1 8231195 RHIGOXBTMPLABF-UHFFFAOYSA-N 175.187 1.575 30 50 ADEA in-vitro N#Cc1ccc(F)cn1 12359109 BHXHRMVSUUPOLX-UHFFFAOYSA-N 122.102 1.092 30 50 ADEA in-vitro N#CCC(=O)c1ccsc1 108546 IWPZODDPZNLDAM-UHFFFAOYSA-N 151.190 1.844 30 50 ADEA in-vitro COc1ccc(C#N)c([N+](=O)[O-])c1 1744435 UUYPUFCWSUBTFP-UHFFFAOYSA-N 178.147 1.475 30 50 ADEA in-vitro C#C[C@H](O)[C@H](C)CCC 12419279 WONUPNLSAKXVSN-SFYZADRCSA-N 126.199 1.417 30 50 ADEA Cc1cc(C(=O)O)ccc1C#N 38415921 LTRYUAZFLOGRLJ-UHFFFAOYSA-N 161.160 1.565 30 50 ADEA CC[C@@H]1/C(=N/N)CC[C@H]1C 43762284 DBMDHJSIHZPDHX-ZZGISZNQSA-N 140.230 1.757 30 50 ADEA C[C@@](O)(C#CC1CC1)C1CC1 64038138 TXXXQUKLWDPHIT-SNVBAGLBSA-N 150.221 1.561 30 50 ADEA C=CCNC(=O)Cc1ccc(F)cc1 70223176 SDPIRFCQZJKLDT-UHFFFAOYSA-N 193.221 1.670 30 50 ADEA O=C(O)/C=C/C(=O)c1cccs1 3091250 FTZYPJRMSXWPEO-ONEGZZNKSA-N 182.200 1.572 30 50 ADEA C[C@H]1CC(=O)[C@@](C)(CCC#N)CN1C 4020085 JLDXYVIMLUBETE-ONGXEEELSA-N 194.278 1.590 30 50 ADEA CNC(=O)O/N=C(\C)[C@@H](C)SC 5751051 SFNPDDSJBGRXLW-KCXGFMAWSA-N 190.268 1.470 30 50 ADEA in-vitro O=CC1(c2cccs2)CCOCC1 12370707 BMUZFVLYGIZNAH-UHFFFAOYSA-N 196.271 1.995 30 50 ADEA in-vitro C=C(C[C@H](O)C(C)C)[C@H](C)O 43199119 WFVBEHIZUTYQBV-IUCAKERBSA-N 158.241 1.330 30 50 ADEA CN(C)/C=C/C=C1C(=O)CCCC1=O 49563538 NTATWNGYBCNGDV-XBXARRHUSA-N 193.246 1.310 30 50 ADEA CS(=O)(=O)c1ccc(CC#N)cc1 1494944 SFWFEBXQACRQMF-UHFFFAOYSA-N 195.243 1.156 30 50 ADEA in-vitro N#Cc1ccc2c(c1)CCCN2 36182133 YPCHNZDCUARXNN-UHFFFAOYSA-N 158.204 1.916 30 50 ADEA in-vitro C#CCOc1cc(F)ccc1F 70819754 KPPSWRAYBCQEKN-UHFFFAOYSA-N 168.142 1.977 30 50 ADEA in-vitro C=C1[C@H]2C(=O)CCC[C@H]2[C@H]1OC 71786897 BPXQGLQCOIEVBN-QNSHHTMESA-N 166.220 1.557 30 50 ADEA CCC1=C(O)C(=O)[C@H](C)O1 95942586 QJYOEDXNPLUUAR-BYPYZUCNSA-N 142.154 1.154 30 50 ADEA in-vitro N#Cc1cnc(N)cc1Cl 145055591 OGAMEMYFVKKANA-UHFFFAOYSA-N 153.572 1.189 30 50 ADEA N#CC1(C[C@@H]2CO2)CC1 536948637 BUEBRHPDALUUME-ZCFIWIBFSA-N 123.155 1.079 30 50 ADEA N#C[C@H]1C[C@@H]2C=C[C@H]1C2 1678110 BMAXQTDMWYDIJX-GJMOJQLCSA-N 119.167 1.722 30 50 ADEA C=CCC1(CC=C)CCN1 13566896 KOZNKNLZYURHEC-UHFFFAOYSA-N 137.226 1.871 30 50 ADEA C=CCc1cnc2c(c1)ncn2C 38534114 HAIHJGPDLSURFH-UHFFFAOYSA-N 173.219 1.697 30 50 ADEA in-vitro N#Cc1ccc(F)c2cn[nH]c12 90563298 CALJWEONZADKAL-UHFFFAOYSA-N 161.139 1.574 30 50 ADEA in-vitro N#C[C@H]1C[C@H]2C=C[C@@H]1C2 1678109 BMAXQTDMWYDIJX-XLPZGREQSA-N 119.167 1.722 30 50 ADEA N#Cc1ccc(N)c(C#N)c1 2562574 IPMNLGOBXWTQRV-UHFFFAOYSA-N 143.149 1.012 30 50 ADEA in-vitro C[C@H]1CN(C)[C@@H](C)C/C1=N/O 4737234 ONKISBIHPDPWJL-CMQPYUFFSA-N 156.229 1.177 30 50 ADEA N#Cc1cccc(N)c1F 8700947 BFGCKEHSFRPNRZ-UHFFFAOYSA-N 136.129 1.280 30 50 ADEA in-vitro CO/C(C)=N/C1CC1 43761982 IIZHVROPBPBYNK-FNORWQNLSA-N 113.160 1.214 30 50 ADEA COC(=O)[C@H]1C(=O)C(C)=C(O)C[C@@H]1C 59471481 GFNOFMNCSZAQSM-YLWLKBPMSA-N 198.218 1.217 30 50 ADEA N#Cc1cnc2ncccc2c1 115278415 LKSJXDPHTNUEIJ-UHFFFAOYSA-N 155.160 1.501 30 50 ADEA in-vitro O/N=C/c1nccn1CC(F)(F)F 2325785096 BJBKPNCPTLFCJW-QDEBKDIKSA-N 193.128 1.254 30 50 ADEA C[C@@H]1CC[C@@H]2CNC(=NCCF)N2C1 2325801337 CIXXPVRCFWDDCG-RKDXNWHRSA-N 199.273 1.016 30 50 ADEA N#Cc1ccc2nonc2c1 161282 KTYXSXUKPAXKOW-UHFFFAOYSA-N 145.121 1.094 30 50 ADEA N#Cc1ccc2[nH]cc(C=O)c2c1 2018028 NVBCFOQYDFKXJJ-UHFFFAOYSA-N 170.171 1.852 30 50 ADEA in-vitro CCn1cccc1C#N 34100583 ZFGBIFTUNFGCQT-UHFFFAOYSA-N 120.155 1.380 30 50 ADEA in-vitro CCN(C)C1(C#N)CCCC1 64038095 WPHOLYSRPQANNY-UHFFFAOYSA-N 152.241 1.774 30 50 ADEA CC(C)(C)OC(=O)n1cc(C#N)cn1 261506781 AVNXLIUTAIDGAJ-UHFFFAOYSA-N 193.206 1.538 30 50 ADEA Cc1cccc(NC(=O)CC#N)c1 64961 OTQOVOMLCZXTDT-UHFFFAOYSA-N 174.203 1.847 30 50 ADEA in-vitro CN(C)/C=C/C(=O)c1ccco1 142361 FZMFPCLBMUFJGR-AATRIKPKSA-N 165.192 1.538 30 50 ADEA CN(C)CCCCC#N 4783822 XUNJHMIOVRBSAV-UHFFFAOYSA-N 126.203 1.242 30 50 ADEA C=C[C@H](C)[C@H](O)C=C 44143811 YOMWMUYNRRPMGP-NKWVEPMBSA-N 112.172 1.355 30 50 ADEA CC(C)=NOc1ccncc1 45068996 MVXBDENPUZPYKC-UHFFFAOYSA-N 150.181 1.856 30 50 ADEA C[C@H]1Oc2ccc(C#N)cc2NC1=O 82588164 VNZFXBSSSXXBRT-ZCFIWIBFSA-N 188.186 1.278 30 50 ADEA CCC(=O)/C=C(\C)O 100228726 VGWFDUZMKAWCNX-SNAWJCMRSA-N 114.144 1.427 30 50 ADEA CC1(C)C[C@H](C#N)CCN1 211700028 GTEKSPGKRFEHRA-SSDOTTSWSA-N 138.214 1.288 30 50 ADEA CC1(C)OCC[C@H]1CC=O 216601976 QUHWWCMGQARBIB-SSDOTTSWSA-N 142.198 1.391 30 50 ADEA CCCC[C@@H](C#N)SCC(N)=O 1875392705 PHENFSUJURWQEX-ZETCQYMHSA-N 186.280 1.287 30 50 ADEA COc1ccc(CC=O)cc1 2581183 NRIVMXXOUOBRAG-UHFFFAOYSA-N 150.177 1.437 30 50 ADEA in-vitro C=CC[C@@H]1CC=C[C@@H](C)N1 3163085 PSNCFOFVFFJWLI-RKDXNWHRSA-N 137.226 1.869 30 50 ADEA in-vitro C=CC[C@@H](O)/C=C\C 4582345 SIYWFIPUQCEZII-FXXDRWHHSA-N 112.172 1.500 30 50 ADEA N#Cc1ccc(CCCO)cc1 38220366 DLSYBKFKTWXZMU-UHFFFAOYSA-N 161.204 1.483 30 50 ADEA in-vitro COc1nccc(Cl)c1C#N 40449832 HIDUGVUFJNHNBR-UHFFFAOYSA-N 168.583 1.615 30 50 ADEA in-vitro N#C[C@H](CC(=O)O)c1ccc(F)cc1 57488729 BFFZURZUOXFHDJ-QMMMGPOBSA-N 193.177 1.908 30 50 ADEA in-vitro COc1cc2c(cc1C#N)OCO2 238396376 QHTDWXKQLLDGGY-UHFFFAOYSA-N 177.159 1.296 30 50 ADEA C=CC[C@H](C)C(=O)O 2560637 HVRZYSHVZOELOH-YFKPBYRVSA-N 114.144 1.283 30 50 ADEA endogenous,in-man O=C[C@@H]1C[C@@H]2CC[C@H]1C2 39276206 UAQYREPFSVCDHT-CSMHCCOUSA-N 124.183 1.622 30 50 ADEA N#Cc1cccc(N[C@H]2CCNC2)c1 86724794 FXQNFRQRCQUFOE-NSHDSACASA-N 187.246 1.332 30 50 ADEA N#Cc1ncc(Cl)cc1O 96028535 QALIPPDQWVRUEV-UHFFFAOYSA-N 154.556 1.312 30 50 ADEA CC(C)(C)[C@@H](O)CS 196315632 UENPGNCUIKEXAX-YFKPBYRVSA-N 134.244 1.323 30 50 ADEA COC(=O)Cc1cccc(C#N)c1 1436089 SGEWFZYSRHJDRN-UHFFFAOYSA-N 175.187 1.274 30 50 ADEA in-vitro CC(C)CCC#N 1693282 DUJMVKJJUANUMQ-UHFFFAOYSA-N 97.161 1.946 30 50 ADEA CCN(CC)CC#C[C@@](C)(O)C1CC1 22109343 VYOCJBBBCAELID-GFCCVEGCSA-N 195.306 1.493 30 50 ADEA COC(=O)C#Cc1ccc(OC)cc1 70835383 MIWQTCPRUGGBLM-UHFFFAOYSA-N 190.198 1.220 30 50 ADEA C[C@@H](/C(N)=N/O)c1ccccc1 138632385 KFRRAHGTTHZCNG-SSDOTTSWSA-N 164.208 1.537 30 50 ADEA CC(C)(C#N)c1ncccn1 259236446 PLZCBGHQYSALLP-UHFFFAOYSA-N 147.181 1.278 30 50 ADEA C=C[C@@H](C)OC(C)=O 394373 LYWCPTCPTWCZSZ-RXMQYKEDSA-N 114.144 1.124 30 50 ADEA CCC(C#N)CC 1845959 QARLTYSAFQGMMB-UHFFFAOYSA-N 97.161 1.946 30 50 ADEA N#Cc1cc([N+](=O)[O-])cnc1Cl 4218451 CSDMFMSXIUTEFJ-UHFFFAOYSA-N 183.554 1.515 30 50 ADEA in-vitro COC(=O)C#CC(C)(C)C 5350915 SULMXENENMCVFF-UHFFFAOYSA-N 140.182 1.209 30 50 ADEA c1ccc(CN2C[C@@H]3O[C@@H]3C2)cc1 26898158 SOOHWZBGWRAMJJ-PHIMTYICSA-N 175.231 1.270 30 50 ADEA in-vitro C1CC[C@@H]2O[C@H]2C1 100013743 ZWAJLVLEBYIOTI-WDSKDSINSA-N 98.145 1.328 30 50 ADEA in-vitro CC1(C)OB([C@@H]2CCOC2)OC1(C)C 169743479 KEBDNHHRQNZXMA-MRVPVSSYSA-N 198.071 1.869 30 50 ADEA in-vitro CC(C)(C#N)C(=O)N[C@@H]1CC[C@H](F)C1 335793822 JTHWQQPAFVUJGL-JGVFFNPUSA-N 198.241 1.543 30 50 ADEA C=CC[C@@H](O)C(C)(C)C 2165922 PXYGGMCZALUAQW-SSDOTTSWSA-N 128.215 1.970 30 50 ADEA N#Cc1oc2ccccc2c1N 2648380 KPLPXBCQZSGRGU-UHFFFAOYSA-N 158.160 1.887 30 50 ADEA COn1cc(CC#N)c2ccccc21 14517001 LIJIPBYXIXTNLE-UHFFFAOYSA-N 186.214 1.766 30 50 ADEA endogenous,in-man N#Cc1ccc(-c2c[nH]nc2N)cc1 95495592 ZOAZJOZWKSLYFR-UHFFFAOYSA-N 184.202 1.531 30 50 ADEA in-vitro CC1(C=O)Cc2ccccc2C1 225047906 YYEIMUXAHNWDEA-UHFFFAOYSA-N 160.216 1.990 30 50 ADEA C#CC(N)(CC)CC 2567982 WHNOKDNCUNZBLW-UHFFFAOYSA-N 111.188 1.137 30 50 ADEA in-vitro N#Cc1cc(N)ccc1N1CCCC1 19092850 FVSSHGNFKHGMDK-UHFFFAOYSA-N 187.246 1.741 30 50 ADEA in-vitro N#CCc1ccc([N+](=O)[O-])cc1F 63046428 YTILGOKQDCCMQS-UHFFFAOYSA-N 180.138 1.800 30 50 ADEA N#Cc1ccc(NC(N)=S)cc1 156319 LFMJROANUIRGBS-UHFFFAOYSA-N 177.232 1.214 30 50 ADEA in-vitro CCOC(=O)[C@@H](C#N)c1ccccc1 160666 SXIRJEDGTAKGKU-JTQLQIEISA-N 189.214 1.857 30 50 ADEA in-vitro N#CCc1ccc(O)cc1 164447 AYKYOOPFBCOXSL-UHFFFAOYSA-N 133.150 1.458 30 50 ADEA endogenous,in-man CSc1nc(C=O)ccc1C#N 166482 UBGVOMZGBKLUOU-UHFFFAOYSA-N 178.216 1.488 30 50 ADEA in-vitro N#CCCNC1CCCCC1 1769286 OLUJYRYCQHJDKJ-UHFFFAOYSA-N 152.241 1.822 30 50 ADEA in-vitro C/C(=N/O)c1ccc(O)cc1O 15045721 FQPRUMXSHZSJGM-UITAMQMPSA-N 167.164 1.296 30 50 ADEA C[C@H]1CCCN(CC#N)C1 19439150 FACOYHQFZOVUQZ-QMMMGPOBSA-N 138.214 1.242 30 50 ADEA in-vitro C#Cc1cnn(CCC)c1 62605363 IIIOFGJLACNCFE-UHFFFAOYSA-N 134.182 1.274 30 50 ADEA in-vitro N#Cc1ccc(C(F)(F)F)nc1 154407 ZBLULFJVRGVQAW-UHFFFAOYSA-N 172.109 1.972 30 50 ADEA in-vitro Cc1ccc(C#N)n1C 160266 DRXOPQFEWDRGKT-UHFFFAOYSA-N 120.155 1.205 30 50 ADEA in-vitro C=CCN(C#N)CC=C 393616 ZOSAYFDMPYAZTB-UHFFFAOYSA-N 122.171 1.141 30 50 ADEA c1ccc(OC[C@H]2CO2)cc1 1462351 FQYUMYWMJTYZTK-VIFPVBQESA-N 150.177 1.464 30 50 ADEA in-vitro Cc1n[nH]c2ncc(C#N)cc12 82405760 SEGQGMVDNLBJLF-UHFFFAOYSA-N 158.164 1.138 30 50 ADEA CCOc1ccc([N+](=O)[O-])c(C#N)c1 95496055 FKHDQGBZQJRJNV-UHFFFAOYSA-N 192.174 1.865 30 50 ADEA CC(C)(C)OC(=O)N[C@@H]1C[C@@H]1C#N 259365309 QFUOUEURKHWBNS-RNFRBKRXSA-N 182.223 1.423 30 50 ADEA C=C(C)C(=O)O[C@H](C)CC 1665011 VXTQKJXIZHSXBY-SSDOTTSWSA-N 142.198 1.904 30 50 ADEA CC1(C)C[C@H](C#N)CCO1 19093351 AEXZSVDYGIOBAK-SSDOTTSWSA-N 139.198 1.715 30 50 ADEA in-vitro C=C[C@](C)(O)CCC[C@H](C)C(=O)O 143880411 KRHSUSNBQYIYPF-WPRPVWTQSA-N 186.251 1.814 30 50 ADEA C1CCC(B2OCCNCCO2)CC1 169748108 ZEWXJJCKWJZWQY-UHFFFAOYSA-N 197.087 1.445 30 50 ADEA N#CCN(C#N)c1ccc(F)cc1 306224696 DWJHKCLPURGZRX-UHFFFAOYSA-N 175.166 1.637 30 50 ADEA C#CCC(C)C 1699367 OXRWICUICBZVAE-UHFFFAOYSA-N 82.146 1.666 30 50 ADEA in-vitro C=CCCCCCO 2559788 UFULDTPDHIRNGS-UHFFFAOYSA-N 114.188 1.725 30 50 ADEA CCNc1ccc(C#N)cc1[N+](=O)[O-] 4048183 QIOBDXXEMGRNQX-UHFFFAOYSA-N 191.190 1.898 30 50 ADEA in-vitro N#Cc1ccc(O)c(C#N)c1 39207487 QESYLFCJDFCRIT-UHFFFAOYSA-N 144.133 1.136 30 50 ADEA C#Cc1cccc2cn[nH]c12 40846358 RZRGQMHAEDLRBS-UHFFFAOYSA-N 142.161 1.544 30 50 ADEA COc1ccccc1C=NO 252364408 CBQNSTKQBGIAEL-UHFFFAOYSA-N 151.165 1.503 30 50 ADEA C=CCC[S@](C)(=N)=O 1535542714 NELNGCGSWSWGHT-MRVPVSSYSA-N 133.216 1.239 30 50 ADEA Cc1cc(C(=O)CC#N)c(C)o1 113350 BTGHXCBKXUBEIA-UHFFFAOYSA-N 163.176 1.993 30 50 ADEA in-vitro N#Cc1ccc(Cl)cc1N 395567 UZHALXIAWJOLLR-UHFFFAOYSA-N 152.584 1.794 30 50 ADEA C#CCOc1ccc(N)cc1 9239338 FPLSLCJCSKFAMA-UHFFFAOYSA-N 147.177 1.281 30 50 ADEA in-vitro C#Cc1cccnc1Cl 59438220 QDXBYAHLSUVKHT-UHFFFAOYSA-N 137.569 1.716 30 50 ADEA in-vitro C/C(=N\O)c1c(O)cccc1O 95495778 SIQUZFBZMJKFMN-WEVVVXLNSA-N 167.164 1.296 30 50 ADEA O=C1C=C2CCOC[C@@H]2CC1 196788550 VVTXBQICDZEGQP-QMMMGPOBSA-N 152.193 1.312 30 50 ADEA C=C(C)C(=O)OCC#C[Si](C)(C)C 201693015 ZFHCOMDLFYIXAG-UHFFFAOYSA-N 196.322 1.987 30 50 ADEA C#CC[C@]1(C(=O)O)CCCCO1 306305702 MDFLTXJOTRVNMR-SECBINFHSA-N 168.192 1.034 30 50 ADEA C#CC[C@H](CO)NCc1ccoc1C 585118478 QDRQSWJTNQTVMH-LLVKDONJSA-N 193.246 1.062 30 50 ADEA C=CCS(=O)(=O)Nc1ccccc1 270923 PHSJCEUNKFZBDY-UHFFFAOYSA-N 197.259 1.614 30 50 ADEA N#Cc1cc(Cl)cc(C#N)n1 390791 OQBWVPUACGCUCO-UHFFFAOYSA-N 163.567 1.478 30 50 ADEA N#Cc1ccc(Cn2ccnc2)cc1 1019761 LUSFCTSUDCCYLQ-UHFFFAOYSA-N 183.214 1.803 30 50 ADEA in-vivo COc1ccc(OCCC#N)cc1 2685696 DTAWFMRIHNITFA-UHFFFAOYSA-N 177.203 1.988 30 50 ADEA in-vitro CCOC(=O)[C@H]1C(=O)C=C(O)C[C@@H]1C 4521971 GABAYOQGPJPKDK-IMTBSYHQSA-N 198.218 1.217 30 50 ADEA C=CCN(CC=C)N=O 4783263 GRYFJBRXMFVEIL-UHFFFAOYSA-N 126.159 1.342 30 50 ADEA Cc1ccccc1NC(=O)C#N 13950916 QJPIFJBLNIIPIJ-UHFFFAOYSA-N 160.176 1.457 30 50 ADEA N#CC1(N)CCCCCC1 20282497 DLMLXRYNXPKPII-UHFFFAOYSA-N 138.214 1.562 30 50 ADEA C[C@@]1(C#N)CCC(=O)N1C1CC1 218776504 RKNCOTNZYOLTHI-VIFPVBQESA-N 164.208 1.053 30 50 ADEA C#Cc1ccc(C)cc1 2031142 KSZVOXHGCKKOLL-UHFFFAOYSA-N 116.163 1.976 30 50 ADEA in-vitro CC1(C)C=CC(=O)C1 2545326 YVFVCSCZJJGBAK-UHFFFAOYSA-N 110.156 1.542 30 50 ADEA N#CCc1nc(-c2ccccc2)n[nH]1 4343290 DDXUUSTVPHVENY-UHFFFAOYSA-N 184.202 1.538 30 50 ADEA in-vitro N#CCc1ccnc(Cl)c1 35569986 JJUUSSZGXKUHJW-UHFFFAOYSA-N 152.584 1.801 30 50 ADEA in-vitro C=C(C[C@H](O)C(C)C)[C@H](C)CO 38949621 RIGJQFNHPBZSPU-ZJUUUORDSA-N 172.268 1.578 30 50 ADEA CN(C)/C=C1\CCCCCC1=O 39213277 QEFBVPUSEYVJMG-CMDGGOBGSA-N 167.252 1.965 30 50 ADEA CN1[C@H]2CC[C@H]1CC(=NO)C2 100003783 QOAKBKOUXFNSEM-YUMQZZPRSA-N 154.213 1.073 30 50 ADEA biogenic,in-vitro C1=C[C@H]2O[C@H]2CCC1 113000022 AICQGEJAVPVHGQ-RQJHMYQMSA-N 110.156 1.494 30 50 ADEA C[C@@H](O)C#Cc1ccccc1 2508065 JYOZFNMFSVAZAW-SECBINFHSA-N 146.189 1.419 30 50 ADEA COc1ccc([N+](=O)[O-])c(CC#N)n1 14985948 KOOPAOCWSWOMQI-UHFFFAOYSA-N 193.162 1.064 30 50 ADEA in-vitro C#CCC[C@H]1CCC(=O)C1 45072100 AWZPTHVNWSJZDO-QMMMGPOBSA-N 136.194 1.769 30 50 ADEA C[C@H]1C[C@@H](C#N)C[C@@H](C)O1 250887687 AQIPGWQPFWJPAO-JIGDXULJSA-N 139.198 1.714 30 50 ADEA C=CCC(O)(CC=C)[C@@H](N)C(C)C 173957 GFFSZZBAUXRZQZ-JTQLQIEISA-N 183.295 1.853 30 50 ADEA in-vitro CCC[C@@H]1CO1 967429 SYURNNNQIFDVCA-RXMQYKEDSA-N 86.134 1.185 30 50 ADEA in-vitro CC#C[C@](C)(O)CCCC 2390314 HWVNLGPDLREHJB-VIFPVBQESA-N 140.226 1.951 30 50 ADEA C=C(C)C(C)(C)C(=O)O 38233842 SZVHSAUMBGHOSC-UHFFFAOYSA-N 128.171 1.673 30 50 ADEA Cc1cc(C#N)c(C)n1C 39078129 AKQHYJBBIMGELE-UHFFFAOYSA-N 134.182 1.514 30 50 ADEA in-vitro C=CC(=O)NCc1ccc(C#N)s1 1875366581 ABJVQWQTYGCMAM-UHFFFAOYSA-N 192.243 1.422 30 50 ADEA C=CCC1(C)C(=O)CCC1=O 409217 MCOMBKZMVPQQKK-UHFFFAOYSA-N 152.193 1.501 30 50 ADEA in-vitro N#CCc1ccco1 33487043 XAQZDZHAWDJHJF-UHFFFAOYSA-N 107.112 1.346 30 50 ADEA C=CC[C@@H](F)C(C)=O 34087493 LXAJQPAQDINXTH-ZCFIWIBFSA-N 116.135 1.490 30 50 ADEA CC[C@@H](N)c1cccc(C#N)c1 39952144 ZZYQHXDJIYSGKO-SNVBAGLBSA-N 160.220 1.968 30 50 ADEA C=C(CN)COCc1ccccc1 138842515 OEZNNKUECWEYID-UHFFFAOYSA-N 177.247 1.718 30 50 ADEA N#Cc1ccc(OC[C@H]2CO2)cc1 170083 WREXVDPOLDOXJL-JTQLQIEISA-N 175.187 1.336 30 50 ADEA in-vitro CCCC#N 1586661 KVNRLNFWIYMESJ-UHFFFAOYSA-N 69.107 1.310 30 50 ADEA in-vitro N#Cc1ccc(O)c(F)c1 2558778 DPSSSDFTLVUJDH-UHFFFAOYSA-N 137.113 1.403 30 50 ADEA in-vitro CC(C)(O)C#CBr 3091474 PCIPCEOKFBAUNM-UHFFFAOYSA-N 163.014 1.113 30 50 ADEA Cc1cnc(NC(=O)C(C)(C)C#N)o1 335787113 FIKXCFJECCPQRI-UHFFFAOYSA-N 193.206 1.471 30 50 ADEA C[C@]1(C#CC(=O)O)CC1(Cl)Cl 77086 UTBZSIVDVZZJAF-LURJTMIESA-N 193.029 1.658 30 50 ADEA CC(=O)c1c(C)oc(N)c1C#N 4200348 GQPUBWAPTSHCLQ-UHFFFAOYSA-N 164.164 1.245 30 50 ADEA in-vitro CCOC(=O)CCCC#N 14649258 GHXXCVVSJXZBPO-UHFFFAOYSA-N 141.170 1.243 30 50 ADEA in-vitro CCOC(=O)Cc1ccccc1C#N 19872652 GEZPMJQZYHFPFE-UHFFFAOYSA-N 189.214 1.664 30 50 ADEA in-vitro C=CCN/C(C)=C\C(=O)OCC 25624252 IQZALFRAOCQPQL-FPLPWBNLSA-N 169.224 1.229 30 50 ADEA Cn1ncc2ccc(C#N)cc21 36533285 WMKXQAVXMOAOAG-UHFFFAOYSA-N 157.176 1.445 30 50 ADEA in-vitro O=CC(C=O)c1ccc(Cl)cc1 100000506 BNSJYXRISGHNPY-UHFFFAOYSA-N 182.606 1.821 30 50 ADEA in-vitro C=C1CN(c2ccccc2)C1=O 139137983 VJCLLNXQSYQNOV-UHFFFAOYSA-N 159.188 1.589 30 50 ADEA in-vitro C#C[C@@H]1CCCC(=O)C1 196353431 MXEXGWVDPLEEMV-SSDOTTSWSA-N 122.167 1.379 30 50 ADEA in-vitro Cc1cc(C#N)cc(C)c1N 1717250 HRWCKMHTQMYUSL-UHFFFAOYSA-N 146.193 1.757 30 50 ADEA COC[C@@H]1O[C@@H]1C#Cc1ccccc1 22339611 MNIABQFRGICIMG-NEPJUHHUSA-N 188.226 1.452 30 50 ADEA COc1cc(F)cc(F)c1C#N 96028672 MHCGJOLEGDCKQA-UHFFFAOYSA-N 169.130 1.845 30 50 ADEA in-vitro C=CCN(C)CC=C 1841242 WGESLFUSXZBFQF-UHFFFAOYSA-N 111.188 1.290 30 50 ADEA N/C(=N\O)c1cc2ccccc2o1 4154798 JOYCUYGTHHIMSZ-UHFFFAOYSA-N 176.175 1.527 30 50 ADEA N#Cc1c2c(c[nH]c1=O)CCCC2 27109620 IGNWFQOCRCXUJK-UHFFFAOYSA-N 174.203 1.125 30 50 ADEA in-vitro Cc1cnc2ccc(C#N)cn12 36291653 RUYONWCMYWIAIZ-UHFFFAOYSA-N 157.176 1.514 30 50 ADEA in-vitro CC(=NO)c1ccc(NC(N)=O)cc1 254594471 SNNLVQCUGUDPIN-UHFFFAOYSA-N 193.206 1.375 30 50 ADEA Cn1c(=O)cc(C#N)c2ccccc21 36378509 TWZZVKCOABHZHX-UHFFFAOYSA-N 184.198 1.410 30 50 ADEA in-vitro CC1(C#N)CN(C(=O)OC(C)(C)C)C1 79016922 KRXUECUCCJEQAJ-UHFFFAOYSA-N 196.250 1.767 30 50 ADEA in-vitro N#Cc1cncnc1C(F)(F)F 83272038 LNBMWLBOFNHPJJ-UHFFFAOYSA-N 173.097 1.367 30 50 ADEA in-vitro C#CCOC(C)C 95631255 ILSBQHAPINGYIJ-UHFFFAOYSA-N 98.145 1.045 30 50 ADEA N#Cc1cc(C=O)ccc1[N+](=O)[O-] 138013284 PAFVJMRUNSXWEM-UHFFFAOYSA-N 176.131 1.279 30 50 ADEA N#Cc1ccc(OC(F)(F)F)cn1 144625230 DTRQAIRWABWMJN-UHFFFAOYSA-N 188.108 1.852 30 50 ADEA C#CCCCCNC(=O)C=C 221483253 XQTKGLXEXUOUKE-UHFFFAOYSA-N 151.209 1.092 30 50 ADEA N#Cc1nc(C(F)(F)F)ccc1O 238713407 QSJNPLKRDNYVKW-UHFFFAOYSA-N 188.108 1.678 30 50 ADEA ON=C1CCSCC1 158455 XWSBAVVPGULZOY-UHFFFAOYSA-N 131.200 1.344 30 50 ADEA in-vitro N#CCC(=O)c1cccc([N+](=O)[O-])c1 2539749 OTZUXMACTFIJAZ-UHFFFAOYSA-N 190.158 1.691 30 50 ADEA in-vitro N/C(=N/O)c1c[nH]c2ccccc12 12336433 GLODAUYNZPGORS-UHFFFAOYSA-N 175.191 1.262 30 50 ADEA in-vitro COC(=O)[C@@H]1C(C)=CC(=O)C[C@@H]1C 38292809 PFJHRKIZEPYPOQ-IONNQARKSA-N 182.219 1.331 30 50 ADEA in-vitro O=C1C=CC=CC=CC1 71785450 QWBUUIDRSBTANT-UHFFFAOYSA-N 120.151 1.628 30 50 ADEA CC1(C#N)CCOCC1 83119825 OIHJPJRYKCFRAL-UHFFFAOYSA-N 125.171 1.327 30 50 ADEA in-vitro N#Cc1c(F)cc(N)cc1Cl 117177437 QFGUYMHEJVAZEZ-UHFFFAOYSA-N 170.574 1.933 30 50 ADEA C[S@@](=O)c1ccc(C#N)cc1 138790724 ZKFYBOCMRDEHJS-NSHDSACASA-N 165.217 1.296 30 50 ADEA CC(C)(C)OC(=O)N1CC[C@@H]1C#N 147883830 WUFVFANOTQZHBP-SSDOTTSWSA-N 182.223 1.519 30 50 ADEA CC#CCn1cc(F)ccc1=O 306284060 JDVAXZUMQUQPGM-UHFFFAOYSA-N 165.167 1.011 30 50 ADEA C#Cc1cccc(NC(C)=O)c1 76298 KPCKMWGCLHYFCN-UHFFFAOYSA-N 159.188 1.626 30 50 ADEA in-vitro N#CCCOc1ccccc1 1700385 IXAUFLAHUXISCH-UHFFFAOYSA-N 147.177 1.979 30 50 ADEA in-vitro O=C[C@@H]1C[C@@H]1c1ccccc1 5738260 TYJRXMZXDBSURR-VHSXEESVSA-N 146.189 1.989 30 50 ADEA CN(C)C(=O)c1ccc(C#N)cc1 8754403 CPSNYKXHMCDALW-UHFFFAOYSA-N 174.203 1.260 30 50 ADEA in-vitro C[C@H](C#N)OC(=O)c1ccccc1 16955129 BZGABXLMIUKVPA-MRVPVSSYSA-N 175.187 1.755 30 50 ADEA in-vitro C[C@@H](O)c1ccccc1C#N 39069729 QUUYOBOUUVMQCH-SSDOTTSWSA-N 147.177 1.612 30 50 ADEA c1ccc(CN2CC[C@H]3O[C@H]3C2)cc1 203450340 JFKIYXNTBUQZJM-NEPJUHHUSA-N 189.258 1.660 30 50 ADEA O=C[C@@H]1C(=O)C[C@H]2CC[C@H]1C2 725344364 UWABUSVSAKBTMS-FXQIFTODSA-N 152.193 1.191 30 50 ADEA C=CC1CC(N[C@@H](C)C(=O)N(C)C)C1 1776005367 DRHDBERRFXMPLC-IDKOKCKLSA-N 196.294 1.017 30 50 ADEA Cc1c(C#N)c(=O)oc2ccccc12 50481 FFBLBFMTKGSSPY-UHFFFAOYSA-N 185.182 1.973 30 50 ADEA in-vitro CC(=O)Nc1ccc(CC#N)cc1 133619 SPAOQNOLRMENDZ-UHFFFAOYSA-N 174.203 1.711 30 50 ADEA in-vitro C=CCC[C@H](C(C)=O)C(=O)OCC 3075332 XVQKIDSYDDJIQU-SECBINFHSA-N 184.235 1.721 30 50 ADEA C=C(C[C@H](O)C(C)C)[C@@H](C)CO 43199114 RIGJQFNHPBZSPU-UWVGGRQHSA-N 172.268 1.578 30 50 ADEA C=C[C@@](C)(O)CCC[C@H](C)C(=O)O 143880781 KRHSUSNBQYIYPF-WCBMZHEXSA-N 186.251 1.814 30 50 ADEA N#Cc1ccc(N)cc1Cl 155248 ZFBKYGFPUCUYIF-UHFFFAOYSA-N 152.584 1.794 30 50 ADEA C=CC(C)C 2012842 YHQXBTXEYZIYOV-UHFFFAOYSA-N 70.135 1.828 30 50 ADEA in-vitro C=C(C)CNCC 2539392 AXTLFVLHXSDZOW-UHFFFAOYSA-N 99.177 1.172 30 50 ADEA CCC#CC[C@H](C)O 5227387 CXVIEBMEWKSONY-ZETCQYMHSA-N 112.172 1.171 30 50 ADEA in-vitro CN/N=C1\CC(=O)c2ccccc21 5668632 NRDYZLSIZYUHNH-FMIVXFBMSA-N 174.203 1.197 30 50 ADEA CC(C)(O)C#C[Si](C)(C)C 169747793 UXOWFNWZWBCLDN-UHFFFAOYSA-N 156.301 1.638 30 50 ADEA in-vitro N#C[C@@H]1NCCOc2ccccc21 218775264 GRIGDJOODLGTIS-VIFPVBQESA-N 174.203 1.233 30 50 ADEA Cc1ccnc(/N=C/N(C)C)c1C#N 602993623 AGVKENADJOFRKW-NTUHNPAUSA-N 188.234 1.483 30 50 ADEA c1ccc([C@@H]2CO2)cc1 901251 AWMVMTVKBNGEAK-QMMMGPOBSA-N 120.151 1.758 30 50 ADEA biogenic,in-vivo C=C[C@H](O)CCC 1575584 BVOSSZSHBZQJOI-LURJTMIESA-N 100.161 1.333 30 50 ADEA endogenous,in-man N#Cc1ccc([N+](=O)[O-])cc1N 2529162 WLKYODIBWNIWDK-UHFFFAOYSA-N 163.136 1.049 30 50 ADEA in-vitro C/C(=N\O)c1ccccn1 100015747 XEZORVGMRQRIMY-RMKNXTFCSA-N 136.154 1.280 30 50 ADEA C#CCNc1nc(Cl)ncc1F 145375871 ZSMDMXGZKLLHGL-UHFFFAOYSA-N 185.589 1.314 30 50 ADEA N#C[C@@H]1C[C@H]2C=C[C@@H]1C2 1702543 BMAXQTDMWYDIJX-RNJXMRFFSA-N 119.167 1.722 30 50 ADEA CC1=C2CC[C@H](O)[C@@]2(C)CCC1=O 34622126 WNSQFNUOPLRWNQ-QWRGUYRKSA-N 180.247 1.827 30 50 ADEA N#Cc1nc2ccccc2o1 38301449 WELHBLLMEXKKEH-UHFFFAOYSA-N 144.133 1.699 30 50 ADEA in-vitro N#Cc1ccc(F)cc1C=O 66325508 AEQJKMYNEQTXMS-UHFFFAOYSA-N 149.124 1.510 30 50 ADEA in-vitro C#CC[C@H](O)C(Cl)(Cl)Cl 71773073 YIAXMOWTDZGCTK-BYPYZUCNSA-N 187.453 1.741 30 50 ADEA CC1=CC[C@H]2C(=O)C=CC(=O)[C@@H]2C1 100244313 NHJJSOMKTLLJIX-RKDXNWHRSA-N 176.215 1.667 30 50 ADEA O/N=C1/CC[C@H]2C[C@H]1CC/C2=N\O 102310657 WFJAJTJCXAZKKE-NQOWEUGMSA-N 182.223 1.857 30 50 ADEA CC(C)(C)OC(=O)N1CC(=NO)C1 238140256 PBTUKYCJLBCNFP-UHFFFAOYSA-N 186.211 1.067 30 50 ADEA COc1cc(C#N)c([N+](=O)[O-])cc1F 536948724 PBNOIPMUEJPJGQ-UHFFFAOYSA-N 196.137 1.614 30 50 ADEA CC(C)(C)OC(=O)N1CC[C@@H](C=O)C1 1436152 DWLADVOODHZCFV-MRVPVSSYSA-N 199.250 1.442 30 50 ADEA in-vitro C=CCNCc1ccco1 6855948 MTYBVTYEWJBZQI-UHFFFAOYSA-N 137.182 1.555 30 50 ADEA in-vitro N#Cc1nc(Br)cs1 44116786 WFYKPCQOWNXQCK-UHFFFAOYSA-N 189.037 1.777 30 50 ADEA in-vitro C#CCC1(C=O)CCOCC1 238704462 ASWCCRSMWVJTMT-UHFFFAOYSA-N 152.193 1.005 30 50 ADEA N#CCc1ncccc1Br 32302793 TYSWNHWAGMAOJF-UHFFFAOYSA-N 197.035 1.910 30 50 ADEA in-vitro N#CCc1cncc(Cl)n1 75540612 LGKGXAIUFDRFQA-UHFFFAOYSA-N 153.572 1.196 30 50 ADEA in-vitro C#Cc1ccccc1S(C)(=O)=O 95630898 WMGPXZHQPZJXOZ-UHFFFAOYSA-N 180.228 1.071 30 50 ADEA C=C(CO)C[Si](C)(C)C 169838003 BWNLJXBYSUHUET-UHFFFAOYSA-N 144.290 1.873 30 50 ADEA CC1(C)OB(C2(N)CCC2)OC1(C)C 642882423 YWEOQJWMDHWQPA-UHFFFAOYSA-N 197.087 1.499 30 50 ADEA C=CC(=O)N[C@H](C#N)c1ccsc1 1875303443 XXAOJTNLYFYCSO-MRVPVSSYSA-N 192.243 1.615 30 50 ADEA N#CCCC(F)(F)F 2578109 LDONGICLORXRIB-UHFFFAOYSA-N 123.077 1.852 30 50 ADEA in-vitro C[C@]12CC=CC[C@@H]1C(=O)C=C(O)C2=O 3132169 WHKVSXHSMLCVHY-HQJQHLMTSA-N 192.214 1.553 30 50 ADEA N#CCCCCS 43199400 PABCJNLBWRWMLO-UHFFFAOYSA-N 115.201 1.610 30 50 ADEA CC(=O)CC(=O)c1ccc(C#N)cc1 101835529 XPPYFHIHQNTNHM-UHFFFAOYSA-N 187.198 1.720 30 50 ADEA in-vitro Cc1ncccc1C#N 7277618 UBKKNWJGYLSDSJ-UHFFFAOYSA-N 118.139 1.262 30 50 ADEA in-vitro C[C@@H]1CCCC[C@@]1(C)NC(=O)CC#N 306426096 JUQFDBOKRWIYEV-MWLCHTKSSA-N 194.278 1.985 30 50 ADEA COC(=O)COc1ccccc1C#N 1384390 WBGOKMZCLMNFQO-UHFFFAOYSA-N 191.186 1.110 30 50 ADEA CS[C@H](C)CC=O 1850595 NCBDFIPMWRKPDU-RXMQYKEDSA-N 118.201 1.327 30 50 ADEA endogenous,in-man c1cc2ccc(OC[C@@H]3CO3)cc2[nH]1 146879896 FNAUUGIPMZMODT-SNVBAGLBSA-N 189.214 1.946 30 50 ADEA C[C@H]1CCC(=O)C[C@@H]1N(C)CCC#N 725360180 IIVAROSWETVTCT-ONGXEEELSA-N 194.278 1.590 30 50 ADEA COC12CCC(C=O)(CC1)C2 1772717096 WLGDJQCHBCNHTP-UHFFFAOYSA-N 154.209 1.535 30 50 ADEA O=C(NO)C12CCCC(CCC1)C2 136260 SYGQFNJAPFGWCF-UHFFFAOYSA-N 183.251 1.852 30 50 ADEA C[C@H]1CC(=O)[C@](C)(CCC#N)CN1C 22780650 JLDXYVIMLUBETE-GXSJLCMTSA-N 194.278 1.590 30 50 ADEA C=C[C@H](O)CC(C)C 33823240 AZAKXXGZWJWZLN-ZETCQYMHSA-N 114.188 1.579 30 50 ADEA in-vitro N#Cc1cccc(-c2ccc[nH]2)n1 170622906 PBUHHPOPTVGGMY-UHFFFAOYSA-N 169.187 1.948 30 50 ADEA CCOC(=O)[C@]1(C)C=CC(O)=CC1=O 401634 QVDTYXCLXITUJA-SNVBAGLBSA-N 196.202 1.137 30 50 ADEA CCCC(CCC)C(=O)NO 5298743 ROJGIRXXBBBMPL-UHFFFAOYSA-N 159.229 1.708 30 50 ADEA CN1CCC(CC#N)CC1 39078436 DMJIGGBWHGOSQX-UHFFFAOYSA-N 138.214 1.242 30 50 ADEA C=C[C@H]1CCCN(C)C1 72231518 HAEXMTHECJCALW-QMMMGPOBSA-N 125.215 1.514 30 50 ADEA N#Cc1cc(Cl)c(N)cc1F 261164299 XAUGAORSTZPARZ-UHFFFAOYSA-N 170.574 1.933 30 50 ADEA in-vitro C=CC(C)(C)Nc1ccc(C#N)nn1 897532697 AHZSNHHHAOZSGF-UHFFFAOYSA-N 188.234 1.725 30 50 ADEA C=C1C[C@@H]2CCC[C@H](C1)N2 1775955219 HXMDHSGBGYCJAZ-DTORHVGOSA-N 137.226 1.847 30 50 ADEA COC1=CC(=O)C(=O)C=C1C(C)(C)C 1610132 CWFFIAHHCALISQ-UHFFFAOYSA-N 194.230 1.641 30 50 ADEA C=C(C)C[C@H](O)C(=C)C 2165852 QQMFDURNWCUKNS-QMMMGPOBSA-N 126.199 1.890 30 50 ADEA N#C[C@H]1CC=CCC1 4787443 GYBNBQFUPDFFQX-ZETCQYMHSA-N 107.156 1.866 30 50 ADEA in-vitro C#C[C@@](C)(O)c1ccc(F)cc1 12955526 JEHIMMYBAYPVHN-SNVBAGLBSA-N 164.179 1.666 30 50 ADEA COC[C@@H]1O[C@H]1C#CC(C)(C)C 22015083 KLAQTVLFWNVZIT-IUCAKERBSA-N 168.236 1.450 30 50 ADEA CN1[C@@H]2CCC[C@@H]1CC(=NO)C2 100068158 PUMZOLVVVUXXHJ-RKDXNWHRSA-N 168.240 1.463 30 50 ADEA C=C1CC2(CCNCC2)O[C@@H]1C 136944772 QFZKDACYZKXKIA-SECBINFHSA-N 167.252 1.474 30 50 ADEA CC1(C)OB(CCO)OC1(C)C 675050711 POYPJPARBFRYSK-UHFFFAOYSA-N 172.033 1.071 30 50 ADEA CC(C)N(CC#N)C(C)C 19735135 KRHUHTLKXFFVGB-UHFFFAOYSA-N 140.230 1.629 30 50 ADEA in-vitro C#Cc1ccccc1C(C)=O 32157750 YQXSJPABBZMARN-UHFFFAOYSA-N 144.173 1.871 30 50 ADEA in-vitro O=C[C@H]1CCOC2(CCC2)C1 86909497 WYLCESJBSCIHOZ-QMMMGPOBSA-N 154.209 1.535 30 50 ADEA N#C[C@@H]1CCCC1(F)F 257836391 MERZARVQFKCCRX-YFKPBYRVSA-N 131.125 1.945 30 50 ADEA N#CCc1ccccn1 164491 UKVQBONVSSLJBB-UHFFFAOYSA-N 118.139 1.148 30 50 ADEA O=CCc1c(F)cccc1F 43502232 DOFKLYVOJZKVQU-UHFFFAOYSA-N 156.131 1.706 30 50 ADEA C1[C@@H]2[C@H]3[C@H]4[C@H]1[C@@H]1C[C@H]4[C@H]([C@@H]21)[C@@]31CO1 238856488 VZMFKLLYFNWTGE-PQTKZKEUSA-N 174.243 1.533 30 50 ADEA in-vitro C[n+]1ccc(C#N)c2ccccc21 405024 BDKBQZVEUSUFHT-UHFFFAOYSA-N 169.207 1.536 30 50 ADEA C=C[C@@H](C)C(C)(C)O 1592395 UXQHFIZCRSFVOJ-ZCFIWIBFSA-N 114.188 1.579 30 50 ADEA C=CCCC#N 2034589 CFEYBLWMNFZOPB-UHFFFAOYSA-N 81.118 1.476 30 50 ADEA N#Cc1ccc2nccn2c1 3880849 LRJOKNYELSECDZ-UHFFFAOYSA-N 143.149 1.206 30 50 ADEA C=CCNCC(=C)Br 21953591 KJFUXLJZGWITEH-UHFFFAOYSA-N 176.057 1.671 30 50 ADEA N#Cc1ccc2c(c1)OCCC2=O 91305614 XLPCNXPFUOBSES-UHFFFAOYSA-N 173.171 1.523 30 50 ADEA in-vitro O=C(/C=N/O)Nc1ccccc1Cl 95920159 VFTUFVGOXLZZPW-BJMVGYQFSA-N 198.609 1.739 30 50 ADEA in-vitro COc1ccccc1[C@@H](O)CC#N 501203 CIDAGKOSEVZIMA-VIFPVBQESA-N 177.203 1.642 30 50 ADEA N#CCOCCc1ccccc1 3123868 UHWSKAOKIQUUAX-UHFFFAOYSA-N 161.204 1.769 30 50 ADEA C#Cc1ccccc1O 5112454 KTLQDZRFPKXZSB-UHFFFAOYSA-N 118.135 1.374 30 50 ADEA in-vitro CCC[C@](C)(N)C#N 19281937 GAVGQLYTJJGLTH-LURJTMIESA-N 112.176 1.027 30 50 ADEA C=CCc1cc(C(N)=O)ccc1OC 24613798 JEKWYQLSYUQOJV-UHFFFAOYSA-N 191.230 1.523 30 50 ADEA CC(C)n1cccc1C#N 34100584 KNUDXOAAJPLEGC-UHFFFAOYSA-N 134.182 1.941 30 50 ADEA in-vitro CC#CC(=O)N1c2ccccc2C[C@H]1C 764072283 VEBILMIPPDNCHP-SNVBAGLBSA-N 199.253 1.988 30 50 ADEA N#CCc1ccccc1N 389700 LMDPYYUISNUGGT-UHFFFAOYSA-N 132.166 1.335 30 50 ADEA in-vitro OC1(C[C@@H]2CO2)CCCC1 144260036 QEUWFBDCPGCTJZ-SSDOTTSWSA-N 142.198 1.080 30 50 ADEA COC1=CC(=O)CCC1 5701053 JFTPIEHHCQPVCS-UHFFFAOYSA-N 126.155 1.270 30 50 ADEA in-vitro Cc1cc(C#N)c(F)cc1N 34330911 STKTWKBZHAFRNZ-UHFFFAOYSA-N 150.156 1.588 30 50 ADEA C=CCCC[C@@H](O)C(=C)C(=O)OC 43198568 RQGCWAMIBNPZPV-SECBINFHSA-N 184.235 1.433 30 50 ADEA COc1ccc(C=NO)cc1O 252364628 OFECAPSGCJMTFT-UHFFFAOYSA-N 167.164 1.209 30 50 ADEA CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H](C=O)C[C@H]21 257119030 UOGMZEGKCNHMBF-HDYISPSHSA-N 194.274 1.883 30 50 ADEA C[C@@]12CCC(=O)C=C1CCC2=O 162728 FNYAZSZTENLTRT-SNVBAGLBSA-N 164.204 1.645 30 50 ADEA in-vitro N#CCCCCCN 1555568 KBMSFJFLSXLIDJ-UHFFFAOYSA-N 112.176 1.029 30 50 ADEA in-vitro C=CCCCC(=O)O 2039425 XUDOZULIAWNMIU-UHFFFAOYSA-N 114.144 1.427 30 50 ADEA in-vitro CC(=O)OC/C=C(\C)CCC=O 4570172 RGAIVGKJOJFCTG-VMPITWQZSA-N 170.208 1.475 30 50 ADEA N#C[C@H](CC(=O)O)c1ccccc1 5901573 GMPNSKPTQXVWAF-VIFPVBQESA-N 175.187 1.768 30 50 ADEA in-vitro N#Cc1c(F)cc(C=O)cc1F 21982565 TUOLCSUKMUVDOE-UHFFFAOYSA-N 167.114 1.649 30 50 ADEA in-vitro COc1nccc(C)c1C#N 35567244 GSKLJHRMCCVPSB-UHFFFAOYSA-N 148.165 1.270 30 50 ADEA in-vitro C=C[C@](C)(O)C(C)C 38613871 PGFSFOKKOCLHFQ-ZETCQYMHSA-N 114.188 1.579 30 50 ADEA N#Cc1c[nH]c2ncnc(Cl)c12 40448462 NEWCOPCSNFUQQY-UHFFFAOYSA-N 178.582 1.483 30 50 ADEA in-vitro N#Cc1cccn1C1CC1 67425151 LOJPUCILSACLGK-UHFFFAOYSA-N 132.166 1.695 30 50 ADEA in-vitro C=C(C)CNc1ccc(C#N)nc1 160382174 FKYZSOJQFINTJA-UHFFFAOYSA-N 173.219 1.941 30 50 ADEA N#Cc1ncc(Cl)c(Cl)n1 167992136 JIOMEDVCEASERJ-UHFFFAOYSA-N 173.990 1.655 30 50 ADEA CC1(C)OB(/C=C/CO)OC1(C)C 169807917 RLTDGBMRNFUOPQ-AATRIKPKSA-N 184.044 1.166 30 50 ADEA N#C[C@@H]1Cc2ccccc2CCC1=O 2041756 OAAKNLNDAZBKDX-NSHDSACASA-N 185.226 1.884 30 50 ADEA Fc1ccc([C@H]2CO2)cc1 2510825 ICVNPQMUUHPPOK-MRVPVSSYSA-N 138.141 1.897 30 50 ADEA in-vitro C#Cc1cc(OC)cc(OC)c1 2513045 HUSBBWQIJMRKLI-UHFFFAOYSA-N 162.188 1.685 30 50 ADEA in-vitro CC1CCN(CC(C)(C)C=O)CC1 2541775 RLPZZDZTGNLJEH-UHFFFAOYSA-N 183.295 1.943 30 50 ADEA in-vitro COC(=O)[C@@H](C=O)c1ccccc1 5997198 ORJFSDFCHJQCOH-VIFPVBQESA-N 178.187 1.142 30 50 ADEA C[C@@H]1CN/C(=N/c2ccccn2)S1 16609710 FOHCKWQLYKTEET-SSDOTTSWSA-N 193.275 1.794 30 50 ADEA C=CCn1ccccc1=N 101370658 MHZZVJXTLPZDII-UHFFFAOYSA-N 134.182 1.154 30 50 ADEA CC1(C)OC[C@H](CCC=O)O1 136695376 HLPAUCHFDOXHSC-ZETCQYMHSA-N 158.197 1.117 30 50 ADEA C=C(C)C1=CCCS1(=O)=O 196539472 FNFZPJUWRJJULU-UHFFFAOYSA-N 158.222 1.265 30 50 ADEA C=CCOC(=O)NC1CCC(=O)CC1 2578114 MCVZPKPRFKNTRZ-UHFFFAOYSA-N 197.234 1.410 30 50 ADEA C/C(=N\OCC(=O)O)c1ccccc1 4784179 RCSPUQDYCFCXCV-DHZHZOJOSA-N 193.202 1.512 30 50 ADEA in-vitro N#Cc1ncc(F)cc1Cl 75759760 BOPFMFYCILEZDH-UHFFFAOYSA-N 156.547 1.746 30 50 ADEA in-vitro C[C@H](C#N)c1cc(C#N)c(O)cc1O 257540588 XRBOEDGBOMJRPU-ZCFIWIBFSA-N 188.186 1.597 30 50 ADEA COC1=CC(=O)C[C@]2(C)CCC(=O)[C@H]12 71786172 JKDHYAYBGUCIAJ-MNOVXSKESA-N 194.230 1.475 30 50 ADEA COc1cc(N)c(CC#N)cc1OC 75580710 TVRCHSIHBKEBHQ-UHFFFAOYSA-N 192.218 1.352 30 50 ADEA in-vitro C1C[C@@H]2[C@@H]3[C@@H]1[C@@H]1[C@@H]4O[C@@H]4[C@@H]2[C@@H]13 101187014 LVUSYDBNFBHXAG-CJBKRGIUSA-N 148.205 1.286 30 50 ADEA CC1(C)OCC[C@@H]1CC=O 216602017 QUHWWCMGQARBIB-ZETCQYMHSA-N 142.198 1.391 30 50 ADEA O=CC1([C@H]2CCCCO2)CCC1 584880085 KUINUQYYAOFCER-SECBINFHSA-N 168.236 1.925 30 50 ADEA CNc1cccc(C#N)c1 20051404 XLZUKBAAILMFSU-UHFFFAOYSA-N 132.166 1.600 30 50 ADEA CC(C)(C)c1ccc(C#N)c(=O)[nH]1 32498048 GQRGMRVSJVMBMH-UHFFFAOYSA-N 176.219 1.544 30 50 ADEA in-vitro N#Cc1cc(N)cnc1Cl 35569364 AEJWPGFVMYKWCQ-UHFFFAOYSA-N 153.572 1.189 30 50 ADEA N#Cc1ccc(N)nc1C(F)(F)F 118709306 BMYXOZOHXHVIJT-UHFFFAOYSA-N 187.124 1.554 30 50 ADEA C#CCCCOc1cc(CN)ccn1 263623567 IOKSCEZWDISBJR-UHFFFAOYSA-N 190.246 1.333 30 50 ADEA C#CCCN(C)C(C)(C)C 307756272 HLDTXIYNSAXBDF-UHFFFAOYSA-N 139.242 1.740 30 50 ADEA CCCCCCCN 1577152 WJYIASZWHGOTOU-UHFFFAOYSA-N 115.220 1.916 30 50 ADEA in-vitro C=C[C@@]1(O)CC2CC1C2 44082636 YSGFFYIGUOYNID-KAVNDROISA-N 124.183 1.333 30 50 ADEA c1cnn(CC2C[C@H]3O[C@@H]3C2)c1 1535543839 WFYWETUDHRWVST-RKDXNWHRSA-N 164.208 1.061 30 50 ADEA FC(F)C(F)(F)COC[C@H]1CO1 4290069 DATKALAKXGFGPI-BYPYZUCNSA-N 188.120 1.302 30 50 ADEA in-vitro C#Cc1cccc(Cl)n1 37594092 ZOHUJSRUQYVASP-UHFFFAOYSA-N 137.569 1.716 30 50 ADEA in-vitro CC(=O)C#Cc1ccccc1C 196354819 FIBAEXNHTRTQQW-UHFFFAOYSA-N 158.200 1.936 30 50 ADEA CC[C@H](CO)Nc1ccc(C#N)s1 306272617 XUERYXBKWZAFFK-SSDOTTSWSA-N 196.275 1.803 30 50 ADEA COc1cc(C#N)cc([N+](=O)[O-])c1 4014526 IULAXWUZAPAHIH-UHFFFAOYSA-N 178.147 1.475 30 50 ADEA in-vitro CCCCCNC(=O)CC#N 6042291 ARUJMMLYEYWYAL-UHFFFAOYSA-N 154.213 1.206 30 50 ADEA in-vitro CC(C)C(=O)/C=C/N(C)C 12398513 KLNDLIOPBBBDGL-AATRIKPKSA-N 141.214 1.287 30 50 ADEA in-vitro C#CCN1[C@@H](C)CCC[C@H]1C 19706642 DPJZDPSCRBSNAT-AOOOYVTPSA-N 151.253 1.883 30 50 ADEA COC[C@H]1O[C@@H]1C#Cc1ccccc1 22339616 MNIABQFRGICIMG-VXGBXAGGSA-N 188.226 1.452 30 50 ADEA C=CCCCn1cc(C#N)ccc1=O 308469791 IGRIYFSZUJYRRP-UHFFFAOYSA-N 188.230 1.686 30 50 ADEA C[C@@H](NCC#CCO)c1ccccc1 717511355 ARWSUIRVJKYCKC-LLVKDONJSA-N 189.258 1.333 30 50 ADEA C=C(C)C(C)=O 1608904 ZGHFDIIVVIFNPS-UHFFFAOYSA-N 84.118 1.152 30 50 ADEA endogenous,in-man N#CCCn1nnc2ccccc21 1684353 ANMOBWUFLHVUBF-UHFFFAOYSA-N 172.191 1.345 30 50 ADEA CC(C)(CCC#N)[N+](=O)[O-] 2164989 NBEZXTYDFSHDFX-UHFFFAOYSA-N 142.158 1.345 30 50 ADEA in-vitro Cn1ncc2cc(C#N)ccc21 36533282 QAXKWSDDUMHXFE-UHFFFAOYSA-N 157.176 1.445 30 50 ADEA in-vitro ON=C1[C@H]2C=CC=C[C@H]1C=C2 100971961 KQSOUIFCSWJPCB-YUMQZZPRSA-N 147.177 1.745 30 50 ADEA C=CCOC(=O)[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1C 105138532 SZOBRFMKKNAYTL-JLIMGVALSA-N 196.246 1.529 30 50 ADEA in-vitro CN(CC#N)Cc1ccc(F)cn1 306241398 VBFJCIOCRNBLGR-UHFFFAOYSA-N 179.198 1.176 30 50 ADEA CCCN=C1NC[C@H]2CC[C@@H](C)CN12 2325801539 MNXDRYXCJGAFEX-NXEZZACHSA-N 195.310 1.456 30 50 ADEA N#C[C@H]1COc2ccccc2O1 4361836 DNLJHDDOVWQQEW-ZETCQYMHSA-N 161.160 1.350 30 50 ADEA in-vitro C[C@@H](CC=O)NC(=O)c1ccccc1 38337342 FTKBBNPGURMGCH-VIFPVBQESA-N 191.230 1.394 30 50 ADEA N#Cc1ccc(C#CCCO)cc1 144772023 XMOXFTPXOYXUGJ-UHFFFAOYSA-N 171.199 1.292 30 50 ADEA C[Si](C)(C)c1cnccc1C#N 169744899 HOEFGISDEWYXLW-UHFFFAOYSA-N 176.295 1.498 30 50 ADEA C=CCC(C)(O)CC=C 1696944 WAXJJHZQRWWQIR-UHFFFAOYSA-N 126.199 1.890 30 50 ADEA in-vitro C=Cn1cc[n+](CC(=O)C(C)(C)C)c1 2939554 QVSJLWVACPRPIK-UHFFFAOYSA-N 193.270 1.491 30 50 ADEA C#Cc1cccc(C=O)c1 6667080 IGIUWNVGCVCNPV-UHFFFAOYSA-N 130.146 1.480 30 50 ADEA in-vivo CC(=O)C/C(C)=N/C(C)C 144066508 RYFJKGWMVVZSLH-VQHVLOKHSA-N 141.214 1.835 30 50 ADEA N#CCc1cc(F)cc([N+](=O)[O-])c1F 238587161 SOSKCWMWRWZZSC-UHFFFAOYSA-N 198.128 1.939 30 50 ADEA CC(=O)O[C@@H](C)C#CCN1CCCC1 5005286 GLNOMJGBOBMJEL-JTQLQIEISA-N 195.262 1.037 30 50 ADEA CCNC(=O)c1cccc(C#N)c1 19479051 BPJJXDSASOLMCR-UHFFFAOYSA-N 174.203 1.308 30 50 ADEA N[C@@]12CCc3ccccc3C1=CC(=O)C2 96027470 BNMUJVSNLIBMMZ-CYBMUJFWSA-N 199.253 1.687 30 50 ADEA C1CC1C[C@@H]1CO1 148330455 XJRZMZSQKABHEI-ZCFIWIBFSA-N 98.145 1.185 30 50 ADEA COc1ccc(/C(=N\O)C(C)=O)cc1 210529180 UJKVHJAKMNMDHH-KHPPLWFESA-N 193.202 1.463 30 50 ADEA O=C1C=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 245240875 USCIQHADNYEBHX-GHCJXIJMSA-N 146.189 1.564 30 50 ADEA N#CCc1cn2ccccc2n1 332775 CXZHNWWRSSGXHY-UHFFFAOYSA-N 157.176 1.400 30 50 ADEA in-vitro CCCCOC(=O)CC#N 1609011 DJACTCNGCHPGOI-UHFFFAOYSA-N 141.170 1.243 30 50 ADEA CCSc1ncc(C#N)c(N)n1 4054201 CDCARNSWXSXOSR-UHFFFAOYSA-N 180.236 1.042 30 50 ADEA C#CCCC1(CC(=O)O)N=N1 708365782 TWWYBNRREWIKHQ-UHFFFAOYSA-N 152.153 1.037 30 50 ADEA N#Cc1ccoc1 1581465 ZQFYJHMUAWCEBH-UHFFFAOYSA-N 93.085 1.151 30 50 ADEA in-vitro CCOP(=O)(CC#N)OCC 1600102 KWMBADTWRIGGGG-UHFFFAOYSA-N 177.140 1.776 30 50 ADEA in-vitro C#Cc1ccccc1 1680639 UEXCJVNBTNXOEH-UHFFFAOYSA-N 102.136 1.668 30 50 ADEA in-vitro N#CC[C@@H](Cc1ccccc1)C(=O)O 137944807 JASCHYSULDWZBI-JTQLQIEISA-N 189.214 1.844 30 50 ADEA CC1(C)O[C@H]2C[C@H](C=O)C[C@H]2O1 306237356 HXFXGLDYDRZKAC-WHUPJOBBSA-N 170.208 1.115 30 50 ADEA NC1=CC(=O)C[C@H](c2ccco2)C1 22126783 GCCVDWMQBDFSNA-SSDOTTSWSA-N 177.203 1.569 30 50 ADEA N#Cc1c(F)cc(N)cc1F 39088589 XVAWRQGGPSIPGP-UHFFFAOYSA-N 154.119 1.419 30 50 ADEA in-vitro N#Cc1cc(N)ncc1Br 85210278 WEMPYBBWDHFMFG-UHFFFAOYSA-N 198.023 1.298 30 50 ADEA N#Cc1ccccc1O[C@@H](F)C(=O)O 86241594 WPPDDNKKUDYVMF-MRVPVSSYSA-N 195.149 1.317 30 50 ADEA CCOc1c(C=NO)cccc1OC 250376009 FXUOZUMZNHTMTJ-UHFFFAOYSA-N 195.218 1.902 30 50 ADEA ON=CCCCC=NO 254813124 AVRPCDNPQAKCNP-UHFFFAOYSA-N 130.147 1.077 30 50 ADEA COc1ccc(C#N)cc1O 2579271 ASQHIJLQYYFUDN-UHFFFAOYSA-N 149.149 1.272 30 50 ADEA in-vitro Cc1ccc(C#N)c(Cl)n1 166495 YSBNBAYNISAUIT-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA N#CCCn1ncc2ccccc21 3076455 LYGBKKOGWPGQGA-UHFFFAOYSA-N 171.203 1.950 30 50 ADEA N#Cc1cncnc1Cl 39401598 ZVJJQADVZUHQTR-UHFFFAOYSA-N 139.545 1.002 30 50 ADEA in-vitro COC(=O)[C@@H]1CCC[C@@H](C=O)C1 147046656 OSEJUCOTKIRRNR-HTQZYQBOSA-N 170.208 1.165 30 50 ADEA in-vitro C1C[C@H]2C[C@H]1[C@]13O[C@@H]1C[C@H]1O[C@]213 254645564 OUBXHELIHFNQBR-AZDAQJLHSA-N 164.204 1.095 30 50 ADEA OCC/N=C/c1cccnc1Cl 950757588 ZLKMERCPEVLIJW-UXBLZVDNSA-N 184.626 1.146 30 50 ADEA C=C(Br)CCO 2530726 RTKMFQOHBDVEBC-UHFFFAOYSA-N 151.003 1.277 30 50 ADEA in-vivo COc1ccccc1OCCC#N 2685694 ZHOBJDTXXGTSDQ-UHFFFAOYSA-N 177.203 1.988 30 50 ADEA COc1cccc(N)c1C#N 21304506 LBVLXRZXEOPYDW-UHFFFAOYSA-N 148.165 1.149 30 50 ADEA in-vitro CC[C@H](C)[C@]1(C)O[C@@H]1C#N 306150538 CYMIQIJZUJXFKI-RNJXMRFFSA-N 139.198 1.714 30 50 ADEA C=C/C(O)=N/CC1(CC)COC1 328597828 IYHHPVFIJKETDQ-UHFFFAOYSA-N 169.224 1.556 30 50 ADEA Cc1ccc(NC(=O)CS)cc1 111784 VLDODKDSYUJVAK-UHFFFAOYSA-N 181.260 1.863 30 50 ADEA C=CC[C@@H](C(C)=O)C(=O)OCC 1712479 IXKFNTFJUHTDNE-QMMMGPOBSA-N 170.208 1.331 30 50 ADEA O=CCC(F)(F)F 1847396 UTMIEQASUFFADK-UHFFFAOYSA-N 112.050 1.138 30 50 ADEA in-vitro Cc1ccc(C#N)[nH]1 59270626 LHTWORABVYVKEC-UHFFFAOYSA-N 106.128 1.195 30 50 ADEA in-vitro C[Si](C)(C)C#CC=O 169747106 LJRWLSKYGWLYIM-UHFFFAOYSA-N 126.231 1.066 30 50 ADEA in-vitro COc1ccccc1[C@]1(C)O[C@@H]1C#N 306296128 BYTSPOZCECMTGV-MNOVXSKESA-N 189.214 1.833 30 50 ADEA CCOC(=O)[C@H]1C(C)=CC(=O)C[C@H]1C 393596 FMQHLVMBLLFWPK-SCZZXKLOSA-N 196.246 1.721 30 50 ADEA C#CCOc1ccccc1CO 2585619 RVSYWNCLODDMRH-UHFFFAOYSA-N 162.188 1.191 30 50 ADEA O=C[C@]1(c2cccc(F)c2)CCOC1 19093033 XCVYIQJSZQHJSE-LLVKDONJSA-N 194.205 1.683 30 50 ADEA in-vitro CN(C)c1ncccc1C#N 19518950 AGKVQTZVCHITEU-UHFFFAOYSA-N 147.181 1.019 30 50 ADEA in-vitro COc1ncc(C)cc1C#N 39051392 CZKDMJBSPOUACB-UHFFFAOYSA-N 148.165 1.270 30 50 ADEA in-vitro CCCCCCNC(=O)CC#N 5462535 DCCCNVZBXUDMLF-UHFFFAOYSA-N 168.240 1.597 30 50 ADEA in-vitro CCCC[C@H](C)NC(=O)CC#N 50889278 CRSFOJMQZVXDTE-QMMMGPOBSA-N 168.240 1.595 30 50 ADEA N#Cc1cc(Cl)cc(CO)c1 91692991 XNOWXYQLTYKTNC-UHFFFAOYSA-N 167.595 1.704 30 50 ADEA in-vitro O=C1C=C[C@]2(CO2)[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 101143780 IFSKVPGZEZUZMP-ARACIDTASA-N 188.226 1.333 30 50 ADEA CC(C)(C)OC(=O)CCS 128860779 LZNOWAWVWWPHES-UHFFFAOYSA-N 162.254 1.648 30 50 ADEA in-vitro C[C@H](C#N)NC(=O)[C@@H]1C[C@@H]1C1CC1 306175007 MQLMVAPBFKIFNG-FTLITQJKSA-N 178.235 1.061 30 50 ADEA CC(C)(C)C1=CC(=O)C=CC1=O 1713758 NCCTVAJNFXYWTM-UHFFFAOYSA-N 164.204 1.667 30 50 ADEA in-vitro CCCCNC(=O)OC(C)(C)C#N 2897631 APZUFOVSDGGEJO-UHFFFAOYSA-N 184.239 1.815 30 50 ADEA Cc1cccc(/C(N)=N/O)c1 4268616 KJMNPGUHEUTHMR-UHFFFAOYSA-N 150.181 1.090 30 50 ADEA in-vitro C=C1C[C@H]1CC(=O)O 5157443 QJBXAEKEXKLLLZ-YFKPBYRVSA-N 112.128 1.037 30 50 ADEA C=C[C@H](C)OC(=O)n1ccnc1 86012844 MIGVSMIPNMLWRT-ZETCQYMHSA-N 166.180 1.442 30 50 ADEA Cc1ncc(C#N)cc1Cl 98179554 ZTBGMWQLXAALOY-UHFFFAOYSA-N 152.584 1.915 30 50 ADEA in-vitro N#CCC1(CC#N)CC1 16697426 UZFFTUDTQFIMFY-UHFFFAOYSA-N 120.155 1.594 30 50 ADEA in-vitro Cc1cnc(Cl)c(/C=N/O)c1 100002359 MGXHHVLUUMAQPZ-ONNFQVAWSA-N 170.599 1.852 30 50 ADEA in-vitro CO/N=C1/CCc2cccnc21 167143410 DLWKWZMJPJWODU-FLIBITNWSA-N 162.192 1.378 30 50 ADEA C#Cc1ccc(C(=O)O)cc1C 238529136 NJCYRUHCQLDYNM-UHFFFAOYSA-N 160.172 1.675 30 50 ADEA C#CC(C)(C)NC(=O)c1ccccc1 2010262 IZBRKPDCFBAIKG-UHFFFAOYSA-N 187.242 1.828 30 50 ADEA CCO/N=C\c1ccncc1C 43763754 LDZZHCHKXKBPAO-XFFZJAGNSA-N 164.208 1.760 30 50 ADEA N#C[C@@]1(c2ccccn2)CCCNC1 306893348 JIYSNAASQINWNJ-NSHDSACASA-N 187.246 1.226 30 50 ADEA N#Cc1cccc(C=O)c1 165270 HGZJJKZPPMFIBU-UHFFFAOYSA-N 131.134 1.371 30 50 ADEA in-vitro C#CS(=O)(=O)c1ccc(C)cc1 395611 FTHKWIMQNXVEHW-UHFFFAOYSA-N 180.228 1.359 30 50 ADEA in-vitro C#C[C@@H](O)c1ccc(OC)c(OC)c1 409574 QSTWINSINQGTDH-SECBINFHSA-N 192.214 1.370 30 50 ADEA C=C(C)C[C@@H](O)/C=C/C 2166487 MDTLRZIDFDKYHS-ZJELKQJVSA-N 126.199 1.890 30 50 ADEA N#Cc1ccc(O)c(Cl)c1 2380632 CRYPJUOSZDQWJZ-UHFFFAOYSA-N 153.568 1.917 30 50 ADEA in-vitro C=C(C)CCCO 2507933 LOFHPLKGPULNQP-UHFFFAOYSA-N 100.161 1.335 30 50 ADEA in-vitro O=C1C=C(C(F)(F)F)SC1 2559552 CYTOKNSEVPOFNF-UHFFFAOYSA-N 168.139 1.749 30 50 ADEA C#CCN(CC#C)C(=O)OC(C)(C)C 98213398 BPKHWXYPEWXEAL-UHFFFAOYSA-N 193.246 1.490 30 50 ADEA CCOC(=O)c1c[nH]cc1C#N 203984296 NTWGFNWYTUGVSO-UHFFFAOYSA-N 164.164 1.063 30 50 ADEA C#C[C@]1(O)C[C@H](C)N[C@@H]2CCCC[C@H]21 245228085 CGXPLMNBJQMOOL-QCNOEVLYSA-N 193.290 1.291 30 50 ADEA N#Cc1cc(N)cc(F)c1 2559543 FJHVWOFTAJCONF-UHFFFAOYSA-N 136.129 1.280 30 50 ADEA in-vitro C=CCC[C@H](O)C(=C)C 3070124 VKURWVPYTJSREG-QMMMGPOBSA-N 126.199 1.890 30 50 ADEA O=C(O)CC/C(=N\O)c1ccccc1 4748083 QEBFDSLTQPOGBG-PKNBQFBNSA-N 193.202 1.730 30 50 ADEA C=CC[C@@H](O)C(F)(F)F 8698315 LWFLVOBZYLXRMP-SCSAIBSYSA-N 140.104 1.486 30 50 ADEA N#CCc1ccc(O)c(C=O)c1 115804287 BKZOBSOONHBLJE-UHFFFAOYSA-N 161.160 1.271 30 50 ADEA COC(=O)[C@@H](C=O)c1cccc(F)c1 199072902 OSRZZYORKPRUEQ-VIFPVBQESA-N 196.177 1.281 30 50 ADEA CC=NOC(=O)c1ccccc1 713304994 UAWDHTVMNWGIKU-UHFFFAOYSA-N 163.176 1.849 30 50 ADEA C=C(C)C(=O)NC(C)(C)C 2168740 QQZXAODFGRZKJT-UHFFFAOYSA-N 141.214 1.477 30 50 ADEA in-vitro CC[C@@](C)(CCC#N)[N+](=O)[O-] 2170708 DEXWSEITJNBBOJ-ZETCQYMHSA-N 156.185 1.736 30 50 ADEA CN(C)/N=C/c1cccc([N+](=O)[O-])c1 2172970 DWRUVQSAQYOWIR-JXMROGBWSA-N 193.206 1.490 30 50 ADEA C[C@H]1OCC[C@@H]1S 4262496 DBPHPBLAKVZXOY-UHNVWZDZSA-N 118.201 1.094 30 50 ADEA endogenous,in-man C/C(=N\O)c1ccncc1 12362676 OZJWWTXSMXGPMI-RMKNXTFCSA-N 136.154 1.280 30 50 ADEA CC1=C/C(=N/C#N)C(C)=C/C1=N/C#N 12410259 GJCNOUWCQVLIEI-FOIMCPNXSA-N 184.202 1.737 30 50 ADEA C=C([C@H](C)O)[Si](C)(C)C 169829273 MCXHBOQWMCKXBM-LURJTMIESA-N 144.290 1.801 30 50 ADEA CC(=O)[C@H](O)[C@@H]1[C@@H](CC#N)C1(C)C 229963353 LQAIHLLZVVNIMP-VGMNWLOBSA-N 181.235 1.122 30 50 ADEA N#CCCNC1CCCC1 2528052 YHGZCPAPXDXHCY-UHFFFAOYSA-N 138.214 1.432 30 50 ADEA in-vitro C=CCOc1cccc(CO)c1 19094277 WZFMBOJMKSQRJZ-UHFFFAOYSA-N 164.204 1.744 30 50 ADEA in-vitro O=CC1(C2CC2)CC1 223448171 DKIBEEUNIVYPFB-UHFFFAOYSA-N 110.156 1.376 30 50 ADEA O=C[C@@H]1CCC1(F)F 1857779629 RFMBFUBHPPLKAI-BYPYZUCNSA-N 120.098 1.231 30 50 ADEA Cc1cc(=O)[nH]n1-c1ccccc1C#N 140286 OIPUUMGLDXLCSG-UHFFFAOYSA-N 199.213 1.346 30 50 ADEA N#Cc1ccc(S)cc1 2564325 MVPUXVBBHWUOFS-UHFFFAOYSA-N 135.191 1.847 30 50 ADEA in-vitro COc1ccccc1C(=O)CC#N 2576177 VJOMMMVJTFRJAT-UHFFFAOYSA-N 175.187 1.792 30 50 ADEA biogenic,in-vitro C=CCO[C@H]1CCCCO1 3070159 NRAKYXXDEXCVMV-MRVPVSSYSA-N 142.198 1.716 30 50 ADEA in-vitro CC1(C)CC(=O)C/C(=N/CC(=O)O)C1 4566481 JSNGOAWUNRWXKD-XFFZJAGNSA-N 197.234 1.291 30 50 ADEA O=C1C=CC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12 12410173 FQLRTGXTYFCECH-FIPCFZRWSA-N 174.199 1.133 30 50 ADEA COc1cc(OC)cc(/C(C)=N/O)c1 79387680 PFCSYXAOKGKSBA-YRNVUSSQSA-N 195.218 1.902 30 50 ADEA C#C[C@H]1CCCNCC1 168863802 DCEIWIXQAAJCCV-QMMMGPOBSA-N 123.199 1.009 30 50 ADEA O=C[C@@H]1[C@H]2CCC(F)(F)[C@@H]12 1775956377 UHCMIEIYYCDFCG-HSUXUTPPSA-N 146.136 1.477 30 50 ADEA O=C[C@H]1C[C@@H]2CC[C@@H]2C1 1857781836 NCNZWKBGYDKGCT-WHUPJOBBSA-N 124.183 1.622 30 50 ADEA N#Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-] 2390146 ZYDGHQSJZAFMLU-UHFFFAOYSA-N 193.118 1.375 30 50 ADEA in-vitro N#Cc1cccn(-c2ccccc2)c1=O 49811594 UMELMYFEIWUROC-UHFFFAOYSA-N 196.209 1.709 30 50 ADEA C=CC[C@@H](C)CC(=O)OC 71773715 XQBCHBIXXOXENP-SSDOTTSWSA-N 142.198 1.762 30 50 ADEA CC[C@H](CC#N)NC(=O)[C@]1(C)C[C@@H]1F 399328578 LRPHEBRIZPMETH-KHQFGBGNSA-N 198.241 1.543 30 50 ADEA C[C@@H](C=O)c1ccccc1 1680784 IQVAERDLDAZARL-QMMMGPOBSA-N 134.178 1.989 30 50 ADEA endogenous,in-man N/C(=N/O)c1ccc(Cl)cc1 12369940 QBGONPQFBDUVPG-UHFFFAOYSA-N 170.599 1.435 30 50 ADEA C/C(=N/O)c1cccc([N+](=O)[O-])c1 17158430 PDRKZXUNOXCETR-TWGQIWQCSA-N 180.163 1.793 30 50 ADEA C#Cc1ccc(F)c(F)c1 56960578 XFPAOXIWRDDQGG-UHFFFAOYSA-N 138.116 1.946 30 50 ADEA in-vitro N#C[C@@H]1CCNC2(CC2)C1 260661232 GHYOJHFTYRTXIL-SSDOTTSWSA-N 136.198 1.042 30 50 ADEA C=CCN1[C@H](C)CCC[C@@H]1CCO 1615586701 DTJYTLFGQYSEGC-GHMZBOCLSA-N 183.295 1.798 30 50 ADEA C=CCNCc1ccc(OC)cc1 6603006 RWUUVIFIVMIGJA-UHFFFAOYSA-N 177.247 1.971 30 50 ADEA in-vitro Cc1oc(C#N)cc1C(=O)O 170618888 NPMCBFHWZXNIBQ-UHFFFAOYSA-N 151.121 1.158 30 50 ADEA in-vitro C=C(C)CN(C)c1ncc(F)cn1 306342365 ZXTXLHINISMVPF-UHFFFAOYSA-N 181.214 1.628 30 50 ADEA N#CC(=S)Nc1ccccc1 155222 GWWTVLNRPMKCKS-UHFFFAOYSA-N 162.217 1.949 30 50 ADEA CNc1ccc(C#N)cc1N 161891 ZZVVQSAUJWSQBV-UHFFFAOYSA-N 147.181 1.182 30 50 ADEA in-vitro C=CCC[C@H](O)CC 2508088 XFXWEAWJVWCOBF-SSDOTTSWSA-N 114.188 1.724 30 50 ADEA O=C1CCC=C1Br 30677948 WJZDXONSAPNKGB-UHFFFAOYSA-N 160.998 1.628 30 50 ADEA in-vitro N#CC1(C(=O)O)Cc2ccccc2C1 85893707 NJZOLWVEGIZSOX-UHFFFAOYSA-N 187.198 1.380 30 50 ADEA C=CCC 96328298 VXNZUUAINFGPBY-UHFFFAOYSA-N 56.108 1.582 30 50 ADEA in-vivo C#CCCC(=O)Nc1ccsn1 705809671 RLGOGHVLGYTKGF-UHFFFAOYSA-N 180.232 1.495 30 50 ADEA C=CCC[C@@H](O)CC 5225215 XFXWEAWJVWCOBF-ZETCQYMHSA-N 114.188 1.724 30 50 ADEA C#Cc1ccccc1CO 12955499 ZKCWIJQOZHADEM-UHFFFAOYSA-N 132.162 1.160 30 50 ADEA C[C@](O)(C#CC1CC1)C1CC1 64038139 TXXXQUKLWDPHIT-JTQLQIEISA-N 150.221 1.561 30 50 ADEA O=C[C@H]1CCOC2(CCOCC2)C1 86909516 OXFGYVZAYGFDQQ-VIFPVBQESA-N 184.235 1.161 30 50 ADEA COc1nc(C#N)sc1C 669371537 FEJXPBRDCAWPAT-UHFFFAOYSA-N 154.194 1.332 30 50 ADEA C=C[C@](C)(O)C(=O)OCC(C)C 2470949 CSBPGCNNCFKIHE-VIFPVBQESA-N 172.224 1.123 30 50 ADEA C=CC(C)(C)CC(=O)O 2580731 FYYOTZLMLLTWAP-UHFFFAOYSA-N 128.171 1.673 30 50 ADEA in-vitro CC1(C)OB([C@@H]2CCNC2)OC1(C)C 169968655 JYEJFUIULVBNAN-MRVPVSSYSA-N 197.087 1.442 30 50 ADEA CCCCCCCCC(=O)NCO 1600474 NDENIKIKWXFRDN-UHFFFAOYSA-N 187.283 1.803 30 50 ADEA CC[C@@](C)(O)C#CC#C[C@](C)(O)CC 1689820 GLWDRGVPXZBLDS-VXGBXAGGSA-N 194.274 1.315 30 50 ADEA in-vitro CCO[C@H](C)O[C@H](C#N)CC 3132424 ZTRNLMFWGZGTCI-YUMQZZPRSA-N 157.213 1.688 30 50 ADEA CCCC[C@@H](C)NC(=O)CC#N 50889277 CRSFOJMQZVXDTE-MRVPVSSYSA-N 168.240 1.595 30 50 ADEA C=CB1OC(C)(C)C(C)(C)O1 169743402 DPGSPRJLAZGUBQ-UHFFFAOYSA-N 154.018 1.804 30 50 ADEA COC/C=C/B1OC(C)(C)C(C)(C)O1 169877031 FBAOFKFCKHJXRU-VOTSOKGWSA-N 198.071 1.820 30 50 ADEA in-vitro C=C(CCO)[Si](C)(C)C 169828688 JWMMCBVHDRHEDT-UHFFFAOYSA-N 144.290 1.802 30 50 ADEA C#Cc1ccc(F)c(C)c1C#N 1857782960 FYROSAVGPPXRSM-UHFFFAOYSA-N 159.163 1.987 30 50 ADEA N#Cc1c(F)c(F)c(N)c(F)c1F 120149 ZFQKTZQBBRHWPC-UHFFFAOYSA-N 190.099 1.697 30 50 ADEA Cc1nc(F)ccc1C#N 2384027 QHANDBDQIAZNHP-UHFFFAOYSA-N 136.129 1.401 30 50 ADEA in-vitro CN(C)/C=C/C(=O)C1CC1 2537702 DSYKNHAWLDLWBM-AATRIKPKSA-N 139.198 1.041 30 50 ADEA in-vitro CCO/C=C/C(=O)C(F)(F)F 2557016 YKYIFUROKBDHCY-ONEGZZNKSA-N 168.114 1.668 30 50 ADEA C#CCOc1ccccc1C(=O)O 2585593 GWSHQLNZKYWYGT-UHFFFAOYSA-N 176.171 1.397 30 50 ADEA C=CCC[C@@H](C(C)=O)C(=O)OCC 3075331 XVQKIDSYDDJIQU-VIFPVBQESA-N 184.235 1.721 30 50 ADEA CCOC(=O)[C@@H]1C(=O)C=CC[C@@H]1C 3199669 CFQIYLYEYJYZEO-CBAPKCEASA-N 182.219 1.331 30 50 ADEA in-vitro Cc1cnn(-c2ncccc2C#N)c1 19093227 VNJLOERNRQNJBE-UHFFFAOYSA-N 184.202 1.447 30 50 ADEA in-vitro CCN(CC)CCON=C(C)C 44124699 IPVYOMOTPNVKPH-UHFFFAOYSA-N 172.272 1.741 30 50 ADEA C1C[C@H]2C[C@H]1[C@]13O[C@@H]1C[C@@H]1O[C@]213 100972613 OUBXHELIHFNQBR-SWXZISNSSA-N 164.204 1.095 30 50 ADEA Fc1ccc(B2OCCCO2)c(F)c1 169747477 AHKNGRYTXDKKDQ-UHFFFAOYSA-N 197.977 1.097 30 50 ADEA in-vitro C#C[C@@H](CC)NCc1csnn1 229900444 LSTDOYQZLNJQPD-ZETCQYMHSA-N 181.264 1.040 30 50 ADEA ON=Cc1ccc(F)cc1 253476004 FSKSLWXDUJVTHE-UHFFFAOYSA-N 139.129 1.634 30 50 ADEA CC[C@](C)(O)C#CC#C[C@](C)(O)CC 12402990 GLWDRGVPXZBLDS-TXEJJXNPSA-N 194.274 1.315 30 50 ADEA in-vitro N#Cc1cnc2ccccn12 24551576 DREUPRFRJOSEAM-UHFFFAOYSA-N 143.149 1.206 30 50 ADEA in-vitro Cc1cnc(F)c(C#N)c1 71255846 YTVKHKCASSZSOU-UHFFFAOYSA-N 136.129 1.401 30 50 ADEA in-vitro C=CC(=O)NCC(=C)C1CCOCC1 1875368083 OZBPMSAYTMOLFM-UHFFFAOYSA-N 195.262 1.271 30 50 ADEA C=CCC(O)(CC=C)[C@@H](C)N 286806 JDCZKKQVTDSZTM-MRVPVSSYSA-N 155.241 1.217 30 50 ADEA in-vitro C#CC1(O)CCCCC1 1586461 QYLFHLNFIHBCPR-UHFFFAOYSA-N 124.183 1.315 30 50 ADEA C[C@H](C=O)Cc1ccc2c(c1)OCO2 4283826 BOPPSUHPZARXTH-QMMMGPOBSA-N 192.214 1.793 30 50 ADEA in-vitro C=CCNc1nc(N)c(C(C)=O)s1 4772374 ZZPFVNVICAHLKV-UHFFFAOYSA-N 197.263 1.526 30 50 ADEA C=C[C@@H](O)CC(=O)OC(C)(C)C 14502546 OBFPCKWYDQCBHO-SSDOTTSWSA-N 172.224 1.265 30 50 ADEA in-vitro C#Cc1ccnc(C)c1 72230806 IBKIVAAQROPWIF-UHFFFAOYSA-N 117.151 1.371 30 50 ADEA in-vitro Oc1cccc2c1C[C@@H]1O[C@H]1C2 139098280 PBXHQVCPIWPYOZ-UWVGGRQHSA-N 162.188 1.258 30 50 ADEA O=C[C@@]12[C@H]3CC[C@@H](C[C@H]31)C2(F)F 1857781578 IIFZERVHNSQICL-RULNZFCNSA-N 172.174 1.867 30 50 ADEA CC(=O)Nc1ccc(N)cc1C#N 67177 IOWFDWDHFCFPPD-UHFFFAOYSA-N 175.191 1.099 30 50 ADEA C#CCNCc1ccc(F)cc1 19875343 ZFPBOTMQBZSPNT-UHFFFAOYSA-N 163.195 1.549 30 50 ADEA in-vitro N#C/N=C(\N)Cc1cccc(Cl)c1 47218713 JIHILOFXSSKHGR-UHFFFAOYSA-N 193.637 1.721 30 50 ADEA N#Cc1ccc(C2(N)CC2)cc1 85224889 GRTUEBYYYFNVJY-UHFFFAOYSA-N 158.204 1.506 30 50 ADEA in-vitro COc1cccc(C(=O)CC#N)c1 170699 HWXOHKGATNULJP-UHFFFAOYSA-N 175.187 1.792 30 50 ADEA in-vitro C=C(CCC)C(=O)O 2548262 HEBDGRTWECSNNT-UHFFFAOYSA-N 114.144 1.427 30 50 ADEA N#CCO[C@H]1CCCCO1 91305836 YADWCNNOFHOBBG-ZETCQYMHSA-N 141.170 1.053 30 50 ADEA in-vitro COc1cc(C#N)cnc1C 238330872 KKUPOCRPLKMPKT-UHFFFAOYSA-N 148.165 1.270 30 50 ADEA C#CCCCOc1ccc(CN)cn1 263624940 VJULQBNGWWGYSG-UHFFFAOYSA-N 190.246 1.333 30 50 ADEA CC#CCN(CC)CC 1666130 GZDWCJZYZWTVCL-UHFFFAOYSA-N 125.215 1.352 30 50 ADEA COc1cc(F)c(C#N)c(F)c1 2243357 CMGFDVIQHBAJHT-UHFFFAOYSA-N 169.130 1.845 30 50 ADEA C=CC#C[C@]1(O)C[C@H](C)N[C@@H](C)[C@H]1C 34133374 LUXZSJCHMZHLSG-USZNOCQGSA-N 193.290 1.313 30 50 ADEA CC(C)(C)n1cc(C#N)cn1 72190603 MPAMGIZXDRTXEW-UHFFFAOYSA-N 149.197 1.510 30 50 ADEA in-vitro N#CC12CCCN1CCC2 75525312 DZPUBMXGEQJERB-UHFFFAOYSA-N 136.198 1.138 30 50 ADEA in-vitro C=C[C@]1(O)CCC[C@@H]2[C@H](OC)C(=C)[C@@H]21 101144490 SYDYKPYGIQLGKO-YFKTTZPYSA-N 194.274 1.905 30 50 ADEA C=C(CO)B1OC(C)(C)C(C)(C)O1 238260610 SDQIEQJUQUFRHB-UHFFFAOYSA-N 184.044 1.166 30 50 ADEA CCOC(=O)[C@H](C#N)C(C)C 1723596 UYXJMUDYWSXOTJ-SSDOTTSWSA-N 155.197 1.345 30 50 ADEA in-vitro N#Cc1cc(F)ccc1[N+](=O)[O-] 2382635 VCEQYKYTIDJWTD-UHFFFAOYSA-N 166.111 1.606 30 50 ADEA in-vitro N#Cc1cc(F)ccc1C(=O)O 47212327 SVBQRUGIKCKEQZ-UHFFFAOYSA-N 165.123 1.396 30 50 ADEA in-vitro CC(C)OC1(C=O)CC1 259169614 HSSAOHXJQSJYOB-UHFFFAOYSA-N 128.171 1.143 30 50 ADEA in-vitro C#Cc1cnc(N)c(-c2ccccc2)n1 1083817537 MFMHXFKGIHUKAO-UHFFFAOYSA-N 195.225 1.707 30 50 ADEA Cc1noc2c1CC[C@H]1O[C@@H]1CC2 2519427 YFVOGMGWENIPGA-NXEZZACHSA-N 179.219 1.629 30 50 ADEA C=C(C(=O)OC)C(F)(F)F 2539782 GTRBXMICTQNNIN-UHFFFAOYSA-N 154.087 1.278 30 50 ADEA in-vitro N#Cc1ccncc1F 35635702 RFQHDTRSEWCXJP-UHFFFAOYSA-N 122.102 1.092 30 50 ADEA in-vitro CC1(C)C[C@@H](C=O)CO1 96032605 KRSXHUDYZPAVAX-LURJTMIESA-N 128.171 1.000 30 50 ADEA in-vitro CO/N=C\c1cccc2c1OCO2 217048639 FKXVNULOVRABQM-YHYXMXQVSA-N 179.175 1.396 30 50 ADEA C[C@@H](C=O)Cc1ccc2c(c1)OCO2 286584 BOPPSUHPZARXTH-MRVPVSSYSA-N 192.214 1.793 30 50 ADEA in-vitro CCc1ccccc1NC(=O)/C=N/O 12416776 NHBQYDKOSSXFOC-YRNVUSSQSA-N 192.218 1.648 30 50 ADEA CN1C(=O)c2ccccc2[C@H]1C#N 36455929 WQJWNVFCAGBOKN-SECBINFHSA-N 172.187 1.337 30 50 ADEA C=C(C)[C@H]1OC(=O)C=C1OC 71773998 MFTHCVVPOOJCCD-MRVPVSSYSA-N 154.165 1.018 30 50 ADEA CO[C@]1(C=O)CC[C@H](C)C1 238416224 HKRRDJMGAKJMMW-JGVFFNPUSA-N 142.198 1.391 30 50 ADEA C=C[C@@H](O)c1ccccc1 2575264 MHHJQVRGRPHIMR-SECBINFHSA-N 134.178 1.906 30 50 ADEA COC(=O)c1ccc(C#N)c(O)c1 52508000 VDEARWYDVSYTNZ-UHFFFAOYSA-N 177.159 1.050 30 50 ADEA C/C(O)=C\[C@H](C)C(C#N)C#N 101134169 OFTBXIWIPBMBKA-CFYVXFRNSA-N 150.181 1.748 30 50 ADEA C=CCN/C(C)=C/C(=O)OCC 108808360 IQZALFRAOCQPQL-BQYQJAHWSA-N 169.224 1.229 30 50 ADEA C=CCc1cccc(C=O)c1O 1420514 INLWEXRRMUMHKB-UHFFFAOYSA-N 162.188 1.933 30 50 ADEA in-vitro CCCCC=O 1667603 HGBOYTHUEUWSSQ-UHFFFAOYSA-N 86.134 1.376 30 50 ADEA endogenous,in-man COc1ccccc1OC[C@@H]1CO1 2556428 RJNVSQLNEALZLC-QMMMGPOBSA-N 180.203 1.473 30 50 ADEA in-vitro O=C1C=C(O)C(=O)c2ccccc21 4632115 CSFWPUWCSPOLJW-UHFFFAOYSA-N 174.155 1.508 30 50 ADEA biogenic,in-vivo CNC(C)(C)/C(=N/O)c1ccccc1 4997007 IVISORMWICFLGH-JLHYYAGUSA-N 192.262 1.863 30 50 ADEA O=C[C@H]1C[C@H]1c1ccncc1 12370896 AAYIHILOKBYQEP-BDAKNGLRSA-N 147.177 1.384 30 50 ADEA in-vitro N#Cc1ncc(N)cc1C(F)(F)F 34080370 WLMSCOVORZUSNW-UHFFFAOYSA-N 187.124 1.554 30 50 ADEA CC[C@]1(C(=O)OC)OC12CCCC2 146903176 WQIOOXWPGVRMKQ-SNVBAGLBSA-N 184.235 1.651 30 50 ADEA C1=C[C@H]2O[C@H]2CC1 5134768 ILSLNOWZSKKNJQ-RITPCOANSA-N 96.129 1.104 30 50 ADEA N#Cc1ccc(C=O)cc1F 12336555 MYUPCEIJNBAAFL-UHFFFAOYSA-N 149.124 1.510 30 50 ADEA in-vitro C=CCNc1ccc(C#N)nc1 122443507 BCBOJOMFQHKMAV-UHFFFAOYSA-N 159.192 1.551 30 50 ADEA COCCCNc1ccc(C#N)nc1 131877798 GZQREJQNFBMLSU-UHFFFAOYSA-N 191.234 1.402 30 50 ADEA COc1cccc2c1C/C(=N\O)C2=O 138032203 BQQUFJSORJNFGF-DHZHZOJOSA-N 191.186 1.264 30 50 ADEA C=CC(=O)CC 1574309 JLIDVCMBCGBIEY-UHFFFAOYSA-N 84.118 1.152 30 50 ADEA endogenous,in-man CC(C)=NN=C(C)C 4529187 PFLUPZGCTVGDLV-UHFFFAOYSA-N 112.176 1.863 30 50 ADEA COc1ccc(/C(C)=N/O)cc1O 4530681 SBTRTFJECLENDF-UXBLZVDNSA-N 181.191 1.599 30 50 ADEA Cc1nnc(SCC#N)s1 4740047 DDBHPPLLULBDFP-UHFFFAOYSA-N 171.250 1.462 30 50 ADEA Cc1ccc(C/C(N)=N/O)cc1 8302615 CKMSCSXWLFGEGO-UHFFFAOYSA-N 164.208 1.284 30 50 ADEA C/C(=N\O)[C@@H]1C[C@H](CC(=O)O)C1(C)C 12417345 INCRTJCZZQLOSX-GKTFBYNNSA-N 199.250 1.974 30 50 ADEA in-vitro O/N=C1/CCCCC[C@H]1NO 17248943 KLLYZCXVMQVVFP-JKUJOVPDSA-N 158.201 1.128 30 50 ADEA N#Cc1ccc2nc(N)oc2c1 97757406 DKVFUVHAXZPHRG-UHFFFAOYSA-N 159.148 1.282 30 50 ADEA N#Cc1ccccc1C1(N)CCC1 238568577 QODMMEKUPJBHNP-UHFFFAOYSA-N 172.231 1.896 30 50 ADEA O=C1C=C(O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C12CC2 257355754 CMURMPKZONMJOW-JJHYMCDRSA-N 188.226 1.839 30 50 ADEA N#CCC1(N)CCCC1 84327144 KMZIDSDDZXMWPC-UHFFFAOYSA-N 124.187 1.172 30 50 ADEA in-vitro O=C1C=C[C@@H]2CC[C@@H]12 96061910 ITMJFAVBAXNCRW-NTSWFWBYSA-N 108.140 1.152 30 50 ADEA C/C(O)=C\[C@@H](C)C(C#N)C#N 101134166 OFTBXIWIPBMBKA-BTJAISLDSA-N 150.181 1.748 30 50 ADEA O=C[C@H]1Cc2cc(Cl)ccc2C1=O 127687055 JTZVSLMCRXHHPD-SSDOTTSWSA-N 194.617 1.894 30 50 ADEA CC(=NO)c1ccccc1O 242543435 JZXBPZWZZOXDFB-UHFFFAOYSA-N 151.165 1.590 30 50 ADEA COc1ccccc1[C@@]1(C)O[C@H]1C#N 306296142 BYTSPOZCECMTGV-WDEREUQCSA-N 189.214 1.833 30 50 ADEA CN(C)/C=C/C(=O)c1nccs1 142620 GZSQWEHWKBBIEM-HWKANZROSA-N 182.248 1.401 30 50 ADEA in-vitro C#Cc1ccc(O)cc1 2555301 HLXJEKPLQLVJGK-UHFFFAOYSA-N 118.135 1.374 30 50 ADEA [N-]=[N+]=C1C(=O)C=Cc2ccccc21 5759599 BTCVCCDIQBKFGH-UHFFFAOYSA-N 170.171 1.301 30 50 ADEA C/C(=N\O)C(F)(F)F 14628482 QBGAUYNVSUJLTH-FARCUNLSSA-N 127.065 1.399 30 50 ADEA in-vitro CC1=C(O)C(=O)CC1 21300156 CFAKWWQIUFSQFU-UHFFFAOYSA-N 112.128 1.181 30 50 ADEA in-vitro,metabolite N#Cc1cccc(C#N)c1F 34317434 IFPAXLQMTRSDNM-UHFFFAOYSA-N 146.124 1.569 30 50 ADEA OCC#Cc1cnc2ccoc2c1 39961369 WDLPHXMCBCZIAL-UHFFFAOYSA-N 173.171 1.172 30 50 ADEA in-vitro C/N=C/c1ccc(C(=O)OC)cc1 138822211 JYPXJDMPLLXEGD-YRNVUSSQSA-N 177.203 1.522 30 50 ADEA C=C[C@@](C)(O)CCC[C@@H](C)C(=O)O 143880954 KRHSUSNBQYIYPF-PSASIEDQSA-N 186.251 1.814 30 50 ADEA C[C@]1(c2ccccc2F)O[C@H]1C#N 307677872 MRWVAIIDQIPNLV-VHSXEESVSA-N 177.178 1.963 30 50 ADEA O=CC1([C@@H]2CCCO2)CCC1 686731101 WIRMANYNYMCPKO-QMMMGPOBSA-N 154.209 1.535 30 50 ADEA C=CCCCCO 1845660 UIZVMOZAXAMASY-UHFFFAOYSA-N 100.161 1.335 30 50 ADEA C=C(C)[C@@H](O)CC[C@@H](O)C(=C)C 3132385 WHADXGQXPFQETJ-AOOOYVTPSA-N 170.252 1.641 30 50 ADEA CCCCCCCNC(=O)CC#N 100314133 GSWGIMFYYVRCCH-UHFFFAOYSA-N 182.267 1.987 30 50 ADEA in-vitro O=C1C=C[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 144867713 USCIQHADNYEBHX-OORONAJNSA-N 146.189 1.564 30 50 ADEA CCOC1(C=O)CCCC1 238315587 ZZURGOUTZPDQHM-UHFFFAOYSA-N 142.198 1.535 30 50 ADEA N#C[C@@]12[C@@H]3[C@@H]4[C@H]5C[C@@H]6O[C@H]4[C@H]([C@H]6[C@@H]51)[C@@H]32 257355550 BEFDSRZPVHRTSU-QDFSABTESA-N 185.226 1.035 30 50 ADEA CC(C)(C)OC(=O)N[C@H]1C[C@H](C#N)C1 1535646202 QCUKEYZJVYABFL-ZKCHVHJHSA-N 196.250 1.813 30 50 ADEA C[C@@]12CCCC[C@H]1O2 1724635 FIEKVYPYFQSFTP-RNFRBKRXSA-N 112.172 1.718 30 50 ADEA in-vitro C/C(N)=N/Cc1ccccc1 3606193 TVGAZFIPLVKCJM-UHFFFAOYSA-N 148.209 1.564 30 50 ADEA in-vivo O=CCc1cccs1 19729366 JTGKLBDOZYMAEA-UHFFFAOYSA-N 126.180 1.490 30 50 ADEA in-vitro O=C(C1=COCCC1)C(F)F 160032043 DHRWTKCAKZZFGR-UHFFFAOYSA-N 162.135 1.515 30 50 ADEA in-vitro CCC(=O)O[C@H]1CCC[C@H]1C#N 212223537 OQFIEFZZPYTTCS-YUMQZZPRSA-N 167.208 1.632 30 50 ADEA CCOC(=O)c1csc(CC#N)n1 308129 JNTAHYMCNUOHBN-UHFFFAOYSA-N 196.231 1.386 30 50 ADEA in-vitro C#CCN[C@H](C)Cc1ccccc1 2564446 UUFAJPMQSFXDFR-LLVKDONJSA-N 173.259 1.840 30 50 ADEA in-vitro N#CCC(=O)NC1CCCCCC1 4611732 KHOBYMKDHBZKGM-UHFFFAOYSA-N 180.251 1.739 30 50 ADEA in-vitro N#Cc1cc(N2CCCC2)ccn1 34333494 WHINRMKPWMUVEJ-UHFFFAOYSA-N 173.219 1.553 30 50 ADEA in-vitro N#Cc1cc(F)nc(N2CCCC2)c1 39961272 DYIHMZYCJAYFFU-UHFFFAOYSA-N 191.209 1.693 30 50 ADEA in-vitro COc1ccnc(C)c1C#N 44138635 KRTWOHWOEVBOBD-UHFFFAOYSA-N 148.165 1.270 30 50 ADEA in-vitro Cc1cccc2c(C#N)n[nH]c12 44563510 NSVPZOOFKLCZAI-UHFFFAOYSA-N 157.176 1.743 30 50 ADEA in-vitro OC[C@H]1[C@H]2CCC#CCC[C@@H]12 101404073 NSVXZMGWYBICRW-ILWJIGKKSA-N 150.221 1.418 30 50 ADEA N#C[C@H]1Cc2ccccc2CCC1=O 1698834 OAAKNLNDAZBKDX-LLVKDONJSA-N 185.226 1.884 30 50 ADEA C=C[C@]1(C)CC[C@H](O)C(C)(C)O1 2007585 BCTBAGTXFYWYMW-WCBMZHEXSA-N 170.252 1.881 30 50 ADEA endogenous,in-man Cc1ccccc1C(=O)NCCC#N 5711581 YRCAJLIIKLXXJW-UHFFFAOYSA-N 188.230 1.639 30 50 ADEA C/C=C/C(=O)CC 100011250 FEWIGMWODIRUJM-HWKANZROSA-N 98.145 1.542 30 50 ADEA endogenous,in-man N#CC[C@@H]1CCCCC12OCCO2 224204463 BILBEGYQLJKWAV-VIFPVBQESA-N 181.235 1.833 30 50 ADEA O=C[C@H]1[C@@H]2[C@@H]1CCC2(F)F 1775956380 UHCMIEIYYCDFCG-PBXRRBTRSA-N 146.136 1.477 30 50 ADEA C/C(=N\O)c1ccccc1C(=O)O 494214 HRCAILHWVPAPRE-UXBLZVDNSA-N 179.175 1.583 30 50 ADEA C=C[C@@H](O)C(C)C 1615748 SZKVYEHTIWILMA-ZCFIWIBFSA-N 100.161 1.189 30 50 ADEA CC(C)(C)OC(=O)C(C)(C)[N+](=O)[O-] 2141658 ARUQUOQAOGPTLW-UHFFFAOYSA-N 189.211 1.383 30 50 ADEA C#C[C@@H]1CCN(C(=O)OC(C)(C)C)C1 75629397 KTDGOUSDBBFBRO-SECBINFHSA-N 195.262 1.877 30 50 ADEA in-vitro CC(=O)c1ccc([N+](=O)[O-])c(C#N)c1 85210449 SRKUTGLZOMIYJD-UHFFFAOYSA-N 190.158 1.669 30 50 ADEA O=C[C@@H]1C[C@H]1C(F)(F)F 109916421 HUVJEFUEIFDUPF-IUYQGCFVSA-N 138.088 1.384 30 50 ADEA OC1(C[C@@H]2CO2)CCCCC1 137038239 WLBSIGOAHDUAQJ-MRVPVSSYSA-N 156.225 1.471 30 50 ADEA C[C@H](O)/C=C/B1OC(C)(C)C(C)(C)O1 195917794 FTMZSELHFLRJHW-CZEYKFRCSA-N 198.071 1.555 30 50 ADEA Cc1nc(O)c(C#N)c(C)c1[N+](=O)[O-] 8648799 BRVIZBAZAJBTFY-UHFFFAOYSA-N 193.162 1.184 30 50 ADEA C#Cc1ccc(C)nc1 32297205 NKVINJAPLKEYQS-UHFFFAOYSA-N 117.151 1.371 30 50 ADEA in-vitro N#Cc1cccc(O)c1Cl 39125555 DERLNEQRYBEGFW-UHFFFAOYSA-N 153.568 1.917 30 50 ADEA CS(=O)(=O)c1ccccc1[C@@H]1CO1 1536210047 FFHMSWBJPYBIRJ-QMMMGPOBSA-N 198.243 1.161 30 50 ADEA C#CCNC1CCCCC1 2193161 PDZCAXWOOIGGAM-UHFFFAOYSA-N 137.226 1.542 30 50 ADEA in-vitro N#Cc1cc(C(=O)O)ccc1F 2243241 JMHGATOBRPWPBZ-UHFFFAOYSA-N 165.123 1.396 30 50 ADEA in-vitro CNc1ccc(C#N)cc1 2565984 JEDXDYXIRZOEKG-UHFFFAOYSA-N 132.166 1.600 30 50 ADEA in-vitro O/N=C/c1ccc2cccc(O)c2n1 100482649 QTVCYMRHAGWXMB-IZZDOVSWSA-N 188.186 1.749 30 50 ADEA biogenic N#Cc1cncc(F)c1Cl 115568553 ADWNZVMFRDVHBL-UHFFFAOYSA-N 156.547 1.746 30 50 ADEA N#CC1(c2ncccc2F)CC(=O)C1 166226480 MZLXAQCGNKZLQA-UHFFFAOYSA-N 190.177 1.345 30 50 ADEA in-vitro C#C[C@@]1(O)C[C@H]2CC[C@H]1C2 250633161 DOBPSJXGDUDHTH-XHNCKOQMSA-N 136.194 1.171 30 50 ADEA N#CCc1cccc2c1CCNC2 261259916 DYHGUAKWNCFCBU-UHFFFAOYSA-N 172.231 1.398 30 50 ADEA N#Cc1ccc(Cl)nc1 166496 ORIQLMBUPMABDV-UHFFFAOYSA-N 138.557 1.607 30 50 ADEA in-vitro O=C(C[n+]1cc[nH]c1)c1ccccc1 2854244 CVJNXVLQSKPUGP-UHFFFAOYSA-O 187.222 1.185 30 50 ADEA CCOC(=O)CCCCCC=O 5650549 SQOMZPCAODNNSO-UHFFFAOYSA-N 172.224 1.699 30 50 ADEA O=C1CC(=O)C(Cl)=C1Cl 100488753 ZMDBOAVLPMABSU-UHFFFAOYSA-N 164.975 1.218 30 50 ADEA N#Cc1nccc(C(F)(F)F)n1 112954869 UWOVBBYTTDZNSP-UHFFFAOYSA-N 173.097 1.367 30 50 ADEA CC(C)(C#N)c1ncc(C=O)s1 144119046 IVVXYSDKQBNZQB-UHFFFAOYSA-N 180.232 1.757 30 50 ADEA CC1(C)OB(CCCO)OC1(C)C 215972399 MAYZZFFCKGWZDA-UHFFFAOYSA-N 186.060 1.461 30 50 ADEA O=CC1CC2(CC(F)C2)C1 1857787113 HEFVUAONYLKUNY-UHFFFAOYSA-N 142.173 1.714 30 50 ADEA N#Cc1cc(F)ccc1O 36533626 MWLKQSIMPLORKX-UHFFFAOYSA-N 137.113 1.403 30 50 ADEA in-vitro COC(=O)[C@@H]1C(=O)C(C)=C(O)C[C@H]1C 100808680 GFNOFMNCSZAQSM-XRGYYRRGSA-N 198.218 1.217 30 50 ADEA N#Cc1ccc([S@](=O)O)cc1 116589628 IXGVZDQAFNJLNE-UHFFFAOYSA-N 167.189 1.139 30 50 ADEA CC1(C)C[C@]1(C#N)C(=O)O 145100125 JASPGQAZRAUKQJ-ZETCQYMHSA-N 139.154 1.011 30 50 ADEA O/N=C/c1cc(Cl)co1 257173107 CTCLTHLPSFPLCK-FARCUNLSSA-N 145.545 1.741 30 50 ADEA C#CCN1CCCC[C@@H]1COC 306905990 YCKAHDMOSPFQLM-SNVBAGLBSA-N 167.252 1.121 30 50 ADEA CC(C)(C)OC(=O)N1CC[C@H](C=O)C1 1436153 DWLADVOODHZCFV-QMMMGPOBSA-N 199.250 1.442 30 50 ADEA in-vitro O=CC1(C(F)F)CCC1 213572758 ZDIXAXQAYLPDBT-UHFFFAOYSA-N 134.125 1.621 30 50 ADEA CN(C)c1c(F)cccc1C#N 259580437 XKCUJGPJTPRQTI-UHFFFAOYSA-N 164.183 1.763 30 50 ADEA C[C@]1(c2ccccc2F)O[C@@H]1C#N 307677870 MRWVAIIDQIPNLV-NXEZZACHSA-N 177.178 1.963 30 50 ADEA N#Cc1cc(Br)ccc1N 730504 OATYCBHROMXWJO-UHFFFAOYSA-N 197.035 1.903 30 50 ADEA in-vitro CCCCC#N 2041071 RFFFKMOABOFIDF-UHFFFAOYSA-N 83.134 1.700 30 50 ADEA endogenous,in-man C=CCN1C2=NCCN2c2ccccc21 2472486 QBCIIHICGSPJPZ-UHFFFAOYSA-N 199.257 1.869 30 50 ADEA Cc1oc(N)c(C#N)c1C 2564793 ACHDPRAJHGRGDC-UHFFFAOYSA-N 136.154 1.350 30 50 ADEA in-vitro C#CCOCc1ccccc1 4291231 PAQVEXAFKDWGOT-UHFFFAOYSA-N 146.189 1.836 30 50 ADEA in-vitro Cc1ccc([C@@H](C#N)N(C)C)o1 34929002 ULNIHHSWBRVGMV-MRVPVSSYSA-N 164.208 1.714 30 50 ADEA CC(C)(C)OC(=O)NC1(C=O)CC1 38583723 ACMHCEYCNRURST-UHFFFAOYSA-N 185.223 1.243 30 50 ADEA in-vitro C=C[C@H](C)[C@@H](O)C=C 44143817 YOMWMUYNRRPMGP-BQBZGAKWSA-N 112.172 1.355 30 50 ADEA COc1cc(/C=N/O)cc(OC)c1O 95627756 HWNAFGCZZCDVBB-BJMVGYQFSA-N 197.190 1.218 30 50 ADEA CC[C@@H](CO)Nc1ccc(C#N)nc1 131878453 DVFAHWSVSLEXOS-QMMMGPOBSA-N 191.234 1.136 30 50 ADEA C=CB1O[C@H](C)CC(C)(C)O1 169743042 LFOAVJXWGLVDDI-SSDOTTSWSA-N 154.018 1.804 30 50 ADEA C#Cc1ccc(C2CC2)cn1 208333775 QIVZNLGRLIJKKW-UHFFFAOYSA-N 143.189 1.940 30 50 ADEA O=CC1([C@@H]2CCCO2)CC1 686746522 LOJKLQBXKGPDPB-ZETCQYMHSA-N 140.182 1.145 30 50 ADEA CC(C)/C=C1/COCC1=O 1535639489 GDLRRGUAFXEVPG-CLTKARDFSA-N 140.182 1.168 30 50 ADEA C[C@H](O)C#Cc1ccccc1 3882637 JYOZFNMFSVAZAW-VIFPVBQESA-N 146.189 1.419 30 50 ADEA CN(C)/C=N/C(C)(C)C 4529384 PHNRCFCIKPZSFS-SOFGYWHQSA-N 128.219 1.375 30 50 ADEA in-vitro N/C(S)=N/N=C/c1ccccc1 17949002 UYHCMAZIKNVDSX-UXBLZVDNSA-N 179.248 1.265 30 50 ADEA biogenic C1=C[C@H]2O[C@@H]2CCC1 113000019 AICQGEJAVPVHGQ-RNFRBKRXSA-N 110.156 1.494 30 50 ADEA O=CC#CCCO[C@@H]1CCCCO1 196558782 PCWRXIRXECXUJN-JTQLQIEISA-N 182.219 1.122 30 50 ADEA N#CCc1ccccc1[N+](=O)[O-] 1654178 YPRFCQAWSNWRLM-UHFFFAOYSA-N 162.148 1.661 30 50 ADEA in-vitro Cc1ccc([N+](=O)[O-])c(C#N)c1 3137040 USQNWFKYQFQGLB-UHFFFAOYSA-N 162.148 1.775 30 50 ADEA in-vitro COc1ccc(/C(C)=N/O)c(OC)c1 4947975 OBCGXYPKGONMMZ-YRNVUSSQSA-N 195.218 1.902 30 50 ADEA O=C1C=CC[C@H]2C[C@H]2CC1 18769573 WJRLSGWVMYQFRO-JGVFFNPUSA-N 136.194 1.932 30 50 ADEA CC(C)(N)c1ccc(C#N)cc1 49582064 OOSCSCBYFWCCDC-UHFFFAOYSA-N 160.220 1.752 30 50 ADEA O=C1C=CCCCC=C1 100072841 HEDBDDAUWRQANO-UHFFFAOYSA-N 122.167 1.852 30 50 ADEA N#CC[C@H]1C(=O)Nc2ccccc21 100098617 HGYKSFCCBATMSI-MRVPVSSYSA-N 172.187 1.636 30 50 ADEA in-vitro CN(C)CC#C[Si](C)(C)C 170161161 WBTVHKPKPPGIDH-UHFFFAOYSA-N 155.317 1.429 30 50 ADEA O=C1C=C2CCOC[C@H]2CC1 196788561 VVTXBQICDZEGQP-MRVPVSSYSA-N 152.193 1.312 30 50 ADEA Cn1nccc1[C@@H]1OCCC[C@H]1C=O 307216286 TXXSTIZMKHZDTD-WCBMZHEXSA-N 194.234 1.087 30 50 ADEA N#Cc1cc(F)c(NN)cc1F 2540262 PCCAOKUPWXCHHG-UHFFFAOYSA-N 169.134 1.122 30 50 ADEA C[C@@H]1CC=CC[C@@H]1C=O 4783035 BOPCAWBPVSVBMM-HTQZYQBOSA-N 124.183 1.788 30 50 ADEA N#CC1(N2CCNCC2)CCCCC1 19803366 COPVGSODXBYSPF-UHFFFAOYSA-N 193.294 1.118 30 50 ADEA in-vitro CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2O[C@@H]2C1 113901869 GUVWHGMHXIFPGI-RNLVFQAGSA-N 199.250 1.441 30 50 ADEA N#Cc1c[nH]nc1C(F)F 722106483 KJHBRFKCVIKKMB-UHFFFAOYSA-N 143.096 1.219 30 50 ADEA CN(C)c1ccccc1C#N 1740547 OEULOFHGYOFYEC-UHFFFAOYSA-N 146.193 1.624 30 50 ADEA in-vitro C#Cc1ccc(C(C)=O)cc1 2541493 WHFPFLKZXFBCSO-UHFFFAOYSA-N 144.173 1.871 30 50 ADEA C(#Cc1ccncc1)c1ccncc1 13212876 SPKCEACOZLCRSV-UHFFFAOYSA-N 180.210 1.876 30 50 ADEA in-vitro CC(=O)/C=N\Nc1ccccc1 100437589 PWELTGGNVDVIGR-YFHOEESVSA-N 162.192 1.673 30 50 ADEA C[N+](C)(C)c1cccc(C(=O)NO)c1 398545 FLXBPUBPQPEGFH-UHFFFAOYSA-O 195.242 1.002 30 50 ADEA COc1ccc(F)cc1C#N 403448 XNCVSNKXADJGOG-UHFFFAOYSA-N 151.140 1.706 30 50 ADEA in-vitro CC[C@H](C=O)C(C)C 2164698 SHGPBDQRELYPLO-SSDOTTSWSA-N 114.188 1.868 30 50 ADEA in-vitro C#Cc1ccc(NS(C)(=O)=O)cc1 3997424 UCHWGULVMAZIMT-UHFFFAOYSA-N 195.243 1.039 30 50 ADEA Cc1n[nH]c2c1/C(=N/N)CC(C)(C)C2 13510916 GZUGKUWLSNFCMR-KPKJPENVSA-N 192.266 1.353 30 50 ADEA C#CCN(CCC)CCC 19594772 ATTMKPWGJILFFV-UHFFFAOYSA-N 139.242 1.742 30 50 ADEA in-vitro N#Cc1ccc2[nH]ncc2c1F 39088880 WGOKYACZRGAYOZ-UHFFFAOYSA-N 161.139 1.574 30 50 ADEA in-vitro COC(=O)C#Cc1ccccc1 405068 JFGWPXKGINUNDH-UHFFFAOYSA-N 160.172 1.211 30 50 ADEA FC(F)C(F)(F)COC[C@@H]1CO1 2515998 DATKALAKXGFGPI-SCSAIBSYSA-N 188.120 1.302 30 50 ADEA in-vitro CCN(/C=C/C(=O)C(F)(F)F)CC 2577565 QKPHMBNBSBNCJN-AATRIKPKSA-N 195.184 1.973 30 50 ADEA in-vitro Cc1cc(C#N)ccc1S(C)(=O)=O 97756627 RHHUGUBSIDVXEI-UHFFFAOYSA-N 195.243 1.270 30 50 ADEA N#Cc1cncc(Cl)c1F 165561975 SAMAFQRWERWCTJ-UHFFFAOYSA-N 156.547 1.746 30 50 ADEA COCC#CB1OC(C)(C)C(C)(C)O1 169904179 BJDZPOHVHLSGDP-UHFFFAOYSA-N 196.055 1.268 30 50 ADEA in-vitro N#Cc1cc(F)cc(F)c1 156994 CQXZSEXZQVKCHW-UHFFFAOYSA-N 139.104 1.836 30 50 ADEA in-vitro CC1(C)C=CC(=O)CC1 4262417 HAUNPYVLVAIUOO-UHFFFAOYSA-N 124.183 1.932 30 50 ADEA in-vitro CC(C)N1CCC(C=O)CC1 19090831 NQCIDPPGMMMYBU-UHFFFAOYSA-N 155.241 1.306 30 50 ADEA C=CCCCCC(=O)OC 32223283 RCMPWMPPJYBDKR-UHFFFAOYSA-N 142.198 1.906 30 50 ADEA O=CC[C@@H]1CC1(Cl)Cl 147825015 FNJZHJWCFPTAAU-SCSAIBSYSA-N 153.008 1.769 30 50 ADEA Cn1cnc(Br)c1C#N 211838392 VXBCJVPQROXYNY-UHFFFAOYSA-N 186.012 1.054 30 50 ADEA C1CC1CC[C@@H]1CO1 223135732 KILGRRVMDLCEQN-SSDOTTSWSA-N 112.172 1.575 30 50 ADEA C#Cc1nc(Cl)nc2[nH]ccc12 223726953 FVTPPKQFMIGOHA-UHFFFAOYSA-N 177.594 1.593 30 50 ADEA COc1cccc([C@@]2(C)O[C@@H]2C#N)c1 306554161 KBPMNTFAXVKCDP-GHMZBOCLSA-N 189.214 1.833 30 50 ADEA C=C[C@@H]1CCN(C(=O)CSC)C1 1857695873 CCDPQKUOFWQFHA-MRVPVSSYSA-N 185.292 1.384 30 50 ADEA CCN(CC)CC(C)(C)C=O 1683617 AAHIYAKUVPMLMX-UHFFFAOYSA-N 157.257 1.553 30 50 ADEA in-vitro ON=C1CCCC[C@H]1N1CCCC1 255981824 JSTVMSJJYIKISG-SNVBAGLBSA-N 182.267 1.855 30 50 ADEA CCC#CC#CCC 1729078 LILZEAJBVQOINI-UHFFFAOYSA-N 106.168 1.813 30 50 ADEA in-vitro C[C@@H](C#N)NC(=O)OC(C)(C)C 2243520 RPKPFOKNXKRFTD-LURJTMIESA-N 170.212 1.423 30 50 ADEA in-vitro C/C(=N\Nc1ccccc1)C(=O)O 12362624 CSTSUTMIORLRIN-JXMROGBWSA-N 178.191 1.559 30 50 ADEA C/[N+]([O-])=C\c1ccccc1 33342873 AKVBBQCAQAJLKM-VQHVLOKHSA-N 135.166 1.246 30 50 ADEA Cc1ccc(C(C)(C)NCC#N)cn1 307077183 GEPGOQOIJKBUTO-UHFFFAOYSA-N 189.262 1.738 30 50 ADEA C=C(C)C#CCN(CCO)C(C)C 1710096 WDHLKXMYGUVBDC-UHFFFAOYSA-N 181.279 1.269 30 50 ADEA C=CCC1=C(C)[C@@H](O)CC1=O 4794961 KZYVOZABVXLALY-QMMMGPOBSA-N 152.193 1.213 30 50 ADEA Cn1ccc(-c2ccc(C#N)cc2)n1 12370176 OGJIPYGVYSEOQL-UHFFFAOYSA-N 183.214 1.959 30 50 ADEA in-vitro C=C[C@@H](CC)OC(C)=O 32175746 MRLKTTBPWZXARX-ZETCQYMHSA-N 128.171 1.514 30 50 ADEA in-vitro CC/C(C)=N/O 100025545 WHIVNJATOVLWBW-SNAWJCMRSA-N 87.122 1.247 30 50 ADEA COC(=O)C12CCC(C#N)(CC1)C2 200397158 OLOUMYRZRPISKZ-UHFFFAOYSA-N 179.219 1.633 30 50 ADEA CCCCS 4706588 WQAQPCDUOCURKW-UHFFFAOYSA-N 90.191 1.716 30 50 ADEA endogenous,in-man N#Cc1cccc(OCC(=O)O)c1 19270353 UXBVJOUILGIGHW-UHFFFAOYSA-N 177.159 1.022 30 50 ADEA in-vitro C#C[C@H]1CCCOC1 91365483 DTLSLEAJHZFBHX-ZETCQYMHSA-N 110.156 1.046 30 50 ADEA O=C(O)c1cc2c(o1)CCC/C2=N/O 100233248 RSOVEXHEJLZMQS-POHAHGRESA-N 195.174 1.492 30 50 ADEA Cc1cn2c(C#N)c(C)nc2s1 212972718 WXNLQCKCFVEAJN-UHFFFAOYSA-N 177.232 1.884 30 50 ADEA in-vitro C=C1CNC2(CCC2)C1 261508064 PJLBAZQFHAEUMU-UHFFFAOYSA-N 123.199 1.459 30 50 ADEA N#CCN1CCC[C@H]1[C@@H]1CCCO1 306853065 SQAZCVRACZDMMC-UWVGGRQHSA-N 180.251 1.153 30 50 ADEA C[C@@H]1[C@H](C=O)[C@H]1C1CC1 307446740 XCQPMRZCCKATIP-MHSYXAOVSA-N 124.183 1.477 30 50 ADEA O=C1C=CC(=NCl)C=C1 1555531 ITUYMTWJWYTELW-UHFFFAOYSA-N 141.557 1.276 30 50 ADEA O=CCCc1ccccc1CO 39120399 DGXJFWKTQWIKTR-UHFFFAOYSA-N 164.204 1.310 30 50 ADEA in-vitro C#Cc1cc(C)nc(Cl)n1 1536214805 RHFKWGDBLPCSIM-UHFFFAOYSA-N 152.584 1.420 30 50 ADEA O=C1C=C(Cl)C(=O)C(Cl)=C1 155115 JCARTGJGWCGSSU-UHFFFAOYSA-N 176.986 1.384 30 50 ADEA in-vitro C=C(CC)C(=O)OC 1841388 JKJJSJJGBZXUQV-UHFFFAOYSA-N 114.144 1.126 30 50 ADEA in-vitro CCOc1ccc(C#N)cn1 19436059 RBOHCYKUZOVCGH-UHFFFAOYSA-N 148.165 1.352 30 50 ADEA Cc1c(C#N)c(N)nc2ccccc12 25480700 DXXUIIMDJKUSES-UHFFFAOYSA-N 183.214 1.997 30 50 ADEA in-vitro N#Cc1c(F)cc(C(=O)O)cc1F 238646221 ANKDONHOKXFXPO-UHFFFAOYSA-N 183.113 1.535 30 50 ADEA in-vitro C[C@@H]1CCC(=O)C[C@H]1N(C)CCC#N 725360177 IIVAROSWETVTCT-MWLCHTKSSA-N 194.278 1.590 30 50 ADEA C#CC1(OC(N)=O)CCCCC1 1385 GXRZIMHKGDIBEW-UHFFFAOYSA-N 167.208 1.418 30 50 ADEA world CC/C(=N\O)c1ccccc1O 159217 JJMSLHJQXBZCAI-CSKARUKUSA-N 165.192 1.981 30 50 ADEA CCCCC#CCCO 1694314 LRZGRGVRZSDRTK-UHFFFAOYSA-N 126.199 1.562 30 50 ADEA C=CCCCC[C@@H](O)CO 4529143 UXGHWJFURBQKCJ-MRVPVSSYSA-N 144.214 1.086 30 50 ADEA in-vitro CC(=O)O/N=C(/C)c1ccccc1O 17195613 IDGZAIMNRXPJNW-XFFZJAGNSA-N 193.202 1.679 30 50 ADEA CCOc1ccc(C#N)cc1[N+](=O)[O-] 40544997 XDCQTSACCVHBIC-UHFFFAOYSA-N 192.174 1.865 30 50 ADEA Cc1cc(F)c(C#N)cc1N 219441169 GPWZGVIWTGDEMY-UHFFFAOYSA-N 150.156 1.588 30 50 ADEA N#Cc1ccc(Br)nc1N 306738997 BCVWKGMKRRXRHY-UHFFFAOYSA-N 198.023 1.298 30 50 ADEA N#Cc1ccc(C(F)(F)F)cn1 1463603 WDSCJULUXJSJOX-UHFFFAOYSA-N 172.109 1.972 30 50 ADEA C#CCCCCC#C 1667491 DSOJWVLXZNRKCS-UHFFFAOYSA-N 106.168 1.813 30 50 ADEA in-vitro N#Cc1cccc(N)c1[N+](=O)[O-] 82046553 VVLXEASYKMQILM-UHFFFAOYSA-N 163.136 1.049 30 50 ADEA Oc1cccc2c1C[C@H]1O[C@@H]1C2 139097965 PBXHQVCPIWPYOZ-NXEZZACHSA-N 162.188 1.258 30 50 ADEA CCOC(=O)[C@]1(C#N)C[C@H]1C 160903796 ASZXZUYRVBRICN-SVRRBLITSA-N 153.181 1.099 30 50 ADEA COC(=O)COc1ccc(C#N)cc1 1425998 MAVSETCJUQQWBN-UHFFFAOYSA-N 191.186 1.110 30 50 ADEA in-vitro C[N+](C)(C)CC(=O)Nc1ccccc1 2015376 PVTQEUUYCOYHPV-UHFFFAOYSA-O 193.270 1.331 30 50 ADEA in-vitro C=CCO[C@@H](C)C=C 39278649 XEUZTNGBNIEKAX-ZETCQYMHSA-N 112.172 1.764 30 50 ADEA C#CC1CCOCC1 72194084 BMYOVGRZKOKXMG-UHFFFAOYSA-N 110.156 1.046 30 50 ADEA in-vitro C#C[C@@H]1CCCCNC1 584883712 LYESWDLOQAMKCT-MRVPVSSYSA-N 123.199 1.009 30 50 ADEA O=C(NO)c1cccc2ccccc12 4706544 JRZGPWOEHDOVMC-UHFFFAOYSA-N 187.198 1.959 30 50 ADEA in-vivo C#CCCOCCC(=O)OC(C)(C)C 616568241 NXVOMDPNTSWTMT-UHFFFAOYSA-N 198.262 1.758 30 50 ADEA N#Cc1ccc(-c2ncc[nH]2)cc1 337677 ISJCKCQDMBPKML-UHFFFAOYSA-N 169.187 1.948 30 50 ADEA in-vitro CCCCC#CC(=O)O 1565359 UEERQXQKEJPYBR-UHFFFAOYSA-N 126.155 1.265 30 50 ADEA in-vitro C=CCNC(=O)NCCCC 2170925 YEQOXGOQVWKVJF-UHFFFAOYSA-N 156.229 1.272 30 50 ADEA C#C[C@](C)(O)CC/C=C(\C)CO 25624138 RXWGDTVJGRJDLD-ZKXNXJMVSA-N 168.236 1.089 30 50 ADEA CCCC[C@H](N)CCC=O 113421400 ORVSGWYSBVGNHO-QMMMGPOBSA-N 143.230 1.483 30 50 ADEA Cc1ccc(C=NO)cc1 252370129 SRNDYVBEUZSFEZ-UHFFFAOYSA-N 135.166 1.803 30 50 ADEA CCCN(C)C(=O)C[C@@H](C)C#N 253393426 GQZGTPKDTITOIO-MRVPVSSYSA-N 168.240 1.405 30 50 ADEA N#CC1(Cc2ccccn2)CC1 259213542 RBTCUVFXAMWPKO-UHFFFAOYSA-N 158.204 1.928 30 50 ADEA COc1ccc([C@@]2(C)O[C@H]2C#N)cc1 306924176 IMOXLRIWRHYLMM-WDEREUQCSA-N 189.214 1.833 30 50 ADEA N#C[C@@]1(C(=O)O)C[C@@H]1C(F)(F)F 1535476083 PKJHRVSFVVXNMT-UCORVYFPSA-N 179.097 1.163 30 50 ADEA C#Cc1ccc(N)cc1 2534484 JXYITCJMBRETQX-UHFFFAOYSA-N 117.151 1.250 30 50 ADEA in-vitro N#CCC(F)(F)F 8698313 WDGHUZCUXKJUJQ-UHFFFAOYSA-N 109.050 1.462 30 50 ADEA in-vitro CC1=C(N2CCCC2)CCC1=O 39399890 ZJUWVCPWYGFQMS-UHFFFAOYSA-N 165.236 1.719 30 50 ADEA COc1ccnc(Cl)c1C#N 1381998 MOKUXMQJIYHZCA-UHFFFAOYSA-N 168.583 1.615 30 50 ADEA in-vitro N#CC[C@H](O)c1ccccc1 5934403 HILDHWAXSORHRZ-VIFPVBQESA-N 147.177 1.634 30 50 ADEA in-vitro C=CCNC(=O)c1cccc(C#N)c1 19481983 OFXAULPDTNEWIZ-UHFFFAOYSA-N 186.214 1.474 30 50 ADEA in-vitro N#Cc1ccc(C(F)(F)F)nc1N 26461729 MFPSSYSUIOLNLO-UHFFFAOYSA-N 187.124 1.554 30 50 ADEA in-vitro CC1=CC[C@@H]2C(=O)C=CC(=O)[C@H]2C1 1702721 NHJJSOMKTLLJIX-IUCAKERBSA-N 176.215 1.667 30 50 ADEA CCCOS(=O)(=O)OCCC 1846008 JYCKNDWZDXGNBW-UHFFFAOYSA-N 182.241 1.084 30 50 ADEA in-vitro CC(C)Nc1ccc(C#N)cn1 19504322 RADFWCOXMVHXNV-UHFFFAOYSA-N 161.208 1.774 30 50 ADEA CC(C)(C)OC(=O)N1CC[C@H]1C=O 2511702 UEGGEIJWHPDPLL-ZETCQYMHSA-N 185.223 1.195 30 50 ADEA in-vitro CCc1cc(C#N)ccc1N 4240228 YOHLABDNVQLZIA-UHFFFAOYSA-N 146.193 1.703 30 50 ADEA in-vitro CCN(N=C(C)C)C(=S)NC 164964749 UCZHUTCPIQJABJ-UHFFFAOYSA-N 173.285 1.208 30 50 ADEA CCOC(=O)c1ccc(C#N)cc1 404391 JLSSWDFCYXSLQX-UHFFFAOYSA-N 175.187 1.735 30 50 ADEA in-vitro CCN(CC)CC#CC(O)(CC)CC 2493674 JOORJSBZXYGQKN-UHFFFAOYSA-N 197.322 1.883 30 50 ADEA O=C1C=CCCCC1 4528558 WZCRDVTWUYLPTR-UHFFFAOYSA-N 110.156 1.686 30 50 ADEA in-vitro C=CC[C@](C)(O)C(F)(F)F 8698318 LKWZHVSATIWGLH-YFKPBYRVSA-N 154.131 1.876 30 50 ADEA in-vitro CO/N=C/c1ccsc1 97756643 MQLLPMSEKYHNGZ-QPJJXVBHSA-N 141.195 1.728 30 50 ADEA in-vitro COc1cc(N)c(C#N)cc1Cl 142219916 ORCCGLHAMALPHU-UHFFFAOYSA-N 182.610 1.802 30 50 ADEA in-vitro CC1=CCCCC1=O 5767016 LKTNAAYQZJAXCJ-UHFFFAOYSA-N 110.156 1.686 30 50 ADEA in-vitro N#Cc1cccc(CS)c1 58240171 JLVKKIGPBPSOPN-UHFFFAOYSA-N 149.218 1.988 30 50 ADEA CC(C)(C)OC(=O)[C@@]1(C)CCC=[N+]1[O-] 95628444 MDMUYJRRYYXDLZ-SNVBAGLBSA-N 199.250 1.462 30 50 ADEA in-vitro COc1ccccc1C(=O)C#N 100057073 IYHWLEGZZRUPSK-UHFFFAOYSA-N 161.160 1.401 30 50 ADEA in-vitro CC#CCOc1ccc(C(=O)O)cn1 114687866 PHGYJFHIKMQOLR-UHFFFAOYSA-N 191.186 1.182 30 50 ADEA C[N+](C)(CC(=O)O)C[Si](C)(C)C 195776775 AOTSWFZJLSIDON-UHFFFAOYSA-O 190.339 1.025 30 50 ADEA CC#CCCn1cc(F)ccc1=O 306288580 MRQPDZOPHYWOHH-UHFFFAOYSA-N 179.194 1.401 30 50 ADEA N#Cc1ccc(F)c(F)c1 156995 BTBFCBQZFMQBNT-UHFFFAOYSA-N 139.104 1.836 30 50 ADEA in-vitro CCCn1cc(C#N)c(C)n1 19092157 RJZMOVWEJNFGAX-UHFFFAOYSA-N 149.197 1.473 30 50 ADEA in-vitro N#CC12CC(C#N)(C1)C2 225422030 HNTKAPVQSNQYAX-UHFFFAOYSA-N 118.139 1.204 30 50 ADEA N#C[C@@H]1CCC=CCC[C@@H]1O 536955587 QXBXWLCMIJWBBQ-IUCAKERBSA-N 151.209 1.617 30 50 ADEA C=CC(=O)N1CCC[C@@H](CC#N)C1 701318707 UBHVPEZLHVTJSN-VIFPVBQESA-N 178.235 1.325 30 50 ADEA CC1(C)COC(CCCC=O)OC1 2583433 KSKRSPYEXSAZRE-UHFFFAOYSA-N 186.251 1.755 30 50 ADEA CC(=O)OCCCCCCC=O 44143672 XQZFZMLSXDDOGF-UHFFFAOYSA-N 172.224 1.699 30 50 ADEA SCCNC[C@@H]1C[C@H]2CC[C@H]1C2 102192890 PLKDXSMVPJOXTJ-GUBZILKMSA-N 185.336 1.942 30 50 ADEA CCCC[C@@H](N)CCC=O 113421396 ORVSGWYSBVGNHO-MRVPVSSYSA-N 143.230 1.483 30 50 ADEA C#CC1(N(CC)CCO)CCCCC1 139331575 ZVLBPZHDZJSVCD-UHFFFAOYSA-N 195.306 1.637 30 50 ADEA C[C@H]1Cc2cc(C#N)ccc2N1 212057849 ZBYZNDDDEZXVLZ-ZETCQYMHSA-N 158.204 1.915 30 50 ADEA Cc1c(C#N)cccc1C#N 170164 SVQCNROYIFLAMR-UHFFFAOYSA-N 142.161 1.738 30 50 ADEA in-vitro O=CC#Cc1ccccc1 1679343 IDASOVSVRKONFS-UHFFFAOYSA-N 130.146 1.237 30 50 ADEA in-vitro C=CCc1cc(C=O)ccc1O 5555626 HDZJQLIQQWIJBW-UHFFFAOYSA-N 162.188 1.933 30 50 ADEA in-vitro CNCc1ccc(C#N)cc1 20282628 DWXAJFNXJVIBDP-UHFFFAOYSA-N 146.193 1.278 30 50 ADEA in-vitro CCC(C#N)C#N 2038488 PLKGLZXMDLCSLY-UHFFFAOYSA-N 94.117 1.060 30 50 ADEA C#Cc1ccc(F)cn1 2384086 KHCIVRLMGQEZPB-UHFFFAOYSA-N 121.114 1.202 30 50 ADEA in-vitro C[S+](C)CC(=O)c1ccccc1 4255647 JTNDNBUJMQNEGL-UHFFFAOYSA-N 181.280 1.747 30 50 ADEA in-vitro CC(C)(C)S 4706566 WMXCDAVJEZZYLT-UHFFFAOYSA-N 90.191 1.715 30 50 ADEA C#Cc1ccc(Cl)nc1 36533654 PGLDMOFVMPWSEN-UHFFFAOYSA-N 137.569 1.716 30 50 ADEA in-vitro C#CC1(C)CCOCC1 95743469 FCECDEBZYQPIIW-UHFFFAOYSA-N 124.183 1.436 30 50 ADEA N#C[C@]12CCOC[C@H]1CCC(=O)C2 1857779391 LSUSLSZODYGGJN-PSASIEDQSA-N 179.219 1.286 30 50 ADEA N#Cc1ccc(C=O)cc1 156750 WZWIQYMTQZCSKI-UHFFFAOYSA-N 131.134 1.371 30 50 ADEA in-vitro N#Cc1cc2nc(N)oc2cc1F 97757448 QKYAXEPBTUFVOP-UHFFFAOYSA-N 177.138 1.421 30 50 ADEA CC(C)CC=O 896832 YGHRJJRRZDOVPD-UHFFFAOYSA-N 86.134 1.231 30 50 ADEA endogenous,in-man N#Cc1cccc(F)c1N 16159792 UNISSOLHERSZOW-UHFFFAOYSA-N 136.129 1.280 30 50 ADEA in-vitro COc1ccccc1NC(=O)/C=N/O 18193176 XJTPRORZFBOGBA-UXBLZVDNSA-N 194.190 1.094 30 50 ADEA CSCCC#N 20232204 INDWVHABTMSBCJ-UHFFFAOYSA-N 101.174 1.263 30 50 ADEA in-vitro N#Cc1ccc(CO)cc1Cl 143211391 FAOPPMBQNTVJBA-UHFFFAOYSA-N 167.595 1.704 30 50 ADEA CC1(C)CCO[C@H]1CC#N 1535642794 ZSSZVHZYCOIPEV-ZETCQYMHSA-N 139.198 1.715 30 50 ADEA N#Cc1ccc(Cl)cn1 2510866 WTHODOKFSYPTKA-UHFFFAOYSA-N 138.557 1.607 30 50 ADEA in-vitro C#Cc1ccccc1C 2585383 MYBSUWNEMXUTAX-UHFFFAOYSA-N 116.163 1.976 30 50 ADEA in-vitro C=CCN(CC=C)CCS 5193470 MUNCUGLIPQTLKH-UHFFFAOYSA-N 157.282 1.590 30 50 ADEA C1C[C@@H]2O[C@@H]2CC[C@H]2O[C@@H]12 100200066 USGYMDAUQBQWFU-ODANAHCNSA-N 140.182 1.095 30 50 ADEA in-vitro CC[C@H](CC#N)NC(=O)[C@@]1(C)C[C@H]1F 399328579 LRPHEBRIZPMETH-MRTMQBJTSA-N 198.241 1.543 30 50 ADEA N#C[C@H](Cc1ccccc1)C(=O)O 134083 VKFDROJPHCZDTC-VIFPVBQESA-N 175.187 1.453 30 50 ADEA in-vitro CCOC(=O)[C@H](C#N)[C@@H](C)CC 1723599 INPSAVANRKDAJY-JGVFFNPUSA-N 169.224 1.735 30 50 ADEA in-vitro CC(C)(C)OC(=O)OC[C@H]1CO1 38324961 NRBQOOIIBPCJEC-ZCFIWIBFSA-N 174.196 1.337 30 50 ADEA N#Cc1cccc(F)c1CO 97758348 KICPVYAMZBCNJN-UHFFFAOYSA-N 151.140 1.190 30 50 ADEA in-vitro CC(C)C(=O)CC#N 2548145 VKZGTORDNRVMIN-UHFFFAOYSA-N 111.144 1.125 30 50 ADEA in-vitro O=C[C@@H]1CCN(Cc2ccccc2)C1 4202969 PAMPHILDHRTJLG-GFCCVEGCSA-N 189.258 1.707 30 50 ADEA N#CCC(=O)c1ccc(O)cc1 16124869 ZGTRHIKPTOSLKT-UHFFFAOYSA-N 161.160 1.489 30 50 ADEA in-vitro CCOc1ccc(N)c(C#N)c1 34049658 XEWLJDPOAWFEGL-UHFFFAOYSA-N 162.192 1.539 30 50 ADEA in-vitro N#CCc1ncc(Br)cn1 40448509 XLGDBMBECTZVKI-UHFFFAOYSA-N 198.023 1.305 30 50 ADEA in-vitro C[C@H](CC#N)N1CCCC1 40457285 HTKXJNYGQWPZBP-MRVPVSSYSA-N 138.214 1.384 30 50 ADEA Cc1cc(F)cc(N)c1C#N 39048492 LPXQZUBTGRJMLH-UHFFFAOYSA-N 150.156 1.588 30 50 ADEA in-vitro N#CCN1CCC[C@@H]1C(F)F 307387771 FEZDCDDIGPZYTE-ZCFIWIBFSA-N 160.167 1.239 30 50 ADEA CC1(C)OB(CC2CNC2)OC1(C)C 1535647394 OIEPOUXJFKIYOK-UHFFFAOYSA-N 197.087 1.298 30 50 ADEA N#CC1(c2ccccc2)CCNCC1 155176 DMCVVFIWYIKAEJ-UHFFFAOYSA-N 186.258 1.831 30 50 ADEA in-vitro N#Cc1cccc(/C=C/C(=O)O)c1 19262415 WEYFZKRRQZYAJI-SNAWJCMRSA-N 173.171 1.656 30 50 ADEA CC1(C#N)CCC(=O)CC1 34253095 DDSBNJVJUCCGNO-UHFFFAOYSA-N 137.182 1.659 30 50 ADEA in-vitro Cc1c(C#N)ccc(N)c1F 117197397 SGLFIVULCWDDML-UHFFFAOYSA-N 150.156 1.588 30 50 ADEA N#Cc1cc(F)c(F)c(O)c1F 238722188 PRQWZGRNSNHWQI-UHFFFAOYSA-N 173.093 1.681 30 50 ADEA O=C1C=CC(=NNc2ccccc2)O1 254419862 LWDANRANEIDHTJ-UHFFFAOYSA-N 188.186 1.525 30 50 ADEA N#CCCn1nc(O)c2ccccc21 1857783656 KTWSZFYLMYGVII-UHFFFAOYSA-N 187.202 1.656 30 50 ADEA Cc1ccc(C#N)cn1 166514 PBLOYQAQGYUPCM-UHFFFAOYSA-N 118.139 1.262 30 50 ADEA in-vitro Cc1ccc(OC[C@H]2CO2)cc1 1703516 CUFXMPWHOWYNSO-JTQLQIEISA-N 164.204 1.773 30 50 ADEA CCCCC#CC(=O)OC 1870203 IATZLNCRIIUXJM-UHFFFAOYSA-N 140.182 1.353 30 50 ADEA N#C[C@@H]1Cc2ccccc21 2140854 FJIDKRPZJBUHME-QMMMGPOBSA-N 129.162 1.850 30 50 ADEA N#Cc1ccccc1CSCCN 4206181 ZGCYQMZFTBIZNA-UHFFFAOYSA-N 192.287 1.750 30 50 ADEA in-vitro C#Cc1cccc(C(=O)O)c1 27838115 PHPIMLZTBYCDSX-UHFFFAOYSA-N 146.145 1.366 30 50 ADEA in-vitro C=CCC[C@H]1CCCNC1 134200140 IFANOYFXELISQU-VIFPVBQESA-N 139.242 1.952 30 50 ADEA O=C[C@H]1C[C@]12CCCOC2 211723695 ITZWZKPEAUCSCB-SFYZADRCSA-N 140.182 1.002 30 50 ADEA ON=C1CCOc2ccccc21 252369984 LOWLISSVPQGXNV-UHFFFAOYSA-N 163.176 1.647 30 50 ADEA N#Cc1cccs1 388338 CUPOOAWTRIURFT-UHFFFAOYSA-N 109.153 1.620 30 50 ADEA CN(C)c1ccc(C#N)cn1 19513182 YIZXYFJKSCABES-UHFFFAOYSA-N 147.181 1.019 30 50 ADEA N#C/N=C(/N)c1ccc(F)cc1 91696022 MDXDJBWDSAKQPS-UHFFFAOYSA-N 163.155 1.012 30 50 ADEA COc1cnc(C#N)c(C)c1 95803755 DZMOOZGVHAPCHF-UHFFFAOYSA-N 148.165 1.270 30 50 ADEA in-vitro CN(CC(F)F)c1ccc(C#N)cn1 135471197 FVWULBGMMYIABD-UHFFFAOYSA-N 197.188 1.655 30 50 ADEA C#CCN1[C@@H](C)CCC[C@@H]1C 19706645 DPJZDPSCRBSNAT-UWVGGRQHSA-N 151.253 1.883 30 50 ADEA C=CCCCCO[C@H](C)C(=O)OC 97756706 YXOCLJIRCCOIHH-SECBINFHSA-N 186.251 1.921 30 50 ADEA C=C[C@]1(OC)[C@H]2CC[C@@]3(C)[C@@H](C2=O)[C@H]31 216486607 YLXPYJBLBPYURR-SDTFLJBVSA-N 192.258 1.803 30 50 ADEA N#CCn1cc(Br)cn1 2537512 MIKIWDXOQIASTM-UHFFFAOYSA-N 186.012 1.169 30 50 ADEA in-vitro N#Cc1ccc(Cl)c(N)c1 2566106 KRBRYJLBILJHAS-UHFFFAOYSA-N 152.584 1.794 30 50 ADEA Cc1ccc(C(=O)NCCC#N)cc1 4644943 QPMZYDIUEFNPKO-UHFFFAOYSA-N 188.230 1.639 30 50 ADEA C[C@H]1CCC[C@@H](C)N1CC#N 16809947 NLOSAIIVENGARV-DTORHVGOSA-N 152.241 1.773 30 50 ADEA in-vitro C=C1CCC2(CC1)OCCO2 22112837 BCWKBPCNPHCCQS-UHFFFAOYSA-N 154.209 1.860 30 50 ADEA in-vitro O=CC(C=O)c1ccc(F)cc1 100000535 XTWZIHLYYBWUKD-UHFFFAOYSA-N 166.151 1.307 30 50 ADEA in-vitro C[C@]1(C#N)CC[C@H](N)CC1 953078916 YGYJKSYPGFXNGC-ZKCHVHJHSA-N 138.214 1.418 30 50 ADEA C#CCCCC#C 1582544 RSPZSDWVQWRAEF-UHFFFAOYSA-N 92.141 1.423 30 50 ADEA COC(=O)c1ccc(F)cc1C#N 34060862 BCYCPVRVZPDHEC-UHFFFAOYSA-N 179.150 1.484 30 50 ADEA in-vitro C=CC[C@@]1(O)C=C[C@H](OC(C)=O)C1 43763188 BJSOZFYANJOLOQ-VHSXEESVSA-N 182.219 1.185 30 50 ADEA C#Cc1ccc2nccn2c1 95643114 KUHIBJLZIHAUKJ-UHFFFAOYSA-N 142.161 1.316 30 50 ADEA COC(=O)c1cc(C#N)ccc1Cl 98179425 RGLQGCVEXOWXEK-UHFFFAOYSA-N 195.605 1.998 30 50 ADEA CCCCCCCCNCC(N)=O 101371077 BKCWSIQDMQGRQU-UHFFFAOYSA-N 186.299 1.422 30 50 ADEA C[Si](C)(C)C#CC(=O)[C@@H]1CCCO1 169999193 SPKJLVYVPHNBNM-JTQLQIEISA-N 196.322 1.615 30 50 ADEA in-vitro C=CCC(C)(C)C=O 1653149 DXSDIWHOOOBQTJ-UHFFFAOYSA-N 112.172 1.788 30 50 ADEA in-vitro N#Cc1ccc2c(c1)CNCC2 12647762 LJFNUFCUPDECPC-UHFFFAOYSA-N 158.204 1.204 30 50 ADEA in-vitro N#Cc1cccc(Br)n1 14628891 HNEBPTAKURBYRM-UHFFFAOYSA-N 183.008 1.716 30 50 ADEA in-vitro CNc1cccc(F)c1C#N 35134930 HORADRWTTKWYNT-UHFFFAOYSA-N 150.156 1.739 30 50 ADEA in-vitro CCn1cnc2ccc(C#N)cc21 40456637 YVGPAABTBQUTNC-UHFFFAOYSA-N 171.203 1.928 30 50 ADEA in-vitro CCOC(=O)c1ncccc1CC#N 90411165 SABOUVSBXHEYJP-UHFFFAOYSA-N 190.202 1.324 30 50 ADEA in-vitro C#CC12CCC(CO)(CC1)CC2 224094450 PCEKETYGXQLQAY-UHFFFAOYSA-N 164.248 1.953 30 50 ADEA N#CC1(C(=O)O)CCSCC1 238679588 ZOMSHEQZYDAITR-UHFFFAOYSA-N 171.221 1.108 30 50 ADEA ON=C1CCCC[C@@H]1N1CCCC1 255981823 JSTVMSJJYIKISG-JTQLQIEISA-N 182.267 1.855 30 50 ADEA COC(=O)c1ccc(C#N)cc1 155229 KKZMIDYKRKGJHG-UHFFFAOYSA-N 161.160 1.345 30 50 ADEA in-vitro C(#Cc1ccccc1)CNC1CC1 16451156 DBYVRWAREVKLLQ-UHFFFAOYSA-N 171.243 1.790 30 50 ADEA N#Cc1ccccc1OC[C@H]1CO1 19276633 BIJYXIOVXFBJEP-SECBINFHSA-N 175.187 1.336 30 50 ADEA in-vitro C=CCOC1CCC(=O)CC1 112992716 BYBNHCSABOQBMF-UHFFFAOYSA-N 154.209 1.701 30 50 ADEA COC(=O)C12CCC(C#N)(C1)C2 306145801 QOUVGOYDJUCGDI-UHFFFAOYSA-N 165.192 1.243 30 50 ADEA C=CCNC(=O)COc1ccccc1 2707086 OKDLQYRJVGPCMY-UHFFFAOYSA-N 191.230 1.368 30 50 ADEA C=C[C@@H]1C[C@H]1/C(=N\C)OC 43761971 IQBROBYRGAWNTF-GEWYRVSKSA-N 139.198 1.483 30 50 ADEA Cc1ccc(C#N)c(C(=O)O)c1 85652781 OCAHEQHAKMABCT-UHFFFAOYSA-N 161.160 1.565 30 50 ADEA N#CCc1cc(F)cc(F)c1[N+](=O)[O-] 123439664 XIUULPCLEGQFGG-UHFFFAOYSA-N 198.128 1.939 30 50 ADEA C1C[C@H]2C[C@H]1[C@]13O[C@@H]1C1(CC1)[C@H]1O[C@]213 257357425 NYELFMWQMLIHSR-WNPQVNISSA-N 190.242 1.485 30 50 ADEA C=CCNC(=O)c1ccccc1 1740764 KJVRLFWTIGWXFK-UHFFFAOYSA-N 161.204 1.602 30 50 ADEA N#Cc1ccsc1C(=O)O 36466256 AHKYFPXBUQSQAK-UHFFFAOYSA-N 153.162 1.318 30 50 ADEA in-vitro N#Cc1cccc2c(O)ncnc12 75249575 BUQABABXGUUNKN-UHFFFAOYSA-N 171.159 1.207 30 50 ADEA in-vitro N#Cc1ccc(Cl)c(F)c1N 131839748 UJZHRXHXJQRDQV-UHFFFAOYSA-N 170.574 1.933 30 50 ADEA Cc1nc(C#N)c(NCC2CC2)o1 1857799595 NDSQQUXPZHLKIW-UHFFFAOYSA-N 177.207 1.677 30 50 ADEA O=C(CS)Nc1ccc(F)cc1 111810 PDDDWWIWBOYWSB-UHFFFAOYSA-N 185.223 1.694 30 50 ADEA in-vitro C/C(=N\N)c1ccc(C)cc1 4569158 BAQJPIGWBCMBDQ-DHZHZOJOSA-N 148.209 1.678 30 50 ADEA N#Cc1ccc(F)c(N)c1 14989290 BHMZMZOMQYFFQL-UHFFFAOYSA-N 136.129 1.280 30 50 ADEA in-vitro N#Cc1ccc(F)cc1N 16159342 CBXKVIFVKCNVGJ-UHFFFAOYSA-N 136.129 1.280 30 50 ADEA in-vitro N#Cc1nc(Cl)cc2[nH]cnc12 45820694 ZDENKPYKHHGLOM-UHFFFAOYSA-N 178.582 1.483 30 50 ADEA in-vitro Cc1nc(Cl)cnc1C#N 91692970 NVONTCQLLLMGLY-UHFFFAOYSA-N 153.572 1.310 30 50 ADEA in-vitro C=CCOCCO[C@@H]1CCCCO1 263624924 VFQQZUIVGDABBH-SNVBAGLBSA-N 186.251 1.732 30 50 ADEA CCOC(=O)[C@H](C#N)CC 1587844 FCISHUHNFYJJDU-LURJTMIESA-N 141.170 1.099 30 50 ADEA in-vitro N#Cc1ccc(CC(=O)O)cc1 1592153 WEBXRQONNWEETE-UHFFFAOYSA-N 161.160 1.185 30 50 ADEA in-vitro Cc1cc(C)cc(N/C(S)=N/N)c1 13544500 LIJSSOPDWGXWLO-UHFFFAOYSA-N 195.291 1.875 30 50 ADEA N#CC1(C[C@H]2CO2)CCC1 536956606 ZOBDJCKGSLRISN-ZETCQYMHSA-N 137.182 1.469 30 50 ADEA O=C[C@@H]1C[C@@H]1C1CC(F)(F)C1 1857787133 IZZJXTGYOPVKOW-FSPLSTOPSA-N 160.163 1.867 30 50 ADEA N#Cc1ccc(F)c(C(=O)O)c1 2243225 UQXVUTYCTZULCD-UHFFFAOYSA-N 165.123 1.396 30 50 ADEA in-vitro C=CCOc1ccc(C(=O)NC)cc1 8073635 LPONHUMORMGEHS-UHFFFAOYSA-N 191.230 1.611 30 50 ADEA CC(C)(C)OC(=O)N[C@H]1C=CC(=O)C1 9574229 KBNIZHSVECIKLH-ZETCQYMHSA-N 197.234 1.409 30 50 ADEA in-vitro Cc1csc(C)[n+]1CC#N 15780544 NDBAHRWEDITWKE-UHFFFAOYSA-N 153.230 1.176 30 50 ADEA O=C1Nc2c(Cl)cccc2/C1=N/O 17287846 VLJKMKIXXGNILV-UHFFFAOYSA-N 196.593 1.470 30 50 ADEA COc1cccc(/C(C)=N/O)c1 19505248 PHQAPZHVNJXUSH-JXMROGBWSA-N 165.192 1.893 30 50 ADEA C=CCNC(=O)c1cc(F)ccc1F 23119847 ODRAOXYNHMEOQW-UHFFFAOYSA-N 197.184 1.881 30 50 ADEA CCS(=O)(=O)c1ccc(C#N)cc1 39320945 AGEMDQAWPNGQLE-UHFFFAOYSA-N 195.243 1.352 30 50 ADEA in-vitro C#Cc1ccc(CN)c(F)c1 307071068 WMWMWWDYAROQBE-UHFFFAOYSA-N 149.168 1.266 30 50 ADEA C#C[C@@H](CN)CC(C)(C)C 1772715797 PXZWBEBYCDSQAE-MRVPVSSYSA-N 139.242 1.631 30 50 ADEA N#CC(C#N)=NNc1ccccc1 39770 MENUYOGJCXAFFU-UHFFFAOYSA-N 170.175 1.502 30 50 ADEA in-vitro CN(C)/C=C/C(=O)c1ccccc1 142382 HUTKDPINCSJXAA-CMDGGOBGSA-N 175.231 1.945 30 50 ADEA in-vitro CC1=CCN(C(C)(C)C)CC1=O 229447 JOFJCRVLOOICDC-UHFFFAOYSA-N 167.252 1.616 30 50 ADEA C=C(C)C(=O)OC(C)C 1665009 BOQSSGDQNWEFSX-UHFFFAOYSA-N 128.171 1.514 30 50 ADEA in-vitro COC(=O)c1ccc(C#N)cc1F 8101710 BTSFXVSAECXZNJ-UHFFFAOYSA-N 179.150 1.484 30 50 ADEA in-vitro CC1=C(C)C(=O)c2nsnc2C1=O 34116009 CHXOSVXAJRBDQK-UHFFFAOYSA-N 194.215 1.254 30 50 ADEA N#CCOc1cccc(O)c1 36896971 MARACIAZIFNFQN-UHFFFAOYSA-N 149.149 1.295 30 50 ADEA in-vitro N#Cc1cc(F)cnc1Cl 59569217 SUBZTZVHVGYOPM-UHFFFAOYSA-N 156.547 1.746 30 50 ADEA in-vitro COc1nc(Cl)ncc1C#N 72187464 YIGFAXAWUVBGGI-UHFFFAOYSA-N 169.571 1.010 30 50 ADEA in-vitro CC(C)(C(=O)O)c1ccc(C#N)cc1 145688937 FZGGHYKAYNGJJB-UHFFFAOYSA-N 189.214 1.920 30 50 ADEA in-vitro C#Cc1ccc(C#C)cc1 2149794 MVLGANVFCMOJHR-UHFFFAOYSA-N 126.158 1.649 30 50 ADEA in-vitro N#Cc1cc(Cl)nnc1Cl 72187498 PEVHRZSJJSZRFC-UHFFFAOYSA-N 173.990 1.655 30 50 ADEA in-vitro N#Cc1ccc(N2CCCC2=O)cc1 4218496 RDKSGTMGEPJKLW-UHFFFAOYSA-N 186.214 1.685 30 50 ADEA in-vitro CCOC(=O)[C@H](CCC#N)C(C)=O 7715439 JFQTXHMZBZRXET-MRVPVSSYSA-N 183.207 1.058 30 50 ADEA in-vitro C[C@@](C#N)(Cc1ccccc1)C(=O)O 391631 XOKVFRWKAZRXOS-NSHDSACASA-N 189.214 1.844 30 50 ADEA CC1=CC(=O)CC1 2035915 CHCCBPDEADMNCI-UHFFFAOYSA-N 96.129 1.296 30 50 ADEA endogenous,in-man C=CC[C@H](C(C)=O)C(=O)OCC 2166424 IXKFNTFJUHTDNE-MRVPVSSYSA-N 170.208 1.331 30 50 ADEA C=C(Cl)C(C)(C)C(=O)O 2506555 VJBXJGLLUGUKGW-UHFFFAOYSA-N 148.589 1.850 30 50 ADEA in-vitro C1=CC[C@@H]2O[C@@H]2C[C@H]2O[C@H]2C1 254546016 PNZQGPVRPNZJNS-RBXMUDONSA-N 152.193 1.261 30 50 ADEA N=C(N)N/N=C/c1ccccc1Cl 128265 PDWJALXSRRSUHR-LFYBBSHMSA-N 196.641 1.157 30 50 ADEA in-vitro N#CCc1ccc(C#N)cc1 403450 QILKKAFYAFEWGU-UHFFFAOYSA-N 142.161 1.624 30 50 ADEA in-vitro C[C@H]1CN(CCC#N)C[C@@H](C)O1 12402956 BEJUPEKPJOPODY-DTORHVGOSA-N 168.240 1.009 30 50 ADEA in-vitro N#Cc1cc2c([nH]c1=O)CCCC2 13597139 JSLZOLIKGOFOOE-UHFFFAOYSA-N 174.203 1.125 30 50 ADEA in-vitro C/C=N/C(C)(C)C 95845695 RPVBCVQKDPOMII-FNORWQNLSA-N 99.177 1.876 30 50 ADEA in-vitro CC(C)C=NO 252364669 SYJPAKDNFZLSMV-UHFFFAOYSA-N 87.122 1.102 30 50 ADEA Cn1ccnc1[C@@H]1OCCC[C@H]1C=O 307228963 KMLMEDCAUOPOGL-DTWKUNHWSA-N 194.234 1.087 30 50 ADEA C=CC(=O)NC[C@@H]1CCO[C@H]1C(=C)C 1335287043 IHPFOQHXODEPNE-ONGXEEELSA-N 195.262 1.270 30 50 ADEA CC(C)(C)n1ncc(C#N)c1N 150418 WXEIWFYQLJCWSP-UHFFFAOYSA-N 164.212 1.092 30 50 ADEA in-vitro N#Cc1c(-c2ccccc2)cc[nH]c1=O 4024328 UIDTXRAXSRKTKL-UHFFFAOYSA-N 196.209 1.914 30 50 ADEA CC[C@@H](ON=C(C)C)C(=O)O 4532543 BGKAMYFJKFYFAJ-ZCFIWIBFSA-N 159.185 1.262 30 50 ADEA N#C[C@@H](Cc1ccc(F)cc1)C(=O)O 16697639 RUBULQHWAXSBOK-MRVPVSSYSA-N 193.177 1.593 30 50 ADEA in-vitro CCc1cc(C#N)ccc1C=O 39063369 JEYCHKIOSFTPQB-UHFFFAOYSA-N 159.188 1.933 30 50 ADEA in-vitro C=CCCC[C@H](O)C(=C)C(=O)OC 43198569 RQGCWAMIBNPZPV-VIFPVBQESA-N 184.235 1.433 30 50 ADEA Cc1cc(O)cc(C)c1OCC#N 238477416 MNBHIOYYQWAMOZ-UHFFFAOYSA-N 177.203 1.911 30 50 ADEA COc1ccc(C#CC(=O)O)cc1 237930 AYEMXGNOKZRIOC-UHFFFAOYSA-N 176.171 1.131 30 50 ADEA in-vitro CC[C@@](C#N)(C(N)=O)c1ccccc1 262710 QKSRTQXCXWMMLG-NSHDSACASA-N 188.230 1.343 30 50 ADEA in-vitro Cc1sc(N)c(C#N)c1C 4043886 DTDMOFLHHZZNFB-UHFFFAOYSA-N 152.222 1.819 30 50 ADEA in-vitro CN(C)c1ccc(C#N)cc1[N+](=O)[O-] 5393762 ROVUKLFPIVOWOP-UHFFFAOYSA-N 191.190 1.532 30 50 ADEA N#Cc1ccc(NC2CC2)cn1 131879101 LCXWJVDNXHHVOI-UHFFFAOYSA-N 159.192 1.528 30 50 ADEA Cc1cc(C)cc(B2OCCCO2)c1 203223387 BBDURTGMHLDAQY-UHFFFAOYSA-N 190.051 1.436 30 50 ADEA N#Cc1ccccc1C1(C(=O)O)CC1 238696813 GDRLHOYECFHNIG-UHFFFAOYSA-N 187.198 1.674 30 50 ADEA in-vitro CCOC1=C(C)C(=O)CC1 2389304 LNFQBEVBVGDZOJ-UHFFFAOYSA-N 140.182 1.660 30 50 ADEA C=C(C)C(=O)OCCSC 2557922 MLGMNVSTCSILMV-UHFFFAOYSA-N 160.238 1.469 30 50 ADEA CCNC1(C#N)CCCCC1 20177877 FVHNIWSSACDLBF-UHFFFAOYSA-N 152.241 1.822 30 50 ADEA C[C@H](N)c1cccc(C#N)c1 21297715 UTDRNGQVIRUPOC-ZETCQYMHSA-N 146.193 1.578 30 50 ADEA in-vitro Cc1cccc(CC#N)c1[N+](=O)[O-] 34153651 QRUQKLCGZUEVHE-UHFFFAOYSA-N 176.175 1.969 30 50 ADEA in-vitro N#Cc1ccc(F)c(N)c1F 75926353 VMQYTWJHVLONIU-UHFFFAOYSA-N 154.119 1.419 30 50 ADEA in-vitro N#CCS(=O)(=O)c1ccccc1F 96269 JTMDWESWXCJUHR-UHFFFAOYSA-N 199.206 1.123 30 50 ADEA in-vitro CN(C)c1ccc(C#N)cc1 155390 JYMNQRQQBJIMCV-UHFFFAOYSA-N 146.193 1.624 30 50 ADEA CS(=O)(=O)c1ccc(C#N)cc1F 71372509 SQGBJSGRIDYZHC-UHFFFAOYSA-N 199.206 1.101 30 50 ADEA in-vitro O=CC1([C@H]2CCCCO2)CC1 686655580 VYPREXPRSCLDSP-MRVPVSSYSA-N 154.209 1.535 30 50 ADEA COc1cccc(NC(=O)CC#N)c1 378381 HUCXLSDKVSJQEW-UHFFFAOYSA-N 190.202 1.547 30 50 ADEA in-vitro C=C(C)C(=O)OCCF 2584300 WPSKNCNCLSXMTN-UHFFFAOYSA-N 132.134 1.075 30 50 ADEA COc1nc(C)ccc1C#N 33834775 IDUHMLQSIWHQKZ-UHFFFAOYSA-N 148.165 1.270 30 50 ADEA in-vitro C=C[C@@H](C)OC(=O)n1ccnc1 86012847 MIGVSMIPNMLWRT-SSDOTTSWSA-N 166.180 1.442 30 50 ADEA C=C[C@@H](O)[Si](C)(C)C 169795045 BBLGXBVGDKCXQQ-LURJTMIESA-N 130.263 1.411 30 50 ADEA O=CC1([C@@H]2CCCCO2)CCC1 584880086 KUINUQYYAOFCER-VIFPVBQESA-N 168.236 1.925 30 50 ADEA N#C[C@@H](Cc1ccccc1)C(=O)O 134085 VKFDROJPHCZDTC-SECBINFHSA-N 175.187 1.453 30 50 ADEA in-vitro C=CCOC(=O)c1ccncc1 2527931 ORSMQFTVFDSEBA-UHFFFAOYSA-N 163.176 1.424 30 50 ADEA in-vitro CC(=O)CCC(=O)ON=C(C)C 38312337 PQTUDXABIFDTRK-UHFFFAOYSA-N 171.196 1.295 30 50 ADEA COc1ccc(C=O)c(OCC#N)c1 40432947 BHKKDSGICFMWIU-UHFFFAOYSA-N 191.186 1.410 30 50 ADEA in-vitro N#Cc1cc(C(=O)O)cnc1Cl 40450100 CLVFAWOSLIAOQG-UHFFFAOYSA-N 182.566 1.305 30 50 ADEA in-vitro C#Cc1cccc(F)n1 82046720 JFEWFXHNPSMINO-UHFFFAOYSA-N 121.114 1.202 30 50 ADEA Cc1ccc([C@@H]2CC(=O)C=C(N)C2)o1 95117730 LJCUQTOIHVMSAJ-QMMMGPOBSA-N 191.230 1.877 30 50 ADEA COC(=O)c1cc(C)c(C#N)cn1 261040399 KIBURZSKBKKKFK-UHFFFAOYSA-N 176.175 1.048 30 50 ADEA N#C[C@]1(c2ccccn2)CCCNC1 306893345 JIYSNAASQINWNJ-LLVKDONJSA-N 187.246 1.226 30 50 ADEA C[C@@H]1CCCC[C@@]12O[C@@H]2C#N 307191782 BHXQVHJVMDGARN-IWSPIJDZSA-N 151.209 1.858 30 50 ADEA N#C[C@H]1CCC=CCC[C@H]1O 536955588 QXBXWLCMIJWBBQ-RKDXNWHRSA-N 151.209 1.617 30 50 ADEA CC(C)(C)OC(=O)N1C[C@@H]2O[C@H]2C1 100006460 NXZIGGBPLGAPTI-BQBZGAKWSA-N 185.223 1.005 30 50 ADEA C=C[C@@H](O)CCC 2037591 BVOSSZSHBZQJOI-ZCFIWIBFSA-N 100.161 1.333 30 50 ADEA endogenous,in-man Cc1cc(C#N)ccn1 4099779 SBWJLHPCEHEABR-UHFFFAOYSA-N 118.139 1.262 30 50 ADEA in-vitro N#CCc1cccc(Br)n1 15042691 WUYNZPVTHRDYDT-UHFFFAOYSA-N 197.035 1.910 30 50 ADEA in-vitro C#C/C=C/C(C)C 71786766 YPAAIRQADKROCE-AATRIKPKSA-N 94.157 1.832 30 50 ADEA Cc1cc(Cl)c(C#N)n1C 261493651 GOUZOMYZHVVEGV-UHFFFAOYSA-N 154.600 1.859 30 50 ADEA in-vitro N#CCC(=O)c1ccc(N)cc1 294994 BEWGVKVWWKCFHO-UHFFFAOYSA-N 160.176 1.365 30 50 ADEA COc1ccc(C#N)cc1F 1504246 FEEOVAOEPGQDTJ-UHFFFAOYSA-N 151.140 1.706 30 50 ADEA in-vitro O/N=C/c1cccc(F)c1 4582791 ZFFMHBULJWGCKI-WEVVVXLNSA-N 139.129 1.634 30 50 ADEA in-vitro Oc1ccc(O)c([S+]2CCCC2)c1 4949539 COFHUCVQQPNKOU-UHFFFAOYSA-O 197.279 1.869 30 50 ADEA COC(=O)c1cccc(CC#N)c1 20216315 XSNUGLQVCGENEM-UHFFFAOYSA-N 175.187 1.539 30 50 ADEA in-vitro CN1CC=C(CCC#N)CC1 253475948 ALRSNJTUMIUJGZ-UHFFFAOYSA-N 150.225 1.552 30 50 ADEA N#CCC1=N[C@H]2c3ccccc3C[C@@H]2O1 1772768984 SNDALGAJBATMDL-JQWIXIFHSA-N 198.225 1.995 30 50 ADEA CCC[C@@H](C)C=O 1681318 FTZILAQGHINQQR-ZCFIWIBFSA-N 100.161 1.622 30 50 ADEA endogenous,in-man N#CCOc1ccc(F)cc1 2580715 ODBGONFPCSVCCM-UHFFFAOYSA-N 151.140 1.728 30 50 ADEA in-vitro CC(C)(CO)/N=C/c1ccccc1 12402944 KPPMOMWHTWEWSI-XYOKQWHBSA-N 177.247 1.876 30 50 ADEA C[C@H](C#N)O[C@H]1CCCCO1 44126252 DZRCMYKHYHXEAJ-SFYZADRCSA-N 155.197 1.442 30 50 ADEA COCc1cc(Cl)cnc1C#N 143766380 AHIYBRIEVPKSGH-UHFFFAOYSA-N 182.610 1.753 30 50 ADEA C[C@H]1CCCC(=NNC(N)=S)C1 252447270 HYTSSRJLTXZVAJ-LURJTMIESA-N 185.296 1.386 30 50 ADEA CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H](C=O)C[C@@H]21 257119029 UOGMZEGKCNHMBF-GUWRXMSHSA-N 194.274 1.883 30 50 ADEA C#Cc1cc(C(=O)O)ccc1CC 725239871 WJXUKOIMQDZULY-UHFFFAOYSA-N 174.199 1.929 30 50 ADEA COc1cccc(C#N)c1N 11919413 KLCPAKMBBMVXMD-UHFFFAOYSA-N 148.165 1.149 30 50 ADEA COc1ccc(NC(=O)/C=N/O)cc1 13118529 MDEHFNBKDPLEEJ-UXBLZVDNSA-N 194.190 1.094 30 50 ADEA in-vitro N#CC[C@@H]1CCCOC1 33414693 XSWUJVPKHBPWCO-ZETCQYMHSA-N 125.171 1.327 30 50 ADEA in-vitro N#Cc1cccc(-n2cncn2)c1 68590126 ARARITHHDLOSQH-UHFFFAOYSA-N 170.175 1.139 30 50 ADEA in-vitro COC(=O)[C@H]1CCC[C@@H](C=O)C1 147046848 OSEJUCOTKIRRNR-SFYZADRCSA-N 170.208 1.165 30 50 ADEA in-vitro N#Cc1ccc(F)c(C#N)c1 2383017 FVEDLRVIWHFCBB-UHFFFAOYSA-N 146.124 1.569 30 50 ADEA C=CCP(=O)(OC)OC 2560552 ZOSQAGGCVFVCNO-UHFFFAOYSA-N 150.114 1.658 30 50 ADEA c1ccc2c(OC[C@H]3CO3)noc2c1 35287456 VDKDXDWRTWABCC-SSDOTTSWSA-N 191.186 1.605 30 50 ADEA in-vitro N#Cc1n[nH]c2cc(F)c(F)cc12 66354409 ONSCTUARADANFA-UHFFFAOYSA-N 179.129 1.713 30 50 ADEA in-vitro CN/C=C/C(=O)c1ccccc1 95851229 MGZAGXMLBKSKRX-BQYQJAHWSA-N 161.204 1.602 30 50 ADEA C#C[Si](C)(C)c1ccccc1 170173265 SSEAMHJAEFEPPK-UHFFFAOYSA-N 160.292 1.774 30 50 ADEA C#Cc1cn(C)nc1C(F)(F)F 221338747 VMEVWJUNVJYESF-UHFFFAOYSA-N 174.125 1.420 30 50 ADEA C#C[C@H](CN)CC(C)(C)C 1772715798 PXZWBEBYCDSQAE-QMMMGPOBSA-N 139.242 1.631 30 50 ADEA