smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCC[C@H](CO)ON=C(C)C 5554505 SVLNPLWAUHBJMV-SECBINFHSA-N 173.256 1.950 30 40 ADEB C=C(C(C)=O)[C@@H](O)c1ccccc1 8689810 JOZQRTNMSJPYQB-LLVKDONJSA-N 176.215 1.865 30 40 ADEB Cc1ccc(C(=O)/C=N/N)c(C)c1 16284716 KAMXFXTYFWLUMR-WUXMJOGZSA-N 176.219 1.431 30 40 ADEB Cc1ccccc1C[C@@H](C#N)C(=O)O 19730222 UQBQUSZVVRQDAU-JTQLQIEISA-N 189.214 1.762 30 40 ADEB N#Cc1ccc(S)c(C#N)c1 34368076 ZNNKUORNMBXZLO-UHFFFAOYSA-N 160.201 1.719 30 40 ADEB C=CC[C@H](N)c1ccncc1 42395143 OHUCTOFHNCFEPP-VIFPVBQESA-N 148.209 1.658 30 40 ADEB in-vitro COc1cc(Cl)c(C#N)cn1 79066655 VEUHIOALPSVHJH-UHFFFAOYSA-N 168.583 1.615 30 40 ADEB in-vitro Cc1nc2c(s1)/C(=N/O)CCC2 96319603 MJPSCVJRLYCMOA-JXMROGBWSA-N 182.248 1.966 30 40 ADEB N#Cc1ccc([N+](=O)[O-])cc1C(=O)O 132949542 IAOLMNXGRNAFKN-UHFFFAOYSA-N 192.130 1.165 30 40 ADEB C#CCCCN=[N+]=[N-] 160977956 NFWJNKALVVZULO-UHFFFAOYSA-N 109.132 1.710 30 40 ADEB N#Cc1ccc(N[C@H]2CC[C@@H]2O)cc1 704076309 OJPLMXOSBJGJER-QWRGUYRKSA-N 188.230 1.493 30 40 ADEB CC1=CC(=O)[C@@]23C[C@@]12C(=O)C=C3C 1400261 UTUNACIZHNSADK-QWRGUYRKSA-N 174.199 1.421 30 40 ADEB Cc1nn(CCC#N)c(C)c1[N+](=O)[O-] 2534803 BUUJWGBLSFNDPS-UHFFFAOYSA-N 194.194 1.322 30 40 ADEB O=C(CS)OC1CCCCC1 5188836 DHQYDHVETSVMKQ-UHFFFAOYSA-N 174.265 1.792 30 40 ADEB in-vitro CSC(=S)NN=C(C)C 5430881 MKPQGXBEOHAILQ-UHFFFAOYSA-N 162.283 1.620 30 40 ADEB N#Cc1ccnc2[nH]cc(C=O)c12 16678083 VNBJUECAQIIQLQ-UHFFFAOYSA-N 171.159 1.247 30 40 ADEB CC(C)(C)COC[C@@H]1CO1 34613433 LUKZQXIIABXJOH-SSDOTTSWSA-N 144.214 1.448 30 40 ADEB N#Cc1ncc(C(F)(F)F)cc1N 47212309 UXJIIIGYZOHJGY-UHFFFAOYSA-N 187.124 1.554 30 40 ADEB in-vitro N#Cc1cccc2cc(C(=O)O)[nH]c12 59193657 KAEWOSJMEVABST-UHFFFAOYSA-N 186.170 1.738 30 40 ADEB N#Cc1cnc(C2CCCC2)nc1N 70060579 KBUKHIRWVJHHTA-UHFFFAOYSA-N 188.234 1.588 30 40 ADEB in-vitro N#Cc1ccnn1C(F)F 72209442 ODFCCUHCWNRWEL-UHFFFAOYSA-N 143.096 1.150 30 40 ADEB OCC#Cc1ccc(Cl)c(F)c1 95633353 NRNLDBGWFCUUMW-UHFFFAOYSA-N 184.597 1.823 30 40 ADEB O=[S@@]1CC/C(=N\O)c2ccccc21 96901453 AJBLNDZWBXQAKI-FROQITRMSA-N 195.243 1.376 30 40 ADEB O=CCC(=O)c1cccs1 101839355 LQTQQIDDCWXQRO-UHFFFAOYSA-N 154.190 1.520 30 40 ADEB C#CCN[C]1CCc2ccccc21 1560407582 TZFJNLTYWWWHPW-UHFFFAOYSA-N 170.235 1.736 30 40 ADEB CC(C)C(C#N)(C(=O)O)C(C)C 1599864 UGKAGYIWOQXPKP-UHFFFAOYSA-N 169.224 1.893 30 40 ADEB C#C[C@H](N)c1ccccc1 32501210 WTZFFHKYDKHUSG-VIFPVBQESA-N 131.178 1.320 30 40 ADEB in-vitro N#Cc1cc(N)nc2ccccc12 71255844 VBQRVUKLTUBQRL-UHFFFAOYSA-N 169.187 1.689 30 40 ADEB in-vitro CCc1nc2ccc(C#N)cn2n1 82750144 LEXLOTUYUNODGH-UHFFFAOYSA-N 172.191 1.163 30 40 ADEB C#Cc1cccc(OC)c1F 84931274 XMKCAGHCGWMUGI-UHFFFAOYSA-N 150.152 1.816 30 40 ADEB C1[C@H]2C[C@@H]3[C@@H]1[C@H]1C[S@+]3C[C@H]21 104057092 MECTUOWHJKYWHC-JAJCVEGXSA-N 153.270 1.273 30 40 ADEB CCCN1CCC[C@@H]1C=O 115792101 CTXUTPBKZYVRML-MRVPVSSYSA-N 141.214 1.060 30 40 ADEB Cc1ccc(/C=N/n2cnnc2)cc1 244657 LDUDOXLNNOIDQQ-AWNIVKPZSA-N 186.218 1.469 30 40 ADEB CN(C)c1ccc(/C=N/O)cc1 12341518 UJYKADYTQMVUAG-JXMROGBWSA-N 164.208 1.561 30 40 ADEB in-vitro CCN[C@H](C#N)c1ccc(OC)cc1 20173427 BWJQIBKXUOOYOO-LLVKDONJSA-N 190.246 1.869 30 40 ADEB CC(C)(I)C#N 32214599 DBESYUOJKJZGLV-UHFFFAOYSA-N 195.003 1.724 30 40 ADEB in-vitro Cc1cc(C)c(C#CCO)cc1C 83138227 UIAOBJSECKTKOA-UHFFFAOYSA-N 174.243 1.956 30 40 ADEB CC1=C/C(=N\C#N)C(C)=C/C1=N\C#N 101386208 GJCNOUWCQVLIEI-UTLPMFLDSA-N 184.202 1.737 30 40 ADEB C#CCOC(=O)c1ccc2cc[nH]c2c1 216862883 LVNNAJJITAOPII-UHFFFAOYSA-N 199.209 1.958 30 40 ADEB COC(=O)c1ccc(CC#N)cc1F 238386765 DWAUZHVHYNTIBR-UHFFFAOYSA-N 193.177 1.678 30 40 ADEB C=CCn1c(O)nnc1C1CCCC1 585651568 QIGFVVMVIGORNW-UHFFFAOYSA-N 193.250 1.827 30 40 ADEB F[C]1C=CC(=C2CO2)C=C1 1560407673 NXAAZAQTOVELTA-UHFFFAOYSA-N 137.133 1.898 30 40 ADEB C=C(C)C(=O)Oc1cccccc1=O 1724150 BHKQCZGFIQOMFC-UHFFFAOYSA-N 190.198 1.528 30 40 ADEB N#Cc1ccsc1C#N 1734677 FDLABKBUOMBKLS-UHFFFAOYSA-N 134.163 1.491 30 40 ADEB N#Cc1ccnn1CC(F)F 72338261 ISTFJCJXVVTOMT-UHFFFAOYSA-N 157.123 1.020 30 40 ADEB C1[C@@H]2C[C@H]3O[C@@H]3C[C@@H]12 101046392 SAKHFEFBWLXIEX-DBRKOABJSA-N 110.156 1.184 30 40 ADEB CS/C(N)=N/N=C(C)/C=C(/C)O 104831830 MNTUVCYKOPVLPZ-QUNSIMLLSA-N 187.268 1.502 30 40 ADEB ON=Cc1cnc2ccccn12 242463484 DCWZJRTZWBDVHB-UHFFFAOYSA-N 161.164 1.142 30 40 ADEB COc1cc(C=NO)cc(OC)c1O 254519415 HWNAFGCZZCDVBB-UHFFFAOYSA-N 197.190 1.218 30 40 ADEB COc1cccc(C#CC(=O)O)c1 1600347 DUFBXNPPDCQFCD-UHFFFAOYSA-N 176.171 1.131 30 40 ADEB N#CCc1ccc(N)c(F)c1 2243166 UKKWYLDRWNSBKL-UHFFFAOYSA-N 150.156 1.474 30 40 ADEB C=C1CC(=O)N(c2ccccc2)C1=O 39398073 JLLCBHHFPWVBQP-UHFFFAOYSA-N 187.198 1.506 30 40 ADEB N#Cc1ccccc1[C@H]1CCNC1 44135393 RERCWRSBTQQTGT-JTQLQIEISA-N 172.231 1.635 30 40 ADEB N#Cc1cc2cccnc2nc1O 63110879 HUWKQMRNPHUGMK-UHFFFAOYSA-N 171.159 1.207 30 40 ADEB in-vitro Nc1ccc(CC=O)cc1 71609995 OOVPKTABSPKFLL-UHFFFAOYSA-N 135.166 1.010 30 40 ADEB CCO/C=C\C(=O)C(F)F 95634796 KGQQKBSALJNKEH-ARJAWSKDSA-N 150.124 1.371 30 40 ADEB O=C1C=CC(=O)C2=C1[C@@H]1C=C[C@H]2C1 100361390 SGGCGZUEVNVCGV-KNVOCYPGSA-N 172.183 1.197 30 40 ADEB C=CCOCC(C)(F)F 202046541 YNQYDXISJXLTRR-UHFFFAOYSA-N 136.141 1.844 30 40 ADEB N#Cc1cc(C=NO)ccc1F 256365686 XURKAMDMPSCECA-UHFFFAOYSA-N 164.139 1.505 30 40 ADEB C=CCOC(=O)[C@H](O)c1ccccc1 1566495 SLCRPJTYYMMWGN-SNVBAGLBSA-N 192.214 1.449 30 40 ADEB C=CC[C@]1(O)C[C@H](C)N(C)C[C@@H]1C 4502109 HAYJMKCUHUHZDC-DCAQKATOSA-N 183.295 1.654 30 40 ADEB CC[C@H](S)[C@H](C)C=O 32165383 FSAGSGCELJTQFN-RITPCOANSA-N 132.228 1.530 30 40 ADEB endogenous,in-man O=C(O)C#CC1CCCCC1 34518885 KMRBXDYETYBRAQ-UHFFFAOYSA-N 152.193 1.655 30 40 ADEB in-vitro N#CCCC1CCOCC1 35322920 XYLUJUUYJXUWEW-UHFFFAOYSA-N 139.198 1.717 30 40 ADEB in-vitro N#Cc1cncc2ccoc12 39050144 SCAPHSPFYDTKEV-UHFFFAOYSA-N 144.133 1.699 30 40 ADEB C=C(C)C(=O)OCCCF 72265767 QASXOBYXEGLENV-UHFFFAOYSA-N 146.161 1.465 30 40 ADEB CCOC(=O)[C@@]1(CC)O[C@]1(C)CC 86166127 LUKKYCUZBHWMME-NXEZZACHSA-N 186.251 1.897 30 40 ADEB CS/C(=N\C#N)N1CCCCC1 100940853 KLOSDVJYAKSLIZ-NTMALXAHSA-N 183.280 1.672 30 40 ADEB C[N+](C)(C)/N=C1\C[C@@H]2CC[C@@H]1C2 104082084 HYAHWGQEAMBBNM-CMDNNSEDSA-N 167.276 1.869 30 40 ADEB CC[C@]1(C)C(=O)C=C([C@H](C)O)C[C@@H]1O 2332242349 IGJXVJXKVYVYLW-BKDNQFJXSA-N 198.262 1.044 30 40 ADEB CC1(C)C=CC(=NO)C=C1 1736239 GJBIEXWYZNAGAZ-UHFFFAOYSA-N 137.182 1.969 30 40 ADEB C=CCc1ccccc1OCC(N)=O 3995597 RGARDNPGFXGUNU-UHFFFAOYSA-N 191.230 1.279 30 40 ADEB C[C@H](NN)c1ccc(C#N)cc1 19273642 FCYXPKXBKLFIAO-ZETCQYMHSA-N 161.208 1.083 30 40 ADEB O=CCCc1ccc([N+](=O)[O-])cc1 34455063 XEVAHIITWCRKEB-UHFFFAOYSA-N 179.175 1.726 30 40 ADEB CC[C@@H]1C[C@H]1C=O 78326144 PQYXQQVRZALTGG-RITPCOANSA-N 98.145 1.231 30 40 ADEB C[C@H]1CC[C@H](C=O)C1 79165991 CFABTXHHYMKPEQ-BQBZGAKWSA-N 112.172 1.622 30 40 ADEB in-vitro Cn1ccc2c(/C(N)=N\O)cccc21 97455062 BCJXDZGIFOIGOL-UHFFFAOYSA-N 189.218 1.273 30 40 ADEB COC(=O)C#Cc1ccc(Cl)cc1 345417 VAAXQAIHXHGPPC-UHFFFAOYSA-N 194.617 1.865 30 40 ADEB C=C(C)C[C@@H](O)C(C)C 5761137 LCBOFRBFVBROGF-MRVPVSSYSA-N 128.215 1.970 30 40 ADEB CCC/N=C(/NCC)SC 33373971 CKGKRVCRLFCBNA-UHFFFAOYSA-N 160.286 1.725 30 40 ADEB N#C[C@@H](CO)Cc1ccsc1 62720158 CAWGVQXENLSGGH-QMMMGPOBSA-N 167.233 1.423 30 40 ADEB N#Cc1ccc(OCCF)cc1 72226311 HAYQOVIRQBFPQU-UHFFFAOYSA-N 165.167 1.907 30 40 ADEB C[S@](=O)Cc1ccc(C#N)cc1 82789441 UEGGGMSZDXLERB-GFCCVEGCSA-N 179.244 1.437 30 40 ADEB CCCCCCCCNN 85534204 WSLDIBCXIOECNX-UHFFFAOYSA-N 144.262 1.810 30 40 ADEB C#CC/N=C\c1ccccc1 100194262 FEPOHBCBQQCLOF-LUAWRHEFSA-N 143.189 1.739 30 40 ADEB N#CC1(C#N)[C@@H]2C=C[C@H](C2)C1(C#N)C#N 100223188 OTRJLHGHUSIRSP-RKDXNWHRSA-N 194.197 1.259 30 40 ADEB CC(C)N1CC[C@H]([C@H]2CO2)C1 242701510 WGCBTXWXXZKRSN-DTWKUNHWSA-N 155.241 1.116 30 40 ADEB N#Cc1ccc(-c2ccncc2)nc1O 128004 DQBRKKGTJNHOBR-UHFFFAOYSA-N 197.197 1.721 30 40 ADEB in-vitro C=C(C)[C@H]1Cc2nc(N)nc(C)c2C1 248516 SJUHHZQYXMFGRA-MRVPVSSYSA-N 189.262 1.658 30 40 ADEB biogenic CCn1nc(C2CC2)cc1C#N 12398965 WGUASFOOIBTQGZ-UHFFFAOYSA-N 161.208 1.652 30 40 ADEB O/N=C1/CCCC[C@@H]1N1CCOCC1 19597482 OJSPMMMKYRANFB-RGAIUGGKSA-N 198.266 1.091 30 40 ADEB CC(C)C#C[C@H](O)C(C)C 34464221 RZQCKHGOJBNXKO-VIFPVBQESA-N 140.226 1.663 30 40 ADEB C=CCOc1cc(O)ccc1C=O 72219726 AIMPOOFQEHYGTR-UHFFFAOYSA-N 178.187 1.770 30 40 ADEB CC[C@]1(C(C)C)O[C@@H]1C(=O)OC 84324379 MEIMZNNNRFZQOT-VXNVDRBHSA-N 172.224 1.363 30 40 ADEB N#Cc1cccn2cc(C=O)nc12 90669453 DZEDNFVHDCIGQT-UHFFFAOYSA-N 171.159 1.018 30 40 ADEB in-vitro N#Cc1cc2cccnc2cn1 204382727 LFINHNXBKQLDSB-UHFFFAOYSA-N 155.160 1.501 30 40 ADEB Cc1cccc(/C=N/n2cnnc2)c1 554227 RSQBDFRGZUXOOA-AWNIVKPZSA-N 186.218 1.469 30 40 ADEB N#C[C@@H](c1ccccc1)[N+](=O)[O-] 1724675 DBMPHBQSQZZRDP-QMMMGPOBSA-N 162.148 1.528 30 40 ADEB C=C(C)C(=O)NCOCC(C)C 2571917 TWYISXLZCIVDDW-UHFFFAOYSA-N 171.240 1.309 30 40 ADEB Cc1cc(C)c(C(=O)/C=N/N)c(C)c1 16267183 MAUAUDWPSVXTBL-AWNIVKPZSA-N 190.246 1.739 30 40 ADEB CN[C@H](C#N)c1ccc(OC)cc1 20173423 IRDYATXCQRCAGX-SNVBAGLBSA-N 176.219 1.479 30 40 ADEB C#CCNC(=O)c1cccc(C)c1 32678810 VLKXXUSFTDMKGH-UHFFFAOYSA-N 173.215 1.358 30 40 ADEB N#Cc1cnc(Cl)c(C#N)c1 34588931 WBJFCLLYTVUQHD-UHFFFAOYSA-N 163.567 1.478 30 40 ADEB in-vitro CC(=O)C(=Nc1ccccc1)C(C)=O 95080225 MUAPSNXRCQIEBO-UHFFFAOYSA-N 189.214 1.937 30 40 ADEB Cc1ccc(Cl)cc1C#CCO 95631712 DYOMOWIZQWVAON-UHFFFAOYSA-N 180.634 1.992 30 40 ADEB N#Cc1c(C(F)(F)F)nsc1N 204507194 AUUOMMFVIIRURD-UHFFFAOYSA-N 193.153 1.616 30 40 ADEB C[C@@H](CN)c1ccc(C#N)cc1 225197221 ZUJWUWOIJQZIKK-QMMMGPOBSA-N 160.220 1.620 30 40 ADEB C#CC[N+](C)(C)Cc1ccccc1 3164422 BEZJBFXFMMHNAP-UHFFFAOYSA-N 174.267 1.896 30 40 ADEB C#CCC[C@@](O)(C#C)CCC=C 3852390 QALZTXNWLWUDFF-NSHDSACASA-N 162.232 1.730 30 40 ADEB CN[C@@]1(C#N)CCC[C@H](C)C1 26515451 HPNGIDYZJBTBLJ-IUCAKERBSA-N 152.241 1.678 30 40 ADEB in-vitro CS(=O)(=O)OC1CCCCC1 31317787 KOGOBKOHQTZGIS-UHFFFAOYSA-N 178.253 1.295 30 40 ADEB in-vitro COc1ccc(C#N)cc1C(=O)O 36196640 YZBRQGBGYGMYEO-UHFFFAOYSA-N 177.159 1.265 30 40 ADEB in-vitro Cn1ccnc1SC1=CC(=O)CC1 38700985 PRHWWQXWQNUBNO-UHFFFAOYSA-N 194.259 1.759 30 40 ADEB C=CCCNC[C@H]1CCCO1 70591452 XWHOUYXPLALQBE-SECBINFHSA-N 155.241 1.331 30 40 ADEB C=C(F)CCCOC(C)=O 98174938 AJOPERUWQBKTMU-UHFFFAOYSA-N 146.161 1.813 30 40 ADEB O=C[C@]1(c2ccccc2)CCOC1 98210016 MHIRTNVRQOESLH-LLVKDONJSA-N 176.215 1.544 30 40 ADEB C=C[C@H]1OC[C@H](CCCCO)O1 139513903 ZRIQNCBHTRKTIC-IUCAKERBSA-N 172.224 1.077 30 40 ADEB CCN1C(=O)CC[C@@H]1CCC#N 218288085 VHMYGUUVRLVYKX-QMMMGPOBSA-N 166.224 1.301 30 40 ADEB C=CCOC(=S)CC 2557809 OMAZLJGMUJNNMU-UHFFFAOYSA-N 130.212 1.926 30 40 ADEB COc1cccc(NC(=O)/C=N/O)c1 17325598 FVZBWVYCQZIHAD-UXBLZVDNSA-N 194.190 1.094 30 40 ADEB Cc1ccccc1-n1ncc(C#N)c1N 20078725 DASDHYYNSIACSW-UHFFFAOYSA-N 198.229 1.635 30 40 ADEB in-vitro N#Cc1ccc2c(N)ccnc2c1 49582022 ULOMPSGOQQSFAN-UHFFFAOYSA-N 169.187 1.689 30 40 ADEB CCOc1cccc(C#N)c1O 59788380 KWBCHFSFQHADBI-UHFFFAOYSA-N 163.176 1.663 30 40 ADEB C#C[C@](C)(O)[C@@H]1C[C@H]2C=C[C@H]1C2 100016564 FNQWHJAPJGOWMA-MMWGEVLESA-N 162.232 1.583 30 40 ADEB O/N=C/c1cc2ccccc2[nH]1 100468305 HUCZEGXARCIQHC-UXBLZVDNSA-N 160.176 1.976 30 40 ADEB O/N=C/c1ccc(O)c(F)c1 100469715 PFVBAQCIHPFEBY-RUDMXATFSA-N 155.128 1.339 30 40 ADEB N#CCNc1ccccc1N 1675044 NTIDIUHUNFFTOV-UHFFFAOYSA-N 147.181 1.204 30 40 ADEB N#CCc1cscn1 2584053 LEHFKMSSKUSKIX-UHFFFAOYSA-N 124.168 1.209 30 40 ADEB in-vitro N#Cc1ccnc2ccoc12 39050994 QJPRZDCLWLHTLY-UHFFFAOYSA-N 144.133 1.699 30 40 ADEB C=C1CCC(N)CC1 45817122 BOPBTKZUXMFDBK-UHFFFAOYSA-N 111.188 1.444 30 40 ADEB CCOC(=O)C#Cc1ccc(F)cc1 71606931 APRILKFBGZRBKC-UHFFFAOYSA-N 192.189 1.740 30 40 ADEB O=C[C@@H]1CCN(c2ccncc2)C1 95098396 GQWIPHYVZNBAPK-SECBINFHSA-N 176.219 1.107 30 40 ADEB N#Cc1c(Cl)c[n+]([O-])cc1Cl 163094 YBHDGHAIAKNNJU-UHFFFAOYSA-N 189.001 1.498 30 40 ADEB Cc1cc(Cl)ccc1/C(N)=N/O 2547144 UFUULJCHNKBALO-UHFFFAOYSA-N 184.626 1.743 30 40 ADEB O=C(CCCCc1ccccc1)NO 4962624 QPJQHUCNTXYBIL-UHFFFAOYSA-N 193.246 1.905 30 40 ADEB C[C@@](N)(C#N)c1ccc(F)cc1 22170304 OZNZBXVVWRAIRB-SECBINFHSA-N 164.183 1.523 30 40 ADEB C#C[C@H](N)c1ccc(Cl)cc1 34621879 FQBCINVPQPLNQO-VIFPVBQESA-N 165.623 1.973 30 40 ADEB in-vitro O=C1C=C2SC(=O)C=C2S1 71256327 JJFFKSNSZYHZPV-UHFFFAOYSA-N 170.214 1.301 30 40 ADEB CCOC(=O)[C@H]1O[C@]1(CC)C(C)C 84324496 BJQUIMORMAIKAU-PSASIEDQSA-N 186.251 1.753 30 40 ADEB CC[C@@H](C)NC(=O)C1(C#N)CC1 87671541 OFQDAKHPOSUWBC-SSDOTTSWSA-N 166.224 1.205 30 40 ADEB O=C1C=CC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]12 100371480 FQLRTGXTYFCECH-CCXSFMJYSA-N 174.199 1.133 30 40 ADEB COc1cccc(/C=N\O)c1[N+](=O)[O-] 211439898 NBTSQFZNSXEYSO-UITAMQMPSA-N 196.162 1.412 30 40 ADEB COCCn1nc(C)c(C#N)c1C 252490197 KLRXYYKINIUAID-UHFFFAOYSA-N 179.223 1.018 30 40 ADEB N#CC#Cc1cccc(C#CC#N)c1 1564254 XGEKKJQHWPQORE-UHFFFAOYSA-N 176.178 1.437 30 40 ADEB CCOC(=O)[C@H](C#N)CC(C)C 2036424 XOHIDSSTBKHCPY-QMMMGPOBSA-N 169.224 1.735 30 40 ADEB C[C@@H](C#N)Cn1cc(Cl)cn1 4291001 YCQPQUNNHAQHDN-LURJTMIESA-N 169.615 1.696 30 40 ADEB in-vitro N#CCCCCN=[N+]=[N-] 4984168 ZRTVOGYLNRPLLN-UHFFFAOYSA-N 124.147 1.991 30 40 ADEB CC#CCCCC(=O)CC(=O)OCC 26897308 RGBWIQINSCJYAQ-UHFFFAOYSA-N 196.246 1.702 30 40 ADEB N#Cc1cccc([C@H]2CCCN2)c1 44135354 PLLPVRDNESICJD-LLVKDONJSA-N 172.231 1.983 30 40 ADEB CC#CCSc1nnc(N)s1 51663926 SSGSOPZQRQSAAQ-UHFFFAOYSA-N 185.277 1.236 30 40 ADEB N#CC1(c2ccc(F)cn2)CC1 95094250 NFXCRHBDJVBYAV-UHFFFAOYSA-N 162.167 1.776 30 40 ADEB C=C[C@H]1OC(C)(C)O[C@H]1C(C)=O 95938221 HVAZTGRTNBWWAM-SFYZADRCSA-N 170.208 1.282 30 40 ADEB in-vitro COCCn1c(C)ccc1C#N 223746126 BFFZGDRUJFPQPS-UHFFFAOYSA-N 164.208 1.315 30 40 ADEB N#Cc1ccnc(OC[C@@H]2CCO2)c1 1889065344 HRBXUMZFFFFPTC-VIFPVBQESA-N 190.202 1.121 30 40 ADEB CC1=CC[C@H](C(C)(C)O)CC1=O 11168 DJOOMNLGIUGRKD-QMMMGPOBSA-N 168.236 1.683 30 40 ADEB biogenic ClC(Cl)(Cl)[C@@H]1CO1 1722615 VFEXYZINKMLLAK-REOHCLBHSA-N 161.415 1.755 30 40 ADEB in-vitro CC(C)C[C@@H](C#N)C(=O)O 2036317 JGUUYTTUQHBFMQ-LURJTMIESA-N 141.170 1.257 30 40 ADEB N#Cc1ccc(C2OCCO2)cc1 2510212 AQXQCWAXQJVTKU-UHFFFAOYSA-N 175.187 1.604 30 40 ADEB in-vitro C=CCNC(=O)c1cccs1 5283088 YGECLJXFUPJOFH-UHFFFAOYSA-N 167.233 1.664 30 40 ADEB C/C(=N\N)c1ccc([N+](=O)[O-])cc1 16890103 AHKRDSPGMCQLDZ-UXBLZVDNSA-N 179.179 1.278 30 40 ADEB C=CCO[C@@H]1CCC[C@H]1O 38362859 UERMFJRSLKXKOL-HTQZYQBOSA-N 142.198 1.102 30 40 ADEB COC(=O)[C@@]1(c2ccccc2)CO1 39251417 CWQYVTPJYUNQRM-JTQLQIEISA-N 178.187 1.085 30 40 ADEB CSc1nccc([C@@H](C#N)C=O)n1 51971744 PGBRYXOTQFSZMM-LURJTMIESA-N 193.231 1.005 30 40 ADEB CCc1ccoc1C#N 83267293 RUDLSHJRLSLNCU-UHFFFAOYSA-N 121.139 1.714 30 40 ADEB ON=Cc1ccc2cc[nH]c2c1 254403110 KSVPBLUWVAYFSN-UHFFFAOYSA-N 160.176 1.976 30 40 ADEB C=C(C)Cn1ccn2nccc2c1=O 1889104361 BCOIFYBOGHODKL-UHFFFAOYSA-N 189.218 1.072 30 40 ADEB O/N=C/Nc1ccccc1 1669675 FEUZPLBUEYBLTN-UHFFFAOYSA-N 136.154 1.516 30 40 ADEB COc1ccccc1OCC#N 2383551 RUUDKUXGUIMMAB-UHFFFAOYSA-N 163.176 1.598 30 40 ADEB in-vitro C=C[C@@H](C)CCO 2566283 VTCQTYOGWYLVES-ZCFIWIBFSA-N 100.161 1.191 30 40 ADEB C=CC(=O)Nc1ccc(C#N)cc1 34133704 BVVAIXVPRJKYMO-UHFFFAOYSA-N 172.187 1.683 30 40 ADEB CC[C@H](CO)Nc1ncccc1C#N 35100470 RKNBLZLXVCYNMX-SECBINFHSA-N 191.234 1.136 30 40 ADEB N#C[C@H]1CCCCS1 82411277 ZUBIQKKIDXWWHU-ZCFIWIBFSA-N 127.212 1.796 30 40 ADEB in-vitro N#Cc1cc(Cl)ccc1NN 83324992 FGZIMRFWZGQNAA-UHFFFAOYSA-N 167.599 1.497 30 40 ADEB Cc1nn(C)cc1C#C[Si](C)(C)C 203600053 IBMSYXSHURWPLK-UHFFFAOYSA-N 192.338 1.957 30 40 ADEB O=CC12CC(C(F)(F)F)(C1)C2 219777718 YOSAIASTLCWKDG-UHFFFAOYSA-N 164.126 1.918 30 40 ADEB C#C[C@]1(O)CCCC[C@@H]1C 1670135 PMCQAVDMFZFUEH-IUCAKERBSA-N 138.210 1.561 30 40 ADEB CCC1(CC)C(=O)NC=C(C)C1=O 1846202 WELBEQNHUMMKEL-UHFFFAOYSA-N 181.235 1.396 30 40 ADEB in-man C/C(=N\O)c1ccc2c(c1)OCCO2 12410074 OVZBNCGFDLVCLL-YRNVUSSQSA-N 193.202 1.656 30 40 ADEB C=CCn1ccnc1C 13209729 SUILEBXRIVKHGT-UHFFFAOYSA-N 122.171 1.378 30 40 ADEB C=CCN1C(=O)N[C@H](CC(C)C)C1=O 16020831 BKWBUNMIDXNXLV-MRVPVSSYSA-N 196.250 1.139 30 40 ADEB C=CCc1ccc(C#N)cn1 34478652 HGBSZKUINPDVSZ-UHFFFAOYSA-N 144.177 1.682 30 40 ADEB CC(C)(C)[C@@](C)(N)C#N 34627749 RYHBMXCSCBXLJT-ZETCQYMHSA-N 126.203 1.273 30 40 ADEB in-vitro N#Cc1ccccc1OCCCO 36922945 KKTVUJBNEWTVQK-UHFFFAOYSA-N 177.203 1.319 30 40 ADEB in-vitro CC[C@@H](C#N)NC(=O)OC(C)(C)C 39094378 DJRSLDLTFGBKDH-ZETCQYMHSA-N 184.239 1.813 30 40 ADEB in-vitro N#C[C@H]1C[C@@H]2CCCCN2C1 68590683 SRWHNGQWKIVCCI-BDAKNGLRSA-N 150.225 1.384 30 40 ADEB in-vitro N#Cc1cnc2cc(N)ccc2c1 78404179 DQWFUFLFXCXJPU-UHFFFAOYSA-N 169.187 1.689 30 40 ADEB C[C@H]1CCCC[C@@H]1OS(C)(=O)=O 96379060 WQACUBIAIFEJIX-YUMQZZPRSA-N 192.280 1.541 30 40 ADEB CC(=O)C1=CCC=C1 100508029 DTWWENFIJOCCND-UHFFFAOYSA-N 108.140 1.462 30 40 ADEB C/C(=N/O)[C@@H]1/C(=N\O)C[C@H]2[C@@H]1C2(C)C 103984579 HZNCCVUDDGMZDN-OVYXEMKWSA-N 196.250 1.959 30 40 ADEB C#Cc1ccc([N+](=O)[O-])cc1N 104461067 RYWGROJTWVRSSW-UHFFFAOYSA-N 162.148 1.158 30 40 ADEB N#C[C@@H]1CNC[C@@H]1c1cccc(F)c1 210855569 OSBNWBZIMTVKET-MWLCHTKSSA-N 190.221 1.652 30 40 ADEB C=C(Cl)COC[C@@H]1CO1 2045367 NNOVSMDASPKCQK-ZCFIWIBFSA-N 148.589 1.154 30 40 ADEB CO/N=C/c1ccc(C(=O)O)cc1 2643726 GOJYSIUTEMBHIG-UXBLZVDNSA-N 179.175 1.365 30 40 ADEB in-vitro CCCn1c(C)ccc(C#N)c1=O 22121636 OCYMKWFPDYUJFW-UHFFFAOYSA-N 176.219 1.438 30 40 ADEB C#CC(=O)COCc1ccccc1 34540496 PHHKXYZTKLXIGJ-UHFFFAOYSA-N 174.199 1.406 30 40 ADEB COc1ccc(C#N)cc1CN(C)C 75086612 OPJKKCHFHJNUNB-UHFFFAOYSA-N 190.246 1.628 30 40 ADEB C#CCn1c(C(C)=O)cc(C=O)c1C 78404377 IHRXEIYQAZNABI-UHFFFAOYSA-N 189.214 1.445 30 40 ADEB CC[C@H](C)C=NO 252440534 SEWWFHKIKWFJNV-YFKPBYRVSA-N 101.149 1.493 30 40 ADEB Cc1ccsc1[C@@H]1CNC[C@H]1C#N 409422620 ISJXKXVBTNBAMG-RKDXNWHRSA-N 192.287 1.883 30 40 ADEB C=CCOCCC(=O)OCC=C 1640802 RPVFJOIVXCZWPD-UHFFFAOYSA-N 170.208 1.308 30 40 ADEB Cc1cc(=O)n2c(c1C#N)SCC2 3186185 XTGMGRLUINIGIT-UHFFFAOYSA-N 192.243 1.134 30 40 ADEB CCc1noc(C)c1C#N 19043422 ODCUNNPNBDODHN-UHFFFAOYSA-N 136.154 1.417 30 40 ADEB in-vitro N#C[C@H]1Cc2ccc(F)cc21 34089581 VNNGYSSYVOTZGA-SSDOTTSWSA-N 147.152 1.989 30 40 ADEB in-vitro CC[C@@H](CO)Nc1ncccc1C#N 35100469 RKNBLZLXVCYNMX-VIFPVBQESA-N 191.234 1.136 30 40 ADEB CC1(C)OCCC[C@H]1C=O 39061208 UXLOICYSUUPOLQ-ZETCQYMHSA-N 142.198 1.391 30 40 ADEB O=CCC[C@H]1CCCO1 60710383 HLTCUAKDVXMDQE-ZETCQYMHSA-N 128.171 1.145 30 40 ADEB C/N=C/c1ccc(Cl)nc1 201428570 DEKHTFGAQSFDNI-RUDMXATFSA-N 154.600 1.784 30 40 ADEB N#C/N=C/Nc1ccccc1F 256049464 AAWNFVHEQCNKAW-UHFFFAOYSA-N 163.155 1.747 30 40 ADEB C[C@@H]1CN(CCC#N)C(=S)S1 5048882 LNCBGWAULHBLFS-ZCFIWIBFSA-N 186.305 1.622 30 40 ADEB Cn1c(N)nc2cc(C#N)ccc21 5116676 VWOBVMUYALAJKO-UHFFFAOYSA-N 172.191 1.027 30 40 ADEB O=C(OC[C@H]1CO1)c1cccs1 5812861 ZKZQFILNHCVSPG-ZCFIWIBFSA-N 184.216 1.304 30 40 ADEB [N-]=[N+]=Nc1ccc2[nH]c(=O)[nH]c2c1 8385519 XJDHLHBUBKHYKI-UHFFFAOYSA-N 175.151 1.798 30 40 ADEB Cc1[nH]c(N)nc(=S)c1CCC#N 17014787 AXTLVZBBUASUQY-UHFFFAOYSA-N 194.263 1.486 30 40 ADEB O=C(O)c1ccc(/N=C\[C@@H]2CO2)cc1 17126104 WEGIASLPACOVSN-QQCYMQAYSA-N 191.186 1.486 30 40 ADEB C[C@H](C#N)C1CCNCC1 34580557 LRWFHPWEQXPIDX-SSDOTTSWSA-N 138.214 1.146 30 40 ADEB CCOC(=O)[C@H](C=O)c1ccccc1 37625889 NLEKOKANBOZZLQ-SNVBAGLBSA-N 192.214 1.532 30 40 ADEB in-vitro C[C@H](C#N)CNC(=O)OC(C)(C)C 39094394 WSUKSIUVTGLCTO-SSDOTTSWSA-N 184.239 1.671 30 40 ADEB Cc1nc2scc(C)n2c1/C=N/O 57324171 JXMBMAMBLXMQQZ-YCRREMRBSA-N 195.247 1.821 30 40 ADEB N#C[C@H](N)c1cc(F)c(F)c(F)c1 62711871 XCVARQUYKJAWDI-ZETCQYMHSA-N 186.136 1.627 30 40 ADEB CCOc1ccc(O)c(/C=N/O)c1 96517723 PHQRLNBWJNAPJN-UXBLZVDNSA-N 181.191 1.599 30 40 ADEB CC(=O)/C(=N/O)C(C)C 100079586 KKWRXTVMYYRSMZ-VOTSOKGWSA-N 129.159 1.062 30 40 ADEB C[Si](C)(C)C#Cc1cc(N)ccn1 197614951 QUIUOOOAJWBBRD-UHFFFAOYSA-N 190.322 1.893 30 40 ADEB N#C[C@@H]1CNC[C@H]1c1cccs1 259747884 STMKXATTZSMSRH-HTQZYQBOSA-N 178.260 1.575 30 40 ADEB C[C@@H](F)COCCC#N 261002679 TUJNIJWMSPCADS-ZCFIWIBFSA-N 131.150 1.275 30 40 ADEB CCOC(=O)C(=C(C)C)[N+](=O)[O-] 1681306 RHEPXCWAKVQQRE-UHFFFAOYSA-N 173.168 1.120 30 40 ADEB C#CCN[C@@H](C)CC 6412293 MMUSQLTVJWLCEI-ZETCQYMHSA-N 111.188 1.008 30 40 ADEB C=CCNCC(F)(F)F 20033533 NWXJQPBOJWODIW-UHFFFAOYSA-N 139.120 1.324 30 40 ADEB in-vitro C/[N+]([O-])=C\c1ccc(C#N)cc1 31830139 FFCBANXLHSMECF-YRNVUSSQSA-N 160.176 1.117 30 40 ADEB N#CC(C#N)c1nccs1 34364195 NCXHGHDGPYKVJO-UHFFFAOYSA-N 149.178 1.274 30 40 ADEB C=CC[C@@H]1CCCN1 38292444 NVQFTQHETVOVON-SSDOTTSWSA-N 111.188 1.315 30 40 ADEB NCC#Cc1ccccc1F 52887731 BCYHPMGTJYYYNN-UHFFFAOYSA-N 149.168 1.136 30 40 ADEB Cc1nn(C)cc1/C(=N\O)C(F)F 72209517 DIIWCRIQJXTOEN-IZZDOVSWSA-N 189.165 1.172 30 40 ADEB CC1(C(=O)O)CCC(=NO)CC1 217635502 DXDKWNULCYVGRM-UHFFFAOYSA-N 171.196 1.482 30 40 ADEB CCCCc1nn(C)c(N)c1C#N 225829024 DUUHOKWGEWOQOO-UHFFFAOYSA-N 178.239 1.217 30 40 ADEB CCCCCCCCn1nnnc1N 1712724 LENVMHVEFPRXPD-UHFFFAOYSA-N 197.286 1.616 30 40 ADEB N#C[C@H]1[C@@H](CCCN)[C@H]2CC[C@@H]1C2 5062812 XTVTXBQGIUPBKR-ZRUFSTJUSA-N 178.279 1.911 30 40 ADEB CC[C@H](CO)ON=C(C)C 5599352 XDXCRFIJAXPDLL-SSDOTTSWSA-N 145.202 1.170 30 40 ADEB C#CCNC(=O)NC1CCCCC1 5938959 SDJHNXGRYSHAAC-UHFFFAOYSA-N 180.251 1.252 30 40 ADEB C=C(CC)[C@H]1CCCN1 72207970 VNWKASJTAMYPIR-MRVPVSSYSA-N 125.215 1.705 30 40 ADEB C=CCCn1nc2ccccn2c1=O 125358408 OFGWYPURQQFFGT-UHFFFAOYSA-N 189.218 1.072 30 40 ADEB C#Cc1ccc(CC(=O)OC)cc1 141905412 JREQRTIHRUYCFD-UHFFFAOYSA-N 174.199 1.383 30 40 ADEB CO/N=C/c1ccc(F)cc1F 146371377 DKGPHRYZMVRUOP-VZUCSPMQSA-N 171.146 1.945 30 40 ADEB CCCc1nc(N)nc(C)c1C#N 223695982 NCIVFLBTRMSWCJ-UHFFFAOYSA-N 176.223 1.191 30 40 ADEB ON=Cc1c(F)cccc1F 252470037 PGWOZJHFLGQGDU-UHFFFAOYSA-N 157.119 1.773 30 40 ADEB COc1cc(N)cc(Cl)c1C#N 575721096 WQMRODKUTPODST-UHFFFAOYSA-N 182.610 1.802 30 40 ADEB C#CCn1c(CO)nc2ccccc21 1424697 YGFIZWCDNCGTKT-UHFFFAOYSA-N 186.214 1.162 30 40 ADEB N#Cc1ccc(/N=C2\CCCN2)cc1 2638054 ABLZCYHDUXETSM-UHFFFAOYSA-N 185.230 1.972 30 40 ADEB C(#Cc1ccccc1)COC[C@@H]1CO1 5124994 LIHPMMGNQGWPDD-GFCCVEGCSA-N 188.226 1.454 30 40 ADEB C#C[C@@](C)(O)CCCCC 5227474 ZBDMJPAJZFSKPR-SECBINFHSA-N 140.226 1.951 30 40 ADEB CC(C)(C)COS(C)(=O)=O 5352403 KNIBMLHGILXPOS-UHFFFAOYSA-N 166.242 1.009 30 40 ADEB in-vitro CCn1ncc(/C=N\O)c1C 18161908 NGWDPILMOAAZCI-UITAMQMPSA-N 153.185 1.020 30 40 ADEB O=C[C@H]1CCO[C@H]1c1ccccc1 33369642 KWXZFFHOJDWLRB-MNOVXSKESA-N 176.215 1.963 30 40 ADEB Cc1ncnc(Cl)c1C#N 75085074 DGFULNPICFYUOW-UHFFFAOYSA-N 153.572 1.310 30 40 ADEB in-vitro C=CCCC[C@@H](C=C)S(C)(=O)=O 75403652 GXOUZLSXWPQEQG-SECBINFHSA-N 188.292 1.942 30 40 ADEB CCO/C=C/C(=O)CC 77292202 YMCSAYVUHVKCMT-AATRIKPKSA-N 128.171 1.516 30 40 ADEB in-vitro O/N=C1/C/C(=N\O)c2ccccc21 104375423 VPQPJUDANCCIRW-PNQPDEHRSA-N 176.175 1.447 30 40 ADEB COc1cccc(C#N)c1OC(C)=O 216771097 FGGUWEVKKPJPQE-UHFFFAOYSA-N 191.186 1.492 30 40 ADEB CN/C(S)=N/N=C/c1cccs1 6792506 GVSCOAYJXHCUMB-WEVVVXLNSA-N 199.304 1.587 30 40 ADEB O=C1COC(=O)/C1=C\c1ccccc1 17004375 NCACHNJDCPTIOU-TWGQIWQCSA-N 188.182 1.196 30 40 ADEB C=CC[C@@H](N)C(=O)OC(C)(C)C 34179623 FFDXLHHMGNXXAG-SSDOTTSWSA-N 171.240 1.232 30 40 ADEB CCOc1ccc(/C=N/O)c(C)n1 72224163 CITQSELAIDUYLB-UXBLZVDNSA-N 180.207 1.597 30 40 ADEB C=CC(=O)c1ccncc1 83943760 MKNJJNFVIWDHEM-UHFFFAOYSA-N 133.150 1.450 30 40 ADEB C#C[C@@H](N)c1cccc(OC)c1 83944810 GJEHYADXBCZVMG-SNVBAGLBSA-N 161.204 1.328 30 40 ADEB CC[C@]1(C(C)C)O[C@@]1(C)C(=O)OC 85657815 YFYOSXMUIAAIOH-VHSXEESVSA-N 186.251 1.753 30 40 ADEB C#C[c-]1cccc1 98177463 YQQSBIZRAHYWNU-UHFFFAOYSA-N 89.117 1.387 30 40 ADEB C[C@]12CC[C@@H]3[C@]1(C)CO[C@]3(C#N)C2=O 100746577 UVYIEJBOTUVLOT-SNXWAXQRSA-N 191.230 1.284 30 40 ADEB C=CCOc1nnc(C)s1 585652433 NFQZUBXYSQKTKY-UHFFFAOYSA-N 156.210 1.411 30 40 ADEB C[C@H]1N/C(=N\C#N)Nc2ccccc21 16609775 PTXBYNGQQPVUBZ-SSDOTTSWSA-N 186.218 1.600 30 40 ADEB C/C(=N\N)c1ccccc1O 17313696 FMVDSUCZMVVYMK-UXBLZVDNSA-N 150.181 1.075 30 40 ADEB N#CCNc1ccccn1 28294859 FEINEANIUFIBBQ-UHFFFAOYSA-N 133.154 1.017 30 40 ADEB in-vitro C=C[C@@H](C)C(=O)OCC 33505689 WDCCXADRWCXXOR-ZCFIWIBFSA-N 128.171 1.372 30 40 ADEB C/N=C(/N)Cc1ccccc1 62994469 JMORVQOERVTHIW-UHFFFAOYSA-N 148.209 1.216 30 40 ADEB CCN1CCc2ccc(C#N)cc21 95635133 XGRYXSRRDDTPQX-UHFFFAOYSA-N 172.231 1.941 30 40 ADEB in-vitro CC(=O)/C=C\C(C)C 100018178 IYMKNYVCXUEFJE-PLNGDYQASA-N 112.172 1.788 30 40 ADEB endogenous,in-man CC(C)CN1CC[C@H](C=O)C1 217552238 QJHGCKOUHODEBD-VIFPVBQESA-N 155.241 1.163 30 40 ADEB COC(=O)C1(C=O)CCCCC1 34540401 ZKTJOSITANDHAI-UHFFFAOYSA-N 170.208 1.309 30 40 ADEB in-vitro N#Cc1cnc(C(F)(F)F)nc1 35322955 IGNHQIRJJFLMDF-UHFFFAOYSA-N 173.097 1.367 30 40 ADEB O=C(O)/C=N/Nc1ccc(F)cc1 57217759 XPKDHLDDJGUSBC-BJMVGYQFSA-N 182.154 1.308 30 40 ADEB c1cc2c(c([C@H]3CO3)c1)OCC2 59154297 CPXXMCPFAWHWBG-SECBINFHSA-N 162.188 1.693 30 40 ADEB COc1ccc(CN)cc1C#N 82164251 QHAVONPWXPPJTK-UHFFFAOYSA-N 162.192 1.026 30 40 ADEB in-vitro CCOC(=O)[C@@]1(CC)O[C@@]1(C)CC 86166130 LUKKYCUZBHWMME-VHSXEESVSA-N 186.251 1.897 30 40 ADEB C[C@H]1CCCCN1C[C@H]1CO1 238808734 RHTYNAZCTYYECS-IUCAKERBSA-N 155.241 1.260 30 40 ADEB CC(=NO)C1CC1 252338861 HTMLLPBZMWBCDN-UHFFFAOYSA-N 99.133 1.247 30 40 ADEB O=C(C=NO)c1ccccc1 254493202 MLNKXLRYCLKJSS-UHFFFAOYSA-N 149.149 1.329 30 40 ADEB CN(C)Cc1ccc(C#N)cn1 261304310 SQEXGANUVFNFPU-UHFFFAOYSA-N 161.208 1.015 30 40 ADEB COCC[C@H](C=O)CC(C)C 575423913 SODRJUKBSXFDDR-VIFPVBQESA-N 158.241 1.884 30 40 ADEB O/N=C\c1ccc2c(c1)OCO2 4538730 VDAJDWUTRXNYMU-WTKPLQERSA-N 165.148 1.223 30 40 ADEB CC(C)OCCCC#N 19477789 RNFRXIFBMRGYDJ-UHFFFAOYSA-N 127.187 1.715 30 40 ADEB in-vitro Cc1cc(C)nc(C#N)c1 26459476 AQFRWFUYNPZERK-UHFFFAOYSA-N 132.166 1.570 30 40 ADEB in-vitro C=CCCCCCC[C@H](O)CN 26896032 IMDAYECKULOONR-JTQLQIEISA-N 171.284 1.833 30 40 ADEB Cc1cc(NC2CC2)ncc1C#N 72223804 ZGORIYDEYBOWHA-UHFFFAOYSA-N 173.219 1.836 30 40 ADEB CN(C)c1ccc(C#CC(=O)O)cc1 82501881 OCLNMLVVYYMGHO-UHFFFAOYSA-N 189.214 1.189 30 40 ADEB CC1(C)[C@]2(C)CC[C@]1(C#N)[C@@H](O)[C@@H]2O 216527104 QQUXIOXOVHYTLZ-HLFFCZDVSA-N 195.262 1.058 30 40 ADEB N#CCC(=O)CC(F)F 256052451 NJLXCTXNTFYMRR-UHFFFAOYSA-N 133.097 1.124 30 40 ADEB O=C1CCNC/C1=C\c1ccccc1 1628527 YLZHKYLBIUOBOE-DHZHZOJOSA-N 187.242 1.632 30 40 ADEB CC(C)c1cc(C#N)n(C)n1 12398964 ZVIRODGIRAUUPT-UHFFFAOYSA-N 149.197 1.415 30 40 ADEB COC(=O)CC[C@H]1CCCC/C1=N/O 13763454 ARSAFDDXCNXRDN-IDTVXWRCSA-N 199.250 1.960 30 40 ADEB CCC(/C=N/O)CC 18058546 FQRMVGKAQSXDPC-FNORWQNLSA-N 115.176 1.883 30 40 ADEB C/C=N/CC(F)(F)F 19795290 LEKJNDHIFWVREI-KRXBUXKQSA-N 125.093 1.639 30 40 ADEB C=CCOCC(F)F 72265758 MBVZDLLNSHZDIC-UHFFFAOYSA-N 122.114 1.454 30 40 ADEB in-vitro CCc1c(C#N)cc(C(C)=O)n1C 78404471 SIGVKYJCFKJALX-UHFFFAOYSA-N 176.219 1.662 30 40 ADEB COc1ccc(NC(=O)C#N)cc1 104237109 IWZOOWFEGUTVQE-UHFFFAOYSA-N 176.175 1.157 30 40 ADEB O=C[C@H]1CCO[C@@H](C(F)(F)F)C1 306286961 XZGSERIWXMUUKF-NTSWFWBYSA-N 182.141 1.543 30 40 ADEB C=C(C)C#CC[C@@H](C)O 2390322 ISBXAXQCXXKEHA-MRVPVSSYSA-N 124.183 1.337 30 40 ADEB C=CC[C@@H](NC[C@H](C)O)C(C)C 3882398 AMIFYBJJDWGDDG-VHSXEESVSA-N 171.284 1.558 30 40 ADEB O=[N+]([O-])c1ccc(/C=N\O)cc1 4759249 WTLPAVBACRIHHC-YVMONPNESA-N 166.136 1.403 30 40 ADEB in-vitro CCCC/C(=N/OCC)C(N)=O 5048404 CJCBUPVGJQICQR-YFHOEESVSA-N 172.228 1.054 30 40 ADEB C#CCNC(=O)c1cc2ccccc2[nH]1 12926254 YJJCKRMNNKRFJV-UHFFFAOYSA-N 198.225 1.531 30 40 ADEB COc1ccc(/C=N/CCCO)cc1 18098343 LUMGWGPAMVKWGR-FMIVXFBMSA-N 193.246 1.497 30 40 ADEB C=CCNCc1cccc(C#N)c1 19875776 APXXCLRLVMXMRK-UHFFFAOYSA-N 172.231 1.834 30 40 ADEB in-vitro N#Cc1ccc(NCCCO)cc1 34652388 HRPASSWJHQAQCT-UHFFFAOYSA-N 176.219 1.353 30 40 ADEB C=CC[C@@H]1CCC[C@H]1N 60714364 ZYSFCZXVKZBMTC-HTQZYQBOSA-N 125.215 1.690 30 40 ADEB in-vitro COc1ccc(F)cc1CC=O 95740104 DRGICVCSLCAAIX-UHFFFAOYSA-N 168.167 1.576 30 40 ADEB C=C(C)[C@H]1C[C@H](O)[C@H]2O[C@]2(C)C1 104210130 CKMIMEZOECJNFX-AXTSPUMRSA-N 168.236 1.491 30 40 ADEB Cc1ccnc(C2(C#N)CC2)c1 202078633 QWZHXFOQXYUKBQ-UHFFFAOYSA-N 158.204 1.945 30 40 ADEB CCC[C@H]1NC(=N)NC(C)=C1C(C)=O 408731033 KBVWNFSYRRDEQH-MRVPVSSYSA-N 195.266 1.146 30 40 ADEB O=CCOCCc1ccccc1 2384612 IPTBGLHPPBSVHE-UHFFFAOYSA-N 164.204 1.445 30 40 ADEB C=CC#CCC 2564049 BYSRUWKGUGERFI-UHFFFAOYSA-N 80.130 1.586 30 40 ADEB C=CC[C@@]1(O)C[C@@H](C)N(C)C[C@H]1C 4343005 HAYJMKCUHUHZDC-GMTAPVOTSA-N 183.295 1.654 30 40 ADEB CC(C)(C#N)C(=O)N1CCCC1 15015270 DTDZOHAJINLELT-UHFFFAOYSA-N 166.224 1.159 30 40 ADEB in-vitro N#CCC1(C#N)CCOCC1 33359281 QBNGKWDKDHYYHE-UHFFFAOYSA-N 150.181 1.220 30 40 ADEB in-vitro CC(C)[C@@H]1OCC[C@H]1C=O 75528694 MOHINRSHGDUKKL-YUMQZZPRSA-N 142.198 1.246 30 40 ADEB Cc1ccc(CC#N)n1C 205739909 ITKIJSYXHINZIA-UHFFFAOYSA-N 134.182 1.400 30 40 ADEB CC[C@@](C)(C#N)N1CCOCC1 19872658 FHCHHLCZCPAHBB-VIFPVBQESA-N 168.240 1.011 30 40 ADEB CC(=O)/C(=C\N)Cc1ccccc1 24717056 SJVWKYMDWRWYCY-FLIBITNWSA-N 175.231 1.661 30 40 ADEB C=C(CCC)CC(=O)O 39410361 ZAXXTXNUKUKYJT-UHFFFAOYSA-N 128.171 1.817 30 40 ADEB O=C[C@H]1CCCN1CC1CC1 217551728 KVCDDTKPDHOGQT-SECBINFHSA-N 153.225 1.060 30 40 ADEB CC(C)C1=NO[C@H](C#N)C1 217837698 SZWGXNNTQMQCJX-LURJTMIESA-N 138.170 1.311 30 40 ADEB C#CC[C@@](C)(O)c1ccncc1 231525001 GMMTYGKDCCGUTH-SNVBAGLBSA-N 161.204 1.312 30 40 ADEB C[S+](C)B(Cl)Cl 299888503 MAPWWGGNLBIVQF-UHFFFAOYSA-N 143.855 1.327 30 40 ADEB C#CCN[C@H]1CCCC[C@@H]1C(C)=O 54969054 BTXVJMQLXLINKM-MNOVXSKESA-N 179.263 1.357 30 40 ADEB C[C@]1(C#N)CCCS1 85399322 LELSDQAZXARHFP-ZCFIWIBFSA-N 127.212 1.796 30 40 ADEB C=CCC1(O)C[C@@H]2CC[C@@H](C1)N2C 100159640 GGFSOCCIXCDGTH-UWVGGRQHSA-N 181.279 1.550 30 40 ADEB CCCCC/C(=N\O)C(C)=O 104041697 CVRXVGUWTKLMFD-CMDGGOBGSA-N 157.213 1.986 30 40 ADEB COC(=O)C12CCCC(C#N)(C1)C2 575623992 MJQLJPHKCROSLJ-UHFFFAOYSA-N 179.219 1.633 30 40 ADEB Cc1ccc(-c2n[nH]c(CC#N)n2)cc1 1647542 WKBJGNCUYXEFMP-UHFFFAOYSA-N 198.229 1.846 30 40 ADEB N#C[C@H]1OCCc2ccccc21 2565597 ARLGORVIXMZQDV-SNVBAGLBSA-N 159.188 1.824 30 40 ADEB in-vitro C=CCNC(=S)Nc1cccnc1 16789955 UUSFUDLPFIRKEX-UHFFFAOYSA-N 193.275 1.554 30 40 ADEB N#Cc1ccc(CNC2CC2)cc1 22171922 HJOGHIUFZSESGR-UHFFFAOYSA-N 172.231 1.810 30 40 ADEB in-vitro C#CCNC(=O)c1ccc(Cl)o1 32719046 ZDEZKGVTBAIZPM-UHFFFAOYSA-N 183.594 1.296 30 40 ADEB C#CCOc1ccccc1[C@@H](C)O 35627181 QTOVVJFIHYZSQK-SECBINFHSA-N 176.215 1.752 30 40 ADEB in-vitro CCOC(=O)c1ccc(C#N)c(C)n1 83659936 OHUZMLXSSQGBSY-UHFFFAOYSA-N 190.202 1.438 30 40 ADEB Cc1ccc(NC(=O)C#N)cc1 104241791 AQTLQUNYSFNVCF-UHFFFAOYSA-N 160.176 1.457 30 40 ADEB COc1cc(C#N)cc(CN)c1OC 225722020 FXHJMDXZYNQSEO-UHFFFAOYSA-N 192.218 1.034 30 40 ADEB COCC(=O)c1ccc(F)c(C#N)c1 306465539 FAVWAWURSLCXKQ-UHFFFAOYSA-N 193.177 1.526 30 40 ADEB C/C(=N/O)c1ccccc1 160091 JHNRZXQVBKRYKN-CLFYSBASSA-N 135.166 1.885 30 40 ADEB N#CCC(=O)c1cccc(O)c1 16124875 PFBPPCYZCCXUAH-UHFFFAOYSA-N 161.160 1.489 30 40 ADEB C/C(=N\N)c1nc2ccccc2[nH]1 16942566 SESJMHHKIGEDRH-AWNIVKPZSA-N 174.207 1.246 30 40 ADEB CC(=O)C[C@@H](C)C#N 39067178 KTCGZVXFIGQRNB-RXMQYKEDSA-N 111.144 1.125 30 40 ADEB Cn1c2c(cc(C#N)c1=O)CCCC2 82675026 BWGFDJAYNQDVMJ-UHFFFAOYSA-N 188.230 1.136 30 40 ADEB COc1ccc(C#N)c(N)c1C 90530339 CDZMIQSRVJVDFS-UHFFFAOYSA-N 162.192 1.458 30 40 ADEB in-vitro N/N=C\c1cccc(C(F)(F)F)c1 98175584 HUORSYLUSVYYTR-ACAGNQJTSA-N 188.152 1.998 30 40 ADEB Cc1nc(N)nc(C(C)(C)C)c1C#N 219684331 RAVDQOPTQGDKQJ-UHFFFAOYSA-N 190.250 1.536 30 40 ADEB N#CCS(=O)(=O)c1cccs1 95417 JWLFPYPXODBUFB-UHFFFAOYSA-N 187.245 1.045 30 40 ADEB CC(=O)[C@H](O)[C@@H]1[C@H](CC#N)C1(C)C 2228981 LQAIHLLZVVNIMP-CIUDSAMLSA-N 181.235 1.122 30 40 ADEB C=C[C@@]1(C)CCC(=O)O1 6032061 QESPSAHXYXIGBG-ZETCQYMHSA-N 126.155 1.268 30 40 ADEB endogenous,in-man N#Cc1c(-c2ccccc2)noc1N 11851101 BQNWRJWQLYUVKN-UHFFFAOYSA-N 185.186 1.795 30 40 ADEB in-vitro N#Cc1c(O)ccc(F)c1F 26522326 RBEFTDOWLXTNFB-UHFFFAOYSA-N 155.103 1.542 30 40 ADEB CC(C)(C)C(=O)N[C@@](C)(C#N)C1CC1 32859908 VFYZCHGIASMKMY-NSHDSACASA-N 194.278 1.841 30 40 ADEB C#C[C@H](NC(C)=O)c1ccccc1 34427833 MDKARKRQSRKNGU-NSHDSACASA-N 173.215 1.497 30 40 ADEB C#CCOc1ccsc1C(=O)O 70994444 SEOYGNVRLUHOOA-UHFFFAOYSA-N 182.200 1.458 30 40 ADEB Fc1ccc(F)c2c1OC[C@H]1O[C@H]21 104469345 GFTUYHBPDJBUON-MUWHJKNJSA-N 184.141 1.797 30 40 ADEB in-vitro N#Cc1ccc2c(n1)NCCC2 228904655 QQZZUSVYIWAFTL-UHFFFAOYSA-N 159.192 1.311 30 40 ADEB CC(C)[C@H](O)C#C[C@@H](O)C(C)C 1596801 FHOQZOTZSZDBES-NXEZZACHSA-N 170.252 1.024 30 40 ADEB CC[C@]1(C#N)O[C@@H]1C 1598465 CFLZGSAMLGMHTN-PHDIDXHHSA-N 111.144 1.077 30 40 ADEB CC(C)(O)C#CC#Cc1ccccc1 3164010 VYMCMMJVDDPYFI-UHFFFAOYSA-N 184.238 1.812 30 40 ADEB CC(=O)CC(=O)ON=C1CCCCC1 6022412 JCSDEQARALJLDJ-UHFFFAOYSA-N 197.234 1.829 30 40 ADEB CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\O)[C@@H]2N 13404936 OGTKYQNLHJRKMD-NKTUWHJSSA-N 182.267 1.600 30 40 ADEB N#CCCNCC1CCC1 34653376 SARFCDTUMALQJM-UHFFFAOYSA-N 138.214 1.290 30 40 ADEB in-vitro C=CC[C@@H](N)c1ccncc1 42395147 OHUCTOFHNCFEPP-SECBINFHSA-N 148.209 1.658 30 40 ADEB in-vitro Cc1ccccc1-n1nc(C)c(C#N)n1 57353032 HDZHBIWQBLBHDS-UHFFFAOYSA-N 198.229 1.756 30 40 ADEB CCOc1ccc(C#N)c(O)c1 59788223 QFRVBXPKBRRUNS-UHFFFAOYSA-N 163.176 1.663 30 40 ADEB COCCC1(C#N)CCC1 78210707 GUXSMGBQNJMDSY-UHFFFAOYSA-N 139.198 1.717 30 40 ADEB CCn1c(C(C)=O)cc(C#N)c1C 78404452 KCIJAYQPPOYVRF-UHFFFAOYSA-N 176.219 1.891 30 40 ADEB N#C[C@@H](N)c1cc2cnccc2o1 218704541 YLNOHNAHVWJBDD-SSDOTTSWSA-N 173.175 1.351 30 40 ADEB C=C[C@](C)(O)C(C)(C)C 1766582 VHCAZBIUJQZQCZ-QMMMGPOBSA-N 128.215 1.970 30 40 ADEB N#Cc1cn[nH]c1NCc1cccnc1 4343098 NJRRRTBCGBWZOF-UHFFFAOYSA-N 199.217 1.288 30 40 ADEB C=C(C)[C@@H](CC#N)C/C(=N\O)C(C)=O 4729297 WMSBVOCKGRCGBO-QTLFRQQHSA-N 194.234 1.902 30 40 ADEB C=C(C)C#C[C@@H](O)C(C)C 12401224 BFMYHVFFFLJULH-SECBINFHSA-N 138.210 1.583 30 40 ADEB Cc1cccc(NC(=O)/C=N/O)c1C 17002264 PRPGCAGEBHARKN-IZZDOVSWSA-N 192.218 1.702 30 40 ADEB in-vitro C#CC(C)(C)N1CC[C@H](O)[C@@H](C)C1 19798217 NRUDMNCWYTZHLH-UWVGGRQHSA-N 181.279 1.101 30 40 ADEB N#CCNc1cc(F)cc(F)c1 20054607 ZHUFMZZUZCLUDC-UHFFFAOYSA-N 168.146 1.900 30 40 ADEB C=CCCO[C@H](C)C(=O)O 26515385 YZEUQGORHPHYHI-ZCFIWIBFSA-N 144.170 1.052 30 40 ADEB in-vitro CC1(C)CCCN[C@H]1C#N 39038109 YSWCOOQBONHEHB-ZETCQYMHSA-N 138.214 1.288 30 40 ADEB in-vitro C#Cc1cc(C)nc(C)c1 39048986 GADAGOMYXYMHKZ-UHFFFAOYSA-N 131.178 1.680 30 40 ADEB C=C[C@@H]1CCCCC1=O 1582110 KXCOFXJKQMWSIO-SSDOTTSWSA-N 124.183 1.932 30 40 ADEB N#Cc1ccc(NC(=O)N2CC2)cc1 1718874 DTSJPEAPDBQGCF-UHFFFAOYSA-N 187.202 1.406 30 40 ADEB C#CCNC(=O)[C@@H]1CC=CCC1 12976149 ZFNNWNAUHKNSSN-SECBINFHSA-N 163.220 1.092 30 40 ADEB SCc1cc(CS)ncn1 71404311 JHZLKWFAODCCRT-UHFFFAOYSA-N 172.278 1.336 30 40 ADEB Cc1cnc(CC#N)c([N+](=O)[O-])c1 83137654 LCPSPEDKQLSATN-UHFFFAOYSA-N 177.163 1.364 30 40 ADEB O=C(O)C1C[C@@H]2CCC[C@H](C1)C2=NO 85399497 QDCBCYFDEISDDF-DHBOJHSNSA-N 197.234 1.728 30 40 ADEB C=C(CC(=O)O)C(=O)OCCCC 85483007 DYYFCJRYZVHEKQ-UHFFFAOYSA-N 186.207 1.361 30 40 ADEB C=CCn1ncc(N)c1Cl 95097507 YEPSLVBMUXXIGP-UHFFFAOYSA-N 157.604 1.305 30 40 ADEB CCOC(=O)c1cc(C#N)cnc1C 96515760 NEJOOOQDGVMSFX-UHFFFAOYSA-N 190.202 1.438 30 40 ADEB C/C(Cc1ccccc1O)=N\O 100090832 ADTKUXKRWVIVAX-JXMROGBWSA-N 165.192 1.785 30 40 ADEB C#Cc1ccc2[nH]nc(C(=O)O)c2c1 306661970 SMYHQVOXKJJZAB-UHFFFAOYSA-N 186.170 1.242 30 40 ADEB O=C(CCC1CCCC1)NO 3818531 PCDWXHSMVLWAMG-UHFFFAOYSA-N 157.213 1.462 30 40 ADEB in-vitro CC(=O)O[C@H](C#N)c1cccc(O)c1 6692715 HRVSUXZPCHILOC-SNVBAGLBSA-N 191.186 1.520 30 40 ADEB in-vitro CN(C)CCOc1cccc(C#N)c1 11950166 OOORMPRSIIQSGG-UHFFFAOYSA-N 190.246 1.499 30 40 ADEB in-vitro CC1(C=O)CCCC1 34598840 ZUGYJALETFVYJV-UHFFFAOYSA-N 112.172 1.766 30 40 ADEB in-vitro N#Cc1cccc([C@@H]2CCCN2)c1 40442583 PLLPVRDNESICJD-NSHDSACASA-N 172.231 1.983 30 40 ADEB CCO[P@@](C)(=O)CC[C@H](N)C#N 40456563 YVCPVGCJBLPBPU-JVXZTZIISA-N 190.183 1.172 30 40 ADEB C[C@H]1C[C@H](C#N)CCO1 69857770 FXTMJUSPCNZIDP-NKWVEPMBSA-N 125.171 1.325 30 40 ADEB in-vitro C=CCNC[C@@H]1C[C@H]1C 72226133 WVBYPWRKCOXADB-SFYZADRCSA-N 125.215 1.418 30 40 ADEB C#C[C@@H](N)C1CCCCC1 83255209 XIEIQEFDSYPLQZ-SECBINFHSA-N 137.226 1.527 30 40 ADEB in-vitro N#C[C@@H]1[C@H]2CC[C@H]1[C@@H](C(=O)O)C2 238852831 HHOGNAOTSOEFCW-DKXJUACHSA-N 165.192 1.257 30 40 ADEB C=CC[C@@]1(CO)CCCC[C@@H]1O 1702405 OFRDPGRMWYUHMS-UWVGGRQHSA-N 170.252 1.476 30 40 ADEB N#Cc1ccccc1CSCCO 5717299 HVZMGABTQWZIBV-UHFFFAOYSA-N 193.271 1.784 30 40 ADEB N#CCn1c(=O)sc2ccccc21 6118698 TXOKQMSSJAIOPM-UHFFFAOYSA-N 190.227 1.587 30 40 ADEB CN/C(=N\O)c1ccccc1 17426791 RWCDVMCTURHUQH-UHFFFAOYSA-N 150.181 1.042 30 40 ADEB C#C[C@@H](CN1CCCC1)N1CCCC1 22579177 JBZKIJYLGDRJHZ-LBPRGKRZSA-N 192.306 1.180 30 40 ADEB N#CCc1ccc(F)cn1 44368512 KVZUOWYTUQYRMV-UHFFFAOYSA-N 136.129 1.287 30 40 ADEB in-vitro C[C@H]1C[C@@]1(C)C=O 78019145 OHFSZUCYHXAZPX-WDSKDSINSA-N 98.145 1.231 30 40 ADEB O=CCc1cccc2cccnc12 82703787 KMQUEYCXLBJMET-UHFFFAOYSA-N 171.199 1.976 30 40 ADEB C=C(C)[C@H]1C[C@@H](O)[C@H]2O[C@]2(C)C1 104210140 CKMIMEZOECJNFX-SGIHWFKDSA-N 168.236 1.491 30 40 ADEB C[S+]=C1C=C/C(=C\N(C)C)S1 409415828 OIOAIPNNWLOYSN-VOTSOKGWSA-N 186.325 1.535 30 40 ADEB O=C(CF)C1=CC(Cl)=CCC1=O 685936009 GKZKJEODDBYZSR-UHFFFAOYSA-N 188.585 1.547 30 40 ADEB Cc1nccn1-c1cc(C#N)ccn1 19475730 CZUAYUIAZRJRPC-UHFFFAOYSA-N 184.202 1.447 30 40 ADEB O=C[C@H]1CCCCCC1=O 23704450 NRWWBIUKYXKRGS-SSDOTTSWSA-N 140.182 1.335 30 40 ADEB CCOC(=O)[C@H](S)CC 39416101 PVWKSDFVGFGMKY-RXMQYKEDSA-N 148.227 1.258 30 40 ADEB in-vitro N#Cc1cc2c(nc1Cl)CCOC2 43404712 RBUNTZJDWXSXNN-UHFFFAOYSA-N 194.621 1.679 30 40 ADEB in-vitro Cc1nc(CC#N)ccc1[N+](=O)[O-] 86498429 XNEMQRQHKVRAEA-UHFFFAOYSA-N 177.163 1.364 30 40 ADEB ON=C1C[C@@H]2CC[C@H](C1)O2 256051932 LDKJTRBZBWEPPJ-KNVOCYPGSA-N 141.170 1.158 30 40 ADEB C#CC1(OC[C@H]2CO2)CCCCC1 1583144 YAFBKWFCKDWOKE-SNVBAGLBSA-N 180.247 1.738 30 40 ADEB O=CCc1ccc(F)c(F)c1 2581083 PCHWWIIMNHDKDC-UHFFFAOYSA-N 156.131 1.706 30 40 ADEB COc1ccc(/C=N\N(C)C)cc1 12417082 PVQPFXNCYNPSQL-FLIBITNWSA-N 178.235 1.591 30 40 ADEB N#CCCn1ccc(C(F)(F)F)n1 26547498 SPLIFMCZVSDIMY-UHFFFAOYSA-N 189.140 1.816 30 40 ADEB Cn1nc(C(F)(F)F)cc1CC#N 72209698 ISEAHNXKEIXGTH-UHFFFAOYSA-N 189.140 1.505 30 40 ADEB COc1cc(/C=N/O)cc2ncoc12 78496469 VRXLCPXVZFSVGL-NYYWCZLTSA-N 192.174 1.645 30 40 ADEB N#Cc1c(F)ccc([N+](=O)[O-])c1N 97447161 OLVYIQOIYHAYDU-UHFFFAOYSA-N 181.126 1.188 30 40 ADEB in-vitro N#C[C@@H]1C[C@H]2CC[C@H]1O2 100631551 SOCKWJNQKNADLU-RRKCRQDMSA-N 123.155 1.077 30 40 ADEB in-vitro CC1(C)SC(=O)[C@@H](C=O)S1 408720355 LLJBVYVQVHETLG-SCSAIBSYSA-N 176.262 1.297 30 40 ADEB CC(C)C[C@@H](C)[C@@H](C#N)C(N)=O 1710254 ITZSEDHRDGBEHQ-HTQZYQBOSA-N 168.240 1.294 30 40 ADEB O=c1cc(CS)nc2ccccn12 19415295 KUFCXHYHIPEVSK-UHFFFAOYSA-N 192.243 1.124 30 40 ADEB in-vitro CC(=O)c1ccc(C#N)cn1 39069792 HLPONRCXYZPNFJ-UHFFFAOYSA-N 146.149 1.156 30 40 ADEB Cc1cccc(C#CCO)c1C 53327678 IBLVBYBPFYBTHS-UHFFFAOYSA-N 160.216 1.647 30 40 ADEB C#Cc1cnc(Br)nc1 95725626 PDYDYVSGJWJTSU-UHFFFAOYSA-N 183.008 1.220 30 40 ADEB in-vitro COC(=O)c1cccc(F)c1CC#N 98213709 ZBNCXBRZFRYZMS-UHFFFAOYSA-N 193.177 1.678 30 40 ADEB Cc1ccc([C@H]2CNC[C@@H]2C#N)s1 409423923 VZAFJFWWBKXCMY-IUCAKERBSA-N 192.287 1.883 30 40 ADEB C=C(C)n1c(=O)n(N)c2ccccc21 335301 OKHMCWVGGRACLP-UHFFFAOYSA-N 189.218 1.007 30 40 ADEB CO/N=C1/CCCc2[nH]c(=O)ccc21 4114890 BJQUMZQJMQHMPZ-XFXZXTDPSA-N 192.218 1.062 30 40 ADEB O=C1/C(=N\O)CCc2ccccc21 8627257 CMBOOGVJHNRHQC-LUAWRHEFSA-N 175.187 1.646 30 40 ADEB CC(C)N1C[C@@H]2CCC[C@H](C1)C2=NO 12506077 UHONYJVJCKIJFU-AOOOYVTPSA-N 196.294 1.957 30 40 ADEB C[C@@H]1CCCN(CC(C)(C)C=O)C1 13536085 FSRFAKPGOMNYNQ-SNVBAGLBSA-N 183.295 1.943 30 40 ADEB Cc1cccc(OCCC(=O)NO)c1 19504549 GMIBUONZOFCIDT-UHFFFAOYSA-N 195.218 1.269 30 40 ADEB in-vitro N#C[C@@H](c1cccnc1)N1CCCC1 19933977 UZGUUPTXLSESMD-NSHDSACASA-N 187.246 1.742 30 40 ADEB in-vitro N#Cc1nc(-c2cccnc2)[nH]c1C#N 72284281 WQTDWSVOJGTEGU-UHFFFAOYSA-N 195.185 1.215 30 40 ADEB C[C@H]1C[C@H](C=O)CCO1 75522934 NPRLTZBYFRFJBB-NKWVEPMBSA-N 128.171 1.000 30 40 ADEB O=CC12CCC(C1)C2 78192670 BFNCOQPLXRBAAW-UHFFFAOYSA-N 110.156 1.376 30 40 ADEB CC(C)(C)c1nc(N)ncc1C#N 88346042 ZWXPGQKCEMVVOS-UHFFFAOYSA-N 176.223 1.228 30 40 ADEB Cc1cccc(/C=N\O)n1 100491557 OIKGFMHISSQNRL-YVMONPNESA-N 136.154 1.198 30 40 ADEB CCOC(=O)c1c[nH]c(/C=N/O)c1C 104355966 YITQISRRLPCFQD-VZUCSPMQSA-N 196.206 1.308 30 40 ADEB C=CCn1nc(C(C)(C)C)ccc1=O 335319421 YPMYGCVEDWYGGS-UHFFFAOYSA-N 192.262 1.727 30 40 ADEB N#C[C@@H]1CCCc2c[nH]nc2C1 575424854 PHRLQDRREZFEPP-SSDOTTSWSA-N 161.208 1.428 30 40 ADEB CCCCCCCOS(=O)(=O)O 2510106 MIHVYISIUZTFER-UHFFFAOYSA-N 196.268 1.776 30 40 ADEB O=C1C=C(O)C(=O)c2c(O)cccc21 13135984 VYGYXAIGQZWAQC-UHFFFAOYSA-N 190.154 1.213 30 40 ADEB biogenic,in-vitro Fc1ccc(OC[C@H]2CO2)c(F)c1 19256757 MGDNUWJCVFIMAJ-SSDOTTSWSA-N 186.157 1.742 30 40 ADEB CCCNc1ccc(N)cc1C#N 20134932 WWBVGIRNXSACCO-UHFFFAOYSA-N 175.235 1.962 30 40 ADEB C[C@H](N)c1ccc(OCC#N)cc1 35229601 BMMCEAKEUPJLOD-QMMMGPOBSA-N 176.219 1.609 30 40 ADEB C=CCc1cccc(OC)n1 43209563 BSJFJABVHNHPMS-UHFFFAOYSA-N 149.193 1.819 30 40 ADEB CC(C)CN1CCC[C@H](C=O)C1 54217787 ZBAMMPJSMMFPMM-JTQLQIEISA-N 169.268 1.553 30 40 ADEB Cc1ccc(C[C@H](C#N)CO)s1 85395032 GLOCQKBHUVJNPN-MRVPVSSYSA-N 181.260 1.731 30 40 ADEB N#Cc1cccc(C(=O)c2ncco2)c1 85651128 BSLKKDUMCRMAIB-UHFFFAOYSA-N 198.181 1.777 30 40 ADEB COC(=O)C#Cc1cc(C)cc(F)c1 95632276 ZBWIIIFYSNZNEX-UHFFFAOYSA-N 192.189 1.659 30 40 ADEB C=CCCC(=O)NCCc1ccoc1 96119249 MGFTVLREJONEPW-UHFFFAOYSA-N 193.246 1.905 30 40 ADEB COc1cc(/C=N/O)ccc1O 96900263 RJJVVYVLHWMYAA-WEVVVXLNSA-N 167.164 1.209 30 40 ADEB Cc1oncc1CC#N 213541257 IOIOSAXXNVIVDJ-UHFFFAOYSA-N 122.127 1.049 30 40 ADEB C=CCn1c(C#N)cc(N)c1OCC 225873569 CNQXUAJWUREUNO-UHFFFAOYSA-N 191.234 1.527 30 40 ADEB ON=Cc1nc2ccccc2o1 254479690 VVTQRZVUIOHZMQ-UHFFFAOYSA-N 162.148 1.636 30 40 ADEB Cc1cc(C)n(-c2ncc(C#N)cn2)n1 3125213 SZFYVLYHQDPXNO-UHFFFAOYSA-N 199.217 1.151 30 40 ADEB CC1(C)CC(=O)[C@](C)(C=O)C1 3851261 WFZUMRRSSAKEIO-VIFPVBQESA-N 154.209 1.581 30 40 ADEB COC(=O)C1=CC(=O)[C@@H]2CCCC[C@H]12 8655541 AYJPOMUIJCKGMH-JGVFFNPUSA-N 194.230 1.475 30 40 ADEB N/N=C(\c1ccccc1)c1ccccn1 17302717 NPIHYGZWEUGMNG-NTCAYCPXSA-N 197.241 1.793 30 40 ADEB C=CCNC(=O)Cc1ccc(N)cc1 19488460 FQWSZGGVEAELDD-UHFFFAOYSA-N 190.246 1.114 30 40 ADEB Cc1ccnc(S)c1C#N 35567250 NCTVSNGGQMLUTD-UHFFFAOYSA-N 150.206 1.550 30 40 ADEB O=C(O)CO/N=C/c1ccccc1F 68892444 HMRKGADJOOJFQP-VZUCSPMQSA-N 197.165 1.261 30 40 ADEB COc1cc(C#N)c(C#N)cc1OC 75578378 BDSTWWJVHJRQHV-UHFFFAOYSA-N 188.186 1.447 30 40 ADEB CCC(C)=NO 242701543 WHIVNJATOVLWBW-UHFFFAOYSA-N 87.122 1.247 30 40 ADEB N/C(=N\O)c1cnccc1C1CC1 256050204 DDTUNEFKLIQLFI-UHFFFAOYSA-N 177.207 1.054 30 40 ADEB N#C[C@@H]1CNC[C@@H]1c1ccc(F)cc1 259660840 JTKMPCFWVSREDF-MWLCHTKSSA-N 190.221 1.652 30 40 ADEB C=CCO[C@@H]1CO[C@]2(CCCNC2)C1 306139282 STVRYIGTAYZQIT-WDEREUQCSA-N 197.278 1.100 30 40 ADEB C=C1CCCN(C[C@H]2CCOC2)C1 575616624 UIDPGPIAJYLOOJ-LLVKDONJSA-N 181.279 1.675 30 40 ADEB O=C1CS[C@H](c2ccccc2)N1O 532286 GXNKWOZRSCUUBK-SECBINFHSA-N 195.243 1.650 30 40 ADEB O=C(O)C#Cc1ccccc1F 8764143 STVAOWAAIBCKAN-UHFFFAOYSA-N 164.135 1.262 30 40 ADEB C[C@@H](/N=C\c1ccccc1)C(=O)O 16926103 ZWCWCFVOZXCYOX-XNYAHFKXSA-N 177.203 1.579 30 40 ADEB CN[C@H](C#N)c1ccc(C)cc1 19987945 LNZRZCQWIDFKRO-SNVBAGLBSA-N 160.220 1.779 30 40 ADEB C#Cc1c[nH]c2ncccc12 24730340 ATJRDGOAKWWOJY-UHFFFAOYSA-N 142.161 1.544 30 40 ADEB CN[C@]1(C#N)CCC[C@@H](C)C1 26515449 HPNGIDYZJBTBLJ-RKDXNWHRSA-N 152.241 1.678 30 40 ADEB in-vitro CCOC(=O)C[C@@H](C)S 33975162 FPBCNQQYLDBWMH-RXMQYKEDSA-N 148.227 1.258 30 40 ADEB endogenous,in-man Fc1ccc2c(c1)CC[C@H]([C@H]1CO1)O2 35635771 GVZDIJGBXSDSEP-GHMZBOCLSA-N 194.205 1.918 30 40 ADEB in-vitro CCCc1noc(N)c1C#N 39112848 FPVMGEBMPNDUMM-UHFFFAOYSA-N 151.169 1.081 30 40 ADEB Cn1cc2c(c(C#N)c1=O)CCCC2 49806274 IGMRBBFAVBHJRR-UHFFFAOYSA-N 188.230 1.136 30 40 ADEB C[C@]12CCCC(F)(F)[C@H]1O2 66055186 IUTWRMJACWUALU-WDSKDSINSA-N 148.152 1.963 30 40 ADEB N#C/N=C\N1CC2CCC(CC2)C1 104200630 FJLHXZMEUYKEJZ-WQLSENKSSA-N 177.251 1.618 30 40 ADEB C=CCOC(=O)CCCC 1665012 PWYXVVREDGESBB-UHFFFAOYSA-N 142.198 1.906 30 40 ADEB endogenous,in-man C[C@@H]1O[C@H]1c1ccc2c(c1)OCO2 1670833 PRWGVTRVRYDTQS-QUBYGPBYSA-N 178.187 1.875 30 40 ADEB SCCNCCc1ccccc1 4775654 SWQCRWGJYVDLAO-UHFFFAOYSA-N 181.304 1.749 30 40 ADEB CC[C@@H](C=O)NC(=O)OC(C)(C)C 13588580 NBDAUFXJXMBQRC-ZETCQYMHSA-N 187.239 1.489 30 40 ADEB in-vitro C[C@H]1CCC[C@]2(CO2)C1 55027010 WMHAWNWXMPALBK-JGVFFNPUSA-N 126.199 1.966 30 40 ADEB O=C[C@@H]1CCOc2ccccc21 70159878 RUHDMIRVAFTNRL-QMMMGPOBSA-N 162.188 1.752 30 40 ADEB in-vitro CO[C@@H](C#N)c1ccsc1 85090820 FHUVIDQCGRLAEA-ZETCQYMHSA-N 153.206 1.959 30 40 ADEB C=CCc1ccc(OC)nc1 90411268 VKLOKUBKCRMJDE-UHFFFAOYSA-N 149.193 1.819 30 40 ADEB C#CCOc1ccccc1/C=N/O 100196098 VMONQQVWIPRJJI-DHZHZOJOSA-N 175.187 1.507 30 40 ADEB COS(=O)(=O)c1cccc(F)c1 221362403 KLINELVCVRRAJI-UHFFFAOYSA-N 190.195 1.161 30 40 ADEB N#C[C@@H]1CNC[C@@H]1c1ccco1 238557836 PMZPTIWKADYAHB-SFYZADRCSA-N 162.192 1.106 30 40 ADEB N#Cc1c(F)cccc1NC=O 159340 INLVQEHHHBRCDD-UHFFFAOYSA-N 164.139 1.266 30 40 ADEB Cc1ccsc1/C=N/n1cnnc1 255796 RHWLAJGSMALZQE-NYYWCZLTSA-N 192.247 1.530 30 40 ADEB COC(=O)/C=C\c1ccc(C#N)cc1 12359674 CDZMIJFSAZPYEZ-SREVYHEPSA-N 187.198 1.744 30 40 ADEB C=CCNc1ncccc1N 20278630 IGEWIVCSXLXNKP-UHFFFAOYSA-N 149.197 1.262 30 40 ADEB C=C(C)CN(CC#N)CC(=C)C 31638049 HQOGSDQFTKUNLW-UHFFFAOYSA-N 164.252 1.964 30 40 ADEB in-vitro C/N=C/c1cn(-c2ccccc2)nn1 34402250 WPOSYULCQYLJNT-YRNVUSSQSA-N 186.218 1.316 30 40 ADEB C#CCn1cc(C#N)cc1C(C)=O 78404442 DBJXRLBVTRETRY-UHFFFAOYSA-N 172.187 1.196 30 40 ADEB N#Cc1cc(F)ncc1F 85344370 PTCKULLMIMIVQX-UHFFFAOYSA-N 140.092 1.231 30 40 ADEB in-vitro N#C[C@H]1CCOC2(CCC2)C1 86903707 HZVTYMSWVCWFEU-QMMMGPOBSA-N 151.209 1.859 30 40 ADEB C#Cc1ccc(Cl)nn1 95835378 HSQKIWUBKOPOGK-UHFFFAOYSA-N 138.557 1.111 30 40 ADEB in-vitro N#C[C@H]1C[C@@H]2C=C[C@@H]1C2 100014718 BMAXQTDMWYDIJX-BWZBUEFSSA-N 119.167 1.722 30 40 ADEB C=CCC1(O)C[C@H]2CC[C@H](C1)N2C 100159636 GGFSOCCIXCDGTH-NXEZZACHSA-N 181.279 1.550 30 40 ADEB C[C@@H](C#N)OCC(F)F 130631304 GIJSKZNRRDTEID-BYPYZUCNSA-N 135.113 1.180 30 40 ADEB C#C[C@H]1CCO[C@H]1C 575423713 QUWJGMUUNHBTRR-BQBZGAKWSA-N 110.156 1.045 30 40 ADEB C#CCOC(=O)OCC(F)F 1083811034 OYFPMYQWHYOQKG-UHFFFAOYSA-N 164.107 1.038 30 40 ADEB C1C[C@@H]2O[C@H]2CC[C@@H]2O[C@H]2C1 4099864 HLGDWSHQZUFCJF-JBDRJPRFSA-N 154.209 1.485 30 40 ADEB CCOC(=O)[C@@H]1O[C@@]1(C)CC(C)C 5857761 PUIUZWMTQGBAIE-WPRPVWTQSA-N 186.251 1.753 30 40 ADEB N#Cc1cccc(Cn2ccnc2)c1 12525125 BTCQQQUDIZILEJ-UHFFFAOYSA-N 183.214 1.803 30 40 ADEB CCC/C(C)=N/CCCO 16929861 ATGBKRVHMORQBX-CMDGGOBGSA-N 143.230 1.630 30 40 ADEB C[C@@H](NN)c1ccc(C#N)cc1 19273640 FCYXPKXBKLFIAO-SSDOTTSWSA-N 161.208 1.083 30 40 ADEB C/C(=N\O)c1ccc2[nH]c(=O)[nH]c2c1 32627133 DVHWMURJSSFXRW-LFYBBSHMSA-N 191.190 1.054 30 40 ADEB in-vitro O=C(O)c1ccc(CS)c(F)c1 36893576 SXPMGUOIMIQSEV-UHFFFAOYSA-N 186.207 1.954 30 40 ADEB in-vitro CC[C@H](C#N)N1CCCC1 37355446 GIZMBLLDGLCEQX-MRVPVSSYSA-N 138.214 1.384 30 40 ADEB C[C@@H]1CCCC[C@]12CO2 55026990 OEZJCNRSWITYNU-SFYZADRCSA-N 126.199 1.966 30 40 ADEB C=CC[C@@H]1CCC[C@@H]1N 60714358 ZYSFCZXVKZBMTC-SFYZADRCSA-N 125.215 1.690 30 40 ADEB in-vitro O/N=C1/CCCc2occc21 100212004 XLJSELFTFQSTNL-CLFYSBASSA-N 151.165 1.794 30 40 ADEB Cc1cc2c(C#N)ccnc2[nH]1 217427718 XNKLPGSMBXUSHN-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB N#Cc1cc(O)c(Br)cn1 307670655 QXCKFHGGWOUCAE-UHFFFAOYSA-N 199.007 1.421 30 40 ADEB CN(C)/C=N/c1ccc2c(c1)OCO2 4159500 GXVCKGMMZBZUJR-IZZDOVSWSA-N 192.218 1.637 30 40 ADEB CC(=O)/C=N/Nc1ccccc1 12338552 PWELTGGNVDVIGR-JXMROGBWSA-N 162.192 1.673 30 40 ADEB in-vitro CN(N=O)c1ccccc1C#N 32181633 WAOBBRGOPVKNSQ-UHFFFAOYSA-N 161.164 1.676 30 40 ADEB O=CC(F)(F)C(F)F 39409424 NPALSCWRCKJVLK-UHFFFAOYSA-N 130.040 1.086 30 40 ADEB CC(=O)Nc1cccc(/C(C)=N\O)c1 100567520 ZZCYPMNOIVNFHS-GHXNOFRVSA-N 192.218 1.843 30 40 ADEB O=CC[C@H]1CCCCO1 107114748 GILZHONTPSTKOK-SSDOTTSWSA-N 128.171 1.145 30 40 ADEB N#C[C@@H]1CC(c2ccco2)=NO1 217837115 LPOZQGZFOPSTED-LURJTMIESA-N 162.148 1.296 30 40 ADEB CCOc1c(N)cc(C#N)cc1OC 223703085 MLXHIXWYDAARNB-UHFFFAOYSA-N 192.218 1.548 30 40 ADEB CCCC#Cc1cccc(=O)o1 1674394 ZBBAEBMUNLYVDM-UHFFFAOYSA-N 162.188 1.791 30 40 ADEB CC/C=C/CC=O 1843472 GXANMBISFKBPEX-ONEGZZNKSA-N 98.145 1.542 30 40 ADEB endogenous,in-man N#Cc1c(O)[nH]c2ccccc2c1=O 5974905 CRRUFISVDCIBAP-UHFFFAOYSA-N 186.170 1.105 30 40 ADEB in-vitro COc1nc(N=[N+]=[N-])nc(N=[N+]=[N-])n1 13765097 XIUIFXPDHFDRIJ-UHFFFAOYSA-N 193.130 1.764 30 40 ADEB N#Cc1ccc2cc(O)ccc2n1 34294545 IXFQKRWFXAANSY-UHFFFAOYSA-N 170.171 1.812 30 40 ADEB CCN(CC)c1ccc(N)cc1C#N 39185375 DLTCNSCTTAYBHI-UHFFFAOYSA-N 189.262 1.987 30 40 ADEB N#Cc1ccc([C@H]2CCCN2)cc1 44135352 RARTUGVXCLIADN-LLVKDONJSA-N 172.231 1.983 30 40 ADEB C=CCOc1nccn2nc(C)cc12 585651328 CSTIVABMRJUVNB-UHFFFAOYSA-N 189.218 1.603 30 40 ADEB C=CCc1ccc(C(=O)NC)cc1 1249951365 GIJVSTNSJPNWSW-UHFFFAOYSA-N 175.231 1.775 30 40 ADEB N#CCCC(=O)c1ccc[nH]1 1615151 DNDZKKHETGPERT-UHFFFAOYSA-N 148.165 1.501 30 40 ADEB C=CCOC[C@@H](C)OC(=O)C(C)C 5452647 GPLCZEINTGHOBL-SECBINFHSA-N 186.251 1.777 30 40 ADEB OCC#Cc1ccc(Cl)cc1F 6453222 LPOJCHGDWWPGOS-UHFFFAOYSA-N 184.597 1.823 30 40 ADEB Cc1cc(C#N)c(C)o1 32302473 HNZSIJYEHRTXHF-UHFFFAOYSA-N 121.139 1.768 30 40 ADEB in-vitro C=C[C@@H](CO)NC(=O)OC(C)(C)C 34078091 HYVYNSIWYIWTCK-ZETCQYMHSA-N 187.239 1.058 30 40 ADEB N#C[C@H](F)C(=O)c1ccccc1 39054780 KDBUXQMYUUDVDV-QMMMGPOBSA-N 163.151 1.731 30 40 ADEB CC(C)OCC[C@](C)(N)C#N 45208278 MIGNBGGQKTZFOY-QMMMGPOBSA-N 156.229 1.042 30 40 ADEB C[C@H]1C[C@@H](C=O)CCO1 75522940 NPRLTZBYFRFJBB-BQBZGAKWSA-N 128.171 1.000 30 40 ADEB CC(=O)/C(=N/O)C(=O)c1ccccc1 100068306 JVPIIQSFMRUIAP-LUAWRHEFSA-N 191.186 1.289 30 40 ADEB CC(=O)/C=C(\O)c1ccccn1 100715637 XECTXAVLTHXJRS-TWGQIWQCSA-N 163.176 1.570 30 40 ADEB CC(C)CN1CC[C@H]2O[C@@H]2C1 103719300 CEXPERKAJSKMIM-RKDXNWHRSA-N 155.241 1.116 30 40 ADEB CN(C)/C(=N/O)c1ccccc1 104197720 VGBGFVSJERYBJM-MDZDMXLPSA-N 164.208 1.384 30 40 ADEB COC(=O)[C@H](C#N)CC1CC(C)C1 252500939 TZXHWNVSWCYWEZ-HACHORDNSA-N 181.235 1.735 30 40 ADEB C[C@H](F)COCCC#N 261002677 TUJNIJWMSPCADS-LURJTMIESA-N 131.150 1.275 30 40 ADEB C=C(C)CCC[C@@H](C)[C@@H](O)C=O 1587842 GHEHLAKTQJFKHN-ZJUUUORDSA-N 170.252 1.929 30 40 ADEB CN(C)/N=C\c1ccc([N+](=O)[O-])cc1 4831019 IPBHNKLEYSNEBU-YFHOEESVSA-N 193.206 1.490 30 40 ADEB C=C1[C@@H](O)C[C@H]2C[C@@H]1C2(C)C 5455871 LCYXQUJDODZYIJ-VGMNWLOBSA-N 152.237 1.970 30 40 ADEB endogenous,in-man O=C[C@@H]1COc2ccccc21 24323057 UYKRFVFZLRLLKA-SSDOTTSWSA-N 148.161 1.362 30 40 ADEB CCC[C@H]1CCC(=O)[C@@H](C=O)C1 43651622 AVRHHWKLNFCJBG-DTWKUNHWSA-N 168.236 1.971 30 40 ADEB Cc1ccnc2nc(CC#N)[nH]c12 45821141 IAZHCZZYVVAUGK-UHFFFAOYSA-N 172.191 1.332 30 40 ADEB in-vitro C[C@@H](CC#N)NC(=O)c1cccnc1 50336427 BJKGUSVBKGEFDZ-QMMMGPOBSA-N 189.218 1.114 30 40 ADEB CC(=O)COc1ccc(C#N)cc1F 75881349 ZYAXBMBHCPMZJX-UHFFFAOYSA-N 193.177 1.665 30 40 ADEB N#C[C@@H]1CCC[C@H](N)C1 82411542 HAIYDUXBYLBVSV-RQJHMYQMSA-N 124.187 1.027 30 40 ADEB in-vitro N#Cc1ccccc1/C(Cl)=N/O 211688586 QFVFRSLQIGHBGN-FLIBITNWSA-N 180.594 1.933 30 40 ADEB C=C(C)CNC(=O)OC(C)C 1678734 FNXDIHPYVKEGSF-UHFFFAOYSA-N 157.213 1.697 30 40 ADEB C#CCCC(OCC)OCC 4533207 QWAJZYXNDIJUFC-UHFFFAOYSA-N 156.225 1.799 30 40 ADEB C[C@]12CCC(=O)C=C1C=CC2=O 4984100 BJCAUHKYGUHRLI-JTQLQIEISA-N 162.188 1.421 30 40 ADEB CON=C1CCCCC1 5997978 LCXYEPLVWLASCI-UHFFFAOYSA-N 127.187 1.953 30 40 ADEB C#CCNCCc1c[nH]c2ccccc12 6854794 COXIKHIZIXKURO-UHFFFAOYSA-N 198.269 1.933 30 40 ADEB N#Cc1ccc(S)c(F)c1 36886341 XQILTZVEPXZDKI-UHFFFAOYSA-N 153.181 1.986 30 40 ADEB in-vitro C=C(C)COCCC1CCNCC1 42772046 HVWIZBULOUEWJT-UHFFFAOYSA-N 183.295 1.969 30 40 ADEB N#CC1(c2ccc(F)cc2)CC(O)C1 83141738 ULIJSKFEYXIVAS-UHFFFAOYSA-N 191.205 1.742 30 40 ADEB COC(=O)c1c(C)ccnc1C#N 116531476 XSBCMGJFSBCRPP-UHFFFAOYSA-N 176.175 1.048 30 40 ADEB Cc1cc([C@@H]2CO2)n(CC2CC2)n1 217530818 SEMWFSLCRGKTHT-JTQLQIEISA-N 178.235 1.673 30 40 ADEB CCCn1c(C#N)cc(N)c1C 225851338 IFHCEUVOTOOWSZ-UHFFFAOYSA-N 163.224 1.660 30 40 ADEB CCn1c(C#N)cc(N)c1N(C)C 225863278 AZBPJGKYSUZVJE-UHFFFAOYSA-N 178.239 1.028 30 40 ADEB N#Cc1ncc(O)cc1Br 306166546 BDDVKWWUFWQUEB-UHFFFAOYSA-N 199.007 1.421 30 40 ADEB C=CCNc1n[nH]c(=S)o1 5668040 DOIOGDLUQVZCGO-UHFFFAOYSA-N 157.198 1.330 30 40 ADEB C/C(N)=N\c1ccc([N+](=O)[O-])cc1 13138804 FTMKJEGLDYVQPA-UHFFFAOYSA-N 179.179 1.603 30 40 ADEB C#CC[C@](C)(O)C1CC1 39147361 ACLUVCXYRQYQHX-QMMMGPOBSA-N 124.183 1.171 30 40 ADEB N#Cc1nccc(C2CC2)n1 116394478 GSPGKJBETFTACI-UHFFFAOYSA-N 145.165 1.226 30 40 ADEB CC1(C)CC(C(=O)CC#N)C1 307070911 FRWOOSGBWOVTPP-UHFFFAOYSA-N 151.209 1.905 30 40 ADEB Cc1nc(CC=O)ccc1F 953051523 SRZZLNRAEDCYBJ-UHFFFAOYSA-N 153.156 1.271 30 40 ADEB C#CC[N+](C)(C)CC(=C)C 1247535 XIXZBYVXYMNSNR-UHFFFAOYSA-N 138.234 1.272 30 40 ADEB C#C[C@@](C)(O)[C@@H]1C[C@@H]2C=C[C@H]1C2 3881357 FNQWHJAPJGOWMA-LMLFDSFASA-N 162.232 1.583 30 40 ADEB CC(C)N1CCC(=NO)CC1 4291334 RMFFSKKIWBIELK-UHFFFAOYSA-N 156.229 1.321 30 40 ADEB CC(=O)/C(=N\O)[C@H]1[C@@H](CC#N)C1(C)C 11535992 JHPAYJKVOPFBFW-JNUJICMOSA-N 194.234 1.591 30 40 ADEB biogenic CCN/C(C)=C/C(C)=O 36447769 MIMYJENZYVAQIZ-AATRIKPKSA-N 127.187 1.089 30 40 ADEB Cc1ccc(C(=O)NO)cc1Cl 63021791 YSBKJXALZCVBRX-UHFFFAOYSA-N 185.610 1.767 30 40 ADEB N#Cc1c(C(F)(F)F)noc1N 96525840 AYIFLZXCCRJLOJ-UHFFFAOYSA-N 177.085 1.147 30 40 ADEB COc1ccc(C(=O)CC#N)c(O)c1 199557786 NRKIMZXZCCGFOX-UHFFFAOYSA-N 191.186 1.497 30 40 ADEB CO[C@@]12C=C[C@@H](CC1)C[C@H]2C#N 256124621 XQFSLPUVWRXWSQ-GUBZILKMSA-N 163.220 1.881 30 40 ADEB N#CCc1nccn1Cc1ccccc1 331392 BMZHQSYXCWLVBE-UHFFFAOYSA-N 197.241 1.997 30 40 ADEB COc1cc(CC=O)ccc1O 895803 GOQGGGANVKPMNH-UHFFFAOYSA-N 166.176 1.142 30 40 ADEB endogenous,in-man N#CCC(=O)c1ccc([N+](=O)[O-])cc1 2565706 DXYPCBNFJFSXFY-UHFFFAOYSA-N 190.158 1.691 30 40 ADEB in-vitro O=C(O)CO/N=C/c1ccccc1 3217914 LJKLAUKCFUAGQZ-UXBLZVDNSA-N 179.175 1.122 30 40 ADEB C/N=C/c1ccccc1O 16991557 XFDQQADEQRAUEK-RMKNXTFCSA-N 135.166 1.441 30 40 ADEB N#Cc1ccnc(NCC2CC2)c1 19489270 NWOYFNFSXZLJIN-UHFFFAOYSA-N 173.219 1.775 30 40 ADEB SCCc1ccc2c(c1)OCO2 34746334 IMEQHZBNJVZGIB-UHFFFAOYSA-N 182.244 1.888 30 40 ADEB N#CCc1ccc2c(c1)OCCO2 35575482 ZONLKONEGHMVBB-UHFFFAOYSA-N 175.187 1.524 30 40 ADEB in-vitro C=C1CCC(CN)CC1 52537256 LDXOZYCFUXFGAG-UHFFFAOYSA-N 125.215 1.692 30 40 ADEB C#Cc1ccc2c(c1)CC2 71253520 UDJGDXMIUPGDCM-UHFFFAOYSA-N 128.174 1.767 30 40 ADEB N#Cc1ccn(C(F)F)n1 72338255 VGVJQMZTVIRWQH-UHFFFAOYSA-N 143.096 1.150 30 40 ADEB N#Cc1cccn1Cc1cccnc1 124207660 KMSAXMPKTIJXCU-UHFFFAOYSA-N 183.214 1.803 30 40 ADEB C[C@H]1CCC[C@@H](C)N1C[C@H]1CO1 134174024 VQLPBHCJVHJGCQ-AEJSXWLSSA-N 169.268 1.648 30 40 ADEB CC(C)n1cc([N+](=O)[O-])cc1C#N 226033390 ROPSHBMGPJGFIN-UHFFFAOYSA-N 179.179 1.849 30 40 ADEB C=C(C)[C@H]1CC[C@@](C)(O)C(=O)C1 968027 JEQLRDRDFLXSHY-WCBMZHEXSA-N 168.236 1.683 30 40 ADEB in-vitro C[N+]1(C)[C@H]2CC[C@@H]1CC(=NO)C2 16952694 VGHFXFBYENIKBO-DTORHVGOSA-O 169.248 1.218 30 40 ADEB N#Cc1cc(O)c(Cl)cc1O 19075668 AOVBRPXANMQGFD-UHFFFAOYSA-N 169.567 1.623 30 40 ADEB O=C1C=C(N2CCCCC2)CC1 38700969 JIKUBTPJYVHIJN-UHFFFAOYSA-N 165.236 1.719 30 40 ADEB C#Cc1cncc(F)c1 62605360 HICJXFHZGYLFJQ-UHFFFAOYSA-N 121.114 1.202 30 40 ADEB N#Cc1cc2ccn(O)c2cc1C#N 66091586 JOFOWZYFDCLKAA-UHFFFAOYSA-N 183.170 1.622 30 40 ADEB Cc1cc([C@@H](C)N)ccc1C#N 95347870 YMRJNHRMERBWPG-MRVPVSSYSA-N 160.220 1.886 30 40 ADEB N#Cc1ncccc1NC1CC1 129803681 JCEHMVLXGQGHDZ-UHFFFAOYSA-N 159.192 1.528 30 40 ADEB COCCn1c(C=O)cc(C#N)c1C 225301118 PNLMTPKWZHKAIM-UHFFFAOYSA-N 192.218 1.127 30 40 ADEB CC/C=C/C(C)=O 2031166 LPCWMYHBLXLJJQ-SNAWJCMRSA-N 98.145 1.542 30 40 ADEB O=c1occn1/N=C/c1ccccc1 16451015 UKCKZBYQZQVCAH-DHZHZOJOSA-N 188.186 1.324 30 40 ADEB C=CCN(CC)CC=C 24495216 BGDTWOQNFJNCKH-UHFFFAOYSA-N 125.215 1.680 30 40 ADEB N#Cc1cnc(-c2cccnc2)nc1 35323093 BRUQDTPKOZAXAU-UHFFFAOYSA-N 182.186 1.410 30 40 ADEB in-vitro CC(C)[C@H]1C[C@@H](C#N)CCO1 39103226 UYOCZEVUQNFQHT-DTWKUNHWSA-N 153.225 1.961 30 40 ADEB COC(=O)c1cnc(C#N)c(Cl)c1 71788951 FJPBMRJEHLCFSY-UHFFFAOYSA-N 196.593 1.393 30 40 ADEB in-vitro CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C/N 100364478 WBNRGDQZHBTRKB-CXBYFFTPSA-N 179.263 1.854 30 40 ADEB N#CCC(=O)c1cc(O)cc(O)c1 228941635 RNOSWKINJRYOST-UHFFFAOYSA-N 177.159 1.194 30 40 ADEB CC(/C=N/O)=N\N=C(C)\C(C)=N\O 256055512 JMJUFCQVHDJAIV-GZGBMRHASA-N 184.199 1.133 30 40 ADEB O=C[C@@H]1CC[C@H](C(F)(F)F)OC1 261507477 IZCJSCHDVLXLFO-NTSWFWBYSA-N 182.141 1.543 30 40 ADEB N#CCNC1(c2ccc(F)cc2)CC1 306287317 KXVSYWWYYUZNDZ-UHFFFAOYSA-N 190.221 1.928 30 40 ADEB C/C=C/C#C/C=C1\C=CC(=O)O1 1567097 ZNOFNADHELRFDF-SYWUFUJHSA-N 160.172 1.563 30 40 ADEB O=C(OC[C@H]1CO1)c1ccccc1 1687447 XRQKARZTFMEBBY-SECBINFHSA-N 178.187 1.242 30 40 ADEB C=C1OC(=O)O[C@]1(C)CC 4342464 NZNQXRMOAPYWRJ-SSDOTTSWSA-N 142.154 1.836 30 40 ADEB Cc1nc(N=[N+]=[N-])n[nH]1 8383096 WGPFYYUKVIIOOX-UHFFFAOYSA-N 124.107 1.055 30 40 ADEB N#CCC12CCCN1CCC2 34448407 LXVPEYNDHDKFQM-UHFFFAOYSA-N 150.225 1.528 30 40 ADEB in-vitro Cc1cc(N(C)C)ccc1[P+](=O)O 38322245 RQGQCGAOGULZGB-UHFFFAOYSA-O 198.182 1.421 30 40 ADEB C#CCOc1cccc([N+](=O)[O-])c1 41634777 YAHAPDMLSIZCRN-UHFFFAOYSA-N 177.159 1.607 30 40 ADEB O=C(O)C1C[C@@H]2CC[C@H](C1)C2=NO 85398740 IXOSXXKNWHHVHV-MEKDEQNOSA-N 183.207 1.337 30 40 ADEB Cc1nc(Cl)c(C#N)cc1C(=O)O 90562893 QSKFTQUGSUMVFH-UHFFFAOYSA-N 196.593 1.613 30 40 ADEB Nc1cccc(CCS)c1 98181699 MSVITQVJLZHYRV-UHFFFAOYSA-N 153.250 1.741 30 40 ADEB CC(=O)OC[C@@]1(CC#N)C[C@@H]1F 98181772 YHYLUXSBVGFFLY-JGVFFNPUSA-N 171.171 1.191 30 40 ADEB N#Cc1cc(/C=C/C(=O)O)ccc1F 6667104 XJTMALWOBFWNIP-DUXPYHPUSA-N 191.161 1.795 30 40 ADEB C/C=C/C=C\C=N/O 15274129 JVAZBPIFVPVRSK-BFLHYJCASA-N 111.144 1.579 30 40 ADEB Cc1cccc(/C=N/O)c1 34518817 YJZULDSAOHKEMO-RMKNXTFCSA-N 135.166 1.803 30 40 ADEB in-vitro CNC(=S)N/N=C1/CCCC[C@@H]1C 56665369 XSCDRQZVOANZMX-RPORLEBXSA-N 199.323 1.646 30 40 ADEB CC/N=C(/N)Cc1ccccc1 59925354 BCAUGPOITXDOHI-UHFFFAOYSA-N 162.236 1.606 30 40 ADEB COCc1cccnc1C#N 61664719 HAXFMSSGTSVBSO-UHFFFAOYSA-N 148.165 1.100 30 40 ADEB CCN(CC)CCC/C(C)=N/O 104320679 LQGSUJCPMGYROC-MDZDMXLPSA-N 172.272 1.959 30 40 ADEB N#Cc1c[nH]c2cncc(F)c12 106485338 WUOMHZPGWNYVLZ-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB C=C(C)[C@]1(O)CCCC[C@H]1N 1547139823 PBVUUDYTMKYMMH-RKDXNWHRSA-N 155.241 1.195 30 40 ADEB CC(C)=CCC1=CC(=O)C=CC1=O 899736 PJERCKGJJBCWEC-UHFFFAOYSA-N 176.215 1.977 30 40 ADEB in-vitro CC[C@@](C)(C#N)OC(C)=O 1555569 KDXFFTRVSGVZQW-ZETCQYMHSA-N 141.170 1.242 30 40 ADEB C=CCCSC(C)=O 1682812 ZKFBKOWREUCLCT-UHFFFAOYSA-N 130.212 1.842 30 40 ADEB CC(C)=NCCN=C(C)C 22028399 KWAQMTIQRQEKCQ-UHFFFAOYSA-N 140.230 1.948 30 40 ADEB Cc1cc(C#N)cs1 64033684 ZZEFHDRVGBYNKP-UHFFFAOYSA-N 123.180 1.928 30 40 ADEB N#Cc1cnc2ccncc2c1O 95534977 BKCKNHQTLNDGGW-UHFFFAOYSA-N 171.159 1.207 30 40 ADEB C#CC1CC(F)C1 585164298 PEQSIJPQSOAQFQ-UHFFFAOYSA-N 98.120 1.368 30 40 ADEB C[C@](O)(CC#N)c1ccccc1 294711 FOVDKSJKIUPIQK-JTQLQIEISA-N 161.204 1.808 30 40 ADEB COC(CCCCC#N)(OC)OC 1758776 XGESFJJIPCOWMF-UHFFFAOYSA-N 187.239 1.663 30 40 ADEB CN(C)/C=C/C(=O)C(F)(F)F 2568893 OPFMBYIQGSJDOB-ONEGZZNKSA-N 167.130 1.193 30 40 ADEB in-vitro SCCNCc1ccccc1 4775673 LDJADHZNGVTQJD-UHFFFAOYSA-N 167.277 1.706 30 40 ADEB CS(=O)(=O)OCc1ccccc1 6019506 ZDKRMIJRCHPKLW-UHFFFAOYSA-N 186.232 1.163 30 40 ADEB C[C@H]1CCCN(CC(C)(C)C=O)C1 13536088 FSRFAKPGOMNYNQ-JTQLQIEISA-N 183.295 1.943 30 40 ADEB N#Cc1cccc(C(F)(F)F)n1 21985252 LXNGKPOIZPTXDL-UHFFFAOYSA-N 172.109 1.972 30 40 ADEB N#Cc1[nH]cnc1Br 38523177 QYUBMLMMDSDYNW-UHFFFAOYSA-N 171.985 1.044 30 40 ADEB CC(C)[C@@H](O)[C@H](C#N)CN1CCCC1 48252124 VGBBYVBQIPIRLF-GHMZBOCLSA-N 196.294 1.239 30 40 ADEB N#C[C@H]1CNC[C@@H]1c1cccc(F)c1 66345432 OSBNWBZIMTVKET-GXSJLCMTSA-N 190.221 1.652 30 40 ADEB Cc1ccc(CCC=O)cn1 70739052 JDICODKFNILNFG-UHFFFAOYSA-N 149.193 1.522 30 40 ADEB in-vitro Cn1ncc(Cl)c1CC#N 72209653 RYQYFRNFBPOQFL-UHFFFAOYSA-N 155.588 1.140 30 40 ADEB C[N+]1=C[CH-]O[C@@H]1N=C1CCCCC1 73417832 SZZNRQNBINNIKB-SNVBAGLBSA-N 180.251 1.580 30 40 ADEB N#CCn1cccc1 78419497 POCVKESNHZPAJL-UHFFFAOYSA-N 106.128 1.012 30 40 ADEB CCC[C@@H](C#N)OC 85090816 LYHMPLWYVLHTDX-LURJTMIESA-N 113.160 1.325 30 40 ADEB N#Cc1cnc(C=O)cc1Cl 95761312 GFJXZSFOAKDRDB-UHFFFAOYSA-N 166.567 1.419 30 40 ADEB C[C@@]12CO[C@]3(C#N)C(=O)[C@]1(C)CC[C@@H]23 100746578 UVYIEJBOTUVLOT-ASXGKARISA-N 191.230 1.284 30 40 ADEB C/C(=N/N)c1ccc(Cl)cc1O 104220505 IRWRNJUYGPEDPK-WZUFQYTHSA-N 184.626 1.728 30 40 ADEB COCC(=O)c1cccc(F)c1C#N 307731240 JRIBXMGXRCMRJV-UHFFFAOYSA-N 193.177 1.526 30 40 ADEB COc1ccccc1C(=O)NCS 5681154 BQJMLKNDXUTGFG-UHFFFAOYSA-N 197.259 1.312 30 40 ADEB CC[C@H](S)CCO 5887786 PRJACVDGNSZBLE-YFKPBYRVSA-N 120.217 1.077 30 40 ADEB N/C(CCc1ccccc1)=N\O 21965031 SNEQBGRXVNQPKZ-UHFFFAOYSA-N 164.208 1.366 30 40 ADEB in-vitro COc1ccc2c(c1)CC[C@H](C=O)C2 32224082 SKMDRKGMUPPLLU-VIFPVBQESA-N 190.242 1.999 30 40 ADEB C=CCSc1nc(OC)cc(=O)[nH]1 59417362 OLFHIIVFBDBVDX-UHFFFAOYSA-N 198.247 1.057 30 40 ADEB COc1ccc(-n2cc(C#N)cn2)cc1 66345519 ZZVNAHFXNNKSOO-UHFFFAOYSA-N 199.213 1.753 30 40 ADEB CC1(C)CCC[C@](N)(C#N)C1 70629092 FPVHWLRYVQKFBG-SECBINFHSA-N 152.241 1.808 30 40 ADEB C=C(C)[C@H](CC(=O)O)OCC 74941842 QUCGYSXIZNECFI-ZETCQYMHSA-N 158.197 1.442 30 40 ADEB in-vitro N#CCC(=O)c1cc(Cl)ccn1 95348248 MJMKAJXTJVXJTH-UHFFFAOYSA-N 180.594 1.831 30 40 ADEB in-vitro CC1(C)[C@H]2CC[C@@]1(C)[C@@H](O)/C2=N\O 225750209 AEBYCLKAXBADIB-QZJPLYDBSA-N 183.251 1.634 30 40 ADEB CC1(C)C(C#N)(C#N)C1(C#N)C#N 391376 JIEYOKFTSKQLLP-UHFFFAOYSA-N 170.175 1.093 30 40 ADEB C=C(C)[C@@H]1CC(=O)[C@@H](C)[C@@H](C(N)=O)C1 4086692 YBBQBDVPSZBVMS-CIUDSAMLSA-N 195.262 1.279 30 40 ADEB SCCOc1ccccc1 4522230 WGZWXVFLOUVQLH-UHFFFAOYSA-N 154.234 1.995 30 40 ADEB in-vitro CC(C)NC(=O)c1ccc(C#N)cc1 12900515 DRERSCNLNGVZMO-UHFFFAOYSA-N 188.230 1.696 30 40 ADEB C=CCN[C@H]1CCCC[C@@H]1O 20130615 OTIPKNWIQIQHLA-IUCAKERBSA-N 155.241 1.066 30 40 ADEB C=C(C)C(=O)NCCc1ccccc1 39218355 GTAFMQMHTPUJMR-UHFFFAOYSA-N 189.258 1.921 30 40 ADEB CC(C)(C)n1cccc(C#N)c1=O 49805346 DAUSUIWLXDGBQN-UHFFFAOYSA-N 176.219 1.475 30 40 ADEB N#Cc1cc(C(=O)O)cs1 82407494 PVVSPMNBTVRMFC-UHFFFAOYSA-N 153.162 1.318 30 40 ADEB N#Cc1ccc(NCC(F)F)nc1 98000799 PJMJVDQZQGUMRX-UHFFFAOYSA-N 183.161 1.630 30 40 ADEB C=CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 100207977 HOADZLUEDQUBQV-DTORHVGOSA-N 193.246 1.348 30 40 ADEB N#Cc1cc(C(F)F)n[nH]1 217780140 KSAYMFLPYQYUFN-UHFFFAOYSA-N 143.096 1.219 30 40 ADEB C=C1OC(=O)O[C@@]1(C)CC 140747 NZNQXRMOAPYWRJ-ZETCQYMHSA-N 142.154 1.836 30 40 ADEB O=C(NO)c1ccc2ccccc2n1 500969 RLBGLCXAYWCPDM-UHFFFAOYSA-N 188.186 1.354 30 40 ADEB in-vitro N#CC1=NN[C@@H](c2ccccc2)S1 5604267 IMLOALVUTVYPGB-SECBINFHSA-N 189.243 1.859 30 40 ADEB Cc1ccc(F)cc1/C(N)=N\O 15922637 XIFDSUOLHAZZEY-UHFFFAOYSA-N 168.171 1.229 30 40 ADEB O/N=C1\CC/C(=N\O)c2ccccc21 18058114 CELWMEBXEIVNLV-WGDLNXRISA-N 190.202 1.837 30 40 ADEB CN[C@@H](C#N)c1ccccc1 19986646 DBCQXQGNNZDYMQ-VIFPVBQESA-N 146.193 1.471 30 40 ADEB in-vitro C=C(CC1CC1)C(=O)OC 32302888 VNQMVNNXQMHOKA-UHFFFAOYSA-N 140.182 1.516 30 40 ADEB in-vitro C#C[C@](C)(O)c1ccc(C)cc1 36360311 LVFAZESDNYAJTH-NSHDSACASA-N 160.216 1.836 30 40 ADEB Cn1c(C#N)ccc1Cn1ccnc1 78404658 GEQNYFCWGFWMHJ-UHFFFAOYSA-N 186.218 1.142 30 40 ADEB C#C[C@H](N)c1cccc(OC)c1 83944812 GJEHYADXBCZVMG-JTQLQIEISA-N 161.204 1.328 30 40 ADEB C#CCOc1csc(C(=O)O)c1 85656711 RPIYCUXQSLWKNX-UHFFFAOYSA-N 182.200 1.458 30 40 ADEB CCOC(=O)[C@H]1[C@H](C=O)C1(C)C 95348092 ZFZXRNVTYVRULM-NKWVEPMBSA-N 170.208 1.021 30 40 ADEB in-vitro O=C(/C=C/O)C1CC1 100604100 CAVBDEMWJZOJQI-ONEGZZNKSA-N 112.128 1.037 30 40 ADEB Cc1c[nH]c2nccc(C#N)c12 238557774 ZPIQZYJNBWKKBU-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB COc1cc(F)ncc1C#N 261261083 KNBSIXMONJLGAD-UHFFFAOYSA-N 152.128 1.101 30 40 ADEB C=CCC[C@H](C)N 3636411 PBEJOEYAKXHDJT-LURJTMIESA-N 99.177 1.300 30 40 ADEB CN(C)/N=C\c1ccc(N(C)C)cc1 5011380 XTVVMOVNQMTDBQ-XFXZXTDPSA-N 191.278 1.648 30 40 ADEB N#CCOc1cccc(CC(=O)O)c1 42417274 DRXKNPHDLIAUKD-UHFFFAOYSA-N 191.186 1.216 30 40 ADEB in-vitro Cc1ccc(/C=N/OCC(=O)O)cc1 68892436 JKSMHSPURXJSHK-IZZDOVSWSA-N 193.202 1.430 30 40 ADEB CSc1ncc(C#N)cc1C 72221984 HXHAILODKQWTCC-UHFFFAOYSA-N 164.233 1.984 30 40 ADEB N#Cc1cc(F)cc(CC(=O)O)c1 83137971 HFSIYMXIVWZATL-UHFFFAOYSA-N 179.150 1.324 30 40 ADEB O=C(NC[C@@H]1CO1)NC1CCCCC1 95096826 YCRGUAJTIDROCH-SECBINFHSA-N 198.266 1.017 30 40 ADEB O/N=C\CCC/C=N/O 100441623 AVRPCDNPQAKCNP-XGXWUAJZSA-N 130.147 1.077 30 40 ADEB CC(=O)O/N=C(\C)c1ccccc1O 103567382 IDGZAIMNRXPJNW-YRNVUSSQSA-N 193.202 1.679 30 40 ADEB in-vitro Cc1cc(C)c(C#N)cc1N 104645592 HZFCDUZHYMJUMQ-UHFFFAOYSA-N 146.193 1.757 30 40 ADEB N#C[C@H]1[C@H]2CC[C@H]1[C@H](C(=O)O)C2 238852832 HHOGNAOTSOEFCW-HSNKUXOKSA-N 165.192 1.257 30 40 ADEB CC[C@@H](C)[C@]1(C)O[C@H]1C(=O)OC 4577750 YXFJXZHEINXRQW-FJXKBIBVSA-N 172.224 1.363 30 40 ADEB CC[C@H]1O[C@@H]1C 19260482 BCJPEZMFAKOJPM-RFZPGFLSSA-N 86.134 1.184 30 40 ADEB Cc1nn(CC=O)c(C)c1C 34926084 VYDRVWSQHZOUDK-UHFFFAOYSA-N 152.197 1.007 30 40 ADEB N#CCc1ncccc1[N+](=O)[O-] 38312259 ADKRHEANEZONBA-UHFFFAOYSA-N 163.136 1.056 30 40 ADEB in-vitro C=C[C@@](O)(CC(=O)O)C1CCCC1 63772386 FWCDUHQGYRQKEB-SNVBAGLBSA-N 184.235 1.568 30 40 ADEB N#Cc1c[nH]cc1-c1ccccn1 72207401 FOOKWHOLCNLINP-UHFFFAOYSA-N 169.187 1.948 30 40 ADEB O=C1C=CC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 100078033 FQLRTGXTYFCECH-NIUASQORSA-N 174.199 1.133 30 40 ADEB COc1c(C#N)ccc(F)c1F 2586043 CEJPLDDMSFYULD-UHFFFAOYSA-N 169.130 1.845 30 40 ADEB in-vitro C[C@@H]1C2=C(CCCC2)NC(=O)[C@H]1C#N 5359055 AEKUUTDINNZULU-APPZFPTMSA-N 190.246 1.720 30 40 ADEB C/C(=N\O)c1ccccc1NO 17417879 FUHDJYFMXBNJLZ-RMKNXTFCSA-N 166.180 1.686 30 40 ADEB C=CCN[C@@H]1CCCC[C@@H]1O 20130618 OTIPKNWIQIQHLA-BDAKNGLRSA-N 155.241 1.066 30 40 ADEB COC(=O)[C@@](C)(C#N)c1ccccc1 32158661 WYFPWLHRPZDLMF-NSHDSACASA-N 189.214 1.641 30 40 ADEB in-vitro COC(/N=C/c1cccnc1)OC 38337546 FCFLFOLAJUPNLS-YRNVUSSQSA-N 180.207 1.077 30 40 ADEB N#Cc1cc2ccncc2nc1N 71255749 XTSRRGPZMBCEDD-UHFFFAOYSA-N 170.175 1.084 30 40 ADEB N#Cc1[nH]nc2ccc(C(=O)O)cc12 89195886 BFOULEVCZBQRIV-UHFFFAOYSA-N 187.158 1.133 30 40 ADEB CCn1nc(C)c(/C(C)=N/O)c1C 100804932 DRPULZMTBMAFNZ-YRNVUSSQSA-N 181.239 1.718 30 40 ADEB CC(C)(COC[C@H]1CO1)C(F)(F)F 1083806935 AIXUWLGCBVFWQT-LURJTMIESA-N 198.184 1.990 30 40 ADEB Fc1ccc([C]2CO2)cc1F 1560406181 GVCPHKSEDKJONS-UHFFFAOYSA-N 155.123 1.875 30 40 ADEB C[N+](C)(C)CC(=O)c1ccccc1 1668318 MQCBZNRVDBSAEJ-UHFFFAOYSA-N 178.255 1.576 30 40 ADEB CCCCCCCC(CO)CO 1706716 AKRNPYKLZFDTPP-UHFFFAOYSA-N 174.284 1.948 30 40 ADEB N#CCCC(C#N)(C#N)CCC#N 1723367 SOUBRVXEOBMUKO-UHFFFAOYSA-N 172.191 1.628 30 40 ADEB Cc1ccc(CC#N)c(N)c1 16678028 WMCIPHBHRAQAII-UHFFFAOYSA-N 146.193 1.643 30 40 ADEB N#Cc1cc(N)ccc1NC1CC1 20134954 GEEGNAGDGUNPND-UHFFFAOYSA-N 173.219 1.715 30 40 ADEB C[C@H]1CCC[C@H](C)N1C[C@@H]1CO1 22165073 VQLPBHCJVHJGCQ-LPEHRKFASA-N 169.268 1.648 30 40 ADEB N#Cc1csc(C=O)c1 39200411 DLTDLUAJPULDBI-UHFFFAOYSA-N 137.163 1.432 30 40 ADEB in-vitro N#CCc1ccc(CC#N)nc1 44368185 QMTVTHRQZWBLQN-UHFFFAOYSA-N 157.176 1.214 30 40 ADEB in-vitro N#Cc1cnn([C@@H]2CCCCO2)c1 96526497 OEHGKTKHZPZBGM-VIFPVBQESA-N 177.207 1.454 30 40 ADEB CCC[C@@](O)(CC)/C(C)=N\O 104200791 YDQKBKXXMMIUJV-FZGDARCMSA-N 159.229 1.778 30 40 ADEB C=CCN1[C@H]2CC[C@H]1CC(=O)C2 107649576 NNHFTFHUHOLHDK-IUCAKERBSA-N 165.236 1.368 30 40 ADEB C=CCNc1ncc(F)cn1 158583267 KDEDPYBNOLTPGV-UHFFFAOYSA-N 153.160 1.214 30 40 ADEB CCCC[C@](F)(C#N)C(=O)OCC 1736178 OXSFGCXQEUAXGI-VIFPVBQESA-N 187.214 1.972 30 40 ADEB C=C(C)CC1(O)CCN(C)CC1 4342662 NFQWKGWEOHFCAN-UHFFFAOYSA-N 169.268 1.409 30 40 ADEB CC1(C)[C@@H](C#N)[C@@H]1CC#N 4765641 QLNSVLDXUKIGLW-BQBZGAKWSA-N 134.182 1.696 30 40 ADEB CNCc1ccccc1C#N 19400431 PUBJPAYRYCHLHO-UHFFFAOYSA-N 146.193 1.278 30 40 ADEB N#Cc1ccc(NC2CC2)nc1 19472012 YBKQBGMMIQLQDM-UHFFFAOYSA-N 159.192 1.528 30 40 ADEB CS(=O)(=O)c1ccc([C@@H]2CO2)cc1 22221265 MGRQDNBYYRNGDK-VIFPVBQESA-N 198.243 1.161 30 40 ADEB in-vitro C=C[C@@H](O)CNCc1ccccc1 26897768 XMXIYNWVRYFIEE-LLVKDONJSA-N 177.247 1.323 30 40 ADEB CN(C)/N=C\c1ccco1 31539484 DURWBNUASAZMSN-VURMDHGXSA-N 138.170 1.175 30 40 ADEB C#CC[C@](C)(O)c1cccs1 57218595 FRDXQRCETRRHQG-VIFPVBQESA-N 166.245 1.979 30 40 ADEB in-vitro CNc1ccc(/C=N/O)c(C)n1 72224088 YXDMOMGUSYMTDQ-BJMVGYQFSA-N 165.196 1.240 30 40 ADEB N#Cc1cccc(C2(C(=O)O)CC2)c1 82160239 ICGZKUFFMLSNKA-UHFFFAOYSA-N 187.198 1.674 30 40 ADEB CC(=O)O[C@@H](C#N)CC(F)(F)F 91252259 YYQCEAUVNWIQIH-RXMQYKEDSA-N 181.113 1.394 30 40 ADEB CCOC(=O)[C@@]1(C#N)CC1(C)C 145754563 DTDBKUDUCZPRJW-VIFPVBQESA-N 167.208 1.489 30 40 ADEB O=C1C=C2C[C@H](C(=O)O)C[C@H]2CC1 217914000 FEPHTIKSFNUEPC-HTRCEHHLSA-N 180.203 1.387 30 40 ADEB C=CCNc1ncnc2ncccc12 306160538 FZISRRZTGYLRIW-UHFFFAOYSA-N 186.218 1.623 30 40 ADEB CNC(=S)NN=C1CCCCCC1 144383 WKLWKYQDKKIJJN-UHFFFAOYSA-N 199.323 1.791 30 40 ADEB C=CCOC(=S)S 1602466 UJORDWJYFIZLOT-UHFFFAOYSA-N 134.225 1.404 30 40 ADEB C=CCNC[C@H](O)c1ccccc1 1605968 PLMQQVYELPMXSF-NSHDSACASA-N 177.247 1.496 30 40 ADEB C=CCc1c(C=O)ccc(OC)c1O 2562217 JICUCNBJIIJEBA-UHFFFAOYSA-N 192.214 1.942 30 40 ADEB CO/C(C)=C\C(=O)C(F)(F)F 4801703 XJNIYNVIHHABIV-ARJAWSKDSA-N 168.114 1.668 30 40 ADEB CCNCC#Cc1ccccc1 8227096 UQHIUUOWZDFZET-UHFFFAOYSA-N 159.232 1.648 30 40 ADEB N#C/N=C/N1CC2CCC(CC2)C1 17949118 FJLHXZMEUYKEJZ-XYOKQWHBSA-N 177.251 1.618 30 40 ADEB CCO[P@](C)(=O)CC[C@@H](N)C#N 40456564 YVCPVGCJBLPBPU-KRTXAFLBSA-N 190.183 1.172 30 40 ADEB CCC#CBr 45328468 KPOVYMZGZNPRNA-UHFFFAOYSA-N 132.988 1.752 30 40 ADEB N#C[C@@H]1CC(=O)N(CC2CCC2)C1 70051579 CDRNDLBCZWIAQA-VIFPVBQESA-N 178.235 1.159 30 40 ADEB in-vitro N#Cc1cnc2cccnc2c1N 76499698 OYVRRDXPLFALPH-UHFFFAOYSA-N 170.175 1.084 30 40 ADEB CC(=O)/C=C/c1cccc(N)c1 83254989 QDQBRFZPENSXMK-AATRIKPKSA-N 161.204 1.871 30 40 ADEB Cc1nn(C(C)C)c(N)c1C#N 87503430 SDZKTWNKIKZMGE-UHFFFAOYSA-N 164.212 1.226 30 40 ADEB C=C(OCCC)[C@@H](N)C[C@@H]1CCOC1 95080266 YHQSWLUGZGRKOO-QWRGUYRKSA-N 199.294 1.681 30 40 ADEB in-vitro CCn1nc(C2CC2)c(C#N)c1N 225829767 AIGZDDNNUVWMLD-UHFFFAOYSA-N 176.223 1.234 30 40 ADEB CCCCCCC[N+](C)(C)N 1670601 CTNNTMSZOZJJQB-UHFFFAOYSA-N 159.297 1.907 30 40 ADEB C=CCOC[C@@H](O)CN1CCCCC1 1765005 YGLGQFNJBQEGPJ-NSHDSACASA-N 199.294 1.036 30 40 ADEB CNC(=S)NN=C1CCCCC1 4323621 SXXRCHPYAGAKAE-UHFFFAOYSA-N 185.296 1.400 30 40 ADEB CCN(Cc1ccccc1)C[C@@H]1CO1 20486405 MAAOLBTXWUVDPE-GFCCVEGCSA-N 191.274 1.907 30 40 ADEB CC[C@@H](C#N)N(CC)CC 32135668 TZEWMPTWEWTXOY-QMMMGPOBSA-N 140.230 1.630 30 40 ADEB N#Cc1ccc([C@@H]2C[C@H]2C(=O)O)cc1 37380802 FTHLUIBYGIBEIZ-VHSXEESVSA-N 187.198 1.746 30 40 ADEB CCc1cc(C=O)ccc1C#N 39063379 UTQBMMHWMITXDX-UHFFFAOYSA-N 159.188 1.933 30 40 ADEB Cc1ncc(C#N)c(C(F)(F)F)n1 83276830 VQGJPVLTTPMFCC-UHFFFAOYSA-N 187.124 1.676 30 40 ADEB N#Cc1cc(F)c(C=O)cc1[N+](=O)[O-] 98095663 RXSZJISAUBWFMS-UHFFFAOYSA-N 194.121 1.418 30 40 ADEB in-vitro CC1=CC(=O)[C@@]23C[C@]12C(=O)C=C3C 100923280 UTUNACIZHNSADK-PHIMTYICSA-N 174.199 1.421 30 40 ADEB CCOC(=O)/C(CCCC#N)=N\O 104335464 JRPBGKUSZOBYTA-YFHOEESVSA-N 184.195 1.074 30 40 ADEB N#Cc1ccc2c(N)nccc2c1 238700031 XTRZAMHRBLYOLB-UHFFFAOYSA-N 169.187 1.689 30 40 ADEB CC(C)CO[C@H](C)[C@H]1CO1 256055246 ZWMUYICEMDISKH-HTQZYQBOSA-N 144.214 1.446 30 40 ADEB N#Cc1cnc(N)nc1-c1ccccc1 129223 JYBNISLZUQBVIK-UHFFFAOYSA-N 196.213 1.597 30 40 ADEB CC(=O)/C=C/N(C)c1ccc(O)cc1 1686948 OZUBWSYYPHIHOX-BQYQJAHWSA-N 191.230 1.931 30 40 ADEB C=CC(=O)O[C@H](C)C(=O)O[C@@H](C)C=C 1698684 JBHOMYYBUJZMPN-JGVFFNPUSA-N 198.218 1.222 30 40 ADEB C=C(C)C#CC[C@@H](O)CC 5225426 NKMIXYCYQYWHMC-VIFPVBQESA-N 138.210 1.727 30 40 ADEB N#CCN/C=C\C(=O)c1cccs1 16430468 KUMSPTIZBGVCLW-HYXAFXHYSA-N 192.243 1.558 30 40 ADEB CC(=O)Nc1ccccc1OCC#N 19505924 ZZVFLPLRUNQKCG-UHFFFAOYSA-N 190.202 1.547 30 40 ADEB CC(C)[C@@]1(C)CO1 32155602 JATXAMXFNMUGBL-ZCFIWIBFSA-N 100.161 1.431 30 40 ADEB in-vitro C=CC[C@H]1CCC[C@H]1N 60714367 ZYSFCZXVKZBMTC-JGVFFNPUSA-N 125.215 1.690 30 40 ADEB in-vitro N#CCNCCC(F)(F)F 63100060 IDBIINOWBNGHGT-UHFFFAOYSA-N 152.119 1.052 30 40 ADEB in-vitro C[C@@H](O)COc1ccc(C#N)c(F)c1 87542791 ZLPSTASIUPOQIT-SSDOTTSWSA-N 195.193 1.457 30 40 ADEB COc1ccc(/C=N/C(=N)N)cc1 100986881 KVAGSLNDOVRPPQ-WUXMJOGZSA-N 177.207 1.008 30 40 ADEB C[C@H](CCO)CC[C@@H]1OC1(C)C 1725781 KCNJNSNPPWXJGM-IUCAKERBSA-N 172.268 1.963 30 40 ADEB CCCc1nc(C#N)c(C#N)[nH]1 3883723 ZPMNPYFFJQWLLV-UHFFFAOYSA-N 160.180 1.106 30 40 ADEB in-vitro C=CCOC(=O)Nc1snnc1C 5534030 IQRKMHZBFOMGRY-UHFFFAOYSA-N 199.235 1.581 30 40 ADEB C/C(=N\O)c1cnc(C)nc1C 5678551 UIOKVGAVHOUQKJ-IZZDOVSWSA-N 165.196 1.292 30 40 ADEB COC(=O)CC[C@@H]1CCCC/C1=N/O 13763451 ARSAFDDXCNXRDN-HXFLENJLSA-N 199.250 1.960 30 40 ADEB COc1ccc(SCC=O)cc1 19686065 MXHISBNGLWMWFO-UHFFFAOYSA-N 182.244 1.986 30 40 ADEB CCc1cc(N)cc(C#N)c1OC 21304706 QDGMJLMGDBMFBQ-UHFFFAOYSA-N 176.219 1.711 30 40 ADEB N#Cc1cnc2c(C=O)c[nH]c2c1 44712928 APDGHIXQEVUKIY-UHFFFAOYSA-N 171.159 1.247 30 40 ADEB COc1ccc(C#N)cc1CN 82632532 ZVKPQWHFVVDZFV-UHFFFAOYSA-N 162.192 1.026 30 40 ADEB O=[N+]([O-])c1ccc(OCCS)cc1 87078449 LRZWPAIFMPOCBZ-UHFFFAOYSA-N 199.231 1.903 30 40 ADEB CO/C(C)=C/C(=O)C(F)(F)F 100074695 XJNIYNVIHHABIV-ONEGZZNKSA-N 168.114 1.668 30 40 ADEB O/N=C1/CCc2ccccc21 100237436 ATEGUFMEFAGONB-KTKRTIGZSA-N 147.177 1.811 30 40 ADEB in-vitro Cc1nc(Cl)c(C#N)nc1C 1601544 ZRXOWOKCNAZCGY-UHFFFAOYSA-N 167.599 1.619 30 40 ADEB N#CCCOc1ccc(N)cc1 1713255 LEYXQGDFCVWEGL-UHFFFAOYSA-N 162.192 1.561 30 40 ADEB C=CCN1CC(=O)SC1=S 2298353 OMDSNTRSRBSYDD-UHFFFAOYSA-N 173.262 1.033 30 40 ADEB O=CCCC(F)(F)F 2556477 SCJCDNUXDWFVFI-UHFFFAOYSA-N 126.077 1.528 30 40 ADEB in-vitro SCCNC1CCCCC1 4775672 HQMCMJWBJSSFFS-UHFFFAOYSA-N 159.298 1.839 30 40 ADEB in-vitro C#CCN[C@@H]1CCCC[C@@H]1C(C)=O 54969056 BTXVJMQLXLINKM-GHMZBOCLSA-N 179.263 1.357 30 40 ADEB N#CCc1ccnn1C(F)F 72209447 OXFGRWAORDHNQB-UHFFFAOYSA-N 157.123 1.344 30 40 ADEB CC[C@@]1(C(C)C)O[C@@]1(C)C(=O)OC 85657813 YFYOSXMUIAAIOH-UWVGGRQHSA-N 186.251 1.753 30 40 ADEB CS(=O)(=O)OC[C@H]1CC=CCC1 96031324 DRPKJZBPDGBVJF-QMMMGPOBSA-N 190.264 1.319 30 40 ADEB in-vitro C=C[C@H]1C[C@@H]2C[C@@H]1[C@H](NC(C)=O)C2 101194134 DUXZTWNMOMISOE-VPOLOUISSA-N 179.263 1.723 30 40 ADEB COCCn1cccc1C#N 159853534 LCGBUSCJEANJIU-UHFFFAOYSA-N 150.181 1.006 30 40 ADEB COC1CCC(C[C@H](N)C=O)CC1 228909835 NAVRMBMVEURBBK-KYHHOPLUSA-N 185.267 1.108 30 40 ADEB C[C@@H]1CCCC[C@@H]1NC(=O)CC#N 3263956 XPUYGCBMIJLBQJ-BDAKNGLRSA-N 180.251 1.595 30 40 ADEB in-vitro CC[C@@](C)(C#N)CC#N 5954700 DJZGLUQLFIHGPM-SSDOTTSWSA-N 122.171 1.840 30 40 ADEB in-vitro Fc1cccc([C@H]2CO2)c1 18899435 HNBRZCKMGQHNJA-MRVPVSSYSA-N 138.141 1.897 30 40 ADEB in-vitro Cc1cc(F)ccc1NC(=O)/C=N/O 47843710 YCKUALHNSOMJPK-VZUCSPMQSA-N 196.181 1.533 30 40 ADEB in-vitro C[C@@H](Cc1ccc(C#N)cc1)C(=O)O 62711256 PODRKIBRUMPBFE-QMMMGPOBSA-N 189.214 1.821 30 40 ADEB N#C[C@H](F)C(=O)c1ccco1 63110823 RNZYZZJSUQXGBJ-YFKPBYRVSA-N 153.112 1.324 30 40 ADEB CCCn1nc(CC)c(C#N)c1N 87503517 WHHGXKIEMWLELF-UHFFFAOYSA-N 178.239 1.309 30 40 ADEB CC[C@@H](O)C#C[Si](C)(C)C 195759929 OTPVFZSTXFLWNJ-MRVPVSSYSA-N 156.301 1.638 30 40 ADEB COC(=O)[C@H]1CC2=CC(=O)CC[C@@H]2C1 217914342 TTWSQOWCOCRNTP-VXNVDRBHSA-N 194.230 1.475 30 40 ADEB CCn1nc(C(C)(C)C)c(C#N)c1N 225829750 IRSJOFIHJRLFTO-UHFFFAOYSA-N 192.266 1.654 30 40 ADEB N#Cc1nccnc1-c1ccoc1 1239686449 RFYVEAHLAZYDOZ-UHFFFAOYSA-N 171.159 1.608 30 40 ADEB CCc1nc(C#N)c(C#N)nc1CC 337893 DYXQCJGRWYUNKK-UHFFFAOYSA-N 186.218 1.345 30 40 ADEB CCCc1n[nH]c(SCC#N)n1 40050563 BVOUNSKRJWEHSW-UHFFFAOYSA-N 182.252 1.373 30 40 ADEB N#CCc1cc(F)ccn1 44371538 LQGRHTVMEHLBMT-UHFFFAOYSA-N 136.129 1.287 30 40 ADEB N#CCc1ccc(F)cc1[N+](=O)[O-] 63046425 QRMIXFQTVUPDSM-UHFFFAOYSA-N 180.138 1.800 30 40 ADEB N#C[C@@H]1C[C@@H]2CCCCN2C1 68590679 SRWHNGQWKIVCCI-IUCAKERBSA-N 150.225 1.384 30 40 ADEB in-vitro O=C(O)[C@H]1CCC/C(=N\O)C1 168508388 JEPMCRBYRAYLIW-GZNKVARCSA-N 157.169 1.091 30 40 ADEB C#Cc1cnn([C@H](C)OCC)c1 196211862 YGGGJJGUIVJIRP-QMMMGPOBSA-N 164.208 1.419 30 40 ADEB N#CCC(=O)c1cc(O)ccc1O 199557051 UBNRRICVURMKJS-UHFFFAOYSA-N 177.159 1.194 30 40 ADEB CCCn1c(C#N)cc(N)c1N(C)C 225863296 KVDOFTOBIUPVND-UHFFFAOYSA-N 192.266 1.418 30 40 ADEB CCC1=CC(=O)C(CC)=CC1=O 1673659 WWRRVSVGVHPTJZ-UHFFFAOYSA-N 164.204 1.811 30 40 ADEB COc1ccccc1[C@@H](C#N)C(C)=O 8745745 GGRUMFZLJSHJFJ-JTQLQIEISA-N 189.214 1.891 30 40 ADEB CC1=CC(=N/O)/C(=N/O)C=C1C 17002606 ALVYISTXCUBCSS-FKJILZIQSA-N 166.180 1.553 30 40 ADEB CC[C@](C)(C#N)N1CCOCC1 19872660 FHCHHLCZCPAHBB-SECBINFHSA-N 168.240 1.011 30 40 ADEB Cc1ccccc1[C@@H](N)C#N 19987085 KYCSNYWAEPNUDO-VIFPVBQESA-N 146.193 1.518 30 40 ADEB in-vitro C#C[C@@H](CCC)N(C)C 31613430 YSWMQXUSKFKEQT-QMMMGPOBSA-N 125.215 1.350 30 40 ADEB O=C(NCC#Cc1ccccc1)C1CC1 58023497 ANXLWIPIYACPCU-UHFFFAOYSA-N 199.253 1.564 30 40 ADEB C[C@H]1CCC[C@@H](OS(C)(=O)=O)C1 96379067 DJEAINHKOPMWTP-JGVFFNPUSA-N 192.280 1.541 30 40 ADEB COC(=O)C1=CC(=O)[C@@H]2CCCC[C@@H]12 104275858 AYJPOMUIJCKGMH-HTQZYQBOSA-N 194.230 1.475 30 40 ADEB Cc1cc(C(=O)CC#N)ccn1 168702339 BAXMHLSKXUESPY-UHFFFAOYSA-N 160.176 1.486 30 40 ADEB CC[C@]12CN(CC3CC3)CC[C@H]1O2 242687300 UEEHBZDTDXLZRB-MNOVXSKESA-N 181.279 1.650 30 40 ADEB C=C(C)C#CC(C)(C)O 1075981 SJZSEHKYVTZQSS-UHFFFAOYSA-N 124.183 1.337 30 40 ADEB C=C[C@H](CO)N1CCCCC1 1733938 GKBHUCSRUSMYBR-SECBINFHSA-N 155.241 1.019 30 40 ADEB CC#CC[C@H](O)CC 2508085 VOHBMHAELZLACG-SSDOTTSWSA-N 112.172 1.171 30 40 ADEB in-vitro C=CCOCCOC(=O)C(=C)C 2571903 ZCYIYBNDJKVCBR-UHFFFAOYSA-N 170.208 1.308 30 40 ADEB C=CC[N+]1(C)C[C@@H](C)C(=O)C[C@@H]1C 4843870 PBLAJCVHPRXGKV-WFCWDVHWSA-N 182.287 1.616 30 40 ADEB C=CC[N+]1(C)C[C@H](C)/C(=N\O)C[C@H]1C 5340706 ZUWREXCVCPYHJP-UMKYXXKGSA-O 197.302 1.878 30 40 ADEB C=C(C)COc1ccc(C(N)=O)cc1 8704730 OXJOBKGJALXIQC-UHFFFAOYSA-N 191.230 1.740 30 40 ADEB COc1cc(O)ccc1C#N 13481434 RXUUWXWVOHQXLN-UHFFFAOYSA-N 149.149 1.272 30 40 ADEB in-vitro Cc1c(F)cc(C#N)cc1[N+](=O)[O-] 32628456 PJDMVVSHLAHHEG-UHFFFAOYSA-N 180.138 1.914 30 40 ADEB CCC(=O)/C=C/Cl 33956665 CFMFGANUEMXVTA-ONEGZZNKSA-N 118.563 1.718 30 40 ADEB in-vitro CC(C)N1CCCC[C@@H]1C=O 54237282 IOLCGPFAIYYFBP-SECBINFHSA-N 155.241 1.448 30 40 ADEB COc1ccc(/C=N/O)cc1F 82237775 LJRZZXMAQHVVSC-BJMVGYQFSA-N 169.155 1.642 30 40 ADEB in-vitro Fc1cccc2c1C[C@@H]1O[C@@H]21 100234989 RULQWECAZVIBNL-IUCAKERBSA-N 150.152 1.822 30 40 ADEB COc1ccc2c(c1)C(=O)/C(=N/O)C2 100543354 BNMBBZNFBBNMDD-PKNBQFBNSA-N 191.186 1.264 30 40 ADEB COc1ccc2c(c1)C/C(=N/O)C2=O 105277102 RYSYQAKPMLRTDL-LUAWRHEFSA-N 191.186 1.264 30 40 ADEB N#C[C@@]12CCCC[C@H]1CNC2 409423132 OYQGTNGDZMQNDU-DTWKUNHWSA-N 150.225 1.290 30 40 ADEB CC(=O)[C@@H](C)Oc1ccc(C#N)cc1 167617 UHZAHWXTMDSTLF-SECBINFHSA-N 189.214 1.915 30 40 ADEB in-vitro CCCO/N=C/c1ccccn1 1670324 HNFSIKPTLWPOBD-DHZHZOJOSA-N 164.208 1.842 30 40 ADEB in-vitro CN(C)c1ccc(N=C(C#N)C#N)cc1 1715078 CGFUEZZMAIIESZ-UHFFFAOYSA-N 198.229 1.872 30 40 ADEB C#C[C@@](C)(O)CCCC(C)(C)O 5356281 JJRIKWAHJMMDSF-SNVBAGLBSA-N 170.252 1.312 30 40 ADEB C#CCNC(=O)c1ccc(OC)cc1 6018201 JGZZQRPOPDCKAK-UHFFFAOYSA-N 189.214 1.058 30 40 ADEB C#CCNC(=O)c1sccc1C 32678798 JGFQPGLDXZQKEU-UHFFFAOYSA-N 179.244 1.420 30 40 ADEB C#Cc1cc(OC)c(OC)c(OC)c1 36466833 CDZJQFRCCCDJLD-UHFFFAOYSA-N 192.214 1.694 30 40 ADEB Cc1nc(Cl)ccc1/C=N/O 72225899 UIGKMDFTAXSNKG-RUDMXATFSA-N 170.599 1.852 30 40 ADEB C=CCCC[C@H](C=C)S(C)(=O)=O 75403653 GXOUZLSXWPQEQG-VIFPVBQESA-N 188.292 1.942 30 40 ADEB C[C@H](C#N)NC(=O)C1(C#N)CCCC1 89368605 NDGSMMOGZAYNBR-MRVPVSSYSA-N 191.234 1.099 30 40 ADEB C=CC(=O)OCC(=C)C 1608909 HVVPYFQMCGANJX-UHFFFAOYSA-N 126.155 1.292 30 40 ADEB O=C(O)C(/C=C/c1ccccc1)=N\O 1733670 FURXOHUZNFJLBQ-FKTQTOOFSA-N 191.186 1.615 30 40 ADEB CC1(C)[C@H]2CC[C@]1(C=O)C(=O)C2 3638228 DLKVHFJZTKTFRS-XVKPBYJWSA-N 166.220 1.581 30 40 ADEB in-vitro CCCc1c(CC)[nH]c(N)c1C#N 4113482 JMRXTZNCZBGONI-UHFFFAOYSA-N 177.251 1.983 30 40 ADEB COc1ccc([C@@H](N)C#N)cc1 20173417 SKNIWUSHIRPONJ-VIFPVBQESA-N 162.192 1.219 30 40 ADEB in-vitro C#Cc1ccnc(Br)c1 71863923 MEYDJNWFFQNNFD-UHFFFAOYSA-N 182.020 1.825 30 40 ADEB in-vitro C=C1CC[C@H]([C@@H](O)C(=O)O)C1(C)C 72207066 BRWWVLMYSLFTGV-HTQZYQBOSA-N 184.235 1.424 30 40 ADEB CCOC(=O)[C@@H](C#N)C(=O)C(C)(C)C 100267136 WSKGBCHUUWUBIC-ZETCQYMHSA-N 197.234 1.304 30 40 ADEB N#CC[C@H](NN)c1ccc(Cl)cc1 104562304 DBUZSUINIQGYNB-VIFPVBQESA-N 195.653 1.758 30 40 ADEB O=C(/C=N/O)c1ccc(F)cc1 331063 FTSKJDZBOFFAKJ-BJMVGYQFSA-N 167.139 1.468 30 40 ADEB C1=CC[C@H](COC[C@H]2CO2)CC1 523209 NTVWXHIDJCPOAJ-UWVGGRQHSA-N 168.236 1.758 30 40 ADEB C=N/N=c1/sc2ccccc2n1C 2035605 MZWNQHHNKIXXDJ-PKNBQFBNSA-N 191.259 1.756 30 40 ADEB N#C[C@@H]1CCCC1=N 4826455 FRMJZJUVLPFLAB-YFKPBYRVSA-N 108.144 1.330 30 40 ADEB CO/N=C\c1cccnc1 5496351 GQLLRLPUDFPEDY-TWGQIWQCSA-N 136.154 1.062 30 40 ADEB C/C(=N/O)[C@]1(C)CC=CC[C@@H]1C(=O)O 16974822 HBUWWXUHMUZAIQ-BUHGGNMLSA-N 197.234 1.894 30 40 ADEB N#Cc1ccccc1CNC1CC1 19405485 ITRRZHUQZZXIDI-UHFFFAOYSA-N 172.231 1.810 30 40 ADEB C=CCN(CC=C)C(=O)[C@H](N)C(C)C 19484106 FSHNYEFUSFUQPW-SNVBAGLBSA-N 196.294 1.170 30 40 ADEB C#CC(C)(C)N1C[C@H](C)C(=O)C[C@H]1C 19798243 XJWSYBLWKPQVSC-VHSXEESVSA-N 193.290 1.698 30 40 ADEB C=CC(=O)NCc1ccc(C#N)cc1 37748332 BQRGWZCHRDEFGH-UHFFFAOYSA-N 186.214 1.360 30 40 ADEB COC(=O)c1ccc(C#N)c(Cl)n1 66327929 KYWVRBNZSCWZMY-UHFFFAOYSA-N 196.593 1.393 30 40 ADEB N#Cc1cccc2c1OC(F)(F)O2 83275187 BVCHTYSRAQFUBN-UHFFFAOYSA-N 183.113 1.880 30 40 ADEB C#C[C@H](N)[C@@H]1CCc2ccccc21 83948154 IFTXHIPDAPWSQP-NEPJUHHUSA-N 171.243 1.677 30 40 ADEB O=[N+]([O-])c1ccc(C=NO)cc1 254311145 WTLPAVBACRIHHC-UHFFFAOYSA-N 166.136 1.403 30 40 ADEB Cc1ccc(N/N=C/C(=O)O)cc1 1559684 LASQHPNRSGTWLS-UXBLZVDNSA-N 178.191 1.477 30 40 ADEB CCCC#C/C=C1/C=CC(=O)O1 1674393 PHUPYFCPQIPDNQ-TWGQIWQCSA-N 162.188 1.787 30 40 ADEB biogenic,in-vitro C#CCNC(=O)c1cccc(OC)c1 12896753 XJSXSNZAXCOSRV-UHFFFAOYSA-N 189.214 1.058 30 40 ADEB O=C(NO)c1ccc(Cl)cc1 16401034 DODOQPRLYSBBHR-UHFFFAOYSA-N 171.583 1.459 30 40 ADEB in-vitro N#CCc1ccc(OCCO)cc1 19075596 VMBRYBBPGMAXEJ-UHFFFAOYSA-N 177.203 1.124 30 40 ADEB in-vitro C=CC[C@H]1CCCCN1 38313678 ILOLJAYGPOJDHT-QMMMGPOBSA-N 125.215 1.705 30 40 ADEB N#CCC(=O)Nc1ccc(O)cc1 39240690 QJZGLLNNPVGEBD-UHFFFAOYSA-N 176.175 1.244 30 40 ADEB CC(=O)N(CCC#N)C(C)C 44414994 HKVGAGYVMVALPD-UHFFFAOYSA-N 154.213 1.157 30 40 ADEB in-vitro N#Cc1cnc(C(F)F)c(C(=O)O)c1 96510554 SIMHVUKUIYIDLH-UHFFFAOYSA-N 198.128 1.589 30 40 ADEB CC1(C)CC(=O)C(=N/O)/C(=N/O)C1 100942555 YFSCVZVLHXMHFB-FWMCCXIMSA-N 184.195 1.036 30 40 ADEB C#CC(C)(C)N1CC[C@@H](O)[C@H](C)C1 102994732 NRUDMNCWYTZHLH-NXEZZACHSA-N 181.279 1.101 30 40 ADEB CC1(C)[C@@H]2C[C@@H]1C/C(=N\O)C2=O 104100347 OIKZDVAJIRWRTP-UVOCSNLBSA-N 167.208 1.452 30 40 ADEB C[C@@H]1[C@@H]2O[C@H]2C[P@]1(C)=O 104192753 HJKQRPIKYAQDFL-OLHMAJIHSA-N 146.126 1.149 30 40 ADEB Cc1cc(CO)ccc1C#N 114047691 MMSSZEBAHZVBRV-UHFFFAOYSA-N 147.177 1.359 30 40 ADEB C[S@@](=O)CCCCCC#N 221675391 APPYODZCSQLIJT-SNVBAGLBSA-N 159.254 1.449 30 40 ADEB biogenic,in-vitro C=CCn1ccnc1 389820 XLXCHZCQTCBUOX-UHFFFAOYSA-N 108.144 1.069 30 40 ADEB in-vitro C[C@]12CCC(=O)C=C1CCC[C@@H]2O 1570007 KLAHBFOZHSNBDV-QWRGUYRKSA-N 180.247 1.827 30 40 ADEB C=C[C@@]12COC(=O)C[C@H]1CCC(=O)C2 1570522 OVBVDCISRFZNKZ-LDYMZIIASA-N 194.230 1.475 30 40 ADEB C=CCn1cn[nH]c1=S 4593968 YOJMCUNJVJCMGP-UHFFFAOYSA-N 141.199 1.127 30 40 ADEB in-vitro Cc1cccc(C(=O)NO)c1 6235030 HMIQPPRQWABYPJ-UHFFFAOYSA-N 151.165 1.114 30 40 ADEB N#Cc1ccnc(OCC2CC2)c1 19870786 CLWFETDBOQWXTN-UHFFFAOYSA-N 174.203 1.742 30 40 ADEB in-vitro O=C[C@]12CCCC[C@H]1C2 34751833 MZICKPWWWFMEFY-JGVFFNPUSA-N 124.183 1.766 30 40 ADEB C[C@H](O)COc1cccc(C#N)c1 37687945 LNSDAKDPLKABPL-QMMMGPOBSA-N 177.203 1.318 30 40 ADEB CC1(C)CNCc2ccc(C#N)cc21 91365926 JKKXNROQYWHIKN-UHFFFAOYSA-N 186.258 1.939 30 40 ADEB C[C@]1(/C=N/O)CSC(=O)S1 333372 PKQORMRRDYQUDB-KDXUVAGDSA-N 177.250 1.805 30 40 ADEB N#CN=C1SCCS1 1389742 VKWDKDAWFFPNDD-UHFFFAOYSA-N 144.224 1.303 30 40 ADEB CC[C@@H](C=O)[C@@H](O)C(C)C 1673581 BAZLGOXNXOSVHC-YUMQZZPRSA-N 144.214 1.228 30 40 ADEB C#C[C@@](C)(O)[C@H]1C[C@@H]2C=C[C@H]1C2 3881359 FNQWHJAPJGOWMA-VPOLOUISSA-N 162.232 1.583 30 40 ADEB C=CCNc1ccc(N)cc1[N+](=O)[O-] 15020259 CXRMOOSWBWJUCI-UHFFFAOYSA-N 193.206 1.775 30 40 ADEB N#CCc1ccc2c(c1)CCO2 19255657 XMZGPMWFOOVMGC-UHFFFAOYSA-N 159.188 1.688 30 40 ADEB in-vitro CC(C)(C#N)NC(=O)c1cccnc1 40221233 FGTPYJYYRHMWHP-UHFFFAOYSA-N 189.218 1.114 30 40 ADEB N#Cc1c(F)cccc1C(=O)O 47212325 LMZPDUDNUCZPQQ-UHFFFAOYSA-N 165.123 1.396 30 40 ADEB in-vitro O=C1Oc2ccccc2[C@H]2O[C@H]12 104946604 YGDJSRSAEUNWRE-SFYZADRCSA-N 162.144 1.046 30 40 ADEB CC(=NO)c1ccccc1N 254839290 WRMSBMAMUDEZIW-UHFFFAOYSA-N 150.181 1.467 30 40 ADEB C=CCOc1nc(C)ns1 585651208 LLPLEQMCSDDCGH-UHFFFAOYSA-N 156.210 1.411 30 40 ADEB N#Cc1cccnc1OC[C@H]1CCO1 1225405034 DPVUMDXXRZCDNF-SECBINFHSA-N 190.202 1.121 30 40 ADEB C=C(C)NS(=O)(=O)c1ccccc1 342769 NZJXTZBSDGSPSL-UHFFFAOYSA-N 197.259 1.499 30 40 ADEB O/N=C(/C/C=N/O)c1ccccc1 5584437 VQTSIMNEZZAOHP-BDFJVSTISA-N 178.191 1.715 30 40 ADEB C[C@@H]1CC[C@@H]2O[C@@H]2C1 12359524 ULPDSNLBZMHGPI-DSYKOEDSSA-N 112.172 1.574 30 40 ADEB N#C[C@H]1O[C@@H]1c1ccccn1 13213068 BGFZKRLPYIIBTJ-HTQZYQBOSA-N 146.149 1.045 30 40 ADEB N#CCCn1cnc(N=[N+]=[N-])n1 35464036 DGFZOJVBWQUZRR-UHFFFAOYSA-N 163.144 1.134 30 40 ADEB C#CCNCc1cccc(C)n1 51575986 PKUYZIDVHHOXNL-UHFFFAOYSA-N 160.220 1.113 30 40 ADEB in-vitro CCN(C)c1ccc(C#N)c(C)n1 72224271 ZWBHQOFLOLRJGQ-UHFFFAOYSA-N 175.235 1.718 30 40 ADEB CC(=O)[C@@H](C#N)c1cccnc1 84427390 ZYLDVPZWZDHLBO-SECBINFHSA-N 160.176 1.278 30 40 ADEB N#CC1(c2ccc(C(=O)O)cc2)CC1 90411622 PHSAWENOVYZOLS-UHFFFAOYSA-N 187.198 1.940 30 40 ADEB in-vitro CCCCCC#C[C@@H](C)O 96125907 NFCFRJFSBOSNOX-SECBINFHSA-N 140.226 1.951 30 40 ADEB Cc1cc(C#N)ccc1OC1COC1 96526654 MXYSXIDNAZFTPV-UHFFFAOYSA-N 189.214 1.644 30 40 ADEB C[C@@H]1CCCCN1C[C@H]1CO1 166305213 RHTYNAZCTYYECS-BDAKNGLRSA-N 155.241 1.260 30 40 ADEB C[C@H]1O[C@@H]1c1ccc2c(c1)OCO2 1670832 PRWGVTRVRYDTQS-LDWIPMOCSA-N 178.187 1.875 30 40 ADEB C=CC[C@H](O)CC 2032295 UOGFCIYBLKSQHL-ZCFIWIBFSA-N 100.161 1.333 30 40 ADEB in-vitro N#Cc1nccc2ncccc12 26438363 MAFYIHVFQQCKHY-UHFFFAOYSA-N 155.160 1.501 30 40 ADEB CO[C@@H](C#N)CCSC 85091123 IMGAAXTWPCUWCJ-ZCFIWIBFSA-N 145.227 1.278 30 40 ADEB CC(=O)/C=C(\C)NC1CC1 85476805 FWHKZAVVFCBKTQ-AATRIKPKSA-N 139.198 1.231 30 40 ADEB N#CCNc1nccnc1Cl 96530009 ORUJJUANRZLIFL-UHFFFAOYSA-N 168.587 1.065 30 40 ADEB CC[C@@](C)(S)CO 730495 COZIKQZFOXRFLC-RXMQYKEDSA-N 120.217 1.077 30 40 ADEB in-vitro CC(C)CCOC[C@H]1CO1 1556620 YGOZVDCPBOZJMK-QMMMGPOBSA-N 144.214 1.448 30 40 ADEB CC[C@H](C)[C@@H](C)C=O 1699269 BOHKXQAJUVXBDQ-BQBZGAKWSA-N 114.188 1.868 30 40 ADEB in-vitro Fc1ccc([C@@H]2CO2)nc1 18855263 MGMLHJMTXVJMNL-ZETCQYMHSA-N 139.129 1.292 30 40 ADEB in-vitro C=CCn1cnc(C(=O)OCC)c1 35784256 DRSXUZLTWOMCRT-UHFFFAOYSA-N 180.207 1.246 30 40 ADEB C#CCNC(=O)c1ccccc1F 37485945 KPNUSGPHACLADO-UHFFFAOYSA-N 177.178 1.189 30 40 ADEB CC1=NOC(=O)/C1=C\c1ccco1 37638497 WIRCIOXBGIZUCD-YVMONPNESA-N 177.159 1.596 30 40 ADEB C[C@H]1CSC2=C(CNCC2)C1=O 71256260 XFTBKOYICQBZJQ-LURJTMIESA-N 183.276 1.186 30 40 ADEB CC(C)Cc1nn(C)c(N)c1C#N 84445004 DBDGQCWXOFOEDC-UHFFFAOYSA-N 178.239 1.072 30 40 ADEB Cc1ccc(C)c(C#N)c1N 88189497 CGNLDKGRHWONKS-UHFFFAOYSA-N 146.193 1.757 30 40 ADEB in-vitro O=C1C=CC(=O)C2=C1[C@@H]1C=C[C@@H]2C1 100361395 SGGCGZUEVNVCGV-RNFRBKRXSA-N 172.183 1.197 30 40 ADEB C[C@@H](C=O)C(=O)c1cccs1 104361588 PLHDRXVHTYEXIO-LURJTMIESA-N 168.217 1.766 30 40 ADEB C[C@]1(NO)CCCCC1=NO 254512400 MJENAPUQGSSKTH-ZETCQYMHSA-N 158.201 1.128 30 40 ADEB C=CCc1c(N)nc(C)nc1Cl 497331 PMNLBPKZOWXYIE-UHFFFAOYSA-N 183.642 1.749 30 40 ADEB O=C1SC(=O)C(Cl)=C1Cl 5478084 UMVFBSNYBJQBKX-UHFFFAOYSA-N 183.015 1.476 30 40 ADEB CC(=O)/C(=C/c1ccco1)CC(=O)O 5601748 HSBJHGNIHBWGJG-VMPITWQZSA-N 194.186 1.727 30 40 ADEB N#Cc1ccc(/C=C\C(=O)O)cc1 6191816 USVZQKYCNGNRBV-WAYWQWQTSA-N 173.171 1.656 30 40 ADEB C=CCCCC(=O)N(C)OC 34290981 YGGZAZISUHOMKW-UHFFFAOYSA-N 157.213 1.363 30 40 ADEB C=C(C)CNCc1cccnc1 49750765 UIIFOSPYBFVXQP-UHFFFAOYSA-N 162.236 1.747 30 40 ADEB C[C@@]12CCCC(F)(F)[C@H]1O2 100007842 IUTWRMJACWUALU-NTSWFWBYSA-N 148.152 1.963 30 40 ADEB N#Cc1ccc2c(c1)C(=O)CC=N2 100072960 QEWQDWQXFANIEZ-UHFFFAOYSA-N 170.171 1.847 30 40 ADEB O/N=C/c1ccc(F)c(F)c1F 100475047 ZQZRUVBWUMUFNB-QDEBKDIKSA-N 175.109 1.912 30 40 ADEB c1ccc2c(c1)OC[C@@H]2[C@H]1CO1 217547433 IQFVTHNMSJGYBE-WCBMZHEXSA-N 162.188 1.561 30 40 ADEB N#C[C@H]1CNC[C@H]1C1CCCCC1 259613315 GFXQBHHTVHPABN-QWRGUYRKSA-N 178.279 1.926 30 40 ADEB CN(C)C=C1C(=O)CCCCCC1=O 1888879110 KELIRRUHXBEVGW-UHFFFAOYSA-N 195.262 1.534 30 40 ADEB COC(=O)c1ccc(CC#N)o1 99663 VBUVIELUTBEXLI-UHFFFAOYSA-N 165.148 1.132 30 40 ADEB in-vitro N#Cc1ccc(NN)c(Cl)c1 165088 SJFYEHDTFWHIBF-UHFFFAOYSA-N 167.599 1.497 30 40 ADEB N#CC[n+]1ccc2ccccc2c1 337469 JPGZEXRXSMRJMT-UHFFFAOYSA-N 169.207 1.651 30 40 ADEB N#Cc1cnn2c(C3CC3)ccnc12 1399429 CNTLWKOXJAQYQO-UHFFFAOYSA-N 184.202 1.478 30 40 ADEB CCCO[C@H]1CCC[C@@H]2O[C@H]12 4537509 IETAPGPPPCOHRQ-XHNCKOQMSA-N 156.225 1.733 30 40 ADEB CC1=NOC(=O)C1=C1CCCC1 8764166 CUHFBZLFTLGGQH-UHFFFAOYSA-N 165.192 1.790 30 40 ADEB CCCNC1=C(C)C(=O)CC1 13118680 ZIUJVMIFLNQXTJ-UHFFFAOYSA-N 153.225 1.623 30 40 ADEB CN(C)C(=S)c1ccc(C#N)cc1 16163094 XMILBUYPBXXVCI-UHFFFAOYSA-N 190.271 1.795 30 40 ADEB N#Cc1ncccc1S 34477781 LCKLLBKKFAFFKN-UHFFFAOYSA-N 136.179 1.242 30 40 ADEB in-vitro C/C(=N\O)c1cc(C)ccc1O 100930293 XTKCAANLZVJHCD-JXMROGBWSA-N 165.192 1.899 30 40 ADEB CC(C)(C=O)CC(F)F 306285515 VKVGHFBQHZFJPE-UHFFFAOYSA-N 136.141 1.867 30 40 ADEB C=C(C)CN(C#N)C[C@@]1(C)CO1 5426836 QPTBXLALFCCMJO-VIFPVBQESA-N 166.224 1.134 30 40 ADEB CC(C)N(C)CCC#N 19506520 KLRXOQGSWRYLJJ-UHFFFAOYSA-N 126.203 1.240 30 40 ADEB CN(C)c1ccc(CNCC#N)cc1 22076651 WOEIRYJJDWGJEL-UHFFFAOYSA-N 189.262 1.366 30 40 ADEB N#Cc1ncoc1NCc1ccco1 27062016 RBLVQDZVGHLUMS-UHFFFAOYSA-N 189.174 1.751 30 40 ADEB CC(C)(C)[C@](C)(N)C#N 34627748 RYHBMXCSCBXLJT-SSDOTTSWSA-N 126.203 1.273 30 40 ADEB in-vitro CCOP(=O)(OCC)[C@H]1CO1 38266090 UUCSJRADVBQCCV-LURJTMIESA-N 180.140 1.609 30 40 ADEB O=CCc1ccc2ncccc2c1 82704078 IHEMVXBFABGJRS-UHFFFAOYSA-N 171.199 1.976 30 40 ADEB COC(=O)C1C[C@@H]2CC[C@H](C1)C2=NO 85398743 POUPRTLZTAPIQQ-DHBOJHSNSA-N 197.234 1.426 30 40 ADEB C[C@H]1CCCC[C@H]1OS(C)(=O)=O 96379062 WQACUBIAIFEJIX-JGVFFNPUSA-N 192.280 1.541 30 40 ADEB C#CCCn1nnc(-c2ccccc2)n1 113273053 DLODEYQDWLTWEC-UHFFFAOYSA-N 198.229 1.363 30 40 ADEB CCOc1c(N)cc(C#N)n1C(C)C 225873439 JBEZSHFCZLOONG-UHFFFAOYSA-N 193.250 1.922 30 40 ADEB N#CC(C#N)=NNc1ccc(C#N)cc1 358140 FMYMDEPLLXDYGC-UHFFFAOYSA-N 195.185 1.373 30 40 ADEB Cn1nc2ccccc2c1C#N 1725909 ZRCUSWGKZMCOJM-UHFFFAOYSA-N 157.176 1.445 30 40 ADEB in-vitro C[C@]12CN[C@]3(C#N)C[C@H]1CC[C@]23C 4227975 VTWMQWOGTQTYKI-YTWAJWBKSA-N 176.263 1.678 30 40 ADEB CCOC(=O)C(C)(C)S 14983127 BJYGHGCEEJDHDR-UHFFFAOYSA-N 148.227 1.258 30 40 ADEB in-vitro C=C(C)[C@H]1CCCN1 72207956 SIZPICBNRSSAPD-SSDOTTSWSA-N 111.188 1.315 30 40 ADEB C[C@@H]1Nc2ccc(C#N)cc2NC1=O 74279432 YHKQZLFDKVPZSM-LURJTMIESA-N 187.202 1.311 30 40 ADEB COC(=O)[C@@]1(C#N)CC[C@H]1C 85629911 VQIIPOWRZFKBER-HTRCEHHLSA-N 153.181 1.099 30 40 ADEB in-vitro N#Cc1ccc(=O)[nH]c1-c1cccnc1 96510646 HBYRKPYGXWWPQU-UHFFFAOYSA-N 197.197 1.309 30 40 ADEB CNC=C1C(=O)c2ccccc2C1=O 100295099 UVOZNWQMMVXHSD-UHFFFAOYSA-N 187.198 1.169 30 40 ADEB OCC#Cc1ccc(F)cc1 2525748 ZROXSIPANMVWHB-UHFFFAOYSA-N 150.152 1.170 30 40 ADEB C=CCC[C@@H](C)N 3636413 PBEJOEYAKXHDJT-ZCFIWIBFSA-N 99.177 1.300 30 40 ADEB CN(CCC#N)C(=O)c1ccccc1 19833667 QXPKZNLNDCZYPI-UHFFFAOYSA-N 188.230 1.672 30 40 ADEB N#CC1CCN(C(=O)C2CC2)CC1 32007184 ROCBWUINXNCIKA-UHFFFAOYSA-N 178.235 1.159 30 40 ADEB C#CCn1cccc1 32165472 YSCMCDMJXLRCAB-UHFFFAOYSA-N 105.140 1.121 30 40 ADEB in-vitro C=CCc1cc(CNC=O)ccc1O 38534328 HBCUCOHRNPBGGM-UHFFFAOYSA-N 191.230 1.367 30 40 ADEB Cn1cc(CCCC#N)cn1 57218811 TXHUQHFIAHWNCR-UHFFFAOYSA-N 149.197 1.266 30 40 ADEB O=C1C=CC=C2CC1=CC=CC2=O 68568415 VWLUYDJREFRGCQ-UHFFFAOYSA-N 172.183 1.507 30 40 ADEB C=CCOc1ccc(C#N)c(O)c1 72221224 VVBKPTUGZIXOEF-UHFFFAOYSA-N 175.187 1.829 30 40 ADEB C[C@H](O)c1ccc(F)c(C#N)c1 75853319 IVGDYWMLQUVLCR-LURJTMIESA-N 165.167 1.751 30 40 ADEB N#Cc1cnc2cccnc2c1O 95534974 YCHZKMHRQVLCRR-UHFFFAOYSA-N 171.159 1.207 30 40 ADEB N#C[C@H](/N=N/c1ccccc1)C(N)=O 100435727 ITCMBSPLLVBGBV-PSISUFTRSA-N 188.190 1.148 30 40 ADEB Oc1ccccc1/C=N\c1ncn[nH]1 100457859 BKYHBHVZLQLDIP-YHYXMXQVSA-N 188.190 1.261 30 40 ADEB O=C1C=CC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@@H]12 104083604 RVYRSLQPTCIBMM-OSTYVCCYSA-N 188.226 1.523 30 40 ADEB N#CC(=NO)c1nc2ccccc2[nH]1 252612434 ISXHVGIAEHZKKT-UHFFFAOYSA-N 186.174 1.265 30 40 ADEB C#Cc1ccc(C=O)cc1F 306189469 VLYLOYGFKKXKNO-UHFFFAOYSA-N 148.136 1.620 30 40 ADEB CN1C[C@H](C=O)c2c1ccnc2Cl 953106141 CWRBVTULQYHNDG-ZCFIWIBFSA-N 196.637 1.467 30 40 ADEB Cc1nn(C)c(Cl)c1C#N 1386965 BVSBKLHMMUZYKA-UHFFFAOYSA-N 155.588 1.254 30 40 ADEB in-vitro CCCCCCCNC(N)=S 2528140 WNIKJRCOHYDZLL-UHFFFAOYSA-N 174.313 1.790 30 40 ADEB in-vitro N#Cc1c(N)n[nH]c1-c1ccccc1 3902810 PGZXQQILVKKFAU-UHFFFAOYSA-N 184.202 1.531 30 40 ADEB C=CCNC(=O)c1ccco1 5480595 DJHYNXPATJHAKD-UHFFFAOYSA-N 151.165 1.195 30 40 ADEB CN1[C@](C)(C#N)CC[C@]1(C)C#N 44154514 MYAVRFFCQUOBPG-DTORHVGOSA-N 163.224 1.277 30 40 ADEB N#Cc1cccc(C2(N)CC2)c1 82163137 BZORZKOZFHXDCK-UHFFFAOYSA-N 158.204 1.506 30 40 ADEB in-vitro CCn1nc(C)c(/C=N/O)c1C 85348079 FUHMMQQKBHPSGN-WEVVVXLNSA-N 167.212 1.328 30 40 ADEB C#C[C@H](N)c1ccccc1O 85399470 BAHQMBYFGCGAFF-QMMMGPOBSA-N 147.177 1.025 30 40 ADEB C[C@@H]1C[C@@H](S)[C@@H](C)O1 100372231 WBELUTNLJPCIHS-HSUXUTPPSA-N 132.228 1.482 30 40 ADEB endogenous,in-man CCOC(=O)/C(CCCC#N)=N/O 17285128 JRPBGKUSZOBYTA-JXMROGBWSA-N 184.195 1.074 30 40 ADEB C=CCN(CC#N)CC=C 19852145 BPSBOLPAIOXQPF-UHFFFAOYSA-N 136.198 1.184 30 40 ADEB COc1ccc(C)cc1CC=O 37629037 IQKMIEVCPXGAPB-UHFFFAOYSA-N 164.204 1.745 30 40 ADEB C#C[C@H](O)c1cccc(C)c1 39393181 GHTICGMHEPKNMD-JTQLQIEISA-N 146.189 1.662 30 40 ADEB O/N=C1/C=C/C(=N\O)c2ccccc21 104183429 NNQLCSNXVLMPOX-DSOJMZEYSA-N 188.186 1.613 30 40 ADEB CO[C@@H](C#N)c1ccco1 137549877 RKJYLOUFFYPKGE-ZETCQYMHSA-N 137.138 1.491 30 40 ADEB CCOC(=O)c1[nH]c(C)c(C#N)c1C 547631 SULBRDPVMGNAIS-UHFFFAOYSA-N 192.218 1.680 30 40 ADEB CC(C)[C@@H]1O[C@]1(C)C#N 1598483 PTEIVLGRRNFZEO-NKWVEPMBSA-N 125.171 1.323 30 40 ADEB O=CC(F)(F)C(F)(F)F 1847431 IRPGOXJVTQTAAN-UHFFFAOYSA-N 148.030 1.383 30 40 ADEB CC1(C)[C@H]2CC[C@]1(C)[C@H](O)/C2=N\O 6050324 AEBYCLKAXBADIB-MUZSGPOPSA-N 183.251 1.634 30 40 ADEB CCOC(=O)c1cnc(C)c(C#N)c1 20357984 QUAMCESTXLYSGN-UHFFFAOYSA-N 190.202 1.438 30 40 ADEB in-vitro N#C[C@@H](F)C(=O)c1ccccc1 39054779 KDBUXQMYUUDVDV-MRVPVSSYSA-N 163.151 1.731 30 40 ADEB CCOc1ccc(/C=N/O)cn1 72225155 UGLPSEVQHZZSTO-UXBLZVDNSA-N 166.180 1.288 30 40 ADEB COc1ccc(F)cc1C(=O)CC#N 74267881 KVJUSBRCTUTJAO-UHFFFAOYSA-N 193.177 1.931 30 40 ADEB CC(=O)O/N=C(/C)c1ccccc1 50709 TVBBAKXSFWTTLO-FLIBITNWSA-N 177.203 1.974 30 40 ADEB C#CCn1cnc2ccccc21 2453729 MITDXNUXOAYFGC-UHFFFAOYSA-N 156.188 1.670 30 40 ADEB in-vitro C/C(=N/NC(N)=S)c1cccs1 16890891 PJVHAJJEMJNPHN-UITAMQMPSA-N 199.304 1.305 30 40 ADEB in-vivo CC(C)[C@H](O)C(C)(C)C#N 32216718 YQUDZXMXULHYPN-ZETCQYMHSA-N 141.214 1.553 30 40 ADEB N/C(=N\O)c1ccc(Cl)s1 34961494 STLHSGZNZQBVKX-UHFFFAOYSA-N 176.628 1.496 30 40 ADEB N#CCCCCN1CCC[C@@H](CO)C1 42222863 MGHGROVEEXTFSL-LLVKDONJSA-N 196.294 1.385 30 40 ADEB CCC[C@@H]1CCC(=O)[C@H](C=O)C1 43651617 AVRHHWKLNFCJBG-BDAKNGLRSA-N 168.236 1.971 30 40 ADEB C=CCNC(=O)CN(C)C1CCCC1 58418048 BYHRQDRBEMZWTO-UHFFFAOYSA-N 196.294 1.163 30 40 ADEB O=C[C@H]1COc2ccccc2C1 62351357 DEMVATYIJXKRBR-QMMMGPOBSA-N 162.188 1.437 30 40 ADEB CCCC(=O)OC1=C(C)O[C@H](C)C1=O 66345682 JOLGAERKCZYHLF-ZCFIWIBFSA-N 198.218 1.549 30 40 ADEB in-vitro CC1(C)CC[C@H]2O[C@H]2C1 70654346 WXICLKYYGYQIGX-RQJHMYQMSA-N 126.199 1.964 30 40 ADEB in-vitro C=CC[C@H](O)C(=O)OCCCCC 87492880 JPNCLVHJEKDQNK-VIFPVBQESA-N 186.251 1.657 30 40 ADEB N#Cc1ccc(C2(N)CCC2)cc1 91692513 ZXVUJTKPFQNSGS-UHFFFAOYSA-N 172.231 1.896 30 40 ADEB in-vitro N#Cc1cc(F)c2c(c1)CCN2 260057912 MJNOKVMBHXWEID-UHFFFAOYSA-N 162.167 1.665 30 40 ADEB CC(=O)Cc1ccccc1C#N 1433097 IBBZXXNFIDTUNC-UHFFFAOYSA-N 159.188 1.690 30 40 ADEB CCCCN(CCC#N)C(N)=O 1681572 ZTDKVLZDKOAZQJ-UHFFFAOYSA-N 169.228 1.081 30 40 ADEB C1CC2(CCC13CO3)CO2 1720447 GEKJXZWMGQRNKE-UHFFFAOYSA-N 140.182 1.098 30 40 ADEB C#Cc1cncc(C#C)c1 39048913 VERYSOHHELIELQ-UHFFFAOYSA-N 127.146 1.044 30 40 ADEB in-vitro N#C[C@@H]1CCCC[C@H]1N 52899549 RVGOKHBYNZPVGI-NKWVEPMBSA-N 124.187 1.027 30 40 ADEB C#CC#CC(C)(C)C 66377785 LSJCWPBCVBKIHJ-UHFFFAOYSA-N 106.168 1.669 30 40 ADEB Cc1ccc(F)cc1/C=N/O 100479574 LLFXCAZWWMXKQU-BJMVGYQFSA-N 153.156 1.942 30 40 ADEB CO[C@H](C=O)C1CCCC1 107156880 PZYFZPCPUWHJKY-MRVPVSSYSA-N 142.198 1.391 30 40 ADEB CC(C)CN1CC[C@H]2O[C@H]2C1 242437536 CEXPERKAJSKMIM-BDAKNGLRSA-N 155.241 1.116 30 40 ADEB C1C[C@H]2C[C@H]1[C@@H]1C[C@@H]3O[C@H]3[C@@H]21 255187590 FMWMPEUPRYDXRY-CZGZKWGZSA-N 150.221 1.820 30 40 ADEB C#C[C@H]1C[C@H]2CC[C@H]1O2 575423602 PCCVWRUEIPVQLB-XLPZGREQSA-N 122.167 1.187 30 40 ADEB COc1ccc(COC[C@@H]2CO2)cc1 152441 QWWVSLBMMUDNTB-LLVKDONJSA-N 194.230 1.611 30 40 ADEB in-vitro Fc1cccc(/C=N/n2cnnc2)c1 520432 BNDXIZPBMCIRAD-WLRTZDKTSA-N 190.181 1.299 30 40 ADEB N#CCc1nnc(-c2ccccc2)o1 3133857 LKUIOYOICNVIDY-UHFFFAOYSA-N 185.186 1.803 30 40 ADEB CO[C@]12C=C[C@H](CC1)C[C@@H]2C#N 3861533 XQFSLPUVWRXWSQ-OPRDCNLKSA-N 163.220 1.881 30 40 ADEB CC(C)(O)C#CC[C@H]1CCC=CO1 5379426 YYMTUKSRJKIZOV-SNVBAGLBSA-N 180.247 1.844 30 40 ADEB CCc1cc(C#N)c(N)s1 22201890 DEYFOBPFHOSFPH-UHFFFAOYSA-N 152.222 1.764 30 40 ADEB in-vitro CC(C)[C@H](O)[C@@H](C#N)CN1CCCC1 48252126 VGBBYVBQIPIRLF-QWRGUYRKSA-N 196.294 1.239 30 40 ADEB CC[C@H](C)C/C(N)=N\O 50424444 YSMYOPBWVYWHMP-YFKPBYRVSA-N 130.191 1.169 30 40 ADEB C=CCNc1ccc(C#N)cc1N 52923571 TYMACDNHPNMFOX-UHFFFAOYSA-N 173.219 1.738 30 40 ADEB Cc1nc(N)n(-c2ccc(C#N)cc2)n1 54404542 VAFTWFWGBQBSNV-UHFFFAOYSA-N 199.217 1.030 30 40 ADEB in-vitro C#C[C@H](N)c1cccs1 83944996 MDSYUPGTLROXAK-LURJTMIESA-N 137.207 1.381 30 40 ADEB CC#CC(F)(F)F 91356153 BBQAMNUTJMWOJZ-UHFFFAOYSA-N 108.062 1.572 30 40 ADEB C#CCN(C(=O)NCC)C1CCCC1 97014087 IFUAJIOCLCGFIW-UHFFFAOYSA-N 194.278 1.594 30 40 ADEB C/N=C1/CC(=O)CC(C)(C)C1 100199281 NAODPRAQGYJEKS-YFHOEESVSA-N 153.225 1.836 30 40 ADEB CSC(=N\O)/C(=N/O)SC 104213204 RIVVKXGSPZGDFF-GLIMQPGKSA-N 180.254 1.288 30 40 ADEB C1C[C@H]2C3C4[C@@H]([C@@H]13)[C@H]1O[C@@H]1[C@@H]42 104952438 LVUSYDBNFBHXAG-CHIOAXQNSA-N 148.205 1.286 30 40 ADEB Cc1ccc(C)c2c1NC(=O)/C2=N/O 108510862 YDCBCGWQSPDDNM-UHFFFAOYSA-N 190.202 1.434 30 40 ADEB C#Cc1cnn(CC(F)F)c1 253403472 PYGXXQOBZUZYHQ-UHFFFAOYSA-N 156.135 1.130 30 40 ADEB O=C1CCC(O)=C1F 953062107 FGPHCTOKQYAIOS-UHFFFAOYSA-N 116.091 1.088 30 40 ADEB Cc1[nH]c(S)c(C#N)c1C 570399 BIHDEJTVYSPFIC-UHFFFAOYSA-N 152.222 1.792 30 40 ADEB C=C[C@](C)(N)CC 1691443 XPCLPRGWHXAORE-LURJTMIESA-N 99.177 1.300 30 40 ADEB C/N=C1\N/C(=N\C)c2ccccc21 5517101 MKEGGSPUFZABTB-UHFFFAOYSA-N 173.219 1.043 30 40 ADEB C#CCNCCCCCC 7260942 ZRNFWXWWROPKMG-UHFFFAOYSA-N 139.242 1.790 30 40 ADEB Cc1ccsc1/C=N\N=C(/N)S 11535996 KZBSGHRWKGELTI-WTKPLQERSA-N 199.304 1.635 30 40 ADEB CC(C)[C@H](O)C#C[C@H](O)C(C)C 12402933 FHOQZOTZSZDBES-AOOOYVTPSA-N 170.252 1.024 30 40 ADEB C=CCNC(=S)Nc1ccccn1 15858180 DYFDSHKKGBOHSZ-UHFFFAOYSA-N 193.275 1.554 30 40 ADEB C=CCn1c(C=O)ccc1CCOC 226030709 BOWDOVGREDZKIV-UHFFFAOYSA-N 193.246 1.676 30 40 ADEB COC(=O)/C=C/C(=O)c1ccccc1 1398594 ZNEGOHIZLROWAT-BQYQJAHWSA-N 190.198 1.599 30 40 ADEB CN(C)C(=O)Nc1ccc(C#N)cc1 1736439 RUQIHUKZFGRXLO-UHFFFAOYSA-N 189.218 1.652 30 40 ADEB in-vitro C=C1CCCC[C@H]1O 1767599 GTAPKXQXCYRLRG-SSDOTTSWSA-N 112.172 1.478 30 40 ADEB C#C[C@@H](C)CC 2390361 PLHJCCHSCFNKCC-ZCFIWIBFSA-N 82.146 1.666 30 40 ADEB C=CC[C@]1(O)CCN(C)C[C@@H]1C 15320018 MPESFAHJDPBCSL-UWVGGRQHSA-N 169.268 1.265 30 40 ADEB Cc1cc(CC#N)ccc1O 39233637 PKVGVGHNOSEAMZ-UHFFFAOYSA-N 147.177 1.767 30 40 ADEB CCCCCCCNCCC(N)=O 59325156 UAYQLUXAVMTLAJ-UHFFFAOYSA-N 186.299 1.422 30 40 ADEB COc1ccc([C@@](C)(O)CC=O)cc1 84996015 UPXOXSXEHFFIHY-NSHDSACASA-N 194.230 1.492 30 40 ADEB CC(=O)/C=C(/C)OC(C)=O 100226078 LBQVXEZJUOFPFA-XQRVVYSFSA-N 142.154 1.042 30 40 ADEB N#C[C@@H]1CC(c2cccc(N)c2)=NO1 165880770 DRKDBWDZHKRLKS-VIFPVBQESA-N 187.202 1.285 30 40 ADEB C=CCOC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@@H]1C 4578691 SZOBRFMKKNAYTL-QEYWKRMJSA-N 196.246 1.529 30 40 ADEB C=CCSc1nc2ncncc2[nH]1 17301534 NGIMNFJZDBLEQR-UHFFFAOYSA-N 192.247 1.631 30 40 ADEB N#Cc1cc(N2CCCCC2)ccn1 32037467 KUNVHZKYKVYNCK-UHFFFAOYSA-N 187.246 1.944 30 40 ADEB N#Cc1ccc(-n2ccnn2)cc1 33961490 FTMACWNFBQVPQX-UHFFFAOYSA-N 170.175 1.139 30 40 ADEB in-vitro CCOC(=O)c1ccc(CC#N)cc1 36240735 IOZDJXZPSPNHRS-UHFFFAOYSA-N 189.214 1.929 30 40 ADEB in-vitro COC[C@H](C#N)C1CCCC1 96526829 UCMYNKNRRSKZRT-VIFPVBQESA-N 153.225 1.963 30 40 ADEB CC(C)(CO)/N=C\c1ccccc1O 104065375 QQVOFEJROSOTNL-GHXNOFRVSA-N 193.246 1.582 30 40 ADEB N#Cc1ccnc2cnccc12 1504308183 CVGZZRWUXCMQSF-UHFFFAOYSA-N 155.160 1.501 30 40 ADEB O=C1CCC[C@@H]1[n+]1ccccc1 4777663 VHTWVANPMZDSRR-VIFPVBQESA-N 162.212 1.268 30 40 ADEB C=CCCC(C)(C)O 5356055 RVHXDRXNRJQLGG-UHFFFAOYSA-N 114.188 1.724 30 40 ADEB in-vitro C=C[C@H]1CCCCN1 20216982 TUBVZEPYQZWWNG-ZETCQYMHSA-N 111.188 1.315 30 40 ADEB in-vitro CCC(C)(C)NCCC#N 34959902 IDQFWKMIYGRCAB-UHFFFAOYSA-N 140.230 1.678 30 40 ADEB in-vitro Cc1ccc(C#N)c(N2CCCC2)n1 38342417 GABFCISJCPSYJX-UHFFFAOYSA-N 187.246 1.862 30 40 ADEB in-vitro CO[C@@H]1CCC[C@@H](C=O)C1 39061146 JRHHGYPLYABTEP-HTQZYQBOSA-N 142.198 1.391 30 40 ADEB O=C1Nc2cc(Cl)ccc2/C1=N/O 44928740 PBYMNGDQBUFZTD-UHFFFAOYSA-N 196.593 1.470 30 40 ADEB C[C@H](Cc1cccc(C#N)c1)C(=O)O 62711292 LBBQVMHQKGWIKE-MRVPVSSYSA-N 189.214 1.821 30 40 ADEB N#CCC(=O)COC1CCC1 77011690 WUXRHFGIHAVJAS-UHFFFAOYSA-N 153.181 1.038 30 40 ADEB C[C@@](F)(C#N)c1ccccn1 95611821 HIRGBELYFLXVSE-MRVPVSSYSA-N 150.156 1.790 30 40 ADEB COc1ccc(/C=N/O)cc1O 100806471 OFECAPSGCJMTFT-WEVVVXLNSA-N 167.164 1.209 30 40 ADEB C[C@@H]1C[C@](C)(C=O)CC1=O 217889224 JYTNZRTWFUFBIC-SVRRBLITSA-N 140.182 1.191 30 40 ADEB C#CCN(C(C)=O)c1ccc(C#N)cc1 387571 KDAPJENTSZMJBR-UHFFFAOYSA-N 198.225 1.544 30 40 ADEB C=C1CNC(=S)S1 967387 YQRRLOOOZNMRIP-UHFFFAOYSA-N 131.225 1.121 30 40 ADEB CN(C)/N=C/c1ccccc1 1604463 IXEGSTUUYSHYCN-CSKARUKUSA-N 148.209 1.582 30 40 ADEB OCCC/N=C\c1cccs1 3165217 FWBKAEPFCGDESM-CLFYSBASSA-N 169.249 1.549 30 40 ADEB N#CCn1cc(CO)c2ccccc21 8701637 YAGPEIAGQVORDG-UHFFFAOYSA-N 186.214 1.657 30 40 ADEB C=C(C)C(=O)O[C@@H]1CCCCO1 14593008 QHGUPRQTQITEPO-MRVPVSSYSA-N 170.208 1.632 30 40 ADEB O=C[C@@H]1CNc2ccccc21 24322587 NBKQRVSGHYZUOR-ZETCQYMHSA-N 147.177 1.395 30 40 ADEB O=C[C@H]1CCC2(CC2)C1 34189590 ZKFWCKNTKRFYSV-ZETCQYMHSA-N 124.183 1.766 30 40 ADEB Cc1c[nH]c(=O)n1-c1ccc(C#N)cc1 38342139 OODUZILRBIYLQF-UHFFFAOYSA-N 199.213 1.346 30 40 ADEB in-vitro C=C(C)C(=O)OC1CCC(O)CC1 38386879 ANEJEEOZPSVNPX-UHFFFAOYSA-N 184.235 1.409 30 40 ADEB N#Cc1ccc([C@@H]2CCCN2)cc1 44135350 RARTUGVXCLIADN-NSHDSACASA-N 172.231 1.983 30 40 ADEB COc1ccccc1[C@@H]1C[C@H]1C=O 75422240 WFXGBKHPIHWDNX-WCBMZHEXSA-N 176.215 1.998 30 40 ADEB N#Cc1cnc2ccncc2c1N 95534979 QHRYSTGMRWUGJR-UHFFFAOYSA-N 170.175 1.084 30 40 ADEB C=C(C)CNC(=O)[C@@H](N)CC(C)C 96523448 YZPCONHCUWWIRT-VIFPVBQESA-N 184.283 1.052 30 40 ADEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C/N 100855938 WBNRGDQZHBTRKB-POAIAAHLSA-N 179.263 1.854 30 40 ADEB CO[C@H](CC=O)C[C@@H](C)OC 104505468 MJSVCHIPSRCCAI-HTQZYQBOSA-N 160.213 1.015 30 40 ADEB N#Cc1n[nH]c2c1CCCC2 24732293 VJSJHHQOFGODAH-UHFFFAOYSA-N 147.181 1.160 30 40 ADEB in-vitro CCOC(=O)[C@]1(CC)O[C@]1(C)CC 86166131 LUKKYCUZBHWMME-ZJUUUORDSA-N 186.251 1.897 30 40 ADEB C1=C[C@@H]2C[C@@H]1[C@H]([C@@H]1CO1)C2 100210540 OPRBIXRROSYFNV-BGZDPUMWSA-N 136.194 1.597 30 40 ADEB N#C[C@H]1CNC[C@@H]1C1CCCCC1 259613320 GFXQBHHTVHPABN-WDEREUQCSA-N 178.279 1.926 30 40 ADEB Cc1cc(C#N)c(O)c(C#N)c1 1405695 UYFJWRBKXORLOO-UHFFFAOYSA-N 158.160 1.444 30 40 ADEB CCCCCCCCOC(=O)CO 1592160 FKUVGXBVCSQMHI-UHFFFAOYSA-N 188.267 1.882 30 40 ADEB CCOCC#CCOCC 1683845 YNNSPZBSWUFKKO-UHFFFAOYSA-N 142.198 1.063 30 40 ADEB CC1(C)[C@H]2CC[C@]1(C)/C(=N/O)[C@@H]2N 4266680 OGTKYQNLHJRKMD-NBSQHVCNSA-N 182.267 1.600 30 40 ADEB COc1ccc(CC(=O)CC#N)cc1 15783707 DUJOBEUGRQXMHS-UHFFFAOYSA-N 189.214 1.720 30 40 ADEB COc1ccc(C(C)=O)cc1C#N 32006824 CDBKJNSVIXFOJE-UHFFFAOYSA-N 175.187 1.769 30 40 ADEB N#Cc1ccc(S(=O)(=O)CF)cc1 85391130 PZJSUFYREGKDLF-UHFFFAOYSA-N 199.206 1.259 30 40 ADEB Cc1ccccc1/N=C(/N)NC#N 6491461 YSDZQAQCSRAWSK-UHFFFAOYSA-N 174.207 1.012 30 40 ADEB COc1ccc([C@H](C#N)CCO)cc1 16697355 WXFNCKHGVOJPLP-JTQLQIEISA-N 191.230 1.685 30 40 ADEB COc1cccc([C@@H](N)C#N)c1OC 20176865 LCROBSFYAXOVGX-QMMMGPOBSA-N 192.218 1.227 30 40 ADEB in-vitro CSc1cc(C)nc(O)c1C#N 38251392 KJWULASGLHQJBX-UHFFFAOYSA-N 180.232 1.689 30 40 ADEB C#CC[C@@](C)(O)CCCC 38948746 VWNNGOBVFMFPNE-SECBINFHSA-N 140.226 1.951 30 40 ADEB N#CCc1nc(-c2cccnc2)no1 45893615 PJCJDOLGEJKYOO-UHFFFAOYSA-N 186.174 1.198 30 40 ADEB N#C[C@H](CO)Cc1ccccc1F 63064075 CRGBZYWPAYUGKG-MRVPVSSYSA-N 179.194 1.500 30 40 ADEB CCc1cc(C)n(CCOC)c1C#N 78405266 KBYCFAWBQCIVKW-UHFFFAOYSA-N 192.262 1.877 30 40 ADEB Cn1c(N)nc2c(C#N)cccc21 95829376 CBFUQOZEBASVOV-UHFFFAOYSA-N 172.191 1.027 30 40 ADEB in-vitro CCCn1cc(C#N)c([N+](=O)[O-])n1 206221100 CPSJESPPLDGVKH-UHFFFAOYSA-N 180.167 1.073 30 40 ADEB CC(C)Nc1ncnc(Cl)c1C#N 225740271 JZFSFAUZFLSPSD-UHFFFAOYSA-N 196.641 1.822 30 40 ADEB N#CCc1nc(Cc2ccccc2)n[nH]1 6575280 HJLWPRWMFQIXJX-UHFFFAOYSA-N 198.229 1.462 30 40 ADEB O=C[C@@H]1CCC2(CC2)C1 34189589 ZKFWCKNTKRFYSV-SSDOTTSWSA-N 124.183 1.766 30 40 ADEB C=CCn1c(N)c(C#N)sc1=S 39947570 XEZSZCKVEZGVGM-UHFFFAOYSA-N 197.288 1.919 30 40 ADEB in-vitro Cc1nc(C#N)ccc1Cl 79006777 SDTDSJLWNQKUCR-UHFFFAOYSA-N 152.584 1.915 30 40 ADEB O=C[C@@H]1CCC[C@H](F)C1 80595019 DLELVZMSYJBVEO-RQJHMYQMSA-N 130.162 1.714 30 40 ADEB O=C[C@@]1(c2ccccc2)CCOC1 98210015 MHIRTNVRQOESLH-NSHDSACASA-N 176.215 1.544 30 40 ADEB CCC/[N+]([O-])=C\c1ccc([N+](=O)[O-])o1 104203946 DEIVDBWMJZJTIF-RMKNXTFCSA-N 198.178 1.527 30 40 ADEB CN1c2ccccc2C[C@@H]1C=O 197631716 XCUGQPGBPGIMKQ-SECBINFHSA-N 161.204 1.246 30 40 ADEB C=C(C)C[C@@]1(C)C(=O)CC[C@@H]1O 1591044 RGXMRVWAYISLTG-WCBMZHEXSA-N 168.236 1.683 30 40 ADEB C/[N+]([O-])=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C 4137179 VCMGIVPDDMGHGE-GEQGLWRUSA-N 195.262 1.593 30 40 ADEB O=C(O)c1ccc(/N=C/[C@H]2CO2)cc1 6512255 WEGIASLPACOVSN-WUFUFFIZSA-N 191.186 1.486 30 40 ADEB C#CCNC(=O)Nc1ccccc1C 95096769 YZZPVWOCFZLLGM-UHFFFAOYSA-N 188.230 1.750 30 40 ADEB O=C[C@H]1C[C@@H]2C=C[C@@H]1C2 100009855 AJIBZRIAUXVGQJ-BWZBUEFSSA-N 122.167 1.398 30 40 ADEB Cc1ccc(/C=N/O)c(F)c1 100472496 MRTSILFKBWKEBM-BJMVGYQFSA-N 153.156 1.942 30 40 ADEB C#Cc1ccc2[nH]c(=O)oc2c1 238630124 ZJSMNMOUCGSDQD-UHFFFAOYSA-N 159.144 1.102 30 40 ADEB C[C@@H]1[C@H](C#N)CN1C(=O)OC(C)(C)C 710676179 FIKMQIMWCSDETR-HTQZYQBOSA-N 196.250 1.765 30 40 ADEB C=C(Br)C/N=C\N(C)C 1640652 UVGQWRXKUXYVOQ-YVMONPNESA-N 191.072 1.485 30 40 ADEB Oc1ccccc1/C=N/c1ncccn1 18057281 QESWMXMVUAYGEI-RIYZIHGNSA-N 199.213 1.933 30 40 ADEB Cc1cc(=O)c2cc(C#N)ccc2[nH]1 19721881 GLYPRAHHBNVNOS-UHFFFAOYSA-N 184.198 1.708 30 40 ADEB C/N=C\c1ccccc1 100233422 HXTGGPKOEKKUQO-CLFYSBASSA-N 119.167 1.735 30 40 ADEB O=CC1CCN(C2CC2)CC1 107398413 UPBXMRZEAUOKOQ-UHFFFAOYSA-N 153.225 1.060 30 40 ADEB CN(CCC#N)C(C)(C)C#N 256055711 QLXMTQYNUSJAKZ-UHFFFAOYSA-N 151.213 1.134 30 40 ADEB C/C(=N\O)c1ccn(C(F)F)n1 408716900 SLLZZDJCKBUUAA-ONNFQVAWSA-N 175.138 1.476 30 40 ADEB Cn1cc(C#N)c2nc(F)ccc21 953069688 CQVHYSLVURQWSH-UHFFFAOYSA-N 175.166 1.584 30 40 ADEB CN1OC(=O)N(C)[C@@H]1c1ccccc1 1617781 AWZBQNWWVHQYRB-VIFPVBQESA-N 192.218 1.614 30 40 ADEB C/C=C/C=N/NC(C)C 6317254 VFPIMXUWBJRDMY-DVBIZMGNSA-N 126.203 1.546 30 40 ADEB N#Cc1cc(C#N)cc(C=O)c1 32303012 TXKYUJKLEQNBAO-UHFFFAOYSA-N 156.144 1.242 30 40 ADEB COC(=O)c1cc(C)ccc1C#N 34376697 FLTPXVBMNRMBQN-UHFFFAOYSA-N 175.187 1.653 30 40 ADEB CC(C)c1ccc(C#N)c(=O)[nH]1 39038353 XQEKXIYVPKTHAB-UHFFFAOYSA-N 162.192 1.370 30 40 ADEB O=CC1(c2ccc3c(c2)OCO3)CC1 58521150 HMUCNHQJQSOIQC-UHFFFAOYSA-N 190.198 1.646 30 40 ADEB Cc1ccc(Cl)c(C#N)n1 79006785 XZFVBZUDHAIMSP-UHFFFAOYSA-N 152.584 1.915 30 40 ADEB in-vitro CC[C@H](C)n1nc(C)c(C#N)c1N 87503442 JVIRCECKXIVVDA-LURJTMIESA-N 178.239 1.616 30 40 ADEB C/C(=N/O)C(F)(F)F 100040075 QBGAUYNVSUJLTH-UQCOIBPSSA-N 127.065 1.399 30 40 ADEB Cn1ccc(C#C[Si](C)(C)C)n1 205153901 YIQZKMMQXNXNAP-UHFFFAOYSA-N 178.311 1.649 30 40 ADEB N#Cc1nn(CC2CCC2)cc1N 242437267 BVQIUSGUEOYGTC-UHFFFAOYSA-N 176.223 1.137 30 40 ADEB C#Cc1ccc(F)s1 252494718 OCQISRZGZHKXMB-UHFFFAOYSA-N 126.155 1.869 30 40 ADEB Cc1[nH]c(C(=O)O)c(C)c1C#N 225582 MXRLDGFCXONJMS-UHFFFAOYSA-N 164.164 1.201 30 40 ADEB N#CCc1nc2ncccc2[nH]1 1304619 NFQTXNZDURSTFY-UHFFFAOYSA-N 158.164 1.024 30 40 ADEB in-vitro C/C(=C\C(C)C)[C@](C)(C#N)C(N)=O 16927107 AFLFTMVNGUBXPM-YVFTVSHDSA-N 180.251 1.604 30 40 ADEB CCN[C@H](C#N)c1ccccc1 19986657 VCLVMXMXPDLKQW-SNVBAGLBSA-N 160.220 1.861 30 40 ADEB in-vitro CCn1nc(C)c(/C(C)=N\O)c1C 28297198 DRPULZMTBMAFNZ-XFFZJAGNSA-N 181.239 1.718 30 40 ADEB COC(=O)c1cc(Cl)cnc1C#N 91352002 RIGMVFIYNYQKRH-UHFFFAOYSA-N 196.593 1.393 30 40 ADEB CC1=NOC(=O)/C1=C/c1cccnc1 102034038 RRJBAZGEQNRUBQ-WEVVVXLNSA-N 188.186 1.398 30 40 ADEB C/C=C1/C(=O)[C@H]2CC[C@@H]1C2 104086601 ZHHJQKIMUOHWGL-QQNYOKQESA-N 136.194 1.932 30 40 ADEB C/C(=N\O)c1ccc(O)c(C)c1O 226795861 QPSPQQQYOQIIDC-UXBLZVDNSA-N 181.191 1.604 30 40 ADEB COc1cc(C)c(N)cc1C#N 260181086 UAOHSDZZVCUSML-UHFFFAOYSA-N 162.192 1.458 30 40 ADEB Cn1ccc2ncc(C#N)cc21 261189691 NLRSHEDRWHHIFO-UHFFFAOYSA-N 157.176 1.445 30 40 ADEB C=C1CCN2CCC[C@H]12 1575704 SVJAUSAOZOLUJQ-MRVPVSSYSA-N 123.199 1.411 30 40 ADEB CCOc1ccc(/C=N/O)cc1OC 11959216 IMUTXONCNANTKW-YRNVUSSQSA-N 195.218 1.902 30 40 ADEB in-vitro Cc1ccncc1/C=N/O 17287455 JBSWGNVOAQLAAA-WEVVVXLNSA-N 136.154 1.198 30 40 ADEB O=CCc1cccc(O)c1 19729374 MHPBVODJMXUTCU-UHFFFAOYSA-N 136.150 1.134 30 40 ADEB C=CCOCC[C@@H]1CCCNC1 42771685 UVOZGHYTIOYLCS-JTQLQIEISA-N 169.268 1.579 30 40 ADEB CC1=CC(=O)C2(CCCCC2)NC1 55095349 UTZOPMJCRUYPCR-UHFFFAOYSA-N 179.263 1.808 30 40 ADEB O=C(O)CCC#Cc1ccccc1 83822434 ZHCGPXAMIOKTJU-UHFFFAOYSA-N 174.199 1.903 30 40 ADEB C#C[C@H](N)c1ccc(O)cc1 85399457 MFTZYZJEEWDVFC-VIFPVBQESA-N 147.177 1.025 30 40 ADEB O/N=C1\[C@@H]2C[C@@H]3C[C@@H]1C[C@@H](C3)[C@@H]2O 100897045 BXKSYBSFYXAENA-DNCFEGHJSA-N 181.235 1.244 30 40 ADEB [CH2]CCCCC/N=C/C#N 604938309 AUNQIHLDQIJKKS-CSKARUKUSA-N 137.206 1.975 30 40 ADEB CC(C)C=C=NN(C)C 1715164 IUTDSOXBLYERAM-UHFFFAOYSA-N 126.203 1.345 30 40 ADEB CC(=S)[C@@H](C)S 5132077 AACUJNLYILSBAJ-GSVOUGTGSA-N 120.242 1.695 30 40 ADEB CC[C@@]1(C)CO1 5954916 QZXUQPKFNQQQAJ-YFKPBYRVSA-N 86.134 1.185 30 40 ADEB Cc1nnc(S)c(C#N)c1C 12984550 IESXQDZTSAQWTK-UHFFFAOYSA-N 165.221 1.254 30 40 ADEB in-vitro Fc1cc(F)c2c(c1)[C@@H]1O[C@@H]1C2 19796247 WFYUERDAIFRFAH-BDAKNGLRSA-N 168.142 1.961 30 40 ADEB C#CCN(C)[C@H](C)Cc1cccnc1 22049257 MNWJGKNZEUOHQC-LLVKDONJSA-N 188.274 1.578 30 40 ADEB in-vitro N#Cc1cccc(-c2nnco2)c1 32625170 MPMGZKCEZMMXMY-UHFFFAOYSA-N 171.159 1.608 30 40 ADEB C=C(C)[C@@H]1CC(=O)[C@@]2(C)O[C@H]2C1 36466397 YGMNGQDLUQECTO-FKTZTGRPSA-N 166.220 1.699 30 40 ADEB endogenous,in-man N#Cc1c(F)ccc2[nH]cnc12 97446467 YCKJMBCFSYRWBR-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB N#Cc1cc(C=O)cn1-c1ccncc1 225299448 GPTVUPRMOSVUDU-UHFFFAOYSA-N 197.197 1.556 30 40 ADEB CC1(C)CC=CC(=O)C1 5762173 CDDGRARTNILYAB-UHFFFAOYSA-N 124.183 1.932 30 40 ADEB Cc1ccc2c(c1C)NC(=O)/C2=N\O 17287862 OIKFZVUNSNWSAD-UHFFFAOYSA-N 190.202 1.434 30 40 ADEB C[C@@H]1C[C@@H](C)CN(CCC#N)C1 19507527 IQEZHJBCMSTCAW-NXEZZACHSA-N 166.268 1.878 30 40 ADEB C#Cc1c(F)cc(N)cc1F 36533532 HPZBNOIVBCZQRR-UHFFFAOYSA-N 153.131 1.528 30 40 ADEB N#Cc1cccc(O[C@H]2CCNC2)c1 38580804 JWCGRKHEDOIBFF-NSHDSACASA-N 188.230 1.299 30 40 ADEB N#CCC[C@@H](N)c1ccccc1 82164344 SGYDDVGRZURMKW-SNVBAGLBSA-N 160.220 1.990 30 40 ADEB N#C[C@@H]1CCCCS1 82411276 ZUBIQKKIDXWWHU-LURJTMIESA-N 127.212 1.796 30 40 ADEB in-vitro C=CC[C@@H](O)C=C(C)C 83259550 HQBPNXLPHSBKRK-MRVPVSSYSA-N 126.199 1.890 30 40 ADEB N#CCOc1ccc(NC=O)cc1 88190305 ALMWZGONAJLXJW-UHFFFAOYSA-N 176.175 1.157 30 40 ADEB CCCCn1cc(C#N)cn1 95093960 BDXAIMGJOXCBKS-UHFFFAOYSA-N 149.197 1.555 30 40 ADEB Cc1nn(C)c(Cl)c1/C=N\O 100271690 SQVKQHOYAXLRET-BAQGIRSFSA-N 173.603 1.190 30 40 ADEB C/C(=N/Cc1ccccc1)NO 1585053 GNRNYHZASKEWRQ-UHFFFAOYSA-N 164.208 1.584 30 40 ADEB O=CCc1ccc2c(c1)OCO2 1699712 RRMZTAWQQFJQHL-UHFFFAOYSA-N 164.160 1.157 30 40 ADEB Cc1noc(C)c1CCC#N 2390432 HWJIQXZPZGZUNU-UHFFFAOYSA-N 150.181 1.748 30 40 ADEB C=C(C)C[C@H](O)CC 2508080 LZJQEGCYVOMQID-SSDOTTSWSA-N 114.188 1.724 30 40 ADEB CC1=CC(=O)C=C(Cl)C1=O 3051894 MVBHZTNEVAESLJ-UHFFFAOYSA-N 156.568 1.207 30 40 ADEB COC(=O)[C@](C)(C#N)c1ccccc1 32158664 WYFPWLHRPZDLMF-LLVKDONJSA-N 189.214 1.641 30 40 ADEB in-vitro C=CCS(=O)(=O)c1ccccc1N 35670597 MMIXMWDZYVEHKX-UHFFFAOYSA-N 197.259 1.229 30 40 ADEB N#Cc1ccc([C@H]2CNCCO2)cc1 36965082 LKHDQLQIHUGGIF-LLVKDONJSA-N 188.230 1.219 30 40 ADEB CCc1ccc(CC=O)nc1 83141744 KFUWSJNHJGDTBY-UHFFFAOYSA-N 149.193 1.385 30 40 ADEB ON=C1CC2CC(=NO)CC2C1 336217 MLHUHALHRIJZCQ-UHFFFAOYSA-N 168.196 1.467 30 40 ADEB O=C1CCNC/C1=C/c1ccccc1 3593763 YLZHKYLBIUOBOE-FLIBITNWSA-N 187.242 1.632 30 40 ADEB C=C(C)/C=N/O 13508699 RNQUXGAIVHPEHC-HWKANZROSA-N 85.106 1.023 30 40 ADEB C[C@@H](O)C#Cc1ccc(F)cc1 22203221 RLHJWLYULYOXQO-MRVPVSSYSA-N 164.179 1.558 30 40 ADEB C=CCNCC1CC1 37118232 HCKGOMVEFZLDBU-UHFFFAOYSA-N 111.188 1.172 30 40 ADEB in-vitro N#Cc1ccc([C@H]2C[C@H]2C(=O)O)cc1 37380805 FTHLUIBYGIBEIZ-NXEZZACHSA-N 187.198 1.746 30 40 ADEB CC#CCNC1CCCC1 51662799 FOEVFKRBZPLKBW-UHFFFAOYSA-N 137.226 1.542 30 40 ADEB in-vitro C=CCC[C@H](N)C(C)C 70559724 GPMJCSSJMGQHPS-QMMMGPOBSA-N 127.231 1.936 30 40 ADEB Cc1cc2nccn2cc1C#N 89202452 BCXBATDNDNMSCS-UHFFFAOYSA-N 157.176 1.514 30 40 ADEB CN1CCC[C@H](S)C1 4362905 XSNHICJZIUNEOS-LURJTMIESA-N 131.244 1.010 30 40 ADEB C=CCN(CC=C)C[C@@H]1CCCN1 20071206 DRPSEDGRSOVJOP-NSHDSACASA-N 180.295 1.412 30 40 ADEB c1ccc2c(c1)CCN(C[C@@H]1CO1)C2 22171963 OBDIDGKANKNXDV-GFCCVEGCSA-N 189.258 1.444 30 40 ADEB in-vitro Cn1nc(C(C)(C)C)cc1C#N 91695978 YGOFTHGEBJWMPA-UHFFFAOYSA-N 163.224 1.589 30 40 ADEB Fc1ccc(F)c2c1OC[C@@H]1O[C@@H]21 104469342 GFTUYHBPDJBUON-IMTBSYHQSA-N 184.141 1.797 30 40 ADEB in-vitro CO[C@H](C=O)C1CCCCC1 107158677 BJDZWBQRBDMRCH-SECBINFHSA-N 156.225 1.781 30 40 ADEB COC1=C[C@]2(C=CC1=O)CCCO2 218746838 AJMYHEKUGJYTQW-SNVBAGLBSA-N 180.203 1.205 30 40 ADEB COc1ccc2c(c1)C(=NO)CC2 252673263 IBGZGCQWOXMORO-UHFFFAOYSA-N 177.203 1.820 30 40 ADEB C=CCOC(=O)[C@@H]1CCCCC1=O 1561956 MDTZVBVAVFIMBP-MRVPVSSYSA-N 182.219 1.475 30 40 ADEB O=CCc1ccc(F)cc1F 2581081 IHVSYWJHPZKJAN-UHFFFAOYSA-N 156.131 1.706 30 40 ADEB CCOc1oc(C#N)nc1C 3846879 MYZVIFPMAKPKLM-UHFFFAOYSA-N 152.153 1.253 30 40 ADEB O/N=C\c1nc2ccccc2[nH]1 8628077 JGYPHAQVSRTBJA-UITAMQMPSA-N 161.164 1.371 30 40 ADEB C[C@H](C#N)c1ccccn1 15784409 QIFCCMQWTPKAJU-SSDOTTSWSA-N 132.166 1.709 30 40 ADEB COc1ccc([C@H](N)C#N)c(OC)c1 20175949 AYKGQQKLQZERIA-SECBINFHSA-N 192.218 1.227 30 40 ADEB in-vitro N#CC[C@H]1CN2CCC1CC2 45221775 CWWJZNKYUYUNNW-VIFPVBQESA-N 150.225 1.242 30 40 ADEB N#C[C@@H]1c2ccccc2C(=O)N1C1CC1 71677921 AZUGLOUBPGPYSS-LLVKDONJSA-N 198.225 1.869 30 40 ADEB CC(C)(C)C(=O)N=C1COC1 96028486 RNXABRPPHFBZPR-UHFFFAOYSA-N 155.197 1.030 30 40 ADEB N#C[C@@H]1CNC[C@H]1c1ccsc1 409422420 FTKQRYYWTZLKNV-BDAKNGLRSA-N 178.260 1.575 30 40 ADEB COC(=O)C#CC1=CCCCC1 5526112 QVJCJQAQKVMVMY-UHFFFAOYSA-N 164.204 1.663 30 40 ADEB CCCn1ncc(/C(C)=N\O)c1C 9304893 QYXVMXMVGPIMIW-XFFZJAGNSA-N 181.239 1.800 30 40 ADEB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N/O 16891905 YRNPDSREMSMKIY-ULHYPVSZSA-N 181.235 1.842 30 40 ADEB N#CCNCc1ccc(Cl)cc1 20210020 ODPZMMMWKYDTMZ-UHFFFAOYSA-N 180.638 1.953 30 40 ADEB CO[C@H](C=O)Cc1ccccc1 38582875 ZDQYLDSAKBNTOZ-JTQLQIEISA-N 164.204 1.443 30 40 ADEB C[C@H]1C(C=O)[C@@H]1C 77904274 FPSHSZCTDMOOCM-RFZPGFLSSA-N 98.145 1.087 30 40 ADEB C#CCCCCOCOC 98174981 UMWGAVVLGWYCIP-UHFFFAOYSA-N 142.198 1.410 30 40 ADEB N#C[C@@]12CCC[C@@](CO)(CC1)C2 575624012 UAJFAWIUNDQONN-VHSXEESVSA-N 165.236 1.843 30 40 ADEB N#Cc1cnn2cc(C(F)F)cnc12 575628937 GPTWEBRQJYCHKC-UHFFFAOYSA-N 194.144 1.539 30 40 ADEB C[C@H](OC1CCC1)[C@@H]1CO1 20974658 QYRSUYGDTGXGDD-XPUUQOCRSA-N 142.198 1.343 30 40 ADEB COC(=O)c1cccc(F)c1C#N 95884024 HBXQJTWJTZKRNJ-UHFFFAOYSA-N 179.150 1.484 30 40 ADEB in-vitro C=CCOc1cc(C)nc(C)n1 585651532 PRPMNSHBCSKNAN-UHFFFAOYSA-N 164.208 1.658 30 40 ADEB CCOC(CC)=C(C(C)=O)C(C)=O 1641634 ABVJNEUDBYMRKH-UHFFFAOYSA-N 184.235 1.865 30 40 ADEB O=c1[nH]c2ccccc2cc1/C=N/O 3445915 NEVZQDWMLBBTEW-IZZDOVSWSA-N 188.186 1.336 30 40 ADEB CC[C@]1(CCC#N)CCC(N)=CC1=O 5012664 LPKKKYNCSJCWFV-NSHDSACASA-N 192.262 1.892 30 40 ADEB CC[C@H]1C[C@@H](CC(=O)NO)C1(C)C 5260016 GNHSELADFGFDLB-YUMQZZPRSA-N 185.267 1.954 30 40 ADEB CO[C@@]1(C=O)C=Nc2ccccc21 26893324 JHXXXHWAEIUMTJ-SNVBAGLBSA-N 175.187 1.443 30 40 ADEB C=C(C)CC/C=C\C(=O)O 31778196 POSCMQQIZVFKQI-XQRVVYSFSA-N 140.182 1.984 30 40 ADEB CC(=O)[C@H](C#N)c1cccnc1 84427391 ZYLDVPZWZDHLBO-VIFPVBQESA-N 160.176 1.278 30 40 ADEB Cc1c(N)cc(C#N)n1CC(C)C 225852080 WGOJBTBJSXDURV-UHFFFAOYSA-N 177.251 1.906 30 40 ADEB C#CCC[C@H](CC#C)C(=O)OC 1565504655 GIWARXUDDCCIQY-VIFPVBQESA-N 164.204 1.212 30 40 ADEB C=CCOC(C)OCC=C 1653156 XFJWHICSGRNOKN-UHFFFAOYSA-N 142.198 1.738 30 40 ADEB N#C[C@@H]1CCN(c2ccccc2)C1=O 12336634 FOIBIWQFUUPGIP-VIFPVBQESA-N 186.214 1.563 30 40 ADEB in-vitro C[C@@]12CC[C@@H]1C(=N/O)/C2=N/O 17313041 VWVPJKROBBBABP-NWHIVFIKSA-N 154.169 1.077 30 40 ADEB C#Cc1cccc(F)c1C#N 36533555 JHMSVOAVTDLPCU-UHFFFAOYSA-N 145.136 1.679 30 40 ADEB O=C1CC[C@H]2C=CC=C12 36624773 VXZUPXOVMOYOIN-ZCFIWIBFSA-N 120.151 1.462 30 40 ADEB Cc1nn(CCC#N)c(C)c1C=O 36667451 LSZJXTZWHDJLAO-UHFFFAOYSA-N 177.207 1.226 30 40 ADEB C#CCOc1ccc(F)cc1N 52856072 DDGUGNOVXBFPQW-UHFFFAOYSA-N 165.167 1.420 30 40 ADEB in-vitro N#CC(C#N)/N=N/c1ccc(O)cc1 66031377 SITMWOVIGUQVHK-OUKQBFOZSA-N 186.174 1.892 30 40 ADEB C/C(=N/O)c1ncc(F)cc1F 95698905 CKEYUDVESARXNG-WCIBSUBMSA-N 172.134 1.558 30 40 ADEB O=C[C@H]1C[C@@H]2C[C@@H]2C1 250634998 FJCKHVMOZVPJID-KVSKUHBBSA-N 110.156 1.231 30 40 ADEB O=N/C=C1\C=CNC(C=NO)=C1 255993627 OZADLRMWWBZIJC-WOBDCENISA-N 165.152 1.098 30 40 ADEB C=C[C@H](O)C1CCCC1 5157962 ONUDNHNDLANEQQ-QMMMGPOBSA-N 126.199 1.724 30 40 ADEB C[C@@H](NO)/C(=N\O)c1cccs1 15919650 YRMIAEIJPCKYMA-ALZCSNLESA-N 186.236 1.294 30 40 ADEB C[C@@H](Cc1cccc(C#N)c1)C(=O)O 62711289 LBBQVMHQKGWIKE-QMMMGPOBSA-N 189.214 1.821 30 40 ADEB N#Cc1onc2cc(F)ccc12 95891352 FKTFISCMINHKBR-UHFFFAOYSA-N 162.123 1.839 30 40 ADEB N#CC[C@H]1CCc2ncccc2C1=O 96190849 HVCZPNXTLQZTDT-MRVPVSSYSA-N 186.214 1.740 30 40 ADEB NC(=S)N/N=C/[C@@H]1C[C@@H]2C=C[C@@H]1C2 100943616 ABOILEKHMIPKMN-HBPSJFHZSA-N 195.291 1.018 30 40 ADEB C=CCc1cccc(C(N)=O)c1 1249953291 ZUAIPZGCSFKQAM-UHFFFAOYSA-N 161.204 1.514 30 40 ADEB C#CC1(OC(=O)NC)CCCCC1 155449 UCNKPLQONVMUAP-UHFFFAOYSA-N 181.235 1.679 30 40 ADEB N#CC(F)(F)C(F)(F)F 1847433 MTLOQUGSPBVZEO-UHFFFAOYSA-N 145.030 1.708 30 40 ADEB C=CC[C@@]1(O)CCN(C)C[C@@H]1C 4689822 MPESFAHJDPBCSL-VHSXEESVSA-N 169.268 1.265 30 40 ADEB C=CON=C(C)C 5377858 NUIYECSHCWQSNQ-UHFFFAOYSA-N 99.133 1.542 30 40 ADEB Cc1ccc2c(c1)/C(=N/O)C(=O)N2 16121461 CLCPDOODLNLAPB-UHFFFAOYSA-N 176.175 1.125 30 40 ADEB CCCNC(C)(C)C#N 20177644 GBHLFBASZRNXIE-UHFFFAOYSA-N 126.203 1.288 30 40 ADEB CCCCn1nc(CC)c(C#N)c1N 87503523 YHLZFEHDYJXGAF-UHFFFAOYSA-N 192.266 1.699 30 40 ADEB O=C[C@H]1CCN(c2cccnc2)C1 95098391 WPMXFFVYRSILAV-VIFPVBQESA-N 176.219 1.107 30 40 ADEB FC1(F)CCC[C@H]2O[C@@H]21 100007834 OSKDANUBQCCDRI-UHNVWZDZSA-N 134.125 1.573 30 40 ADEB in-vitro C/C(Cc1ccccc1[N+](=O)[O-])=N\O 100090808 FJULMJKXIROWCT-JXMROGBWSA-N 194.190 1.987 30 40 ADEB C/C(=N/O)C1CC1 100231785 HTMLLPBZMWBCDN-XQRVVYSFSA-N 99.133 1.247 30 40 ADEB O=C1C=C[C@@H]2CC[C@@H]1C2 100760040 PLUPRDSFMNHWTH-NKWVEPMBSA-N 122.167 1.542 30 40 ADEB N#C[C@]1(Cl)C[C@H]2C[C@H]1[C@H]1O[C@H]21 104374678 MWHLSWVUCYUGOS-OZRXBMAMSA-N 169.611 1.295 30 40 ADEB CC[C@@H](C)C=NO 252440533 SEWWFHKIKWFJNV-RXMQYKEDSA-N 101.149 1.493 30 40 ADEB C=CCOc1ncnc2ncccc12 585651180 ATNFYXBOKVBKIV-UHFFFAOYSA-N 187.202 1.590 30 40 ADEB C[C@@]12CCC(=O)C=C1C=CC2=O 1723227 BJCAUHKYGUHRLI-SNVBAGLBSA-N 162.188 1.421 30 40 ADEB C[N+](C)(C)c1ccc(/C=N\O)cc1 12433176 PBEPDEDHXJMOBT-FLIBITNWSA-O 179.243 1.691 30 40 ADEB CC(C)(/C=N/O)/[N+]([O-])=C/c1ccco1 13110501 NUEMJZBLMOBGHA-SJUGDSPGSA-N 196.206 1.447 30 40 ADEB O/N=C\c1c[nH]c2ccccc12 18176280 BWEFEUTYNRSOKX-WDZFZDKYSA-N 160.176 1.976 30 40 ADEB C#CCNC(=O)c1cc(C)ccc1O 19836522 ISPUEHKYUUENHB-UHFFFAOYSA-N 189.214 1.064 30 40 ADEB CC(C)(C)OC(=O)CCC=O 75543623 SFFKUZPNDPDSSE-UHFFFAOYSA-N 158.197 1.307 30 40 ADEB C#CCn1c(C)cc(CC)c1C#N 78405312 LLSWHGNAGQPXTM-UHFFFAOYSA-N 172.231 1.864 30 40 ADEB N#C[C@H](CO)C1CCCC1 96526822 OWXYWKLGLYGLSH-MRVPVSSYSA-N 139.198 1.309 30 40 ADEB Cc1n[nH]c2c1/C(=N\N)CC(C)(C)C2 100671781 GZUGKUWLSNFCMR-GHXNOFRVSA-N 192.266 1.353 30 40 ADEB O/N=C1\CCC/C(=N\O)C1 104219388 LXJJNDRVGGYEFQ-KQQUZDAGSA-N 142.158 1.221 30 40 ADEB CCC[C@@H](N)B1OC(C)(C)C(C)(C)O1 196556812 XKWRBGBRCLABOY-MRVPVSSYSA-N 199.103 1.745 30 40 ADEB C=C[C@@H](O)Cc1ccccc1 1695936 UABPTAJNCGKQHF-SNVBAGLBSA-N 148.205 1.776 30 40 ADEB N#CCn1cc(Cl)ccc1=O 20031325 VWCXVJKOCJDMGO-UHFFFAOYSA-N 168.583 1.025 30 40 ADEB Cc1c(C#N)c(N)nc(Cl)c1C#N 20366540 KXEZBQTZEBDTNH-UHFFFAOYSA-N 192.609 1.369 30 40 ADEB COc1ccc(OC)c(C#CCO)c1 37470670 CJHFYEJQEHGHEY-UHFFFAOYSA-N 192.214 1.048 30 40 ADEB CC(C)(C)c1[nH]nc(N)c1C#N 38476032 CYCIDKHJBSFNAY-UHFFFAOYSA-N 164.212 1.161 30 40 ADEB C#CCN1CCc2ccccc21 41635684 KBTLWRHBSRAEFL-UHFFFAOYSA-N 157.216 1.682 30 40 ADEB N#C[C@H](N)C1CCCC1 50272455 WOPVVVYENHYREL-ZETCQYMHSA-N 124.187 1.027 30 40 ADEB in-vitro N#CCc1ccn(C(F)F)n1 72209448 BNUSFGITOMQQCO-UHFFFAOYSA-N 157.123 1.344 30 40 ADEB Cc1cc(OC2COC2)ccc1C#N 96526646 SVBQDMLKNORUOL-UHFFFAOYSA-N 189.214 1.644 30 40 ADEB CCOC(=O)[C@H](C#N)CCC(C)=O 1701783 ZZYYNRFVXZVLOY-QMMMGPOBSA-N 183.207 1.058 30 40 ADEB Cc1cc(C)nc(/N=C/N(C)C)n1 5212308 WUKGPGSOFVJVNR-UXBLZVDNSA-N 178.239 1.315 30 40 ADEB N#CC[C@H](O)COCc1ccccc1 34411890 JEGNUZIGCHAVNZ-NSHDSACASA-N 191.230 1.478 30 40 ADEB C[C@@H](S)CCC(=O)O 34500655 NEAFWRKPYYJETG-SCSAIBSYSA-N 134.200 1.170 30 40 ADEB in-vitro C#Cc1cncc(OC)c1 39049074 YZVXHJYUMFFDQQ-UHFFFAOYSA-N 133.150 1.072 30 40 ADEB C=CCCN[C@@H](CC(C)C)C(=O)O 70593087 XRNXJJCFVVIGFC-VIFPVBQESA-N 185.267 1.651 30 40 ADEB N#Cc1ccc2c(c1)CCC[C@H]2N 71790484 IGJCZZMPAPFDGB-LLVKDONJSA-N 172.231 1.894 30 40 ADEB in-vitro N#Cc1ccccc1/C=N\O 100468121 PBMACDJMJFWTQR-POHAHGRESA-N 146.149 1.366 30 40 ADEB CC1(C)[C@]2(C#N)CC[C@]1(C)[C@@H](O)[C@H]2O 103707924 QQUXIOXOVHYTLZ-URPMGSGRSA-N 195.262 1.058 30 40 ADEB N/C(=N/O)c1cc2ccccc2cn1 104394575 VQQDBFOOXQEMGN-UHFFFAOYSA-N 187.202 1.329 30 40 ADEB N#CCc1ccc(CC#N)o1 1448419 OVVDQSUOUIKNLZ-UHFFFAOYSA-N 146.149 1.412 30 40 ADEB CCC[C@]1(C(=O)OCC)OC1(C)C 2046224 USLCBYDILYNBPZ-SNVBAGLBSA-N 186.251 1.897 30 40 ADEB C/C=C/C=N/N=C(/N)c1ccccc1 5371621 IBZCDPJYLGTQQY-QLFLHOAISA-N 187.246 1.954 30 40 ADEB C=CC[C@H]1CCSC1=O 5371692 GTWQFGISZURKAQ-LURJTMIESA-N 142.223 1.842 30 40 ADEB CCCC/C(=N\OCC)C(N)=O 16922859 CJCBUPVGJQICQR-JXMROGBWSA-N 172.228 1.054 30 40 ADEB C=CCNC(=O)Cc1cccc(F)c1 19934864 FCGKOHOWMNCBQC-UHFFFAOYSA-N 193.221 1.670 30 40 ADEB C#Cc1cccc(NC)c1 20034385 BWBDNTYSWVIGAB-UHFFFAOYSA-N 131.178 1.710 30 40 ADEB in-vitro C=CC[C@@H]1CCCNC1=O 39629537 POUVZFTXVMKOFT-SSDOTTSWSA-N 139.198 1.089 30 40 ADEB C=C(C)COC[C@@H]1CCNC1 42772064 PQMHCSZULDXADT-SECBINFHSA-N 155.241 1.189 30 40 ADEB CC(C)n1ccc(CC#N)n1 68589980 RZPUZBJXKADSBX-UHFFFAOYSA-N 149.197 1.530 30 40 ADEB in-vitro C=C1CC[C@@H](C(=O)C(=O)OC)C1(C)C 72207103 FBNCZGXFTQCEFK-QMMMGPOBSA-N 196.246 1.721 30 40 ADEB CCCC1(CCC)O[C@@H]1C(=O)OC 84324169 UQPUSYOLVODNDQ-MRVPVSSYSA-N 186.251 1.897 30 40 ADEB CCC[C@]1(C)O[C@H]1C(=O)OCC 84324787 IQCBCFAJTOQKBE-CBAPKCEASA-N 172.224 1.507 30 40 ADEB C#Cc1ccc(OCC)nc1 95761545 BLRKWRRBEXLPSZ-UHFFFAOYSA-N 147.177 1.462 30 40 ADEB in-vitro O/N=C/c1c(O)cccc1Cl 104104310 GATJXNPYNIALRF-RUDMXATFSA-N 171.583 1.854 30 40 ADEB ON=Cc1ccco1 242687870 UYTMLDBQFLIQJA-UHFFFAOYSA-N 111.100 1.088 30 40 ADEB C/C(=N\O)c1cc[nH]c1 153021 PWYUEUHYVARBCL-VMPITWQZSA-N 124.143 1.213 30 40 ADEB C=C(C)COC(=O)C(=C)C 1608913 TVBLIEXOPWWREN-UHFFFAOYSA-N 140.182 1.682 30 40 ADEB C=CCC1(OC(C)=O)CCN(C)CC1 1716921 NLBGLCLFENAEEH-UHFFFAOYSA-N 197.278 1.590 30 40 ADEB O=C1CCCC(O)=C1Cl 4262620 ZJPMFCHLKVIZRG-UHFFFAOYSA-N 146.573 1.748 30 40 ADEB C=C/C=N/N=C(\N)c1ccccc1 5377176 CDUPNYBGYVABKG-XYOKQWHBSA-N 173.219 1.564 30 40 ADEB C#CCON=C(C)C 5377860 SBUIWEZPCJVZTM-UHFFFAOYSA-N 111.144 1.032 30 40 ADEB CCN/C(S)=N/N=C\c1ccco1 5548575 SRSVSAGXHKFOOZ-POHAHGRESA-N 197.263 1.509 30 40 ADEB CC(=N\O)/C(=N/O)c1ccc(O)cc1 18176446 VKQARVDMEPJTLO-QCOLZXCRSA-N 194.190 1.421 30 40 ADEB C[C@@H]1CCCCN1CC#N 19517644 ACOLJMMCKXMANR-MRVPVSSYSA-N 138.214 1.384 30 40 ADEB in-vitro N#CCc1ccncc1Cl 35569988 KOAXPBGCYGFNQA-UHFFFAOYSA-N 152.584 1.801 30 40 ADEB in-vitro CC(=O)c1cncc(C#N)c1 39051556 OIWARPXHQPSUPD-UHFFFAOYSA-N 146.149 1.156 30 40 ADEB N#Cc1cccc(OC(F)F)n1 47203191 OIEDVSBERKQKMB-UHFFFAOYSA-N 170.118 1.555 30 40 ADEB Cc1cc(C#N)c2n1CCC2 75537783 QTKUZPIKTVQNCP-UHFFFAOYSA-N 146.193 1.614 30 40 ADEB CCCn1ccc(CC#N)n1 238856619 WOOHILNPVYVIRK-UHFFFAOYSA-N 149.197 1.359 30 40 ADEB COC(=O)c1sc(CC#N)nc1C 307697356 LTFYWSZYGTWTJL-UHFFFAOYSA-N 196.231 1.304 30 40 ADEB C=C(C)C[C@]1(C)C(=O)CC[C@H]1O 1591045 RGXMRVWAYISLTG-SCZZXKLOSA-N 168.236 1.683 30 40 ADEB CCO/N=C/c1ccc2c(c1)CCO2 4286769 DMCZNSMZRTWQHA-XYOKQWHBSA-N 191.230 1.992 30 40 ADEB Cc1ccc(C#CC(=O)O)c(C)c1 41198802 CWIIXIXLYPTINP-UHFFFAOYSA-N 174.199 1.740 30 40 ADEB Cc1cc(C#N)cc(C(=O)O)c1N 71244725 FYPIIMYXBCWBPQ-UHFFFAOYSA-N 176.175 1.147 30 40 ADEB in-vitro C=C1CC[C@@H](C(=O)C(=O)O)C1(C)C 72207105 SUFXTKUCVGESJA-ZETCQYMHSA-N 182.219 1.633 30 40 ADEB CO[C@](C)(C#N)C1CC1 85090960 ALGXPWPMFNEQAJ-SSDOTTSWSA-N 125.171 1.325 30 40 ADEB in-vitro C=C1C[C@@H]2NC(=O)[C@H]3[C@H]1C=CC=C[C@@H]23 104281075 WWFCRZNFQFJGGI-NAKRPEOUSA-N 187.242 1.419 30 40 ADEB Cc1cnc(C#N)c(Cl)n1 1605887 SMGGFRMRMZFJEV-UHFFFAOYSA-N 153.572 1.310 30 40 ADEB in-vitro CCC1(CC)C(C#N)(C#N)C1(C#N)C#N 1638515 XPUKEJGMXIXRCF-UHFFFAOYSA-N 198.229 1.874 30 40 ADEB c1ccc2c(c1)[C@@H]1O[C@H]2[C@H]2O[C@@H]12 4530539 GHPWZPHGHQJKDD-YNFQOJQRSA-N 160.172 1.580 30 40 ADEB C=C[C@H]1CCCCC1=O 5496344 KXCOFXJKQMWSIO-ZETCQYMHSA-N 124.183 1.932 30 40 ADEB C#CCNC(=O)c1c(C)oc(C)c1C 12908652 VZHYBNFZUAZVPR-UHFFFAOYSA-N 191.230 1.568 30 40 ADEB COc1ccc([C@H](C#N)N(C)C)cc1 19934340 VJYSDMGMWKNVFC-NSHDSACASA-N 190.246 1.821 30 40 ADEB CC(C)C(C#N)C#N 71255824 UFYGUTCPFMPGMP-UHFFFAOYSA-N 108.144 1.306 30 40 ADEB C=CC[C@H](O)C=C(C)C 83259549 HQBPNXLPHSBKRK-QMMMGPOBSA-N 126.199 1.890 30 40 ADEB OCCCC#Cc1ccc(F)cc1 95632496 WVLAMIIPUUZWJF-UHFFFAOYSA-N 178.206 1.950 30 40 ADEB CC(C)OCC[C@@H]1CO1 96300562 CWCFIXBZINCIKC-SSDOTTSWSA-N 130.187 1.200 30 40 ADEB in-vitro CN(C)/C=N/C(=S)c1ccccc1 100010717 YGFQVWXZMGZRJC-DHZHZOJOSA-N 192.287 1.952 30 40 ADEB O=C1C=C2C[C@@H](C(=O)O)C[C@@H]2CC1 217913937 FEPHTIKSFNUEPC-XPUUQOCRSA-N 180.203 1.387 30 40 ADEB CC(C)CO[C@@H](C)[C@@H]1CO1 256055249 ZWMUYICEMDISKH-YUMQZZPRSA-N 144.214 1.446 30 40 ADEB O=C(NO)c1ccc(Cl)cc1O 162979 YNWLFKLVCQDVSL-UHFFFAOYSA-N 187.582 1.165 30 40 ADEB in-vitro N#Cc1cccc(F)c1C=O 14989442 HNOBFDBEJGASHB-UHFFFAOYSA-N 149.124 1.510 30 40 ADEB CCC(=O)[C@H](C)S 32167694 TWOGJUHCCNLYPC-BYPYZUCNSA-N 118.201 1.284 30 40 ADEB endogenous,in-man C=CCc1cccc(C(=O)OC)c1N 39083689 SYEBUTMQOLXXRU-UHFFFAOYSA-N 191.230 1.784 30 40 ADEB CC(C)(C)n1nnnc1SCC#N 39998293 ANCTYBMQQFTPPC-UHFFFAOYSA-N 197.267 1.044 30 40 ADEB C=CCN(CC=C)C[C@H]1CO1 45919708 ZDFQOUXHSGUXQZ-VIFPVBQESA-N 153.225 1.059 30 40 ADEB CC(C)[C@H](O)C(C)(C)C=O 71256925 OZMMQWRIAMEIJS-ZETCQYMHSA-N 144.214 1.228 30 40 ADEB C#C[C@H](O)c1ccccc1F 83052907 AIPPGCVODJSPHM-VIFPVBQESA-N 150.152 1.492 30 40 ADEB Cc1nc2c(C#N)cccc2[nH]1 83269043 XOMYGZVLPPCZMM-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB in-vitro CC(=O)/C=C(\C)N(C)C 100217694 VWAWSSXDECSJEB-AATRIKPKSA-N 127.187 1.041 30 40 ADEB CC1(C)[C@@H]2CC[C@]1(C)[C@H](O)/C2=N\O 100836556 AEBYCLKAXBADIB-QUMNBOHUSA-N 183.251 1.634 30 40 ADEB CC[C@@H](C)CC=O 2018637 YJWJGLQYQJGEEP-ZCFIWIBFSA-N 100.161 1.622 30 40 ADEB in-vitro Cc1cccc2c(=O)c(C#N)c[nH]c12 19507226 MRVAPQVMJIMWNH-UHFFFAOYSA-N 184.198 1.708 30 40 ADEB CCc1cc(C)[nH]c1C#N 78405228 FOTSCNGJOFFYLF-UHFFFAOYSA-N 134.182 1.757 30 40 ADEB C[C@@H]1CC[C@H](C#N)O1 88142962 UEAOJAJQUMKISH-PHDIDXHHSA-N 111.144 1.077 30 40 ADEB N#Cc1cc(C#N)c(C#N)[cH-]1 100714107 MZMUBMWLZBBNHP-UHFFFAOYSA-N 140.125 1.021 30 40 ADEB CC1=NOC(=O)/C1=C/c1cccn1C 103701917 TZJIUKXORVNVRB-RMKNXTFCSA-N 190.202 1.341 30 40 ADEB C=C(C)C#CC[C@H](C)O 6020348 ISBXAXQCXXKEHA-QMMMGPOBSA-N 124.183 1.337 30 40 ADEB C=C1COC(=O)c2ccccc21 32168039 AQOSSEMWSIJDOT-UHFFFAOYSA-N 160.172 1.870 30 40 ADEB C[C@@H](C#N)C1CC1 37245443 XIXPBVLOLRFPNE-YFKPBYRVSA-N 95.145 1.556 30 40 ADEB CS(=O)(=O)c1ccc(F)cc1C#N 80344515 VEHWTBKKGIZKET-UHFFFAOYSA-N 199.206 1.101 30 40 ADEB in-vitro Cc1nc(Cl)cc(C#N)n1 98091045 QKZFSEQCFIUHFN-UHFFFAOYSA-N 153.572 1.310 30 40 ADEB in-vitro N#C[C@H]1CC(Cc2ccccc2)=NO1 217838577 FULPOJKCZJPTDY-LLVKDONJSA-N 186.214 1.898 30 40 ADEB Cc1c(N)cccc1C#N 1724139 BSMSSOYMWIEQKH-UHFFFAOYSA-N 132.166 1.449 30 40 ADEB in-vitro Cc1ccc(C[C@H](S)C(=O)O)cc1 5547581 IVTSDKMTFMCECM-VIFPVBQESA-N 196.271 1.921 30 40 ADEB CC(/C=N/N(C)c1ccccc1)=N\N 6373570 FEIRVIBUDNXBRC-QHKWOANTSA-N 190.250 1.443 30 40 ADEB Cc1ccc([C@@H](C#N)C=O)cc1 22126371 JIAZTYNIDOHVSK-JTQLQIEISA-N 159.188 1.801 30 40 ADEB CC(C)(C)N1C[C@@H]2CC[C@H](C1)C2=NO 32628291 HHZMWBABTWDQKD-DTORHVGOSA-N 196.294 1.957 30 40 ADEB C[C@@H]1CCCN(C(C)(C)C=O)C1 36138768 HPZZRULOVHYQLV-SECBINFHSA-N 169.268 1.696 30 40 ADEB Cc1cccc(CC#N)n1 39193894 UEBREBAKASRNDA-UHFFFAOYSA-N 132.166 1.456 30 40 ADEB in-vitro COc1ccc(C#N)cc1CC#N 44368441 KOLUKAKSAWQECE-UHFFFAOYSA-N 172.187 1.633 30 40 ADEB CC1(C)CC[C@@H]2O[C@@H]2C1 70654345 WXICLKYYGYQIGX-NKWVEPMBSA-N 126.199 1.964 30 40 ADEB in-vitro CC(C)c1coc(N)c1C#N 76206484 GYPDDIRDPMBOCV-UHFFFAOYSA-N 150.181 1.857 30 40 ADEB C/C(O)=N/c1nc(C(F)(F)F)n[nH]1 82274783 WYFUYNXRNQXIMO-UHFFFAOYSA-N 194.116 1.431 30 40 ADEB CCN(CC)CC#CC1(O)CCCC1 85409906 UWVAOJOIDXUXHS-UHFFFAOYSA-N 195.306 1.637 30 40 ADEB Cc1ccc(C(=O)NC[C@H]2CO2)s1 95096971 RTSCEOJEMFYUCP-ZETCQYMHSA-N 197.259 1.185 30 40 ADEB Cc1ccc(F)cc1C#C[C@@H](C)O 95632401 OQESJMNJUFOMNW-SECBINFHSA-N 178.206 1.866 30 40 ADEB C[C@]12CN[C@]3(C#N)C[C@@H]1CC[C@@]23C 100175380 VTWMQWOGTQTYKI-NAKRPEOUSA-N 176.263 1.678 30 40 ADEB CCCn1c(C#N)cc(N)c1OCC 225873416 RWJJUMXOJKIHMD-UHFFFAOYSA-N 193.250 1.751 30 40 ADEB CC#CCOc1ncc(Cl)cn1 585650801 FNOXLEPOXOOQLR-UHFFFAOYSA-N 182.610 1.532 30 40 ADEB O=C1C=C(N2CCCC2)CC1 1708625 LDMCLZNXRXIYEY-UHFFFAOYSA-N 151.209 1.329 30 40 ADEB CC1=C[C@H](S)N=C(S)N1 5497113 VVKINXJAOJCUFA-BYPYZUCNSA-N 160.267 1.035 30 40 ADEB COc1ccc(/C(C)=N\O)cc1 12410519 XXOHMWCSTKXDLH-YFHOEESVSA-N 165.192 1.893 30 40 ADEB C=CC[C@H](N)C(=O)OC(C)(C)C 34179624 FFDXLHHMGNXXAG-ZETCQYMHSA-N 171.240 1.232 30 40 ADEB SCCNCc1ccco1 4775675 DEJVFXKQHDNVER-UHFFFAOYSA-N 157.238 1.299 30 40 ADEB in-vitro CN1CC/C(=N\O)[C@@H]2CCCC[C@@H]21 6658027 VLFXIXTWZUYHAF-YZKIGLJMSA-N 182.267 1.711 30 40 ADEB N#Cc1ccc(/N=N/NCCO)cc1 18059744 LXCXUTBQEZVKBO-UHFFFAOYSA-N 190.206 1.139 30 40 ADEB Cc1ccc(C#CCO)cc1C 37470711 AMLGLWDGIFAPEX-UHFFFAOYSA-N 160.216 1.647 30 40 ADEB C=CCCCOC1CCNCC1 42775930 YDJMXVWIDXZGMG-UHFFFAOYSA-N 169.268 1.721 30 40 ADEB in-vitro COC(=O)C#Cc1ccc(F)cc1F 70835467 RYJSKWHIMZFCIK-UHFFFAOYSA-N 196.152 1.489 30 40 ADEB Cc1nn(CC(C)C)c(N)c1C#N 87503424 OKBWPHIISVUKRD-UHFFFAOYSA-N 178.239 1.301 30 40 ADEB N#C[C@@H]1CNCC12CCCCC2 306900719 MIXBIBOLRNGTCH-SECBINFHSA-N 164.252 1.680 30 40 ADEB C/C(=N\NC(N)=S)c1ccc(C)o1 60117 OVSXILBRPUDHIY-UXBLZVDNSA-N 197.263 1.145 30 40 ADEB CC(C)(O)C#C[C@H](O)c1ccco1 4343230 MQYBPPSWTPVSMR-QMMMGPOBSA-N 180.203 1.087 30 40 ADEB CSC(=N\O)/C(=N\O)SC 17748924 RIVVKXGSPZGDFF-CIIODKQPSA-N 180.254 1.288 30 40 ADEB COCC(=O)[C@@H](C#N)c1ccccc1 36631431 VGZSZUVRQQDYIQ-JTQLQIEISA-N 189.214 1.509 30 40 ADEB N#C[C@@H]1CCCC[C@@H]1N 52899547 RVGOKHBYNZPVGI-BQBZGAKWSA-N 124.187 1.027 30 40 ADEB N#Cc1nccnc1N1CCCCC1 54379122 RXMQRNCMOIWRCL-UHFFFAOYSA-N 188.234 1.339 30 40 ADEB CCN(CC=O)C(=O)OC(C)(C)C 57340721 FUPPSSYQZOOVBZ-UHFFFAOYSA-N 187.239 1.442 30 40 ADEB in-vitro CC(=O)C#CC(F)(F)F 113871867 YCPLIHZDEYRSKS-UHFFFAOYSA-N 136.072 1.141 30 40 ADEB CCC1(CC)OC[C@H](C=O)O1 21983315 MQSCFVGTYTZEMA-ZETCQYMHSA-N 158.197 1.117 30 40 ADEB CCCCN(C)C(=O)CS 34551958 RPOMONBTNYBHHR-UHFFFAOYSA-N 161.270 1.175 30 40 ADEB in-vitro CC[C@@H](C#N)N1CCCC1 37355445 GIZMBLLDGLCEQX-QMMMGPOBSA-N 138.214 1.384 30 40 ADEB O=NN1CCO/C1=N/C1CCCCC1 104216451 FIDZRSIGKNGNLA-MDZDMXLPSA-N 197.238 1.689 30 40 ADEB CCOCC1(C#N)CC(C)C1 218745528 CZLVSMJWNYNLHK-UHFFFAOYSA-N 153.225 1.963 30 40 ADEB C#Cc1cnn([C@H](C)CC)c1 585142885 LIQDFCSJOZTANH-MRVPVSSYSA-N 148.209 1.835 30 40 ADEB N#Cc1c(N)c(F)c(C#N)c(F)c1F 163696 JJQQOCSLHWPLLT-UHFFFAOYSA-N 197.119 1.429 30 40 ADEB CCCC#CC[C@H](O)CC 2390331 UWQZATMGBARJPE-SECBINFHSA-N 140.226 1.951 30 40 ADEB in-vitro C[C@H]1C(=O)C[C@H](C(C)(C)O)C[C@H]1C#N 14983547 ACABOMRDXIOHJT-HRDYMLBCSA-N 195.262 1.512 30 40 ADEB N#Cc1cccc([C@H]2CO2)c1 39192753 CIERCXRPGAPJGE-SECBINFHSA-N 145.161 1.630 30 40 ADEB in-vitro CC(=O)OC1=C(C)C(=O)CC1 55168570 DUIRHXRIXGWVJU-UHFFFAOYSA-N 154.165 1.186 30 40 ADEB C#C[C@H](N)c1cccc([N+](=O)[O-])c1 85399466 IZEGKRABDHJJBI-VIFPVBQESA-N 176.175 1.228 30 40 ADEB N#CCc1c[nH]c2ccc(C(N)=O)cc12 95401407 HALGDMBNYACRDO-UHFFFAOYSA-N 199.213 1.333 30 40 ADEB ON=Cc1ccc(/C=N/O)cc1 1530272502 UFJKQCPYFKAUEO-IIWBTEQSSA-N 164.164 1.303 30 40 ADEB C=C(C)CC1(O)CCN(CC)CC1 335495 OQBCHODYYJHQEC-UHFFFAOYSA-N 183.295 1.799 30 40 ADEB Nc1nonc1NN=C1CCCCC1 499976 VFYWLVNRQKDHHQ-UHFFFAOYSA-N 195.226 1.384 30 40 ADEB C#CCSc1ccc([N+](=O)[O-])cn1 12336425 NKFUQQMUNDFNHX-UHFFFAOYSA-N 194.215 1.715 30 40 ADEB Cc1noc(C)c1CC#N 19752702 UMCQYZGFGHGVTG-UHFFFAOYSA-N 136.154 1.358 30 40 ADEB in-vitro CN(C)[C@@H](C#N)c1cccn1C 20218521 JVCIARZKPVHKKX-VIFPVBQESA-N 163.224 1.151 30 40 ADEB C#Cc1ccc(OC)c(F)c1 33953208 PCQZNIONNPEWAZ-UHFFFAOYSA-N 150.152 1.816 30 40 ADEB in-vitro CC[C@@H](CO)Nc1ccc(C#N)cn1 35118658 QZAZKGUMAAWNHG-VIFPVBQESA-N 191.234 1.136 30 40 ADEB N#Cc1cccc(OC2CCC2)n1 81621768 PDZKSTFLIKFGJJ-UHFFFAOYSA-N 174.203 1.885 30 40 ADEB N#CCCC1C(=O)CCCC1=O 100243304 LQVPJLFILJGCEX-UHFFFAOYSA-N 165.192 1.228 30 40 ADEB CCCC1=NO[C@H](C#N)C1 196618564 MPESYEXRHUVKHQ-ZETCQYMHSA-N 138.170 1.455 30 40 ADEB C=C1[C@H](C#N)[C@@]2(C)C=C[C@@]1(C)O2 211719778 FYJRJVWOCIFLGC-IVZWLZJFSA-N 161.204 1.800 30 40 ADEB N#Cc1cn(-c2ccc(F)cc2)cn1 217745937 KFKHLQRQOLPFIU-UHFFFAOYSA-N 187.177 1.883 30 40 ADEB C=C(C)CCC(=O)N(C)OC 228939665 MPAAAPDLLVVTLJ-UHFFFAOYSA-N 157.213 1.363 30 40 ADEB C#Cc1cnn(C2CC2)c1 1774020840 WBZUSZDYCTVQCA-UHFFFAOYSA-N 132.166 1.199 30 40 ADEB CC#CCC#CC 2579239 CQHCAIMBXUVPQM-UHFFFAOYSA-N 92.141 1.423 30 40 ADEB CC(=O)Oc1sc(N)c(C#N)c1C 4664048 HHWYYATYGRXGLH-UHFFFAOYSA-N 196.231 1.436 30 40 ADEB O=C1C=CC(=O)[C@@H]2[C@H]3C=C[C@H](CC3)[C@@H]12 12416836 RVYRSLQPTCIBMM-VVJJBPBLSA-N 188.226 1.523 30 40 ADEB N#Cc1ccc2cc(CO)[nH]c2c1 34091271 ICEFKSYRAATNAU-UHFFFAOYSA-N 172.187 1.532 30 40 ADEB C=CC[C@@H]1CCCCN1 34596177 ILOLJAYGPOJDHT-MRVPVSSYSA-N 125.215 1.705 30 40 ADEB C=C(Br)CCN 35028020 VYIAHFOPHXLZRE-UHFFFAOYSA-N 150.019 1.244 30 40 ADEB CCOC(=O)[C@@H]1O[C@]1(C)C(C)(C)C 84324412 ILXOSJGNGUMRTP-XVKPBYJWSA-N 186.251 1.753 30 40 ADEB Cc1cc(C#N)ncc1Cl 95751552 AAAYSHKSTYRPGY-UHFFFAOYSA-N 152.584 1.915 30 40 ADEB CSc1nsc(NN)c1C#N 1012107 VQDNWMDSJXFFHF-UHFFFAOYSA-N 186.265 1.022 30 40 ADEB C=CC#C[C@]1(O)C[C@@H](C)N(C)C[C@H]1C 4693668 HERPIZXRZSGXDN-UTUOFQBUSA-N 193.290 1.267 30 40 ADEB COc1ccc(C(=O)C/C=N/O)cc1 6490625 FAXFBDZYCOLREL-YRNVUSSQSA-N 193.202 1.728 30 40 ADEB C=CCN(CC=C)c1ccc(N)cn1 11568732 PIRWMPSMZGWEKP-UHFFFAOYSA-N 189.262 1.842 30 40 ADEB CCOC1CCC(C=O)CC1 39062884 WZPQILSKYKEZHB-UHFFFAOYSA-N 156.225 1.781 30 40 ADEB in-vitro N#C[C@@H]1CC2(CCCCC2)CN1 39424908 ZQKGZAACKDXKDZ-VIFPVBQESA-N 164.252 1.822 30 40 ADEB Cc1ccc([S@](=O)CC#N)c(C)c1 82788263 GTRPXEZNRVWNPA-ZDUSSCGKSA-N 193.271 1.935 30 40 ADEB O=C(/C=C/O)c1ccccc1 100471834 KZHCVYMQWVJNEY-VOTSOKGWSA-N 148.161 1.941 30 40 ADEB C[C@@H](CS)CCS 4706516 JMCFBCWREVSFFF-RXMQYKEDSA-N 136.285 1.872 30 40 ADEB CCCn1ncc(/C=N/O)c1C 13109253 YEZAFKAJKMZCIF-UXBLZVDNSA-N 167.212 1.410 30 40 ADEB CN(C[C@@H]1CO1)C1CCCCC1 22218636 XZDMWOSRQFJCLV-SNVBAGLBSA-N 169.268 1.650 30 40 ADEB CCCC(=O)C(C)(C)C=O 34127775 HQVGJDICFYFLKI-UHFFFAOYSA-N 142.198 1.581 30 40 ADEB CCOc1ccc(O)c(C#N)c1 45929874 PXTNHSJHFFQQCR-UHFFFAOYSA-N 163.176 1.663 30 40 ADEB CC(C)N1CCCC[C@H]1C=O 54237283 IOLCGPFAIYYFBP-VIFPVBQESA-N 155.241 1.448 30 40 ADEB CCN(C)c1cc(C)c(C#N)cn1 72223228 RTOIZIFPPKBHQM-UHFFFAOYSA-N 175.235 1.718 30 40 ADEB C#CNC(=O)OC(C)(C)C 95917752 GUYPPHBMERDPFW-UHFFFAOYSA-N 141.170 1.102 30 40 ADEB N#CCC(=O)C(F)(F)C(F)(F)F 110350003 IJODBPCRGUDNAW-UHFFFAOYSA-N 187.067 1.667 30 40 ADEB COC=NC(=O)c1ccccc1O 257362218 PZHHJDXZNQZUSW-UHFFFAOYSA-N 179.175 1.207 30 40 ADEB C[S+]=C1C=C/C(=C/N(C)C)S1 409415827 OIOAIPNNWLOYSN-SREVYHEPSA-N 186.325 1.535 30 40 ADEB C[S+](C)c1ccccc1 5007449 GMEXDATVSHAMEP-UHFFFAOYSA-N 139.243 1.923 30 40 ADEB N#Cc1cnc2ccc(F)cc2c1N 32500780 DCZHVUMPLIHFPX-UHFFFAOYSA-N 187.177 1.828 30 40 ADEB N#Cc1ncccc1N1CCCC1 38583229 KVMNZLVBEVXLOM-UHFFFAOYSA-N 173.219 1.553 30 40 ADEB CN(C)/C=C/c1cnccc1C#N 39140314 WSEAAEIFRDYXSA-GQCTYLIASA-N 173.219 1.486 30 40 ADEB O/N=C/c1ccc(F)s1 67802951 HWVLMSQPSVDBKY-XVNBXDOJSA-N 145.158 1.695 30 40 ADEB C=CCOC(=O)[C@H]1C[C@@H]2O[C@H]2C[C@@H]1C 100055588 SZOBRFMKKNAYTL-XKNYDFJKSA-N 196.246 1.529 30 40 ADEB CCC[C@](C)(O)/C(C)=N/O 104200778 RWRUCOMSHXVBJK-DGUDBNDOSA-N 145.202 1.388 30 40 ADEB C[C@@]12CC[C@@H]3C[C@]1(C=O)OC[C@]32C 242688165 VIQWTQVVITVEMK-CHWFTXMASA-N 180.247 1.781 30 40 ADEB C[C@H](Oc1ccc(F)cc1)[C@H]1CO1 256053993 UNCMTEICCRIQIK-OIBJUYFYSA-N 182.194 1.992 30 40 ADEB N#Cc1ccc(NC(N)=O)cc1 10021442 YLFRZTMXDWOXIO-UHFFFAOYSA-N 161.164 1.049 30 40 ADEB in-vitro C=CCSc1nnc(N)s1 17173788 KKGCJNIVVSSVRG-UHFFFAOYSA-N 173.266 1.398 30 40 ADEB in-vitro N#C[C@H]1CCCS1 34153580 WCHCAJNRBFUGJM-RXMQYKEDSA-N 113.185 1.406 30 40 ADEB in-vitro C[C@H]1CCC[C@@H]1C=O 39243553 VPIXRTSTGGIYQW-NKWVEPMBSA-N 112.172 1.622 30 40 ADEB N#Cc1ccccc1[C@@H]1CCNC1 44135391 RERCWRSBTQQTGT-SNVBAGLBSA-N 172.231 1.635 30 40 ADEB COC(=O)C#Cc1cc(F)ccc1C 70835533 RGNRRSDRNZHOHA-UHFFFAOYSA-N 192.189 1.659 30 40 ADEB CC(C)CCn1cc(C#N)cn1 96526509 MEDHNFPWZOGCPP-UHFFFAOYSA-N 163.224 1.801 30 40 ADEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=N\O 100440666 YRNPDSREMSMKIY-PQNQSFNUSA-N 181.235 1.842 30 40 ADEB O=C(Cc1ccccc1)C[N+](=O)[O-] 100498810 OKYACOSASPGZBU-UHFFFAOYSA-N 179.175 1.075 30 40 ADEB in-vitro C/C(=N/O)C(=O)c1cccc(F)c1 104095721 SDSXKVZLGFKRJO-WDZFZDKYSA-N 181.166 1.859 30 40 ADEB N#CC1(c2ccccc2N)CC1 141857758 LEXBYUPHVYRQDC-UHFFFAOYSA-N 158.204 1.824 30 40 ADEB C=CCB(O)OC(C)(C)C(C)(C)O 199177968 WEHQXFOBTNLQBK-UHFFFAOYSA-N 186.060 1.219 30 40 ADEB C=C1CCCN(c2nccc(C)n2)C1 618254147 HLRYOWAFWUMPFO-UHFFFAOYSA-N 189.262 1.941 30 40 ADEB CC#CS(=O)(=O)c1ccccc1 1673901 LYYXDHMLCDVGGI-UHFFFAOYSA-N 180.228 1.441 30 40 ADEB C[C@@H](C#N)Cn1cccn1 4290999 YABQNVUEYPPHEH-ZETCQYMHSA-N 135.170 1.043 30 40 ADEB N#Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-] 4566572 BUDYMWWQYLMHBU-UHFFFAOYSA-N 193.118 1.375 30 40 ADEB C1C[C@@H]2C[C@H]1C[C@@H]2[C@@H]1CO1 4974334 GDYRNMFUHVPPEX-KZVJFYERSA-N 138.210 1.821 30 40 ADEB CC(=O)c1cc(C#N)ccc1N 39071019 NWFYRBPLXDMNRN-UHFFFAOYSA-N 160.176 1.343 30 40 ADEB in-vitro C/C(=N\O)[C@H]1C[C@@H](C(=O)O)C1(C)C 95884083 YOIRZJVLRCWQHH-IZZCNMGISA-N 185.223 1.583 30 40 ADEB CC#CC1CCNCC1 96509829 PASLRLKNAAXZEM-UHFFFAOYSA-N 123.199 1.009 30 40 ADEB N#Cc1nccc2ccncc12 238570649 YGKHIGKGYSCGPO-UHFFFAOYSA-N 155.160 1.501 30 40 ADEB C=C1CCCN(C[C@@H]2CCOC2)C1 575616625 UIDPGPIAJYLOOJ-NSHDSACASA-N 181.279 1.675 30 40 ADEB CC#CCOc1ccc(C)nn1 585651719 PKLQTWAJWJBUTM-UHFFFAOYSA-N 162.192 1.187 30 40 ADEB CN(C)c1ccc(/C=[N+](/C)[O-])cc1 1558582 ABKOTZUEXDIEIB-WQLSENKSSA-N 178.235 1.312 30 40 ADEB FC(F)(F)C1(C(F)(F)F)CO1 16082629 NYZSKEULTVZUAW-UHFFFAOYSA-N 180.047 1.880 30 40 ADEB in-vitro Cn1nc(C2CCCC2)c(C#N)c1N 39954881 ZATPDPONLXJIHL-UHFFFAOYSA-N 190.250 1.532 30 40 ADEB N#CCC(=O)c1nccs1 40448172 MNZIAUBXQIDFJH-UHFFFAOYSA-N 152.178 1.239 30 40 ADEB in-vitro C=C(CN)c1nc2ccccc2[nH]1 43830112 JGMPQFICHFUWSK-UHFFFAOYSA-N 173.219 1.535 30 40 ADEB C#CCNc1ccc([N+](=O)[O-])cn1 50522529 BCFPIPOLRAFFNZ-UHFFFAOYSA-N 177.163 1.035 30 40 ADEB C[C@](N)(C#N)c1cccs1 58517626 YNBYLDOFAQEULY-ZETCQYMHSA-N 152.222 1.446 30 40 ADEB Cc1cc(N(C)C)ccc1C#N 68592356 AXADDPXGCNTXLC-UHFFFAOYSA-N 160.220 1.933 30 40 ADEB in-vitro Cc1cc(CC#N)c(C)n1C 82587515 MLEYEWLQIRTESW-UHFFFAOYSA-N 148.209 1.708 30 40 ADEB O=CC[C@H]1CCCCC12OCCO2 96300457 WTZKMSMIJHDHIV-SECBINFHSA-N 184.235 1.509 30 40 ADEB in-vitro CCC(C)=NNc1nc(C)cc(O)n1 257346658 YMQFMTLSLUSZMM-UHFFFAOYSA-N 194.238 1.688 30 40 ADEB N#Cc1ccc[n+](Cc2ccccc2)c1 1585458 GLTIROWHVNKHBW-UHFFFAOYSA-N 195.245 1.894 30 40 ADEB C#CCn1ccc(C(F)(F)F)n1 2556148 OEYLEMYQSLILPI-UHFFFAOYSA-N 174.125 1.535 30 40 ADEB C=CC[C@H](O)C(C)C 2563381 JKGMJZOZIJHPOH-ZETCQYMHSA-N 114.188 1.579 30 40 ADEB OCC#Cc1cc(F)ccc1F 22203425 DJRIUKQHUBKYCT-UHFFFAOYSA-N 168.142 1.309 30 40 ADEB CN(CC#N)c1ccc(F)cc1 48336627 OZQOIAWXCGMYQZ-UHFFFAOYSA-N 164.183 1.785 30 40 ADEB C=CCNC[C@@H]1C[C@@H]1C 72226134 WVBYPWRKCOXADB-YUMQZZPRSA-N 125.215 1.418 30 40 ADEB COC(=O)[C@@H](C)[C@H](C)S 86294500 FVYZIVHUXNAJAL-WHFBIAKZSA-N 148.227 1.114 30 40 ADEB CCC/C(CCC(=O)O)=N/O 148235829 YDVGDJJCKDNXHZ-VURMDHGXSA-N 159.185 1.482 30 40 ADEB N#C[C@H](N)c1cc2cnccc2o1 218704470 YLNOHNAHVWJBDD-ZETCQYMHSA-N 173.175 1.351 30 40 ADEB C=CCc1cccc(O)c1O 525547 PARWTEYYJSDGQM-UHFFFAOYSA-N 150.177 1.826 30 40 ADEB biogenic CCOC(=O)c1ncccc1C#N 12336450 IJGOGRHKQNKOIV-UHFFFAOYSA-N 176.175 1.130 30 40 ADEB C[C@H](Oc1ccccc1C#N)C(=O)O 12879516 YLFLLMBBLIDQNI-ZETCQYMHSA-N 191.186 1.410 30 40 ADEB in-vitro CC(=O)[C@@H](O)[C@@H]1[C@@H](CC#N)C1(C)C 13687613 LQAIHLLZVVNIMP-HRDYMLBCSA-N 181.235 1.122 30 40 ADEB Cc1nc(/C=N/O)c2ccccn12 20282897 KSZYIVQTUFQZEG-UXBLZVDNSA-N 175.191 1.451 30 40 ADEB in-vitro N#C[C@@H](N)c1ccc(F)cc1F 21948861 FKLPIKQXWNNKSV-MRVPVSSYSA-N 168.146 1.488 30 40 ADEB in-vitro C=CC[C@H](C(=O)O)C(C)C 33835884 ALEBWLNVINEYCZ-ZETCQYMHSA-N 142.198 1.919 30 40 ADEB C=CCOC(=O)[C@@H](N)[C@H](C)CC 34326244 UWOMPLIRJRVJDT-SFYZADRCSA-N 171.240 1.089 30 40 ADEB Cc1cc(C(=O)NCC#N)ccc1F 63056420 XVUPVFMYJWKTQQ-UHFFFAOYSA-N 192.193 1.388 30 40 ADEB N#Cc1ccc(Cl)o1 75522757 ZQXMLPGTNIYTRW-UHFFFAOYSA-N 127.530 1.805 30 40 ADEB in-vitro C[n+]1cc(C#N)c2ccccc2c1 96191849 LAUUIKITJRCYRH-UHFFFAOYSA-N 169.207 1.536 30 40 ADEB Cc1ccc(C(=O)C(C#N)C#N)cc1 100359409 BFGUXCOLDRHVOR-UHFFFAOYSA-N 184.198 1.841 30 40 ADEB O/N=C1/CCC[C@H]1N1CCCC1 100964910 UBZPZSFIGLWBCV-URLRMUCDSA-N 168.240 1.465 30 40 ADEB C[C@@H](OCC1CC1)[C@H]1CO1 256052441 NIWUUJNEZNOKIU-HTRCEHHLSA-N 142.198 1.200 30 40 ADEB N#CCOc1ccc(C(=O)O)cc1 3426869 LSUOCGNVVCKCSP-UHFFFAOYSA-N 177.159 1.287 30 40 ADEB O[C@H]1CCC[C@H]2O[C@H]2CC1 5029908 SVRHYAOVRQFLJU-RNJXMRFFSA-N 142.198 1.079 30 40 ADEB C#CCNc1ccc(OC)cc1 5125464 ZUDJGFVRXCMXKK-UHFFFAOYSA-N 161.204 1.740 30 40 ADEB C=CCN1C(=O)C2=C(CCCC2)[C@H]1O 9668559 NHDLLYJZMHMDEL-SNVBAGLBSA-N 193.246 1.204 30 40 ADEB N#CCCn1nccc1C1CC1 12394918 UHWYNVYBMLLOKR-UHFFFAOYSA-N 161.208 1.674 30 40 ADEB CC#CC#C/C=C1\C=CC(=O)O1 12417394 YOTOGBLIOFSWLS-RMKNXTFCSA-N 158.156 1.010 30 40 ADEB C=CCNC(=O)N[C@@H](C)CC 13745899 WELISMSIRFFALP-ZETCQYMHSA-N 156.229 1.270 30 40 ADEB N#CC[C@H](C#N)N1CCCCC1 31717259 FPZRTFKQCXYLMG-SECBINFHSA-N 163.224 1.278 30 40 ADEB CCOC(=O)[C@@H](S)CC 39416100 PVWKSDFVGFGMKY-YFKPBYRVSA-N 148.227 1.258 30 40 ADEB in-vitro CCO[P@](C)(=O)CC[C@H](N)C#N 40456562 YVCPVGCJBLPBPU-MADCSZMMSA-N 190.183 1.172 30 40 ADEB C=C[C@@H]1CC(C)(C)C(=O)O1 95080228 KMTFRUUFACGXTP-ZCFIWIBFSA-N 140.182 1.514 30 40 ADEB in-vitro N#C[C@]1(c2ccccc2)CCO1 95829986 WTCDXNWRIBOQHC-JTQLQIEISA-N 159.188 1.826 30 40 ADEB CO[C@@H](/C=N/O)c1ccccc1 104186192 WVOCYPZUUSEEAT-HZAKCSEPSA-N 165.192 1.834 30 40 ADEB C=C(C)C[C@H]1CCNC1=O 157257181 DNNHUOPMASKGSO-SSDOTTSWSA-N 139.198 1.089 30 40 ADEB N#Cc1ccnn1C1CCCC1 258617295 WJVUOWOPEPASDL-UHFFFAOYSA-N 161.208 1.870 30 40 ADEB N#Cc1ncccc1N1CCC1 306529064 HUAULSSKAHZCKW-UHFFFAOYSA-N 159.192 1.163 30 40 ADEB C#CCOc1ccccc1C#N 19437468 NUSJHOMNCFIHFI-UHFFFAOYSA-N 157.172 1.570 30 40 ADEB in-vitro CCc1nccn1CCC#N 34925053 QISPCYXLKLRPAE-UHFFFAOYSA-N 149.197 1.359 30 40 ADEB COc1nc2c(cc1C#N)CCCC2 49957045 DPHAVDMNLYZWPV-UHFFFAOYSA-N 188.230 1.841 30 40 ADEB C=CCNC(=O)CN(C)[C@@H](C)C1CC1 65564437 CGAJITLVJNVZAX-VIFPVBQESA-N 196.294 1.019 30 40 ADEB C=C(C)CN(CC(N)=O)CC(C)C 69443987 QXODQGIMEIGUEO-UHFFFAOYSA-N 184.283 1.006 30 40 ADEB N#C[C@@H]1CCC[C@@H](N)C1 82411540 HAIYDUXBYLBVSV-RNFRBKRXSA-N 124.187 1.027 30 40 ADEB in-vitro N#Cc1nccnc1N1CC=CCC1 163143720 KAVMPJOPYWTVFM-UHFFFAOYSA-N 186.218 1.115 30 40 ADEB CCSc1[nH]c(=O)cc(C)c1C#N 181707 WCZKYWLEFLNYLH-UHFFFAOYSA-N 194.259 1.667 30 40 ADEB C=CCOC(=O)c1sc(N)nc1C 1791820 HFTJDBPHBFBYCQ-UHFFFAOYSA-N 198.247 1.377 30 40 ADEB in-vitro O=C(C[n+]1ccccn1)c1ccccc1 2029212 ZYVQTKBBWVJLQR-UHFFFAOYSA-N 199.233 1.252 30 40 ADEB Cc1ccccc1/C=N/O 2573583 ARLLNMVPNCXCIM-RMKNXTFCSA-N 135.166 1.803 30 40 ADEB in-vitro C=CCN1CCCC1 3051741 YZBVIYJNUQVTTQ-UHFFFAOYSA-N 111.188 1.268 30 40 ADEB C#C[C@@H](O)COc1cccc(Cl)c1 12359070 CEZMXOXWZYDVOU-SECBINFHSA-N 196.633 1.713 30 40 ADEB CC(=O)[C@H]1CC=C(C)C(=O)C1 12416765 HIFCQOWCDQXRJE-QMMMGPOBSA-N 152.193 1.501 30 40 ADEB CC1=CC(C)(C)N=C(C)C1=O 14764805 TWOMTDIVYXTJET-UHFFFAOYSA-N 151.209 1.755 30 40 ADEB biogenic CC(C)(C)C(=O)N1CCC(C#N)CC1 32009056 PPJKWQWMIPRAIF-UHFFFAOYSA-N 194.278 1.795 30 40 ADEB CC(/N=C/c1ccccc1)=N\O 72414146 WGVASLHOUUQTKE-AMMQDNIMSA-N 162.192 1.913 30 40 ADEB O=C[C@@H]1CCCC[C@@H]1F 77993730 BSQTUOCPEPTVSQ-BQBZGAKWSA-N 130.162 1.714 30 40 ADEB O=CC12CCC(O)(CC1)CC2 85210719 FHELOQCALDEPNY-UHFFFAOYSA-N 154.209 1.271 30 40 ADEB N#Cc1ccc(C2(C(=O)O)CC2)cc1 95883891 BWTXRFMQBHLPSR-UHFFFAOYSA-N 187.198 1.674 30 40 ADEB in-vitro Cc1ccc(NC(=O)/C=N\O)cc1C 100254600 WDWMUOGEOATZNF-WDZFZDKYSA-N 192.218 1.702 30 40 ADEB O/N=C1/C[C@H]2CCC[C@@](O)(C1)C2 217620195 XHGWVKYRKVCBDX-YUMCZNTKSA-N 169.224 1.532 30 40 ADEB CCCn1c(C#N)cc(N)c1CC 225851359 OKWZZQJXDUHGBR-UHFFFAOYSA-N 177.251 1.914 30 40 ADEB CCCO/N=C/c1cccnc1 1670333 QNBOLLYOPCWBRB-DHZHZOJOSA-N 164.208 1.842 30 40 ADEB in-vitro C#CCn1cc(CO)c2ccccc21 8701618 UVEFZKYTSFOWQN-UHFFFAOYSA-N 185.226 1.767 30 40 ADEB CC(C)C(=O)NC1(C#N)CCCC1 42228457 MFERAZUCTFXDRO-UHFFFAOYSA-N 180.251 1.595 30 40 ADEB in-vitro CCCCNC(=O)C1(C#N)CC1 87671564 MWOJHRILGNIBLI-UHFFFAOYSA-N 166.224 1.206 30 40 ADEB N#Cc1ccc2nnc(C(F)F)n2c1 96515857 RRGUOVLGBGUYPY-UHFFFAOYSA-N 194.144 1.539 30 40 ADEB CN(C)/C=N\N1CCCCCC1 104147224 XECRDYZLRRTEGY-KTKRTIGZSA-N 169.272 1.367 30 40 ADEB C=CCO[C@H]1CO[C@@]2(CCCNC2)C1 306139280 STVRYIGTAYZQIT-MNOVXSKESA-N 197.278 1.100 30 40 ADEB CCOc1cccc(/C=N/O)c1 11948627 XPNGUTFZPFILTJ-JXMROGBWSA-N 165.192 1.893 30 40 ADEB CCc1cnccc1C#N 34385849 DTRNETTYKHGFAG-UHFFFAOYSA-N 132.166 1.516 30 40 ADEB O=C[C@H]1CCCC[C@@H]1F 77993733 BSQTUOCPEPTVSQ-RQJHMYQMSA-N 130.162 1.714 30 40 ADEB C[C@H](C=O)C1CC1 82023505 XEKNSYGJEBXYGH-RXMQYKEDSA-N 98.145 1.231 30 40 ADEB C#Cc1nc(C)c(C)c(C)n1 85388623 LPRPGEDWWZNZJO-UHFFFAOYSA-N 146.193 1.383 30 40 ADEB C[C@@H]1CCC(=N\O)/C(=N/O)C1 100152405 KQGMPJHDAPHKNY-KZPWDWPWSA-N 156.185 1.467 30 40 ADEB CC(C)[C@@H]1CCC(=O)[C@H](C=O)C1 107639854 PBNFUGJUHRDCLM-BDAKNGLRSA-N 168.236 1.827 30 40 ADEB Cc1cc2c(C#N)ncnc2[nH]1 238496812 MMFVTKSJDHHLJV-UHFFFAOYSA-N 158.164 1.138 30 40 ADEB C=C(C)Cn1nc(C2CC2)ccc1=O 336333323 COJSMOUATOWOST-UHFFFAOYSA-N 190.246 1.697 30 40 ADEB C(=N/[n+]1ccccc1)\c1ccccc1 287791 ZZTXLCLBGBHLLF-ACCUITESSA-N 183.234 1.856 30 40 ADEB COc1ccc2c(c1)C[C@H]2C#N 3848158 NWWZPEXREHUVKB-QMMMGPOBSA-N 159.188 1.858 30 40 ADEB O=C(O)C(=O)/C=C/c1cccs1 4218437 NAYMUXHDTVARLD-ONEGZZNKSA-N 182.200 1.415 30 40 ADEB C#CC(C)(C)OC(OCC)OCC 4343321 BWVJPCTXANROFA-UHFFFAOYSA-N 186.251 1.771 30 40 ADEB CN(C)[P+](C)(N(C)C)N(C)C 4530664 YLIQOKRAZRFCPF-UHFFFAOYSA-N 178.240 1.064 30 40 ADEB C#CCN(C)[C@@H](C)Cc1cccnc1 22049251 MNWJGKNZEUOHQC-NSHDSACASA-N 188.274 1.578 30 40 ADEB in-vitro O=CCCC1CCOCC1 35322915 MPQGHLGJSCIVNS-UHFFFAOYSA-N 142.198 1.392 30 40 ADEB in-vitro CC#Cc1ccc(C=O)cc1 39061410 HOXIWRKYHHMITK-UHFFFAOYSA-N 144.173 1.871 30 40 ADEB CCCC[C@@H](C#N)N(C)C 41053494 RHOZWFJFSXGIKQ-QMMMGPOBSA-N 140.230 1.630 30 40 ADEB CCn1ccc(C)c(C#N)c1=O 49804775 XCYJPACOAYBIKR-UHFFFAOYSA-N 162.192 1.048 30 40 ADEB CC/C=C/[C@H]1CO1 80013637 IZTBBIXVWBWSMW-YUDCMIJISA-N 98.145 1.351 30 40 ADEB N#C[C@H]1CCO[C@H]1C(F)F 225755159 CLPRIAUHUKWCNX-RFZPGFLSSA-N 147.124 1.180 30 40 ADEB CC(=NO)c1ccco1 242648594 RCUXWEHXMOUJCX-UHFFFAOYSA-N 125.127 1.478 30 40 ADEB C[C@H](C#N)C(=O)N[C@H]1CSC1(C)C 306421479 ZOGZXBVWXXTFLU-RQJHMYQMSA-N 198.291 1.156 30 40 ADEB C=CCn1c(O)nnc1C1CC1 585651713 RXRGHYYNWSJTAF-UHFFFAOYSA-N 165.196 1.047 30 40 ADEB Cc1csc(NC(=O)CC#N)n1 64985 KOJQVNDKPYWDDC-UHFFFAOYSA-N 181.220 1.304 30 40 ADEB Cc1c(C#N)sc(C(N)=O)c1C 139338 OQOIWRFVVMDMOK-UHFFFAOYSA-N 180.232 1.336 30 40 ADEB N#Cc1cccn1-c1nccs1 1390334 VPAIWWAIPXYULB-UHFFFAOYSA-N 175.216 1.805 30 40 ADEB C=C(Cl)CSCCO 1708306 CZYDBTPROYFCRN-UHFFFAOYSA-N 152.646 1.464 30 40 ADEB CO/C=N/c1ccccc1 2561361 UCLOWASJGSAGSD-VQHVLOKHSA-N 135.166 1.993 30 40 ADEB CC(C)=NNc1ncnc2[nH]cnc12 3954013 XFVMXPHMLRAJJB-UHFFFAOYSA-N 190.210 1.161 30 40 ADEB in-vitro CN(C)/C=N/c1ccc(C#N)cc1 18024036 YIRXHWRKLXJDFH-XYOKQWHBSA-N 173.219 1.780 30 40 ADEB N#CCOc1ccccc1C(=O)O 19405119 BGCVCJBIFBISFN-UHFFFAOYSA-N 177.159 1.287 30 40 ADEB Cc1cc(C)nc(CC#N)n1 20282114 UMRJHWSAOAFMEA-UHFFFAOYSA-N 147.181 1.160 30 40 ADEB in-vitro CC[C@H](C#N)N(CC)CC 32135669 TZEWMPTWEWTXOY-MRVPVSSYSA-N 140.230 1.630 30 40 ADEB N#Cc1c(F)cccc1-n1ccnc1 62567385 IMMJWVSNWXACOA-UHFFFAOYSA-N 187.177 1.883 30 40 ADEB N#Cc1ccnc(O[C@@H]2CCOC2)c1 82453681 XFQUJWRUCRWUMN-SECBINFHSA-N 190.202 1.121 30 40 ADEB Cc1cn2c(C#N)cnc2s1 83269571 FVUFATFQRNKVCF-UHFFFAOYSA-N 163.205 1.576 30 40 ADEB CC1(C)CCC[C@H](C#N)C1=O 95619028 LYOMCTAJOYDNIW-SSDOTTSWSA-N 151.209 1.905 30 40 ADEB in-vitro CC(C)OCC[C@H]1CO1 96300563 CWCFIXBZINCIKC-ZETCQYMHSA-N 130.187 1.200 30 40 ADEB in-vitro CC(F)(F)COCCC#N 261011128 WIMBFVPJHWVPBF-UHFFFAOYSA-N 149.140 1.572 30 40 ADEB CN1C[C@@H](C=O)c2c1ccnc2Cl 953106140 CWRBVTULQYHNDG-LURJTMIESA-N 196.637 1.467 30 40 ADEB CC[C@]1(C)C(=O)C=C([C@@H](C)O)C[C@H]1O 2332242348 IGJXVJXKVYVYLW-AVPPRXQKSA-N 198.262 1.044 30 40 ADEB CC(=O)N(O)c1ccccc1 403543 GMJUGPZVHVVVCG-UHFFFAOYSA-N 151.165 1.429 30 40 ADEB C=CC[C@H](C(=O)OC)C(=O)C(C)(C)C 1766610 QTVREDAKZVGNIG-QMMMGPOBSA-N 198.262 1.967 30 40 ADEB COc1ccc([C@@H](C#N)CCO)cc1 16697356 WXFNCKHGVOJPLP-SNVBAGLBSA-N 191.230 1.685 30 40 ADEB CSC(=S)N/N=C\c1ccc[nH]1 33517340 BCLJMHVMWFGIIS-UITAMQMPSA-N 199.304 1.586 30 40 ADEB CC[C@H](C=O)NC(=O)OC(C)(C)C 39091097 NBDAUFXJXMBQRC-SSDOTTSWSA-N 187.239 1.489 30 40 ADEB in-vitro CC[C@@H]1C[C@H](C=O)CCO1 45793391 DQXINEAFJDSPDD-HTQZYQBOSA-N 142.198 1.391 30 40 ADEB O=CCc1ccnc2ccccc12 78676478 NCRPQHAAUCSUHV-UHFFFAOYSA-N 171.199 1.976 30 40 ADEB CC(=N/O)/C(=N/O)c1ccccc1 104037514 OHOFOAMRUFMQPH-HDEMWOFXSA-N 178.191 1.715 30 40 ADEB CC(C)(C)C(C=O)C=O 2535667 AKQAIASNJCTKGQ-UHFFFAOYSA-N 128.171 1.047 30 40 ADEB N#Cc1ccc(-c2ccn[nH]2)cc1 2574877 KBVIWLGAVURNLR-UHFFFAOYSA-N 169.187 1.948 30 40 ADEB in-vitro C=CC[C@]1(O)CCN(C)C[C@H]1C 6007694 MPESFAHJDPBCSL-ZJUUUORDSA-N 169.268 1.265 30 40 ADEB Cc1ccccc1N/N=C(\N)S 13598857 YRABENKRWXQGMK-UHFFFAOYSA-N 181.264 1.566 30 40 ADEB COc1ccc2c(c1)[C@H]1O[C@H]1C2 19796229 RUOTYLTXYNBQNV-VHSXEESVSA-N 162.188 1.691 30 40 ADEB N#C[C@H](CCO)c1ccccc1 49804746 LVAIYYXXKDXSAM-JTQLQIEISA-N 161.204 1.676 30 40 ADEB Cc1cncc(CCC=O)c1 95883564 WJVWPYHTISILNV-UHFFFAOYSA-N 149.193 1.522 30 40 ADEB Cc1ncccc1C(=O)CC#N 165988036 UDCXBDZFLYPASP-UHFFFAOYSA-N 160.176 1.486 30 40 ADEB CC(C)[C@@](C)(O)C#C[C@](C)(O)C(C)C 1596808 CTTGTRXRTUKVEB-RYUDHWBXSA-N 198.306 1.804 30 40 ADEB CN=C(NC)c1ccc(C)cc1 4015138 NWPZITRZECKRAL-UHFFFAOYSA-N 162.236 1.591 30 40 ADEB O=C[C@@H]1[C@H]2C=CC[C@@H]12 5104757 DVZTVIVLAFIUFZ-RRKCRQDMSA-N 108.140 1.007 30 40 ADEB CC#C[S@@](=O)Nc1ccccc1 5382890 WOHRCZNNXIHLFI-LBPRGKRZSA-N 179.244 1.743 30 40 ADEB C#CCNC(=O)c1ccnc(Cl)c1 19813777 JLLBOQOLGHGVQD-UHFFFAOYSA-N 194.621 1.098 30 40 ADEB in-vitro N#Cc1cn(Cc2ccccc2)nc1N 34116126 OQGLNJKWYIEESV-UHFFFAOYSA-N 198.229 1.385 30 40 ADEB in-vitro C#C[C@H](O)c1ccc(F)cc1 38265396 JZJFKHHTWIWOOH-VIFPVBQESA-N 150.152 1.492 30 40 ADEB in-vitro Cc1ccn(CCC#N)c(=O)c1 57792379 HGQGNOWAPYDBMZ-UHFFFAOYSA-N 162.192 1.070 30 40 ADEB N#Cc1cn[nH]c1-c1ccc[nH]1 84427254 FDEBXTOFBFDWSP-UHFFFAOYSA-N 158.164 1.276 30 40 ADEB C=CCOCC1(C#N)CC1 85390236 CLDQOOMXLGOVPU-UHFFFAOYSA-N 137.182 1.493 30 40 ADEB N#C[C@]1(CO)CCCc2ccccc21 85893164 JYDGLFPCOLIHGG-LBPRGKRZSA-N 187.242 1.777 30 40 ADEB N#C[C@H]1C[C@H]2CC[C@H]1C2 100411414 GAHKEUUHTHVKEA-BIIVOSGPSA-N 121.183 1.946 30 40 ADEB in-vitro O=C[C@H]1CCO[C@@H]1C(F)(F)F 575424269 XYTVYMXNJNFAGM-UHNVWZDZSA-N 168.114 1.153 30 40 ADEB CN(C)CC#Cc1ccc(O)c(F)c1 642813756 RDSARYYDLKZXHV-UHFFFAOYSA-N 193.221 1.444 30 40 ADEB Cc1csc(/N=C/N(C)C)n1 6551168 TXCWDCATUQNOMC-VMPITWQZSA-N 169.253 1.673 30 40 ADEB C#CCNC(=O)c1cccnc1Cl 19438292 SHSJBBTYPAPJQA-UHFFFAOYSA-N 194.621 1.098 30 40 ADEB in-vitro C=CCCOCC(=O)OCC 20519083 GUYSRRJLAXTUJS-UHFFFAOYSA-N 158.197 1.142 30 40 ADEB in-vitro CC(C)(O)C#Cc1cnsc1 66055388 XDASPYAAIJRGST-UHFFFAOYSA-N 167.233 1.266 30 40 ADEB C#Cc1nc2ccccc2n1C 75772324 CPNOLRCHNQZMKO-UHFFFAOYSA-N 156.188 1.555 30 40 ADEB in-vitro N#Cc1c(N)cncc1Cl 90562705 QGPCSGWJMJQOPI-UHFFFAOYSA-N 153.572 1.189 30 40 ADEB C[C@@H](CCCC#N)[N+](=O)[O-] 5762729 CTQYODVEVIBVOK-LURJTMIESA-N 142.158 1.345 30 40 ADEB N/C(=N\O)c1ccc(F)c(Cl)c1 6505373 VUXYXVRUXXJOIY-UHFFFAOYSA-N 188.589 1.574 30 40 ADEB C=CCOc1ccc(C#N)cn1 34958432 ZLBFGJTXRSQNFZ-UHFFFAOYSA-N 160.176 1.518 30 40 ADEB N#Cc1cccc(CC=O)c1 82954682 ADLIBSBJYAKITA-UHFFFAOYSA-N 145.161 1.300 30 40 ADEB CC(C)(C)c1[nH]c(=O)ccc1C#N 96510625 WSVNBDUGAHNJKE-UHFFFAOYSA-N 176.219 1.544 30 40 ADEB O=C1C=CC(=O)[C@@H]2CC=CC[C@@H]12 100060122 RLUZSEVUJQNQNV-HTQZYQBOSA-N 162.188 1.277 30 40 ADEB N#Cc1nc2c(nc1C#N)[C@@H]1CC[C@H]2C1 217624315 SBFCGOBABHFQSY-KNVOCYPGSA-N 196.213 1.585 30 40 ADEB N#Cc1nc(Cl)n2ccccc12 225745724 BBWJVZNGPPDRTB-UHFFFAOYSA-N 177.594 1.859 30 40 ADEB CN(C)N=Cc1cccc(F)c1 379334980 NKLQWWKYVKYSBQ-UHFFFAOYSA-N 166.199 1.721 30 40 ADEB C=C1CC[N+]2(C)CCC[C@H]12 1752842 QVKQRPMAQKAUOX-YHMJZVADSA-N 138.234 1.555 30 40 ADEB N#Cc1ccc([C@@H]2CO2)cc1 2004914 WLNIRLBZLAAEAQ-VIFPVBQESA-N 145.161 1.630 30 40 ADEB in-vitro C=CC[C@@H](CCC)C(=O)NC(N)=O 2041825 XLJDIFSGMDXIDI-ZETCQYMHSA-N 184.239 1.174 30 40 ADEB C/C(=N/n1cnnc1)c1ccccc1 4531911 HWPMKZSAYRLELT-LCYFTJDESA-N 186.218 1.550 30 40 ADEB O=C(C/C=N\O)Nc1ccccc1 11536010 KWMPENLNKRBVDP-YFHOEESVSA-N 178.191 1.475 30 40 ADEB N#Cc1ccc(/C=N\n2cnnc2)cc1 29763519 UUWAPZBXKSBICU-NSIKDUERSA-N 197.201 1.032 30 40 ADEB CC(C)(C)OC(=O)N1CC=CC(=O)C1 34619025 LAOFVVUJCGMSJG-UHFFFAOYSA-N 197.234 1.362 30 40 ADEB in-vitro N#Cc1ccc(-n2nccc2N)cc1 37245407 IDJXQZRBIMFECC-UHFFFAOYSA-N 184.202 1.326 30 40 ADEB in-vitro CC(C)(C)C(=O)Nc1[nH]ncc1C#N 72260312 AVJVLQULSYYNGV-UHFFFAOYSA-N 192.222 1.266 30 40 ADEB CN(C)[C@H](C#N)c1ccc[nH]1 75538501 WKQHSDZQLQQWFH-MRVPVSSYSA-N 149.197 1.141 30 40 ADEB in-vitro C=CCn1cc([C@H](N)C2CC2)cn1 95093951 WZYZTLJPCOLRHT-SNVBAGLBSA-N 177.251 1.479 30 40 ADEB COC(=O)C1C[C@@H]2CC[C@@H](C1)C2=NO 103708087 POUPRTLZTAPIQQ-WPZUCAASSA-N 197.234 1.426 30 40 ADEB O/N=C/C(F)(F)F 113430465 AGXIAHLLNDREAE-LZCJLJQNSA-N 113.038 1.009 30 40 ADEB Cc1cc[n+](CC(=O)C2CC2)cc1 139592523 VGRBHNKYCGMLKQ-UHFFFAOYSA-N 176.239 1.262 30 40 ADEB CC(=O)N1C[C@H]2O[C@H]2c2ccccc21 168216053 PVZVRIFPUOSVEQ-MNOVXSKESA-N 189.214 1.493 30 40 ADEB N#CCc1cc(C=O)ccc1O 225720796 XGHQPWKENUDRAI-UHFFFAOYSA-N 161.160 1.271 30 40 ADEB CCCCn1c(C#N)cc(N)c1OC 225872881 WKIBKUZNZXUIQI-UHFFFAOYSA-N 193.250 1.751 30 40 ADEB C=C(C)[C@@]1(O)CCCC[C@@H]1N 226086410 PBVUUDYTMKYMMH-IUCAKERBSA-N 155.241 1.195 30 40 ADEB CCCC#CC[C@@H](C)O 2508072 BKGZMBTUPJVTIZ-MRVPVSSYSA-N 126.199 1.561 30 40 ADEB CCC(CC)=NN(C)C 5081174 LXFGNBFOJJSPPZ-UHFFFAOYSA-N 128.219 1.724 30 40 ADEB CN/C(S)=N/N=C\c1ccccc1 20282633 SIYNDOCHTZFIRQ-XFFZJAGNSA-N 193.275 1.526 30 40 ADEB C#C[C@H](CCC)N(C)C 31613426 YSWMQXUSKFKEQT-MRVPVSSYSA-N 125.215 1.350 30 40 ADEB CC1(C)OCC[C@@H]1C=O 33369647 QQQAKNMUMVKEMS-ZCFIWIBFSA-N 128.171 1.000 30 40 ADEB Cc1ccc(-n2nnc(C#N)c2C)cc1 57352133 XROCNUAJLKSCRH-UHFFFAOYSA-N 198.229 1.756 30 40 ADEB C[C@@H]1O[C@H](C)C[C@@H]1S 91297568 WBELUTNLJPCIHS-SRQIZXRXSA-N 132.228 1.482 30 40 ADEB endogenous,in-man N#Cc1nc2c(nc1C#N)[C@H]1CC[C@H]2C1 217624394 SBFCGOBABHFQSY-BQBZGAKWSA-N 196.213 1.585 30 40 ADEB C#CCOC(=O)c1ccccc1C 1670468 QPMAXHDROYUFCN-UHFFFAOYSA-N 174.199 1.785 30 40 ADEB N#CCc1ccc(OC[C@@H]2CO2)cc1 4206473 WDGZJFDDPCUVPF-LLVKDONJSA-N 189.214 1.530 30 40 ADEB in-vitro C=CCNC(=O)C1CCCC1 5899087 VDCDOQPIDBIQLL-UHFFFAOYSA-N 153.225 1.479 30 40 ADEB C=C(C)CC[C@H](C)O 6020464 RIEDLCPIEKXTTL-ZETCQYMHSA-N 114.188 1.724 30 40 ADEB in-vitro C=CCN/C(S)=N\CC 13634510 MMNIUSWSBKDYQT-UHFFFAOYSA-N 144.243 1.068 30 40 ADEB C=C[C@@](C)(O)CCc1ccccn1 17301971 FNZVVTPGMKRQQY-LLVKDONJSA-N 177.247 1.951 30 40 ADEB C=C1CC(C)(C(=O)OCC)C1 39087843 GRBYBXPLQQKADW-UHFFFAOYSA-N 154.209 1.906 30 40 ADEB C=CC(=O)c1nc(C)cs1 39134451 AXYVJCRTDULZPD-UHFFFAOYSA-N 153.206 1.820 30 40 ADEB COC(=O)[C@H](C#N)c1ccccc1F 49806974 COCWEPQTOCLSSH-MRVPVSSYSA-N 193.177 1.606 30 40 ADEB Cc1cnc(C#N)cc1Cl 95829715 QJPSMFISXRMBFQ-UHFFFAOYSA-N 152.584 1.915 30 40 ADEB in-vitro N#CCc1cnc(Cl)cn1 213697345 XXAKNGKXNDNMNY-UHFFFAOYSA-N 153.572 1.196 30 40 ADEB Cc1ccc([C@H]2CNC[C@@H]2C#N)cc1 238547439 UVRDCACZTVKGTR-NWDGAFQWSA-N 186.258 1.822 30 40 ADEB Cc1ccc(C/C(N)=N\O)cc1C 2547200 MVLKLXBWBVCXKV-UHFFFAOYSA-N 178.235 1.592 30 40 ADEB C#C[C@]1(O)CCN(C(C)(C)C)C[C@@H]1C 13510782 ULFVSNXPAQBNDD-JQWIXIFHSA-N 195.306 1.491 30 40 ADEB N#Cc1c(N)[nH]c2ccccc12 19503198 VUJHHCISRCAVOU-UHFFFAOYSA-N 157.176 1.622 30 40 ADEB in-vitro N#C[C@H](N)c1cnn(-c2ccccc2)c1 22210544 UMWIVPTVCIZXSS-NSHDSACASA-N 198.229 1.396 30 40 ADEB in-vitro Cn1c(Cl)cnc1CC#N 36379814 OBETXBFHKKKVMT-UHFFFAOYSA-N 155.588 1.140 30 40 ADEB in-vitro C#CCCNCC(C)(C)C 70073178 VYEDBIDNIGZHMS-UHFFFAOYSA-N 139.242 1.645 30 40 ADEB C=CCNC[C@H]1C[C@H]1C 72226131 WVBYPWRKCOXADB-HTQZYQBOSA-N 125.215 1.418 30 40 ADEB COCCn1cccc1C(=O)CC#N 85396847 KQSNUDLGSQUCTK-UHFFFAOYSA-N 192.218 1.231 30 40 ADEB C1C[C@@H]2C[C@@H]1C[C@@H]2[C@@H]1CO1 104072143 GDYRNMFUHVPPEX-HXFLIBJXSA-N 138.210 1.821 30 40 ADEB CC(C)(O)C#CC1(O)CCCC1 93854 HTZKJXWNKVXQDU-UHFFFAOYSA-N 168.236 1.066 30 40 ADEB C=CCNP(=O)(OCC)OCC 1661242 HZRPYPJBERMLAF-UHFFFAOYSA-N 193.183 1.943 30 40 ADEB COc1ccc(F)c(C#N)c1F 2527825 BXVCAGRBLOMHBH-UHFFFAOYSA-N 169.130 1.845 30 40 ADEB C[C@H]1CCCC[C@@H]1NC(=O)CC#N 3263955 XPUYGCBMIJLBQJ-IUCAKERBSA-N 180.251 1.595 30 40 ADEB in-vitro C=C[C@@](C)(O)C(C)(C)C 5354369 VHCAZBIUJQZQCZ-MRVPVSSYSA-N 128.215 1.970 30 40 ADEB C/C(=N/O)c1ccccn1 12356953 XEZORVGMRQRIMY-TWGQIWQCSA-N 136.154 1.280 30 40 ADEB N#Cc1cccc2[nH]cc(C(=O)O)c12 75577065 ZQMVSPJYPSBERW-UHFFFAOYSA-N 186.170 1.738 30 40 ADEB in-vitro C=CCn1nc(C)c(N)c1Cl 95097514 WMYOEDYDCVPGKT-UHFFFAOYSA-N 171.631 1.613 30 40 ADEB Cc1cccc([C@H](CC#N)NN)c1 104563499 XDFMPFGPGCWVII-JTQLQIEISA-N 175.235 1.413 30 40 ADEB N#C[C@@H]1CCCC[C@H]1O 388775 MFPCXQNVYPKUSM-NKWVEPMBSA-N 125.171 1.061 30 40 ADEB in-vitro C=C(Br)CN(C)C(C)=O 1669322 LMDMAEVWDIMLDK-UHFFFAOYSA-N 192.056 1.373 30 40 ADEB CC(=O)OC[C@H]1C[C@@H]2O[C@@H]2C[C@@H]1C 4578683 OOLNWDDAWUWWTK-ZQNVIIHSSA-N 184.235 1.363 30 40 ADEB C(/C=C/c1ccccc1)=N/n1cnnc1 12408860 HIQAKCUTUJDMGW-UQAUATQKSA-N 198.229 1.825 30 40 ADEB c1cncc([C@@H]2CO2)c1 19730642 QLGZSSLYMJHGRQ-ZETCQYMHSA-N 121.139 1.153 30 40 ADEB in-vitro N#Cc1c(Cl)csc1N 34211670 HNKNZJMPLWSMOK-UHFFFAOYSA-N 158.613 1.855 30 40 ADEB in-vitro Cc1ccc(CC(=O)NO)cc1 36382877 QTKHIUNOPRTAMQ-UHFFFAOYSA-N 165.192 1.043 30 40 ADEB in-vitro C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CO1 39091096 CPVJSPZFUWECHS-RNFRBKRXSA-N 187.239 1.298 30 40 ADEB C=CCCC(=O)C1CC1 82164385 OIDXUJYURMOPIR-UHFFFAOYSA-N 124.183 1.932 30 40 ADEB in-vitro C(C[C@H]1CO1)C[C@@H]1O[C@H]1C[C@@H]1CO1 95811666 HMEICDIGPORGFI-JXUBOQSCSA-N 184.235 1.112 30 40 ADEB C#CC1CCC(=O)CC1 98209883 XPEFFGQWHGOVGH-UHFFFAOYSA-N 122.167 1.379 30 40 ADEB in-vitro C[C@@H]1CC[C@H]2O[C@@H]2C1 100011597 ULPDSNLBZMHGPI-FSDSQADBSA-N 112.172 1.574 30 40 ADEB CCN(CC)[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2 100965927 MZIMVNIJOHGTKW-VNODWKTISA-N 196.294 1.957 30 40 ADEB COc1ccc(/C=N/O)cc1C 105709893 JWTUAQXEPMZDBZ-UXBLZVDNSA-N 165.192 1.812 30 40 ADEB C[C@H]1C[C@](C)(C=O)CC1=O 217889314 JYTNZRTWFUFBIC-XPUUQOCRSA-N 140.182 1.191 30 40 ADEB C[C](N)c1cccc(C#N)c1 1560410046 WVLDPHQMYOVEIE-UHFFFAOYSA-N 145.185 1.417 30 40 ADEB CCC[C@@H]1NC(=O)NC(C)=C1C(C)=O 6138964 NUKUDCOUIBVEFB-QMMMGPOBSA-N 196.250 1.331 30 40 ADEB O=[N+]([O-])c1ccc(/C=N/CCO)cc1 17147641 WOEUSDIWFMCJSY-JXMROGBWSA-N 194.190 1.006 30 40 ADEB COc1ccc2c(c1)C[C@H](C=O)CO2 20442246 DYHXFAJTGNWESY-MRVPVSSYSA-N 192.214 1.445 30 40 ADEB C/[N+]([O-])=C\c1ccc2cccnc2n1 215674723 GOBIBVWMSPAQHA-NTUHNPAUSA-N 187.202 1.189 30 40 ADEB N#CC1(c2cccnn2)CC1 307692546 RREOXAIOBJOTPD-UHFFFAOYSA-N 145.165 1.032 30 40 ADEB Cc1ncc(CS)c(CO)c1O 5614296 JXYDRIBYAKJTIW-UHFFFAOYSA-N 185.248 1.018 30 40 ADEB C=CCN[C@@H](C)C(C)C 19875867 INTSRAIZKCVXDU-QMMMGPOBSA-N 127.231 1.807 30 40 ADEB C[C@@H](CC=O)C(F)(F)F 72265720 XPSIVWGPYKWZDL-BYPYZUCNSA-N 140.104 1.774 30 40 ADEB CCCCn1nc(C)c(C#N)c1N 83825566 MJJHTWNBAOVBCD-UHFFFAOYSA-N 178.239 1.446 30 40 ADEB C#C[C@@H](N)c1cccs1 83944998 MDSYUPGTLROXAK-ZCFIWIBFSA-N 137.207 1.381 30 40 ADEB N#Cc1c[nH]c2ccc(F)nc12 96320719 BHZBXDBXBIUHOS-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB CC(C)(CO)/N=C\c1ccccc1 100079444 KPPMOMWHTWEWSI-WQLSENKSSA-N 177.247 1.876 30 40 ADEB CC(C)N1CC[C@@]2(C)O[C@@H]2C1 242548860 LXBDRNPODFUHDN-RKDXNWHRSA-N 155.241 1.258 30 40 ADEB C/[N+]([O-])=C/c1ccc(C#N)cc1 1590206 FFCBANXLHSMECF-XFFZJAGNSA-N 160.176 1.117 30 40 ADEB C=C(C)[C@H]1CC[C@](C)(O)C(=O)C1 1626980 JEQLRDRDFLXSHY-WPRPVWTQSA-N 168.236 1.683 30 40 ADEB in-vitro CC(C)=CCC#N 2557575 AYDNYRHVOPYCDZ-UHFFFAOYSA-N 95.145 1.866 30 40 ADEB CCCCCCOC[C@@H]1CO1 2570018 JPEGUDKOYOIOOP-SECBINFHSA-N 158.241 1.982 30 40 ADEB N/C(CC1CCCCC1)=N\O 19518335 NGBKKVXCFFKISP-UHFFFAOYSA-N 156.229 1.703 30 40 ADEB C[C@H](S)CCS 25695484 XMEPRJBZFCWFKN-BYPYZUCNSA-N 122.258 1.625 30 40 ADEB endogenous,in-man COc1cccc(CC#N)c1F 39088211 QHGMMVVQGWOQCJ-UHFFFAOYSA-N 165.167 1.900 30 40 ADEB CC[C@H]1C[C@H](C=O)CCO1 45793394 DQXINEAFJDSPDD-SFYZADRCSA-N 142.198 1.391 30 40 ADEB C=C(C)C1CCNCC1 72208102 CPNZOQHJGWRZIV-UHFFFAOYSA-N 125.215 1.562 30 40 ADEB CCOC(=O)[C@@H]1O[C@@]1(C)[C@H](C)CC 84324743 QSBDOKXNUREEBI-WEDXCCLWSA-N 186.251 1.753 30 40 ADEB COc1ccc(/C(C#N)=N/O)cc1 95917765 OBBCKURUVDIXIC-PKNBQFBNSA-N 176.175 1.397 30 40 ADEB C[C@]12C=CC(=O)[C@@H](O)[C@@H]1CC=CC2 104327692 WNAMTQQRMGKEEE-LSJOCFKGSA-N 178.231 1.459 30 40 ADEB N#C[C@@]1(Cl)C[C@@H]2C[C@H]1[C@H]1O[C@H]21 104374675 MWHLSWVUCYUGOS-TXXZRHAASA-N 169.611 1.295 30 40 ADEB CC(C)Cc1nc(N)ncc1C#N 166531657 BVUHQKQUPJFGQE-UHFFFAOYSA-N 176.223 1.129 30 40 ADEB CCS(=O)(=O)[C@@H]1CC[C@H](C#N)C1 217945763 CXBNLEDBWYZDCA-JGVFFNPUSA-N 187.264 1.113 30 40 ADEB CC(C)Oc1c(N)cc(C#N)n1C 225874629 AFAWXBMFZYMDOW-UHFFFAOYSA-N 179.223 1.266 30 40 ADEB Cc1cc(C)nc(N2CC(C#N)C2)n1 390830942 OLTAOFMLZDAAMH-UHFFFAOYSA-N 188.234 1.053 30 40 ADEB CCCn1c(C)cc(C)c(C#N)c1=O 87862 HNASVZNXLZNCLM-UHFFFAOYSA-N 190.246 1.747 30 40 ADEB in-vitro C=CCNc1nnc(C)s1 1680370 XCPFHRXUZHWHOU-UHFFFAOYSA-N 155.226 1.444 30 40 ADEB C#CC[N+](C)(C)CC#Cc1ccccc1 3176003 LKJIMXUGNUIJDW-UHFFFAOYSA-N 198.289 1.748 30 40 ADEB CC[C@H](O)C#CCN(CC)CC 5909089 RTRBLNJJOOUOHE-JTQLQIEISA-N 169.268 1.103 30 40 ADEB O=C(O)C(/C=C/c1ccccc1)=N/O 17147385 FURXOHUZNFJLBQ-RXUIJTJXSA-N 191.186 1.615 30 40 ADEB C=C[C@H](C)[C@H](C)O 20232084 COIPQIFWUIDWLU-WDSKDSINSA-N 100.161 1.189 30 40 ADEB N#C[C@H](N)c1ccc(F)c(F)c1 22217886 ZGIGPLHROHZCPO-QMMMGPOBSA-N 168.146 1.488 30 40 ADEB in-vitro CCCOc1ccc(N)cc1C#N 40887416 GDTSYYUCGPJNOR-UHFFFAOYSA-N 176.219 1.929 30 40 ADEB C=CCCC(=O)NC[C@@H]1CCN(C)C1 65495672 QVYAVUQGLFKDKO-JTQLQIEISA-N 196.294 1.021 30 40 ADEB CC[C@H]1C[C@@H](C#N)CCO1 69857765 WILBEQKCGGXSMW-YUMQZZPRSA-N 139.198 1.715 30 40 ADEB COC(=O)C1(C#N)CC(C)C1 70068585 KKVFPNSVHBFTBY-UHFFFAOYSA-N 153.181 1.099 30 40 ADEB in-vitro Cc1nc(O)c(Cl)cc1C#N 95097586 DBPSCVUSAJTYOD-UHFFFAOYSA-N 168.583 1.621 30 40 ADEB CCCC#CC[C@@H]1CCC(=O)O1 102941999 LNUHHJBOQMXWQP-SECBINFHSA-N 166.220 1.886 30 40 ADEB biogenic COC(=O)c1cc(N)c(C#N)cc1F 118873431 UZCAYVDROGOEHD-UHFFFAOYSA-N 194.165 1.066 30 40 ADEB CCN(CC)C(=O)C12CC(C#N)(C1)C2 575624119 IIZOTIWUDZUZCB-UHFFFAOYSA-N 192.262 1.549 30 40 ADEB C#CC(C)(C)NC(=O)NC(C)(C)C#C 2192296 GTRPTFVWYBDBPM-UHFFFAOYSA-N 192.262 1.109 30 40 ADEB NC(=S)NN=C1CCCCCCC1 5413401 CXIZGPONWHWHFL-UHFFFAOYSA-N 199.323 1.920 30 40 ADEB CCCN(CCC)C(=O)CC#N 6043200 GAORRGUPLLEASI-UHFFFAOYSA-N 168.240 1.549 30 40 ADEB in-vitro C/C(=N/O)[C@@H]1OC(C)(C)OC1(C)C 12350224 KTBNKLBFIKIPOY-LOBLAWFCSA-N 187.239 1.767 30 40 ADEB CC(=N/O)/C(=N/O)c1ccc(O)cc1 17430568 VKQARVDMEPJTLO-ZUYWJZQFSA-N 194.190 1.421 30 40 ADEB C1CC2CCC1C[C@]21CO1 18903128 ONNAEQZTVHAHMV-HACHORDNSA-N 138.210 1.966 30 40 ADEB OCC#Cc1ccc(F)c(F)c1 22203363 UMPGCDZHDRCRTA-UHFFFAOYSA-N 168.142 1.309 30 40 ADEB C#Cc1ccc(N)cc1Cl 36533527 SPZVJMGWFQPCTP-UHFFFAOYSA-N 151.596 1.904 30 40 ADEB Cc1ncsc1CCC#N 38665290 ZGJQIYNSFHEJCD-UHFFFAOYSA-N 152.222 1.908 30 40 ADEB COCC1(CC#N)CC1 83862459 RIPKRDMUEIMKAP-UHFFFAOYSA-N 125.171 1.327 30 40 ADEB in-vitro CCC[C@]1(C)O[C@@H]1C(=O)OCC 84324791 IQCBCFAJTOQKBE-APPZFPTMSA-N 172.224 1.507 30 40 ADEB C#Cc1cc(F)c(C#C)cc1F 95922071 JPDABRNWPOHMRM-UHFFFAOYSA-N 162.138 1.927 30 40 ADEB CC(=O)/C(=C/N)Cc1ccccc1 100365649 SJVWKYMDWRWYCY-DHZHZOJOSA-N 175.231 1.661 30 40 ADEB CN(C)/C=N\c1ccc(O)cc1 100375305 YXTSZBNGJXQOIM-YFHOEESVSA-N 164.208 1.614 30 40 ADEB CC(=O)c1nc(C#N)ccc1F 104393370 CSPRFLINZAHOKD-UHFFFAOYSA-N 164.139 1.295 30 40 ADEB COC(=O)c1cc(Cl)nc(C#N)c1 225779999 QDHSSMSROJPIEW-UHFFFAOYSA-N 196.593 1.393 30 40 ADEB Cc1ccc(C#N)c(S(=O)(=O)O)c1 1688181 XFGRBNLCEZKJSN-UHFFFAOYSA-N 197.215 1.113 30 40 ADEB C=CCNC(=O)/C=C/c1ccco1 5382770 JIIDHIMGJKOUOK-AATRIKPKSA-N 177.203 1.595 30 40 ADEB C=C[C@H](C)n1ccnc1 13207550 PXCBDUXMKGCEOG-ZETCQYMHSA-N 122.171 1.630 30 40 ADEB C#CCOc1cccc(C(C)=O)c1 19431008 LGOGUROFAUCLCK-UHFFFAOYSA-N 174.199 1.901 30 40 ADEB CC/C=N\[C@]1(C)CCS(=O)(=O)C1 28615166 LVSJDWLAAUMJHW-CPJBWDMUSA-N 189.280 1.044 30 40 ADEB N#CCc1ccc(-n2ccnc2)cc1 44368963 AOZFOGBVCGZTHH-UHFFFAOYSA-N 183.214 1.938 30 40 ADEB N#CCc1[nH]ncc1Br 72219956 SZRWPNHKBUEHTD-UHFFFAOYSA-N 186.012 1.238 30 40 ADEB CC1(C)CNCc2cccc(C#N)c21 91365925 NXLYCHGSVCJTRX-UHFFFAOYSA-N 186.258 1.939 30 40 ADEB C=CCOP(O)OCC=C 100115082 OXLDKMFHLBAHLV-UHFFFAOYSA-N 162.125 1.611 30 40 ADEB C=C(C)[C@H]1CC(=O)[C@]2(C)O[C@H]2C1 100219742 YGMNGQDLUQECTO-HGNGGELXSA-N 166.220 1.699 30 40 ADEB endogenous,in-man N#Cc1cc2cnccc2[nH]1 145050321 LBUWNBMXZPNPDB-UHFFFAOYSA-N 143.149 1.435 30 40 ADEB C[Si](C)(C)CCC=O 195834848 DLZRCTHPQQALDW-UHFFFAOYSA-N 130.263 1.914 30 40 ADEB CN(O)C(=O)c1ccccc1 5497333 DDSSLJHUWRMSSP-UHFFFAOYSA-N 151.165 1.148 30 40 ADEB in-vivo CC1=CC(=NO)C=C(C)C1=O 12359984 NLDXMJRLYQBXQS-UHFFFAOYSA-N 151.165 1.292 30 40 ADEB in-vitro CC(=O)/C=C\NC(C)(C)C 13401981 XKJCOKCJVCRUCC-WAYWQWQTSA-N 141.214 1.477 30 40 ADEB C(=N\Nc1ccccn1)\c1cccnc1 31623498 ZMTRKIYGCKYPTF-ZROIWOOFSA-N 198.229 1.923 30 40 ADEB in-vitro COC(=O)[C@H](C#N)c1ccccc1 34540533 VVAHBRVAXFGEPI-SECBINFHSA-N 175.187 1.467 30 40 ADEB in-vitro C[C@@H](O)c1cccc(C#N)c1 37180259 ZGFGALOARUPOBS-SSDOTTSWSA-N 147.177 1.612 30 40 ADEB in-vitro Cc1cc(C)c(C#N)nc1C 71256480 YMGPYGFIYUYPGE-UHFFFAOYSA-N 146.193 1.879 30 40 ADEB C=C[C@H](C)[C@@H](C)C(=O)O 75522900 NYXARVSETVGSTO-NTSWFWBYSA-N 128.171 1.529 30 40 ADEB in-vitro C=CCOC(=O)C(C)(C)C 79553864 GVVKBARIYRBZHC-UHFFFAOYSA-N 142.198 1.762 30 40 ADEB COc1cccc2c1C[C@H](CC#N)O2 95347847 CLVGBWZRFVMNPB-QMMMGPOBSA-N 189.214 1.912 30 40 ADEB in-vitro C=CCN1C(=O)c2ccccc2[C@H]1O 136820884 NLIXNTMYAJXIIF-SNVBAGLBSA-N 189.214 1.319 30 40 ADEB C=C(C)I 2389886 KWAHADSKPFGJQF-UHFFFAOYSA-N 167.977 1.955 30 40 ADEB C[S+](C)CCC[S+](C)C 5352862 BDALBUQEKWQKFM-UHFFFAOYSA-N 166.355 1.132 30 40 ADEB CN1[C@H](C#N)CC[C@@H]1c1cccnc1 31475350 DUKKSGGNSSFORH-WDEREUQCSA-N 187.246 1.740 30 40 ADEB C#CCOc1cccc(F)c1 34307653 FXGXMJFFQWBIQY-UHFFFAOYSA-N 150.152 1.838 30 40 ADEB in-vitro C=CCOCCCOCC=C 34411450 PQHUWNDUWZWTNI-UHFFFAOYSA-N 156.225 1.782 30 40 ADEB CCc1ccc([C@H]2CO2)nc1 39050353 IETPZJCIUXNJTI-SECBINFHSA-N 149.193 1.715 30 40 ADEB N#CC1(c2cccc(C(=O)O)c2)CC1 90411583 PVBYCSQRUNOEMD-UHFFFAOYSA-N 187.198 1.940 30 40 ADEB CC1(C)[C@]2(C=O)CC[C@]1(C(=O)O)C2 103708517 FFMRVUMRKCLTOM-NXEZZACHSA-N 182.219 1.466 30 40 ADEB CC(C)Oc1cccnc1C#N 130104568 HXOCATSKQQJRCR-UHFFFAOYSA-N 162.192 1.740 30 40 ADEB CCc1nc(N)nc(C2CC2)c1C#N 223697432 OZQJYFKAILQGJV-UHFFFAOYSA-N 188.234 1.370 30 40 ADEB CCCCCOCC#N 1651914 FFXKVEYEQRXCTL-UHFFFAOYSA-N 127.187 1.717 30 40 ADEB CCOC(=O)[C@](F)(C#N)[C@@H](C)CC 1736180 UPAFNFMDWWFPHD-CBAPKCEASA-N 187.214 1.827 30 40 ADEB C/C(=N\N)c1cnc2ccccc2n1 16136710 KXYKCLDNWOSYDD-VGOFMYFVSA-N 186.218 1.313 30 40 ADEB CC[C@H]1O[C@H]1C 19260487 BCJPEZMFAKOJPM-CRCLSJGQSA-N 86.134 1.184 30 40 ADEB COc1cccc(CCC=O)c1 19682820 XPSGIRHXVDIZJN-UHFFFAOYSA-N 164.204 1.827 30 40 ADEB in-vitro O=CCc1ccc(F)c(F)c1F 21984093 GSUZNVDPQFSOFE-UHFFFAOYSA-N 174.121 1.845 30 40 ADEB CC(=O)SCCCC=O 85392108 POAVDMHEHCEOAV-UHFFFAOYSA-N 146.211 1.245 30 40 ADEB O/N=C/c1nccc(C(F)(F)F)n1 85397211 UPLDTHADPKBCAW-QDEBKDIKSA-N 191.112 1.304 30 40 ADEB C[C@]12CN(N)[C@]3(C#N)C[C@@H]1CC[C@]23C 100746598 KOBZMOTXVJXKAM-MMWGEVLESA-N 191.278 1.264 30 40 ADEB CCCCC(=O)C(C)(C)C=O 196439854 APWODUQJSIQOIQ-UHFFFAOYSA-N 156.225 1.971 30 40 ADEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NO)C2 217593552 IHDMZSBVTUDDQH-LDYMZIIASA-N 195.262 1.874 30 40 ADEB CCn1nc(C(C)C)c(C#N)c1N 225829692 ZLIYWFVNTLRYIY-UHFFFAOYSA-N 178.239 1.480 30 40 ADEB C#CC[C@@](C)(O)c1ccco1 575447634 WUWUYMBYOQIUCV-SECBINFHSA-N 150.177 1.510 30 40 ADEB O=C[C@H]1N=C1c1ccccc1 1557438 OCRMMYPQBVFVJQ-MRVPVSSYSA-N 145.161 1.057 30 40 ADEB C=CCN1C(=O)C2=C(CCCC2)[C@@H]1O 9668560 NHDLLYJZMHMDEL-JTQLQIEISA-N 193.246 1.204 30 40 ADEB CC(=O)[C@@H](O)[C@H]1[C@@H](CC#N)C1(C)C 13687623 LQAIHLLZVVNIMP-IWSPIJDZSA-N 181.235 1.122 30 40 ADEB O/N=C\c1ccc(/C=N/O)cc1 17951804 UFJKQCPYFKAUEO-VTBWALSUSA-N 164.164 1.303 30 40 ADEB CCSc1ccc(/C(N)=N/O)cc1 19870278 NYNUVHFTRKISGK-UHFFFAOYSA-N 196.275 1.893 30 40 ADEB CN1/C(=N\N)c2cccc3cccc1c23 33309685 FXNWDTPZHOMTFB-OWBHPGMISA-N 197.241 1.910 30 40 ADEB C/N=C(\N)NCC1CCCCC1 52019636 SGSURTFKXBJAIF-UHFFFAOYSA-N 169.272 1.101 30 40 ADEB CC(C)CC(=O)Nc1[nH]ncc1C#N 72260311 JDXYIQISQPJXCX-UHFFFAOYSA-N 192.222 1.266 30 40 ADEB C[C@]12CC[C@@H]([C@]3(C)CO3)C[C@@H]1O2 100050404 RBHIUNHSNSQJNG-KATARQTJSA-N 168.236 1.733 30 40 ADEB N#Cc1ccc(N)nc1Br 306381584 LPXYUBLILWKLDP-UHFFFAOYSA-N 198.023 1.298 30 40 ADEB C#CC[C@@H](O)c1ccccc1 2390319 WBUZTCYOCCUTDV-SNVBAGLBSA-N 146.189 1.743 30 40 ADEB in-vitro SC(S)=NN1CCCC1 5841032 BHMARGUMXFEJHW-UHFFFAOYSA-N 162.283 1.213 30 40 ADEB N#CCNc1cccc(F)c1 20051118 NLPPSAQETQOCQD-UHFFFAOYSA-N 150.156 1.761 30 40 ADEB in-vitro C=CC(=O)c1ccccn1 39051276 XLHDKOPRDYEEQY-UHFFFAOYSA-N 133.150 1.450 30 40 ADEB O=CC1CCN(c2ccccn2)CC1 54268396 PFPXWVIHPPHHGU-UHFFFAOYSA-N 190.246 1.497 30 40 ADEB CCn1c(/C=N/O)nc2ccccc21 59302548 VKEHIUQPNRBYEL-YRNVUSSQSA-N 189.218 1.864 30 40 ADEB Cc1nc(C)c([N+](=O)[O-])cc1C#N 82398484 SZKOGJLGSQPZKA-UHFFFAOYSA-N 177.163 1.478 30 40 ADEB O=C[C@@H]1CCCOCC1 82411228 BBVZOEQHRCNLQJ-SSDOTTSWSA-N 128.171 1.002 30 40 ADEB C=C(Cl)COC1CC2(CNC2)C1 96509167 FEYQSUCKHXUSMR-UHFFFAOYSA-N 187.670 1.508 30 40 ADEB C#C[C@@](C)(O)[C@@H]1C[C@H]2C=C[C@H]1C2 100016561 FNQWHJAPJGOWMA-UKKRHICBSA-N 162.232 1.583 30 40 ADEB C=C(C)[C@H]1C[C@@H](O)[C@@]2(C)O[C@@H]2C1 104208944 OOALTXSJGCZLBF-SGIHWFKDSA-N 168.236 1.491 30 40 ADEB C=C1CCCN(c2cnccn2)C1 306489860 LYHXMBAWIDGZDN-UHFFFAOYSA-N 175.235 1.633 30 40 ADEB CCOC(=O)[C@@H]1CCC[C@H](C=O)C1 2162296 IDXVHCVIZRQSRA-DTWKUNHWSA-N 184.235 1.555 30 40 ADEB in-vitro N#CCc1n[nH]cc1Cl 96509255 ZLJJODJFGZPGRQ-UHFFFAOYSA-N 141.561 1.129 30 40 ADEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1n1cccn1 100966071 XUMSGFVAFHBHOS-FWARTOHESA-N 191.234 1.684 30 40 ADEB CN1[C@H]2CC[C@H]1CC1(CO1)C2 142204536 ZJJQYUFVINFPLD-YUMQZZPRSA-N 153.225 1.012 30 40 ADEB C#CCCCC(OC)OC 196076364 CYRUXAYTGCVABN-UHFFFAOYSA-N 142.198 1.409 30 40 ADEB COc1ncc(C#N)cc1F 205035463 ZKDZWNRDLUSNHU-UHFFFAOYSA-N 152.128 1.101 30 40 ADEB C#Cc1ccc(N(CC)CC)nn1 217470905 DKDFOACKUBMMOZ-UHFFFAOYSA-N 175.235 1.304 30 40 ADEB N#Cc1ccccc1CC(C#N)C#N 3848657 JWWPOMHLOHRXJN-UHFFFAOYSA-N 181.198 1.764 30 40 ADEB C#CCNc1ccccc1NCC#C 5260540 YMWUKNUFWMVZKI-UHFFFAOYSA-N 184.242 1.777 30 40 ADEB CC/C=C/CCOCC=O 5761900 WNAJHTHKGZCCGS-ONEGZZNKSA-N 142.198 1.558 30 40 ADEB C=CCc1ccccc1C(N)=O 39065620 WAEBCPYJENTUQQ-UHFFFAOYSA-N 161.204 1.514 30 40 ADEB C=C1CC[C@@H]([C@@H](O)C(=O)OC)C1(C)C 72207061 VUKAJRSLVXBFDX-DTWKUNHWSA-N 198.262 1.513 30 40 ADEB Cc1nc(NC2CC2)ccc1C#N 72224846 GLXBZFRIZPCOFC-UHFFFAOYSA-N 173.219 1.836 30 40 ADEB C=C1CCCOC1 82762156 WUPLYDUVSCMDJI-UHFFFAOYSA-N 98.145 1.353 30 40 ADEB C#Cc1ccncc1F 95761572 KKRSELMJVNTLBB-UHFFFAOYSA-N 121.114 1.202 30 40 ADEB O=C(O)C[C@@]1(CS)C[C@@H]1F 98181778 DKZBZWHPRRJLSU-UJURSFKZSA-N 164.201 1.119 30 40 ADEB C=CC[C@@H]1CCCOC1=O 114128855 AKIMEVGXWODVKK-SSDOTTSWSA-N 140.182 1.516 30 40 ADEB N#Cc1ccnc(N2C[C@H]3CC[C@H]2C3)c1 250230465 AFCBIJMSOFERLN-QWRGUYRKSA-N 199.257 1.942 30 40 ADEB CC(=NO)c1ccc(O)cc1O 254622794 FQPRUMXSHZSJGM-UHFFFAOYSA-N 167.164 1.296 30 40 ADEB C[C@H]1[C@@H](C#N)CN1C(=O)OC(C)(C)C 710676182 FIKMQIMWCSDETR-YUMQZZPRSA-N 196.250 1.765 30 40 ADEB COc1ccc(/C=[N+](/C)[O-])cc1 1385399 HVBZJCSNXVMPIH-YFHOEESVSA-N 165.192 1.254 30 40 ADEB CO/N=C1/C=C(C)C(=O)C(C)=C1C 4962782 QLXKAQSPDVWVIV-LUAWRHEFSA-N 179.219 1.854 30 40 ADEB N#Cc1nc2cc(N)ccc2s1 75847112 SSDGOGCJUKOOHE-UHFFFAOYSA-N 175.216 1.750 30 40 ADEB in-vitro C#CCNC(=O)NC(C)(CC)CC 79096007 PZBPALWIORACID-UHFFFAOYSA-N 182.267 1.498 30 40 ADEB O=CCC(=O)c1ccc(F)cc1 88604398 UXKFLSXOHXARBU-UHFFFAOYSA-N 166.151 1.597 30 40 ADEB Cc1cc(C(=O)NC[C@H]2CO2)c(C)o1 95096913 QRGJUXFGIZIFKX-QMMMGPOBSA-N 195.218 1.025 30 40 ADEB O=C1C=C/C(=N\c2ccc(O)cc2)O1 100487206 QGYCSDIOFUZVTH-PKNBQFBNSA-N 189.170 1.535 30 40 ADEB COCCCn1cc(C=O)cc1C#N 223753504 UGKQNUKPNBJUDR-UHFFFAOYSA-N 192.218 1.209 30 40 ADEB CCOC(=O)[C@H]1C[C@@H]1CC#N 225650524 MANVJJFBBHUGPY-BQBZGAKWSA-N 153.181 1.099 30 40 ADEB CCn1c(C#N)cc(N)c1OC(C)C 225874650 LWKDQYPITKLRNI-UHFFFAOYSA-N 193.250 1.749 30 40 ADEB N#Cc1c(C(=O)O)ccnc1Cl 256051566 JRMBNLHULQGTJL-UHFFFAOYSA-N 182.566 1.305 30 40 ADEB Fc1ccccc1COC[C@@H]1CO1 4200083 ZAFPBCXHHHJTOV-SECBINFHSA-N 182.194 1.741 30 40 ADEB CCCC#CC[C@@H](O)CC 5227491 UWQZATMGBARJPE-VIFPVBQESA-N 140.226 1.951 30 40 ADEB in-vitro CC1(C)CCC(=NNC(N)=S)CC1 5460148 UDZBZKJRGWFBEM-UHFFFAOYSA-N 199.323 1.776 30 40 ADEB C=CC(=O)c1ccc(C(=O)OC)cc1 34450071 WMVDNYRRLOHNFE-UHFFFAOYSA-N 190.198 1.842 30 40 ADEB Cc1ccc(C)n1CC#N 39078087 NOBYORUKTYJPOS-UHFFFAOYSA-N 134.182 1.629 30 40 ADEB Fc1ccc(C[C@H]2CO2)cc1 39222402 KAKVFQDCNJBRFO-VIFPVBQESA-N 152.168 1.767 30 40 ADEB in-vitro CCCn1ccc(C#N)n1 72209433 HINNDJNBHMRFGL-UHFFFAOYSA-N 135.170 1.165 30 40 ADEB O=CC1(c2ccc(Cl)nc2)CC1 117252036 JTVIGCDEICVAGC-UHFFFAOYSA-N 181.622 1.966 30 40 ADEB Cc1ccc(OCC#N)c(NC=O)c1 217372668 DJKFEEXJSMQEQB-UHFFFAOYSA-N 190.202 1.466 30 40 ADEB Cc1cc2c([nH]1)C=CC(=N/O)/C2=N\O 5362559 WSWIXIKKOATKGC-QAHSQZNUSA-N 191.190 1.358 30 40 ADEB N#CC(C#N)=NNc1cccc(F)c1 5428382 ZWKLFIGKZZGTCS-UHFFFAOYSA-N 188.165 1.641 30 40 ADEB C=CC[C@@H]1CCSC1=O 5601080 GTWQFGISZURKAQ-ZCFIWIBFSA-N 142.223 1.842 30 40 ADEB C[C@H]1CN(CCC#N)C(=S)S1 16923730 LNCBGWAULHBLFS-LURJTMIESA-N 186.305 1.622 30 40 ADEB CC(C)CCN(C)CCC#N 19834108 JYZOJGXMNUIAIY-UHFFFAOYSA-N 154.257 1.878 30 40 ADEB in-vitro C#CC1(OC)CCCCC1 24626766 XIAIXPAXBPDAQZ-UHFFFAOYSA-N 138.210 1.969 30 40 ADEB C[C@@H](C#N)CC(=O)c1cccnc1 33426680 RUYMBISHAPEKDL-MRVPVSSYSA-N 174.203 1.814 30 40 ADEB in-vitro CCO/C=C(\C)C(=O)CC 34596266 NSUKVGVMFVCANI-VOTSOKGWSA-N 142.198 1.906 30 40 ADEB in-vitro Cc1nn(C)c2ncc(C#N)cc12 36379871 DQTZQQJPTSRPFX-UHFFFAOYSA-N 172.191 1.148 30 40 ADEB in-vitro C[C@@H](C#N)C(=O)C1CC1 36931588 DVMXCJPNJWRQDC-YFKPBYRVSA-N 123.155 1.125 30 40 ADEB in-vitro CC[C@@H](C)n1ncc(C#N)c1N 40930747 UQWYSUDQPFOXID-ZCFIWIBFSA-N 164.212 1.308 30 40 ADEB Cn1cc(C#N)c2cccnc21 72322637 HSFINRNSJMFYMY-UHFFFAOYSA-N 157.176 1.445 30 40 ADEB C[C@H](O)[C@H](C)/N=C/c1ccccc1 82169992 PUOVPJPGCIKJID-KUFNSXSSSA-N 177.247 1.875 30 40 ADEB N#Cc1c(Cl)ccc(N)c1O 91305983 WGSIASJJWGOPDS-UHFFFAOYSA-N 168.583 1.499 30 40 ADEB CCc1ccc(-c2n[nH]nc2C#N)cc1 96524709 DMSGTLCTZSPNCR-UHFFFAOYSA-N 198.229 1.906 30 40 ADEB Cn1c(C#N)cc(N)c1Cl 225889765 YMNMMTXHPWDXRQ-UHFFFAOYSA-N 155.588 1.132 30 40 ADEB COc1ccccc1OCC#CCN 238360029 MQUPXNCCWOVENX-UHFFFAOYSA-N 191.230 1.036 30 40 ADEB C[C@H]1C[C@H](C=O)C[C@@H](C)O1 250914764 WOEHIWKPBUWQMU-RNLVFQAGSA-N 142.198 1.389 30 40 ADEB in-vitro N#C[C@H]1CN(c2ccccc2)CC1=O 5012005 KLAOOJMGINIHGT-VIFPVBQESA-N 186.214 1.215 30 40 ADEB N/C(=N/O)c1cccc(F)c1F 6234852 IZZMBAKXUPIVQG-UHFFFAOYSA-N 172.134 1.059 30 40 ADEB Cc1cc(C)n(-c2ccc(C#N)cn2)n1 19515242 MBJJWNHECDGGHT-UHFFFAOYSA-N 198.229 1.756 30 40 ADEB in-vitro N#CCCNCc1ccccn1 20200002 OJFRFZXFVWLMNA-UHFFFAOYSA-N 161.208 1.085 30 40 ADEB in-vitro C#Cc1cncc(Cl)c1 22013250 MZOIQYPOUQWDQZ-UHFFFAOYSA-N 137.569 1.716 30 40 ADEB O=C1C=C(N2CCSCC2)CC1 40175479 XKWZEHIOUOCPTM-UHFFFAOYSA-N 183.276 1.282 30 40 ADEB CCC(C#N)(CC)CO 66324430 XEMQORBDHXNOHM-UHFFFAOYSA-N 127.187 1.309 30 40 ADEB CC#CCn1c([N+](=O)[O-])cnc1C 71921939 VNMUHWGAVBZBSQ-UHFFFAOYSA-N 179.179 1.123 30 40 ADEB O=C[C@@H]1CCC[C@@H](F)C1 80595010 DLELVZMSYJBVEO-RNFRBKRXSA-N 130.162 1.714 30 40 ADEB N#Cc1ccncc1N1CCCC1 84443785 OLDBHWJLWPEJMF-UHFFFAOYSA-N 173.219 1.553 30 40 ADEB in-vitro CC1(C)[C@@H]2C/C(=N\O)[C@](C)(NO)C[C@H]21 100800148 PQTBPHBYWMYLHI-RCZGIODUSA-N 198.266 1.620 30 40 ADEB CC(=O)N1C[C@@H]2O[C@H]2c2ccccc21 168215946 PVZVRIFPUOSVEQ-QWRGUYRKSA-N 189.214 1.493 30 40 ADEB CC(=O)/C=C(/C)OB(F)F 195761520 JSEBPAAFVDAAAI-HYXAFXHYSA-N 147.917 1.420 30 40 ADEB CCOc1cc(C#N)cc(N)c1OC 223703176 WVOFKMYUGUIDFJ-UHFFFAOYSA-N 192.218 1.548 30 40 ADEB CCc1ccc(C#N)n1CCCOC 225302741 IPRWYIWSNHMSSL-UHFFFAOYSA-N 192.262 1.959 30 40 ADEB Cc1ccc([C@@H]2CNC[C@@H]2C#N)cc1 238522027 UVRDCACZTVKGTR-RYUDHWBXSA-N 186.258 1.822 30 40 ADEB C=C(C)c1cc(Cl)nnc1N 585672857 JKKNEAWWTJSQBA-UHFFFAOYSA-N 169.615 1.745 30 40 ADEB N#CC(Cl)(Cl)C#N 1575576 NCWGPYPDPWOJKC-UHFFFAOYSA-N 134.953 1.207 30 40 ADEB C=CCONC(=O)Oc1ccccc1 1716723 HNXILLLIQVVWER-UHFFFAOYSA-N 193.202 1.893 30 40 ADEB CC[C@](S)(C(N)=O)c1ccccc1 4775661 YFNPCZNOIDILME-SNVBAGLBSA-N 195.287 1.707 30 40 ADEB C=C(C)[C@]1(C)C[C@H]1C(=O)O 5377691 BGSHFZLVGCJRJC-XPUUQOCRSA-N 140.182 1.673 30 40 ADEB C#CCCNC(=O)c1ccccc1 34413588 FIPALZYJBUSCCI-UHFFFAOYSA-N 173.215 1.440 30 40 ADEB COC(=O)c1cc(CC#N)cs1 66338772 VGNQIBJZCTXQPN-UHFFFAOYSA-N 181.216 1.601 30 40 ADEB C#CC(C)(C)NC(C)C 69678670 IEKVAVZDQVUJGK-UHFFFAOYSA-N 125.215 1.396 30 40 ADEB CO[C@H](C#N)c1ccc([N+](=O)[O-])cc1 72312140 QNSXWUOFERDYRW-SECBINFHSA-N 192.174 1.806 30 40 ADEB in-vitro CS(=O)(=O)OC[C@@H]1CC=CCC1 96031325 DRPKJZBPDGBVJF-MRVPVSSYSA-N 190.264 1.319 30 40 ADEB in-vitro COc1nc(C)c(N)c(C)c1C#N 223701167 HEHKYMMYQBBRGR-UHFFFAOYSA-N 177.207 1.161 30 40 ADEB C#Cc1ncnc2cnccc12 685937837 VSUJZHLWMMWCCI-UHFFFAOYSA-N 155.160 1.006 30 40 ADEB N#Cc1ccccc1NC(=O)NO 138717 USRMLNASKBGHKO-UHFFFAOYSA-N 177.163 1.069 30 40 ADEB CC1(C)O[C@@]1(C(N)=O)c1ccccc1 1589683 DUPQMWBXODEZNS-LLVKDONJSA-N 191.230 1.176 30 40 ADEB CCC#CC#CC(C)(C)N 5416780 MVASSQJJDURCCB-UHFFFAOYSA-N 135.210 1.141 30 40 ADEB C1C[C@@H]2O[C@H]2CC[C@@H]2O[C@@H]2C1 12410127 HLGDWSHQZUFCJF-KZVJFYERSA-N 154.209 1.485 30 40 ADEB N#CCc1ccc(O)cc1O 13339680 SSUJMKQLZZYAFW-UHFFFAOYSA-N 149.149 1.164 30 40 ADEB biogenic N#Cc1cccc(N2CCCC2)n1 20230775 KUVMTKFDWSRABZ-UHFFFAOYSA-N 173.219 1.553 30 40 ADEB in-vitro C#Cc1ccc(NC)cc1 36533585 IKOHNQMAAVLTMH-UHFFFAOYSA-N 131.178 1.710 30 40 ADEB C=C(C)C[C@H]1CCCNC1=O 157258433 BRMGNDIJRXRCHT-MRVPVSSYSA-N 153.225 1.479 30 40 ADEB CC(=O)Cc1ccc(C#N)cc1 1433099 MBPJGOUSBPAUNX-UHFFFAOYSA-N 159.188 1.690 30 40 ADEB in-vitro C=CCOC[C@H]1CO[C@](C)(CC)O1 5337577 ZTSUTPAUKYZUKU-UWVGGRQHSA-N 186.251 1.731 30 40 ADEB C=C(C)COCC1CCNCC1 14631405 GFIHMDGMXQXEFT-UHFFFAOYSA-N 169.268 1.579 30 40 ADEB N#CCc1cc(CC#N)cc(CC#N)c1 34455297 QEIMSNKURDQYSE-UHFFFAOYSA-N 195.225 1.885 30 40 ADEB C=CC/N=C/c1cccnc1 38337548 GSYSSGBNZJDHFI-JXMROGBWSA-N 146.193 1.687 30 40 ADEB Cn1ncc(C#N)c1Br 72190393 BFZMLKFSKFFWCY-UHFFFAOYSA-N 186.012 1.054 30 40 ADEB in-vitro Cc1cc(F)cc(C#C[C@@H](C)O)c1 95632261 TXIQTPHVSNXIGR-SECBINFHSA-N 178.206 1.866 30 40 ADEB N#CCc1cnc(Br)cn1 214925237 CFGVYAZBZGKLQB-UHFFFAOYSA-N 198.023 1.305 30 40 ADEB CN(C)/C=N/c1sccc1C#N 5477515 DXBRYXDLSGSIMF-UXBLZVDNSA-N 179.248 1.841 30 40 ADEB CC(=O)n1c(CC#N)nc2ccccc21 7425251 ZCBZMJCZOHBZDE-UHFFFAOYSA-N 199.213 1.762 30 40 ADEB Cc1nc([C@@H](C)C#N)c[nH]1 22116271 BCFRRFKHRJSWTQ-YFKPBYRVSA-N 135.170 1.345 30 40 ADEB COc1ccc(C#CCO)cc1OC 37470423 GJXPEYREMYDIHM-UHFFFAOYSA-N 192.214 1.048 30 40 ADEB CC(=O)C[C@H](C)C#N 39067176 KTCGZVXFIGQRNB-YFKPBYRVSA-N 111.144 1.125 30 40 ADEB COC(=O)[C@]1(C#N)CC[C@@H]1C 85629908 VQIIPOWRZFKBER-XPUUQOCRSA-N 153.181 1.099 30 40 ADEB in-vitro C1=C/C=C/[C@H]2O[C@H]2C=C1 104340286 ARPXTOVKVYWOBH-WYQGLDBXSA-N 120.151 1.436 30 40 ADEB OCC1[C@H]2CCC#CCC[C@H]12 139341333 NSVXZMGWYBICRW-IUCAKERBSA-N 150.221 1.418 30 40 ADEB NC(=S)N/N=C/[C@@H]1C[C@H]2C=C[C@H]1C2 230322072 ABOILEKHMIPKMN-XHHZWMHASA-N 195.291 1.018 30 40 ADEB C=CCC(C)(N)CC=C 1467879 LISDOJRNQJDFDI-UHFFFAOYSA-N 125.215 1.856 30 40 ADEB in-vitro C[N+](C)(C)/N=C/c1ccccc1 1713273 JPRDSHULDCDNPG-PKNBQFBNSA-N 163.244 1.727 30 40 ADEB C#CCNCCc1ccccc1F 6854798 VAXMGDZNOQDWGF-UHFFFAOYSA-N 177.222 1.591 30 40 ADEB C[C@H]1C[C@@H](C)Nc2c(C#N)cnn21 20744764 KIAIOTGIWQVOAQ-RQJHMYQMSA-N 176.223 1.520 30 40 ADEB C[C@@H]1C[C@@H]1C(=O)N[C@@](C)(C#N)C1CC1 32859910 AIBVAWABOVEHGE-HDBBIHSSSA-N 192.262 1.451 30 40 ADEB C#CCNC(=O)Cc1cccc(F)c1 41634890 CWZKTWQGQQCVLC-UHFFFAOYSA-N 191.205 1.118 30 40 ADEB O=C1C=CCN(Cc2ccccc2)C1 79518948 GQQVXUAHRDWBHM-UHFFFAOYSA-N 187.242 1.628 30 40 ADEB O=C/C=N/Nc1ccccc1 100010702 YJOTYSZYWLJWBH-RMKNXTFCSA-N 148.165 1.283 30 40 ADEB C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NO)C2 217593638 IHDMZSBVTUDDQH-GZMMTYOYSA-N 195.262 1.874 30 40 ADEB CCCCC1=NO[C@H](C#N)C1 217836283 JQKVNGTWZAKTQG-QMMMGPOBSA-N 152.197 1.845 30 40 ADEB C1=CC[C@@H]2O[C@H]2C1 1705750 QLQSJLSVPZCPPZ-WDSKDSINSA-N 96.129 1.104 30 40 ADEB C=CCCC/C=C/CO 2015051 YHYGSIBXYYKYFB-VOTSOKGWSA-N 126.199 1.891 30 40 ADEB in-vitro CC1(C)Cc2ccccc2/C(=N\N)N1 5727772 RDJXEXRWYBHWRE-UHFFFAOYSA-N 189.262 1.231 30 40 ADEB Cc1ccncc1/C=N\N(C)C 5943235 HRZCXBCPFSSAEA-XFFZJAGNSA-N 163.224 1.286 30 40 ADEB C=CCNCc1nc2ccccc2[nH]1 8656151 QAYAKUMMRWQVJN-UHFFFAOYSA-N 187.246 1.839 30 40 ADEB Cc1ccc(CC#N)nc1 32169148 SFVRNNBFZQKRAQ-UHFFFAOYSA-N 132.166 1.456 30 40 ADEB in-vitro C#Cc1nccs1 39134756 CDFUVXUAFYQGMT-UHFFFAOYSA-N 109.153 1.124 30 40 ADEB in-vitro COc1nscc1C#N 39219983 FVTFSBZMBYIZNA-UHFFFAOYSA-N 140.167 1.023 30 40 ADEB C[C@@H]1C[C@@H](C=O)CCO1 75522937 NPRLTZBYFRFJBB-RQJHMYQMSA-N 128.171 1.000 30 40 ADEB C=C(OCCC)[C@H](N)C[C@H]1CCOC1 95080267 YHQSWLUGZGRKOO-GHMZBOCLSA-N 199.294 1.681 30 40 ADEB in-vitro O/N=C\C(=N/c1ccccc1)NO 104243818 OSXQKRGIYAYTKK-TWGQIWQCSA-N 179.179 1.155 30 40 ADEB N#Cc1nc2c(nc1C#N)[C@@H]1CC[C@@H]2C1 217624479 SBFCGOBABHFQSY-RNFRBKRXSA-N 196.213 1.585 30 40 ADEB N#Cc1ncc(C2CC2)cn1 260261242 HDDMBGDJCANOFT-UHFFFAOYSA-N 145.165 1.226 30 40 ADEB O=C[C@@H]1CCO[C@H]1C(F)(F)F 575424261 XYTVYMXNJNFAGM-CRCLSJGQSA-N 168.114 1.153 30 40 ADEB C=C(C)c1c[nH]ccc1=N 585673015 ZVUSRJNUPLKSNZ-UHFFFAOYSA-N 134.182 1.527 30 40 ADEB N/C(=N\O)C(Cl)(Cl)Cl 4578803 JZGHJJWDRRFOKV-UHFFFAOYSA-N 177.418 1.103 30 40 ADEB in-vitro CCOC(=O)C1(S)CCC1 39087161 KSYHPKMYSPQQNU-UHFFFAOYSA-N 160.238 1.402 30 40 ADEB CN1C[C@H](C#N)Oc2ccccc21 39306682 FTMJGTMFOINFNI-QMMMGPOBSA-N 174.203 1.407 30 40 ADEB CC(C)(C)CC#CC(=O)O 70651666 JNUHCWCASOFEJM-UHFFFAOYSA-N 140.182 1.511 30 40 ADEB C=C(C)c1cnn(C)c1 82762129 DTYIOVHQBPAFRT-UHFFFAOYSA-N 122.171 1.453 30 40 ADEB C=C(C)CO/N=C(/N)c1cccs1 89914047 DYLRYDXUSDMXME-UHFFFAOYSA-N 196.275 1.961 30 40 ADEB N#CC1(c2ccc(F)cn2)CC(=O)C1 1535851954 HKYCHRVEIZAJJC-UHFFFAOYSA-N 190.177 1.345 30 40 ADEB C[C@H](CCCC#N)[N+](=O)[O-] 1587823 CTQYODVEVIBVOK-ZCFIWIBFSA-N 142.158 1.345 30 40 ADEB C#CC(O)(C(C)C)C(C)C 1640855 DIFXCBNNWBBNCA-UHFFFAOYSA-N 140.226 1.663 30 40 ADEB CN(C)/N=C\c1ccccc1C(=O)O 5339665 WWWUSBXBPTYCHO-XFFZJAGNSA-N 192.218 1.280 30 40 ADEB C#CCNC1CCCCCC1 6854789 CQUGCIZCZGSEOX-UHFFFAOYSA-N 151.253 1.932 30 40 ADEB O/N=C1\CCCC[C@H]1N1CCCC1 12879532 JSTVMSJJYIKISG-OYVNLZQHSA-N 182.267 1.855 30 40 ADEB in-vitro O=C[C@@H]1CCc2ccccc2C1 14808479 FITHCUPIPFVCGS-SECBINFHSA-N 160.216 1.990 30 40 ADEB N#C[C@H](N)c1ccccc1F 19988349 AWQQPJKXDFSSBQ-QMMMGPOBSA-N 150.156 1.349 30 40 ADEB in-vitro N#C[C@H](N)c1ccc(Cl)cc1 20174085 JAUKOLRHHAJVST-QMMMGPOBSA-N 166.611 1.863 30 40 ADEB in-vitro N#Cc1cc2cnccc2o1 34157521 KDQJGFGWDBCUQA-UHFFFAOYSA-N 144.133 1.699 30 40 ADEB N#Cc1ncc(N)c2ccccc12 39119777 AILGQDQQFHALOG-UHFFFAOYSA-N 169.187 1.689 30 40 ADEB N#CCCNCCC(F)(F)F 59313313 CPCMSNMGEMRMFF-UHFFFAOYSA-N 166.146 1.442 30 40 ADEB in-vitro C#CCCN1CCSCC1 82493764 YMIFTCJTBWJTCD-UHFFFAOYSA-N 155.266 1.059 30 40 ADEB N#CCOc1ccccc1NC=O 83146335 SDYCULHPGIEHJF-UHFFFAOYSA-N 176.175 1.157 30 40 ADEB C#CCOc1c(C)cccc1C=O 157697473 DYUPUXKDRTUPSU-UHFFFAOYSA-N 174.199 1.820 30 40 ADEB N#Cc1ccc(C=O)nc1Cl 238515556 FLVIBXAKTGXFGU-UHFFFAOYSA-N 166.567 1.419 30 40 ADEB N#Cc1cc(Cl)c(C(=O)O)cn1 306368688 KTGCATIBHCLSTQ-UHFFFAOYSA-N 182.566 1.305 30 40 ADEB C=CCSC(C)(C)C(N)=O 1670293 NQEAWPKKPXTLGE-UHFFFAOYSA-N 159.254 1.170 30 40 ADEB CN(C)/N=N/c1cc(C#N)cc(C#N)c1 17105382 VAPRWCSWLYNLDR-BUHFOSPRSA-N 199.217 1.990 30 40 ADEB CC1(C)OCC[C@@H](C(C)(C)C=O)O1 83259407 LJAMNFGOXHYQCW-QMMMGPOBSA-N 186.251 1.753 30 40 ADEB O=CCCc1ccc2c(c1)CCO2 88278180 YEKHOGAHZACYAD-UHFFFAOYSA-N 176.215 1.753 30 40 ADEB in-vitro N#Cc1cnc(-c2ccc(N)cc2)nc1 95803082 YKJNHYVVPMEEQJ-UHFFFAOYSA-N 196.213 1.597 30 40 ADEB C[N+](C)(C)C[C@H]1CCC/C1=N/O 102967614 NHKZUTVLCJZIBU-SREPSJJZSA-O 171.264 1.323 30 40 ADEB C=CC[C@H]1CCNC1 134978569 HYYFEXHSYGQYTE-ZETCQYMHSA-N 111.188 1.172 30 40 ADEB CCCC=NNc1nc(C)cc(O)n1 254518979 SCUVALLYEMXGDP-UHFFFAOYSA-N 194.238 1.688 30 40 ADEB C[C@H](CC#N)N[C@@H]1CSC1(C)C 306528660 BYLKLRUURJYRFT-HTQZYQBOSA-N 184.308 1.772 30 40 ADEB CC1(C)[C@H](C#N)CC[C@@]1(C)C(N)=O 3846004 ZTXPQUQHJYNXMI-XVKPBYJWSA-N 180.251 1.438 30 40 ADEB CCOc1c(C#N)cccc1OC 11797969 KQWOMRZXIXAASI-UHFFFAOYSA-N 177.203 1.966 30 40 ADEB Cc1cc(C(=O)O)cc(C)c1C#N 34203551 DNOXFFNRMSJGBK-UHFFFAOYSA-N 175.187 1.873 30 40 ADEB N#Cc1c(N)cccc1[N+](=O)[O-] 38540047 FEEQTCIVZQOKMJ-UHFFFAOYSA-N 163.136 1.049 30 40 ADEB in-vitro C#CCNCc1ncccc1C 70908682 OQTNRTFSKLGCOO-UHFFFAOYSA-N 160.220 1.113 30 40 ADEB CN1c2ccccc2CC[C@@H]1C=O 96515739 OWTUGEIBYRLGNV-SNVBAGLBSA-N 175.231 1.637 30 40 ADEB C/[N+]([O-])=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C 110633717 VCMGIVPDDMGHGE-RHCWBEHASA-N 195.262 1.593 30 40 ADEB CCN1C(=O)CC[C@H]1CCC#N 218288158 VHMYGUUVRLVYKX-MRVPVSSYSA-N 166.224 1.301 30 40 ADEB C=C1C(=O)O[C@@H]2C=CCCC[C@H]12 1573321 XOJYIVGHNWZTBH-RKDXNWHRSA-N 164.204 1.824 30 40 ADEB CC(C)(C#N)CCCCC(N)=O 1654083 FFJDAFJHFWJPRN-UHFFFAOYSA-N 168.240 1.582 30 40 ADEB C[N+]1(C)C[C@H]2CCCC[C@@H]1C2=O 1717426 GWJUMRWPHNKZPC-RKDXNWHRSA-N 168.260 1.204 30 40 ADEB C=C[C@](C)(O)CC[C@@H]1OC1(C)C 4532781 SATQWIIUJKWZNO-WPRPVWTQSA-N 170.252 1.881 30 40 ADEB O/N=C1\CCn2cccc21 17000129 GLNIIKNEVSBOBY-SOFGYWHQSA-N 136.154 1.070 30 40 ADEB N#Cc1ccc2oc(O)nc2c1 26742571 HGIWVOWYATXMHJ-UHFFFAOYSA-N 160.132 1.405 30 40 ADEB in-vitro N#CCc1ccnc(Cl)c1[N+](=O)[O-] 39075205 GZHLYBDBOPEXDC-UHFFFAOYSA-N 197.581 1.709 30 40 ADEB C#CCNCc1cc(C)oc1C 85396648 WIJIGJHNKZIECH-UHFFFAOYSA-N 163.220 1.619 30 40 ADEB C=C1CC(C=O)C1 90395230 BKBDNJRJULIRDE-UHFFFAOYSA-N 96.129 1.152 30 40 ADEB Cc1cc([C@H](C)N)ccc1C#N 95347871 YMRJNHRMERBWPG-QMMMGPOBSA-N 160.220 1.886 30 40 ADEB N#C/N=C\Nc1ccc(F)cc1 146059076 WSWGTRXGCUCOLI-UHFFFAOYSA-N 163.155 1.747 30 40 ADEB N#C[C@H]1CC(c2ccc(O)cc2)=NO1 1425867 MOXGVFSXCKCHIF-SECBINFHSA-N 188.186 1.409 30 40 ADEB N#CC(C#N)[C@H](C#N)c1ccccc1 1555554 WNXNIEBRTSYZBJ-LLVKDONJSA-N 181.198 1.957 30 40 ADEB CN(C)CCCCCCNCCC#N 1683326 CPLMVDBAKZDFOS-UHFFFAOYSA-N 197.326 1.612 30 40 ADEB Fc1ccccc1COC[C@H]1CO1 4200084 ZAFPBCXHHHJTOV-VIFPVBQESA-N 182.194 1.741 30 40 ADEB C#CCNCCc1ccc(F)cc1 6854795 SAEFKMQWQVYFJJ-UHFFFAOYSA-N 177.222 1.591 30 40 ADEB CC(C)(C)/C(Cn1cccn1)=N/O 12341796 BWXVWKXPUPYLTK-DHZHZOJOSA-N 181.239 1.759 30 40 ADEB N#CC1CCC(C(=O)O)CC1 13538954 KJZWYCAIEUYAIW-UHFFFAOYSA-N 153.181 1.401 30 40 ADEB N#Cc1ccc2[nH]c(=O)ccc2c1 21987143 WXORYMJWFSZLIB-UHFFFAOYSA-N 170.171 1.400 30 40 ADEB in-vitro N#Cc1cccc(S)c1 34368073 QXUOTIAFDYTLHW-UHFFFAOYSA-N 135.191 1.847 30 40 ADEB in-vitro N#Cc1ccc([C@@H]2CNCCO2)cc1 36965081 LKHDQLQIHUGGIF-NSHDSACASA-N 188.230 1.219 30 40 ADEB C=C(C)[C@H]1CCCCN1 72208002 INROORHAIKENKH-MRVPVSSYSA-N 125.215 1.705 30 40 ADEB Cc1nc(N(C)C)ccc1/C=N/O 72224138 WDDXZVFKZFDNON-UXBLZVDNSA-N 179.223 1.264 30 40 ADEB C=C[C@@H](CC=O)NC(=O)OC(C)(C)C 72481770 JMUPFNSOKZVKTF-QMMMGPOBSA-N 199.250 1.655 30 40 ADEB Cc1nc(C#N)ccc1F 85224171 WESOLAIEKVKOEO-UHFFFAOYSA-N 136.129 1.401 30 40 ADEB in-vitro CC(=O)/C=C/c1ncc(F)cn1 95704951 VKMOPTOXALINFF-NSCUHMNNSA-N 166.155 1.218 30 40 ADEB CC(=O)OC[C@@]1(CC#N)C[C@H]1F 98181774 YHYLUXSBVGFFLY-HTQZYQBOSA-N 171.171 1.191 30 40 ADEB O/N=C1\C=C/C(=N\O)c2ccccc21 104183431 NNQLCSNXVLMPOX-WGDLNXRISA-N 188.186 1.613 30 40 ADEB O=C(C=NO)Nc1ccccc1F 263628759 CTJRKAMDQGMILD-UHFFFAOYSA-N 182.154 1.224 30 40 ADEB C#Cc1ncnc2nc(C)c(C)nc12 685937272 GANUVXIOWVSPMJ-UHFFFAOYSA-N 184.202 1.018 30 40 ADEB CC(=O)Nc1[nH]cc(C)c1C#N 4050286 GOFQCDYQERPCAW-UHFFFAOYSA-N 163.180 1.153 30 40 ADEB CCCO/N=C\c1cccnc1 4577936 QNBOLLYOPCWBRB-FLIBITNWSA-N 164.208 1.842 30 40 ADEB C=CCCC[C@@H](O)C[C@H](C)O 5368227 BCYQTARIMBPDNP-DTWKUNHWSA-N 158.241 1.475 30 40 ADEB FC(F)(F)C[C@H]1CO1 8100986 KSAGWVJHDZAMEZ-VKHMYHEASA-N 126.077 1.338 30 40 ADEB in-vitro C#C[C@@](/C=C\Cl)(CC)OC(N)=O 8580501 FCCBKWLMYXVTGQ-SLGIHZDVSA-N 187.626 1.616 30 40 ADEB CCCn1cc(C)c(C#N)c1N 39135978 YXHGHIPMRPOBRH-UHFFFAOYSA-N 163.224 1.660 30 40 ADEB Cc1cc(N(C)C)ncc1CC#N 88189299 YEYUOWPIFKOKHW-UHFFFAOYSA-N 175.235 1.522 30 40 ADEB CC(=O)/C=C(\N)c1ccccc1 100254732 ALUVIKQZUFIJIW-YFHOEESVSA-N 161.204 1.575 30 40 ADEB O=[P+](O)[C@H](O)[C@H]1CC=CCC1 135870288 DFFCSGGDLGVQFC-BQBZGAKWSA-O 175.144 1.396 30 40 ADEB C=CCNC(=O)c1ccccc1C 1808048 MEVMXHUVOAANJA-UHFFFAOYSA-N 175.231 1.911 30 40 ADEB CN(C)C1CCC(C=O)CC1 2022084 OPWBMSWNRUZUGO-UHFFFAOYSA-N 155.241 1.306 30 40 ADEB NC(=S)N/N=C/[C@@H]1CC=CCC1 5612980 ZJKUICRLPHEVNO-VSUWBIFXSA-N 183.280 1.162 30 40 ADEB CCC(=O)[C@@H](C)S 32167692 TWOGJUHCCNLYPC-SCSAIBSYSA-N 118.201 1.284 30 40 ADEB endogenous,in-man C#C[C@@H](N)Cc1ccccc1 39250339 NWWUPXXMVARFJI-SNVBAGLBSA-N 145.205 1.190 30 40 ADEB C[C@H](C#N)c1ncccc1[N+](=O)[O-] 62720115 WXCDMNGVJYPLMB-ZCFIWIBFSA-N 177.163 1.617 30 40 ADEB C=CCOCC1(C)COC1 66309259 CDGGFIMPNCEPBA-UHFFFAOYSA-N 142.198 1.226 30 40 ADEB C/C=C/C(=O)C1(O)CCCCC1 100645124 DWXLSADEOVIYHM-QHHAFSJGSA-N 168.236 1.827 30 40 ADEB C=C1CCCN(Cc2nc(C)no2)C1 575606528 KXGPVIBIGCUMQG-UHFFFAOYSA-N 193.250 1.530 30 40 ADEB N#CCCOCC#Cc1ccccc1 3040383 XDHBCHYTSXOCSY-UHFFFAOYSA-N 185.226 1.968 30 40 ADEB CC(C)(C#CC(F)(F)F)CO 5380168 JOGRBIBBZZOLGY-UHFFFAOYSA-N 166.142 1.571 30 40 ADEB N#Cc1cccc2c1CCCN2 8699728 ZAEOGUPVWLRFEK-UHFFFAOYSA-N 158.204 1.916 30 40 ADEB C=C(C)[C@H]1CC[C@](C)(O)[C@@H](O)C1 14588855 WKZWTZTZWGWEGE-GUBZILKMSA-N 170.252 1.475 30 40 ADEB O=C1C=C(NC[C@H]2CCCO2)CCC1 22127120 KQLBSGWXXUSTKU-LLVKDONJSA-N 195.262 1.392 30 40 ADEB CN=C(N1CCCC1)N1CCCC1 83881774 PVEPMFPJZSFMSK-UHFFFAOYSA-N 181.283 1.164 30 40 ADEB CCOC(=O)[C@@H]1O[C@]1(C)[C@@H](C)CC 84324742 QSBDOKXNUREEBI-OYNCUSHFSA-N 186.251 1.753 30 40 ADEB C#C[C@@H](N)c1cccc([N+](=O)[O-])c1 85399469 IZEGKRABDHJJBI-SECBINFHSA-N 176.175 1.228 30 40 ADEB O=C[C@H]1CCN(Cc2ccncc2)C1 95098387 BMIIKDOJLGVHAQ-NSHDSACASA-N 190.246 1.102 30 40 ADEB N#CC[C@H](O)c1cccc(O)c1 95637010 BSJHQJLGKJHPTJ-VIFPVBQESA-N 163.176 1.339 30 40 ADEB N#Cc1cc(C(=O)O)cc2[nH]ccc12 96306891 UEYYLWAXGUNAKY-UHFFFAOYSA-N 186.170 1.738 30 40 ADEB in-vitro CC[C@@H](/C(C)=N/O)S(=O)(=O)CC 96524621 QDBVXTDZCCOSFE-DGUDBNDOSA-N 193.268 1.050 30 40 ADEB Fc1ccc2c(c1)[C@@H]1O[C@H]1C2 100235037 HOAZYOIJZQWYEB-IUCAKERBSA-N 150.152 1.822 30 40 ADEB N#Cc1cc(C(F)(F)F)n[nH]1 217736550 WOQWUIHMMIWEBQ-UHFFFAOYSA-N 161.086 1.300 30 40 ADEB O=C1OC/C(=C\c2ccccc2)C1=O 1676509 KXUOXAHBZQNAEU-RMKNXTFCSA-N 188.182 1.196 30 40 ADEB Brc1cc([C@H]2CO2)on1 34109522 UZUMNQDSSAUUHV-SCSAIBSYSA-N 189.996 1.508 30 40 ADEB C#Cc1cnn(CC(C)C)c1 39049636 OOGNLYBNSMQDQJ-UHFFFAOYSA-N 148.209 1.520 30 40 ADEB N#C[C@H]1CNC[C@H]1c1ccco1 238563342 PMZPTIWKADYAHB-JGVFFNPUSA-N 162.192 1.106 30 40 ADEB C#C[C@@H](NC1CSC1)C(C)(C)C 306528686 CCRKAIKHXPRORU-SECBINFHSA-N 183.320 1.739 30 40 ADEB N#CCCNCCc1ccccn1 2577767 YKOCKSCGHBSOCO-UHFFFAOYSA-N 175.235 1.127 30 40 ADEB COc1c(N)c(C)nc(Cl)c1C#N 12356519 GRUORQXCYIJATM-UHFFFAOYSA-N 197.625 1.506 30 40 ADEB C#CCNC(=O)c1ccc(C)c(C)c1 12909512 VWXOGWDGEKLQAA-UHFFFAOYSA-N 187.242 1.666 30 40 ADEB C=CCNc1ncccc1C(=O)O 19844512 WDIHOHTUZOCWRQ-UHFFFAOYSA-N 178.191 1.378 30 40 ADEB in-vitro N#C[C@H](C=O)c1ccc(F)cc1 22126374 BOLAQGFMRUSXJJ-MRVPVSSYSA-N 163.151 1.632 30 40 ADEB CS(=O)(=O)OCC1CCCC1 34724053 BIIWHJYKXOMZCF-UHFFFAOYSA-N 178.253 1.153 30 40 ADEB in-vitro CCc1cc(C#N)ccc1CO 66325907 WSNJZBSPUZABSU-UHFFFAOYSA-N 161.204 1.613 30 40 ADEB in-vitro OCC#Cc1cccc(F)c1F 69640113 SFNKPFHRWFUXOB-UHFFFAOYSA-N 168.142 1.309 30 40 ADEB C=CCOCC1(C#N)CCOCC1 85390501 HSQVTVWRKHFUIZ-UHFFFAOYSA-N 181.235 1.509 30 40 ADEB C1=CC[C@]2(CC[C@@H]3O[C@H]32)COC1 100254462 OBWLQGTWZQAKNG-AEJSXWLSSA-N 166.220 1.511 30 40 ADEB C=CCn1c(SC)nccc1=O 1569489 MQPXBGDKTLZAMN-UHFFFAOYSA-N 182.248 1.151 30 40 ADEB Cc1cc2c(cn1)C(=O)C=CC2=O 1668073 OUIOBPQZZYKMFY-UHFFFAOYSA-N 173.171 1.325 30 40 ADEB C=CCC(OC)(OC)OC 4204295 DJMXIXXFIFAPEC-UHFFFAOYSA-N 146.186 1.156 30 40 ADEB C=CCN1CCCSC1=S 5493443 UICYSIXKTMDAPI-UHFFFAOYSA-N 173.306 1.896 30 40 ADEB C#CCOc1cccc(C(=O)O)c1 9237027 HERILFFCDZRBMN-UHFFFAOYSA-N 176.171 1.397 30 40 ADEB O/N=C\C(Cl)(Cl)Cl 12417461 BVHZGCQCZRDLJR-BHQIHCQQSA-N 162.403 1.817 30 40 ADEB C[C@@H]1CCC[C@@]2(CO2)C1 55027012 WMHAWNWXMPALBK-SFYZADRCSA-N 126.199 1.966 30 40 ADEB COC(=O)NCCCCC#N 70650181 CGWUSLSXMSPPJK-UHFFFAOYSA-N 156.185 1.036 30 40 ADEB COC(=O)C[C@@H]1CCCC/C1=N/O 100468155 LATYIKMVHDGSFR-SGXDDJEGSA-N 185.223 1.570 30 40 ADEB CCOS(=O)(=O)C1CCCC1 1602569 BPKSZZQVTJYCBN-UHFFFAOYSA-N 178.253 1.295 30 40 ADEB N#CCCNCCc1ccccc1 2380327 LVHAIJJWSYXSLW-UHFFFAOYSA-N 174.247 1.732 30 40 ADEB in-vitro C=C(C)C#CC[C@H](O)CC 2390329 NKMIXYCYQYWHMC-SECBINFHSA-N 138.210 1.727 30 40 ADEB N#C[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C#N 18054942 BVUINRQJOVCWKW-OJOKCITNSA-N 146.193 1.696 30 40 ADEB C#CCN1C[C@@H](C)/C(=N/O)C[C@@H]1C 20790842 FZDDAQVLCVGNHV-KKKOKTMOSA-N 180.251 1.180 30 40 ADEB N#Cc1c(N)sc2c1CCSC2 32233585 FIVRDZOZCYROTQ-UHFFFAOYSA-N 196.300 1.991 30 40 ADEB c1cc([C@@H]2CO2)cs1 34497025 RQPYFYYXGMUXSG-LURJTMIESA-N 126.180 1.819 30 40 ADEB C=CS(=O)(=O)c1ccc(C#N)cc1 35322369 WOZYEFAAGSUPPO-UHFFFAOYSA-N 193.227 1.475 30 40 ADEB in-vitro N#CC1CCN(C(=O)C2CCC2)CC1 70212662 WRXCCABZGJKQDE-UHFFFAOYSA-N 192.262 1.549 30 40 ADEB O=C[C@H]1CCCC[C@H]1F 77993735 BSQTUOCPEPTVSQ-RNFRBKRXSA-N 130.162 1.714 30 40 ADEB C=C[C@H](N)c1ccccc1OC 83126249 LHCHYYIHARJJIL-VIFPVBQESA-N 163.220 1.881 30 40 ADEB COCC1(C#N)CC2(CC2)C1 96526973 LMCBKVWGNQMNHC-UHFFFAOYSA-N 151.209 1.717 30 40 ADEB CC(C)Oc1ccc(CO)cc1C#N 117528102 KCFIKXHVSCPGQF-UHFFFAOYSA-N 191.230 1.838 30 40 ADEB C=C(C)C[C@@]1(C)C(=O)CC[C@H]1O 1591046 RGXMRVWAYISLTG-PSASIEDQSA-N 168.236 1.683 30 40 ADEB C=CCNC(=O)CCC(=O)OC(C)C 3668078 DEYWKQNKDIPRJK-UHFFFAOYSA-N 199.250 1.020 30 40 ADEB CC#CCOc1cncc(C)n1 224078607 LTGRTBZPPUAWIA-UHFFFAOYSA-N 162.192 1.187 30 40 ADEB CSc1nc(C#N)c(N)s1 1585848 RZIOKTGKBOUNJZ-UHFFFAOYSA-N 171.250 1.319 30 40 ADEB O=C(O)C#Cc1cccc([N+](=O)[O-])c1 1600345 LOZNNNHOSZGZOD-UHFFFAOYSA-N 191.142 1.031 30 40 ADEB in-vitro C=CCNC(=O)c1cc(C2CC2)on1 2497955 VKRJHAWLJHGQJR-UHFFFAOYSA-N 192.218 1.468 30 40 ADEB CC(C)Nc1ccc(N)cc1C#N 41020274 AOEJKCNTNKHLLQ-UHFFFAOYSA-N 175.235 1.961 30 40 ADEB Cc1ccc(C#N)n1CCCC(=O)O 78405564 XPUTVPCOYIRJCQ-UHFFFAOYSA-N 192.218 1.533 30 40 ADEB C=CCN1CCc2cc(N)ccc2C1 90750616 VPFQVSORVQNFIV-UHFFFAOYSA-N 188.274 1.813 30 40 ADEB N#Cc1ccccc1-n1cccc1CO 223740043 ALFOWFHOLIPAFF-UHFFFAOYSA-N 198.225 1.841 30 40 ADEB Cn1nc(O)c2ccc(C#N)cc21 225772872 DZYITJDWIRRPHS-UHFFFAOYSA-N 173.175 1.151 30 40 ADEB COCC(=O)c1cccc(C#N)c1 261331442 VFANXNIECFVESA-UHFFFAOYSA-N 175.187 1.387 30 40 ADEB C=CCn1nc(C2CC2)ccc1=O 306148261 AMPLIMQJYLGSQJ-UHFFFAOYSA-N 176.219 1.307 30 40 ADEB CCOC1=C(C)C(=O)[C@H]1C 5064347 ITAIXMFAMYVLCY-RXMQYKEDSA-N 140.182 1.516 30 40 ADEB C=CC(=O)C=C(C)C 34573247 DNSNCSDSZVRBSO-UHFFFAOYSA-N 110.156 1.708 30 40 ADEB N#C[C@@H](CCO)c1ccccc1 49804747 LVAIYYXXKDXSAM-SNVBAGLBSA-N 161.204 1.676 30 40 ADEB Cc1cc(F)ncc1C#N 66322834 QFXREOQLNIVKPE-UHFFFAOYSA-N 136.129 1.401 30 40 ADEB CO[C@]12C=C[C@H](CC1)C[C@H]2C#N 95891362 XQFSLPUVWRXWSQ-KXUCPTDWSA-N 163.220 1.881 30 40 ADEB O=CC(C=O)c1nc2ccccc2[nH]1 100177065 QGYYFDCJOLNJTI-UHFFFAOYSA-N 188.186 1.044 30 40 ADEB in-vitro N#C[C@@H]1CCc2cnoc2C1 260533676 RVAUDRVOQZKPJQ-ZCFIWIBFSA-N 148.165 1.303 30 40 ADEB C/C(=C/C(C)C)[C@](C)(C#N)C(N)=O 1714764 AFLFTMVNGUBXPM-NVDWLVSRSA-N 180.251 1.604 30 40 ADEB C1C[C@H]2O[C@@H]2CC[C@@H]2O[C@@H]12 4261821 USGYMDAUQBQWFU-KVFPUHGPSA-N 140.182 1.095 30 40 ADEB CC1(C)[C@H](C#N)[C@H]1CC#N 4765644 QLNSVLDXUKIGLW-RNFRBKRXSA-N 134.182 1.696 30 40 ADEB N#CCN1CCc2ccccc2C1 19478489 GPKIELSFWJGBHA-UHFFFAOYSA-N 172.231 1.568 30 40 ADEB in-vitro C[C@H]1CCC[C@@]2(CO2)C1 55027015 WMHAWNWXMPALBK-YUMQZZPRSA-N 126.199 1.966 30 40 ADEB COc1ccc(C(=O)[C@@H](F)C#N)cc1 63110855 VOQAUBMZINIKIQ-VIFPVBQESA-N 193.177 1.740 30 40 ADEB in-vitro C=CCNC(=O)N1CCC12CCC2 72312655 XPRXOYMWZPJINZ-UHFFFAOYSA-N 180.251 1.510 30 40 ADEB COc1ccc(OC)c(/C=N/O)c1 100237449 PJDJPYGFERKCDR-UXBLZVDNSA-N 181.191 1.512 30 40 ADEB in-vitro Cc1cc(C#N)c(C)cc1N 104563803 YVVXDBACUPMBDH-UHFFFAOYSA-N 146.193 1.757 30 40 ADEB CC[C@H](O)C/N=C/c1ccccc1 212421082 GPRHCHKXFULBHF-SERMCNLOSA-N 177.247 1.876 30 40 ADEB CC(=O)c1ccc(O)c(C#N)c1 2581339 KKWTUSTUKXYQHP-UHFFFAOYSA-N 161.160 1.466 30 40 ADEB N#Cc1cccc2c1C(=O)C2 3848075 OHBXHQPJLCLKGU-UHFFFAOYSA-N 143.145 1.297 30 40 ADEB CC1=[N+](CCC#N)CC(C)(C)C1 4713456 ZKYXGMKTIGMMGT-UHFFFAOYSA-N 165.260 1.803 30 40 ADEB N#Cc1cnc(O)c(Br)c1 22995838 NCIBXYJEJGGUFF-UHFFFAOYSA-N 199.007 1.421 30 40 ADEB in-vitro Cc1n[nH]c(SCCCC#N)n1 41042119 OVZLQLVIXPICGR-UHFFFAOYSA-N 182.252 1.509 30 40 ADEB C[C@@H]1C[C@H](C=O)CCO1 75522929 NPRLTZBYFRFJBB-RNFRBKRXSA-N 128.171 1.000 30 40 ADEB O/N=C/c1ccnc(C(F)(F)F)c1 85395450 XAAKIZJUUMLOJW-UUILKARUSA-N 190.124 1.909 30 40 ADEB O=C(CCC1CCCC1)NC[C@H]1CO1 95096871 LNJBGWQRLOWTMA-JTQLQIEISA-N 197.278 1.472 30 40 ADEB O=C[C@H]1C=Nc2ccccc21 100644017 SJHFQCLQTRZSFN-SSDOTTSWSA-N 145.161 1.685 30 40 ADEB Cc1ccc(C(=O)/C=C/N(C)C)o1 3110946 XWBWCQRTMKRLQZ-VOTSOKGWSA-N 179.219 1.846 30 40 ADEB CC(C)=CCC/C(C)=N/N=C(N)N 17013554 WQYNMQRHTCVTSP-XYOKQWHBSA-N 182.271 1.382 30 40 ADEB N#Cc1c(Cl)ccc([N+](=O)[O-])c1N 20857786 GKTGWWMZIOEBPX-UHFFFAOYSA-N 197.581 1.702 30 40 ADEB C=C(C)c1nc(C(=O)O)co1 21989918 WQQJFKWCJKGJSD-UHFFFAOYSA-N 153.137 1.406 30 40 ADEB C#CCN(C)c1ccccc1 32188564 SSRKOCVLSMLKKY-UHFFFAOYSA-N 145.205 1.756 30 40 ADEB in-vitro CC(C)OCC[C@@](C)(N)C#N 45208279 MIGNBGGQKTZFOY-MRVPVSSYSA-N 156.229 1.042 30 40 ADEB C[C@H](C#N)CNC(=O)c1ccccc1 54157192 AWGRQXJTSPUZDZ-SECBINFHSA-N 188.230 1.576 30 40 ADEB in-vitro C[C@@H](C#N)C1(C)CC1 87365129 MKIUUSTYUSWCDC-LURJTMIESA-N 109.172 1.946 30 40 ADEB CC(=O)c1cccc(CC=O)n1 89629961 RDDXQXMRMQJHLD-UHFFFAOYSA-N 163.176 1.026 30 40 ADEB COc1cc(F)c(C#N)cc1[N+](=O)[O-] 97447158 KEYANZYPFKFZGG-UHFFFAOYSA-N 196.137 1.614 30 40 ADEB N#Cc1ccc(NC=S)cc1 98181721 NORUHBWZJHZZBT-UHFFFAOYSA-N 162.217 1.927 30 40 ADEB CC(=N\O)/C(=N\O)c1ccc(O)cc1 104095677 VKQARVDMEPJTLO-BBYAVRKXSA-N 194.190 1.421 30 40 ADEB CCn1ncc2c1CC[C@@H](C#N)C2 219466765 YPGUYPPKOATRNS-MRVPVSSYSA-N 175.235 1.531 30 40 ADEB CCCCC/C=N\NC(N)=S 4990866 HBFINPJRJWIHIF-TWGQIWQCSA-N 173.285 1.386 30 40 ADEB O=CCCc1cccc(F)c1 39088485 ATQGROSNBHFTLF-UHFFFAOYSA-N 152.168 1.957 30 40 ADEB O/N=C/c1ccc(N2CCCC2)nc1 72225424 VPLGKCJBIUCJQX-XYOKQWHBSA-N 191.234 1.490 30 40 ADEB N#CCCC(=O)c1ccncc1 1761521 UTISRGMYIPHHBR-UHFFFAOYSA-N 160.176 1.568 30 40 ADEB C=CCn1c(C)cc(C(=O)O)c1C 36333653 OHEXFYBKAAVMJS-UHFFFAOYSA-N 179.219 1.989 30 40 ADEB CC(C)=NNc1ccc(Cl)nn1 39271414 HMNOCJXHKDGAMF-UHFFFAOYSA-N 184.630 1.938 30 40 ADEB O=C(O)CO/N=C/c1ccc(F)cc1 68892602 HFMNVUQGFFDJML-VZUCSPMQSA-N 197.165 1.261 30 40 ADEB Cc1ccc(C[C@@H](C#N)CO)o1 85395028 PCCBTZOWFPSJCQ-QMMMGPOBSA-N 165.192 1.263 30 40 ADEB Cc1ccncc1CCC=O 85442674 KEZHLGAPFPFBRR-UHFFFAOYSA-N 149.193 1.522 30 40 ADEB Cn1cccc1C1(C#N)CC1 95094284 CXXOYZSURUYQEX-UHFFFAOYSA-N 146.193 1.580 30 40 ADEB CCS(=O)(=O)CC1(C#N)CCC1 96532042 YPKJLXJCFMVVOQ-UHFFFAOYSA-N 187.264 1.115 30 40 ADEB CC(=N/O)/C(=N\O)c1ccc(O)cc1 104095682 VKQARVDMEPJTLO-BZLPTDEHSA-N 194.190 1.421 30 40 ADEB CC(C)N1CC[C@@H]([C@@H]2CO2)C1 217533401 WGCBTXWXXZKRSN-BDAKNGLRSA-N 155.241 1.116 30 40 ADEB CC1(C)[C@@H]2CC[C@@]1(C(=O)O)/C(=N/N)C2 217614312 VBNBJQDYGSFMMN-UHYVVFJOSA-N 196.250 1.212 30 40 ADEB COCCn1c(C#N)cc(N)c1Cl 225890366 QMOPMZWIGPDBHT-UHFFFAOYSA-N 199.641 1.242 30 40 ADEB N#Cc1ccnc2ccncc12 306550868 HRZBGFPVZBKROK-UHFFFAOYSA-N 155.160 1.501 30 40 ADEB C[C@]1(C#N)CC[C@@H](N)CC1 953078913 YGYJKSYPGFXNGC-OCAPTIKFSA-N 138.214 1.418 30 40 ADEB C=CCOC(=O)[C@H](CC=C)C(C)=O 5712524 HSOONMNVUKOHJZ-SECBINFHSA-N 182.219 1.497 30 40 ADEB O/N=C/c1cc2c(cc1Cl)OCO2 8376350 KPBGAKINUBWYNK-XCVCLJGOSA-N 199.593 1.877 30 40 ADEB N/C(CCCc1ccccc1)=N\O 19398138 FWWXQZGRILOAFP-UHFFFAOYSA-N 178.235 1.756 30 40 ADEB in-vitro COC(=O)COc1cccc(C#N)c1 19436825 WAZLWGYQPXUDIN-UHFFFAOYSA-N 191.186 1.110 30 40 ADEB COc1ccc(CCC=O)cc1OC 19682837 PAYWTSIBCDFXGE-UHFFFAOYSA-N 194.230 1.835 30 40 ADEB COc1ccccc1[C@@H](N)C#N 19989576 JBDLBUGZAALGCY-QMMMGPOBSA-N 162.192 1.219 30 40 ADEB in-vitro CC(C)CCC(=O)CC#N 20385254 BUPRCEKJTFLQCK-UHFFFAOYSA-N 139.198 1.905 30 40 ADEB N=C(N)N/N=C\C=C\c1ccccc1 31658789 ZIXIIJQSFSAZOL-XOHVCTMJSA-N 188.234 1.169 30 40 ADEB N#CC12CC1(Cl)C2 39422839 OVSLTIVJEFPORJ-UHFFFAOYSA-N 113.547 1.281 30 40 ADEB C[C@H]1C[C@@H](C#N)CCO1 69857776 FXTMJUSPCNZIDP-BQBZGAKWSA-N 125.171 1.325 30 40 ADEB in-vitro O/N=C(Cl)/C(Cl)=N/O 100439885 KTQVJAPIQPIIPF-IOBHVTPZSA-N 156.956 1.039 30 40 ADEB CCc1nc(SC)nc(N)c1C#N 225891269 XGYNXKATOCCNPB-UHFFFAOYSA-N 194.263 1.215 30 40 ADEB CCCc1ccc(C#N)n1C 226025540 VRGPYOHJVQFVNW-UHFFFAOYSA-N 148.209 1.849 30 40 ADEB CC[C@H](C=O)CCOC 575422811 JAXICJRALFGWKG-ZETCQYMHSA-N 130.187 1.248 30 40 ADEB C#C[C@@](C)(O)CCC 1235106 DTGUZRPEDLHAAO-SSDOTTSWSA-N 112.172 1.171 30 40 ADEB CCn1c(C)cc(C)c(C#N)c1=O 1423936 PZDDLFYODDQVRM-UHFFFAOYSA-N 176.219 1.357 30 40 ADEB in-vitro C#CCSc1ncnc2[nH]cnc12 4257485 XUTFGQCVGBZCJL-UHFFFAOYSA-N 190.231 1.078 30 40 ADEB C#C[C@H](O)c1ccc([N+](=O)[O-])cc1 5112425 PDUTVNAUVBKDTF-VIFPVBQESA-N 177.159 1.261 30 40 ADEB N#Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1 37380800 FTHLUIBYGIBEIZ-ZJUUUORDSA-N 187.198 1.746 30 40 ADEB O/N=C/c1cc(F)ccc1F 39088716 DFMUWVCMTIGSEE-ONNFQVAWSA-N 157.119 1.773 30 40 ADEB CC(F)(F)C#N 43465347 RYWQXEUNSACTBO-UHFFFAOYSA-N 91.060 1.165 30 40 ADEB in-vitro O=C1C=CC2(CCOCC2)CC1 74942283 SWFLJBVLNHOYOI-UHFFFAOYSA-N 166.220 1.702 30 40 ADEB in-vitro C#Cc1ccnc(OC)c1 95761437 PDGGEISQQSILHC-UHFFFAOYSA-N 133.150 1.072 30 40 ADEB N#C[C@H](/N=N\c1ccccc1)C(N)=O 100435724 ITCMBSPLLVBGBV-XBFWFABISA-N 188.190 1.148 30 40 ADEB C=CCOc1ncc(Cl)cn1 196111262 AKPJDJVFUMMXIX-UHFFFAOYSA-N 170.599 1.695 30 40 ADEB CC1(C)[C@H]2CC[C@]1(C(=O)O)/C(=N/N)C2 217614563 VBNBJQDYGSFMMN-RVNOMMAISA-N 196.250 1.212 30 40 ADEB CCC1(C)C(C#N)(C#N)C1(C#N)C#N 294589 RCQUCCNRYJPYCP-UHFFFAOYSA-N 184.202 1.483 30 40 ADEB N/N=C(/c1ccccc1)c1ccccn1 1677168 NPIHYGZWEUGMNG-QINSGFPZSA-N 197.241 1.793 30 40 ADEB C/C=C(C)/C=N/NC 5371598 MTFZGJGCVGDCQI-HLQBBKRNSA-N 112.176 1.158 30 40 ADEB CCCCN(C)CC#N 19515190 AYIYDBTYVKGXAE-UHFFFAOYSA-N 126.203 1.242 30 40 ADEB N#CCOc1cccc(CN)c1 37509557 FUULSSNQYAQVTR-UHFFFAOYSA-N 162.192 1.048 30 40 ADEB in-vitro SCCCNc1ncccn1 62151952 ZHKFYGOHFHQWSI-UHFFFAOYSA-N 169.253 1.208 30 40 ADEB C=C[C@@H](N)c1ccc(OC)cc1 83146588 SWNFCVOTDIIIKH-SNVBAGLBSA-N 163.220 1.881 30 40 ADEB CC(=O)SC[C@@]1(CC#N)C[C@@H]1F 98181775 QSVAQHBBEDQVCZ-JGVFFNPUSA-N 187.239 1.908 30 40 ADEB CN(C)c1ccc(C=NO)cc1 252364674 UJYKADYTQMVUAG-UHFFFAOYSA-N 164.208 1.561 30 40 ADEB N#C[C@@H]1CSCCS1 159878 DNXUGUHLOJHQLS-RXMQYKEDSA-N 145.252 1.359 30 40 ADEB in-vitro C#CCOc1ccccc1O 1639886 XSFWCIBEJZADAF-UHFFFAOYSA-N 148.161 1.404 30 40 ADEB in-vitro Cc1ccccc1NC(=O)CS 5007884 TVBOSLXNNWWFEN-UHFFFAOYSA-N 181.260 1.863 30 40 ADEB O=CC[C@H]1CCCOC1 78676396 AFVRMQAWHRPFBQ-SSDOTTSWSA-N 128.171 1.002 30 40 ADEB in-vitro CO/N=C1\C[C@H]2CC[C@H]1[C@H]2C(=O)O 252514082 BCVZNUBKLMBCHT-UWPFQNAPSA-N 183.207 1.120 30 40 ADEB c1ccc2c(c1)C[C@H]1O[C@@H]21 1433171 UKGCFMYYDATGNN-BDAKNGLRSA-N 132.162 1.683 30 40 ADEB in-vitro CCOS(=O)(=O)CC(C)(C)C 1602570 QACOAEFYKTWQIE-UHFFFAOYSA-N 180.269 1.399 30 40 ADEB CC(=O)c1ccc(C#N)nc1 14981999 XKHZUBPLEFQIEM-UHFFFAOYSA-N 146.149 1.156 30 40 ADEB O=C(O)C#Cc1cccs1 32005689 XOLCGOHVBZMILJ-UHFFFAOYSA-N 152.174 1.184 30 40 ADEB in-vitro O[C@@H](CS)c1ccccc1 32625175 GADYZKYNBSDWMQ-QMMMGPOBSA-N 154.234 1.650 30 40 ADEB in-vitro C#CCC(OCC)OCC 34617648 YIUIBFPHUMLIBP-UHFFFAOYSA-N 142.198 1.409 30 40 ADEB COc1ccc(C#CCCO)cc1F 37470665 YWVPAIOJRAEBHD-UHFFFAOYSA-N 194.205 1.568 30 40 ADEB CC(C)Cn1cccc(C#N)c1=O 49805343 QDGKPFKTFXLSGG-UHFFFAOYSA-N 176.219 1.376 30 40 ADEB C=CCOCC1(C#N)CCC1 85390320 QGQSEKQVYHSFGT-UHFFFAOYSA-N 151.209 1.883 30 40 ADEB C=CCNc1nccnc1Cl 96530011 PBXJQQUTIXOQMK-UHFFFAOYSA-N 169.615 1.728 30 40 ADEB C=CC[N+]1(C)C[C@H](C)C(=O)C[C@H]1C 500872 PBLAJCVHPRXGKV-YPBKCWQDSA-N 182.287 1.616 30 40 ADEB C=CC[C@H](O)[C@H](C)CC 2166527 MQPXBYVFQKTJJZ-SFYZADRCSA-N 128.215 1.970 30 40 ADEB O=[N+]([O-])c1cccc(/C=N/CCO)c1 3200646 WHKRUKVLSZZKOY-JXMROGBWSA-N 194.190 1.006 30 40 ADEB N#C[C@H]1CCCCO1 5425917 LNHZORZALMMUQW-ZCFIWIBFSA-N 111.144 1.079 30 40 ADEB N#Cc1ccccc1NC(N)=O 12505287 QUAYEHVOVRZTOO-UHFFFAOYSA-N 161.164 1.049 30 40 ADEB in-vitro C=C(C)[C@H]1CC(=O)[C@@]2(C)O[C@H]2C1 17027267 YGMNGQDLUQECTO-UJNFCWOMSA-N 166.220 1.699 30 40 ADEB CC1(C)[C@]2(C)CC[C@@]1(C#N)[C@H](O)[C@@H]2O 85398694 QQUXIOXOVHYTLZ-SCVMZPAESA-N 195.262 1.058 30 40 ADEB C=C(C)[C@H]1C[C@H](O)[C@@]2(C)O[C@@H]2C1 104208935 OOALTXSJGCZLBF-AXTSPUMRSA-N 168.236 1.491 30 40 ADEB C1=C[C@@H]2O[C@@H]2C=C/C=C/1 104340282 ARPXTOVKVYWOBH-CMAOPXATSA-N 120.151 1.436 30 40 ADEB COC(=O)c1cccc(Cl)c1C#N 104458801 LAEKWGYLESVYHG-UHFFFAOYSA-N 195.605 1.998 30 40 ADEB COc1ccc([C@@H](CC#N)NN)cc1 104563458 WRTONKHMKMADCL-SNVBAGLBSA-N 191.234 1.113 30 40 ADEB CC(=O)Oc1c(C)cccc1C#N 218717458 SNGKYTAQJYLCFH-UHFFFAOYSA-N 175.187 1.792 30 40 ADEB SCc1ncn2ccccc12 225746032 LTAXJFDZTVBUOK-UHFFFAOYSA-N 164.233 1.764 30 40 ADEB C=CCOc1cncc(C)n1 585652374 ZAMKTELWPQMVHU-UHFFFAOYSA-N 150.181 1.350 30 40 ADEB C=C1CC[N+]2(C)CCC[C@@H]12 1752841 QVKQRPMAQKAUOX-RGURZIINSA-N 138.234 1.555 30 40 ADEB FC(F)(Br)C[C@H]1CO1 4329261 OBLLJROOZRSJJK-VKHMYHEASA-N 186.983 1.763 30 40 ADEB CCC/C=N\Nc1nc(C)cc(=O)[nH]1 17354012 SCUVALLYEMXGDP-YHYXMXQVSA-N 194.238 1.276 30 40 ADEB CNC(=S)N/N=C/c1ccccc1 18007035 SIYNDOCHTZFIRQ-YRNVUSSQSA-N 193.275 1.114 30 40 ADEB N#C[C@H](N)c1cccc(F)c1 21949038 MEMUVHAYYFDVIW-QMMMGPOBSA-N 150.156 1.349 30 40 ADEB in-vitro C=C(CO)c1ccc(OC)cc1 36419853 JHKXPSPXZHFHTP-UHFFFAOYSA-N 164.204 1.701 30 40 ADEB CSc1cccc(C#N)n1 39050278 JMNGTNRWRCAIEH-UHFFFAOYSA-N 150.206 1.675 30 40 ADEB in-vitro CC(C)(C)C/N=C(/N)NC1CC1 52043487 OHCDJZWSQMLQKY-UHFFFAOYSA-N 169.272 1.099 30 40 ADEB C#CCC1CCNCC1 72231486 STZDXUXQXGQAHH-UHFFFAOYSA-N 123.199 1.009 30 40 ADEB COc1ccccc1[C@@H]1C[C@@H]1C=O 75422238 WFXGBKHPIHWDNX-PSASIEDQSA-N 176.215 1.998 30 40 ADEB CC(C)[C@H]1CCCCN1C[C@@H]1CO1 96510185 SBHSAOHTBRBYPS-GHMZBOCLSA-N 183.295 1.896 30 40 ADEB O=C(O)C1C[C@@H]2CC[C@@H](C1)C2=NO 103708081 IXOSXXKNWHHVHV-WABBHOIFSA-N 183.207 1.337 30 40 ADEB CC(=NO)C(F)(F)F 252586437 QBGAUYNVSUJLTH-UHFFFAOYSA-N 127.065 1.399 30 40 ADEB CC1(C)[C@H]2CC[C@]1(C)/C(=N/O)[C@H]2N 306580281 OGTKYQNLHJRKMD-CEQKYHGHSA-N 182.267 1.600 30 40 ADEB Cc1nnc(Cl)c(C#N)c1C 1577995 AOOOVEFJANVAOL-UHFFFAOYSA-N 167.599 1.619 30 40 ADEB in-vitro SCc1cccnc1 3631637 MBXKCLHOVPXMCJ-UHFFFAOYSA-N 125.196 1.511 30 40 ADEB in-vivo C/C(=N\NC(=N)N)c1ccc(F)cc1 4758765 GGDSOBGHZGCGGX-AWNIVKPZSA-N 194.213 1.033 30 40 ADEB C=C(CO)C[C@H](O)c1ccccc1 5600804 QRCPASPJZSIBLY-NSHDSACASA-N 178.231 1.659 30 40 ADEB CC/C(C)=N/NC(=N)N/N=C(\C)CC 19899160 KIWKTSYNMNRQCX-MKICQXMISA-N 197.286 1.672 30 40 ADEB C=CCN(CC=C)CC1CCNCC1 21949552 LFUILODWQYVZIL-UHFFFAOYSA-N 194.322 1.660 30 40 ADEB CCCC#C[C@H](C)O 39343418 AGSTXVGLHQAXQK-ZETCQYMHSA-N 112.172 1.171 30 40 ADEB N#Cc1nc(-c2ccncc2)[nH]c1C#N 72284275 XCXUKZHRUZJBCO-UHFFFAOYSA-N 195.185 1.215 30 40 ADEB O/N=C1/C=CC=C2C=NC=C[C@H]21 97757563 KYGAVXLDFAZMPU-IDTVXWRCSA-N 160.176 1.527 30 40 ADEB Cc1ccc(C)c(NC(=O)C#N)c1 104237116 PGGJKNISLYNZAE-UHFFFAOYSA-N 174.203 1.766 30 40 ADEB Cc1cc(C=NO)cc(C)c1O 252369967 JLTKKUAUWZPQSQ-UHFFFAOYSA-N 165.192 1.817 30 40 ADEB Cc1nn(C)c(Cl)c1/C=N/O 38057 SQVKQHOYAXLRET-FPYGCLRLSA-N 173.603 1.190 30 40 ADEB in-vitro C#C[C@@]1(O)CCN(C(C)(C)C)C[C@@H]1C 1064251 ULFVSNXPAQBNDD-CMPLNLGQSA-N 195.306 1.491 30 40 ADEB C=CCSC(C)=O 1611273 MIRAUQNBKACECA-UHFFFAOYSA-N 116.185 1.452 30 40 ADEB C=C(C)S(=O)(=O)c1ccccc1 1617509 FMHMOKZHQNPDGO-UHFFFAOYSA-N 182.244 1.994 30 40 ADEB C=C(C)CN(C#N)CC(=C)C 1631381 POUGGPUFFIIKHC-UHFFFAOYSA-N 150.225 1.922 30 40 ADEB C=CCOCCOCCC#N 1729714 RUDATSQJEJTDEW-UHFFFAOYSA-N 155.197 1.119 30 40 ADEB C/C(=N\O)[C@]1(C)CC=CC[C@@H]1CO 12417351 IYPIPQDPNQYIIH-PCYIOHOOSA-N 183.251 1.801 30 40 ADEB C=CCNC(=O)CSC1CCCC1 41365689 RALQTAOAKCQENO-UHFFFAOYSA-N 199.319 1.964 30 40 ADEB Cc1cc(N)nc(SCCC#N)n1 48303555 BDERDSWIDJTRBE-UHFFFAOYSA-N 194.263 1.373 30 40 ADEB CCOC(=O)C1(C#N)CCC(=O)CC1 75597774 UBUONYTUWUVYLJ-UHFFFAOYSA-N 195.218 1.203 30 40 ADEB C1=C[C@H]2C3C1C=C[C@H]3[C@H]1O[C@@H]21 101138513 PJERZLSMZRIHRP-HZKDSIJFSA-N 146.189 1.372 30 40 ADEB CCn1c(C#N)cc(N)c1Cl 225889798 ATPGMIRFQXHYOP-UHFFFAOYSA-N 169.615 1.615 30 40 ADEB N#CC12CCC(CO)(CC1)C2 306145298 AUSDCVUCXPYSPK-UHFFFAOYSA-N 151.209 1.453 30 40 ADEB N#CC12CC3CC1(C#N)CC3C2 336220 LYQFBZQPMDFEBR-UHFFFAOYSA-N 158.204 1.840 30 40 ADEB C#CCCCC=C 2556445 SPWJYVWGTHWHOX-UHFFFAOYSA-N 94.157 1.976 30 40 ADEB C=CCNc1nc(C)nc(N=[N+]=[N-])n1 12436530 VXMZFLHVEAADRQ-UHFFFAOYSA-N 191.198 1.720 30 40 ADEB C=C[C@](C)(O)CNCc1ccccc1 26897908 RSULUGSUEKOWOT-LBPRGKRZSA-N 191.274 1.713 30 40 ADEB C=CCN(CC=C)C[C@@H](N)CCC 36873486 AJSGFQQAHRYCPT-NSHDSACASA-N 182.311 1.788 30 40 ADEB CC[C@@H](C#N)C(=O)c1ccncc1 36915892 YTDHPUWHBPPIML-QMMMGPOBSA-N 174.203 1.814 30 40 ADEB C=C(CC)[C@@H](C)N 72207785 DVPIGELGCAUTEZ-ZCFIWIBFSA-N 99.177 1.300 30 40 ADEB Cc1ccc([N+](=O)[O-])cc1/C=N/O 72232674 NADSJAKWDBCXED-WEVVVXLNSA-N 180.163 1.711 30 40 ADEB CCCCC#CCCCO 85221162 DYDPXSLCSHFAAP-UHFFFAOYSA-N 140.226 1.953 30 40 ADEB CCc1nn(CC(C)C)c(N)c1C#N 87503498 OVXGAEHEFWRMHD-UHFFFAOYSA-N 192.266 1.555 30 40 ADEB CC1(C)CNCc2cc(C#N)ccc21 91365927 YQXWBOUWNWBGRS-UHFFFAOYSA-N 186.258 1.939 30 40 ADEB C#CCCC[C@@H]1C[C@H]1O 207584804 NLHROWOWTHQMEZ-HTQZYQBOSA-N 124.183 1.171 30 40 ADEB Cc1cc(O)nc(NN=CC(C)C)n1 254409031 TXSXLZCDJHTVGF-UHFFFAOYSA-N 194.238 1.544 30 40 ADEB CC[C@H](C=O)[C@H](O)C(C)C 1673580 BAZLGOXNXOSVHC-HTQZYQBOSA-N 144.214 1.228 30 40 ADEB CCOc1ccc(CC=O)cc1 2581171 CFFUTUSXYUPKSJ-UHFFFAOYSA-N 164.204 1.827 30 40 ADEB C=CC[C@H](NC[C@@H](C)O)C(C)C 3882397 AMIFYBJJDWGDDG-ZJUUUORDSA-N 171.284 1.558 30 40 ADEB COc1cccc([C@@H](C#N)N(C)C)c1 19934307 SXWCKQLCVWHVCF-LLVKDONJSA-N 190.246 1.821 30 40 ADEB OCC#Cc1ccc(F)cc1F 22203395 ZGTMQVAFNNOFAI-UHFFFAOYSA-N 168.142 1.309 30 40 ADEB CC1(C)SCC[C@H]1C=O 33369660 MTBZAAPXOYEIAE-LURJTMIESA-N 144.239 1.717 30 40 ADEB C#CCNc1nccs1 34513534 LCCRDGYJMCVCDL-UHFFFAOYSA-N 138.195 1.188 30 40 ADEB in-vitro CCOc1ccc(C#CCCO)cc1 37470417 ZQDGDTAMXCEWJV-UHFFFAOYSA-N 190.242 1.819 30 40 ADEB C=CCC1(C(=O)OC)CC1 39087218 AJYOGWLOEUBATE-UHFFFAOYSA-N 140.182 1.516 30 40 ADEB CC(=O)c1cc(C#N)c[nH]1 39275157 YDLGEEKPFZUAPP-UHFFFAOYSA-N 134.138 1.089 30 40 ADEB CCOc1ccc(C#N)nc1C 71256503 ZOBZTLMOUWGLEZ-UHFFFAOYSA-N 162.192 1.660 30 40 ADEB CC[C@H]1OCC[C@@H]1C=O 75523138 BIWHGSNZVKXHSK-RNFRBKRXSA-N 128.171 1.000 30 40 ADEB N#Cc1cccc(C2CC2)n1 82409208 FPITYCFBGRGUDZ-UHFFFAOYSA-N 144.177 1.831 30 40 ADEB COCCCn1cccc1C#N 160455745 XQVMWQKWABGVOQ-UHFFFAOYSA-N 164.208 1.396 30 40 ADEB C=CCOCO[C@H](C)C(=O)OCC 2042880 LXOXDFZXGHISSN-MRVPVSSYSA-N 188.223 1.115 30 40 ADEB N#Cc1ccc(N2N=N2)cc1 3845422 AWVXEDOBHSMZLV-UHFFFAOYSA-N 144.137 1.660 30 40 ADEB CC(C)=NNC(=S)NC(C)(C)C 4194322 KOAJGBHFXPAKRJ-UHFFFAOYSA-N 187.312 1.645 30 40 ADEB C=CCNC(=O)c1cccn1CC=C 6562644 QEUDKTFDMDLRMS-UHFFFAOYSA-N 190.246 1.590 30 40 ADEB Cc1cccc2cc(C#N)c(=O)[nH]c12 11956321 QLDIMMMSCSYOJQ-UHFFFAOYSA-N 184.198 1.708 30 40 ADEB Cc1ccccc1[C@@](C)(N)C#N 19260511 WPNWINWCFQLIRF-JTQLQIEISA-N 160.220 1.693 30 40 ADEB COc1cc(C#N)c(OC)cc1C#N 75578323 PKLOSECFAMYVCD-UHFFFAOYSA-N 188.186 1.447 30 40 ADEB N#Cc1c[nH]c(-c2ccccc2)n1 81144973 VDTBNINWTLTCFW-UHFFFAOYSA-N 169.187 1.948 30 40 ADEB O=C1C=CC(=O)[C@@H]2[C@@H]3C=C[C@H](CC3)[C@@H]12 104083610 RVYRSLQPTCIBMM-FUAUIPCOSA-N 188.226 1.523 30 40 ADEB COC(=O)c1ccc(Cl)nc1C#N 225732832 MJFYJKBTZAOPLC-UHFFFAOYSA-N 196.593 1.393 30 40 ADEB Cc1cccc(/C=N/NC(N)=S)c1 493597 FGGAGBAUEILIJY-IZZDOVSWSA-N 193.275 1.162 30 40 ADEB N#Cc1ccc(C(=O)C=[N+]=[N-])cc1 5411848 LUIVXQYOOKMKKF-UHFFFAOYSA-N 171.159 1.042 30 40 ADEB Cc1cc(C#N)cc2[nH]ncc12 14984683 NDOOSYPMBJBPQV-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB COc1cc(/C=N/O)cc(OC)c1 15046798 XSZCYTHSFYOECU-UXBLZVDNSA-N 181.191 1.512 30 40 ADEB in-vitro CC(C)[C@@H](C)C#N 37245483 ZMRCOHMOBLASFC-LURJTMIESA-N 97.161 1.802 30 40 ADEB N#Cc1ccc(CO)s1 39074058 CORJYXNQPRQFPT-UHFFFAOYSA-N 139.179 1.112 30 40 ADEB Cc1ccc(C[C@H](C#N)CO)cc1 63064121 JTZNFDCGPJNSNX-LLVKDONJSA-N 175.231 1.670 30 40 ADEB CC(C)n1nnnc1SCCC#N 65591192 LXDKWXQQPTXOFW-UHFFFAOYSA-N 197.267 1.260 30 40 ADEB CN(C)c1ccc(C#N)c(F)c1 75847055 SVOYAOFLYPEFHI-UHFFFAOYSA-N 164.183 1.763 30 40 ADEB in-vitro CCOc1cccc(CC#N)n1 82460471 ZZNGZJVCDQOCGQ-UHFFFAOYSA-N 162.192 1.546 30 40 ADEB in-vitro O=C(O)C#Cc1cc(F)cc(F)c1 82501885 DGWANMCOZBWNIL-UHFFFAOYSA-N 182.125 1.401 30 40 ADEB Cc1ccsc1C(=O)NC[C@@H]1CO1 95096940 MAKMZQTXHPBEIQ-SSDOTTSWSA-N 197.259 1.185 30 40 ADEB O=CCCc1ncccc1Cl 115898001 ZAZCZCHYUMIVLL-UHFFFAOYSA-N 169.611 1.867 30 40 ADEB N#C[C@H]1C[C@H](O)C[C@@H](C(F)(F)F)C1 225757152 XLVQGZUMOVTDSF-VQVTYTSYSA-N 193.168 1.849 30 40 ADEB C=CCNC(=O)c1ccc(F)cc1 5290668 GERIIDQFWGCUTK-UHFFFAOYSA-N 179.194 1.742 30 40 ADEB N#Cc1cccc2c1OCC[C@@H]2N 16082982 JWNDDVGDICTHTE-VIFPVBQESA-N 174.203 1.341 30 40 ADEB N#CCOC1CCCC1 19486556 LYXNLEYQYAHDTK-UHFFFAOYSA-N 125.171 1.469 30 40 ADEB in-vitro N#C[C@H](N)c1cccc(Cl)c1 20173836 MHUPYXJSGAMNFY-QMMMGPOBSA-N 166.611 1.863 30 40 ADEB in-vitro Cc1ncc(CC#N)o1 36533183 PHYGYYHJSAGREB-UHFFFAOYSA-N 122.127 1.049 30 40 ADEB C=C(Cl)CNCC 59016001 SSALXPUESUQEGV-UHFFFAOYSA-N 119.595 1.348 30 40 ADEB C[C@@H]1C[C@H](C#N)CCO1 69857767 FXTMJUSPCNZIDP-RNFRBKRXSA-N 125.171 1.325 30 40 ADEB in-vitro CNc1cc(C)c(/C=N/O)cn1 72223046 HBLNNYZWGMWNKU-VZUCSPMQSA-N 165.196 1.240 30 40 ADEB CC(=Nc1ccc(Cl)nn1)N(C)C 255989837 NHXNBGBJOOYSEA-UHFFFAOYSA-N 198.657 1.742 30 40 ADEB CC(=O)C1=C(C)C(C)(C)OC1=O 507453 FKCLNCHKLVJVFS-UHFFFAOYSA-N 168.192 1.227 30 40 ADEB SC[C@@H]1COC[C@H](CS)S1 18212069 QHRIBVBFVXWWIM-OLQVQODUSA-N 196.362 1.347 30 40 ADEB CC(C)[C@@H]1C[C@@H](C#N)CCO1 39103225 UYOCZEVUQNFQHT-IUCAKERBSA-N 153.225 1.961 30 40 ADEB COC(=O)c1ccoc1CC#N 39369279 KZOKNSQQKHSYLE-UHFFFAOYSA-N 165.148 1.132 30 40 ADEB CN1[C@@](C)(C#N)CC[C@]1(C)C#N 44154519 MYAVRFFCQUOBPG-RKDXNWHRSA-N 163.224 1.277 30 40 ADEB C=CCN1CCC(CNC(C)=O)CC1 58217942 NVXTWBOHJSICDW-UHFFFAOYSA-N 196.294 1.021 30 40 ADEB Cc1c([C@@H]2CO2)ccc2c1COC2=O 72233061 YQLAZVRXBCSLAI-JTQLQIEISA-N 190.198 1.737 30 40 ADEB SCC1(c2ccccc2)OCCO1 73633126 KIAGXLJMXRCMIG-UHFFFAOYSA-N 196.271 1.816 30 40 ADEB CO[C@H]1CCCC[C@@H]1C=O 79407517 IHSRLLUTDXQOGD-SFYZADRCSA-N 142.198 1.391 30 40 ADEB CCC[C@H](C#N)OC 85090817 LYHMPLWYVLHTDX-ZCFIWIBFSA-N 113.160 1.325 30 40 ADEB N#CCn1ccc2cccnc21 95934714 QFRSJEMJAHKICE-UHFFFAOYSA-N 157.176 1.560 30 40 ADEB CC(C)n1nc(C2CC2)c(C#N)c1N 225831176 CNPGAYYFJQRHDQ-UHFFFAOYSA-N 190.250 1.795 30 40 ADEB CC1=C[C@@H](S)N=C(S)N1 17022010 VVKINXJAOJCUFA-SCSAIBSYSA-N 160.267 1.035 30 40 ADEB CO/N=C1\C=C(C)C(=O)C(C)=C1C 17420290 QLXKAQSPDVWVIV-PKNBQFBNSA-N 179.219 1.854 30 40 ADEB N#Cc1ccc(CC=O)cc1 39251019 BTDMXRCUNUVYDT-UHFFFAOYSA-N 145.161 1.300 30 40 ADEB in-vitro C#CCCNC(=O)Nc1ccccc1 69792003 FONOIVYXYJGRCA-UHFFFAOYSA-N 188.230 1.831 30 40 ADEB CC(C)(C)C(=O)CCC#N 75527000 YZKROUJXYHDFMZ-UHFFFAOYSA-N 139.198 1.905 30 40 ADEB O=C[C@H]1CCCOCC1 82411227 BBVZOEQHRCNLQJ-ZETCQYMHSA-N 128.171 1.002 30 40 ADEB C#C[C@@H](N)Cc1cccc(F)c1 83946137 QBIKDYINKQLBRS-SNVBAGLBSA-N 163.195 1.329 30 40 ADEB CCC[C@]1(C)O[C@]1(C)C(=O)OC 85658059 XUTWPXHQGVHZON-DTWKUNHWSA-N 172.224 1.507 30 40 ADEB CN1[C@H]2CC[C@H]1CC(C=O)C2 100210342 AZXODJQUDPZVET-IUCAKERBSA-N 153.225 1.058 30 40 ADEB C/C(=C\C(=O)c1ccncc1)N(C)C 100331016 QERHIRHODWYXGV-CMDGGOBGSA-N 190.246 1.730 30 40 ADEB COc1ccc(-n2cnc(C#N)c2)cc1 217746601 KZVGYSCURPBZGY-UHFFFAOYSA-N 199.213 1.753 30 40 ADEB N#Cc1cc([N+](=O)[O-])cnc1S 238668399 DZEWSAOOTGNJQI-UHFFFAOYSA-N 181.176 1.150 30 40 ADEB C=CCC#CCC 2579210 MXAOTVQVMJKVGP-UHFFFAOYSA-N 94.157 1.976 30 40 ADEB COc1ccc(CC=O)c(OC)c1 2581085 GSPXHJJQZSQXNU-UHFFFAOYSA-N 180.203 1.445 30 40 ADEB C=CCNC(=S)NC(C)(C)C 2771185 XMNFLULNRRLFHX-UHFFFAOYSA-N 172.297 1.435 30 40 ADEB N#CCc1ccc(Br)nc1 15042693 CTBARTMXUVSCRR-UHFFFAOYSA-N 197.035 1.910 30 40 ADEB in-vitro COc1ccc(/C=N/O)c(C)c1 20154677 KOLVXDQFXVSGPD-UXBLZVDNSA-N 165.192 1.812 30 40 ADEB O=CCCc1cncc(F)c1 70738868 CNLWYIRATNXKGR-UHFFFAOYSA-N 153.156 1.352 30 40 ADEB CNc1ncc(/C=N/O)cc1C 72222007 KCZJFMVHUZWHIJ-VZUCSPMQSA-N 165.196 1.240 30 40 ADEB N#C[C@@H]1C[C@@H]2C=C[C@@H]1C2 100014721 BMAXQTDMWYDIJX-PRJMDXOYSA-N 119.167 1.722 30 40 ADEB CC1(C)[C@H]2C/C(=N\O)[C@](C)(NO)C[C@H]21 100800147 PQTBPHBYWMYLHI-KVLJUNJLSA-N 198.266 1.620 30 40 ADEB C/N=C1\CC(=O)CC(C)(C)C1 1675944 NAODPRAQGYJEKS-JXMROGBWSA-N 153.225 1.836 30 40 ADEB C=CCN(CC=C)C(=S)NCC 2758370 FMXYKQUMDTZEMU-UHFFFAOYSA-N 184.308 1.555 30 40 ADEB C=C(C)C(=O)OCCCN(C)C 5194810 WWJCRUKUIQRCGP-UHFFFAOYSA-N 171.240 1.057 30 40 ADEB COc1ccc2c(c1)C(=O)/C(=N\O)C2 17128773 BNMBBZNFBBNMDD-LUAWRHEFSA-N 191.186 1.264 30 40 ADEB CN[C@]1(C#N)CCC[C@H](C)C1 26515453 HPNGIDYZJBTBLJ-DTWKUNHWSA-N 152.241 1.678 30 40 ADEB in-vitro O=C1C=CC2=CC(=O)C=CC2=C1 68568417 SLBHRPOLVUEFSG-UHFFFAOYSA-N 158.156 1.117 30 40 ADEB C=CC/N=C(/N)Cc1ccccc1 72220758 ABNGRNOKZNKBJL-UHFFFAOYSA-N 174.247 1.772 30 40 ADEB Cc1c(F)cncc1C#N 95803746 FKRJJFGGPZQQJN-UHFFFAOYSA-N 136.129 1.401 30 40 ADEB in-vitro C[C@@H](O)C/N=C\c1ccccc1 100096084 BTMWXMBVBRUMPM-LZUGORFDSA-N 163.220 1.486 30 40 ADEB CC[C@]1(C)C[C@H]1C=O 116143392 ICMZHRBYUIEXAH-NKWVEPMBSA-N 112.172 1.622 30 40 ADEB N#CCC(=O)c1ccccc1[N+](=O)[O-] 173455 WHJVFNZAENXWGO-UHFFFAOYSA-N 190.158 1.691 30 40 ADEB CCC1(CC)CO1 1648981 OVKYVUFYOFPYNK-UHFFFAOYSA-N 100.161 1.575 30 40 ADEB in-vitro CC#CC(=O)c1ccccc1 1723673 MBQRLNBFWRASNO-UHFFFAOYSA-N 144.173 1.893 30 40 ADEB N#CCCNCc1ccco1 2559209 HGGLROFYOVWSRZ-UHFFFAOYSA-N 150.181 1.283 30 40 ADEB in-vitro COc1cccc([C@@H]2CO2)c1 4726307 IJUUWUSPXYGGKY-VIFPVBQESA-N 150.177 1.767 30 40 ADEB in-vitro CC(=O)[C@@H](O)[C@@H]1[C@H](CC#N)C1(C)C 5031338 LQAIHLLZVVNIMP-XHNCKOQMSA-N 181.235 1.122 30 40 ADEB C/C(=N\N)C(C)(C)C 5048911 HQEFLSCEXXFMQV-VMPITWQZSA-N 114.192 1.367 30 40 ADEB Cc1cccc([C@H](N)C#N)c1 19987520 GWPNXZDGXDSYHI-SECBINFHSA-N 146.193 1.518 30 40 ADEB CC1=C(C(=O)O)C(C)(C)CCC1=O 34541934 NCJFEURQKCATER-UHFFFAOYSA-N 182.219 1.777 30 40 ADEB biogenic,in-vitro C#CCOc1cccc([C@@H](C)O)c1 35627892 PJLJMVVTKIIUES-SECBINFHSA-N 176.215 1.752 30 40 ADEB in-vitro CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C=O 72207021 JNULWAKHWPQJGC-XCBNKYQSSA-N 184.235 1.712 30 40 ADEB C=C1CCC(C)(O)CC1 116191981 SLXOMHQPQFIAJI-UHFFFAOYSA-N 126.199 1.868 30 40 ADEB C=CCCCCOCOCCOC 1613297 WFGRPSMCGLMDSJ-UHFFFAOYSA-N 188.267 1.980 30 40 ADEB COCCn1c(C)c(C)c(C#N)c1N 6668661 OTWCOKCDTNINPS-UHFFFAOYSA-N 193.250 1.205 30 40 ADEB COc1ccccc1/C=N\O 12371712 CBQNSTKQBGIAEL-TWGQIWQCSA-N 151.165 1.503 30 40 ADEB O/N=C1/CCCC[C@H]1N1CCOCC1 19597484 OJSPMMMKYRANFB-QLWWJYNRSA-N 198.266 1.091 30 40 ADEB O=C1OCCN1/N=C\c1ccccc1 31554363 KLPATRQALFAQPA-FLIBITNWSA-N 190.202 1.473 30 40 ADEB N#CCCC(=O)c1ccc(O)cc1 31994145 UWKILYOZMUXVHI-UHFFFAOYSA-N 175.187 1.879 30 40 ADEB C#CCOc1cccc(C(N)=S)c1 36379927 AVJVUIQAJVJJLP-UHFFFAOYSA-N 191.255 1.333 30 40 ADEB O=C[C@@H]1CC1(Cl)Cl 38220188 HSUMUORSXPJFTA-VKHMYHEASA-N 138.981 1.379 30 40 ADEB CCOC(=O)[C@H]1O[C@@]1(CC)C(C)C 84324495 BJQUIMORMAIKAU-SCZZXKLOSA-N 186.251 1.753 30 40 ADEB C[C@@H](Oc1ccc(F)cc1)[C@H]1CO1 256053992 UNCMTEICCRIQIK-GMSGAONNSA-N 182.194 1.992 30 40 ADEB COc1ccc(COC[C@H]2CO2)cc1 152438 QWWVSLBMMUDNTB-NSHDSACASA-N 194.230 1.611 30 40 ADEB in-vitro c1cc2c(cc1C[C@H]1CO1)OCO2 1595178 KZYXVVGEWCXONF-QMMMGPOBSA-N 178.187 1.357 30 40 ADEB C=CCN(CC=C)C(=O)CC 1689545 WDSBEUHGWVSEMF-UHFFFAOYSA-N 153.225 1.597 30 40 ADEB CCN(CC)C/C(C)=N/O 4293948 VIBCCTKMRUFZKP-BQYQJAHWSA-N 144.218 1.178 30 40 ADEB O=CC(F)(F)Cl 5112661 PRGCVNDIGVIGBQ-UHFFFAOYSA-N 114.478 1.017 30 40 ADEB CC1(C)CC(=O)C2=C(C1)NC(=O)CC2 5662887 NGPKIDFIVUHWBD-UHFFFAOYSA-N 193.246 1.540 30 40 ADEB C#CCN(CCO)Cc1ccccc1 59015853 YYPOTADBPXCJBI-UHFFFAOYSA-N 189.258 1.114 30 40 ADEB CCCn1cc(/C(C)=N\O)cn1 72209462 KPGFNYVNCFJKNX-YFHOEESVSA-N 167.212 1.491 30 40 ADEB CC(C)CN1CC[C@@H]2O[C@@H]2C1 95097771 CEXPERKAJSKMIM-DTWKUNHWSA-N 155.241 1.116 30 40 ADEB C/C(=N/O)c1csc(C)n1 101156643 FWROCYSXRUFAEY-YWEYNIOJSA-N 156.210 1.650 30 40 ADEB O=C1C=C/C(=N\c2ccc(F)cc2)O1 102871979 QMFJBSXOQNAVIF-FMIVXFBMSA-N 191.161 1.969 30 40 ADEB Cc1cc(OCCC#N)[nH]n1 12398527 QTTCUOWOQPRZEW-UHFFFAOYSA-N 151.169 1.011 30 40 ADEB CC(=N\O)/C(=N/O)c1ccccc1 16891750 OHOFOAMRUFMQPH-BDFJVSTISA-N 178.191 1.715 30 40 ADEB Cc1noc2ncc(/C=N/O)cc12 20283364 PCLLMIDSQFJYSA-ONNFQVAWSA-N 177.163 1.339 30 40 ADEB in-vitro SCCNC1=NCCCCC1 40163978 JZOGNCSYLCIMDM-UHFFFAOYSA-N 172.297 1.478 30 40 ADEB C#CCN(CC#CC)C(=O)NC(C)C 89914004 DIIKCRQHPXSCQX-UHFFFAOYSA-N 192.262 1.063 30 40 ADEB Cc1ccc(C#CCO)cc1F 95633682 BJIZGVKEHUYTIY-UHFFFAOYSA-N 164.179 1.478 30 40 ADEB O/N=C/c1cc(F)c(F)cc1F 100477107 OXRQCBOUXWHFPA-QDEBKDIKSA-N 175.109 1.912 30 40 ADEB CC(C)CN1CC[C@@H](C=O)C1 217552329 QJHGCKOUHODEBD-SECBINFHSA-N 155.241 1.163 30 40 ADEB C[C@@H](C#N)OCC(C)(F)F 260979747 MZUVRNSTBLPYIA-YFKPBYRVSA-N 149.140 1.570 30 40 ADEB CN(C)CC#CC1(O)CCCCC1 123369 XINTWJWDFNQRFH-UHFFFAOYSA-N 181.279 1.247 30 40 ADEB COC(=O)c1ccc(/C=N/O)cc1 3349428 VVHXCSFDEMZQFY-UXBLZVDNSA-N 179.175 1.281 30 40 ADEB in-vitro N#Cc1c[nH]c2ncc(O)cc12 95937218 SMMOYTUVNQDECC-UHFFFAOYSA-N 159.148 1.140 30 40 ADEB Cc1c(C#N)csc1C#N 196338280 KRORPKUMLVYTBL-UHFFFAOYSA-N 148.190 1.800 30 40 ADEB C=C(C)c1c(N)noc1C 616567932 XRKSBQXNDUFGBB-UHFFFAOYSA-N 138.170 1.598 30 40 ADEB N#CCOc1cccc([N+](=O)[O-])c1 1750908 LYQBVFQJMRSUKH-UHFFFAOYSA-N 178.147 1.497 30 40 ADEB N#C/C(=N\O)c1nc2ccccc2[nH]1 3866060 ISXHVGIAEHZKKT-MDWZMJQESA-N 186.174 1.265 30 40 ADEB COc1c(F)ccc(C#N)c1[N+](=O)[O-] 3866588 VBAZEMZFBODSSC-UHFFFAOYSA-N 196.137 1.614 30 40 ADEB C1=CC[C@H](/C=N/n2cnnc2)CC1 4195291 VEWODIDFZJSVFR-DAVUEJTQSA-N 176.223 1.468 30 40 ADEB COc1ccc(O)c(/C(C)=N/O)c1 5370723 VAINKIWYYUXUPE-UXBLZVDNSA-N 181.191 1.599 30 40 ADEB CC[C@@H](S)[C@@H](C)CO 14589115 HABNNYNSJFKZFE-NTSWFWBYSA-N 134.244 1.323 30 40 ADEB endogenous,in-man C/C(=N/O)C(=O)c1ccco1 15221905 SSLZCQRELVVHNB-YVMONPNESA-N 153.137 1.312 30 40 ADEB CCCC(=O)N[C@@](C)(C#N)C(C)C 32735963 XYDVTVLUSZGMIX-JTQLQIEISA-N 182.267 1.841 30 40 ADEB COc1ccc(Cl)cc1C#CCO 37470437 NQXOVRWLXJSXAH-UHFFFAOYSA-N 196.633 1.692 30 40 ADEB in-vitro C[C@@H]1CCc2nc(N)c(C#N)cc2C1 50871234 HWNZTODJRKBPAO-SSDOTTSWSA-N 187.246 1.660 30 40 ADEB N#Cc1ccnc(NC2CCC2)c1 52211474 DCQFOEROXVJDFE-UHFFFAOYSA-N 173.219 1.918 30 40 ADEB C=C1[C@H]2C[C@H](C[C@H]1O)C2(C)C 100019052 LCYXQUJDODZYIJ-IWSPIJDZSA-N 152.237 1.970 30 40 ADEB endogenous,in-man Cc1ccc(/C=N/O)cc1F 100478696 DKQTXIZXALLYPG-BJMVGYQFSA-N 153.156 1.942 30 40 ADEB CC1(C)[C@@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2 101200647 MFPCIFGOPFVBDU-KVLJUNJLSA-N 183.251 1.634 30 40 ADEB C=C(C)C(=O)N[Si](C)(C)C 196715592 DUMULOJQEPDBLJ-UHFFFAOYSA-N 157.289 1.514 30 40 ADEB COC(=O)[C@H]1CC[C@H]1CC#N 238330269 QDJAPPBXNHVVSM-BQBZGAKWSA-N 153.181 1.099 30 40 ADEB C=CCNc1ncnc(Cl)c1NC 256049864 BUDFVKDDOGPMAP-UHFFFAOYSA-N 198.657 1.770 30 40 ADEB C/C(=N\O)c1cnc2ccccc2n1 16137240 CIAGPVZGAXCFMD-NTUHNPAUSA-N 187.202 1.828 30 40 ADEB CCN(CC)c1nc(N)sc1C#N 20275162 GKMQUQSZLSERCR-UHFFFAOYSA-N 196.279 1.443 30 40 ADEB CC(C)C#C[C@@H](O)C(C)C 34464222 RZQCKHGOJBNXKO-SECBINFHSA-N 140.226 1.663 30 40 ADEB C=CS(=O)(=O)c1ccccc1C#N 35322454 UGPPDKGSIGPSHG-UHFFFAOYSA-N 193.227 1.475 30 40 ADEB Cc1ccccc1N/C(N)=N/C1CC1 52069805 KSBYLWLYIAHLKJ-UHFFFAOYSA-N 189.262 1.884 30 40 ADEB N#Cc1cnc2[nH]ccc2c1F 95919828 GPTLURUDTJBJRN-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB CC[C@@H](C#N)CC=O 98175441 MNIRTAKGTHNOMA-ZCFIWIBFSA-N 111.144 1.125 30 40 ADEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1n1cncn1 100950848 ZHKIFWVESHDMNC-MBCJPCHXSA-N 192.222 1.079 30 40 ADEB O=CCC(=O)c1ccc(F)cc1F 101835560 WCMICNNOLXKRBO-UHFFFAOYSA-N 184.141 1.737 30 40 ADEB C=CCn1c(CO)ccc1CCOC 226030721 YHCJHWDSPAEDPH-UHFFFAOYSA-N 195.262 1.355 30 40 ADEB CC(=NO)c1cccnc1 242554672 MSRXORUOQNNOKN-UHFFFAOYSA-N 136.154 1.280 30 40 ADEB O[C@H]1CCC[C@H]2O[C@@H]2CC1 5029906 SVRHYAOVRQFLJU-XLPZGREQSA-N 142.198 1.079 30 40 ADEB CCNCc1cccc(C#N)c1 6385342 HBNIUVPIZQUBQO-UHFFFAOYSA-N 160.220 1.668 30 40 ADEB O=C(O)/C=C/C(=O)c1ccc(O)cc1 12359028 LQCBGQDCRBYBMK-AATRIKPKSA-N 192.170 1.216 30 40 ADEB N#Cc1cccc(CNC2CC2)c1 19258541 ISTXYDQXZRJJTC-UHFFFAOYSA-N 172.231 1.810 30 40 ADEB C[C@@H](S)CCS 25695480 XMEPRJBZFCWFKN-SCSAIBSYSA-N 122.258 1.625 30 40 ADEB endogenous,in-man O=C[C@@H]1CCO[C@@H]1c1ccccc1 33369639 KWXZFFHOJDWLRB-WDEREUQCSA-N 176.215 1.963 30 40 ADEB CC(=O)/C=C/CCCCC=O 34133265 GJSZFYQPLWOPHI-FNORWQNLSA-N 154.209 1.891 30 40 ADEB CC(C)(C)COC[C@H]1CO1 34613436 LUKZQXIIABXJOH-ZETCQYMHSA-N 144.214 1.448 30 40 ADEB CCOC(=O)c1scc(C#N)c1N 39084272 REEXXQKIHDPJKT-UHFFFAOYSA-N 196.231 1.379 30 40 ADEB Cc1noc(C)c1C#CC(C)(C)O 85386176 OITTYZYMEYNKKS-UHFFFAOYSA-N 179.219 1.414 30 40 ADEB O=C[C@@H]1CCN(Cc2ccncc2)C1 95098388 BMIIKDOJLGVHAQ-LLVKDONJSA-N 190.246 1.102 30 40 ADEB C[C@@H]1CCC(=N\O)/C(=N\O)C1 100152401 KQGMPJHDAPHKNY-IKYSYEJSSA-N 156.185 1.467 30 40 ADEB CC(C)[C@H]1CC[C@@]2(C)O[C@@H]2C1=O 100232629 IAFONZHDZMCORS-SZEHBUNVSA-N 168.236 1.779 30 40 ADEB biogenic,in-vitro O/N=C\c1ccc(O)cc1 100237472 LJEARAFLOCEYHX-YVMONPNESA-N 137.138 1.200 30 40 ADEB C=C1CSCC(O)CSC1 113466017 JXCHFZJOTDIFBL-UHFFFAOYSA-N 176.306 1.384 30 40 ADEB CC1(C)[C@@]2(C=O)CC[C@@]1(C)C(=O)C2 217716606 UVZBTUPFCPTRGG-QWRGUYRKSA-N 180.247 1.971 30 40 ADEB CCC[C@@H](C=O)CCOC 575423221 LIMLLHARECIXQM-MRVPVSSYSA-N 144.214 1.638 30 40 ADEB CC1=CC[C@H](/C=N/NC(N)=S)CC1 4670417 RZRWSEIWSPUXPG-KIFNTFBYSA-N 197.307 1.552 30 40 ADEB C/C(=N\O)[C@H]1CCC/C1=N\O 4812411 UMBRHYMLFPNLLX-ALENVYSWSA-N 156.185 1.467 30 40 ADEB COc1ccc([C@@H](C)C=O)cc1 5641389 JDZPCXLQZLJIPR-QMMMGPOBSA-N 164.204 1.998 30 40 ADEB in-vitro CN(C)c1nc(CC#N)cs1 12505441 BKOZAPBDIGYVCW-UHFFFAOYSA-N 167.237 1.275 30 40 ADEB in-vitro CC1(C)N=C(/C=N/O)C(C)(C)N1O 17248928 AZWKRLPBJNSCBP-WEVVVXLNSA-N 185.227 1.107 30 40 ADEB N#Cc1ccc(Cn2cc(N)cn2)cc1 19810568 VKSUJZUFXCILKH-UHFFFAOYSA-N 198.229 1.385 30 40 ADEB in-vitro CN[C@H](C)c1ccc(C#N)cc1 22163683 ZYDCWMILCKQXDE-MRVPVSSYSA-N 160.220 1.839 30 40 ADEB N#Cc1ccc(CCC=O)cc1 38301511 YOVRYTDTOZKFJP-UHFFFAOYSA-N 159.188 1.690 30 40 ADEB in-vitro C=C[C@H]1CCC(=O)C1 39310584 JORKABJLEXAPFV-LURJTMIESA-N 110.156 1.542 30 40 ADEB N#Cc1cccc(C2CNC2)c1 44135312 GHNBGJYQSWVWOP-UHFFFAOYSA-N 158.204 1.245 30 40 ADEB N#Cc1ccc(C=O)cc1C#N 45793594 KIDANHFOQJAYPE-UHFFFAOYSA-N 156.144 1.242 30 40 ADEB N#CC1(C#N)CCCCC1 49804431 WMEXDXWNPYTTQQ-UHFFFAOYSA-N 134.182 1.984 30 40 ADEB C=CC[C@H]1CCC[C@@H]1N 60714360 ZYSFCZXVKZBMTC-YUMQZZPRSA-N 125.215 1.690 30 40 ADEB in-vitro O=CC12CCC(C(=O)O)(CC1)CC2 66354246 AHSDEYBYYPKZGA-UHFFFAOYSA-N 182.219 1.611 30 40 ADEB N#CCOc1csc(C(=O)O)c1 85656738 PHAPHVHCRYFPKH-UHFFFAOYSA-N 183.188 1.349 30 40 ADEB N#C[C@H]1CCC/C1=N\O 94993236 UONNWVSPGODRMO-KITRQZPWSA-N 124.143 1.140 30 40 ADEB C#Cc1ccccc1C#C 95922073 CBYDUPRWILCUIC-UHFFFAOYSA-N 126.158 1.649 30 40 ADEB N#C[C@@H]1CCc2ccccc2O1 147099915 PSODBWOLLYALSQ-VIFPVBQESA-N 159.188 1.904 30 40 ADEB Cc1ncc([N+](=O)[O-])n1CCCC#N 408977934 ZSDVXQAWUCBKFX-UHFFFAOYSA-N 194.194 1.404 30 40 ADEB O/N=C\c1ccccc1 4528806 VTWKXBJHBHYJBI-VURMDHGXSA-N 121.139 1.495 30 40 ADEB Cc1cccc(/C(N)=N/O)c1C 6207455 QRRKPMZRWWKUAW-UHFFFAOYSA-N 164.208 1.398 30 40 ADEB N#C[C@H]1CCN(c2ccccc2)C1=O 12336633 FOIBIWQFUUPGIP-SECBINFHSA-N 186.214 1.563 30 40 ADEB in-vitro COc1ccc2c(c1)OC[C@H](C=O)C2 20442235 SMHWMSWJFUCXTG-QMMMGPOBSA-N 192.214 1.445 30 40 ADEB N#CCNCc1ccsc1 22076644 UIQRTSJGVYZARA-UHFFFAOYSA-N 152.222 1.361 30 40 ADEB Cc1nccn1CCS 49330503 XSKYJIWLQMTYIP-UHFFFAOYSA-N 142.227 1.121 30 40 ADEB N#Cc1c(C(F)(F)F)ccnc1O 82391523 TXEHLXWMOPYFFF-UHFFFAOYSA-N 188.108 1.678 30 40 ADEB N#C[C@@H]1[C@H]2CC[C@H]1[C@H](C(=O)O)C2 238852833 HHOGNAOTSOEFCW-RULNZFCNSA-N 165.192 1.257 30 40 ADEB Cn1ncc2c1/C(=N\O)CCS2 575410709 BLOMIZHWGFVEDB-UITAMQMPSA-N 183.236 1.094 30 40 ADEB N#Cc1nc(C2CC2)oc1N 1649649 MTHZIZXCFVBICT-UHFFFAOYSA-N 149.153 1.006 30 40 ADEB CC(C)(C)C#CC(C)(C)O 1709990 DKUUKNHZNHMLIW-UHFFFAOYSA-N 140.226 1.807 30 40 ADEB O=C1C=CC(=NBr)C=C1 1762858 PZZRNAITVRJAKV-UHFFFAOYSA-N 186.008 1.432 30 40 ADEB CN(Cc1ccccc1)C[C@@H]1CO1 19262901 CXGKOQYNBRYUFC-LLVKDONJSA-N 177.247 1.517 30 40 ADEB in-vitro Cc1nn(CCC#N)cc1Cl 35655596 BRWAQWFTWDXOFM-UHFFFAOYSA-N 169.615 1.759 30 40 ADEB C=C(C(=O)O)C(C)C 38862616 MBRVKEJIEFZNST-UHFFFAOYSA-N 114.144 1.283 30 40 ADEB COC(=O)[C@@H]1CC[C@H]1CC#N 39087778 QDJAPPBXNHVVSM-NKWVEPMBSA-N 153.181 1.099 30 40 ADEB CN(C)c1c(C#N)ccc(F)c1C=O 75927009 SZZAZAPLCUEMOM-UHFFFAOYSA-N 192.193 1.576 30 40 ADEB C#C[C@@H](N)c1ccc([N+](=O)[O-])cc1 85399454 LJQFOAYHSZKTPV-SECBINFHSA-N 176.175 1.228 30 40 ADEB C=C[C@H]1CC(C)(C)C(=O)O1 95080227 KMTFRUUFACGXTP-LURJTMIESA-N 140.182 1.514 30 40 ADEB in-vitro CC1(C)C/C(=N\O)C/C(=N/O)C1 100104200 INCDZDUOXAORNG-LFPVQMOXSA-N 170.212 1.857 30 40 ADEB C#CCC1(OC(N)=O)CCCCC1 1531 MIRHIEAGDGUXKL-UHFFFAOYSA-N 181.235 1.808 30 40 ADEB in-man SCCCc1ccccn1 31671562 OTJZEVPQOMSIJB-UHFFFAOYSA-N 153.250 1.944 30 40 ADEB O/N=C1/CCN2CCCC[C@@H]12 32627854 BHCNDTJIZUCUSC-FZGDARCMSA-N 154.213 1.075 30 40 ADEB C#CCOc1cc(F)ccc1N 52855985 NPQFJXQIMYSQOH-UHFFFAOYSA-N 165.167 1.420 30 40 ADEB in-vitro C[C@H]1CCCC[C@]12CO2 55026992 OEZJCNRSWITYNU-YUMQZZPRSA-N 126.199 1.966 30 40 ADEB CC(C)O/N=C(/N)Cc1ccccc1 79075741 KZFJWGUXODEXKF-UHFFFAOYSA-N 192.262 1.926 30 40 ADEB CC#CCN1CCCC[C@@H]1C(=O)OC 95964133 GZSBCBXXDNFPHG-SNVBAGLBSA-N 195.262 1.037 30 40 ADEB N/N=C\c1ccc(F)c(F)c1 98175582 LILZUHHHHKPOIY-WCIBSUBMSA-N 156.135 1.257 30 40 ADEB CC(=O)/C(=N\O)[C@H]1[C@H](CC#N)C1(C)C 100748661 JHPAYJKVOPFBFW-SIDMXRMDSA-N 194.234 1.591 30 40 ADEB biogenic C=C[C@]1(O)C[C@@H]2CC[C@@H]1C2 104146138 KRHWBSKOSUBJED-HLTSFMKQSA-N 138.210 1.724 30 40 ADEB C[C@H]1CC[C@H]1Cn1ccc(C#N)n1 242728159 YVURKPHHQLOIDA-IUCAKERBSA-N 175.235 1.801 30 40 ADEB N/N=C/c1ccc2ccccc2n1 1597547 BZMACHUNHDHDHT-KPKJPENVSA-N 171.203 1.527 30 40 ADEB C=CC[C@@]1(O)CCN(C)C[C@H]1C 4689821 MPESFAHJDPBCSL-NXEZZACHSA-N 169.268 1.265 30 40 ADEB N#Cc1cnn(-c2ccccc2)c1O 5999805 JCUPRZKQJVRNFA-UHFFFAOYSA-N 185.186 1.450 30 40 ADEB c1cc(C[C@H]2CO2)ccn1 18859222 YCKMLMJPPCOSLP-QMMMGPOBSA-N 135.166 1.023 30 40 ADEB C=CC[S@](=O)c1ccccc1 20230322 RLLJHMBTZSGFAS-LLVKDONJSA-N 166.245 1.980 30 40 ADEB O=C[C@H]1CC1(Cl)Cl 38220187 HSUMUORSXPJFTA-GSVOUGTGSA-N 138.981 1.379 30 40 ADEB C=CCNC(=O)Nc1ccc(N)cc1 39946637 ZEEYHONHWQBDAK-UHFFFAOYSA-N 191.234 1.576 30 40 ADEB in-vitro N#Cc1ccc2c(c1)CCCO2 59326503 NKDAPXMUPQHCAS-UHFFFAOYSA-N 159.188 1.883 30 40 ADEB C#CCC1(C(=O)O)CCC1 85346895 SMCGRXBUOCSXTH-UHFFFAOYSA-N 138.166 1.265 30 40 ADEB in-vitro c1cc2c(c([C@@H]3CO3)c1)CCO2 135996116 JQDKKMRQDFLAMW-JTQLQIEISA-N 162.188 1.693 30 40 ADEB CCc1cc(C(=O)O)ccc1C#N 139846237 UYBTXTORMJOMJC-UHFFFAOYSA-N 175.187 1.819 30 40 ADEB CC(C)C1=NO[C@@H](C#N)C1 217837773 SZWGXNNTQMQCJX-ZCFIWIBFSA-N 138.170 1.311 30 40 ADEB CNC(=O)O/N=C(/SC)C(C)C 4963887 ZMDZXZGBNAZQKL-RMKNXTFCSA-N 190.268 1.675 30 40 ADEB O=CCc1cc(F)c(F)cc1F 43502332 XFGUFAPXHXFYKH-UHFFFAOYSA-N 174.121 1.845 30 40 ADEB in-vitro C#CCCCCCCN 67174034 REQFTYFGWVLWOQ-UHFFFAOYSA-N 125.215 1.529 30 40 ADEB C/N=C(/NC)N[C@H](C)c1ccccc1 75581903 NBJVAZUWGSVCLO-SECBINFHSA-N 191.278 1.542 30 40 ADEB N#CCc1ccnc(Cl)n1 79067080 FQTPHWMDDNQNGQ-UHFFFAOYSA-N 153.572 1.196 30 40 ADEB C[C@@H](C=O)C1CC1 82023504 XEKNSYGJEBXYGH-YFKPBYRVSA-N 98.145 1.231 30 40 ADEB O=C[C@@H]1CCN(Cc2ccccn2)C1 95098384 KTOLRXWFIBXTDF-SNVBAGLBSA-N 190.246 1.102 30 40 ADEB CCc1[nH]c(C#N)cc1C=O 225303305 ZGLSKTCFYPTIRC-UHFFFAOYSA-N 148.165 1.261 30 40 ADEB C[C@@H]1C[C@H]2O[C@@H]2CN1CC1CC1 252510030 ZALJATGTLBAIGI-SZEHBUNVSA-N 167.252 1.258 30 40 ADEB CN(C)c1ccc(C=NO)o1 408997073 QQILXUHSOJPBPB-UHFFFAOYSA-N 154.169 1.154 30 40 ADEB C1=CC[C@@H](COC[C@@H]2CO2)CC1 523212 NTVWXHIDJCPOAJ-NXEZZACHSA-N 168.236 1.758 30 40 ADEB C#C[C@@H](O)c1ccc([N+](=O)[O-])cc1 5112435 PDUTVNAUVBKDTF-SECBINFHSA-N 177.159 1.261 30 40 ADEB N#Cc1ccc(-n2ccnc2)nc1 9378233 VIQLFEWGPFBJND-UHFFFAOYSA-N 170.175 1.139 30 40 ADEB C[C@H]1Cc2cc(C#N)ccc2O1 10299043 RBXXBXBPQOHEEU-ZETCQYMHSA-N 159.188 1.882 30 40 ADEB CS[C@@H](C)S 32163200 GHIADNFHCKUPJL-VKHMYHEASA-N 108.231 1.625 30 40 ADEB N#C[C@H]1CCCC(=O)C1 39310778 PVUOBVLYQILCTE-LURJTMIESA-N 123.155 1.269 30 40 ADEB in-vitro N#Cc1cc(F)cc2c1OCCC2=O 77024697 ZAYRCDDEWIGISV-UHFFFAOYSA-N 191.161 1.663 30 40 ADEB CC(=O)OC[C@H]1C[C@@H]2O[C@H]2C[C@H]1C 101151706 OOLNWDDAWUWWTK-PRQTWWFRSA-N 184.235 1.363 30 40 ADEB COC(=O)c1c(F)ccc(N)c1C#N 167655978 LAEQDSMAOJEOPA-UHFFFAOYSA-N 194.165 1.066 30 40 ADEB C=C(C)C[C@]1(C)C(=O)CC[C@@H]1O 1591043 RGXMRVWAYISLTG-WPRPVWTQSA-N 168.236 1.683 30 40 ADEB Cn1c(=O)cc(CC#N)c2ccccc21 1701905 CVYYQRLHOPKPNU-UHFFFAOYSA-N 198.225 1.605 30 40 ADEB COc1ccc([C@@H]2CO2)cc1 2041814 ARHIWOBUUAPVTB-VIFPVBQESA-N 150.177 1.767 30 40 ADEB in-vitro CCOC(=O)[C@@H]1C[C@H]2C[C@H](C=O)[C@@H]1C2 4791976 BSJZZKQIAVPBCF-QCLAVDOMSA-N 196.246 1.411 30 40 ADEB C#Cc1ccco1 5112455 CTVCBOZMKFQEAP-UHFFFAOYSA-N 92.097 1.261 30 40 ADEB in-vitro O=C1Oc2ccccc2[C@@H]2O[C@H]12 6117535 YGDJSRSAEUNWRE-YUMQZZPRSA-N 162.144 1.046 30 40 ADEB C=C[C@@H](O)C[N+]1(C)CCCCC1 6519736 FZTSMRMIADYBDR-SNVBAGLBSA-N 170.276 1.164 30 40 ADEB CC[C@](C)(O)C#Cc1ccc(C)nc1 13215033 QRTAWHGRLDNMMM-LBPRGKRZSA-N 189.258 1.903 30 40 ADEB C/C=C/C=C\C(C)=O 13535662 SWGLACWOVFCDQS-ICWBMWKASA-N 110.156 1.708 30 40 ADEB N#Cc1ccc2c(c1)[C@H](N)CCO2 16082993 CJCVXXBBYAULKR-SECBINFHSA-N 174.203 1.341 30 40 ADEB N#CCCOCc1ccco1 19474580 CPCXJCALJSWDQW-UHFFFAOYSA-N 151.165 1.710 30 40 ADEB C/C(=C\C(=O)O)C(=O)c1ccccc1 29406240 HNHGQBDWKKMPCN-BQYQJAHWSA-N 190.198 1.900 30 40 ADEB N#Cc1ccc(N[C@@H]2CCNC2)cc1 52093738 GNQKUFATOIFHPA-LLVKDONJSA-N 187.246 1.332 30 40 ADEB in-vitro N#Cc1ncc(N)cc1Cl 71618007 GDIBYDQLRIRVCQ-UHFFFAOYSA-N 153.572 1.189 30 40 ADEB in-vitro COc1ccc(C(=O)CC#N)c(F)c1 75903693 JSYBAKDDBNZSCP-UHFFFAOYSA-N 193.177 1.931 30 40 ADEB CC1(C)[C@]2(C=O)CC[C@@]1(C(=O)O)C2 85398869 FFMRVUMRKCLTOM-ZJUUUORDSA-N 182.219 1.466 30 40 ADEB C[C@H](O)CC#Cc1cccc(F)c1 95632460 OSPVBSXFFVCTFE-VIFPVBQESA-N 178.206 1.948 30 40 ADEB CCCCCCCN(C)CCO 106460661 TWMZBGYMAHDLIX-UHFFFAOYSA-N 173.300 1.881 30 40 ADEB N#C[C@@]12CCCC[C@@H]1CNC2 409423135 OYQGTNGDZMQNDU-RKDXNWHRSA-N 150.225 1.290 30 40 ADEB COc1ccc(/C=N/N(C)C)cc1 1569938 PVQPFXNCYNPSQL-DHZHZOJOSA-N 178.235 1.591 30 40 ADEB CO/N=C/C(C)C 4096267 BWDHKWDASNPZLC-GQCTYLIASA-N 101.149 1.275 30 40 ADEB in-vitro CCc1nc(=S)[nH]c(O)c1C#N 7996755 HISFLXZFRLWAGH-UHFFFAOYSA-N 181.220 1.279 30 40 ADEB COC(=O)C#Cc1cc(F)cc(F)c1 70835053 XGKGOGDCTLJUBQ-UHFFFAOYSA-N 196.152 1.489 30 40 ADEB N#Cc1cccc(C=O)c1O 71789994 ZEZNTASFXDNPHK-UHFFFAOYSA-N 147.133 1.076 30 40 ADEB in-vitro C#C[C@@H](O)c1ccccc1F 83052909 AIPPGCVODJSPHM-SECBINFHSA-N 150.152 1.492 30 40 ADEB C/C(=N\O)C(=O)C(C)(C)C 104075443 ZZRQYQXLBMXXLB-VMPITWQZSA-N 143.186 1.452 30 40 ADEB N#C[C@H]1[C@H]2CC[C@H]1[C@@H](C(=O)O)C2 238852834 HHOGNAOTSOEFCW-XAMCCFCMSA-N 165.192 1.257 30 40 ADEB N#CCCP(=O)(O)CCC#N 1590884 ZUGQSWRAGORZFB-UHFFFAOYSA-N 172.124 1.084 30 40 ADEB C=CCNc1cc(C)nc2ncnn12 4454875 BVQONTHOSAPEFG-UHFFFAOYSA-N 189.222 1.031 30 40 ADEB N#C/C(=N/O)c1ccccc1 5239373 MJCQFBKIFDVTTR-NTMALXAHSA-N 146.149 1.388 30 40 ADEB in-vitro CC(C)CC(=O)CC#N 20385336 MWTCJTAGNBZWSO-UHFFFAOYSA-N 125.171 1.515 30 40 ADEB in-vitro O=C[C@H]1CNc2ccccc21 24322592 NBKQRVSGHYZUOR-SSDOTTSWSA-N 147.177 1.395 30 40 ADEB N#CC1(C(=O)N2CCCCC2)CC1 34567749 UWKWFGKATUUMEH-UHFFFAOYSA-N 178.235 1.303 30 40 ADEB O=[N+]([O-])c1cccc(/C=N/O)c1O 35191102 MTLXRYAXTYRUHQ-XBXARRHUSA-N 182.135 1.109 30 40 ADEB COc1cccc(C#CCN)c1 37470967 GTLSSKMVLWLQTG-UHFFFAOYSA-N 161.204 1.005 30 40 ADEB C[C@]1(C#N)CCCC(=O)C1 39038100 PSNUDZTXYBUGJI-QMMMGPOBSA-N 137.182 1.659 30 40 ADEB Cc1cnc(C#N)s1 39134773 NWVHXGICBVHAAB-UHFFFAOYSA-N 124.168 1.323 30 40 ADEB C1CC2(CCS1)CO2 39326024 KMGXFPRSMVDSEC-UHFFFAOYSA-N 130.212 1.282 30 40 ADEB in-vitro C(=N/Nc1ccccn1)\c1ccc[nH]1 82253157 OBCDWGUXOONIOA-MDWZMJQESA-N 186.218 1.856 30 40 ADEB Cn1cc(CC#N)c2cccnc21 82400593 JZJPSCRDIJIIFV-UHFFFAOYSA-N 171.203 1.639 30 40 ADEB CN(C)c1ccc(/C=N\O)cc1 100350428 UJYKADYTQMVUAG-YFHOEESVSA-N 164.208 1.561 30 40 ADEB C[C@]12C[C@H](C#N)CC[C@@H]1O2 104352853 CMDWVFWAHLKHKJ-CSMHCCOUSA-N 137.182 1.468 30 40 ADEB N#CCC(=O)c1ccc(O)cc1F 116505791 QRXCPYUGYGZRHX-UHFFFAOYSA-N 179.150 1.628 30 40 ADEB S[C@H]1CCCOC1 34172382 VVBLDFMSWYQTJC-YFKPBYRVSA-N 118.201 1.095 30 40 ADEB in-vitro C#CC[C@@H](N)CC(F)(F)F 51075083 AUQIMLBEYWBIOG-RXMQYKEDSA-N 151.131 1.289 30 40 ADEB CC1(C)C[C@H](CC=O)CCO1 75542713 YDYVEXLFPHSGMC-MRVPVSSYSA-N 156.225 1.781 30 40 ADEB N#Cc1ncccc1C(F)F 83428706 AQRGMZGTGBLYKP-UHFFFAOYSA-N 154.119 1.891 30 40 ADEB CO[C@@H](C#N)Cc1ccccc1 85091015 GGUDJFPKTKWDDA-SNVBAGLBSA-N 161.204 1.768 30 40 ADEB COC1(C#N)CCSCC1 85091169 DVSZVKBUTUXLBZ-UHFFFAOYSA-N 157.238 1.422 30 40 ADEB CC1(C)C(=O)[C@H]2CC[C@]1(C=O)C2 85398851 VFMWWKOLXKUBOJ-OIBJUYFYSA-N 166.220 1.581 30 40 ADEB O=C(CCC1CCCC1)NC[C@@H]1CO1 95096870 LNJBGWQRLOWTMA-SNVBAGLBSA-N 197.278 1.472 30 40 ADEB CO[C@@H](C=O)C1CCCC1 107156878 PZYFZPCPUWHJKY-QMMMGPOBSA-N 142.198 1.391 30 40 ADEB N#Cc1ccncc1OCC1CC1 135621891 LQDSKXFUYHWVDN-UHFFFAOYSA-N 174.203 1.742 30 40 ADEB N#CCCCN1CCCC[C@H]1O 199560032 WDVKMJGUTGSTEG-SECBINFHSA-N 168.240 1.094 30 40 ADEB N#Cc1cc(C(F)(F)F)c(C#N)cn1 1772714812 RDRBVBCPNXQYFK-UHFFFAOYSA-N 197.119 1.844 30 40 ADEB C/[N+]([O-])=C/c1ccc([N+](=O)[O-])cc1 1590210 XTGQIXWPHQOCGD-TWGQIWQCSA-N 180.163 1.154 30 40 ADEB CCCCCC#CC(=O)O 1701836 BQDKCWCMDBMLEH-UHFFFAOYSA-N 140.182 1.655 30 40 ADEB in-vitro CC(C)Cc1nc(C#N)c(NN)o1 6883841 WMNAFMQCYLBDIF-UHFFFAOYSA-N 180.211 1.030 30 40 ADEB in-vitro CC(=O)c1cccc(C#N)n1 34498124 LECIQDJPKUDAHR-UHFFFAOYSA-N 146.149 1.156 30 40 ADEB CC[C@@H](C#N)Oc1cccc(CN)c1 43538648 HLESDPLRBHAWSJ-JTQLQIEISA-N 190.246 1.826 30 40 ADEB in-vitro C=CC[C@@H](O)/C=C/C(=O)OCC 83291687 XTKYAYJJXKHOQS-HYDMIIDASA-N 170.208 1.043 30 40 ADEB CS/C(C)=N\O 100076451 TYEVWCPZVQACAE-ARJAWSKDSA-N 105.162 1.157 30 40 ADEB in-vitro Cc1c(C#N)cnc(N)c1Cl 223699995 BMCAGILUEOUGBQ-UHFFFAOYSA-N 167.599 1.497 30 40 ADEB O=c1c(/C=N/O)coc2ccccc12 522918 MMIBNGDNUPBZNT-VZUCSPMQSA-N 189.170 1.601 30 40 ADEB in-vitro CC1=C[C@H](O)[C@@H](C(C)C)CC1=O 14488009 ZFUJCNJIGDBFEP-SCZZXKLOSA-N 168.236 1.539 30 40 ADEB biogenic,in-vitro COCc1cc(C#N)ccc1F 19478455 OSUBFWPHMCNSDM-UHFFFAOYSA-N 165.167 1.844 30 40 ADEB C=CCN[C@H](C)c1cccnc1 19875824 SGGKLQNQEKOIIR-SECBINFHSA-N 162.236 1.918 30 40 ADEB COc1ccc([C@H](C#N)C=O)cc1 34540537 OVPJJTPUGRLNMG-SECBINFHSA-N 175.187 1.501 30 40 ADEB C#Cc1cccc(Br)n1 39351341 UFUJEEUTQKDBAA-UHFFFAOYSA-N 182.020 1.825 30 40 ADEB C[C@@H](CO)C1=CC=CC(=O)C1 45329497 UXWWXOPFZBZFAF-ZETCQYMHSA-N 152.193 1.070 30 40 ADEB CC(C)CN1CCC(C=O)CC1 54238660 YNUBRZVDSCYGLD-UHFFFAOYSA-N 169.268 1.553 30 40 ADEB COc1ccc(C(=O)[C@H](F)C#N)cc1 63110854 VOQAUBMZINIKIQ-SECBINFHSA-N 193.177 1.740 30 40 ADEB in-vitro N#Cc1ccc2[nH]c3c(c2c1)C[C@@H](N)C3 66339709 UGVXXDSOHKIRJX-MRVPVSSYSA-N 197.241 1.465 30 40 ADEB C[C@]1(C=O)OCCc2ccccc21 75566456 QIBJMXKVELCSDJ-LLVKDONJSA-N 176.215 1.673 30 40 ADEB CC(C)OCC1(C#N)CCOCC1 85390504 WCEANWMJUIXXKE-UHFFFAOYSA-N 183.251 1.732 30 40 ADEB N#Cc1cc([N+](=O)[O-])c(N)c(F)c1F 90562855 ANECUDXVENBPRU-UHFFFAOYSA-N 199.116 1.327 30 40 ADEB C=C(C)[C@H]1CC[C@](C)(O)[C@@H](N)C1 100237285 YMIYPQKJCIGSLG-GUBZILKMSA-N 169.268 1.441 30 40 ADEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](O)/C2=N\O 100836559 AEBYCLKAXBADIB-XJGKHXBDSA-N 183.251 1.634 30 40 ADEB CC1(C)[C@@H]2C/C(=N\O)C(=O)[C@H]1C2 104100353 OIKZDVAJIRWRTP-KYURMDOVSA-N 167.208 1.452 30 40 ADEB O/N=C1/[C@@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@@H]1C3 217729755 BXKSYBSFYXAENA-SFUKSPOUSA-N 181.235 1.244 30 40 ADEB COCc1cc(C#N)ccc1O 258060413 SPXDNTYQGIIZND-UHFFFAOYSA-N 163.176 1.410 30 40 ADEB CCSCCC=O 1602460 IJFYCEHUNPYKIH-UHFFFAOYSA-N 118.201 1.329 30 40 ADEB N#Cc1nc(-c2ccco2)oc1N 1636842 KRWPUSANHUBCKR-UHFFFAOYSA-N 175.147 1.388 30 40 ADEB C=C[C@@H](CO)OCC(CC)CC 1665061 AEUHPCRSKBRNOF-JTQLQIEISA-N 172.268 1.986 30 40 ADEB CC1=CC[C@@H](C)C1=O 2038157 GBTHLOLSKPVPOD-ZCFIWIBFSA-N 110.156 1.542 30 40 ADEB N#CCc1cnn(-c2ccccc2)c1 5948188 BWPUFKQLCCDCHQ-UHFFFAOYSA-N 183.214 1.938 30 40 ADEB C=CCNC(=S)N1CCCCC1 13825846 UNPXPVPIWTXYPK-UHFFFAOYSA-N 184.308 1.533 30 40 ADEB O=C[C@@]1(c2ccc(F)cc2)CCOC1 19093063 FMKGNBPMWWCKQY-NSHDSACASA-N 194.205 1.683 30 40 ADEB C#CC[C@H]1CCCNC1 34475913 CWTDXYQGBZFAGI-QMMMGPOBSA-N 123.199 1.009 30 40 ADEB CC[C@@](N)(C#N)C(C)C 37755104 JOAWGWIRTJDOPT-SSDOTTSWSA-N 126.203 1.273 30 40 ADEB in-vitro N#CCc1ccc(F)nc1 39050587 VNYKSXXXDRXGHZ-UHFFFAOYSA-N 136.129 1.287 30 40 ADEB N#CCCCCN1CCC[C@H](CO)C1 42222861 MGHGROVEEXTFSL-NSHDSACASA-N 196.294 1.385 30 40 ADEB O=C[C@H]1CCC[C@H](F)C1 80595016 DLELVZMSYJBVEO-BQBZGAKWSA-N 130.162 1.714 30 40 ADEB CCc1nn(C(C)(C)C)c(N)c1C#N 83825435 MACWGEIZJUTOAR-UHFFFAOYSA-N 192.266 1.654 30 40 ADEB CN(C(=O)C(F)(F)F)C(C)(C)C#N 95347806 ONCLRBWDDLZQNT-UHFFFAOYSA-N 194.156 1.309 30 40 ADEB in-vitro c1ccc2nc([C@H]3CO3)cnc2c1 1702391 DLBKOKUEWUMLTR-SNVBAGLBSA-N 172.187 1.701 30 40 ADEB C/C(=N\N)c1ccc(Cl)cc1O 16939502 IRWRNJUYGPEDPK-VZUCSPMQSA-N 184.626 1.728 30 40 ADEB Cc1ccc2c(c1)C(=O)C(=O)C=C2 34203391 QHWZOJRMCOZVIO-UHFFFAOYSA-N 172.183 1.774 30 40 ADEB COc1cccc(CNCC#N)c1 37491639 LJXLFGUGRYTSBZ-UHFFFAOYSA-N 176.219 1.308 30 40 ADEB Cc1cccc(C#N)c1C#N 37597601 OHVMIPVAUWCHCL-UHFFFAOYSA-N 142.161 1.738 30 40 ADEB C#C[C@@H](C)OC(=O)c1ccc(C#N)cc1 71921493 KMCDUAPMROLCOC-SECBINFHSA-N 199.209 1.737 30 40 ADEB CC(C)(C)C(=O)C1(C#N)CC1 148050564 BFEIJHQEXGYTFA-UHFFFAOYSA-N 151.209 1.905 30 40 ADEB COC1=C[C@@]2(C=CC1=O)CCCO2 218746887 AJMYHEKUGJYTQW-JTQLQIEISA-N 180.203 1.205 30 40 ADEB N#C[C@@H]1CNC[C@@H]1C1CCCCC1 259613307 GFXQBHHTVHPABN-GHMZBOCLSA-N 178.279 1.926 30 40 ADEB N#C[C@@H]1CC(c2ccc(O)cc2)=NO1 1425868 MOXGVFSXCKCHIF-VIFPVBQESA-N 188.186 1.409 30 40 ADEB C=C(C)C(=O)Oc1ccc(O)cc1 3131430 PJMXUSNWBKGQEZ-UHFFFAOYSA-N 178.187 1.874 30 40 ADEB CC(=O)O[C@@H]1C(=O)C=C(C)CC1(C)C 4991693 PIJJANMPLRSMQN-SNVBAGLBSA-N 196.246 1.863 30 40 ADEB CCN(CC)C/C(C)=C/C(C)=O 5672130 YQDZQUZJPZBZNJ-VQHVLOKHSA-N 169.268 1.864 30 40 ADEB N#C[C@@H](N)c1ccccc1F 19988352 AWQQPJKXDFSSBQ-MRVPVSSYSA-N 150.156 1.349 30 40 ADEB in-vitro C#CCOc1cccc(CO)c1 20031594 CJSZXTASUDBDKP-UHFFFAOYSA-N 162.188 1.191 30 40 ADEB in-vitro N#CC(C#N)CC(=O)c1cccs1 49806563 UXFNCPLEBYWIGY-UHFFFAOYSA-N 190.227 1.984 30 40 ADEB C1CC([C@H]2CO2)C1 87586246 UGWKSYJARSZSBD-ZCFIWIBFSA-N 98.145 1.185 30 40 ADEB Cc1cccc([N+](=O)[O-])c1CC=O 143601553 FKAASAHOSUQERJ-UHFFFAOYSA-N 179.175 1.645 30 40 ADEB C#Cc1ccc(N2CCCC2)nn1 217471125 YMIWHBTUAPRKTL-UHFFFAOYSA-N 173.219 1.058 30 40 ADEB N#C[C@H]1CNC[C@@H]1c1ccccc1F 259678061 LDEHKKKJPDDYKF-WPRPVWTQSA-N 190.221 1.652 30 40 ADEB CCC(=O)Nc1ccccc1C#N 513758 PIBKRHDFKULILH-UHFFFAOYSA-N 174.203 1.907 30 40 ADEB C=CCSC(=O)CC 1850438 GKRISGLFPMFKSX-UHFFFAOYSA-N 130.212 1.842 30 40 ADEB endogenous,in-man CC1(C)CC(C#N)C1 2003461 JGQKDUIQJBOXRM-UHFFFAOYSA-N 109.172 1.946 30 40 ADEB Cc1ccc(/C(N)=N/O)c(Cl)n1 2547140 IGVLGMMSJQKPKN-UHFFFAOYSA-N 185.614 1.138 30 40 ADEB CC(=O)C(=CN1CCCCC1)C(C)=O 4267340 NJYDTPBGCFFRIH-UHFFFAOYSA-N 195.262 1.534 30 40 ADEB C[C@H]1CCCCN1C[C@@H]1CO1 22172859 RHTYNAZCTYYECS-DTWKUNHWSA-N 155.241 1.260 30 40 ADEB NCC#Cc1ccccc1Cl 38078170 UTQHLGFEAFPKLC-UHFFFAOYSA-N 165.623 1.650 30 40 ADEB C#CC1CCC(CO)CC1 39049387 LHNVWCNLKADYSZ-UHFFFAOYSA-N 138.210 1.418 30 40 ADEB in-vitro CC(C)Cc1nc(C#N)c(N)o1 77261606 SLPCJMOIVJSWSS-UHFFFAOYSA-N 165.196 1.327 30 40 ADEB in-vitro CCCc1ccc(C#N)[nH]1 226026314 VMCVOGUNZMUFIS-UHFFFAOYSA-N 134.182 1.839 30 40 ADEB O=C[C@H]1CC[C@H](C(F)(F)F)OC1 261507478 IZCJSCHDVLXLFO-PHDIDXHHSA-N 182.141 1.543 30 40 ADEB C#CCn1cnc2cnc(Cl)nc21 725325889 HMJQZFUGYCZCSN-UHFFFAOYSA-N 192.609 1.113 30 40 ADEB CCOP(=O)(OCC)[C@]1(C)CO1 1715004 ZRRPTOIYRJIHGZ-SSDOTTSWSA-N 194.167 1.999 30 40 ADEB CC(C)=NNc1ccccn1 5607973 OFYFYHPWFDCWAA-UHFFFAOYSA-N 149.197 1.889 30 40 ADEB CCc1ccc([C@H](N)C#N)cc1 19989176 WYIGXKOCXUIPMW-SNVBAGLBSA-N 160.220 1.772 30 40 ADEB in-vitro O=CCCOC1CCCC1 62543398 NWSNCUXTRHLVRO-UHFFFAOYSA-N 142.198 1.535 30 40 ADEB in-vitro CCCn1nc(C(C)C)c(C#N)c1N 145943451 FJXHABAENRPFNV-UHFFFAOYSA-N 192.266 1.870 30 40 ADEB CCOc1ccc(OC[C@@H]2CO2)cc1 4200166 RXBYVUJCNJKSEO-LLVKDONJSA-N 194.230 1.863 30 40 ADEB in-vitro N#Cc1sccc1C(=O)O 6537108 KINIFPQVNPZWGY-UHFFFAOYSA-N 153.162 1.318 30 40 ADEB O=C(O)C(=O)/C=C\c1ccccc1 13509322 YQOUMBVFEWZLME-SREVYHEPSA-N 176.171 1.354 30 40 ADEB N#CCCNCC1CCCC1 37252005 XETQOWSGSNAIMF-UHFFFAOYSA-N 152.241 1.680 30 40 ADEB in-vitro CC(C)n1nccc1CC#N 72209554 NZZQZCVXIFYBMW-UHFFFAOYSA-N 149.197 1.530 30 40 ADEB C=C(C)[C@@H](CC(=O)O)OCC 74941843 QUCGYSXIZNECFI-SSDOTTSWSA-N 158.197 1.442 30 40 ADEB in-vitro Cn1c(C#N)c(C=O)c2ccccc21 82393418 WYXOJBCKVMJHSW-UHFFFAOYSA-N 184.198 1.862 30 40 ADEB Cn1nc(CC#N)c2ccccc21 84242819 AWBGINSRBGITQS-UHFFFAOYSA-N 171.203 1.639 30 40 ADEB in-vitro CC1(C)NC(=O)c2cc(C#N)ccc21 95743236 RKFBEZBGGQDHMR-UHFFFAOYSA-N 186.214 1.537 30 40 ADEB O/N=C/c1cnc(Cl)s1 100326444 XRCSXPRUVFLEDY-FARCUNLSSA-N 162.601 1.605 30 40 ADEB C1=C\C[C@H]2O[C@@H]2C[C@H]2O[C@@H]2C/1 101051148 PNZQGPVRPNZJNS-XNYCYKNXSA-N 152.193 1.261 30 40 ADEB CCN1c2ccccc2C[C@H]1C=O 217552683 KVFUYPOSSRATDJ-JTQLQIEISA-N 175.231 1.637 30 40 ADEB C#CCOc1cc(C=O)ccc1OC 2585591 BLMUMRVGOIQZLG-UHFFFAOYSA-N 190.198 1.520 30 40 ADEB in-vitro C=CCS(=O)CC=C 5157875 XYGIHYNABFJESU-UHFFFAOYSA-N 130.212 1.107 30 40 ADEB C[C@H](C(=O)O)[n+]1c[nH]c2ccccc21 6267196 KPWHLUYPAQJXFJ-SSDOTTSWSA-O 191.210 1.101 30 40 ADEB Cc1ccc(C#N)c(SCC#N)n1 11535647 KDVDHGIWPJBGDG-UHFFFAOYSA-N 189.243 1.877 30 40 ADEB C/[N+]([O-])=C\c1ccccc1Cl 12351205 CUOOPIXVMPNVEO-UXBLZVDNSA-N 169.611 1.899 30 40 ADEB CC(C)(C#N)NC(C)(C)C#N 24148249 ABTWXOTYCDGFJB-UHFFFAOYSA-N 151.213 1.180 30 40 ADEB CC(C)=CCC[C@]1(C)O[C@H]1CO 32175864 RZRBXGPSHVAUQO-UWVGGRQHSA-N 170.252 1.883 30 40 ADEB CC(C)(C)C#C/C=C/CO 34617606 GALYLLJOCKLAGD-GQCTYLIASA-N 138.210 1.584 30 40 ADEB in-vitro N#CCC[C@@H]1CCCO1 53338586 JBHAZBKWNJJBJZ-SSDOTTSWSA-N 125.171 1.469 30 40 ADEB CC(C)n1cnnc1SCCC#N 65625753 LHWZQJQZKYFGKG-UHFFFAOYSA-N 196.279 1.865 30 40 ADEB N#CCCCCCCN1CCNCC1 71978819 LBTLOYJFACVFTP-UHFFFAOYSA-N 195.310 1.366 30 40 ADEB SC[C@H]1CCCCO1 82104424 ZCALACPAHIHFCZ-ZCFIWIBFSA-N 132.228 1.485 30 40 ADEB C=CCN(C(=O)NC1CC1)C1CC1 95458689 YEPCUYUBKYDNRR-UHFFFAOYSA-N 180.251 1.509 30 40 ADEB O/N=C1/C/C(=N/O)c2ccccc21 104375429 VPQPJUDANCCIRW-WGEIWTTOSA-N 176.175 1.447 30 40 ADEB N#CCC[C@H](NN)c1ccccc1 104566841 KDPWUNMWGIFPCT-JTQLQIEISA-N 175.235 1.495 30 40 ADEB CSc1ncc(N=CN(C)C)cn1 255987138 MDKISTZNRFJSFI-UHFFFAOYSA-N 196.279 1.420 30 40 ADEB CC1(C)C(=O)C(C)(C)C1=NO 1729215 SNCWVRVBTNXGNQ-UHFFFAOYSA-N 155.197 1.452 30 40 ADEB C=CC[C@]1(O)C[C@H](C)N(C)C[C@H]1C 4343009 HAYJMKCUHUHZDC-VWYCJHECSA-N 183.295 1.654 30 40 ADEB Cn1c(N)c(C#N)sc1=S 13547304 FJFRYEKHLCSEOJ-UHFFFAOYSA-N 171.250 1.270 30 40 ADEB CON(C)C(=O)c1cccc(C#N)c1 47219216 AIQPBPOXFJEVFR-UHFFFAOYSA-N 190.202 1.192 30 40 ADEB N#CCCOCCCF 72265863 GHRWONNZVKVEOZ-UHFFFAOYSA-N 131.150 1.276 30 40 ADEB CCn1cc([N+](=O)[O-])cc1C#N 226033353 AEEIGEDIDAXMRO-UHFFFAOYSA-N 165.152 1.288 30 40 ADEB N#C[C@@H]1[C@H]2C[C@H]3C[C@@H](C2)C(=O)[C@H]1C3 247634061 CIDMJAUKOQQHLO-BQHMLIOBSA-N 175.231 1.761 30 40 ADEB C=CCOC(=O)C(C)(C)OC(C)=O 1599034 OCLUIJGQGJKZBA-UHFFFAOYSA-N 186.207 1.057 30 40 ADEB CCN=C(NCC)N(CC)CC 1675095 XUYQPZCEPGFBKF-UHFFFAOYSA-N 171.288 1.314 30 40 ADEB C=CCOC=C 1693372 ZXABMDQSAABDMG-UHFFFAOYSA-N 84.118 1.333 30 40 ADEB O=C(O)c1ccc(/N=C/[C@@H]2CO2)cc1 5664857 WEGIASLPACOVSN-JTTRITNRSA-N 191.186 1.486 30 40 ADEB CC(C)(C)C(=O)OCC#N 5884965 MCRPXCOKQLCVRC-UHFFFAOYSA-N 141.170 1.099 30 40 ADEB C/N=C1/SC[C@@](C)(/C=N/O)S1 12341484 AWQLUGJVIRKDEB-HUSKHPJHSA-N 190.293 1.671 30 40 ADEB C#CCN1C[C@H](C)/C(=N/O)C[C@@H]1C 13118927 FZDDAQVLCVGNHV-IYORNCFKSA-N 180.251 1.180 30 40 ADEB O=C[C@H]1CCc2ccccc2C1 14808481 FITHCUPIPFVCGS-VIFPVBQESA-N 160.216 1.990 30 40 ADEB CC(C)(C#N)NCc1ccco1 20177672 IRXMMSNGPVZGDR-UHFFFAOYSA-N 164.208 1.671 30 40 ADEB in-vitro SC1Nc2ccccc2N1 22013613 UFSZMWPVWJOXLS-UHFFFAOYSA-N 152.222 1.737 30 40 ADEB COC1=C(Br)C(=O)CC1 38234866 RKDVAJMYDPQTFK-UHFFFAOYSA-N 191.024 1.602 30 40 ADEB in-vitro C[C@@H](C#N)c1nccs1 39134771 DMXBCOHFUITRSM-YFKPBYRVSA-N 138.195 1.770 30 40 ADEB in-vitro COc1ccc(C#N)c(Cl)n1 63110942 CGBVKUXNDZFPJQ-UHFFFAOYSA-N 168.583 1.615 30 40 ADEB N#CC1(CN2CCCC2)CCC1 85390610 QAHNKANMFWRCRT-UHFFFAOYSA-N 164.252 1.776 30 40 ADEB O=C(O)C1C[C@@H]2CCC[C@@H](C1)C2=NO 103709330 QDCBCYFDEISDDF-WPZUCAASSA-N 197.234 1.728 30 40 ADEB CC1(C)C[C@@H](O)[C@H]2O[C@]2(C)C1 104208907 QGHKPPNZUQCACP-ZXFLCMHBSA-N 156.225 1.325 30 40 ADEB Cc1cc2cc(C#N)cnc2[nH]1 238506158 BCYGXJAWZIGMSX-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB N#Cc1cnn(Cc2ccccc2)c1N 267080 GAVXFBPVQOBHDS-UHFFFAOYSA-N 198.229 1.385 30 40 ADEB in-vitro Cc1ccc2oc(=O)n(CC#N)c2c1 386015 IOSGAVZIYGIYKX-UHFFFAOYSA-N 188.186 1.427 30 40 ADEB CC1=C(C)[C@@]2(C#N)CC(=O)N=C2O1 1717099 OXQUXMIYYTVCJR-VIFPVBQESA-N 176.175 1.149 30 40 ADEB CN=C(NC)c1ccc(OC)cc1 4014180 ACKKPAWOEVUWKY-UHFFFAOYSA-N 178.235 1.291 30 40 ADEB CCc1c2c([nH]c(=O)c1C#N)CCC2 4284947 DURLVSHIJUZYCJ-UHFFFAOYSA-N 188.230 1.298 30 40 ADEB Cc1nc(N(C)C)nc(C)c1C#[N+][O-] 4963271 SFYRQISLPALYFC-UHFFFAOYSA-N 192.222 1.338 30 40 ADEB N#CC(C#N)[C@H]1C=C/C(=N/O)C1 11565306 HGAWJVMCODLPKZ-ZMOUMYSOSA-N 161.164 1.056 30 40 ADEB C/C(=C\C(C)C)[C@@](C)(C#N)C(N)=O 16927103 AFLFTMVNGUBXPM-VHODGJRUSA-N 180.251 1.604 30 40 ADEB C[C@@H]1C[C@H]1C(=O)N[C@@](C)(C#N)C1CC1 32859912 AIBVAWABOVEHGE-ZOFUNIGCSA-N 192.262 1.451 30 40 ADEB C=CCNc1cc(Cl)ncn1 42783850 FUCXOGHDCBOSGI-UHFFFAOYSA-N 169.615 1.728 30 40 ADEB CCO/C=C/C(C)=O 70159884 ZUSVCKYTCMDOOP-SNAWJCMRSA-N 114.144 1.126 30 40 ADEB C=CCC[C@H](N)CC 70559707 MXWQMPMMDABUNM-SSDOTTSWSA-N 113.204 1.690 30 40 ADEB O=C(O)C#CCCc1ccccc1 70835991 AZCSICZQXMVMBO-UHFFFAOYSA-N 174.199 1.707 30 40 ADEB O/N=C/c1cccnc1Cl 100150979 LBOKKAFTDCGWBJ-RUDMXATFSA-N 156.572 1.543 30 40 ADEB CCCc1coc(N)c1C#N 218581017 DCKHPYUGKVGWGQ-UHFFFAOYSA-N 150.181 1.686 30 40 ADEB C#C[C@H](N[S@](=O)C(C)(C)C)C1CC1 1772715106 ANVUQRVNJSZEJO-TVQRCGJNSA-N 199.319 1.450 30 40 ADEB COCCNC1=CC(=O)CC(C)(C)C1 5190368 MXSDKUDIOJJMLR-UHFFFAOYSA-N 197.278 1.495 30 40 ADEB Cc1ccc(NC(=O)CC#N)cc1F 19434787 NWSWPZAGHNBJIF-UHFFFAOYSA-N 192.193 1.986 30 40 ADEB N#Cc1ccc(/C=C/C(N)=O)cc1 37387404 VIRORPOMNGCYLX-AATRIKPKSA-N 172.187 1.057 30 40 ADEB C=C1CC[C@@H]([C@@H](O)C(=O)O)C1(C)C 72207065 BRWWVLMYSLFTGV-JGVFFNPUSA-N 184.235 1.424 30 40 ADEB CCCCCn1ncc(C#N)c1N 75568683 GSWDIGMRMLMABI-UHFFFAOYSA-N 178.239 1.527 30 40 ADEB CCCC/N=C(\N)c1cccnc1 78400863 ZEEGNRMVJZOSQA-UHFFFAOYSA-N 177.251 1.587 30 40 ADEB Cn1c(C#N)cc2ncnc(Cl)c21 90563194 BROGSIDGMQGUOF-UHFFFAOYSA-N 192.609 1.493 30 40 ADEB N#C[C@H]1[C@H]2C[C@@H]3C[C@@H](C2)C[C@H]1C3=O 100017947 CIDMJAUKOQQHLO-SPFKKGSWSA-N 175.231 1.761 30 40 ADEB O/N=C/c1ccc(O)c(Cl)c1 100468255 XSPLRAHQLRUPNU-RUDMXATFSA-N 171.583 1.854 30 40 ADEB COC=Nc1ccccc1 256080817 UCLOWASJGSAGSD-UHFFFAOYSA-N 135.166 1.993 30 40 ADEB COc1cc(C)cc(N)c1C#N 261168600 YBYYMRNEUXFLLC-UHFFFAOYSA-N 162.192 1.458 30 40 ADEB C1CC2CC[C]1C[C@]21CO1 1560408648 HHVKBRGTJLKWOS-VIFPVBQESA-N 137.202 1.924 30 40 ADEB ON=C1CCN(C2CC2)CC1 12505233 LDIGMNDPOPYOIW-UHFFFAOYSA-N 154.213 1.075 30 40 ADEB N#Cc1cccc(-c2nnc(N)o2)c1 19277976 NBSLHZOUTRJQPP-UHFFFAOYSA-N 186.174 1.190 30 40 ADEB in-vitro N#Cc1ccc2cccnn12 24551322 IVTGHHOSNOBQHL-UHFFFAOYSA-N 143.149 1.206 30 40 ADEB C#Cc1ncc(Cl)cc1N 32914748 MISUXTMAIIHEHF-UHFFFAOYSA-N 152.584 1.299 30 40 ADEB CSc1ccnc(C#N)c1 39050276 OHBQLVNPKQOPQO-UHFFFAOYSA-N 150.206 1.675 30 40 ADEB in-vitro COC(=O)C#Cc1ccc(F)c(F)c1 70835483 XPVPTNHFNZIBAB-UHFFFAOYSA-N 196.152 1.489 30 40 ADEB COc1cccc2[nH]cc(/C=N/O)c12 83311913 WOPGVRQUPSINEX-WUXMJOGZSA-N 190.202 1.985 30 40 ADEB CC1(C)[C@]2(C)CC[C@@]1(C#N)[C@@H](O)[C@@H]2O 216527005 QQUXIOXOVHYTLZ-OINDSLJFSA-N 195.262 1.058 30 40 ADEB C=C[C@@H]1C[C@H]2C[C@H](NC(C)=O)[C@H]1C2 230064452 DUXZTWNMOMISOE-ZNSHCXBVSA-N 179.263 1.723 30 40 ADEB CC(=O)c1ccc(C#N)c(S)n1 124207 BMIYKADARYWNMG-UHFFFAOYSA-N 178.216 1.445 30 40 ADEB in-vitro COC(=O)c1cc(C)ncc1C#N 1713356 YVBGGHHAOWICFV-UHFFFAOYSA-N 176.175 1.048 30 40 ADEB N#CCCNC(=O)c1ccccc1 1725947 GHZZJXFHIHMNSY-UHFFFAOYSA-N 174.203 1.330 30 40 ADEB CS/C(S)=N\C#N 12405130 XUJMGHMVQFIWTB-UHFFFAOYSA-N 132.213 1.116 30 40 ADEB Cn1cc(/C(N)=N/O)c2ccccc21 26895488 KGVCOKRDOQOGJT-UHFFFAOYSA-N 189.218 1.273 30 40 ADEB in-vitro N#Cc1ncnc2ccccc12 32192323 VBCVBVXRDBPFIL-UHFFFAOYSA-N 155.160 1.501 30 40 ADEB Cn1cc(Nc2ncccc2C#N)cn1 35738072 KLWCFUUDWUIZJU-UHFFFAOYSA-N 199.217 1.430 30 40 ADEB CCO[C@H](C#N)CC 39395016 GHMJXRLUKUMGSQ-LURJTMIESA-N 113.160 1.325 30 40 ADEB N#CCC(=O)Cc1ccccc1 41167508 MGPKTKXUWSVAMY-UHFFFAOYSA-N 159.188 1.712 30 40 ADEB in-vitro C=C(C)C[C@H](CN)CC(=O)O 59239922 PASWFMDVINTBNV-ZETCQYMHSA-N 157.213 1.002 30 40 ADEB in-vitro CC(C)[C@H]1OCC[C@@H]1C=O 75528696 MOHINRSHGDUKKL-HTQZYQBOSA-N 142.198 1.246 30 40 ADEB N#CCc1nc2cccc(F)c2[nH]1 75973521 VGURHUDMIFIAAL-UHFFFAOYSA-N 175.166 1.768 30 40 ADEB N#Cc1nc(N)ccc1Cl 88187524 SMHRZTUHJXAJLE-UHFFFAOYSA-N 153.572 1.189 30 40 ADEB N#C[C@H]1NCCC[C@@]12CCCCO2 98209991 BKSFTLDFJCSXLI-ZJUUUORDSA-N 180.251 1.201 30 40 ADEB C[C@@H](C=O)C1CCOCC1 107396812 PVDKDQFFDBUGDG-ZETCQYMHSA-N 142.198 1.248 30 40 ADEB C#Cc1cc(OC)c(C#C)cc1OC 480039 GAKLCCACADHPRY-UHFFFAOYSA-N 186.210 1.666 30 40 ADEB C=NNc1nc(C(=O)OCC)cs1 1415195 QLOWFRLELGHYQK-UHFFFAOYSA-N 199.235 1.347 30 40 ADEB CCC(=O)/C(C)=C/OC(C)=O 4273573 PWKHXOHSZUCSOD-AATRIKPKSA-N 156.181 1.432 30 40 ADEB Cc1cc(NN=O)nc(C)c1C#N 13213221 DGTZNMSZGYKZAT-UHFFFAOYSA-N 176.179 1.663 30 40 ADEB O=C(CC/C(O)=N\O)c1ccccc1 44601773 ALUCPBVOSSZCQS-UHFFFAOYSA-N 193.202 1.995 30 40 ADEB N#Cc1cccc(C(F)(F)C(=O)O)c1 52232618 KAAGTQJOVCSSQR-UHFFFAOYSA-N 197.140 1.735 30 40 ADEB C=CCSc1nncn1CCOC 69531514 DJADCORVJRKIKV-UHFFFAOYSA-N 199.279 1.203 30 40 ADEB C#CCNC(=O)[C@H]1C[C@@H]1c1ccccc1 95096771 PUONBDZZXDUAKI-NEPJUHHUSA-N 199.253 1.540 30 40 ADEB C#C[C@](C)(O)[C@H]1C[C@H]2C=C[C@H]1C2 100016573 FNQWHJAPJGOWMA-NAKRPEOUSA-N 162.232 1.583 30 40 ADEB CCCCO[C@H](C)[C@H]1CO1 148802645 LPTIZMCQZJIUDA-HTQZYQBOSA-N 144.214 1.590 30 40 ADEB C=CCCn1ccn2nccc2c1=O 1888866525 DCRPNRTUHXSCEF-UHFFFAOYSA-N 189.218 1.072 30 40 ADEB Fc1ccc(/C=N/n2cnnc2)cc1 60136 KSAZKJYZXLBFPA-WLRTZDKTSA-N 190.181 1.299 30 40 ADEB NCC#Cc1ccc(Cl)cc1 37653979 RFZDTNABXXXMAJ-UHFFFAOYSA-N 165.623 1.650 30 40 ADEB CC/N=C(/NCC)N1CCC(C)CC1 75611923 BNPCMWSAOGBNRB-UHFFFAOYSA-N 197.326 1.704 30 40 ADEB C#Cc1ncccc1OC 77025025 QXMSDSFEQQXTFQ-UHFFFAOYSA-N 133.150 1.072 30 40 ADEB CCOC(=O)CC1(C#N)CC1 78221817 FOYVHLRKRLXXEM-UHFFFAOYSA-N 153.181 1.243 30 40 ADEB COc1cccc(/C=N/O)c1 100237488 VDCBJAPSEUTPTQ-RMKNXTFCSA-N 151.165 1.503 30 40 ADEB in-vitro N#CC[C@@H](NN)c1ccc(Cl)cc1 104562302 DBUZSUINIQGYNB-SECBINFHSA-N 195.653 1.758 30 40 ADEB Cn1cc(-c2ccc(C#N)cn2)cn1 116239262 NVGDSVBISZZFDE-UHFFFAOYSA-N 184.202 1.354 30 40 ADEB C=CCN[Si](C)(C)C 170155003 FFJKAASRNUVNRT-UHFFFAOYSA-N 129.279 1.597 30 40 ADEB COc1nc(C)cc(Cl)c1C#N 306938611 MWONWWCIJMXSPK-UHFFFAOYSA-N 182.610 1.924 30 40 ADEB C[C@H]1CC(=O)C[C@](C)(C#N)C1 1675326 OQNCPTDMDHJIPH-IONNQARKSA-N 151.209 1.905 30 40 ADEB C#CCOCCCCOC=C 5495061 MNLQUINSKJLTLT-UHFFFAOYSA-N 154.209 1.577 30 40 ADEB Cn1ccnc1SCCC#N 11535666 AFVLLDNHUWLBJZ-UHFFFAOYSA-N 167.237 1.426 30 40 ADEB CN/C=C\C(=O)c1ccccc1 16001340 MGZAGXMLBKSKRX-FPLPWBNLSA-N 161.204 1.602 30 40 ADEB c1cc2c(cc1[C@@H]1CO1)OCO2 19730677 VFUBLPWVRYNYHB-VIFPVBQESA-N 164.160 1.487 30 40 ADEB in-vitro O=C(O)c1cccc(CS)c1 20280687 ASCWVQXSKGOWHV-UHFFFAOYSA-N 168.217 1.815 30 40 ADEB OC/C=C/C#CC#C/C=C/c1ccco1 34076441 JPWHLNBWBPJJJN-PDTNFJSOSA-N 198.221 1.848 30 40 ADEB biogenic,in-vitro N#Cc1nccc2occc12 39050996 QXJNYXFQOHPJPW-UHFFFAOYSA-N 144.133 1.699 30 40 ADEB in-vitro C=CCCC(=O)NCC1(O)CCCC1 49522171 UNKQHWHWOKZRCS-UHFFFAOYSA-N 197.278 1.374 30 40 ADEB CCO/C=C/C(=O)C(C)C 82556898 LRAAPUMBKGINOV-AATRIKPKSA-N 142.198 1.762 30 40 ADEB N#Cc1c[nH]c2c(C=O)cccc12 95933503 IMEFJPFKGFXKJB-UHFFFAOYSA-N 170.171 1.852 30 40 ADEB COCCCCn1cc(C#N)cn1 96528722 JZDRHGZEYZSZRK-UHFFFAOYSA-N 179.223 1.181 30 40 ADEB N#Cc1cn(-c2ccc(N)cc2)cn1 217747310 BCHZGUMNTNPYPM-UHFFFAOYSA-N 184.202 1.326 30 40 ADEB COC1(C)CCC(C=O)CC1 261508583 UVQCVROSPMFDGF-UHFFFAOYSA-N 156.225 1.781 30 40 ADEB CC=CC(C)=O 1857775722 LABTWGUMFABVFG-UHFFFAOYSA-N 84.118 1.152 30 40 ADEB Cc1c(/C=C/C(=O)C2CC2)cnn1C 373629 POGCZOLQZSMYQK-AATRIKPKSA-N 190.246 1.721 30 40 ADEB CCOc1cccc(/C=N/O)c1O 2388808 NHUBLWPJTTYHOQ-UXBLZVDNSA-N 181.191 1.599 30 40 ADEB CC(=O)C1=C(C)N(C)C(=O)C[C@H]1C 4267737 LTPMXGKBKQMUII-ZCFIWIBFSA-N 181.235 1.348 30 40 ADEB CC(=O)[C@H](O)[C@H]1[C@H](CC#N)C1(C)C 5031346 LQAIHLLZVVNIMP-YIZRAAEISA-N 181.235 1.122 30 40 ADEB CN(C)/C=N/c1cccnc1[N+](=O)[O-] 18097883 GBKGJKBANKRTJS-UXBLZVDNSA-N 194.194 1.211 30 40 ADEB N#CCCN1C(=O)SCC1=S 36724577 JWFNNIFZUULCRZ-UHFFFAOYSA-N 186.261 1.396 30 40 ADEB N#CCC(=O)c1cccnc1Cl 44563828 XQDOVYQFUCKGGB-UHFFFAOYSA-N 180.594 1.831 30 40 ADEB CC1(C)[C@@H]2C[C@@H]1C/C(=N/O)[C@]2(C)O 103583049 MFPCIFGOPFVBDU-SVVQERMSSA-N 183.251 1.634 30 40 ADEB C=C(C)[C@@H]1C[C@@H](O)[C@@]2(C)O[C@@H]2C1 104208939 OOALTXSJGCZLBF-ZYUZMQFOSA-N 168.236 1.491 30 40 ADEB C#Cc1cn(C)c2ncccc12 238541204 WZOCBDDYBTWOGB-UHFFFAOYSA-N 156.188 1.555 30 40 ADEB CCn1ncc2c1C[C@@H](C#N)CCC2 575422754 CGDFXBFOBVHXGC-VIFPVBQESA-N 189.262 1.922 30 40 ADEB SCCN(CCS)CCS 155051 CSDZDBQCGPJRDC-UHFFFAOYSA-N 197.394 1.078 30 40 ADEB Cc1ccc(C(=O)NCC#N)cc1C 4603231 GBOSAKNBWDTNAW-UHFFFAOYSA-N 188.230 1.557 30 40 ADEB C#Cc1cc(F)cc(C#N)c1 36533559 LVUGFKAMNCTGTR-UHFFFAOYSA-N 145.136 1.679 30 40 ADEB in-vitro Cc1cc(=S)[nH]cc1/C=N/O 72223774 ULYHLVQGAMSUOE-RUDMXATFSA-N 168.221 1.861 30 40 ADEB N#CC1(c2cccnc2F)CC1 95094254 JNSMZZOERNVENW-UHFFFAOYSA-N 162.167 1.776 30 40 ADEB CCCCCn1cc(C#N)cn1 96526484 CCKAVCGSBUZORN-UHFFFAOYSA-N 163.224 1.945 30 40 ADEB C=C1CC[C@@]2(C(C)=O)CO[C@@]1(C)O2 102950831 UBHGCQCEMZTODD-UWVGGRQHSA-N 182.219 1.427 30 40 ADEB Cc1ccc(C(=O)CC#N)cn1 117327529 GAZPOUYUXLVMPW-UHFFFAOYSA-N 160.176 1.486 30 40 ADEB CS(=O)(=O)OCCC1=CCCC1 228914370 IXMBDYKEBZODCJ-UHFFFAOYSA-N 190.264 1.463 30 40 ADEB C#C[C@@H](N[S@@](=O)C(C)(C)C)C1CC1 1772715105 ANVUQRVNJSZEJO-RNCFNFMXSA-N 199.319 1.450 30 40 ADEB Cc1ccc(OCC=O)cc1 2559106 KWNAUDMYKHHEOA-UHFFFAOYSA-N 150.177 1.573 30 40 ADEB C=C[C@@](C)(O)CC[C@@H]1OC1(C)C 4532779 SATQWIIUJKWZNO-WCBMZHEXSA-N 170.252 1.881 30 40 ADEB CC1=C(C)[C@]2(C#N)CC(=O)N=C2O1 5497429 OXQUXMIYYTVCJR-SECBINFHSA-N 176.175 1.149 30 40 ADEB C[C@@H](C#N)NCc1ccccc1 20177452 IGJKPBJUVZCBSM-VIFPVBQESA-N 160.220 1.688 30 40 ADEB C#C[C@@H](N)c1cccc(Cl)c1 83945087 PLBOUXLLIMQOEY-SECBINFHSA-N 165.623 1.973 30 40 ADEB O=C(/C=C(/O)C(F)F)C1CC1 100496945 GUSVQGCUEHYMQZ-ZZXKWVIFSA-N 162.135 1.673 30 40 ADEB N#Cc1ccc(C(=O)CC=O)cc1 101835519 GFWHSBLNTOJSLQ-UHFFFAOYSA-N 173.171 1.330 30 40 ADEB COc1cc(CC=O)ccc1F 104461592 HXEKPZQUBQFUTD-UHFFFAOYSA-N 168.167 1.576 30 40 ADEB CCC(=O)C(C)=C1OCCO1 1706238 QZMMFLPDZAJDSR-UHFFFAOYSA-N 156.181 1.244 30 40 ADEB CCCCCCC[C@@H](N)C(=O)O 2035158 JVPFOKXICYJJSC-MRVPVSSYSA-N 173.256 1.759 30 40 ADEB biogenic C=CCSc1nnc(C)c(O)n1 18187944 BWAQMHZNDIIZKW-UHFFFAOYSA-N 183.236 1.164 30 40 ADEB CN(C)c1ccc(C(=O)C#N)cc1 104165517 KYZSCBLSHUOGCZ-UHFFFAOYSA-N 174.203 1.459 30 40 ADEB CC(=O)/C=C(O)/C(O)=C/C(C)=O 137677401 HLFIPASKZAVILY-VHOZIDCHSA-N 170.164 1.048 30 40 ADEB C=C[C@@H]1OC[C@@H](CCCCO)O1 139514007 ZRIQNCBHTRKTIC-RKDXNWHRSA-N 172.224 1.077 30 40 ADEB O=[N+]([O-])c1cccc(C=NO)c1 254845060 GQMMRLBWXCGBEV-UHFFFAOYSA-N 166.136 1.403 30 40 ADEB CC[C@H](C=O)[C@@H](O)C(C)C 1673582 BAZLGOXNXOSVHC-SFYZADRCSA-N 144.214 1.228 30 40 ADEB FC(F)(Br)C[C@@H]1CO1 2526365 OBLLJROOZRSJJK-GSVOUGTGSA-N 186.983 1.763 30 40 ADEB Cc1cc(/C=N/O)cc(/C=N/O)c1 5361792 FBJAILXBAXGYMR-YOYBCKCWSA-N 178.191 1.611 30 40 ADEB CCN(CC)c1ccc(C#N)cn1 19437857 SHESZGFVOXMWNO-UHFFFAOYSA-N 175.235 1.799 30 40 ADEB in-vitro Cc1ccc(C[C@@H](C#N)C(=O)O)cc1 19730226 JAZNZGZHFNAQEJ-JTQLQIEISA-N 189.214 1.762 30 40 ADEB Cc1cc(CC#N)ccc1[N+](=O)[O-] 34236414 TZKDDKCXHPQTSC-UHFFFAOYSA-N 176.175 1.969 30 40 ADEB in-vitro C[C@@H](C#N)c1cccnc1 34411233 ZQCJRXRGAZPPQV-ZETCQYMHSA-N 132.166 1.709 30 40 ADEB C=CCNCCc1ccco1 49857931 JXHBTXFCUCDFOE-UHFFFAOYSA-N 151.209 1.598 30 40 ADEB in-vitro C#CC[C@@H](O)C(C)C 51074419 UIOBNJCNIYKHRJ-SSDOTTSWSA-N 112.172 1.027 30 40 ADEB in-vitro CC1(C)NCCC[C@@H]1C#N 95698512 YFAHROZGWJCZPN-SSDOTTSWSA-N 138.214 1.288 30 40 ADEB in-vitro C[Si](C)(C)C#C/C=C/CO 196042943 WKGUAYJZYDPJLJ-SNAWJCMRSA-N 154.285 1.416 30 40 ADEB C[C@]1(C#N)CCC[C@@H]1N 203820967 AOEGKMNRLSZGTI-NKWVEPMBSA-N 124.187 1.027 30 40 ADEB CCOS(=O)(=O)C[C@H](C)C(C)C 1602571 CNNYYEDRFZCIHY-QMMMGPOBSA-N 194.296 1.645 30 40 ADEB COc1ccc(C[C@H]2CO2)cc1 2005408 CLOGCPPDCZMWGQ-JTQLQIEISA-N 164.204 1.637 30 40 ADEB biogenic,in-vitro C=C[C@@H](C)CCOC(C)=O 2563355 KZUOLSGYSYIQHE-SSDOTTSWSA-N 142.198 1.762 30 40 ADEB CCCN1CCC(=NO)CC1 4291335 HNKLVQOBIKVUML-UHFFFAOYSA-N 156.229 1.322 30 40 ADEB C=CCNc1cc(COC)nc(C)n1 5669800 IXPQMPYPYJPGDO-UHFFFAOYSA-N 193.250 1.529 30 40 ADEB N#CCc1cc([N+](=O)[O-])ccc1F 16159644 SQSDEFBOBWGPAS-UHFFFAOYSA-N 180.138 1.800 30 40 ADEB in-vitro CC(C)C(=O)N1CCC(C#N)CC1 32007492 JNKKSAIWJWURDR-UHFFFAOYSA-N 180.251 1.405 30 40 ADEB CC(=O)/C=C/c1cccc(O)c1 38843224 BQQMTVHCRIOEDO-AATRIKPKSA-N 162.188 1.994 30 40 ADEB in-vitro CC(C)Cc1ccc(C#N)c(=O)[nH]1 39239477 XFALEPMMKPRCIU-UHFFFAOYSA-N 176.219 1.445 30 40 ADEB CS(=O)(=O)OCCCCN=[N+]=[N-] 77272100 YOGXRBVFOCMRQH-UHFFFAOYSA-N 193.228 1.053 30 40 ADEB in-vitro CC(C)/N=C1/CCCC1=O 98210502 RCTQOIQHWIINLX-CLFYSBASSA-N 139.198 1.589 30 40 ADEB Fc1cc(F)c2c(c1)[C@H]1O[C@@H]1C2 100234998 WFYUERDAIFRFAH-RKDXNWHRSA-N 168.142 1.961 30 40 ADEB CC(=NO)C(=O)c1ccccc1 253529456 YPINLRNGSGGJJT-UHFFFAOYSA-N 163.176 1.719 30 40 ADEB C[C@@]1(/C=N/O)CSC(=O)S1 333370 PKQORMRRDYQUDB-OVPLYUBASA-N 177.250 1.805 30 40 ADEB C=C1C(=O)O[C@@H]2C=CCCC[C@@H]12 1573319 XOJYIVGHNWZTBH-DTWKUNHWSA-N 164.204 1.824 30 40 ADEB N#CCOc1ccc(C#N)cc1 19484352 QOWBBBGCACYSHD-UHFFFAOYSA-N 158.160 1.461 30 40 ADEB in-vitro Cc1ncccc1CC#N 44368483 NNGVSUGWTHGNTM-UHFFFAOYSA-N 132.166 1.456 30 40 ADEB in-vitro CCCOCC1(C#N)CC1 85390229 ZKYLPGDXMSVIIZ-UHFFFAOYSA-N 139.198 1.717 30 40 ADEB Cc1ccc(C#C[C@H](C)O)cc1F 95633703 FTUODRPPIFRBOQ-VIFPVBQESA-N 178.206 1.866 30 40 ADEB N#Cc1coc(Br)n1 95938336 QEIQYGCSLLAGBE-UHFFFAOYSA-N 172.969 1.309 30 40 ADEB in-vitro c1cc2c(cc1[C@@H]1CO1)OCC2 217547558 CCZLUZVHFVYAMV-JTQLQIEISA-N 162.188 1.693 30 40 ADEB Cc1c(N)cc(C#N)n1C(C)C 225851595 GJOHPARDUVSKLM-UHFFFAOYSA-N 163.224 1.831 30 40 ADEB ON=Cc1ccc(N2CCCC2)o1 408847300 SYHRPRJAUXDEKQ-UHFFFAOYSA-N 180.207 1.688 30 40 ADEB C=CCN(CC=C)CCCN 20071228 PGBUHYFOFZNEPL-UHFFFAOYSA-N 154.257 1.009 30 40 ADEB C=CCCCCCC[C@@H](O)CN 26896036 IMDAYECKULOONR-SNVBAGLBSA-N 171.284 1.833 30 40 ADEB CC(C)Nc1nccnc1C#N 38864968 HCOVENGZFFLDPO-UHFFFAOYSA-N 162.196 1.169 30 40 ADEB C[C@H](N)c1ccc(C#N)cc1F 88189415 YNSAMDYSPOHAQE-LURJTMIESA-N 164.183 1.717 30 40 ADEB in-vitro N#Cc1ncccc1-n1cccn1 98210136 QVWRVMCOMFGWFN-UHFFFAOYSA-N 170.175 1.139 30 40 ADEB CCn1nccc1C(=O)/C=C\N(C)C 100967280 KYSGYYQHUDSGOA-VURMDHGXSA-N 193.250 1.161 30 40 ADEB COc1c(N)cc(C#N)n1CC(C)C 225872903 KGYHZMYBRILZHM-UHFFFAOYSA-N 193.250 1.607 30 40 ADEB CCCCCCC(=O)NO 5420156 QLMPWDWLVIWORW-UHFFFAOYSA-N 145.202 1.462 30 40 ADEB C=CCNC(=S)N1CCC(C)CC1 6263637 ZFSXEZIUZSNCNQ-UHFFFAOYSA-N 198.335 1.779 30 40 ADEB COc1ccc(C#N)cc1OC(C)=O 12364591 SYJPYEPVHDBQFL-UHFFFAOYSA-N 191.186 1.492 30 40 ADEB Cc1nc2sccn2c1C#N 13207684 AFVXRQLICXOZJZ-UHFFFAOYSA-N 163.205 1.576 30 40 ADEB in-vitro C=CCN1C[C@@H](C)N(CC=C)C[C@@H]1C 22056655 DBAQYHQULMQHQA-TXEJJXNPSA-N 194.322 1.753 30 40 ADEB in-vitro N#CCNC(=O)c1cccc(F)c1 37714200 RKKCDKKJQOXOCO-UHFFFAOYSA-N 178.166 1.079 30 40 ADEB C=CCC[C@@H](C)C(=O)O 39184556 SXUXAXVRKXYXQZ-ZCFIWIBFSA-N 128.171 1.673 30 40 ADEB CC[C@@H](N)C#Cc1ccccc1 196300046 OQWASODKXMHVRT-LLVKDONJSA-N 159.232 1.775 30 40 ADEB in-vitro COC(=O)[C@@H]1CC[C@@H]1CC#N 238337500 QDJAPPBXNHVVSM-RNFRBKRXSA-N 153.181 1.099 30 40 ADEB C=C(Cl)COC(C)=O 1681466 NPAGADDDGUIURB-UHFFFAOYSA-N 134.562 1.302 30 40 ADEB C=CCCOC 1769413 VDTUJQCSPFYIKZ-UHFFFAOYSA-N 86.134 1.209 30 40 ADEB CC(=O)/C(=N\O)[C@@H]1[C@@H](CC#N)C1(C)C 11535991 JHPAYJKVOPFBFW-FINVEZQKSA-N 194.234 1.591 30 40 ADEB biogenic CN(C)c1ccc(C#N)cc1F 36886598 UOHZUGYMWIKXBN-UHFFFAOYSA-N 164.183 1.763 30 40 ADEB in-vitro C[C@H](C#N)c1ccco1 37245441 AHAHKPCUHSTCDD-ZCFIWIBFSA-N 121.139 1.907 30 40 ADEB in-vitro C=C(C)[C@@H]1CCCCN1 72208001 INROORHAIKENKH-QMMMGPOBSA-N 125.215 1.705 30 40 ADEB CCN(C)c1cc(C)c(/C=N/O)cn1 72223224 FMDLBRNPZSGJCB-KPKJPENVSA-N 193.250 1.654 30 40 ADEB C[C@@H]1C[C@@H]1CCC=O 80113759 MARPTDMKXFVSTR-RQJHMYQMSA-N 112.172 1.622 30 40 ADEB O=C1/C(=C\O)[C@@H]2C=C[C@H]3C=C[C@H]1[C@H]32 104285354 QTYMCERUYGIAAK-WNMCNULSSA-N 174.199 1.615 30 40 ADEB Cc1cc([C@H]2CO2)n(CC2CC2)n1 217530894 SEMWFSLCRGKTHT-SNVBAGLBSA-N 178.235 1.673 30 40 ADEB O/N=C1\CCCC[C@@H]1N1CCCC1 12879528 JSTVMSJJYIKISG-SPQRFVMMSA-N 182.267 1.855 30 40 ADEB in-vitro C=CCn1c(C)cc(O)cc1=O 16776697 SYAXUKSHVJAMJX-UHFFFAOYSA-N 165.192 1.048 30 40 ADEB N#Cc1cnccc1C1CC1 17939998 YAFJSMQTZSFJOG-UHFFFAOYSA-N 144.177 1.831 30 40 ADEB CC(C)NC(C)(C)C#N 19230046 DIVFMQDYRZEDFX-UHFFFAOYSA-N 126.203 1.287 30 40 ADEB in-vitro N#CCS(=O)(=O)Cc1ccccc1 34618951 QZXGIJOYMLEXAP-UHFFFAOYSA-N 195.243 1.125 30 40 ADEB CC(C)COCC1(C#N)CCOCC1 85390506 KRQGZAUKODZNFC-UHFFFAOYSA-N 197.278 1.979 30 40 ADEB CO/N=C1\C[C@@H]2CC[C@@H]1[C@@H]2C(=O)O 217898865 BCVZNUBKLMBCHT-XWJOQKTASA-N 183.207 1.120 30 40 ADEB C#CCOc1n[nH]c2ccccc12 225770454 AANSDPWPAGMOHP-UHFFFAOYSA-N 172.187 1.575 30 40 ADEB Cc1ccnc(F)c1C#N 256054265 VQHMZLHWCIZVSC-UHFFFAOYSA-N 136.129 1.401 30 40 ADEB N#Cc1ncc(F)c(C=O)c1F 1772715662 IFVISDOCOQUVFB-UHFFFAOYSA-N 168.102 1.044 30 40 ADEB COC(=O)[C@H](C)/N=C/c1ccccc1 18210816 KFRXBPMQYDULFE-KWINOFQJSA-N 191.230 1.667 30 40 ADEB COc1ccc(C#CCO)cc1 21995677 SUSLWESCFPXNRH-UHFFFAOYSA-N 162.188 1.039 30 40 ADEB in-vitro Cc1nn(-c2ccccc2)nc1C#N 34449691 RKOKAAFLFNILHE-UHFFFAOYSA-N 184.202 1.447 30 40 ADEB in-vitro Cc1cc(F)ccc1C#CCO 37470452 PBSNAXACEBJCNG-UHFFFAOYSA-N 164.179 1.478 30 40 ADEB N#C[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C#N 100435127 DJNPQHBMESQZIP-BGZDPUMWSA-N 144.177 1.472 30 40 ADEB Cc1[nH]c(C)c(CC#N)c1CC#N 2519513 MZAAWLLFTSFJPI-UHFFFAOYSA-N 173.219 1.764 30 40 ADEB OCCCCC#CC#CCCCCO 2555309 SEWYHOMCDKWYEF-UHFFFAOYSA-N 194.274 1.318 30 40 ADEB O=C(CS)C(F)(F)F 5112717 RNKIHLWRZFZWKH-UHFFFAOYSA-N 144.117 1.048 30 40 ADEB in-vitro CC(C)n1cnnc1SCC#N 32669896 XYIPXRQGAODPOG-UHFFFAOYSA-N 182.252 1.475 30 40 ADEB N#Cc1cc([N+](=O)[O-])c(O)cc1Cl 38996720 CFNNBGJDCWYASS-UHFFFAOYSA-N 198.565 1.825 30 40 ADEB C#C[C@@H]1CCCCN1C(C)=O 39048785 GTJWFTSLKATWSH-SECBINFHSA-N 151.209 1.021 30 40 ADEB in-vitro N#CCCCN1CCCC[C@H]1CO 42222042 JERQYXFJMHLSCV-JTQLQIEISA-N 182.267 1.137 30 40 ADEB Cc1c(C#N)cccc1CN(C)C 75564840 SDRZUWNFKYGOJQ-UHFFFAOYSA-N 174.247 1.928 30 40 ADEB N#Cc1cnc(C(F)(F)F)c(N)c1 96515762 KQMXEPXQSGNSIK-UHFFFAOYSA-N 187.124 1.554 30 40 ADEB COc1cc(C(=O)CC#N)ccc1O 145108576 WDTOTJQKNABFJL-UHFFFAOYSA-N 191.186 1.497 30 40 ADEB [N-]=[N+]=Nc1ccc(CC(N)=O)cc1 200696350 GJDAESGVCHTUCZ-UHFFFAOYSA-N 176.179 1.656 30 40 ADEB C#Cc1ccoc1C 307447704 YGFIDKYMRALNOB-UHFFFAOYSA-N 106.124 1.569 30 40 ADEB C#CC(C)(C)NC(=O)NC(C)(C)C 1735458 LGGCNTIPCWIXAJ-UHFFFAOYSA-N 182.267 1.496 30 40 ADEB CCOC(=O)[C@@](F)(C#N)[C@@H](C)CC 1736182 UPAFNFMDWWFPHD-IONNQARKSA-N 187.214 1.827 30 40 ADEB C#CCN1C(=O)C(=O)c2cccc(C)c21 2024410 HUNDKGSDPDXOCQ-UHFFFAOYSA-N 199.209 1.158 30 40 ADEB C#CCC[C@](O)(C#C)CCC=C 3852391 QALZTXNWLWUDFF-LLVKDONJSA-N 162.232 1.730 30 40 ADEB CCN(CC)CCCNCCS 4775706 IJULKCMXDPHZPY-UHFFFAOYSA-N 190.356 1.238 30 40 ADEB O=C1C=C(Cl)N=CC1 8672866 GQDKSPZNLSFQEZ-UHFFFAOYSA-N 129.546 1.110 30 40 ADEB COc1ccc(CC#N)c(N)c1 16678116 LXRLGEBPPFEBNB-UHFFFAOYSA-N 162.192 1.343 30 40 ADEB in-vitro CN(C)/C=N\c1ccccc1C#N 17123269 DZVOLCHPUOIJJV-WQLSENKSSA-N 173.219 1.780 30 40 ADEB N#CCC(=O)c1cccc(C#N)c1 39956887 CWULKMSXLFIFKW-UHFFFAOYSA-N 170.171 1.655 30 40 ADEB in-vitro COC(=O)C#Cc1ccc(C)c(F)c1 70834986 NEOUJXXAAVCVNV-UHFFFAOYSA-N 192.189 1.659 30 40 ADEB CCCn1cc(C#N)cc1C(C)=O 78404429 DUJQBXKVXWLVIJ-UHFFFAOYSA-N 176.219 1.972 30 40 ADEB N/N=C1/C[C@@H]2CCC[C@@](O)(C1)C2 217620479 XRIAJQOVIITMQG-KMHNNXIKSA-N 168.240 1.016 30 40 ADEB N#C[C@@H]1CC(Cc2ccccc2)=NO1 217838499 FULPOJKCZJPTDY-NSHDSACASA-N 186.214 1.898 30 40 ADEB C=CCNc1ncnc(C)c1C 670644455 LTDRRENOBKDUIB-UHFFFAOYSA-N 163.224 1.691 30 40 ADEB CC(C)(O)C#Cc1cccs1 202631 RINFNNPKZZYICS-UHFFFAOYSA-N 166.245 1.871 30 40 ADEB CC(C)(O)c1ccc(C#N)cc1 401998 FJDCEKDPEOIGEJ-UHFFFAOYSA-N 161.204 1.786 30 40 ADEB in-vitro N#CCCC(C#N)CCC#N 1673317 RXIMZKYZCDNHPG-UHFFFAOYSA-N 147.181 1.734 30 40 ADEB in-vitro C#CCC=C 2579238 LKOBTUTURSPCEE-UHFFFAOYSA-N 66.103 1.196 30 40 ADEB in-vitro CNC(=O)Nc1ccc(C#N)cc1 32779371 QTMRREOEHNTDLL-UHFFFAOYSA-N 175.191 1.310 30 40 ADEB C#C[C@@H](O)CCc1ccccc1 38665442 RGYWMXFWIZGWSF-LLVKDONJSA-N 160.216 1.613 30 40 ADEB CCCn1cccc1C#N 39078112 MGNDDHSFHOPLSZ-UHFFFAOYSA-N 134.182 1.770 30 40 ADEB Cc1ccc([C@@H](N)C#N)cc1F 82503638 WSDTYENBHUVMGB-VIFPVBQESA-N 164.183 1.658 30 40 ADEB CC1=C/C(=N/O)C(C)=CC1=O 100060138 WFVOBEKDHZJVHM-CLFYSBASSA-N 151.165 1.292 30 40 ADEB N#C[C@@H]1C[C@@H]2CC[C@H]1O2 101384034 SOCKWJNQKNADLU-LYFYHCNISA-N 123.155 1.077 30 40 ADEB O/N=C1/CC[C@@H]2C[C@H]1CC/C2=N\O 102310659 WFJAJTJCXAZKKE-JWIMQMSTSA-N 182.223 1.857 30 40 ADEB Fc1ccc(F)c2c1OC[C@@H]1O[C@H]21 104469337 GFTUYHBPDJBUON-RCOVLWMOSA-N 184.141 1.797 30 40 ADEB in-vitro O/N=C1/CCN2CCCC[C@H]12 105957896 BHCNDTJIZUCUSC-XZZQCUQZSA-N 154.213 1.075 30 40 ADEB O=C[C@@H]1C[C@@H]2CC[C@@H]1C2 115153672 UAQYREPFSVCDHT-PRJMDXOYSA-N 124.183 1.622 30 40 ADEB C#CCCC[C@H]1C[C@@H]1O 217562086 NLHROWOWTHQMEZ-YUMQZZPRSA-N 124.183 1.171 30 40 ADEB C#C[C@H]1CC[C@@H](C(=O)OC)C1 667448210 IMRUFAKUBDDGAK-JGVFFNPUSA-N 152.193 1.209 30 40 ADEB CP(C)(=O)c1cccc(C#N)c1 1857780449 HFNCFDRBMPXZDD-UHFFFAOYSA-N 179.159 1.806 30 40 ADEB CCC[C@@H](C)C#N 1670549 FHBWGXDQIOWTCK-ZCFIWIBFSA-N 97.161 1.946 30 40 ADEB CCOC(=O)[C@]1(C)CC=CC1=O 1709975 JOAYFOUJVVWJOK-SECBINFHSA-N 168.192 1.085 30 40 ADEB N#C[C@@H]1C[C@H]2CC[C@@H]1C2 4705768 GAHKEUUHTHVKEA-RNJXMRFFSA-N 121.183 1.946 30 40 ADEB C[C@@H]1CC(=O)C[C@](C)(C#N)C1 4802001 OQNCPTDMDHJIPH-VXNVDRBHSA-N 151.209 1.905 30 40 ADEB COC(=N)N(C)/N=C\c1ccccc1 17105027 HNJBXWLVIBPYPZ-PMJAORQKSA-N 191.234 1.533 30 40 ADEB CC1(C)CC(=O)C2=CNCCN=C2C1 20674251 ITOSABZZHGJJBJ-UHFFFAOYSA-N 192.262 1.304 30 40 ADEB CC1(C)[C@H]2CC[C@]1(C#N)C(=O)C2 26441569 IQYBWXLEWKDOOH-XVKPBYJWSA-N 163.220 1.905 30 40 ADEB C=CC[C@@H](C=C)C(=O)O 34538953 OZUCHURUUWTBKY-ZCFIWIBFSA-N 126.155 1.449 30 40 ADEB COc1ccc(F)cc1C#CCO 37470724 AKNBYYSCKAMWTO-UHFFFAOYSA-N 180.178 1.178 30 40 ADEB C#CC[C@H](N)CC(F)(F)F 51075082 AUQIMLBEYWBIOG-YFKPBYRVSA-N 151.131 1.289 30 40 ADEB CCCc1nn(C(C)C)c(N)c1C#N 87503573 UNTWCPBVNULFGU-UHFFFAOYSA-N 192.266 1.870 30 40 ADEB C#Cc1cc(Cl)ncc1F 95080187 PQHQPVFHTBRVBG-UHFFFAOYSA-N 155.559 1.855 30 40 ADEB Cc1ccc(C#CCCO)cc1F 95633697 RWYCWLSGEXCYKE-UHFFFAOYSA-N 178.206 1.868 30 40 ADEB CCCCN1CCC[C@H]1C=O 141102868 QWAPNRBRSKCDFJ-VIFPVBQESA-N 155.241 1.450 30 40 ADEB Cc1cccc([C@H]2CNC[C@@H]2C#N)c1 238519189 WBCSPIKDSWZQEO-NWDGAFQWSA-N 186.258 1.822 30 40 ADEB N#Cc1cnc(Br)c(O)c1 260809086 SVYAQMQWUMUQDH-UHFFFAOYSA-N 199.007 1.421 30 40 ADEB N#C[C@H]1C[C@@]12COc1ccccc1C2=O 1391209 IVEMFZYSNHCBTF-PRHODGIISA-N 199.209 1.792 30 40 ADEB O=C1C=C(n2ccccc2=O)CCC1 1586179 LFJSNFZWPSTKGH-UHFFFAOYSA-N 189.214 1.442 30 40 ADEB C=CCSC(CC)(CC)C(N)=O 1670291 DYAWASAZUYPBDU-UHFFFAOYSA-N 187.308 1.950 30 40 ADEB CC(=O)C(=CN1CCCC1)C(C)=O 4267332 UCNYOYHRUJORSR-UHFFFAOYSA-N 181.235 1.144 30 40 ADEB C[C@@H]1C2=C(CCCC2=O)O/C1=N/O 17104709 SOYYFHTZWDRSKD-XKYLQKELSA-N 181.191 1.448 30 40 ADEB C[C@@H]1CCC[C@@H](C)N1CC#N 19477830 NLOSAIIVENGARV-RKDXNWHRSA-N 152.241 1.773 30 40 ADEB in-vitro C[C@H]1CCC(=O)[C@@H](C=O)C1 34580528 ITPAXHMRAZLLJP-NKWVEPMBSA-N 140.182 1.191 30 40 ADEB C=C[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1C=C 36448315 AUSCOWHRXXYTPI-HLTSFMKQSA-N 184.235 1.239 30 40 ADEB C[C@@H]1CCCC[C@@]12CO2 55026985 OEZJCNRSWITYNU-HTQZYQBOSA-N 126.199 1.966 30 40 ADEB CCc1c[nH]c(C#N)c1 78404993 GFSJIVYGWBCYRA-UHFFFAOYSA-N 120.155 1.449 30 40 ADEB COc1cccc(/C=N/O)c1F 98210966 KQCJAGKSZAVVOS-BJMVGYQFSA-N 169.155 1.642 30 40 ADEB COc1ccc(O)c(C(=O)CC#N)c1 199557807 LIQHAYUAMIWGOT-UHFFFAOYSA-N 191.186 1.497 30 40 ADEB N#Cc1c(F)ncc2c1CCCC2 256050215 DFBSSCVDGWXZQJ-UHFFFAOYSA-N 176.194 1.971 30 40 ADEB Cc1cnc(C(=O)CC#N)s1 1857794188 LOYNTXNJOIMDCY-UHFFFAOYSA-N 166.205 1.548 30 40 ADEB C=CCCC[C@H](C)CO 34621589 UVGLIWCAMUOQPL-QMMMGPOBSA-N 128.215 1.971 30 40 ADEB C[C@H](C#N)Oc1ccc(C=O)cc1 47873869 QNECGSPKRWDDLX-MRVPVSSYSA-N 175.187 1.790 30 40 ADEB in-vitro CCN1CCCC[C@H]1C=O 54237231 RSTNKUKGWFDGPO-QMMMGPOBSA-N 141.214 1.060 30 40 ADEB C[C@@H](C=O)N(C(=O)O)C(C)(C)C 83434091 AZYGCHNLLWTXNY-LURJTMIESA-N 173.212 1.352 30 40 ADEB N#Cc1c(-c2cccnc2)noc1N 83965542 IQWYYKZUOJWSED-UHFFFAOYSA-N 186.174 1.190 30 40 ADEB COc1cccc([C@H](C#N)OC)c1 85090774 UQJPQYTZCLYJML-JTQLQIEISA-N 177.203 1.906 30 40 ADEB C#Cc1cn(CCF)nc1C 95098652 WKTLHDPERHCMRG-UHFFFAOYSA-N 152.172 1.142 30 40 ADEB COCCn1ncc(Cl)c1C#N 96524371 KYXZVIOHQGBRSG-UHFFFAOYSA-N 185.614 1.055 30 40 ADEB CCC(=O)[C@H]1C(=O)C=C(CC)OC1=O 100133406 FQACUYHSGADIKX-VIFPVBQESA-N 196.202 1.002 30 40 ADEB CCN(CC)[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2 100965924 MZIMVNIJOHGTKW-DSHQRIBQSA-N 196.294 1.957 30 40 ADEB OCCC/N=C\c1ccccc1O 104065392 MYSTUIGLEIJFMS-FLIBITNWSA-N 179.219 1.194 30 40 ADEB C[C@H]1C2=C(CCCC2=O)O/C1=N/O 104195294 SOYYFHTZWDRSKD-MNEMZKOVSA-N 181.191 1.448 30 40 ADEB C=C(C)[C@@H]1C[C@H](O)[C@H]2O[C@]2(C)C1 104210126 CKMIMEZOECJNFX-UTINFBMNSA-N 168.236 1.491 30 40 ADEB CC(=O)Oc1c(C)cccc1/C=N/O 216770552 RXJMNQZHSODJLD-IZZDOVSWSA-N 193.202 1.728 30 40 ADEB C[C@@H]1C[C@@H]2O[C@H]2CN1CC1CC1 252510028 ZALJATGTLBAIGI-JEZHCXPESA-N 167.252 1.258 30 40 ADEB Cc1cc(N2CC(C#N)C2)nc(C)n1 390829632 FOQDYVTZSKBXTE-UHFFFAOYSA-N 188.234 1.053 30 40 ADEB N#Cc1ccc(/C=N/O)cc1 2573582 XUPNOABKAQYYOD-UXBLZVDNSA-N 146.149 1.366 30 40 ADEB in-vitro C/C(=N\N)c1ccccc1 4530126 LEXOZHHIDPMMAC-JXMROGBWSA-N 134.182 1.369 30 40 ADEB CC(=O)/C=C(\C)OC(C)=O 5183507 LBQVXEZJUOFPFA-GQCTYLIASA-N 142.154 1.042 30 40 ADEB CC(=O)C/C(=N/O)C(F)(F)F 16807316 NGBGOHIPOFNWKM-WTKPLQERSA-N 169.102 1.358 30 40 ADEB CCOC(=O)C1CCC(C=O)CC1 34087314 PRZDWMBBAYQZOR-UHFFFAOYSA-N 184.235 1.555 30 40 ADEB C#Cc1cnn(CC)c1C 72339678 UYDQKMROEOSXAL-UHFFFAOYSA-N 134.182 1.193 30 40 ADEB Cc1cc(N)c(C#N)cc1C 104513815 LMPSFSZHAAUWIO-UHFFFAOYSA-N 146.193 1.757 30 40 ADEB C[C@@H](C#N)C1CCC1 114879015 NVZWRBQRSDRIGC-LURJTMIESA-N 109.172 1.946 30 40 ADEB C#C[C@@H](O)c1ccccc1O 140139340 ZGEVEJIVAMKDIG-MRVPVSSYSA-N 148.161 1.059 30 40 ADEB CCn1cc(C#N)cc1C(C)=O 78404428 FMCGZQDVGWUQGU-UHFFFAOYSA-N 162.192 1.582 30 40 ADEB Cc1ccccc1C(=O)C[N+](=O)[O-] 100356780 NKODEAVBLQJJIZ-UHFFFAOYSA-N 179.175 1.454 30 40 ADEB CC(=O)C(=CNCC(C)C)C(C)=O 100361541 HQKDVFRLRBXRNO-UHFFFAOYSA-N 183.251 1.294 30 40 ADEB O=C1c2ccccc2CC[C@H]1[N+](=O)[O-] 101035886 AFWGQFSYASSTII-SECBINFHSA-N 191.186 1.461 30 40 ADEB O=C1C=CC(=C2NC=CS2)C=C1 103706197 LMMPCMRUGFBCPV-UHFFFAOYSA-N 177.228 1.701 30 40 ADEB in-vitro C[C@@H](C#N)C(=O)N[C@H]1CSC1(C)C 306421475 ZOGZXBVWXXTFLU-BQBZGAKWSA-N 198.291 1.156 30 40 ADEB Cc1cccc(C[C@H](S)C(=O)O)c1 5546224 BUMQZDMLWMQOIX-VIFPVBQESA-N 196.271 1.921 30 40 ADEB C=CCNC(=O)CCc1ccccc1 5899108 CEHSOGHGUSJMQJ-UHFFFAOYSA-N 189.258 1.921 30 40 ADEB N/C=N/OCc1ccccc1 6575058 ROILTULNFNMYOZ-UHFFFAOYSA-N 150.181 1.105 30 40 ADEB Cc1nc(Cl)c(C#N)cc1[N+](=O)[O-] 39432402 FVZWFEILQHGLRN-UHFFFAOYSA-N 197.581 1.823 30 40 ADEB C=C(C)/C=C/OC(C)=O 83261299 KRROLIZNADPOLD-SNAWJCMRSA-N 126.155 1.639 30 40 ADEB C[C@@H]1CC(C=O)C[C@@H](C)O1 118757109 WOEHIWKPBUWQMU-RNFRBKRXSA-N 142.198 1.389 30 40 ADEB in-vitro CC[C@@H](N)B1OC(C)(C)C(C)(C)O1 196557645 LHFCQMRZXPYWPE-SSDOTTSWSA-N 185.076 1.355 30 40 ADEB O=C1C=C2Cc3ccccc3C2=CC1=O 1693103 ZQIKSAGDJDNAEZ-UHFFFAOYSA-N 196.205 1.704 30 40 ADEB N#Cc1ccsc1NC(=O)C1CC1 2692889 BUWMJAUJURFMOU-UHFFFAOYSA-N 192.243 1.968 30 40 ADEB CC[C@](C)(S)CN 5887812 ORQVOJZUIFTKPD-YFKPBYRVSA-N 119.233 1.044 30 40 ADEB N#C[C@@H]1CC(=O)c2ccccc2C1=O 6576035 LGPGMCJXBVJZKO-ZETCQYMHSA-N 185.182 1.595 30 40 ADEB N/N=C\c1ccc2ccccc2n1 17159245 BZMACHUNHDHDHT-GHXNOFRVSA-N 171.203 1.527 30 40 ADEB N#Cc1ccc(OC(F)F)nc1 47203197 RASGKOKUJVRDAN-UHFFFAOYSA-N 170.118 1.555 30 40 ADEB C=CCOCCCF 72265760 DYFQKJXQIXNHAZ-UHFFFAOYSA-N 118.151 1.549 30 40 ADEB N#CCc1cc(Br)ccn1 91364283 PGQNQSWJQOUINY-UHFFFAOYSA-N 197.035 1.910 30 40 ADEB in-vitro C=C(C)[C@]1(C)C[C@@H]1C(=O)O 5377689 BGSHFZLVGCJRJC-SVRRBLITSA-N 140.182 1.673 30 40 ADEB C=CCC/C=C(\C)CO 21999052 LLYYICOAYKKWFI-SOFGYWHQSA-N 126.199 1.891 30 40 ADEB CC(C)(C)OC(=O)[C@@H]1[C@H](C=O)C1(C)C 34611770 JCOOCDUHQWDERL-YUMQZZPRSA-N 198.262 1.799 30 40 ADEB in-vitro C#C[C@H](O)C1CCCC1 83053123 QQZRRDODGAIGQY-QMMMGPOBSA-N 124.183 1.171 30 40 ADEB COc1ccc(C#N)cc1CO 86485937 MUJVHPVZSZMEQW-UHFFFAOYSA-N 163.176 1.059 30 40 ADEB CC1(C)OB(C2=CN=NC2)OC1(C)C 203757555 XOJIHHUVWAECLP-UHFFFAOYSA-N 194.043 1.968 30 40 ADEB N#C[C@@H]1CCO[C@@H]1C(F)F 225755099 CLPRIAUHUKWCNX-WHFBIAKZSA-N 147.124 1.180 30 40 ADEB N#CC(F)(F)c1nc2cccnc2[nH]1 252497622 QKZKAOPRSSWCRR-UHFFFAOYSA-N 194.144 1.573 30 40 ADEB CO/N=C\c1ccccc1C(=O)O 5707217 GPVKHJRPJAGMAS-POHAHGRESA-N 179.175 1.365 30 40 ADEB C=CCc1cccc(N)c1N 39048310 VEMJTFKCHDTFMC-UHFFFAOYSA-N 148.209 1.580 30 40 ADEB in-vitro CC1(C)CC(=O)C(=N\O)/C(=N/O)C1 100942562 YFSCVZVLHXMHFB-WMARFAMYSA-N 184.195 1.036 30 40 ADEB O=C1/C(=N/O)CCc2ccccc21 102818715 CMBOOGVJHNRHQC-PKNBQFBNSA-N 175.187 1.646 30 40 ADEB CC1(C)[C@]2(C=O)CC[C@]1(C)C(=O)C2 217716511 UVZBTUPFCPTRGG-GHMZBOCLSA-N 180.247 1.971 30 40 ADEB CC1(C)[C@@H]2C[C@@H]1C/C(=N\O)[C@@]2(C)O 245380788 MFPCIFGOPFVBDU-QEPCHTQZSA-N 183.251 1.634 30 40 ADEB C=C(Cl)[C@@H]1CO1 2048209 JUFJKQAEILBFHO-BYPYZUCNSA-N 104.536 1.138 30 40 ADEB C=C(C)C#C[C@H](O)C(C)C 2390337 BFMYHVFFFLJULH-VIFPVBQESA-N 138.210 1.583 30 40 ADEB Cc1ccn(CCC#N)n1 2584642 SEWXMNYWIRHFGL-UHFFFAOYSA-N 135.170 1.105 30 40 ADEB Cc1ccc(-n2ncc(C#N)n2)cc1 34122126 JRXYJOHTLTYHMT-UHFFFAOYSA-N 184.202 1.447 30 40 ADEB CCc1c(C)nn(CC=O)c1C 34926085 QKMAVJQFINUQLS-UHFFFAOYSA-N 166.224 1.261 30 40 ADEB CC1(C)[C@]2(C(=O)O)CC[C@@]1(C=O)C2 85398867 FFMRVUMRKCLTOM-VHSXEESVSA-N 182.219 1.466 30 40 ADEB Cc1ccc(NC(=O)/C=N\O)cc1 100469423 AEWRKRLVPROQRN-POHAHGRESA-N 178.191 1.394 30 40 ADEB Cc1ccc([C@H](CC#N)NN)cc1 104561053 JMWGPIYTKLCPAX-JTQLQIEISA-N 175.235 1.413 30 40 ADEB C=C1C[C@@H]2CC[C@H](C1)N2C(C)=O 659786446 ZJRJZHOTUCIOEB-AOOOYVTPSA-N 165.236 1.716 30 40 ADEB CN1OC(=O)OC2(CCCCC2)C1=O 1582377 JWZGHIJGWZKBNN-UHFFFAOYSA-N 199.206 1.230 30 40 ADEB CCNC(=O)Nc1ccccc1C#N 4091850 SERGPZLTBPBYNG-UHFFFAOYSA-N 189.218 1.700 30 40 ADEB Fc1cccc2c1C[C@@H]1O[C@H]21 19796243 RULQWECAZVIBNL-DTWKUNHWSA-N 150.152 1.822 30 40 ADEB CC[C@H](C)C(=O)CC#N 20385331 XWIHHAWAPXYFOX-LURJTMIESA-N 125.171 1.515 30 40 ADEB CCN(C)c1ncc(C#N)cc1C 72222192 JUKRUPQLUHXTMR-UHFFFAOYSA-N 175.235 1.718 30 40 ADEB O=C(O)C[C@]1(CS)C[C@@H]1F 98181776 DKZBZWHPRRJLSU-NJGYIYPDSA-N 164.201 1.119 30 40 ADEB C=CCn1nc(C(C)C)c(C#N)c1N 225836712 YXLADEJRGGOYLW-UHFFFAOYSA-N 190.250 1.646 30 40 ADEB CN(C)N=Cc1cc(Cl)ccc1O 257350863 AQTCJZXPKUPBKW-UHFFFAOYSA-N 198.653 1.941 30 40 ADEB C#CC1(C2CC2)CC1 584880814 NJHXIWJLMNRPAX-UHFFFAOYSA-N 106.168 1.810 30 40 ADEB Cn1cc(C#N)c2ncc(F)cc21 953069728 RCSCHROXRBVQQZ-UHFFFAOYSA-N 175.166 1.584 30 40 ADEB C[C@H]1C[C@@H](C)CN(CC#N)C1 16809861 KEHLLCJFZXAPCW-DTORHVGOSA-N 152.241 1.488 30 40 ADEB in-vitro C[C@H](O)c1cccc(C#N)c1 37180257 ZGFGALOARUPOBS-ZETCQYMHSA-N 147.177 1.612 30 40 ADEB in-vitro Cc1ccc(C(=O)CC#N)nc1 44563823 VXBQUNZAXREHGC-UHFFFAOYSA-N 160.176 1.486 30 40 ADEB C#Cc1ccn2ccnc2c1 89201420 UEZAQLOLACYYDO-UHFFFAOYSA-N 142.161 1.316 30 40 ADEB N#C[C@@H]1CCc2cn[nH]c2C1 219195706 YFHWVZRBBGQYBH-ZCFIWIBFSA-N 147.181 1.038 30 40 ADEB CNc1nc(C)c(C#N)cc1C(C)=O 12408763 PSPWJGWIAOCAQI-UHFFFAOYSA-N 189.218 1.506 30 40 ADEB C/C=C\C#C/C=C1\C=CC(=O)O1 14587412 ZNOFNADHELRFDF-NRNOEJAFSA-N 160.172 1.563 30 40 ADEB Cc1csc(/C(C#N)=N\O)n1 17837217 CHOVGJJHNHSEPT-UITAMQMPSA-N 167.193 1.153 30 40 ADEB N#CCc1nc2cc(F)ccc2[nH]1 26471035 YWFLAMGQWYAIFX-UHFFFAOYSA-N 175.166 1.768 30 40 ADEB N#Cc1ccc(C(=O)N2CCC2)cc1 39975645 XMNFUUCYTTWVJQ-UHFFFAOYSA-N 186.214 1.404 30 40 ADEB N#Cc1ccc(CNCCF)cc1 87774807 KKRBDHJODLGNOU-UHFFFAOYSA-N 178.210 1.617 30 40 ADEB c1ccc(CN2CC[C@H]3O[C@@H]3C2)cc1 103719308 JFKIYXNTBUQZJM-VXGBXAGGSA-N 189.258 1.660 30 40 ADEB CCC(O)(CC)/C(C)=N/O 104200788 DDZYLOKBCNVZTC-SOFGYWHQSA-N 145.202 1.388 30 40 ADEB COC(=O)C1=CC(=O)[C@H]2CCCC[C@@H]12 104275855 AYJPOMUIJCKGMH-SFYZADRCSA-N 194.230 1.475 30 40 ADEB C=C[C@H](O)CCCCCCC(=O)O 164063159 MDUTZAILHVJRGR-VIFPVBQESA-N 186.251 1.959 30 40 ADEB biogenic,in-vitro CC(CC(C)C)=NO 252339295 ZKALVNREMFLWAN-UHFFFAOYSA-N 115.176 1.883 30 40 ADEB FC1=CC[C@@H]2C(=C1)O[C@H](F)[C@H]1O[C@H]21 1083802369 RPKJYMMYLVFCML-ZLNHGNLKSA-N 186.157 1.837 30 40 ADEB O=C(/C=N/O)Nc1ccc(Cl)cc1 131729 HPTQNIZSFRLFIU-BJMVGYQFSA-N 198.609 1.739 30 40 ADEB CC(C)C[C@@H](C)[C@H](C#N)C(N)=O 1710256 ITZSEDHRDGBEHQ-SFYZADRCSA-N 168.240 1.294 30 40 ADEB CCCCC1=C[C@@]1(C#N)[N+](=O)[O-] 5782285 FQESXIMXYIVQQM-QMMMGPOBSA-N 166.180 1.656 30 40 ADEB O=C1c2ccccc2OC[C@@H]1/C=N/O 8655234 PPZNTUXBLVDDKW-AUEGDVLESA-N 191.186 1.338 30 40 ADEB CCC(=N/O)/C(C)=N\O 17149433 AACZKKTXNWTCOF-PEPZGXQESA-N 130.147 1.077 30 40 ADEB Cc1ccccc1CC(=O)NO 19425459 LHZYGVQTVOOQJB-UHFFFAOYSA-N 165.192 1.043 30 40 ADEB N#CCCOc1ccccc1C#N 19441660 FBKRDJYGWLSUFM-UHFFFAOYSA-N 172.187 1.851 30 40 ADEB C[C@H]1C=CC2=C(CCCC2=O)O1 26897573 TZDNUIAAQCSNHY-ZETCQYMHSA-N 164.204 1.968 30 40 ADEB N#Cc1ccc(-c2ccnc(N)n2)cc1 47846513 PHCGCSLINHWDAB-UHFFFAOYSA-N 196.213 1.597 30 40 ADEB Cc1cc([N+](=O)[O-])cnc1CC#N 63046479 ZLJHIKPSNBXLBU-UHFFFAOYSA-N 177.163 1.364 30 40 ADEB C#CCCNCC(F)(F)F 82496831 XJXSSYBIBFKTHZ-UHFFFAOYSA-N 151.131 1.162 30 40 ADEB in-vitro CO[C@]1(C#N)CCSC1 85091091 FNVNTRBYTGERTF-LURJTMIESA-N 143.211 1.032 30 40 ADEB CC1(C)CC=CC1=O 135685716 OUDVKHIZRZRHGO-UHFFFAOYSA-N 110.156 1.542 30 40 ADEB c1ccc([C]2CO2)cc1 1560406160 CZUVQVLSBPAUIB-UHFFFAOYSA-N 119.143 1.597 30 40 ADEB C=CCn1c(CN)nc2ccccc21 19734164 QNUCZUQNTWVZRU-UHFFFAOYSA-N 187.246 1.681 30 40 ADEB CCC1=CC(=O)CC1 32225993 XHAHAEVXYYITIQ-UHFFFAOYSA-N 110.156 1.686 30 40 ADEB C=C(C)Cn1cc(C(=O)O)cn1 36777994 LLBHTIPZQZCUSJ-UHFFFAOYSA-N 166.180 1.157 30 40 ADEB CSc1ccc(C#N)cc1N 38063487 MMMOLDWACARVRL-UHFFFAOYSA-N 164.233 1.862 30 40 ADEB in-vitro C=CCOc1cccc(C(N)=O)c1 70461257 IUASJOCGMXHCJA-UHFFFAOYSA-N 177.203 1.350 30 40 ADEB CCOC(=O)[C@](F)(C#N)CC(C)C 2035874 LETAXYVSRPUGKZ-SECBINFHSA-N 187.214 1.827 30 40 ADEB Cc1ccc(F)c(NC(=O)CC#N)c1 4105191 MCGLPXYOVWMSSH-UHFFFAOYSA-N 192.193 1.986 30 40 ADEB CCO/C=C/C(=O)C(F)(F)Cl 6594583 TWVHVIKKHIBYQU-ONEGZZNKSA-N 184.569 1.937 30 40 ADEB Cc1cc(CC#N)nc(C)n1 20282242 GDTGZRWFBQLUQM-UHFFFAOYSA-N 147.181 1.160 30 40 ADEB in-vitro C=Cc1nc(C)ccc1C#N 39050191 DTFSPWFVQXQZLQ-UHFFFAOYSA-N 144.177 1.905 30 40 ADEB Cc1cc(CC=O)ccc1F 43502280 WIDGVYPOOMTWFB-UHFFFAOYSA-N 152.168 1.876 30 40 ADEB CCCCC(=O)Nc1[nH]ncc1C#N 72260309 ZNQLGYOVDFSMPI-UHFFFAOYSA-N 192.222 1.410 30 40 ADEB Cc1ccc(CS)nc1 83137739 KPSSDFRMRPLAKU-UHFFFAOYSA-N 139.223 1.820 30 40 ADEB COC(=O)[C@@]1(C)O[C@@]1(C)CC(C)C 85658050 WZFNPMRUSGUGSC-VHSXEESVSA-N 186.251 1.753 30 40 ADEB C1[C@H]2[C@H]3C[S@+]4C[C@@H]3[C@H]1C[C@@H]24 104057096 MECTUOWHJKYWHC-BWTWBLBVSA-N 153.270 1.273 30 40 ADEB COc1ccc(C#N)c2c1CCC2=O 238341834 JNDMSTISOVFAHW-UHFFFAOYSA-N 187.198 1.696 30 40 ADEB C=CCNC(=S)NCc1ccco1 1796569 WHBFUJAOSAQUHQ-UHFFFAOYSA-N 196.275 1.430 30 40 ADEB CC1=Nc2c(C#N)ncn2N=C(C)C1 5501497 DJGSKPIYTNUABV-UHFFFAOYSA-N 187.206 1.475 30 40 ADEB Cc1ccc(/C(N)=N/O)c(C)c1 6425989 IFFWMMRYAJUJOW-UHFFFAOYSA-N 164.208 1.398 30 40 ADEB CC(=O)N1CCCC[C@@H]1C/C(C)=N/O 12417343 ADADHCTWSHXGOP-MXBGMFSPSA-N 198.266 1.628 30 40 ADEB N#Cc1ccc(C2CC2)[nH]c1=O 29753758 BQYXOZOSMCJKKJ-UHFFFAOYSA-N 160.176 1.124 30 40 ADEB in-vitro N#Cc1c[nH]cc1C(F)(F)F 34478215 FZFOKKMPWYPLEI-UHFFFAOYSA-N 160.098 1.905 30 40 ADEB C[C@@H](C#N)C1CCNCC1 34580556 LRWFHPWEQXPIDX-ZETCQYMHSA-N 138.214 1.146 30 40 ADEB N/N=C1/C[C@H]2CCC[C@](O)(C1)C2 217620388 XRIAJQOVIITMQG-FCRHAOPFSA-N 168.240 1.016 30 40 ADEB C=C1CCN(C(C)=O)CC1 163661 SCRVAOXFSUATBN-UHFFFAOYSA-N 139.198 1.185 30 40 ADEB N#Cc1cccnc1-n1cccc1 4054869 BCZSGPZAZWIPTE-UHFFFAOYSA-N 169.187 1.744 30 40 ADEB C[C@@H]1Cc2cc(C#N)ccc2O1 10299038 RBXXBXBPQOHEEU-SSDOTTSWSA-N 159.188 1.882 30 40 ADEB C#CCNC(=O)[C@H]1CC=CCC1 12976148 ZFNNWNAUHKNSSN-VIFPVBQESA-N 163.220 1.092 30 40 ADEB CC1CC(=O)C(=CN(C)C)C(=O)C1 20153902 MYBHPGGKRQVRKK-UHFFFAOYSA-N 181.235 1.000 30 40 ADEB N#Cc1ccc2c(c1)CC[C@H]2O 34307978 XWJWSNVCZKWXST-SNVBAGLBSA-N 159.188 1.538 30 40 ADEB C[C@]1(O)CC(=O)C=C(c2ccco2)C1 40538558 PUTJOOVUKNGWGR-LLVKDONJSA-N 192.214 1.777 30 40 ADEB COc1c(F)cc(C#N)cc1[N+](=O)[O-] 57351198 FJTDBKZTKOLNDJ-UHFFFAOYSA-N 196.137 1.614 30 40 ADEB CC(C)(C)c1nc(CC#N)no1 71495845 WFFBJBZMXUVPAK-UHFFFAOYSA-N 165.196 1.433 30 40 ADEB C=CCOC(=O)[C@H]1CC[C@@H]2O[C@@H]2C1 4782989 WRGWYAZIVRHPFP-XHNCKOQMSA-N 182.219 1.283 30 40 ADEB O=C(/C=C/c1ccccc1)NO 8615353 UVDDFTZLVFIQFL-VOTSOKGWSA-N 163.176 1.205 30 40 ADEB in-vivo CCCCC/C(C)=N/NC(N)=S 16889995 IYMHOVBBCZDERC-JXMROGBWSA-N 187.312 1.776 30 40 ADEB N#Cc1ccc(F)nc1F 71624121 BAMJLRZKCSLZHA-UHFFFAOYSA-N 140.092 1.231 30 40 ADEB CC(C)(C#N)CCn1ncccc1=O 83640570 LPNZGYDYBPXQLT-UHFFFAOYSA-N 191.234 1.183 30 40 ADEB COc1ccc(C#C[C@H](C)O)cc1F 95632215 CEJXWGZZSJYQOZ-QMMMGPOBSA-N 194.205 1.567 30 40 ADEB CC(C)(C)[C@H](C#N)CC=O 98175444 UYHGGRZEOIZFPJ-ZETCQYMHSA-N 139.198 1.761 30 40 ADEB CC/C(=N/O)c1cnnc(SC)n1 102441287 RCYVEPRKIIBJKZ-WZUFQYTHSA-N 198.251 1.182 30 40 ADEB CCC(=N/O)/C(C)=N/O 104331020 AACZKKTXNWTCOF-GUBXDBFYSA-N 130.147 1.077 30 40 ADEB O=C1C=CC2(C=C1)CCCO2 147836245 MAMBDZXAHPWGOT-UHFFFAOYSA-N 150.177 1.231 30 40 ADEB C=CCN1C[C@H](C)N(CC=C)C[C@@H]1C 227629209 DBAQYHQULMQHQA-RYUDHWBXSA-N 194.322 1.753 30 40 ADEB N#Cc1ccnc(OC(F)(F)F)c1 238526290 FEWRCXDOJDWGPO-UHFFFAOYSA-N 188.108 1.852 30 40 ADEB CO/N=C1/CC(C)(C)Cc2nonc21 5191034 UXCILXRWEOJICP-POHAHGRESA-N 195.222 1.393 30 40 ADEB COc1ccc([C@@H](C#N)C=O)cc1 5513398 OVPJJTPUGRLNMG-VIFPVBQESA-N 175.187 1.501 30 40 ADEB C=CC[C@@H]1CC=C[C@H](C)N1 5723285 PSNCFOFVFFJWLI-DTWKUNHWSA-N 137.226 1.869 30 40 ADEB N#Cc1cnn2ccccc12 24728882 QHYZFTNTVXUBOP-UHFFFAOYSA-N 143.149 1.206 30 40 ADEB in-vitro CCC[C@]1(C)CO1 32152734 FFXMEOKFDOVSGT-ZCFIWIBFSA-N 100.161 1.575 30 40 ADEB CCCOCC1(C#N)CCOCC1 85390498 RIYVFHOINNULAP-UHFFFAOYSA-N 183.251 1.733 30 40 ADEB N#Cc1nc(Cl)cc(Cl)n1 96032758 CWTRWPGRAQQDOY-UHFFFAOYSA-N 173.990 1.655 30 40 ADEB CC/C(=N/O)c1ccc(O)cc1 100010444 PKYVORCYLUSKQL-KTKRTIGZSA-N 165.192 1.981 30 40 ADEB CCn1ncc2c1C[C@H](C#N)CCC2 575422732 CGDFXBFOBVHXGC-SECBINFHSA-N 189.262 1.922 30 40 ADEB CCCOCCC#N 1641037 RBCSSAWYWYRREH-UHFFFAOYSA-N 113.160 1.327 30 40 ADEB CON=C(C)C 5048375 QMOLZSLXSAVSPU-UHFFFAOYSA-N 87.122 1.029 30 40 ADEB C=CCn1c(CCCO)n[nH]c1=S 5668221 SJLNLYCHKLPFFW-UHFFFAOYSA-N 199.279 1.052 30 40 ADEB Cn1nccc1-c1cccc(C#N)c1 12370654 NEFOVTAGRMOIIV-UHFFFAOYSA-N 183.214 1.959 30 40 ADEB in-vitro C/C=C/C#C/C=C1/C=CC(=O)O1 12402912 ZNOFNADHELRFDF-KRIUCBPDSA-N 160.172 1.563 30 40 ADEB N#CCNCc1cccc(Cl)c1 20365652 QODHOPGIXQTFOQ-UHFFFAOYSA-N 180.638 1.953 30 40 ADEB N#C[C@@H]1CCCCCC1=O 23704454 BRYGFWGUISGAND-ZETCQYMHSA-N 137.182 1.659 30 40 ADEB in-vitro C#Cc1cc(C#N)ccc1OC 39089408 YSQRMFKWXZQYBT-UHFFFAOYSA-N 157.172 1.548 30 40 ADEB O=C[C@H]1C[C@@H]2CC[C@@H]1C2 100005640 UAQYREPFSVCDHT-BWZBUEFSSA-N 124.183 1.622 30 40 ADEB N#Cc1cc(N)c(O)cc1Cl 199794152 HQNWRKXDDZHVSC-UHFFFAOYSA-N 168.583 1.499 30 40 ADEB CO/N=C1\C[C@H]2CC[C@@H]1[C@@H]2C(=O)O 217898927 BCVZNUBKLMBCHT-PCPSSLSWSA-N 183.207 1.120 30 40 ADEB CCC[C@H](C=O)CCOC 575423226 LIMLLHARECIXQM-QMMMGPOBSA-N 144.214 1.638 30 40 ADEB C=C(C)C#C[C@@](C)(O)CC 2390312 VSSPEZDVPCUEIR-VIFPVBQESA-N 138.210 1.727 30 40 ADEB CC(C)=CCS 5138189 GYDPOKGOQFTYGW-UHFFFAOYSA-N 102.202 1.882 30 40 ADEB endogenous,in-man N#C[C@@H](N)c1ccc(Cl)cc1 20174087 JAUKOLRHHAJVST-MRVPVSSYSA-N 166.611 1.863 30 40 ADEB in-vitro N/C(CCNC1CCCCC1)=N\O 66111290 FEYHTYBDGYGTFM-UHFFFAOYSA-N 185.271 1.045 30 40 ADEB C[C@@H](N)c1ccccc1C#N 83592901 LGMNBLFPWQROHD-SSDOTTSWSA-N 146.193 1.578 30 40 ADEB O/N=C/c1ccc(F)cc1O 100474954 YTEUPNSPFUDNBK-RUDMXATFSA-N 155.128 1.339 30 40 ADEB CC(C)CN1CCC[C@@H]1[C@H]1CO1 242498511 HJUGVRVPDFEVEF-NXEZZACHSA-N 169.268 1.506 30 40 ADEB CNC(=O)O/N=C(\SC)C(C)C 5452575 ZMDZXZGBNAZQKL-TWGQIWQCSA-N 190.268 1.675 30 40 ADEB C/C(=N\O)c1ccco1 12866695 RCUXWEHXMOUJCX-FNORWQNLSA-N 125.127 1.478 30 40 ADEB CCc1cccnc1C#N 14982524 COPNNCNAIOAIDF-UHFFFAOYSA-N 132.166 1.516 30 40 ADEB in-vitro C[C@H](C#N)C(=O)c1cccnc1 36931529 LKDLFENREDXOBV-SSDOTTSWSA-N 160.176 1.424 30 40 ADEB in-vitro COc1ccccc1C#CCO 37470419 OORZHVUPVOVKCN-UHFFFAOYSA-N 162.188 1.039 30 40 ADEB C[C@H](C=O)CC1CCOCC1 82762790 KIVSSQATIPRDSY-QMMMGPOBSA-N 156.225 1.638 30 40 ADEB in-vitro CC1(C)CC[C@H]2O[C@@H]2C1 100458809 WXICLKYYGYQIGX-RNFRBKRXSA-N 126.199 1.964 30 40 ADEB in-vitro O/N=C1/CCOc2c(F)cccc21 100546969 OFOMMTJRFCSXNT-FLIBITNWSA-N 181.166 1.787 30 40 ADEB N#Cc1c[nH]c2cc(F)ncc12 953068539 ZUNWXNOYJNZUHY-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB C=C[C@](C)(C(=O)O)C(C)C 2032060 SFJVGRRERXPSHN-QMMMGPOBSA-N 142.198 1.919 30 40 ADEB C#CCOc1ccc(CO)cc1Cl 2093703 XWVZJFFXRGOLAT-UHFFFAOYSA-N 196.633 1.844 30 40 ADEB CN[C@@]1(C#N)CCC[C@@H](C)C1 26515448 HPNGIDYZJBTBLJ-BDAKNGLRSA-N 152.241 1.678 30 40 ADEB in-vitro N#Cc1ccc(N2CCC2)nc1 32899474 NDFNUDGGONXILZ-UHFFFAOYSA-N 159.192 1.163 30 40 ADEB C=CCN(CC=C)C1CCNCC1 42783290 HFYMOKHSZMXZCU-UHFFFAOYSA-N 180.295 1.412 30 40 ADEB c1cc2c(cc1[C@@H]1CO1)CCO2 55026784 NKHQYVMALMRRIA-JTQLQIEISA-N 162.188 1.693 30 40 ADEB N/C(=N\O)C1(c2ccccc2)CC1 62780126 QSLURBVCIYBHAF-UHFFFAOYSA-N 176.219 1.465 30 40 ADEB N#CCCOCC(F)F 72265862 ILHGGPWCYULXAZ-UHFFFAOYSA-N 135.113 1.182 30 40 ADEB in-vitro CCOC(=O)[C@H]1O[C@]1(C)C(C)(C)C 84324410 ILXOSJGNGUMRTP-XCBNKYQSSA-N 186.251 1.753 30 40 ADEB N#C/C(=N/O)C(=O)c1ccccc1 148076120 UYHIABRJWZMTSW-FLIBITNWSA-N 174.159 1.223 30 40 ADEB N#Cc1cccn1C[C@H]1CCCO1 160453708 FYNBXHXQFTXLNU-SNVBAGLBSA-N 176.219 1.539 30 40 ADEB Cc1cccc([C@H]2CNC[C@H]2C#N)c1 238519400 WBCSPIKDSWZQEO-VXGBXAGGSA-N 186.258 1.822 30 40 ADEB CCC[C@@H](C#N)C(=O)OCC 1695052 MLVRCZPSHCVRHN-ZETCQYMHSA-N 155.197 1.489 30 40 ADEB in-vitro CC(C)(C)OC(=O)N[C@H](C=O)C1CC1 39091270 BLUHNUHHIPWXNR-MRVPVSSYSA-N 199.250 1.489 30 40 ADEB C[C@H](C#N)CC(=O)OC(C)(C)C 95347533 TYJGJGPXDWBTFW-ZETCQYMHSA-N 169.224 1.878 30 40 ADEB in-vitro CN1[C@H]2CC[C@H]1CC(C#N)C2 100240593 DOUCIMIQXTWTDF-IUCAKERBSA-N 150.225 1.383 30 40 ADEB in-vitro COc1ccc2c(c1)CC=CC2=O 100643881 QZAHDFQCYGGCTB-UHFFFAOYSA-N 174.199 1.990 30 40 ADEB Cc1ncsc1C[C@@H](C#N)C(=O)O 585656293 ZFFOTGSMSVNDHD-LURJTMIESA-N 196.231 1.218 30 40 ADEB Cn1cc(/C=N/O)c2ccccc21 2750060 KUHURMPQAAFGNR-IZZDOVSWSA-N 174.203 1.986 30 40 ADEB in-vitro C/C(=N/N=C(/N)S)c1ccncc1 15924256 SRHWTZAMPFLHAX-WDZFZDKYSA-N 194.263 1.050 30 40 ADEB C#C[C@H](O)c1ccc(C#N)cc1 34545665 JYVHGWRYMPXZHU-JTQLQIEISA-N 157.172 1.225 30 40 ADEB CCC(C#N)(CC)NC 34939466 KTYMOYWATLKXIY-UHFFFAOYSA-N 126.203 1.288 30 40 ADEB in-vitro C[C@@H]1CCC[C@@H]1C=O 39243552 VPIXRTSTGGIYQW-RNFRBKRXSA-N 112.172 1.622 30 40 ADEB Cc1ccc(F)cc1CC=O 43502282 XMTZJDQNFFMQSP-UHFFFAOYSA-N 152.168 1.876 30 40 ADEB N#CCC[C@H]1CCCO1 53338583 JBHAZBKWNJJBJZ-ZETCQYMHSA-N 125.171 1.469 30 40 ADEB C#CCn1cc(Cl)ccc1=O 71516048 ZSLUISVFGPSFCO-UHFFFAOYSA-N 167.595 1.135 30 40 ADEB Cn1ncc2c1C[C@H](C#N)CC2 219350129 WBJMWSFYGGKYAD-SSDOTTSWSA-N 161.208 1.049 30 40 ADEB NN=C1N=NC=C2C=CC=C[C@H]21 299888761 WPBPIIQLGGMJCS-SSDOTTSWSA-N 160.180 1.351 30 40 ADEB N/C(=N\O)c1c(F)cccc1F 2547181 NIVIFIAMPVFPHJ-UHFFFAOYSA-N 172.134 1.059 30 40 ADEB C1C[C@@H]2C[C@H]1[C@]1(CO1)C2 6691894 PTEQKBGZDDLLIY-GJMOJQLCSA-N 124.183 1.575 30 40 ADEB N#C[C@@H](C=O)c1ccc(F)cc1 22126377 BOLAQGFMRUSXJJ-QMMMGPOBSA-N 163.151 1.632 30 40 ADEB CNc1nc(SC)ncc1C#N 39168545 JXLBJMVSMOLNHO-UHFFFAOYSA-N 180.236 1.112 30 40 ADEB COC(=O)[C@H](C#N)Cc1ccccc1 49806356 LQAFHLCKDSSNNH-JTQLQIEISA-N 189.214 1.542 30 40 ADEB N#Cc1cccc([C@H]2CNCCO2)c1 69637421 TZCOXLOPBPHUEJ-LLVKDONJSA-N 188.230 1.219 30 40 ADEB in-vitro N#CC(C#N)[C@@H]1C(=O)Nc2ccccc21 104048875 FYALOKFQOXPYLU-JTQLQIEISA-N 197.197 1.386 30 40 ADEB C[C@H](F)CO[C@@H](C)C#N 260964871 JKRFMOQSTKJADI-WDSKDSINSA-N 131.150 1.273 30 40 ADEB C#C[C@H](NC(=O)OC(C)(C)C)C1CC1 1772715163 OGAPRXCKUGTVQU-VIFPVBQESA-N 195.262 1.923 30 40 ADEB CO[C@H](C#N)c1ccccc1 1559233 HYXJXCNHNYUWAZ-SECBINFHSA-N 147.177 1.898 30 40 ADEB N#Cc1ccccc1/C=N/O 8653190 PBMACDJMJFWTQR-UXBLZVDNSA-N 146.149 1.366 30 40 ADEB CCNC(=O)/C(=N\O)c1ccccc1 12650633 RRHULZISVJZEPF-XFXZXTDPSA-N 192.218 1.001 30 40 ADEB Cc1ncnc(C#N)c1Br 66054978 IHVQXLDXNIMTEY-UHFFFAOYSA-N 198.023 1.419 30 40 ADEB C=CCNC[C@H](CC)CCOC 85396606 VWDBLQWKIPFHJE-SNVBAGLBSA-N 171.284 1.825 30 40 ADEB C#CC1(CC)COC1 95630836 PWKYSJZYOQHHOP-UHFFFAOYSA-N 110.156 1.046 30 40 ADEB in-vitro CCOc1ccc(C#C[C@H](C)O)cc1 95632076 MIWZEQADBQCZAD-JTQLQIEISA-N 190.242 1.818 30 40 ADEB O/N=C1/CCn2cccc21 104147641 GLNIIKNEVSBOBY-VURMDHGXSA-N 136.154 1.070 30 40 ADEB N#C[C@@H]1CNC[C@H]1C1CCCCC1 259613311 GFXQBHHTVHPABN-MNOVXSKESA-N 178.279 1.926 30 40 ADEB CN(C)/N=C/C(C)(C)C 160161 GHUPKCPUHJIMJC-SOFGYWHQSA-N 128.219 1.580 30 40 ADEB C=C[C@@H]1CNCC[C@H]1CC(=O)OCC 1598850 QPGDCJOLZVWGMX-ZJUUUORDSA-N 197.278 1.351 30 40 ADEB CCCc1nc(=S)[nH]c(O)c1C#N 5009602 BETUEMGGSALGFH-UHFFFAOYSA-N 195.247 1.669 30 40 ADEB CO/N=C/[C@H](C(C)=O)c1ccccc1 5283712 QSIIFEXFAJDWMQ-OYGDSYQHSA-N 191.230 1.991 30 40 ADEB C=CCOC[C@@H]1CO[C@](C)(CC)O1 5337579 ZTSUTPAUKYZUKU-ZJUUUORDSA-N 186.251 1.731 30 40 ADEB CCC/C=N/Nc1nc(C)cc(=O)[nH]1 17354013 SCUVALLYEMXGDP-BJMVGYQFSA-N 194.238 1.276 30 40 ADEB C#C[C@H](O)c1ccccc1C 34478130 BBCJAMLQYKNHHM-JTQLQIEISA-N 146.189 1.662 30 40 ADEB CCOC(=O)c1cc(C#N)ccc1N 82046815 WTZCVXPQEHPHFP-UHFFFAOYSA-N 190.202 1.317 30 40 ADEB C/C(=N/O)C1(O)CCCCC1 104262055 YFANJPJRNSLQKV-CLFYSBASSA-N 157.213 1.532 30 40 ADEB N#Cc1ccc(O)nc1[C@@H]1CCCO1 257197522 CASMDPVGKZSBBG-QMMMGPOBSA-N 190.202 1.510 30 40 ADEB O=CC1CC(OC(F)F)C1 1857794610 DYXNRGBCXMGIOO-UHFFFAOYSA-N 150.124 1.203 30 40 ADEB Cc1c(C=O)c2ccccn2c1C#N 2522276 GCDATXRCOUTHMK-UHFFFAOYSA-N 184.198 1.932 30 40 ADEB Cc1snc(SCC#N)c1C#N 2558762 FXYZDVSVYWDQDS-UHFFFAOYSA-N 195.272 1.939 30 40 ADEB in-vitro C[N+](C)=C1CCCC1 2559175 YEPSVGAYKROSEY-UHFFFAOYSA-N 112.196 1.274 30 40 ADEB CC1=CC[C@H](C=O)CC1 4811479 YPHGCKOZJCGDTF-QMMMGPOBSA-N 124.183 1.932 30 40 ADEB C#C[C@@H](O)c1ccc(OC)cc1 5733462 NJWJWMOLQUOFJR-SNVBAGLBSA-N 162.188 1.362 30 40 ADEB in-vitro CSC(=S)N/N=C/c1ccc[nH]1 6425107 BCLJMHVMWFGIIS-WEVVVXLNSA-N 199.304 1.586 30 40 ADEB C[C@H]1C[C@@H](C)n2ncc(C#N)c2N1 20744763 KIAIOTGIWQVOAQ-NKWVEPMBSA-N 176.223 1.520 30 40 ADEB Cc1cc(/C=N/O)ccc1F 61940236 LNCVAJPROYZHPO-BJMVGYQFSA-N 153.156 1.942 30 40 ADEB Cc1cccc(C#N)c1C(=O)O 78414087 UOXNPUVCYMBNFL-UHFFFAOYSA-N 161.160 1.565 30 40 ADEB CCC[C@H](C)NC(=O)C1(C#N)CC1 87671561 SNXZDZSHFPUGKM-QMMMGPOBSA-N 180.251 1.595 30 40 ADEB Cc1ccc(C(=O)/C=N/O)cc1 331571 OLFNMQURIWJIAS-UXBLZVDNSA-N 163.176 1.638 30 40 ADEB Fc1cc(F)c2c(c1)[C@H]1O[C@H]1C2 19796245 WFYUERDAIFRFAH-DTWKUNHWSA-N 168.142 1.961 30 40 ADEB CSc1ncc(/C=N/O)cc1C 72221981 MABBWIWHUJRDSE-BJMVGYQFSA-N 182.248 1.920 30 40 ADEB O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCCC1 100950449 HDYMDFCVKQOLKD-AREUADSISA-N 194.278 1.711 30 40 ADEB C=CCNc1cncc(C)n1 1565522145 SRJLZJVEMHAIGK-UHFFFAOYSA-N 149.197 1.383 30 40 ADEB C#C[C@](C)(O)CCC 1235107 DTGUZRPEDLHAAO-ZETCQYMHSA-N 112.172 1.171 30 40 ADEB CN(C)/C=C/C(=O)C(F)(F)Cl 3223649 GXXXAEWLVVIIEC-ONEGZZNKSA-N 183.585 1.462 30 40 ADEB C=C1CC[C@H]2CC(=O)OC[C@]12C 4228151 AUJOPYNISPPYGU-WCBMZHEXSA-N 166.220 1.906 30 40 ADEB N#CC(C#N)[C@@H](C#N)c1ccccc1 8579286 WNXNIEBRTSYZBJ-NSHDSACASA-N 181.198 1.957 30 40 ADEB Cc1c([N+](=O)[O-])ccnc1C#N 14982535 DKPVRRHCWVGYDO-UHFFFAOYSA-N 163.136 1.170 30 40 ADEB C=CCOc1ccc(CO)cc1 19075541 SZVHDGIHRNRTMW-UHFFFAOYSA-N 164.204 1.744 30 40 ADEB N#CCc1nc2c(s1)CCC2 19422427 PRTBXBDREJDDKU-UHFFFAOYSA-N 164.233 1.698 30 40 ADEB in-vitro C=C[C@H](C)C(=O)OCC 33505688 WDCCXADRWCXXOR-LURJTMIESA-N 128.171 1.372 30 40 ADEB COC(=O)c1ccc([C@H]2CO2)cc1 34368234 KYGSYIMJMQBOIS-SECBINFHSA-N 178.187 1.545 30 40 ADEB C=CC[C@H]1CCCN1 38292445 NVQFTQHETVOVON-ZETCQYMHSA-N 111.188 1.315 30 40 ADEB CCN(C)c1ccc(/C=N/O)c(C)n1 72224267 MCAXEGIBTJOZJC-YRNVUSSQSA-N 193.250 1.654 30 40 ADEB COC(=O)[C@@]1(C)O[C@]1(C)CC(C)C 85658049 WZFNPMRUSGUGSC-NXEZZACHSA-N 186.251 1.753 30 40 ADEB CCCCO[C@H](C)[C@@H]1CO1 147899791 LPTIZMCQZJIUDA-SFYZADRCSA-N 144.214 1.590 30 40 ADEB N=C(CS)NCc1ccccc1 5007993 UCBPAOJYCUKKPN-UHFFFAOYSA-N 180.276 1.683 30 40 ADEB C=C(C)C#C[C@](C)(O)CC 5227625 VSSPEZDVPCUEIR-SECBINFHSA-N 138.210 1.727 30 40 ADEB N#Cc1nc2c(O)cccc2s1 13538095 OYTOVORTBXNLBB-UHFFFAOYSA-N 176.200 1.874 30 40 ADEB CC[C@@H](CO)Nc1ccc(C#N)cc1 26897168 UKEFCRCYBODISD-JTQLQIEISA-N 190.246 1.741 30 40 ADEB C#C[C@@](C)(CC)NCC(=O)C(C)(C)C 34929097 LMLIKYMSVRJDOZ-LBPRGKRZSA-N 195.306 1.993 30 40 ADEB C#CCCCS 39252731 ZKNNFPMQXFHRCN-UHFFFAOYSA-N 100.186 1.330 30 40 ADEB COc1ccc([C@@H]2C[C@H]2C=O)cc1 75422200 UQDKRXGUIOCKCI-ONGXEEELSA-N 176.215 1.998 30 40 ADEB C=CCNc1ccc(C(=O)O)cc1N 82530558 WFYSADDTDWRVNC-UHFFFAOYSA-N 192.218 1.565 30 40 ADEB CN(C)CC#Cc1cccc(F)c1 95632447 XQWUSQJCFBDMPB-UHFFFAOYSA-N 177.222 1.739 30 40 ADEB N#Cc1cncc(Br)c1O 96515757 JJNPXAFLCPYPCD-UHFFFAOYSA-N 199.007 1.421 30 40 ADEB O=C[C@H]1CCC(F)(F)C1 108280592 AHLQCSUZPCONHF-YFKPBYRVSA-N 134.125 1.621 30 40 ADEB in-vitro C=CC[C@@]1(O)C[C@H](C)N(C)C[C@H]1C 4343007 HAYJMKCUHUHZDC-OUAUKWLOSA-N 183.295 1.654 30 40 ADEB CCCCOCCOCCS 4522229 MYCPZZOFYRUCIH-UHFFFAOYSA-N 178.297 1.750 30 40 ADEB CC(C)=C/C(C)=N/N 5495204 UEMQITMQTMCLAY-SOFGYWHQSA-N 112.176 1.287 30 40 ADEB O/N=C\Cc1ccccc1 13520876 CXISHLWVCSLKOJ-CLFYSBASSA-N 135.166 1.689 30 40 ADEB in-vitro C#C[C@@H]1CCCCC[C@@H]1O 17212970 XHVALGTUZARLIW-BDAKNGLRSA-N 138.210 1.561 30 40 ADEB CC(=O)c1ccccc1OCC#N 19505947 CNCMKMFKKKVRCG-UHFFFAOYSA-N 175.187 1.792 30 40 ADEB N#CCCCCN1CCCC[C@@H]1CO 42222049 YUCSEPWQTGJSAW-LLVKDONJSA-N 196.294 1.527 30 40 ADEB CC1CCC2(CC1)CO2 55027055 QWEHPDHDKIVFDV-UHFFFAOYSA-N 126.199 1.966 30 40 ADEB in-vitro COC(=O)C1CCC(C=O)CC1 66339807 LARSGJZNVQJRMD-UHFFFAOYSA-N 170.208 1.165 30 40 ADEB C#CC(F)(F)C(F)(F)F 80440290 ABZMZXICVVVZFV-UHFFFAOYSA-N 144.042 1.817 30 40 ADEB Cc1c(Cl)cccc1C#CCO 95631560 DDOZCULPFLNRDR-UHFFFAOYSA-N 180.634 1.992 30 40 ADEB C[Si](C)(C)C#Cc1ccnc(N)c1 196901212 SILAMTLBCGNNLG-UHFFFAOYSA-N 190.322 1.893 30 40 ADEB N#C[C@H]1CC(c2ccco2)=NO1 217837219 LPOZQGZFOPSTED-ZCFIWIBFSA-N 162.148 1.296 30 40 ADEB Cc1c(C#N)cc(C=O)n1C1CC1 225300970 KVDQCSSSMDKKJR-UHFFFAOYSA-N 174.203 1.816 30 40 ADEB CCOC(=O)[C@@]1(C)CC=CC1=O 5031373 JOAYFOUJVVWJOK-VIFPVBQESA-N 168.192 1.085 30 40 ADEB C/C(=N/N(C)C)C(C)(C)C 5081173 JRFUDCODMQUENM-CLFYSBASSA-N 142.246 1.970 30 40 ADEB N#Cc1ccccc1-n1ccc(N)n1 40516817 PYKDIBUDLWQDKM-UHFFFAOYSA-N 184.202 1.326 30 40 ADEB Cc1cc(C#N)nc(C)c1C 71256486 JFGXEDUTWVDOSN-UHFFFAOYSA-N 146.193 1.879 30 40 ADEB C1CC([C@@H]2CO2)C1 87586245 UGWKSYJARSZSBD-LURJTMIESA-N 98.145 1.185 30 40 ADEB CC#CCNc1ccc2nccnc2n1 89914021 NJPYPROBUXBJMF-UHFFFAOYSA-N 198.229 1.460 30 40 ADEB COc1ccc2c(C#N)c[nH]c2n1 95919809 FUKGVISFPKIXQY-UHFFFAOYSA-N 173.175 1.443 30 40 ADEB O=[N+]([O-])c1ccc(F)c(/C=N/O)c1 100473078 KLIBWMFALMLVHM-RUDMXATFSA-N 184.126 1.542 30 40 ADEB CCC(/C=N\O)CC 104033848 FQRMVGKAQSXDPC-ALCCZGGFSA-N 115.176 1.883 30 40 ADEB C=CCNC(=O)N(C(C)=O)C(C)C 114340834 JQZOGNFCXFRFRL-UHFFFAOYSA-N 184.239 1.139 30 40 ADEB CCOC(=O)Cc1ccc(C#N)cc1 1717773 DFEWKWBIPMKGFG-UHFFFAOYSA-N 189.214 1.664 30 40 ADEB in-vitro Cc1ccccc1C(=O)NCC#N 4151043 HQKXJMVGJKGPNV-UHFFFAOYSA-N 174.203 1.248 30 40 ADEB CCCN(CCC#N)C(=O)NCC 19691490 MSHXIRSRYXNBFJ-UHFFFAOYSA-N 183.255 1.342 30 40 ADEB Cc1ccc([C@H](C#N)C=O)cc1 22126368 JIAZTYNIDOHVSK-SNVBAGLBSA-N 159.188 1.801 30 40 ADEB CN1[C@H](C#N)CC[C@H]1c1cccnc1 26505985 DUKKSGGNSSFORH-QWRGUYRKSA-N 187.246 1.740 30 40 ADEB C[C@H](OCc1ccccc1)[C@H]1CO1 34215438 HZMPMAWIQIUION-GXSJLCMTSA-N 178.231 1.991 30 40 ADEB C=CCCCO[C@H]1CCNC1 42775949 LKWLEVNBJKQVAC-VIFPVBQESA-N 155.241 1.331 30 40 ADEB N#Cc1cn(-c2ccccc2)cc1N 214369913 LEISSHPZHOCWQB-UHFFFAOYSA-N 183.214 1.931 30 40 ADEB C#CCONC[C@H]1CCCSC1 307978272 MXRMGKILRAYPPC-SECBINFHSA-N 185.292 1.284 30 40 ADEB COc1cc(C#N)ccc1OC(C)=O 296150 DDMABCQEXXTERF-UHFFFAOYSA-N 191.186 1.492 30 40 ADEB C=CCNC(=O)CC(C)(C)C 1648398 XAKCVCWZRFEXNI-UHFFFAOYSA-N 155.241 1.725 30 40 ADEB C=C(Cl)COC[C@H]1CO1 1677142 NNOVSMDASPKCQK-LURJTMIESA-N 148.589 1.154 30 40 ADEB Nc1cccc2c1C(=O)C=CC2=O 1754489 PRIYDLUXFBTENF-UHFFFAOYSA-N 173.171 1.204 30 40 ADEB N#Cc1cc(N)cc([N+](=O)[O-])c1 5590403 OGCQBJWMDPBFTC-UHFFFAOYSA-N 163.136 1.049 30 40 ADEB in-vitro CCOc1cccc(/C(N)=N/O)c1 6155926 MVZKYWYFNAGECF-UHFFFAOYSA-N 180.207 1.180 30 40 ADEB CCOc1ccccc1/C(N)=N/O 15922648 ZOGRANBHYCXFRO-UHFFFAOYSA-N 180.207 1.180 30 40 ADEB in-vitro N#CCc1cncn1C1CC1 17998412 XCANIWNQRBIRDV-UHFFFAOYSA-N 147.181 1.284 30 40 ADEB C#CCCOc1ccc(C=O)cc1 19426862 RFCZTPYTLRREIU-UHFFFAOYSA-N 174.199 1.901 30 40 ADEB in-vitro C#CC(C)(C)N1C[C@@H](C)C(=O)C[C@@H]1C 19798248 XJWSYBLWKPQVSC-ZJUUUORDSA-N 193.290 1.698 30 40 ADEB O=C1C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 100208811 FQLRTGXTYFCECH-AGNRWKBWSA-N 174.199 1.133 30 40 ADEB N#CC1CCC(CN)CC1 1596961 SSXMIBAFANQRTR-UHFFFAOYSA-N 138.214 1.275 30 40 ADEB in-vitro Cc1cc(C)c(C/C(N)=N/O)c(C)c1 16082790 SICYHSLLFBVCEW-UHFFFAOYSA-N 192.262 1.901 30 40 ADEB Cc1ccc(C(=O)CC#N)o1 20252680 MZLDNLHMYMGVEF-UHFFFAOYSA-N 149.149 1.684 30 40 ADEB in-vitro O=C1C[C@H]2CCCCC2=C1O 31817968 ODRIYRNIMUSZDD-ZCFIWIBFSA-N 152.193 1.962 30 40 ADEB O=CCc1c(F)ccc(F)c1F 43502330 PTSPMWGABJLCNT-UHFFFAOYSA-N 174.121 1.845 30 40 ADEB N#CCOc1ccccc1OCC#N 77312353 RELKMBLYTGHWBH-UHFFFAOYSA-N 188.186 1.491 30 40 ADEB in-vitro CCOC(=O)c1ccc(/C=N/O)nc1 174438 SBAKKPVGCGIPNQ-IZZDOVSWSA-N 194.190 1.066 30 40 ADEB CCC[C@@H](C)[C@@H](C#N)C(N)=O 1716747 CZOGDOWYWLMQJW-RNFRBKRXSA-N 154.213 1.048 30 40 ADEB Cc1cnn(CCC#N)c1 2526608 NNNKVMLNDZRJME-UHFFFAOYSA-N 135.170 1.105 30 40 ADEB in-vitro Cc1cc(C(F)(F)F)nn1CC#N 2537513 GNUKBYNNCXPBDK-UHFFFAOYSA-N 189.140 1.734 30 40 ADEB COc1ccc(C=O)cc1OCC#N 3261556 VOUUVZNPIXFWBT-UHFFFAOYSA-N 191.186 1.410 30 40 ADEB N#CCC(=O)c1ccccc1O 16124872 DOBMOJUDUIGABG-UHFFFAOYSA-N 161.160 1.489 30 40 ADEB in-vitro O/N=C1\C/C(=N\O)c2ccccc21 18010481 VPQPJUDANCCIRW-GFULKKFKSA-N 176.175 1.447 30 40 ADEB Cc1ccc2cc(C#N)c(=O)oc2c1 20389826 YQBAGUBBGLAYTD-UHFFFAOYSA-N 185.182 1.973 30 40 ADEB C#C[C@](C)(CC)NCC(=O)C(C)(C)C 34929095 LMLIKYMSVRJDOZ-GFCCVEGCSA-N 195.306 1.993 30 40 ADEB C=CC1(C(=O)O)CC1 39240022 PDOBSLHNWIVQJX-UHFFFAOYSA-N 112.128 1.037 30 40 ADEB in-vitro N#Cc1c(Cl)cnc(N)c1Cl 98175519 JPZCXJMBWQALGF-UHFFFAOYSA-N 188.017 1.842 30 40 ADEB O=CCC(=O)c1ccc(F)c(F)c1 101835817 ADDPLABDLIDYQF-UHFFFAOYSA-N 184.141 1.737 30 40 ADEB C=C[C@H]1C[C@H](O)[C@@H]2OC(C)(C)O[C@@H]21 137651098 HLVOZSBJQGUPJW-MAUMQABQSA-N 184.235 1.073 30 40 ADEB CCOc1c(N)cc(C#N)n1CC 225873398 HVZWEWSQNYDELY-UHFFFAOYSA-N 179.223 1.361 30 40 ADEB O=C[C@@H]1C[C@@H]1[C@H]1CCCO1 242463795 DLZPSPNLRUNYHD-BIIVOSGPSA-N 140.182 1.000 30 40 ADEB CCCCCC(=O)NO 5298749 FWPKDESKJMMUSR-UHFFFAOYSA-N 131.175 1.072 30 40 ADEB COc1c(F)cc(F)cc1C#N 12359225 KLLHADSUBMEYEL-UHFFFAOYSA-N 169.130 1.845 30 40 ADEB in-vitro N#CCc1ccc(-n2cccn2)cc1 12505157 QGSWQGPKRSYWGS-UHFFFAOYSA-N 183.214 1.938 30 40 ADEB C#CCOc1ccc(CO)cc1 20031069 CBHDWENGPCIVJE-UHFFFAOYSA-N 162.188 1.191 30 40 ADEB in-vitro O=C1C=C(Cl)CCC1 20160223 HGTXPEOKLIDWIK-UHFFFAOYSA-N 130.574 1.862 30 40 ADEB in-vitro N#CCCOCC(F)(F)C(F)F 20518177 YCTOYAGSGMHUBL-UHFFFAOYSA-N 185.120 1.817 30 40 ADEB C#CCOc1cccc(OC)c1 39280510 BBWUXCBYJNMFCS-UHFFFAOYSA-N 162.188 1.707 30 40 ADEB in-vitro C=C(C)CN1CCC(C(=O)NC)CC1 69443991 BZRLEOCQGAGHAH-UHFFFAOYSA-N 196.294 1.021 30 40 ADEB COc1ccc(/C=N/O)c(C)n1 72224012 ZYHKMAMUTQQEQQ-WEVVVXLNSA-N 166.180 1.207 30 40 ADEB C[C@@H]1CC[C@@H](C#N)O1 88142964 UEAOJAJQUMKISH-RITPCOANSA-N 111.144 1.077 30 40 ADEB C#Cc1c(C)[nH]c(C(=O)OCC)c1C 339959 ACJNBQSTNRQMAF-UHFFFAOYSA-N 191.230 1.790 30 40 ADEB biogenic CC1=CC[C@H](C)C1=O 2038156 GBTHLOLSKPVPOD-LURJTMIESA-N 110.156 1.542 30 40 ADEB N#Cc1c[nH]c(-c2ccncc2)n1 2555422 OBDWRFYHJJYVNU-UHFFFAOYSA-N 170.175 1.343 30 40 ADEB Cc1nn(C)c(C)c1C(=O)CC#N 12397791 KGNFWMCFDNESHB-UHFFFAOYSA-N 177.207 1.133 30 40 ADEB O/N=C/c1ccc(-n2cncn2)cc1 20280868 IXQFSTIIAGMVKE-LFYBBSHMSA-N 188.190 1.075 30 40 ADEB in-vitro C#C[C@@H](O)c1ccccc1[N+](=O)[O-] 21998461 GYDUEORDVGUPBU-SECBINFHSA-N 177.159 1.261 30 40 ADEB N#CCC(=O)[C@H]1CCCCO1 50963781 OQGQEGHTAXQFDU-MRVPVSSYSA-N 153.181 1.038 30 40 ADEB C=CCC[C@H](C=C)C(=O)O 83328454 DFPODQAVINQJBE-ZETCQYMHSA-N 140.182 1.839 30 40 ADEB Cc1nc(N)c(Cl)cc1C#N 96510624 OHZUCWMBBRJFNP-UHFFFAOYSA-N 167.599 1.497 30 40 ADEB O=C[C@@H]1C[C@@H]2C=C[C@@H]1C2 100009858 AJIBZRIAUXVGQJ-PRJMDXOYSA-N 122.167 1.398 30 40 ADEB C#CCS/C(=N/C#N)SC 110581630 RRYUNCQCVCNQKD-SOFGYWHQSA-N 170.262 1.553 30 40 ADEB CC(C)(C)OC(=O)C1(CC=O)CC1 114004384 AFKDGIXGELTYSN-UHFFFAOYSA-N 184.235 1.697 30 40 ADEB CC(=O)NC1=C(O)CC(C)(C)CC1=O 192910 YRNJFVXSDXZZQL-UHFFFAOYSA-N 197.234 1.281 30 40 ADEB CC[C@H]1CC(=O)C=C(C)[C@@H]1C(=O)OC 4729159 UHDYUNQYIXKWGE-WPRPVWTQSA-N 196.246 1.721 30 40 ADEB O=C1CCCC=C1O 18056386 JQPFYXFVUKHERX-UHFFFAOYSA-N 112.128 1.181 30 40 ADEB CC(C)Oc1ccc(/C(N)=N/O)cc1 19430274 BSHLSFXGNXGTJH-UHFFFAOYSA-N 194.234 1.568 30 40 ADEB OCC#Cc1cc(F)cc(F)c1 26547983 JVDOQUYBPATSEQ-UHFFFAOYSA-N 168.142 1.309 30 40 ADEB C=C[C@@H](CCC)C(=O)O 34496979 BHMZXMZDCOLUCS-LURJTMIESA-N 128.171 1.673 30 40 ADEB COc1ccc(COCCC=O)cc1 34596992 GRLZQMWIFNOFIM-UHFFFAOYSA-N 194.230 1.801 30 40 ADEB Cc1cccc(CS)n1 34750438 LKUIJNQQIVNISE-UHFFFAOYSA-N 139.223 1.820 30 40 ADEB Cc1ncc(CC#N)s1 68590219 UHBCFVSAXWIXQY-UHFFFAOYSA-N 138.195 1.518 30 40 ADEB CCC1=NO[C@@H](C#N)C1 68591677 OQPITXAMDVBSMP-ZCFIWIBFSA-N 124.143 1.065 30 40 ADEB in-vitro CCOc1nc(C)c(N)c(C)c1C#N 223701246 VBYHEFVBGWDASU-UHFFFAOYSA-N 191.234 1.551 30 40 ADEB N#Cc1ccc2nc(N)sc2n1 228941433 HPSWAMKGBHMZIM-UHFFFAOYSA-N 176.204 1.145 30 40 ADEB CCC#CI 2522725 GPHAMKUHSWZJKB-UHFFFAOYSA-N 179.988 1.792 30 40 ADEB Cc1cc(C)nc(CC#N)c1 39193896 PBNBCBPQCGKKPA-UHFFFAOYSA-N 146.193 1.765 30 40 ADEB Cc1cc(C(=O)CC#N)c(C)n1C 39253441 KUVXNQNUEMXTON-UHFFFAOYSA-N 176.219 1.738 30 40 ADEB Cc1[nH]c(C#N)c(C)c1C=O 1075938 VIKAOEYUWJYWRC-UHFFFAOYSA-N 148.165 1.316 30 40 ADEB CC(C)(C#N)/[N+]([O-])=C/c1ccccc1 2570125 XYUMWDGTNMTHED-JYRVWZFOSA-N 188.230 1.918 30 40 ADEB CO/N=C/[C@@H](C(C)=O)c1ccccc1 5283735 QSIIFEXFAJDWMQ-SERMCNLOSA-N 191.230 1.991 30 40 ADEB C=CCn1c(=O)cc(C)[nH]c1=S 5818150 AXULPMJUAHSRPI-UHFFFAOYSA-N 182.248 1.400 30 40 ADEB C=CCNCc1ccc([N+](=O)[O-])cc1 6855889 GZPIZQIYGKDWGD-UHFFFAOYSA-N 192.218 1.870 30 40 ADEB CO[C@@H](/C=N\O)c1ccccc1 12433100 WVOCYPZUUSEEAT-CBFJXKFUSA-N 165.192 1.834 30 40 ADEB N#CC(C#N)[C@@H]1C=C/C(=N/O)C1 17125443 HGAWJVMCODLPKZ-NMWQQXBMSA-N 161.164 1.056 30 40 ADEB Cc1cccc(S(=O)(=O)CC#N)c1 20223243 REESBMRYLNMERW-UHFFFAOYSA-N 195.243 1.292 30 40 ADEB N#CCc1nc2n(n1)CCCCC2 28527310 PKDREKZISDWHAT-UHFFFAOYSA-N 176.223 1.071 30 40 ADEB N#CC[C@H](N)c1ccccc1 34550001 YHBWEFKGUHZLOA-VIFPVBQESA-N 146.193 1.600 30 40 ADEB N#Cc1cc(NC(N)=O)ccc1F 51637071 DYWIIXCNMHZKEZ-UHFFFAOYSA-N 179.154 1.188 30 40 ADEB N#CC1(c2ccncc2)CCNCC1 82879723 WMPCBXHJYVFYIB-UHFFFAOYSA-N 187.246 1.226 30 40 ADEB N#CCc1ncc(Cl)s1 85351963 ZSPFNJWSFJDQCF-UHFFFAOYSA-N 158.613 1.863 30 40 ADEB Cc1ccccc1COC[C@H]1CO1 95096180 HGESJUBJGNWTMI-NSHDSACASA-N 178.231 1.910 30 40 ADEB CC[C@@H](C)NC(C)(C)/C=N/O 100148888 BZCFKVJWQYCRTK-TUOMEMKJSA-N 158.245 1.613 30 40 ADEB N#CC(=O)Nc1ccc(F)cc1 100240845 YEJMAUULPWDPEM-UHFFFAOYSA-N 164.139 1.288 30 40 ADEB CC#CC(OCC)(OCC)OCC 1630037 CFBMFWCFXFHOKD-UHFFFAOYSA-N 186.251 1.773 30 40 ADEB C#CC1(c2ccccc2)OCCO1 1726762 IGYYDOCVDNIUGI-UHFFFAOYSA-N 174.199 1.519 30 40 ADEB CC[C@@](C)(S)CN 4773090 ORQVOJZUIFTKPD-RXMQYKEDSA-N 119.233 1.044 30 40 ADEB C=C(C)COC1CCNCC1 14631894 KTQXQFXHCRNMKT-UHFFFAOYSA-N 155.241 1.331 30 40 ADEB CN(C)[C@H](C#N)c1ccccc1F 19934183 YZUVBCSIKWSYBZ-SNVBAGLBSA-N 178.210 1.952 30 40 ADEB in-vitro C1CCC2(C1)CO2 32297137 FQKVQCUFRWNQDO-UHFFFAOYSA-N 98.145 1.329 30 40 ADEB in-vitro C=CC[C@@H](C(=O)O)C(C)C 38192013 ALEBWLNVINEYCZ-SSDOTTSWSA-N 142.198 1.919 30 40 ADEB Cc1cnc(SCC=O)nc1 43804004 OZVOWAZVGPTBCH-UHFFFAOYSA-N 168.221 1.076 30 40 ADEB O=C[C@@H]1COc2ccccc2C1 62351354 DEMVATYIJXKRBR-MRVPVSSYSA-N 162.188 1.437 30 40 ADEB N#Cc1cc(Br)no1 91692584 BXIUIHYRVDAYGW-UHFFFAOYSA-N 172.969 1.309 30 40 ADEB in-vitro O=C[C@H]1CCN(c2ccncc2)C1 95098395 GQWIPHYVZNBAPK-VIFPVBQESA-N 176.219 1.107 30 40 ADEB CP(C)(=O)c1ccc(C#N)cn1 1887594348 HDOHCPOIHOADFX-UHFFFAOYSA-N 180.147 1.201 30 40 ADEB COC1=CC(=O)C(=O)C(C(C)(C)C)=C1 1610131 KRDZTMDQDYDESS-UHFFFAOYSA-N 194.230 1.641 30 40 ADEB CCO[P@](C)(=O)CC#N 3163279 GUZLXOPGBKIZDI-VIFPVBQESA-N 147.114 1.454 30 40 ADEB C=CCNC(=S)Nc1nccs1 3164631 SNXVLXRTPCGZHH-UHFFFAOYSA-N 199.304 1.616 30 40 ADEB C=CCNc1sc(C)nc1C(N)=O 5943280 KHBMTCAGFQFJAF-UHFFFAOYSA-N 197.263 1.148 30 40 ADEB Cc1cc(NN)nc(Cl)c1C#N 12446178 ANGKARXHIQGPKJ-UHFFFAOYSA-N 182.614 1.201 30 40 ADEB CC(=O)/C(Cc1ccc(O)cc1)=N/O 12494979 HYXWLJCSHHCTDH-ZHACJKMWSA-N 193.202 1.354 30 40 ADEB N#CCC(=O)c1ccc(C#N)cc1 12957398 HFABIHFBLNTOOW-UHFFFAOYSA-N 170.171 1.655 30 40 ADEB C/C(=N/O)C(C)C 14590616 HZCRFUPEBRNAAI-WAYWQWQTSA-N 101.149 1.493 30 40 ADEB in-vitro N#Cc1cc(=O)[nH]c2ccccc12 14982531 TZODUPRQADKKSR-UHFFFAOYSA-N 170.171 1.400 30 40 ADEB C1CCC(=NOC[C@H]2CO2)CC1 22115814 ULKYQORRCOEUPJ-SECBINFHSA-N 169.224 1.722 30 40 ADEB Cc1ccc(C#N)c(=O)n1C(C)C 22121640 HMEPGIZVNMQCDQ-UHFFFAOYSA-N 176.219 1.609 30 40 ADEB N#CCCCc1cccnc1 34088707 KPISTRILDWVIKF-UHFFFAOYSA-N 146.193 1.928 30 40 ADEB N#Cc1ccc(-c2cnc[nH]2)cc1 34413427 IGUVSJNPHFWESU-UHFFFAOYSA-N 169.187 1.948 30 40 ADEB CCC(C#N)(CC)C(=O)O 39234907 UXZGCSZDLSBANM-UHFFFAOYSA-N 141.170 1.401 30 40 ADEB C=CCCCC[C@@H](N)C(=O)O 67172221 VXVRWMRIUKRFMP-SSDOTTSWSA-N 157.213 1.145 30 40 ADEB N#C[C@@H](CC=O)c1ccccc1 98175447 CUHCJSKDXRXHNP-SNVBAGLBSA-N 159.188 1.883 30 40 ADEB O=C1CCCC/C1=C\O 100465053 ORTWDKQPXZLPCA-AATRIKPKSA-N 126.155 1.571 30 40 ADEB C1COB(C2CCCC2)OC1 196653941 XKLJZWQRTBFMPV-UHFFFAOYSA-N 154.018 1.856 30 40 ADEB O/N=C1/C[C@H]2CCC[C@](O)(C1)C2 217620020 XHGWVKYRKVCBDX-UOXRHANTSA-N 169.224 1.532 30 40 ADEB C=C1[C@@H](C#N)[C@@]2(C)C=C[C@@]1(C)O2 238459048 FYJRJVWOCIFLGC-OPRDCNLKSA-N 161.204 1.800 30 40 ADEB C#CC1CC(COC)C1 584600387 KDASSQVIAUUIHA-UHFFFAOYSA-N 124.183 1.292 30 40 ADEB C=C(C)COC[C@@H]1CCCNC1 14631127 XFZJKRHLUGWLEW-SNVBAGLBSA-N 169.268 1.579 30 40 ADEB in-vitro C/[N+]([O-])=C\c1ccc(F)cc1 31830138 HRHPMQVDRBIGNU-UXBLZVDNSA-N 153.156 1.385 30 40 ADEB C=CCOCCOC[C@H]1CCCNC1 42776048 MPLYRBFIJWNOMJ-NSHDSACASA-N 199.294 1.205 30 40 ADEB CC(C)N1CCC[C@@H](C=O)C1 54217888 HSDDYHTXQYHUBR-SECBINFHSA-N 155.241 1.306 30 40 ADEB Cc1cc(C#N)cnc1NC1CC1 72222760 NNDRTWAPXVGDSK-UHFFFAOYSA-N 173.219 1.836 30 40 ADEB C/C(=N/O)c1c(C)nn(C)c1C 84008543 ILRRUIZMBUAUSN-POHAHGRESA-N 167.212 1.235 30 40 ADEB Cc1cc(F)cc(C#CC(=O)O)c1 86692603 LVHYXMXSYLAKHR-UHFFFAOYSA-N 178.162 1.570 30 40 ADEB C#Cc1cc(C)nn1CCF 95098659 DDUGXZYIQMCRTR-UHFFFAOYSA-N 152.172 1.142 30 40 ADEB COc1ccccc1/C(C)=N/O 100668296 DIKCFMMRNVHRSS-JXMROGBWSA-N 165.192 1.893 30 40 ADEB N/C(Cc1noc2ccccc12)=N\O 5430692 JIYRBTHORWEQJM-UHFFFAOYSA-N 191.190 1.117 30 40 ADEB N#CC1C[C@@H]2CC[C@H](C1)N2 34550411 BXDHBYQLGINUKZ-IEESLHIDSA-N 136.198 1.041 30 40 ADEB CCNC(=O)Nc1ccc(C#N)cc1 36949022 NQGCXTGGKQINBX-UHFFFAOYSA-N 189.218 1.700 30 40 ADEB C#Cc1ccc(OC)c(N)c1 39049694 AUEJRNKJSSALCN-UHFFFAOYSA-N 147.177 1.259 30 40 ADEB CC[C@H]1CCC(=O)[C@H](C=O)C1 43651521 DOSYFRHGYMTOKX-YUMQZZPRSA-N 154.209 1.581 30 40 ADEB CO[C@@](C)(C#N)C1CC1 85090961 ALGXPWPMFNEQAJ-ZETCQYMHSA-N 125.171 1.325 30 40 ADEB in-vitro COC(=O)c1c(C)cc(F)cc1C#N 91296924 LVGDEACFPFFUFB-UHFFFAOYSA-N 193.177 1.792 30 40 ADEB CC(C)c1[nH]c(=O)ccc1C#N 96510656 XBKPFLQZVIRKKK-UHFFFAOYSA-N 162.192 1.370 30 40 ADEB CC#C[C@]1(O)CC[C@H](C)CC1 100716498 OXODZWCLSJMTPS-MGCOHNPYSA-N 152.237 1.951 30 40 ADEB N#Cc1cccn1C[C@@H]1CCCO1 160453564 FYNBXHXQFTXLNU-JTQLQIEISA-N 176.219 1.539 30 40 ADEB c1ccc2c(c1)OC[C@H]2[C@H]1CO1 217547267 IQFVTHNMSJGYBE-PSASIEDQSA-N 162.188 1.561 30 40 ADEB CN(CCC#N)C1=CCCC1 1761599 ZPNAYMJFPCELHS-UHFFFAOYSA-N 150.225 1.900 30 40 ADEB c1cc(C[C@@H]2CO2)ccn1 18859220 YCKMLMJPPCOSLP-MRVPVSSYSA-N 135.166 1.023 30 40 ADEB CNCCOc1cccc(C#N)c1 20524903 NINXSIIXDZIVFL-UHFFFAOYSA-N 176.219 1.156 30 40 ADEB in-vitro O=C1C=C(Sc2ncccn2)CC1 38700982 VPEIWGUHEFWCHM-UHFFFAOYSA-N 192.243 1.816 30 40 ADEB CCc1ccc([C@@H]2CO2)nc1 39050351 IETPZJCIUXNJTI-VIFPVBQESA-N 149.193 1.715 30 40 ADEB CC(C)CN1CCCC[C@H]1C=O 54237229 XOIQTMRDNYOAJP-JTQLQIEISA-N 169.268 1.696 30 40 ADEB N#Cc1ccc(OC2COC2)cc1 71791896 NWXAOSHVJHQPLH-UHFFFAOYSA-N 175.187 1.336 30 40 ADEB N#Cc1c(N)oc2c1C(=O)CCC2 76193927 KMWCOOUJHILMAK-UHFFFAOYSA-N 176.175 1.252 30 40 ADEB CC(C)Cc1noc(N)c1C#N 83963015 COVZGFSEVVBLMB-UHFFFAOYSA-N 165.196 1.327 30 40 ADEB N#C[C@@H]1CCc2n[nH]cc2C1 142099498 DEVJFOQPGKFBIJ-ZCFIWIBFSA-N 147.181 1.038 30 40 ADEB Cc1ncc(CC=O)s1 165350790 CAEPZNHVMYTPAP-UHFFFAOYSA-N 141.195 1.193 30 40 ADEB N#CC1CC(CF)C1 257833980 LCPVTZDYMRIEOQ-UHFFFAOYSA-N 113.135 1.506 30 40 ADEB N=C(N)N/N=C/c1cccc(Cl)c1 1694514 RUPSGZASNOZBHU-LFYBBSHMSA-N 196.641 1.157 30 40 ADEB C/C(N)=N\c1ccccc1 15782363 PANBFSGJYKYTNM-UHFFFAOYSA-N 134.182 1.695 30 40 ADEB C#CCOc1ccccc1C(C)=O 19505398 XWRUIANPZDHTHJ-UHFFFAOYSA-N 174.199 1.901 30 40 ADEB O=C(O)C[C@@H]1C[C@H]1CS 22000522 QDWLLOOCVICSGN-WHFBIAKZSA-N 146.211 1.027 30 40 ADEB C/C=C(C)/C=N\NC 33633956 MTFZGJGCVGDCQI-NDWVUGOJSA-N 112.176 1.158 30 40 ADEB Cc1cc(F)ccc1C#C[C@@H](C)O 95632308 GBCGJJHNLVPNHY-SECBINFHSA-N 178.206 1.866 30 40 ADEB C=C(C)C[C@@H]1CCCNC1 157259122 MRAXPDSGNALROS-VIFPVBQESA-N 139.242 1.952 30 40 ADEB CCC[C@@H](C)C=NO 256560540 MLVABGYALZSLBW-ZCFIWIBFSA-N 115.176 1.883 30 40 ADEB Clc1ccc(/N=C2\NCCO2)cc1 1614728 DSQJMNYJLJFWDK-UHFFFAOYSA-N 196.637 1.947 30 40 ADEB CC(C)CC1=C(O)C(=O)C=C(O)C1=O 1654153 GQPGKLWBRZUVDM-UHFFFAOYSA-N 196.202 1.438 30 40 ADEB C=C(C)CCC#N 2557576 XGXZPXIIEIAJKL-UHFFFAOYSA-N 95.145 1.866 30 40 ADEB CC1=CC[C@@H](/C=N/NC(N)=S)CC1 4670418 RZRWSEIWSPUXPG-JMUHATKESA-N 197.307 1.552 30 40 ADEB CC[C@@H](CO)ON=C(C)C 4995106 XDXCRFIJAXPDLL-ZETCQYMHSA-N 145.202 1.170 30 40 ADEB CCC(CC)NCCC#N 20199613 MWQQQTMDMMVPQA-UHFFFAOYSA-N 140.230 1.678 30 40 ADEB in-vitro N#C[C@H]1CC(c2ccccc2)=NO1 32210875 JJLQMPQQWPQNEH-SECBINFHSA-N 172.187 1.703 30 40 ADEB CC(=O)/C=C/CCCCO 39069199 OCLKPVIGROBCFE-GQCTYLIASA-N 142.198 1.294 30 40 ADEB CCN(C[C@@H](C)C#N)C(=O)NC1CC1 48742960 VTGCJMFYKAIOSR-QMMMGPOBSA-N 195.266 1.340 30 40 ADEB C#CCn1c(C)cc(CC)c1C(=O)O 78405430 IVNFEEYSJPPLOR-UHFFFAOYSA-N 191.230 1.690 30 40 ADEB O=[N+]([O-])c1ccc(/C=N\CCO)cc1 100525199 WOEUSDIWFMCJSY-YFHOEESVSA-N 194.190 1.006 30 40 ADEB COc1ccc(C)cc1C(=O)CC=O 101835704 KIHCOARACUJRDK-UHFFFAOYSA-N 192.214 1.775 30 40 ADEB [C-]#[N+]c1cccc(C#N)n1 141315862 HYFAMABPPCIITQ-UHFFFAOYSA-N 129.122 1.504 30 40 ADEB N#CCCCCC(=O)O 3641654 SKUPALMUTWEAPI-UHFFFAOYSA-N 127.143 1.155 30 40 ADEB in-vitro CCc1nc(C)c(C#N)c(S)n1 12821426 GKZBRAZJUTVSGT-UHFFFAOYSA-N 179.248 1.508 30 40 ADEB in-vitro C#C[C@@H](O)c1ccccc1OC 21998432 UFLVEYLWUZQMQS-SECBINFHSA-N 162.188 1.362 30 40 ADEB O=C(CS)Nc1cccc(F)c1 26891854 YVAUUPBJUKQFQO-UHFFFAOYSA-N 185.223 1.694 30 40 ADEB Cc1ccc(-c2n[nH]c(N)c2C#N)cc1 31892499 SWUAKDRDFUUISX-UHFFFAOYSA-N 198.229 1.839 30 40 ADEB Cc1ccc(C#N)cc1C#N 34179311 KWSRDTCYJMRAAD-UHFFFAOYSA-N 142.161 1.738 30 40 ADEB C[C@@H](C#N)c1ncccc1N 62720117 PMHILHXVTQRWAK-LURJTMIESA-N 147.181 1.291 30 40 ADEB C=C(C)CCCCO 77871953 JYMUQYLETHLSAN-UHFFFAOYSA-N 114.188 1.725 30 40 ADEB C=CC(=O)N(CC=O)C1CCCCC1 91302245 MAFWNDXJPGGXGU-UHFFFAOYSA-N 195.262 1.533 30 40 ADEB CCCCCC/C=N/NC(N)=S 95786954 IYQJJMCEAOEWJO-JXMROGBWSA-N 187.312 1.776 30 40 ADEB CC(C)(COC[C@@H]1CO1)C(F)(F)F 1083806936 AIXUWLGCBVFWQT-ZCFIWIBFSA-N 198.184 1.990 30 40 ADEB O=C1C=C[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12 3127727 USCIQHADNYEBHX-OKJYPTKPSA-N 146.189 1.564 30 40 ADEB C=CCC1(O)CCN(C(C)C)CC1 4343502 VPVFGAXXDWSHEG-UHFFFAOYSA-N 183.295 1.798 30 40 ADEB C#C[C@@]1(O)CCN(C(C)(C)C)C[C@H]1C 4525107 ULFVSNXPAQBNDD-ZYHUDNBSSA-N 195.306 1.491 30 40 ADEB C=C(CO)COCc1ccccc1 34601667 GNNSSYYFBOBGRB-UHFFFAOYSA-N 178.231 1.752 30 40 ADEB CCOc1ccc(C#CCO)cc1 37470415 PMHDWRWRUYWRCT-UHFFFAOYSA-N 176.215 1.429 30 40 ADEB O=CC1CCN(CC2CC2)CC1 54238933 OPTAOGCMXISGFK-UHFFFAOYSA-N 167.252 1.307 30 40 ADEB CC/C(C)=N/OCCC#N 60134630 SLQVDZSIWLVSDM-VQHVLOKHSA-N 140.186 1.703 30 40 ADEB O=C(O)C#Cc1ccc(F)cc1F 82501910 VSMONCKOWKICGE-UHFFFAOYSA-N 182.125 1.401 30 40 ADEB in-vitro N#C[C@@H]1C[C@H](O)C[C@@H](C(F)(F)F)C1 225757128 XLVQGZUMOVTDSF-ACZMJKKPSA-N 193.168 1.849 30 40 ADEB C=CCNCc1c(C)nn(CC)c1C 308509080 KABALNALOYWYIZ-UHFFFAOYSA-N 193.294 1.795 30 40 ADEB CC(=O)Nc1cc(N)ccc1C#N 396720 TUEWLKSWIXPANW-UHFFFAOYSA-N 175.191 1.099 30 40 ADEB CC[C@H](C)COC[C@@H]1CO1 1556619 XPDNYCQECCKURY-JGVFFNPUSA-N 144.214 1.448 30 40 ADEB C=C1C(=O)O[C@H]2C=CCCC[C@H]12 1573322 XOJYIVGHNWZTBH-BDAKNGLRSA-N 164.204 1.824 30 40 ADEB C/C(=N\[N+](C)(C)C)c1cccc(C)n1 5124596 MHDXFUKKLUAIKC-JLHYYAGUSA-N 192.286 1.820 30 40 ADEB CCOC(=O)[C@H]1O[C@]1(C)CC(C)C 5857077 PUIUZWMTQGBAIE-PSASIEDQSA-N 186.251 1.753 30 40 ADEB CN(N)/C(S)=N/Cc1ccccc1 8578617 HIAIXBMYEIAKJX-UHFFFAOYSA-N 195.291 1.278 30 40 ADEB in-vitro C1CCC([C@H]2CO2)CC1 31334760 NPRYHWFMGPYJIY-MRVPVSSYSA-N 126.199 1.966 30 40 ADEB in-vitro CC(C)=CCC[C@]1(C)O[C@@H]1CO 32175857 RZRBXGPSHVAUQO-ZJUUUORDSA-N 170.252 1.883 30 40 ADEB N#CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 34925602 ZIYYHYDFGKXORA-IXBNRNDTSA-N 177.247 1.841 30 40 ADEB C=CC(=O)Nc1cccc(C#N)c1 36334112 HEYMCPCNRNNCPM-UHFFFAOYSA-N 172.187 1.683 30 40 ADEB in-vitro CC#CC(=O)Nc1ccccc1 37632158 DJPMQZYAASTXEP-UHFFFAOYSA-N 159.188 1.648 30 40 ADEB N#CCc1c[nH]c2ccc(N)cc12 39295941 VBGAHRCLHMYZFJ-UHFFFAOYSA-N 171.203 1.816 30 40 ADEB C#CCCNC1CCCC1 70204341 PIHCXWOMBHKEMH-UHFFFAOYSA-N 137.226 1.542 30 40 ADEB in-vitro O[C@H](CS)c1ccc2c(c1)OCO2 73633122 ULQBWTJLLQSWGJ-SSDOTTSWSA-N 198.243 1.379 30 40 ADEB C/C(=N\O)c1nc2ccccc2[nH]1 101003604 QHHXVPXFIHXECO-WUXMJOGZSA-N 175.191 1.761 30 40 ADEB CCOc1cc([N+](=O)[O-])ccc1C#N 104457383 RWXNPKHTHFLAAN-UHFFFAOYSA-N 192.174 1.865 30 40 ADEB COCC[C@@H](C=O)CC(C)C 575423912 SODRJUKBSXFDDR-SECBINFHSA-N 158.241 1.884 30 40 ADEB SC1(S)CN2CCC1CC2 1601496 NXDNVDFDIDTUKU-UHFFFAOYSA-N 175.322 1.268 30 40 ADEB CC/N=C/C(C)C 1995179 BBFMJBUMAHUJAH-FNORWQNLSA-N 99.177 1.733 30 40 ADEB C=C(Br)C/N=C/N(C)C 5688692 UVGQWRXKUXYVOQ-VMPITWQZSA-N 191.072 1.485 30 40 ADEB O=C1C(O)=C(O)C(=O)c2ccccc21 6575977 BVQUETZBXIMAFZ-UHFFFAOYSA-N 190.154 1.393 30 40 ADEB biogenic C=C[C@@H](O)C(C)(C)C 38292302 CXZYULDCQRMQIQ-ZCFIWIBFSA-N 114.188 1.579 30 40 ADEB in-vitro CCCC#C[C@@H](C)O 39343417 AGSTXVGLHQAXQK-SSDOTTSWSA-N 112.172 1.171 30 40 ADEB CC(C)CN1CC[C@@H](C#N)C1 75108744 YXKJVSMPXUNZLK-VIFPVBQESA-N 152.241 1.488 30 40 ADEB in-vitro N#C[C@@H]1[C@@H]2C[C@@H]3C[C@@H](C2)C[C@H]1C3=O 169799662 CIDMJAUKOQQHLO-SOYHJAILSA-N 175.231 1.761 30 40 ADEB CC(C)CC=NO 307769933 JAUPRNSQRRCCRR-UHFFFAOYSA-N 101.149 1.493 30 40 ADEB CC(C)N(C[C@@H]1CO1)C(C)C 5066641 UBNRBRVURLVXSW-SECBINFHSA-N 157.257 1.504 30 40 ADEB CCCCC/C(C)=N\NC(N)=S 8602905 IYMHOVBBCZDERC-YFHOEESVSA-N 187.312 1.776 30 40 ADEB CSc1nc(N)c(C#N)cc1C#N 18122416 MNDACYDFCGIUAF-UHFFFAOYSA-N 190.231 1.129 30 40 ADEB C=C(Cl)Cn1ccc(C(=O)O)n1 70707622 PMFGTSZSMSXWAG-UHFFFAOYSA-N 186.598 1.334 30 40 ADEB C/C(Cc1ccc(O)cc1)=N\O 100059651 FPMWDMDLTSSKIU-JXMROGBWSA-N 165.192 1.785 30 40 ADEB O/N=C\C1=CCCCC1 104127073 JSGGOFOHJCNNRH-VURMDHGXSA-N 125.171 1.947 30 40 ADEB C=C[C@@H](O)CCCCCCC(=O)O 164063275 MDUTZAILHVJRGR-SECBINFHSA-N 186.251 1.959 30 40 ADEB biogenic,in-vitro C=C[C@H](C)CCO 6036423 VTCQTYOGWYLVES-LURJTMIESA-N 100.161 1.191 30 40 ADEB CCC(C)(C)C#N 39279193 OSEGNECCBMDWRB-UHFFFAOYSA-N 97.161 1.946 30 40 ADEB O=C[C@@H]1C[C@H]2CC[C@H]1C2 100109190 UAQYREPFSVCDHT-FXQIFTODSA-N 124.183 1.622 30 40 ADEB in-vitro N#Cc1cc(C(F)(F)F)ncn1 112954699 TTXZHJQQNJNFJL-UHFFFAOYSA-N 173.097 1.367 30 40 ADEB C=C[C@H]1OCCC[C@@H]1C(=O)O 238856036 UQUWZDWOUCGBFS-NKWVEPMBSA-N 156.181 1.052 30 40 ADEB C#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2383977 QXWAGROOHKRYKC-UHFFFAOYSA-N 192.130 1.484 30 40 ADEB SC[C@H]1CCCO1 5282940 HZEQZXCNBJSQCS-RXMQYKEDSA-N 118.201 1.095 30 40 ADEB in-vitro N#C[C@H]1O[C@H]1c1cccnc1 13213078 FBDWXBCIBFZIIV-SFYZADRCSA-N 146.149 1.045 30 40 ADEB CCN(CC)CCC/C(C)=N\O 17146856 LQGSUJCPMGYROC-KTKRTIGZSA-N 172.272 1.959 30 40 ADEB N#CC(C#N)c1cccnc1 34236050 ZXOPSPNGRDIPES-UHFFFAOYSA-N 143.149 1.212 30 40 ADEB N#Cc1cc(F)c(F)c([N+](=O)[O-])c1 35635682 KMDZJXUOUOWZAK-UHFFFAOYSA-N 184.101 1.745 30 40 ADEB in-vitro N#C[C@H]1CC(=O)N(CC2CCC2)C1 70051581 CDRNDLBCZWIAQA-SECBINFHSA-N 178.235 1.159 30 40 ADEB in-vitro N#Cc1ccc([N+](=O)[O-])c(Cl)n1 71255990 IPBWCSJVTULIKY-UHFFFAOYSA-N 183.554 1.515 30 40 ADEB C=CCC1(C(=O)O)CCC1 78749436 XBCOSOXSXIPKGH-UHFFFAOYSA-N 140.182 1.817 30 40 ADEB in-vitro N#CCCCCN1CCCC[C@@H]1O 199791829 RZTOKMYEHGAFDD-JTQLQIEISA-N 182.267 1.485 30 40 ADEB C1C[C@H]2C[C@H]1[C@@H]1C[C@@H]3O[C@@H]3[C@H]21 255187592 FMWMPEUPRYDXRY-UCKHGQTESA-N 150.221 1.820 30 40 ADEB CC#CCOc1ncnc2ncccc12 585652941 ZJJVSRVXJANWFI-UHFFFAOYSA-N 199.213 1.427 30 40 ADEB O=C1C=CC(=O)[C@@H]2[C@@H]3C[C@@H]4C=C[C@@]34[C@@H]12 4726936 DFDPVKWULQULHS-YKOKXODHSA-N 186.210 1.133 30 40 ADEB C#C[C@@H](O)c1cccc([N+](=O)[O-])c1 5409815 WACRSIOBIWTUMX-SECBINFHSA-N 177.159 1.261 30 40 ADEB N#C/N=C1\NCCc2ccccc2N1 6277026 WEAFJFKVQDHRSD-UHFFFAOYSA-N 186.218 1.081 30 40 ADEB C#C[C@@](C)(O)C1CCC1 16982960 OOQOQWCONGHTDA-MRVPVSSYSA-N 124.183 1.171 30 40 ADEB C#CCN[C@@H](C)[C@@H](O)c1ccccc1 19874300 KMOIUKZBKVNBOP-CMPLNLGQSA-N 189.258 1.331 30 40 ADEB N#Cc1cn(-c2ccccc2)cn1 21147215 NGSOWJSXAXEOIS-UHFFFAOYSA-N 169.187 1.744 30 40 ADEB Cc1cccc(C#N)c1[N+](=O)[O-] 44699956 MIDHYAOVUFWYPU-UHFFFAOYSA-N 162.148 1.775 30 40 ADEB in-vitro N#CCOc1cccc(NC=O)c1 84147623 XLIUPZQGHIVCMX-UHFFFAOYSA-N 176.175 1.157 30 40 ADEB N#CCc1cnn(C(F)F)c1 953067903 MLBPAJGWGZASHU-UHFFFAOYSA-N 157.123 1.344 30 40 ADEB C=CCc1ccc(C=O)c(O)c1 1686354 BPTHHQRFXFVCMG-UHFFFAOYSA-N 162.188 1.933 30 40 ADEB in-vitro CCNCc1ccccc1C#N 19281824 AFQTTYRSAIQASF-UHFFFAOYSA-N 160.220 1.668 30 40 ADEB in-vitro C[C@H]1CCCN(CCC#N)C1 19436980 KBANWNXYQXXJGX-VIFPVBQESA-N 152.241 1.632 30 40 ADEB C=CCN(CC=C)C[C@@H](N)C(C)C 96319831 XZSNRGIBRMOPPE-LLVKDONJSA-N 182.311 1.644 30 40 ADEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=N\O 100440662 YRNPDSREMSMKIY-DINUDXAQSA-N 181.235 1.842 30 40 ADEB N#C[C@H]1[C@@H](CCCN)[C@@H]2CC[C@@H]1C2 104147727 XTVTXBQGIUPBKR-CHWFTXMASA-N 178.279 1.911 30 40 ADEB C=C(C)c1ccc(C#N)cn1 167759589 JALVARLHIBWPIL-UHFFFAOYSA-N 144.177 1.986 30 40 ADEB C#Cc1cc(F)ccc1C(=O)O 211407032 QYFSYGPYLZBHDK-UHFFFAOYSA-N 164.135 1.505 30 40 ADEB O=C(O)C#Cc1ccccc1[N+](=O)[O-] 1571077 KVOGJHABINNFCY-UHFFFAOYSA-N 191.142 1.031 30 40 ADEB C#C[C@@]1(O)CCC[C@H](C)C1 4769524 YXHKSLYHWCBOIN-DTWKUNHWSA-N 138.210 1.561 30 40 ADEB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)/C2=N\O 33938404 AEBYCLKAXBADIB-GQOVHRCISA-N 183.251 1.634 30 40 ADEB COC(=O)c1ccc(C#N)s1 34402113 KLGYHLXZILYUOL-UHFFFAOYSA-N 167.189 1.406 30 40 ADEB COc1cccc2[nH]c(CC#N)nc12 45238530 PUVMVNRIJSTIGD-UHFFFAOYSA-N 187.202 1.638 30 40 ADEB C=CCNC(=O)c1ccncc1F 83094181 DTUOYTCLXXKBAP-UHFFFAOYSA-N 180.182 1.137 30 40 ADEB C=CCC(C)(C)N 88189610 IGQKKHDDJXCEFL-UHFFFAOYSA-N 99.177 1.300 30 40 ADEB O=C1C=CC(=O)C2=C1CCCC2 100487357 WCZNBMOJQCIGIN-UHFFFAOYSA-N 162.188 1.565 30 40 ADEB C1[C@@H]2[C@H]3[C@@H]4[C@H]1[C@@H]1C[C@H]4[C@H]([C@@H]21)C31CO1 100651146 VZMFKLLYFNWTGE-IPKJBSQUSA-N 174.243 1.533 30 40 ADEB in-vitro C#CC1CC(C(C)(C)O)C1 584600508 OGYCNSJNXYNHBQ-UHFFFAOYSA-N 138.210 1.417 30 40 ADEB CC#Cc1nc(C)ccc1N 1857794392 WRRLLACVYPEAKB-UHFFFAOYSA-N 146.193 1.344 30 40 ADEB CN(C)/N=C/[C@@H]1CC=CCC1 5599636 CPVFIIFOTJXHAT-NCXKZPMSSA-N 152.241 1.890 30 40 ADEB O/N=C/C(=N\c1ccccc1)NO 17142677 OSXQKRGIYAYTKK-RMKNXTFCSA-N 179.179 1.155 30 40 ADEB CN(C)/C=N/c1cccc2cn[nH]c12 18055312 KTFFVYPTFQHAAB-YRNVUSSQSA-N 188.234 1.784 30 40 ADEB C/C(N)=C\C(=O)c1ccccn1 34773802 ZOYVGZYONWUAFJ-VOTSOKGWSA-N 162.192 1.127 30 40 ADEB CCCCOCCC=O 44143669 UVWYDUVLXHQPSQ-UHFFFAOYSA-N 130.187 1.392 30 40 ADEB CC(C)(N)c1cccc(C#N)n1 77028600 BRZANLAQECUGLG-UHFFFAOYSA-N 161.208 1.147 30 40 ADEB N#Cc1[nH]nc2cccc([N+](=O)[O-])c12 82048512 HZHFZCRAUODOEG-UHFFFAOYSA-N 188.146 1.343 30 40 ADEB in-vitro CC(=O)[C@H](C=O)C(=O)c1ccccc1 87196408 SGYMAPGMHSDLCX-JTQLQIEISA-N 190.198 1.273 30 40 ADEB C[N+](C)(C)/N=C\c1ccccc1 104107102 JPRDSHULDCDNPG-LUAWRHEFSA-N 163.244 1.727 30 40 ADEB Cc1c(C#N)cc(C=O)n1C 225300673 KHTAYGFECANSTP-UHFFFAOYSA-N 148.165 1.018 30 40 ADEB C#Cc1ccc(Br)nc1O 953124449 VCTYUBQYCYARBB-UHFFFAOYSA-N 198.019 1.531 30 40 ADEB C/C(=N/O)c1cc(C)ccc1O 5002519 XTKCAANLZVJHCD-YFHOEESVSA-N 165.192 1.899 30 40 ADEB C[C@@]12CCC(=O)C=C1CCC[C@H]2O 5124614 KLAHBFOZHSNBDV-GHMZBOCLSA-N 180.247 1.827 30 40 ADEB C#CCNC(=O)c1ccc(C)s1 13020868 YDDVKLJTEPRHMW-UHFFFAOYSA-N 179.244 1.420 30 40 ADEB C=N/N=c1\sc2ccccc2n1C 13161610 MZWNQHHNKIXXDJ-LUAWRHEFSA-N 191.259 1.756 30 40 ADEB Cc1cc(/C=N\O)c(C)n1C 16268233 OIHHMCJYZWMJEO-UITAMQMPSA-N 152.197 1.450 30 40 ADEB C/C=C/C=N/Nc1nc(C)cc(=O)[nH]1 17779194 DMOPQZRNVVEDED-COBAKMAKSA-N 192.222 1.052 30 40 ADEB C=C(C)C(=O)NCCC 33961366 CCIDRBFZPRURMU-UHFFFAOYSA-N 127.187 1.089 30 40 ADEB CCCN1CCC(C=O)CC1 39062689 CUYURYIKCMICAW-UHFFFAOYSA-N 155.241 1.307 30 40 ADEB N#CC1CC2(CCNCC2)C1 59979958 OUXRPSUPWKNBLL-UHFFFAOYSA-N 150.225 1.290 30 40 ADEB CC(C)[C@@H](O)C(C)(C)C=O 71256926 OZMMQWRIAMEIJS-SSDOTTSWSA-N 144.214 1.228 30 40 ADEB Cc1cc(C)n2nc(C)c(C#N)c2n1 24499 SCQAKXWCGYKLFX-UHFFFAOYSA-N 186.218 1.526 30 40 ADEB C=CCNC(=S)Nc1cc(C)on1 5553062 LADNLMIHQSFUCR-UHFFFAOYSA-N 197.263 1.455 30 40 ADEB CCCNC(=O)c1cccc(C#N)c1 12978194 SLGOCVJZVSHZSU-UHFFFAOYSA-N 188.230 1.698 30 40 ADEB N#CCC(=O)c1ccccc1N 16449186 JGVQMDVZPXXSEW-UHFFFAOYSA-N 160.176 1.365 30 40 ADEB Cc1nc(N)c2ccccc2c1C#N 22048580 AKNORJGWAWWYIM-UHFFFAOYSA-N 183.214 1.997 30 40 ADEB in-vitro O=CCCc1nc2ccccc2o1 38865409 NIKSOAWAPOLTQP-UHFFFAOYSA-N 175.187 1.959 30 40 ADEB in-vitro CC#CCNCc1cccc(C)n1 51663781 AWXKELKLQHQERR-UHFFFAOYSA-N 174.247 1.503 30 40 ADEB in-vitro COC1=CCC(C)(C)CC1=O 87493643 JRGZHRJEKVTXCX-UHFFFAOYSA-N 154.209 1.906 30 40 ADEB CCc1c(N)cc(C#N)n1CC 225851017 QTPZOMUANQBSNB-UHFFFAOYSA-N 163.224 1.524 30 40 ADEB N#CC1CN(C(=O)[C@@H]2CC=CCC2)C1 253472112 JBNWVHRODBIDJH-SNVBAGLBSA-N 190.246 1.325 30 40 ADEB NN=C(Cl)c1ccccc1 299888681 SZJWUXOVPQVGSQ-UHFFFAOYSA-N 154.600 1.546 30 40 ADEB O=N/C=C1/C=CC=C(C=NO)N1 307949819 QSWWKFFMDKVGGW-BZVQZKJVSA-N 165.152 1.098 30 40 ADEB N#CCCOCCOCC(F)(F)F 385201696 FVOHJQDPTCIXDM-UHFFFAOYSA-N 197.156 1.496 30 40 ADEB C=CCOC(=O)CC=C 1632702 AAKKKMOPCAFJCX-UHFFFAOYSA-N 126.155 1.292 30 40 ADEB C=CCNC(=O)c1ccc(C)cc1 1808049 NKPIOFCIOMRALO-UHFFFAOYSA-N 175.231 1.911 30 40 ADEB C=CC[C@@H](O)[C@H](C)CC 2166524 MQPXBYVFQKTJJZ-HTQZYQBOSA-N 128.215 1.970 30 40 ADEB C=C[C@H](CCC)OC(C)=O 2384571 XCAHGFCKEWDQJK-MRVPVSSYSA-N 142.198 1.904 30 40 ADEB COc1cc(/C=N\N(C)C)ccc1O 17173254 YWXYNEIDUVXHOK-XFFZJAGNSA-N 194.234 1.296 30 40 ADEB C#CCOc1ccc(F)cc1C=O 37234887 RNGICTLQOYRMSQ-UHFFFAOYSA-N 178.162 1.650 30 40 ADEB C#C[C@H](O)CCc1ccccc1 38665440 RGYWMXFWIZGWSF-NSHDSACASA-N 160.216 1.613 30 40 ADEB Cn1cc(C#N)c(C(F)(F)F)n1 40538469 YXRPXQBZZYMFCL-UHFFFAOYSA-N 175.113 1.311 30 40 ADEB in-vitro CCn1ncc(Cl)c1CC#N 72209647 WBTKITBXMLKFRE-UHFFFAOYSA-N 169.615 1.622 30 40 ADEB COc1ncc(/C=N/O)cc1C 72221930 JTSHBSBIHVAASR-BJMVGYQFSA-N 166.180 1.207 30 40 ADEB CCOC(=O)[C@@H]1O[C@]1(C)[C@H](C)CC 84324739 QSBDOKXNUREEBI-KHQFGBGNSA-N 186.251 1.753 30 40 ADEB CC(=O)O[C@H](C#N)CC(F)(F)F 91252258 YYQCEAUVNWIQIH-YFKPBYRVSA-N 181.113 1.394 30 40 ADEB CCc1ccc(C#C[C@H](C)O)cc1 95632171 CFLUYJQCURAKCF-JTQLQIEISA-N 174.243 1.981 30 40 ADEB N#CC(C#N)C(=O)c1ccc(N)cc1 98175212 CPBIMQUHVCOZCF-UHFFFAOYSA-N 185.186 1.115 30 40 ADEB C#Cc1c(F)cccc1C=O 642887025 DWAHHIYPDGHDFI-UHFFFAOYSA-N 148.136 1.620 30 40 ADEB C=C(C)CCC[C@H](C)[C@@H](O)C=O 1587841 GHEHLAKTQJFKHN-UWVGGRQHSA-N 170.252 1.929 30 40 ADEB CC(=O)Nc1ccc(/C(C)=N/O)cc1 12679679 BAOCUIANZAYIPH-KPKJPENVSA-N 192.218 1.843 30 40 ADEB in-vitro O=C(CCc1ccccc1)NO 13205634 HYBGBWAPFWWJRE-UHFFFAOYSA-N 165.192 1.125 30 40 ADEB CN(C)C[C@@H]1CCC/C1=N\O 17198628 FVVHFWFLBFJLPR-MXMZYCHESA-N 156.229 1.178 30 40 ADEB Cc1ccc(C[C@H](C#N)C(=O)O)cc1 19730227 JAZNZGZHFNAQEJ-SNVBAGLBSA-N 189.214 1.762 30 40 ADEB c1ccc([C@H]2CO2)nc1 19730641 DVZRYTWXFWRYPT-SSDOTTSWSA-N 121.139 1.153 30 40 ADEB in-vitro C=CCOC(=O)c1ccc(N)cc1 39389469 RCLUGZNGGNESST-UHFFFAOYSA-N 177.203 1.612 30 40 ADEB c1ccc2c(c1)C[C@@H]([C@@H]1CO1)O2 59388371 GACITKPNZOMBAP-UWVGGRQHSA-N 162.188 1.389 30 40 ADEB Cc1noc(N)c1SCCC#N 66351991 GEVAJIRFXFBUQF-UHFFFAOYSA-N 183.236 1.571 30 40 ADEB N#C[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1CCCN 104147735 XTVTXBQGIUPBKR-XWLWVQCSSA-N 178.279 1.911 30 40 ADEB ON=Cc1ccc(Cl)o1 252390628 DWNXGCUVZQYERY-UHFFFAOYSA-N 145.545 1.741 30 40 ADEB CC(C)CO[C@@H](C)[C@H]1CO1 256055247 ZWMUYICEMDISKH-JGVFFNPUSA-N 144.214 1.446 30 40 ADEB N#Cc1c(C2CC2)c[nH]c1N 257197952 OMKHOFZUIYPHKT-UHFFFAOYSA-N 147.181 1.346 30 40 ADEB N#C[C@H]1Cc2cc3c(cc21)OCO3 1650724 JJWVROPXUHNEPC-SSDOTTSWSA-N 173.171 1.579 30 40 ADEB C=CC[C@@H](NCCCO)C(C)C 3882419 LIYVIZSRTSCAJW-SNVBAGLBSA-N 171.284 1.559 30 40 ADEB C/C(=N/OCc1ccccc1)C(N)=O 5048409 USTODXXHEFIDFN-WQLSENKSSA-N 192.218 1.064 30 40 ADEB Cc1ccsc1/C(N)=N/O 34961486 OJCFONSCRYZDKG-UHFFFAOYSA-N 156.210 1.151 30 40 ADEB C#C[C@@](C)(O)c1ccc(C)cc1 36360310 LVFAZESDNYAJTH-LLVKDONJSA-N 160.216 1.836 30 40 ADEB C1COC2(CCC3(CC2)CO3)O1 38846183 XZFZQFOSWXYHDU-UHFFFAOYSA-N 170.208 1.073 30 40 ADEB C#Cc1ncccc1Cl 39049395 QABKLKIFASNVHO-UHFFFAOYSA-N 137.569 1.716 30 40 ADEB C#CC(C)(C)c1nnc(N)s1 95080330 VMDPCVJTCRSRPT-UHFFFAOYSA-N 167.237 1.031 30 40 ADEB in-vitro N#CC1(c2cccc(F)n2)CC1 95094249 GXABZGNNXGVWLM-UHFFFAOYSA-N 162.167 1.776 30 40 ADEB CC(C)Cc1c(N)cc(C#N)n1C 225850773 SQXCDOTUYGWHDX-UHFFFAOYSA-N 177.251 1.677 30 40 ADEB CC(=O)C(=NO)C(=O)c1ccccc1 254905303 JVPIIQSFMRUIAP-UHFFFAOYSA-N 191.186 1.289 30 40 ADEB Cc1ncc(C(=O)[C@@H](C)C#N)cn1 514260776 VKADWBBFCBDTIX-LURJTMIESA-N 175.191 1.127 30 40 ADEB C=C(F)CSC1=NCCN1 1684060 ICOUBYHPYXYOBI-UHFFFAOYSA-N 160.217 1.162 30 40 ADEB Cc1ncc2c(c1C#N)CCC2 5394141 PRORLERWCVDWTI-UHFFFAOYSA-N 158.204 1.750 30 40 ADEB C#CCCN1CCCCC1 13838065 QUZHDOSFNAEDGG-UHFFFAOYSA-N 137.226 1.496 30 40 ADEB in-vitro N#Cc1n[nH]nc1-c1ccccc1 22004872 KXACXWLKMFKIHQ-UHFFFAOYSA-N 170.175 1.343 30 40 ADEB CCC(=O)N[C@@](C)(C#N)C1CC1 32735999 FMSMSQOJYVRZFW-VIFPVBQESA-N 166.224 1.205 30 40 ADEB C#CCN[C@@H]1CCCC[C@H]1C(C)=O 54969055 BTXVJMQLXLINKM-WDEREUQCSA-N 179.263 1.357 30 40 ADEB N#Cc1cccc(-c2n[nH]cc2C=O)c1 69637387 VHYPPVUIHSBMOG-UHFFFAOYSA-N 197.197 1.761 30 40 ADEB N#Cc1c(C2CCCC2)noc1N 83963847 SQOSQZIDOYZPJY-UHFFFAOYSA-N 177.207 1.786 30 40 ADEB COc1cccc(/C=N/O)c1OC 100028452 GKAIQNACVNFHCU-UXBLZVDNSA-N 181.191 1.512 30 40 ADEB in-vitro CC(C)N1CCC[C@@H]1[C@@H]1CO1 217532329 GRPWXZHDFZZMCJ-BDAKNGLRSA-N 155.241 1.258 30 40 ADEB N#Cc1ccnc(C(=O)O)c1Cl 307459864 ATQMNVZWKLJGKE-UHFFFAOYSA-N 182.566 1.305 30 40 ADEB N#CCC(=O)c1cnc2ccccn12 1857794004 QZUYDPOEPAHOJI-UHFFFAOYSA-N 185.186 1.431 30 40 ADEB CCC(CC)=NO 160693 NAQQTJZRCYNBRX-UHFFFAOYSA-N 101.149 1.637 30 40 ADEB in-vitro CO[C@H](C)CCOC(=O)CCS 6036436 APWBGRBFKMJPLW-SSDOTTSWSA-N 192.280 1.275 30 40 ADEB in-vitro COc1ccc(C(=O)/C(C)=N\O)cc1 12495065 HSDNQULSFCKMAZ-XFFZJAGNSA-N 193.202 1.728 30 40 ADEB CNc1cccc(OC)c1C#N 34568296 WSUNTAGFYWVNHL-UHFFFAOYSA-N 162.192 1.609 30 40 ADEB in-vitro N#Cc1cccc2c1C(=O)CC2 39184723 VBHKVONJPYQVJN-UHFFFAOYSA-N 157.172 1.687 30 40 ADEB in-vitro C[C@H](C#N)NC(=O)c1ccsc1 40350364 XCLHSAXNRDEGGV-ZCFIWIBFSA-N 180.232 1.390 30 40 ADEB C/C=C\C(=O)C1(O)CCCCC1 59501979 DWXLSADEOVIYHM-KXFIGUGUSA-N 168.236 1.827 30 40 ADEB Cn1nc(C2CC2)cc1CC#N 72209551 MQYZMYIJULORSH-UHFFFAOYSA-N 161.208 1.364 30 40 ADEB C[N+]1=C[CH-]O[C@H]1N=C1CCCCC1 73417833 SZZNRQNBINNIKB-JTQLQIEISA-N 180.251 1.580 30 40 ADEB CC(=O)c1cc(C#N)c(C)n1C 78404449 ZOACXZALMKTGJP-UHFFFAOYSA-N 162.192 1.408 30 40 ADEB CC(=O)[C@H](C#N)c1ccccc1N 95611368 LMRYHJVEAGTGMQ-VIFPVBQESA-N 174.203 1.465 30 40 ADEB CCn1c(C)cc(C=NO)c1C 250456750 RPLASGZLKZHMEF-UHFFFAOYSA-N 166.224 1.933 30 40 ADEB CN(C)C=NC(=S)c1ccccc1 263632625 YGFQVWXZMGZRJC-UHFFFAOYSA-N 192.287 1.952 30 40 ADEB CCCC#CC(=O)OCC 1732421 ZFMNCZDBAHELNX-UHFFFAOYSA-N 140.182 1.353 30 40 ADEB N#C[C@H](C(=O)O)c1ccccc1 2019380 DKFPBXQCCCIWLC-QMMMGPOBSA-N 161.160 1.378 30 40 ADEB C=CCC(/C=C\CC)(C(=O)O)C(=O)O 5082760 CPVNSIXHGLVYQN-ALCCZGGFSA-N 198.218 1.684 30 40 ADEB O/N=C1/CCC/C(=N/O)C1 17128609 LXJJNDRVGGYEFQ-SFECMWDFSA-N 142.158 1.221 30 40 ADEB C[C@@H](O)COc1cccc(C#N)c1 37687946 LNSDAKDPLKABPL-MRVPVSSYSA-N 177.203 1.318 30 40 ADEB N#Cc1cccn1Cc1ccccn1 124209663 QIASEEXRSQXNBQ-UHFFFAOYSA-N 183.214 1.803 30 40 ADEB CNC(=O)ON=CC(C)(C)SC 256080937 QGLZXHRNAYXIBU-UHFFFAOYSA-N 190.268 1.470 30 40 ADEB C=C(C)c1ncncc1N 585672782 BZLSZJUTCRVCKS-UHFFFAOYSA-N 135.170 1.092 30 40 ADEB ClC1(Cl)C[C@H]1COC[C@@H]1CO1 86144 VSEHYLJQWWFICP-NTSWFWBYSA-N 197.061 1.596 30 40 ADEB O=C1C=C(c2ccccn2)CS1 334584 UVAOFHCASDYRHQ-UHFFFAOYSA-N 177.228 1.738 30 40 ADEB N#CCC(=O)c1ccccc1C(=O)O 1562162 FZRYQVANQIQLJS-UHFFFAOYSA-N 189.170 1.481 30 40 ADEB C#CC#CCC 2541499 AKOJBFZCIRFXBA-UHFFFAOYSA-N 78.114 1.033 30 40 ADEB CC(=O)/C=C\NCc1ccccc1 16001330 CQWWYPKMJPSBJK-FPLPWBNLSA-N 175.231 1.879 30 40 ADEB CN(C)[C@H](C#N)C(=O)c1ccccc1 31638330 ZVVFZPOTKCBCCX-SNVBAGLBSA-N 188.230 1.323 30 40 ADEB Cc1ccc(F)cc1C#CCO 37470431 NIMZUXYOVIOEGK-UHFFFAOYSA-N 164.179 1.478 30 40 ADEB N#Cc1cscc1C=O 75525502 CASZDPMYYAXNTB-UHFFFAOYSA-N 137.163 1.432 30 40 ADEB N#Cc1nncc(-c2ccccc2)n1 3851404 MVWPMZHBPZBJIY-UHFFFAOYSA-N 182.186 1.410 30 40 ADEB N/C(CCNc1ccccc1)=N\O 12376741 HHLIUUYYYZDKEU-UHFFFAOYSA-N 179.223 1.235 30 40 ADEB CCCCN(CC)C[C@@H]1CO1 19398029 HPDNXDRMXLUBAO-SECBINFHSA-N 157.257 1.507 30 40 ADEB C#CCn1c(C)nc2ccccc2c1=O 34407119 NNEMKTUKRPZJGY-UHFFFAOYSA-N 198.225 1.338 30 40 ADEB CC(C)(C)OC(=O)NCCCS 39091152 OXGRGZGYRXZHIJ-UHFFFAOYSA-N 191.296 1.831 30 40 ADEB Cc1c(Cl)cnc(N)c1C#N 42784457 IPCISDRLMUURHO-UHFFFAOYSA-N 167.599 1.497 30 40 ADEB C=C(C)CNC1CCN(C)CC1 49855356 GHRJLJXDRQYMJG-UHFFFAOYSA-N 168.284 1.246 30 40 ADEB C/C(=N/O)C12CCN(CC1)CC2 68604003 VVWHSKRBMDNHNT-NTMALXAHSA-N 168.240 1.322 30 40 ADEB C/C(O)=N/c1nc(N=[N+]=[N-])n[nH]1 90366823 CSBCNERZBNYCGG-UHFFFAOYSA-N 167.132 1.354 30 40 ADEB COC[C@H](N)c1cccc(C#N)c1 104662597 VRQTVZNPCDOWSI-JTQLQIEISA-N 176.219 1.204 30 40 ADEB O=C[C@@H]1CCCSC1 2511475 QWFSMJVKLCAOEB-LURJTMIESA-N 130.212 1.329 30 40 ADEB in-vitro C=CCNC(=S)Nc1ccncc1 8656147 UPYGOTJXHYURJJ-UHFFFAOYSA-N 193.275 1.554 30 40 ADEB in-vitro O/N=C1/CC/C(=N\O)c2ccccc21 18058118 CELWMEBXEIVNLV-DSOJMZEYSA-N 190.202 1.837 30 40 ADEB N#Cc1ccc(OCC2CC2)nc1 19870787 ILPGCKPRZSRZTE-UHFFFAOYSA-N 174.203 1.742 30 40 ADEB in-vitro C[C@@H]1C=CC2=C(CCCC2=O)O1 26897574 TZDNUIAAQCSNHY-SSDOTTSWSA-N 164.204 1.968 30 40 ADEB C#CCNc1ccc(F)cc1 34335444 HEMMRIOOSIFBNQ-UHFFFAOYSA-N 149.168 1.871 30 40 ADEB N#Cc1cc(F)cc(CN)c1 83339534 VEJMNZSNQUQTBE-UHFFFAOYSA-N 150.156 1.156 30 40 ADEB C[C@H](S)C(=O)OC(C)(C)C 85493716 LPVTUVQARHJGJL-YFKPBYRVSA-N 162.254 1.646 30 40 ADEB in-vitro C#CCC[C@@H](CC#C)C(=O)OC 1565504654 GIWARXUDDCCIQY-SECBINFHSA-N 164.204 1.212 30 40 ADEB N#Cc1nc(Cc2ccccc2)oc1N 1650097 DCUCOAMWPAFMQZ-UHFFFAOYSA-N 199.213 1.719 30 40 ADEB in-vitro O=C1CCc2ccccc2N1O 6117210 FDMZUPRSHHGCFL-UHFFFAOYSA-N 163.176 1.355 30 40 ADEB in-vitro CC1(C)C/C(=N/O)C/C(=N\O)C1 17421757 INCDZDUOXAORNG-KZZDLZNXSA-N 170.212 1.857 30 40 ADEB in-vitro Cc1ccc2oc(=O)c(C#N)cc2c1 20389811 SVMDZCFBKFOYNP-UHFFFAOYSA-N 185.182 1.973 30 40 ADEB C=CCN1Cc2ccccc2C1=O 38324956 LKQPYSXEXNZFPK-UHFFFAOYSA-N 173.215 1.828 30 40 ADEB CCCn1cc(C#CC(=O)O)c(C)n1 72339644 OABJKNUEQYJONC-UHFFFAOYSA-N 192.218 1.038 30 40 ADEB C#C[C@H](N)c1ccc([N+](=O)[O-])cc1 85399451 LJQFOAYHSZKTPV-VIFPVBQESA-N 176.175 1.228 30 40 ADEB N#Cc1ccc(=O)[nH]c1-c1ccccc1 96510638 HMCPBPSYGLMXQN-UHFFFAOYSA-N 196.209 1.914 30 40 ADEB COCC#CC(C)(C)OC 1585462 VYOCMJSYCODJCD-UHFFFAOYSA-N 142.198 1.061 30 40 ADEB C/C(=N\O)[C@@]1(C)CC=CC[C@@H]1C(=O)O 5105732 HBUWWXUHMUZAIQ-RZDVKGBDSA-N 197.234 1.894 30 40 ADEB COc1ccc(NC(=S)C#N)cc1 6411092 JSNTULLDGTWAAQ-UHFFFAOYSA-N 192.243 1.958 30 40 ADEB COc1ccc(F)cc1[C@@H]1CO1 41168155 ULRNCTGIUAGBCD-VIFPVBQESA-N 168.167 1.906 30 40 ADEB in-vitro N#CC1(N)C2CC3CC(C2)CC1C3 57532486 HNHLSTMADQVMMP-UHFFFAOYSA-N 176.263 1.664 30 40 ADEB C#Cc1cnc(Cl)cc1N 63110924 GABAOHKTDADMOT-UHFFFAOYSA-N 152.584 1.299 30 40 ADEB O=C[C@H]1CCN(Cc2cccnc2)C1 95098385 GRXJGIMYFBPEGZ-NSHDSACASA-N 190.246 1.102 30 40 ADEB C#CCOC(=O)c1ccncc1CC 95466529 XZRGUZYADHKYIH-UHFFFAOYSA-N 189.214 1.434 30 40 ADEB CCc1ccccc1C#CCCO 95632116 RZMUFJASAGDWAL-UHFFFAOYSA-N 174.243 1.983 30 40 ADEB OCCC/N=C\c1ccccc1 100529164 WNHJLSFOWGPFFC-LUAWRHEFSA-N 163.220 1.488 30 40 ADEB N#CCCCN1CCCC[C@@H]1O 199560050 WDVKMJGUTGSTEG-VIFPVBQESA-N 168.240 1.094 30 40 ADEB CS[C@@H](C)C(C)=NO 257354177 WDQAHRJGGIAFLZ-YFKPBYRVSA-N 133.216 1.588 30 40 ADEB C=C(CN(C)C)c1ccccn1 1717672 DVOLTVZVEKAYOB-UHFFFAOYSA-N 162.236 1.656 30 40 ADEB C=C1CCCC[C@@H]1O 2032076 GTAPKXQXCYRLRG-ZETCQYMHSA-N 112.172 1.478 30 40 ADEB CO/C(=N\O)c1ccc([N+](=O)[O-])cc1 4681247 WSGDREMOUFKDEJ-HJWRWDBZSA-N 196.162 1.377 30 40 ADEB CCO/C=C/C(=O)/C=C/OCC 75629681 OVIHNOKUMCYFLH-KQQUZDAGSA-N 170.208 1.656 30 40 ADEB N#Cc1cccnc1O[C@H]1CCOC1 84686323 IPOFRZXBWQLIDG-VIFPVBQESA-N 190.202 1.121 30 40 ADEB CC(C)(C)CN1CCC(C=O)CC1 90669440 OXGHOIISYJHFOV-UHFFFAOYSA-N 183.295 1.943 30 40 ADEB C=CCNC(=O)c1ccc(OC)cc1 1596285 JZNQXUMFZGPDMF-UHFFFAOYSA-N 191.230 1.611 30 40 ADEB CCN(CC#N)C(=O)OC(C)(C)C 45049420 WDQGZBBATDSQEV-UHFFFAOYSA-N 184.239 1.767 30 40 ADEB in-vitro N#CCC(=O)c1ccc(Cl)cn1 71289239 OKGMUQGXZMBDMS-UHFFFAOYSA-N 180.594 1.831 30 40 ADEB CCn1nc(C)cc1CC#N 72209550 KYAFNWIZLZGSRU-UHFFFAOYSA-N 149.197 1.278 30 40 ADEB COc1ccc(C#N)c(CO)c1C 75496466 WPVQEHLBXLSHGY-UHFFFAOYSA-N 177.203 1.368 30 40 ADEB C[C@H]1CCO[C@@H]([C@@H]2OC2(C)C)C1 96034511 WJXPSIYAXOVSRJ-YIZRAAEISA-N 170.252 1.979 30 40 ADEB C[C@@H]1CC(=O)C2=C(C1)N(C)CCC2 98179220 NXYNAYAZOSNWNU-QMMMGPOBSA-N 179.263 1.965 30 40 ADEB CCC1=CC(=O)C=CC1=O 100026939 IGRSQEOIAAGSGS-UHFFFAOYSA-N 136.150 1.031 30 40 ADEB O=C(/C(Cl)=N\O)c1ccccc1 100195366 UTZRQMJFOAZBOW-CSKARUKUSA-N 183.594 1.896 30 40 ADEB Cc1cnc(CC#N)cc1N 307023339 FIAAPWZEQLFZNC-UHFFFAOYSA-N 147.181 1.038 30 40 ADEB N#Cc1ccc(N2CCOC2=O)cc1 480282 NOGQVHPYVQQIIJ-UHFFFAOYSA-N 188.186 1.515 30 40 ADEB in-vitro CCCn1cc(/C=N/O)c(C)n1 548926 ANBJIQJFRQEVHE-WEVVVXLNSA-N 167.212 1.410 30 40 ADEB CC(C)(O)C#CCN1CCCCC1 4956791 LGXNYUNTAGQGIJ-UHFFFAOYSA-N 181.279 1.247 30 40 ADEB O/N=C1\Cc2ccccc21 13407686 OVIYFIMFUZOTLR-CMDGGOBGSA-N 133.150 1.421 30 40 ADEB CCOc1ccc(C#N)cc1C(=O)O 36196780 BCVHINXJPIDGNJ-UHFFFAOYSA-N 191.186 1.655 30 40 ADEB Cc1cc(C)c(C#N)c(CO)n1 72482057 LHCUMOUZYGKSHL-UHFFFAOYSA-N 162.192 1.062 30 40 ADEB C=C[C@@H](C)[C@@H](C)C(=O)O 75522902 NYXARVSETVGSTO-PHDIDXHHSA-N 128.171 1.529 30 40 ADEB in-vitro Cc1ccc([C@H](N)C#N)cc1F 82503637 WSDTYENBHUVMGB-SECBINFHSA-N 164.183 1.658 30 40 ADEB COc1ccnc(CC#N)c1 95803095 QNRUEVWRCYBRDZ-UHFFFAOYSA-N 148.165 1.156 30 40 ADEB ON=Cc1ccc(C=NO)cc1 254303494 UFJKQCPYFKAUEO-UHFFFAOYSA-N 164.164 1.303 30 40 ADEB FC(F)[C@H]1COB(c2ccccc2)O1 627280229 JTVAGYMPUNDWJH-MRVPVSSYSA-N 197.977 1.062 30 40 ADEB C=CCC(=O)OCC(C)C 2571919 RLCJPGSPFOFWPR-UHFFFAOYSA-N 142.198 1.762 30 40 ADEB in-vitro CC(/C=C/N(C)C)=C\C=[N+](C)C 16136511 JPSSBNYRQGFIBI-UHFFFAOYSA-N 167.276 1.351 30 40 ADEB O/N=C\C(=N\O)c1ccccc1 18062507 MLXJSLOEWNSWKU-PTKGMRGESA-N 164.164 1.325 30 40 ADEB c1cc(OC[C@@H]2CO2)c2cc[nH]c2c1 32223712 CTWQPSSVUYPWOM-QMMMGPOBSA-N 189.214 1.946 30 40 ADEB in-vitro O=CCc1cc(F)c(F)c(F)c1F 43502324 UTAGXECYEFGYFH-UHFFFAOYSA-N 192.111 1.984 30 40 ADEB N#Cc1cccnc1OC(F)F 47203192 CLXJWFNKTDWPKP-UHFFFAOYSA-N 170.118 1.555 30 40 ADEB in-vitro N#C[C@H]1CCC[C@@H](CC(=O)O)C1 74336670 ZUHZXCWLAYQRPX-SFYZADRCSA-N 167.208 1.791 30 40 ADEB O=C[C@H]1CCN1Cc1ccccc1 100439117 MVPBOUZUYOUOQY-LLVKDONJSA-N 175.231 1.460 30 40 ADEB CO/N=C1\C[C@@](C)(C(=O)O)C[C@H]1C 217893376 ZDQLHPVCOKDRIT-MVDVESHMSA-N 185.223 1.510 30 40 ADEB N#Cc1csc2ncnc(O)c12 575442039 KCLHVWPKZOEVON-UHFFFAOYSA-N 177.188 1.269 30 40 ADEB CC(=O)[C@H](C)Oc1ccc(C#N)cc1 167614 UHZAHWXTMDSTLF-VIFPVBQESA-N 189.214 1.915 30 40 ADEB in-vitro CC(C)C[C@H](C)[C@H](C#N)C(N)=O 1710257 ITZSEDHRDGBEHQ-YUMQZZPRSA-N 168.240 1.294 30 40 ADEB N/N=C/c1ccccc1Cl 3071760 IZKCWJUTZCUYDW-BJMVGYQFSA-N 154.600 1.633 30 40 ADEB N#Cc1ccoc1Br 12370773 NVOHYBBWRRHLKB-UHFFFAOYSA-N 171.981 1.914 30 40 ADEB CC(=O)C1=C(O)CC(C)(C)CC1=O 15440449 DIJDAMFZOHSRID-UHFFFAOYSA-N 182.219 1.777 30 40 ADEB C#CCn1nc(C)c(C)c1C 42012044 WJNCFXQQBCOBRY-UHFFFAOYSA-N 148.209 1.442 30 40 ADEB in-vitro C[C@H]1CCO[C@H]([C@H]2OC2(C)C)C1 96034508 WJXPSIYAXOVSRJ-XHNCKOQMSA-N 170.252 1.979 30 40 ADEB N#Cc1cc(F)cc(Cl)c1N 96868737 XNQCLYHYYQRXNO-UHFFFAOYSA-N 170.574 1.933 30 40 ADEB in-vitro CCOc1ccc(C(C=O)C=O)cc1 100000533 UMVPEMMGDFYAMW-UHFFFAOYSA-N 192.214 1.567 30 40 ADEB in-vitro Cc1ccc(OCC#N)cn1 148191875 OTSRIXQOGGTDJO-UHFFFAOYSA-N 148.165 1.292 30 40 ADEB COc1c(Cl)cc(C#N)nc1C 228963213 DTRPEDJWNUFEKW-UHFFFAOYSA-N 182.610 1.924 30 40 ADEB N#C[C@H]1C[C@H]2CC[C@@H]1C2 1678103 GAHKEUUHTHVKEA-XLPZGREQSA-N 121.183 1.946 30 40 ADEB C=CCCC/C=C\CO 36447761 YHYGSIBXYYKYFB-SREVYHEPSA-N 126.199 1.891 30 40 ADEB N#Cc1cccc(-c2c[nH]c(CN)n2)c1 69637446 KCHJCXOGAUWIMR-UHFFFAOYSA-N 198.229 1.407 30 40 ADEB in-vitro N#CC1(c2ccccn2)CCOCC1 83138176 GUGBUMPRAFZQTD-UHFFFAOYSA-N 188.230 1.653 30 40 ADEB COC(=O)[C@]1(C#N)CC[C@H]1C 85629906 VQIIPOWRZFKBER-SVRRBLITSA-N 153.181 1.099 30 40 ADEB in-vitro N#CC[C@@H](O)C1CCCC1 85878847 RNCFMUGYSVLAHZ-MRVPVSSYSA-N 139.198 1.451 30 40 ADEB CN(C)CC#Cc1ccc(F)cc1 95632487 XPQQIUHJCVROPF-UHFFFAOYSA-N 177.222 1.739 30 40 ADEB CCOC(=O)c1ccc(C#N)nc1C 218311647 LRHOQESOANTRMH-UHFFFAOYSA-N 190.202 1.438 30 40 ADEB CC1(C)SC(=O)[C@H](C=O)S1 408720354 LLJBVYVQVHETLG-BYPYZUCNSA-N 176.262 1.297 30 40 ADEB COc1ccccc1COC[C@@H]1CO1 3389572 FADQCEBBTITJBI-SNVBAGLBSA-N 194.230 1.611 30 40 ADEB in-vitro CCC(=O)N[C@](C)(C#N)C1CC1 32736000 FMSMSQOJYVRZFW-SECBINFHSA-N 166.224 1.205 30 40 ADEB O=CCCC1CC1 34091280 ZPVHPQORXWAGSU-UHFFFAOYSA-N 98.145 1.376 30 40 ADEB C=CC[C@H](C=C)C(=O)O 34538954 OZUCHURUUWTBKY-LURJTMIESA-N 126.155 1.449 30 40 ADEB C=CCOC(=O)[C@H]1CCCC1=O 34599196 JBVYBVWYOSXHFO-ZETCQYMHSA-N 168.192 1.085 30 40 ADEB C=C(C)c1ccc(S(=O)(=O)O)cc1 39414368 LNIRBSSUMJWSBZ-UHFFFAOYSA-N 198.243 1.966 30 40 ADEB CC[C@H](C)n1ncc(C#N)c1N 40930749 UQWYSUDQPFOXID-LURJTMIESA-N 164.212 1.308 30 40 ADEB N#Cc1cc2nc[nH]c2c(Cl)n1 89203098 HORIAUJDZNLOKP-UHFFFAOYSA-N 178.582 1.483 30 40 ADEB CCCCCCCNCCCO 100579251 DTTWYONMEZWLBH-UHFFFAOYSA-N 173.300 1.929 30 40 ADEB in-vitro Cc1ccccc1[C@H]1CNC[C@@H]1C#N 238496329 RXDAAHFSLWKOBN-JQWIXIFHSA-N 186.258 1.822 30 40 ADEB C=CCn1ccc(=O)c(O)c1C 4379 FPIZVOQFIJHWIS-UHFFFAOYSA-N 165.192 1.048 30 40 ADEB C/[N+]([O-])=C1\Cc2ccccc2C1=O 536456 RNLIIFJCSRVMAO-LUAWRHEFSA-N 175.187 1.007 30 40 ADEB C=CCc1cc(O)ccc1O 1600210 GUAZTQZHLVAYRM-UHFFFAOYSA-N 150.177 1.826 30 40 ADEB COc1ccc([C@H]2CO2)cc1 1698437 ARHIWOBUUAPVTB-SECBINFHSA-N 150.177 1.767 30 40 ADEB in-vitro CCO/N=C(\N)c1ccccc1 5574069 IVBJTRSZRSCJAU-UHFFFAOYSA-N 164.208 1.343 30 40 ADEB C[N+](C)(C)C[C@@H]1CCC/C1=N\O 17210622 NHKZUTVLCJZIBU-VPOJCXOPSA-O 171.264 1.323 30 40 ADEB CNc1nc(C)cc(COC)c1C#N 19142974 VQBNCNVYQDXCCS-UHFFFAOYSA-N 191.234 1.450 30 40 ADEB C=CCCO[C@@H](C)C(=O)O 26515387 YZEUQGORHPHYHI-LURJTMIESA-N 144.170 1.052 30 40 ADEB in-vitro CC(C)(C)OC(=O)CCCC=O 34499522 OJLCOAYTPHMGTM-UHFFFAOYSA-N 172.224 1.697 30 40 ADEB in-vitro C#Cc1ccc(O)c(O)c1 39049092 WKSQMKBWJAFJQR-UHFFFAOYSA-N 134.134 1.079 30 40 ADEB CN(C)c1ccc(C#N)c(N)c1 39135608 WUSHGMMTXAGGMG-UHFFFAOYSA-N 161.208 1.206 30 40 ADEB in-vitro COc1ccsc1C#N 39188560 PGDZPUWNWJRBTO-UHFFFAOYSA-N 139.179 1.628 30 40 ADEB CCN1CCCC[C@@H]1C=O 54237230 RSTNKUKGWFDGPO-MRVPVSSYSA-N 141.214 1.060 30 40 ADEB Fc1ccccc1/C=N/c1nnc[nH]1 80316330 FSPUMWZOZLRXDH-VZUCSPMQSA-N 190.181 1.694 30 40 ADEB O/N=C1/CC/C(=N/O)c2ccccc21 104374240 CELWMEBXEIVNLV-HWAYABPNSA-N 190.202 1.837 30 40 ADEB CNc1ccc(C#N)c(C(=O)O)c1 169801084 QKMRPHOVOPDIFU-UHFFFAOYSA-N 176.175 1.298 30 40 ADEB CC#CCOc1cccnc1C 307307006 YKKCJCKCTLKHHQ-UHFFFAOYSA-N 161.204 1.792 30 40 ADEB C=CCS(=O)(=O)Cc1ccccc1 1682828 NSJCCTWDKRHDSG-UHFFFAOYSA-N 196.271 1.787 30 40 ADEB C#CCNC(=O)Nc1ccc(F)cc1 3165329 CBUYYZCKRRFHOM-UHFFFAOYSA-N 192.193 1.580 30 40 ADEB O=C(C1=COCCC1)C(F)(F)F 4084676 CTFORTFPVUYECO-UHFFFAOYSA-N 180.125 1.812 30 40 ADEB N#CCCCN=[N+]=[N-] 4984167 SBIAREQXQLOOAR-UHFFFAOYSA-N 110.120 1.600 30 40 ADEB in-vitro CN(CC#N)C1CCCCC1 19517632 KFGGRSVPUWVPQZ-UHFFFAOYSA-N 152.241 1.774 30 40 ADEB CC(C)(C)OC(=O)N[C@@H](C=O)C1CC1 39091269 BLUHNUHHIPWXNR-QMMMGPOBSA-N 199.250 1.489 30 40 ADEB C#CCNC(=O)Cc1cccs1 41634815 GCWHVIXPUBKPSP-UHFFFAOYSA-N 179.244 1.040 30 40 ADEB N#Cc1nc2c(O)cc(O)cc2s1 45238076 MAPITXHLIVXDRV-UHFFFAOYSA-N 192.199 1.579 30 40 ADEB C/C(=N\C(N)=O)c1ccc(C)cc1 212421341 WZKFASIXDOOYKT-XYOKQWHBSA-N 176.219 1.883 30 40 ADEB N#C[C@H]1[C@H]2C[C@H]3C[C@@H](C2)C(=O)[C@H]1C3 247634064 CIDMJAUKOQQHLO-WYCDGMCDSA-N 175.231 1.761 30 40 ADEB C/C=C/C(=O)OCCC#N 1598476 BJRFETUBPVMTNA-DUXPYHPUSA-N 139.154 1.019 30 40 ADEB CC(C)(C)[C@@H]1C[C@H]1C=O 34253044 RGFYOHJJQNWMNP-NKWVEPMBSA-N 126.199 1.868 30 40 ADEB CC(C)(C)c1noc(N)c1C#N 39113219 CLZSVOLRNQDKDP-UHFFFAOYSA-N 165.196 1.426 30 40 ADEB in-vitro C#CCNC(=O)Nc1cccc(C#N)c1 41639291 UAGGJZBTIDXEDY-UHFFFAOYSA-N 199.213 1.313 30 40 ADEB in-vitro C=CCOCC[C@@H]1CCCCN1 42771692 PJHISUIMKMKNJA-JTQLQIEISA-N 169.268 1.721 30 40 ADEB N#Cc1c[nH]c2ncc(F)cc12 95919822 VTTUNQCMDPRMCK-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB N#Cc1ccncc1O[C@@H]1CCOC1 135626548 PQJCRTURVVFERZ-SECBINFHSA-N 190.202 1.121 30 40 ADEB C#CCCOc1cc(C)nc(Cl)n1 235754760 BIIQNUFABYMGEI-UHFFFAOYSA-N 196.637 1.841 30 40 ADEB C[N+](C)(C)/N=C/c1ccc(O)c(O)c1 1636902 DDIPCSIALILULA-UHFFFAOYSA-O 195.242 1.138 30 40 ADEB in-vitro CO[C@@]1(c2ccco2)OC1(C)C 1872873 JOOSHMGPPJGRGO-VIFPVBQESA-N 168.192 1.888 30 40 ADEB CN(C)C[C@@H](C#N)c1ccccc1 3633189 ZTNOFXWFGLEHGI-LLVKDONJSA-N 174.247 1.855 30 40 ADEB CN(Cc1ccccc1)C[C@H]1CO1 19262903 CXGKOQYNBRYUFC-NSHDSACASA-N 177.247 1.517 30 40 ADEB in-vitro C[C@H](C#N)C1(C)CC1 87365131 MKIUUSTYUSWCDC-ZCFIWIBFSA-N 109.172 1.946 30 40 ADEB COc1cncc(CCC=O)c1 95883717 XAWVVDXNKBUXMS-UHFFFAOYSA-N 165.192 1.222 30 40 ADEB in-vitro C[S@+]1C[C@H]2[C@@H]3C[C@@H](C[C@@H]3C#N)[C@H]2C1 104117101 NACVJZZDIWWBOD-OAFSJBJUSA-N 194.323 1.660 30 40 ADEB Cc1ccccc1NN=C(C#N)C#N 108247161 GARUNYYLNCCBTO-UHFFFAOYSA-N 184.202 1.810 30 40 ADEB O=C(O)[C@]12CC[C@@H](C/C1=N\O)C2 217764460 DEDNFXSNQSQNEG-SMLHVDBPSA-N 169.180 1.091 30 40 ADEB C[N+](C)(C)/N=C(\O)c1ccccc1 282363 MOYSUNPDEZJCAO-UHFFFAOYSA-O 179.243 1.612 30 40 ADEB C=C[C@]12COC(=O)C[C@H]1CCC(=O)C2 1570523 OVBVDCISRFZNKZ-KCJUWKMLSA-N 194.230 1.475 30 40 ADEB CCC[C@H](C)C#N 2043300 FHBWGXDQIOWTCK-LURJTMIESA-N 97.161 1.946 30 40 ADEB Cc1csc(/N=C2\CCCN2)n1 2659332 NEXDQKXCQHMXHE-UHFFFAOYSA-N 181.264 1.865 30 40 ADEB N#Cc1ccc2[nH]cc([N+](=O)[O-])c2c1 3866587 TWRQPJZIUVHJNV-UHFFFAOYSA-N 187.158 1.948 30 40 ADEB C#C[C@@H](N)c1cccc(C)c1 39147454 CDZSGZOVUABWAO-SNVBAGLBSA-N 145.205 1.628 30 40 ADEB N#Cc1cccc2c1CCO2 39262302 SUSGVLPXARATPO-UHFFFAOYSA-N 145.161 1.493 30 40 ADEB C=CCCCOC[C@@H]1CCNC1 42771741 UUNYAKMMMLJIRF-SNVBAGLBSA-N 169.268 1.579 30 40 ADEB C=C1C(=O)O[C@@]2(C)[C@H]3CC[C@@H](C3)[C@H]12 102977371 SDEVQQAGBWZTRK-KBIXCLLPSA-N 178.231 1.904 30 40 ADEB C=C(C)/[N+]([O-])=N\C 104066331 NVNHMFPQJGRVCX-AATRIKPKSA-N 100.121 1.112 30 40 ADEB C#CC1C[C@@H]2CC[C@H](C1)O2 237998955 VZUPYRQNNYWQIA-CBLAIPOGSA-N 136.194 1.577 30 40 ADEB C#Cc1cc(C=O)c(OC)cc1N 1776011118 MGGZRPHOSBAUMY-UHFFFAOYSA-N 175.187 1.071 30 40 ADEB N#CCC(=O)Nc1ccccc1O 64809 VPYDYCHWWHBLLR-UHFFFAOYSA-N 176.175 1.244 30 40 ADEB O/N=C\c1cc(Cl)ccc1O 11957436 FXAILOLNECSGMI-WTKPLQERSA-N 171.583 1.854 30 40 ADEB c1cc2c(cc1[C@H]1CO1)OCCO2 19730675 VSBVEESOMHPIFZ-SNVBAGLBSA-N 178.187 1.529 30 40 ADEB in-vitro CC(C)CN(CC(C)C)C[C@@H]1CO1 42034015 GNAONKWQLHCEPS-LLVKDONJSA-N 185.311 1.999 30 40 ADEB Cc1cc([N+](=O)[O-])cc(C#N)c1O 95630413 ZPMFTMZMNKPPDN-UHFFFAOYSA-N 178.147 1.481 30 40 ADEB Cc1ccc(F)cc1C#C[C@H](C)O 95632402 OQESJMNJUFOMNW-VIFPVBQESA-N 178.206 1.866 30 40 ADEB C=C1N(C=O)C(C)(C)N([O])C1(C)C 100411185 ONQMWCSGKTZFEY-UHFFFAOYSA-N 183.231 1.134 30 40 ADEB Cc1nc2c(O)cccn2c1C#N 219020767 CYHGXLXVUVHZTN-UHFFFAOYSA-N 173.175 1.220 30 40 ADEB Cc1csc(C(=O)CC#N)n1 306515741 WSKUNPGCBLXSLC-UHFFFAOYSA-N 166.205 1.548 30 40 ADEB CC#CCOc1nnc(C)s1 585652711 SVTBNRWZHAFZFR-UHFFFAOYSA-N 168.221 1.249 30 40 ADEB CNC(=O)O/N=C(/C)SC 3977733 UHXUZOCRWCRNSJ-DAXSKMNVSA-N 162.214 1.039 30 40 ADEB in-vitro C=CCNc1ccc(C#N)cn1 19473320 PKUUCDFHGNZHTF-UHFFFAOYSA-N 159.192 1.551 30 40 ADEB CCC(CC)C(=O)CC#N 20385304 GZELVNOQXIVSJK-UHFFFAOYSA-N 139.198 1.905 30 40 ADEB in-vitro C[C@H](S)CCC(=O)O 34500652 NEAFWRKPYYJETG-BYPYZUCNSA-N 134.200 1.170 30 40 ADEB in-vitro Cc1ccccc1C#CCO 37470427 XLUBFUZUMYWJSH-UHFFFAOYSA-N 146.189 1.339 30 40 ADEB CC(C)(C)OC(=O)C1(C#N)CC1 95635078 MKWBPXNKDXMTRP-UHFFFAOYSA-N 167.208 1.632 30 40 ADEB Cc1cc(OCC#N)ccc1NC=O 217371513 UZXWXYSTYNAGCH-UHFFFAOYSA-N 190.202 1.466 30 40 ADEB O=C(NO)C12CC(C(F)(F)F)(C1)C2 306264222 OJVOMYMDRLWJRW-UHFFFAOYSA-N 195.140 1.224 30 40 ADEB N#CC[C@@H](O)c1ccco1 34770912 UWLMUONZVXBOEP-ZCFIWIBFSA-N 137.138 1.227 30 40 ADEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=N/O 100015326 YRNPDSREMSMKIY-FNFMJXOTSA-N 181.235 1.842 30 40 ADEB C=CCOc1nccn2nccc12 585651547 FGABQDGCLCZTPB-UHFFFAOYSA-N 175.191 1.294 30 40 ADEB CC#CCn1cc(C)cn1 1775967269 WRLMYNOAWDIOPV-UHFFFAOYSA-N 134.182 1.215 30 40 ADEB N#Cc1nc(-c2ccccc2)cnc1N 113301 RQDOXXBRLVPOOD-UHFFFAOYSA-N 196.213 1.597 30 40 ADEB in-vitro Cc1cc(/N=C/N(C)C)no1 4300291 VTHSLCDEONMVBI-VMPITWQZSA-N 153.185 1.204 30 40 ADEB C=CCOC(=O)[C@@H]1CC[C@@H]2O[C@@H]2C1 4782988 WRGWYAZIVRHPFP-HRDYMLBCSA-N 182.219 1.283 30 40 ADEB CO[C@]1(C=O)C=Nc2ccccc21 26893330 JHXXXHWAEIUMTJ-JTQLQIEISA-N 175.187 1.443 30 40 ADEB CC(C)[C@H](S)C(=O)O 34120082 MTMDLUFMACHNQR-BYPYZUCNSA-N 134.200 1.025 30 40 ADEB in-vitro N#Cc1ccc2oc(S)nc2c1 38973413 WFWNMCPXXCRAMH-UHFFFAOYSA-N 176.200 1.988 30 40 ADEB N#Cc1cnc2c(c1)C(=O)CCC2 72207319 PBBXKVVQXIIKPO-UHFFFAOYSA-N 172.187 1.472 30 40 ADEB C#CCOc1cccc(C(=O)OC)c1 85398490 JSQOPGIVPLJDRT-UHFFFAOYSA-N 190.198 1.485 30 40 ADEB CC[C@H](C)[C@]1(C)O[C@]1(C)C(=O)OC 85658110 BSOAETQABZVESV-UJNFCWOMSA-N 186.251 1.753 30 40 ADEB C=C1[C@H](O)C[C@@H]2C[C@@H]1C2(C)C 100019051 LCYXQUJDODZYIJ-XHNCKOQMSA-N 152.237 1.970 30 40 ADEB in-man Cc1ccc(C(=O)CC=O)s1 101835862 SCIHNPVKQHHZGL-UHFFFAOYSA-N 168.217 1.828 30 40 ADEB C[N+](C)(C)c1ccc(/C=N/O)cc1 104165745 PBEPDEDHXJMOBT-DHZHZOJOSA-O 179.243 1.691 30 40 ADEB Cc1cc(C#C[Si](C)(C)C)n(C)n1 216571940 HIEKLBILRMMEFH-UHFFFAOYSA-N 192.338 1.957 30 40 ADEB COCCOCC1(C#N)CC(C)C1 218747197 PZXUQOIPLSXWJE-UHFFFAOYSA-N 183.251 1.589 30 40 ADEB C#CCCC(=O)N[C@H]1CSC1(C)C 306663865 RHAVCZXFHGWXCX-QMMMGPOBSA-N 197.303 1.410 30 40 ADEB CCC[C@@H]1NC(=N)NC(C)=C1C(C)=O 408731034 KBVWNFSYRRDEQH-QMMMGPOBSA-N 195.266 1.146 30 40 ADEB C=C1CCCN(c2nccnc2C)C1 575607239 XEMSEDVLBJPZMD-UHFFFAOYSA-N 189.262 1.941 30 40 ADEB C=C(Cl)CN(CC)CCO 1695248 YSQYDHTYLOSHTF-UHFFFAOYSA-N 163.648 1.053 30 40 ADEB N#CC(C#N)=Nc1ccccc1 4265762 KAVGWBDYNOLGTJ-UHFFFAOYSA-N 155.160 1.806 30 40 ADEB O=C(/C=N\O)c1ccccc1[N+](=O)[O-] 4974811 TZHGAMLYEAQWJC-UITAMQMPSA-N 194.146 1.238 30 40 ADEB CCC[C@H]1NC(=O)NC(C)=C1C(C)=O 6138933 NUKUDCOUIBVEFB-MRVPVSSYSA-N 196.250 1.331 30 40 ADEB N#C[C@]12CCCC[C@H]1CNC2 409423134 OYQGTNGDZMQNDU-IUCAKERBSA-N 150.225 1.290 30 40 ADEB C=C(C)/[N+]([O-])=N/C 1603968 NVNHMFPQJGRVCX-WAYWQWQTSA-N 100.121 1.112 30 40 ADEB Cc1nc2c(nc1C)C(=O)C=CC2=O 1668074 HCYDPFOIMPYWPT-UHFFFAOYSA-N 188.186 1.029 30 40 ADEB CC1(C)[C@@H](CC#N)[C@H]1C#N 4480455 QLNSVLDXUKIGLW-NKWVEPMBSA-N 134.182 1.696 30 40 ADEB CC[C@@H]1C[C@H](CC(=O)NO)C1(C)C 5260003 GNHSELADFGFDLB-HTQZYQBOSA-N 185.267 1.954 30 40 ADEB C#CCN[C@H](C)[C@H](O)c1ccccc1 19874302 KMOIUKZBKVNBOP-PWSUYJOCSA-N 189.258 1.331 30 40 ADEB CCOc1ccc([C@H](N)C#N)cc1 20175046 RFVZHVXENMJQAU-SNVBAGLBSA-N 176.219 1.609 30 40 ADEB CN1Cc2ccccc2C[C@H]1C=O 34770544 BRCUEXYZORHKQP-NSHDSACASA-N 175.231 1.242 30 40 ADEB O=CC1Cc2ccccc2C1 36404077 KPTYDOSQASSERS-UHFFFAOYSA-N 146.189 1.600 30 40 ADEB in-vitro N#Cc1ccc(CCCC(=O)O)cc1 38892004 WNDUDOVOFJAZMX-UHFFFAOYSA-N 189.214 1.966 30 40 ADEB COC(=O)c1cccc(C#N)c1C 39414077 FHBWZNLFBLOUKX-UHFFFAOYSA-N 175.187 1.653 30 40 ADEB CC[C@@H](C)C/C(N)=N\O 50424442 YSMYOPBWVYWHMP-RXMQYKEDSA-N 130.191 1.169 30 40 ADEB Cc1ccc(F)cc1C=NO 257352458 LLFXCAZWWMXKQU-UHFFFAOYSA-N 153.156 1.942 30 40 ADEB O=C[C@H]1CC[C@@H](C(F)(F)F)OC1 261507479 IZCJSCHDVLXLFO-RITPCOANSA-N 182.141 1.543 30 40 ADEB Cc1ccsc1[C@H]1CNC[C@@H]1C#N 409422619 ISJXKXVBTNBAMG-IUCAKERBSA-N 192.287 1.883 30 40 ADEB N#Cc1cc(C#N)cc([N+](=O)[O-])c1 1510059 YFNQLBUHVOIDIP-UHFFFAOYSA-N 173.131 1.338 30 40 ADEB C=CCNc1nc(Cl)ncc1F 2028709 MMRXDSIENIYMFS-UHFFFAOYSA-N 187.605 1.867 30 40 ADEB O=CCOc1ccc(F)cc1 11569702 ATJFHEFBESTYKU-UHFFFAOYSA-N 154.140 1.403 30 40 ADEB C#CCNC(=O)CCc1ccccc1 33914615 WHEKWJKTFWZERO-UHFFFAOYSA-N 187.242 1.369 30 40 ADEB CC[C@H](C#N)C(=O)c1ccncc1 36915893 YTDHPUWHBPPIML-MRVPVSSYSA-N 174.203 1.814 30 40 ADEB C/C(CC/C(C)=N\O)=N/O 100133227 ARJRNJXEXXHYDU-SFECMWDFSA-N 144.174 1.467 30 40 ADEB in-vitro O=CCCCCCCC=O 1845881 OADYBSJSJUFUBR-UHFFFAOYSA-N 142.198 1.725 30 40 ADEB in-vitro Cc1ccc(C/N=C2/CCCN2)n1C 2659772 MZZLBICDNDBLQQ-UHFFFAOYSA-N 191.278 1.615 30 40 ADEB N#CNc1ccc(F)c(C#N)c1 52833020 AKBJNKHNHVQFJV-UHFFFAOYSA-N 161.139 1.590 30 40 ADEB CCCCn1cc(C#CC(=O)O)cn1 72209893 BASHNVQUNCDTRT-UHFFFAOYSA-N 192.218 1.119 30 40 ADEB CCOC(=O)/N=C(\C)OCC 72221076 KYCDKCMASTUOPK-SOFGYWHQSA-N 159.185 1.598 30 40 ADEB C#Cc1ncc(C(F)(F)F)cn1 95761584 LBDOHRMJFMIBBD-UHFFFAOYSA-N 172.109 1.477 30 40 ADEB C#Cc1cnn(CC(F)(F)F)c1 216425825 GNORMRGEMSZEBK-UHFFFAOYSA-N 174.125 1.427 30 40 ADEB ON=Cc1cnc(C2CC2)s1 1857794245 KHRGVNOYMCPQMU-UHFFFAOYSA-N 168.221 1.829 30 40 ADEB N#CCc1nnc(C(F)(F)F)o1 8731345 XQPUOJYUCGMQLH-UHFFFAOYSA-N 177.085 1.154 30 40 ADEB CN(C)CCOc1ccccc1C#N 11863532 DFZYVQTZWFEMTN-UHFFFAOYSA-N 190.246 1.499 30 40 ADEB in-vitro CC(C)(O)C#Cc1cccc(F)c1 22203166 NHBWYQOXJJTXGF-UHFFFAOYSA-N 178.206 1.948 30 40 ADEB N#Cc1cc(C2CC2)[nH]n1 32005406 SWNIJVVPGNFUDE-UHFFFAOYSA-N 133.154 1.159 30 40 ADEB Cc1cc([N+](=O)[O-])ccc1CC#N 63046434 OUQQDRKIUQLOOI-UHFFFAOYSA-N 176.175 1.969 30 40 ADEB in-vitro C#CCNC(=O)NC1CCCCCC1 69431570 ZNTMYDUGIBVYOV-UHFFFAOYSA-N 194.278 1.642 30 40 ADEB in-vitro COC(=O)c1cc(C)c(C#N)c(C)c1 91297353 NBYYSQWCZUFTBE-UHFFFAOYSA-N 189.214 1.962 30 40 ADEB O=C1C=CC(Cl)=C/C1=C1/C=CNN1 100353396 BAWPNSUPRVQKKN-BQYQJAHWSA-N 194.621 1.124 30 40 ADEB O/N=C\C1=CC2C=C[C@@H]3C1[C@@H]3C=C2 104283309 SMEHXSHGJJOGAL-SFUJOCQYSA-N 173.215 1.991 30 40 ADEB O=C[C@@H]1CCCN1CC1CC1 217551645 KVCDDTKPDHOGQT-VIFPVBQESA-N 153.225 1.060 30 40 ADEB CN(C)/N=C/c1ccccc1O 1604461 FRBHOAJTMYUBGD-JXMROGBWSA-N 164.208 1.288 30 40 ADEB C=C(C)F 2003773 NGOCAPPEAVAHQM-UHFFFAOYSA-N 60.071 1.490 30 40 ADEB CC(=O)NC1(C#N)CCCCCC1 5480932 PPWMWCHEABYUSR-UHFFFAOYSA-N 180.251 1.739 30 40 ADEB C#CCNCCc1ccccc1 6854797 LDYSJQKNEXGCPH-UHFFFAOYSA-N 159.232 1.452 30 40 ADEB C=C(Cl)Cn1cc(C(=O)O)cn1 36777992 GGPBWAMBCWGKLF-UHFFFAOYSA-N 186.598 1.334 30 40 ADEB N#Cc1ccc(Cl)c(CO)c1 72188047 ULNIOULVUWBGEX-UHFFFAOYSA-N 167.595 1.704 30 40 ADEB COc1ccc(CC#N)cc1O 75545628 YAIONKMWQNEDJU-UHFFFAOYSA-N 163.176 1.467 30 40 ADEB in-vitro C=CCn1c(N)nc2ccccc21 233303 IHSYLRPDGCJGNV-UHFFFAOYSA-N 173.219 1.805 30 40 ADEB CCCCCCS(=O)(=O)CC#N 2168551 CGKSNJYMJMDPQT-UHFFFAOYSA-N 189.280 1.505 30 40 ADEB C(=N/C[C@@H]1CCCO1)\c1cccnc1 3173289 VXOSXMBPJMLJKX-ZWSXMNCCSA-N 190.246 1.680 30 40 ADEB O=CC(Cl)(Cl)Cl 3875479 HFFLGKNGCAIQMO-UHFFFAOYSA-N 147.388 1.556 30 40 ADEB in-vivo CN(C)/N=C\c1ccc(C(=O)O)cc1 5339664 IFFZFNUUKJLEST-XFFZJAGNSA-N 192.218 1.280 30 40 ADEB C/C(=N\c1ccc(Cl)nn1)N(C)C 15022336 NHXNBGBJOOYSEA-UXBLZVDNSA-N 198.657 1.742 30 40 ADEB C#CC(C)(C)N1C[C@@H](C)C(=O)C[C@H]1C 19798246 XJWSYBLWKPQVSC-NXEZZACHSA-N 193.290 1.698 30 40 ADEB COc1cccc([C@H](N)C#N)c1OC 20176866 LCROBSFYAXOVGX-MRVPVSSYSA-N 192.218 1.227 30 40 ADEB in-vitro CC(=O)CCCCC#N 39390863 BZEDOUOYONZTRD-UHFFFAOYSA-N 125.171 1.659 30 40 ADEB N#Cc1ccc2ocnc2c1 57218478 XQDAKZJVIKDSCF-UHFFFAOYSA-N 144.133 1.699 30 40 ADEB in-vitro CSc1cc(C)c(C#N)cn1 72223023 KYBZQACOGYKUDD-UHFFFAOYSA-N 164.233 1.984 30 40 ADEB OCC#CCOCc1ccccc1 83428730 QBAWLINTLWLGSZ-UHFFFAOYSA-N 176.215 1.199 30 40 ADEB C[C@@H](F)c1ncncc1C#N 95643282 FCDHRGKSQHCMCV-RXMQYKEDSA-N 151.144 1.379 30 40 ADEB CN1C[C@H](C=O)Cc2ccccc21 96510389 CQINHYGLDSYDHS-SECBINFHSA-N 175.231 1.494 30 40 ADEB Fc1cc(F)c2c(c1)[C@@H]1O[C@H]1C2 100235001 WFYUERDAIFRFAH-IUCAKERBSA-N 168.142 1.961 30 40 ADEB O=C[C@H]1CC12CCOCC2 107156554 VJZKNWVOWWVSRR-SSDOTTSWSA-N 140.182 1.002 30 40 ADEB CCn1nc(C)c(CC#N)c1F 238857016 XRVPEUZZVKGUAS-UHFFFAOYSA-N 167.187 1.417 30 40 ADEB N#Cc1ccc2c(c1)[C@@H](N)CCO2 16082994 CJCVXXBBYAULKR-VIFPVBQESA-N 174.203 1.341 30 40 ADEB C=CCn1c(=N)n(C)c2ccccc21 20146078 ZVLBYTKPRSLTAS-UHFFFAOYSA-N 187.246 1.645 30 40 ADEB CC(C)c1ccc(/C(N)=N/O)cc1 22144560 RBAATUXPVYZRRR-UHFFFAOYSA-N 178.235 1.905 30 40 ADEB N#Cc1ccc([C@H](N)C#N)cc1 22221324 LPNCFEYGENCIMT-SECBINFHSA-N 157.176 1.082 30 40 ADEB CCC[C@@]1(C)O[C@]1(C)C(=O)OC 85658058 XUTWPXHQGVHZON-RKDXNWHRSA-N 172.224 1.507 30 40 ADEB N#Cc1cnn2cccc2c1Cl 97446470 JEPKPYFBXZIGCN-UHFFFAOYSA-N 177.594 1.859 30 40 ADEB COC(=O)c1cc(C#N)cc(OC)c1 116901082 CDYSYPZQLLRURO-UHFFFAOYSA-N 191.186 1.353 30 40 ADEB N#CC1(C#N)C(C#N)(C#N)C12CCCC2 390967 RWEIIRLOUVGJMY-UHFFFAOYSA-N 196.213 1.628 30 40 ADEB COc1ccc(C#N)c(C#N)c1 578756 XERCEWVGKPPOMU-UHFFFAOYSA-N 158.160 1.439 30 40 ADEB CCOC(=O)CSCCC#N 1640798 HGDQWBAREHCJCE-UHFFFAOYSA-N 173.237 1.196 30 40 ADEB N#CCC[S@](=O)c1ccccc1 33975291 CQJURYFKBQFZIV-GFCCVEGCSA-N 179.244 1.708 30 40 ADEB C[C@@](N)(C#N)C1CCCCC1 37366994 SIJSEFVGBWJZDO-SECBINFHSA-N 152.241 1.808 30 40 ADEB in-vitro CC(C)SCC#N 37685622 SXTZELRBDHGZGR-UHFFFAOYSA-N 115.201 1.652 30 40 ADEB O=C(C1=CNCCS1)C(F)(F)F 39055222 LVNHUBABOQJXGF-UHFFFAOYSA-N 197.181 1.296 30 40 ADEB N#CCc1ccn(CC(F)F)n1 72209452 OBRSUNAPYZCXJT-UHFFFAOYSA-N 171.150 1.214 30 40 ADEB C#C[C@H](N)c1cccc(O)c1 85399462 CWYNKNHDGHWWOX-VIFPVBQESA-N 147.177 1.025 30 40 ADEB C1C[C@H]2C[C@H]1[C@@H]1O[C@@H]21 100060050 OHNNZOOGWXZCPZ-AXMZGBSTSA-N 110.156 1.184 30 40 ADEB in-vitro CN(C)C[C@@H]1CCC/C1=N/O 104289083 FVVHFWFLBFJLPR-RDONPILCSA-N 156.229 1.178 30 40 ADEB CCC(=O)C[n+]1c(C)cc(C)cc1C 1685109 AIHFOBKELYVVIF-UHFFFAOYSA-N 192.282 1.878 30 40 ADEB C[C@H]1CC(=O)C2=C(C1)NC(=O)CC2 5369665 PYXQOLMZNZRBHJ-ZCFIWIBFSA-N 179.219 1.150 30 40 ADEB C[S@](=O)c1ccc(C#N)cc1 38265648 ZKFYBOCMRDEHJS-LLVKDONJSA-N 165.217 1.296 30 40 ADEB N#CCCc1ccc(N)cc1 38809964 UNJNPBSWRQIBGH-UHFFFAOYSA-N 146.193 1.725 30 40 ADEB C[C@H]1CCc2nc(N)c(C#N)cc2C1 50871236 HWNZTODJRKBPAO-ZETCQYMHSA-N 187.246 1.660 30 40 ADEB O=C[C@@H]1CCN(c2cccnc2)C1 95098392 WPMXFFVYRSILAV-SECBINFHSA-N 176.219 1.107 30 40 ADEB CC[C@@H](C)n1c(C#N)cc(N)c1OC 225872925 CDMUICWBFBXCDK-SSDOTTSWSA-N 193.250 1.922 30 40 ADEB ON=C1CCCCC1=NO 254794200 CUNNCKOPAWXYDX-UHFFFAOYSA-N 142.158 1.221 30 40 ADEB C[C@H](C#N)CCCC#N 1683103 SBDSWNLTVOAIPQ-ZETCQYMHSA-N 122.171 1.840 30 40 ADEB C[C@](O)(C#C[C@](C)(O)C1CC1)C1CC1 1715176 SITNYJAYXKCBFH-RYUDHWBXSA-N 194.274 1.312 30 40 ADEB COc1c(O)ccc(C#N)c1[N+](=O)[O-] 3866592 HEMPYISMRTXHJH-UHFFFAOYSA-N 194.146 1.181 30 40 ADEB C=C(C)CSc1nnc(C)c(O)n1 18101841 XPAPYCOHOHDJPP-UHFFFAOYSA-N 197.263 1.554 30 40 ADEB CC(C)Oc1cccc(/C(N)=N/O)c1 19510596 FWYRRFGQTAFFOH-UHFFFAOYSA-N 194.234 1.568 30 40 ADEB Cc1c(N)cc(C#N)cc1F 22173106 NJSPFAQQHCOSIM-UHFFFAOYSA-N 150.156 1.588 30 40 ADEB COC(=O)c1ccc([C@@H]2CO2)cc1 34368233 KYGSYIMJMQBOIS-VIFPVBQESA-N 178.187 1.545 30 40 ADEB CC(C)[C@H](O)[C@H](C#N)CN1CCCC1 48252123 VGBBYVBQIPIRLF-MNOVXSKESA-N 196.294 1.239 30 40 ADEB CC(C)[C@@H]1CCCCN1C[C@@H]1CO1 96510184 SBHSAOHTBRBYPS-MNOVXSKESA-N 183.295 1.896 30 40 ADEB C[C@]12CC[C@H]3[C@]1(C)CO[C@]3(C#N)C2=O 100746580 UVYIEJBOTUVLOT-VFRUTBLMSA-N 191.230 1.284 30 40 ADEB CCN(CC)[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100965922 MZIMVNIJOHGTKW-XHTSPTIJSA-N 196.294 1.957 30 40 ADEB O=C1CCCCC/C1=C\O 104325220 NEKQNBBSVZDVFI-VOTSOKGWSA-N 140.182 1.962 30 40 ADEB CCC[C@H](N)B1OC(C)(C)C(C)(C)O1 196556821 XKWRBGBRCLABOY-QMMMGPOBSA-N 199.103 1.745 30 40 ADEB C=CCn1c(O)nnc1C1CC=CC1 585651305 MWFHTZRTDGTICW-UHFFFAOYSA-N 191.234 1.603 30 40 ADEB C=CCON(CC=C)C(=O)O 1716734 SCLSUCCAQDDFEG-UHFFFAOYSA-N 157.169 1.270 30 40 ADEB C[N+]1(C)C[C@@H]2CCCC[C@@H]1C2=O 1717424 GWJUMRWPHNKZPC-DTWKUNHWSA-N 168.260 1.204 30 40 ADEB O=NN1CCO/C1=N\C1CCCCC1 17127165 FIDZRSIGKNGNLA-KTKRTIGZSA-N 197.238 1.689 30 40 ADEB C#CC1(O)Cc2ccccc2C1 26522499 DFXFGYUTPIOKIM-UHFFFAOYSA-N 158.200 1.150 30 40 ADEB N#Cc1cc(C#N)c(Cl)nc1N 26894918 OKTHXARAGRKGBQ-UHFFFAOYSA-N 178.582 1.061 30 40 ADEB N#Cc1cn[nH]c1-c1ccccc1 31886298 CJYPDGRCXRPJLB-UHFFFAOYSA-N 169.187 1.948 30 40 ADEB C[C@@H](O)CC#Cc1cccnc1 34276573 UBUAOCPAKCPXGR-SECBINFHSA-N 161.204 1.204 30 40 ADEB in-vitro C=CC[C@@H](C)C(C)=O 37947232 JIQZYDBOQOYECI-ZCFIWIBFSA-N 112.172 1.788 30 40 ADEB in-vitro C=C[C@H](O)C(C)(C)C 39251181 CXZYULDCQRMQIQ-LURJTMIESA-N 114.188 1.579 30 40 ADEB in-vitro Cc1ccc(C#CCO)cc1Cl 95631611 FFKGIIUIZMXHJV-UHFFFAOYSA-N 180.634 1.992 30 40 ADEB N#CC1(C#N)[C@H]2CC[C@@H](C2)C1(C#N)C#N 100436484 NOCISPHYYOGDFS-IUCAKERBSA-N 196.213 1.483 30 40 ADEB C/C(=N\O)c1ccc(O)c(O)c1O 104039981 VLZKDVJRBGSERK-RUDMXATFSA-N 183.163 1.002 30 40 ADEB N#Cc1c(Cl)cccc1NN 104567682 NOHOKGIYQUWXJV-UHFFFAOYSA-N 167.599 1.497 30 40 ADEB ON=Cc1ccc(O)c(F)c1 257353083 PFVBAQCIHPFEBY-UHFFFAOYSA-N 155.128 1.339 30 40 ADEB O=C[C@@H]1CC[C@@H](C(F)(F)F)OC1 261507480 IZCJSCHDVLXLFO-WDSKDSINSA-N 182.141 1.543 30 40 ADEB C=CSCCOC[C@@H]1CO1 5377582 JSWFWCKIEWELNG-SSDOTTSWSA-N 160.238 1.279 30 40 ADEB N#CCCSc1nnc(N)s1 8652419 HLDNUXTVHFSSCK-UHFFFAOYSA-N 186.265 1.126 30 40 ADEB C=C(C)C#CCN(CC)CC 19798162 CKUVOEXGECEACZ-UHFFFAOYSA-N 151.253 1.908 30 40 ADEB CCCc1ccc(C#N)cn1 39051786 TYOXNPNZXKKQJV-UHFFFAOYSA-N 146.193 1.906 30 40 ADEB CCc1cc(C#N)c2n1CCC2 39081421 VJYRVSJYKIQARF-UHFFFAOYSA-N 160.220 1.868 30 40 ADEB CCc1ccccc1C#CC(=O)O 95632134 BFUXILFAKVWLLY-UHFFFAOYSA-N 174.199 1.685 30 40 ADEB COC(=O)CC[C@@H]1CCCC/C1=N\O 100282599 ARSAFDDXCNXRDN-QMIUEANQSA-N 199.250 1.960 30 40 ADEB CCCCc1nc(N)nc(C)c1C#N 223696619 LIYYJCILXDOBLI-UHFFFAOYSA-N 190.250 1.582 30 40 ADEB Cc1ccc([C@@H]2CNC[C@H]2C#N)o1 238522725 PPIOBZZYESYKSB-RKDXNWHRSA-N 176.219 1.415 30 40 ADEB Cc1ccsc1C=NO 242750754 ZZGCONMEXMLKLV-UHFFFAOYSA-N 141.195 1.865 30 40 ADEB C#CC1=CC(=NO)CCC1 1857793173 ATEYTJIOVWQNSV-UHFFFAOYSA-N 135.166 1.560 30 40 ADEB N#Cc1cc2cccc3c2n(c1=O)CC3 1741150 UNYZUOIXKHVRQP-UHFFFAOYSA-N 196.209 1.429 30 40 ADEB FC(F)=C(F)C[C@@H]1CO1 2379396 KDYHEWWVSSJQHV-GSVOUGTGSA-N 138.088 1.853 30 40 ADEB CS/C(N)=N\N=C\c1ccccn1 11536287 SWITXCMSZHIOID-IZZDOVSWSA-N 194.263 1.093 30 40 ADEB C=CCSc1nc(N)cc(O)n1 18067710 NWUWAZUYYDWUPO-UHFFFAOYSA-N 183.236 1.043 30 40 ADEB C1CCC(OC[C@H]2CO2)C1 21948470 MWEMVOWDVQAKHC-QMMMGPOBSA-N 142.198 1.344 30 40 ADEB C#Cc1ccc(C=O)s1 39049206 AOLOQUDYRSUFBE-UHFFFAOYSA-N 136.175 1.542 30 40 ADEB N#CCc1cccc(CO)c1 39061656 AIIGUBDBBSHGPG-UHFFFAOYSA-N 147.177 1.245 30 40 ADEB C[C@H]1CCO[C@@H](C=O)C1 60035688 SMACBAXERQSHKA-NKWVEPMBSA-N 128.171 1.000 30 40 ADEB N#Cc1ccc(OCCO)cc1F 82644271 YDTVKCOARXOARR-UHFFFAOYSA-N 181.166 1.068 30 40 ADEB COc1ccc(/N=C\N(C)C)cc1 104077198 KEHWKNJZSFYKEM-FLIBITNWSA-N 178.235 1.917 30 40 ADEB CC(=O)N1CCCC[C@@H]1C/C(C)=N\O 104134279 ADADHCTWSHXGOP-UBYNWHESSA-N 198.266 1.628 30 40 ADEB CC(C)(C#N)c1c[nH]cn1 104626856 ABQAPKYDDFHBEG-UHFFFAOYSA-N 135.170 1.211 30 40 ADEB O=C1Oc2ccccc2[C@@H]2O[C@@H]12 104946600 YGDJSRSAEUNWRE-JGVFFNPUSA-N 162.144 1.046 30 40 ADEB C=CCn1c(CC)ccc1CO 226022306 VVKIARXPBUWYNN-UHFFFAOYSA-N 165.236 1.729 30 40 ADEB N#Cc1cc(CN)c(F)cc1F 257945419 DSAVMJJDLQNEBW-UHFFFAOYSA-N 168.146 1.295 30 40 ADEB C=CCCC[C@H](O)C[C@@H](C)O 5371359 BCYQTARIMBPDNP-BDAKNGLRSA-N 158.241 1.475 30 40 ADEB N#CCC(=O)Nc1ccc(Cl)cn1 16742029 BEDCRQBKUTUWRG-UHFFFAOYSA-N 195.609 1.587 30 40 ADEB N#CCOc1cccc2c1OCCO2 35973451 ZXLFABSQZBRZBX-UHFFFAOYSA-N 191.186 1.360 30 40 ADEB C=C(C)CN1CCC(CC(N)=O)CC1 65575449 ZQXLCKJXVRRXOJ-UHFFFAOYSA-N 196.294 1.150 30 40 ADEB N#Cc1cccc(OCCF)c1 72226523 XUINUAYPFZENKD-UHFFFAOYSA-N 165.167 1.907 30 40 ADEB C#Cc1cnc(Cl)cn1 72265847 DMJYCNHBBHKMPC-UHFFFAOYSA-N 138.557 1.111 30 40 ADEB C#Cc1cnn(C(C)C)c1 72339679 CCQVOMOPERINAW-UHFFFAOYSA-N 134.182 1.445 30 40 ADEB in-vitro CN(C)CC#Cc1ccc(F)c(F)c1 95631857 BTHVZOXLUYGVKH-UHFFFAOYSA-N 195.212 1.878 30 40 ADEB CCCCCCCNCCO 100579626 YNDLAUMXTUJLLY-UHFFFAOYSA-N 159.273 1.539 30 40 ADEB CC(C)[C@H]1CCC(=O)[C@H](C=O)C1 107639858 PBNFUGJUHRDCLM-IUCAKERBSA-N 168.236 1.827 30 40 ADEB CC(C)=N[C@@H](C(=O)O)C(C)(C)S 1581018 RPUPNTJMAMYZOB-LURJTMIESA-N 189.280 1.629 30 40 ADEB in-vitro C/N=C(/NC)c1ccc([N+](=O)[O-])cc1 4014018 PMTHDJIMSQLFBM-UHFFFAOYSA-N 193.206 1.191 30 40 ADEB C[C@]12CCC(=O)C(O)=C1CCC2=O 5884805 FTGPWWMNIMWCRA-JTQLQIEISA-N 180.203 1.531 30 40 ADEB C=CCc1ccc(C(N)=O)cc1 34077921 CZQKVJRBIQSDMF-UHFFFAOYSA-N 161.204 1.514 30 40 ADEB COC(=O)[C@H]1O[C@]1(C)CC(C)C 34408257 CHDPFSSLPNAEOS-VXNVDRBHSA-N 172.224 1.363 30 40 ADEB N#Cc1c(O)cccc1[N+](=O)[O-] 39238653 QFZZIZQQRXJMGN-UHFFFAOYSA-N 164.120 1.172 30 40 ADEB COc1cc(C)c(C#N)c(Cl)n1 71254833 RPWSVEJTDRHJLW-UHFFFAOYSA-N 182.610 1.924 30 40 ADEB CC1(C)[C@H](C(=O)O)CC[C@@]1(C)C=O 72207020 JNULWAKHWPQJGC-XVKPBYJWSA-N 184.235 1.712 30 40 ADEB C#Cc1ccn(C2CCCC2)n1 72339520 WDVCCLUDDUVPGF-UHFFFAOYSA-N 160.220 1.980 30 40 ADEB CCOC(=O)C(=O)CCCCCC#N 85650746 VXGHEWJJXAKEGQ-UHFFFAOYSA-N 197.234 1.593 30 40 ADEB C#Cc1ccc(OC)cc1CO 98177850 FZJLXTSBINZMSK-UHFFFAOYSA-N 162.188 1.169 30 40 ADEB C=CCCC(=O)C(C)(C)C=O 199742497 KJUJAMJBZLHZTP-UHFFFAOYSA-N 154.209 1.747 30 40 ADEB C#CCOc1ccc(OC)cc1C#N 225287950 PTBWKDUSBLWIBF-UHFFFAOYSA-N 187.198 1.579 30 40 ADEB C=CCn1c(C#N)cc(N)c1N(C)C 225863452 QZJWNMCEAZFELC-UHFFFAOYSA-N 190.250 1.194 30 40 ADEB Cc1cc(F)c(C#N)c([N+](=O)[O-])c1 306943214 VBZBZXWFJIYNAK-UHFFFAOYSA-N 180.138 1.914 30 40 ADEB N#Cc1ccc(OC[C@H]2CCO2)nc1 1889065401 NPVSTEZWYFECAB-SECBINFHSA-N 190.202 1.121 30 40 ADEB C=CC[n+]1ccnc2ccccc21 1663934 XLWUVFJGDAHXSY-UHFFFAOYSA-N 171.223 1.708 30 40 ADEB CC(C)(O)CCS 4773015 CUGJLGLVJWHPDU-UHFFFAOYSA-N 120.217 1.077 30 40 ADEB Cc1ccc(C(=O)/C=C\C(=O)O)cc1 33285218 VNJMEFZKYZHWEO-SREVYHEPSA-N 190.198 1.819 30 40 ADEB N#Cc1ccc2c(c1)C(=O)CCO2 34475806 FVBMSIFHHAWXLT-UHFFFAOYSA-N 173.171 1.523 30 40 ADEB C=CCCCOC[C@H]1CCNC1 42771745 UUNYAKMMMLJIRF-JTQLQIEISA-N 169.268 1.579 30 40 ADEB C=C[C@H](N)Cc1ccccc1 44138922 VMJWVSPIJCGVHQ-JTQLQIEISA-N 147.221 1.742 30 40 ADEB CSc1ccc(/C=N/O)c(C)n1 72224062 RTZFDADWNOTXHI-WEVVVXLNSA-N 182.248 1.920 30 40 ADEB C[C@@]1(NO)CCCCC1=NO 254512399 MJENAPUQGSSKTH-SSDOTTSWSA-N 158.201 1.128 30 40 ADEB C=CCCc1cc(O)nc(O)n1 409430143 LMXWHFFQHDZYEG-UHFFFAOYSA-N 166.180 1.006 30 40 ADEB C=C[C@H](O)C[N+]1(C)CCCCC1 1672636 FZTSMRMIADYBDR-JTQLQIEISA-N 170.276 1.164 30 40 ADEB C=CCNc1ncnc(Cl)c1N 1702638 FTBSVFRUGUXZEW-UHFFFAOYSA-N 184.630 1.310 30 40 ADEB COc1ccc2c(c1)C[C@@H]2C#N 3848157 NWWZPEXREHUVKB-MRVPVSSYSA-N 159.188 1.858 30 40 ADEB O=C1c2ccccc2CC[C@@]12CO2 4277587 CHGPYGOJOAHIJX-LLVKDONJSA-N 174.199 1.585 30 40 ADEB CCCOc1ccc(/C(N)=N/O)cc1 4287395 OOCDAYWHISVQPO-UHFFFAOYSA-N 194.234 1.570 30 40 ADEB in-vitro N#Cc1ccc(CN)c(Cl)c1 5567694 SZCSAPNAYCKVPE-UHFFFAOYSA-N 166.611 1.670 30 40 ADEB in-vitro Cc1nc(C#N)c2ccccn12 20222698 OITQFZCEFZAPCX-UHFFFAOYSA-N 157.176 1.514 30 40 ADEB N#CC[C@H](O)c1ccco1 38809888 UWLMUONZVXBOEP-LURJTMIESA-N 137.138 1.227 30 40 ADEB O=C[C@@H]1CCCC[C@H]1F 77993732 BSQTUOCPEPTVSQ-NKWVEPMBSA-N 130.162 1.714 30 40 ADEB CCC1(C=O)CCOCC1 84426291 ABIWAUWUZJZSMH-UHFFFAOYSA-N 142.198 1.392 30 40 ADEB C#C[C@@H](N)c1ccc(O)cc1 85399460 MFTZYZJEEWDVFC-SECBINFHSA-N 147.177 1.025 30 40 ADEB C#CCNC(=O)[C@H]1C[C@H]1c1ccccc1 95096773 PUONBDZZXDUAKI-RYUDHWBXSA-N 199.253 1.540 30 40 ADEB COc1ccc2c(c1)[C@H]1O[C@@H]1C2 100118322 RUOTYLTXYNBQNV-NXEZZACHSA-N 162.188 1.691 30 40 ADEB C#C[C@H](O)c1ccc2cn[nH]c2c1 114761499 FUUHSOAOJXKXRJ-JTQLQIEISA-N 172.187 1.230 30 40 ADEB N#C[C@H]1CNC[C@H]1c1cccs1 259747886 STMKXATTZSMSRH-JGVFFNPUSA-N 178.260 1.575 30 40 ADEB Cc1ccc(C#CC(=O)O)cc1 1574950 DVXIRBTZXZKOPP-UHFFFAOYSA-N 160.172 1.431 30 40 ADEB C=CCCCC[C@H](O)CN 26895016 XDPQPQVBIWIHCV-QMMMGPOBSA-N 143.230 1.052 30 40 ADEB C=C[C@@](C)(O)CNCc1ccccc1 26897910 RSULUGSUEKOWOT-GFCCVEGCSA-N 191.274 1.713 30 40 ADEB CCO/C=C(\C)C(C)=O 34161678 XNBNIIPYZIRDQF-AATRIKPKSA-N 128.171 1.516 30 40 ADEB Cc1cccc(/C=N/N)c1 98175239 UKXQOZSVBSIASA-UXBLZVDNSA-N 134.182 1.288 30 40 ADEB CC(C)[C@@H](C#N)CC=O 98175443 DXLNPIGCIOXVPB-SSDOTTSWSA-N 125.171 1.371 30 40 ADEB C/C(Cc1cccc(O)c1)=N\O 100090866 RYSOAFADKJJHKF-JXMROGBWSA-N 165.192 1.785 30 40 ADEB COc1ccc(C#CCCO)cc1 5675731 ZFDUNOCDOYMUOM-UHFFFAOYSA-N 176.215 1.429 30 40 ADEB C[C@@H](OC1CCC1)[C@H]1CO1 20974663 QYRSUYGDTGXGDD-HTRCEHHLSA-N 142.198 1.343 30 40 ADEB CCNC1=CC(=O)C[C@@H](C)C1 22127097 SBTDSEIWPKFIFO-ZETCQYMHSA-N 153.225 1.479 30 40 ADEB C[C@H]1CCC[C@@H](C)N1C[C@@H]1CO1 22165066 VQLPBHCJVHJGCQ-KXUCPTDWSA-N 169.268 1.648 30 40 ADEB C#CCCC(C)(C)C(=O)O 34408053 SBROPWZUBQDYTJ-UHFFFAOYSA-N 140.182 1.511 30 40 ADEB C#CC[C@H](O)C(C)(C)C 36447763 LXTKFMYMEUWRJA-ZETCQYMHSA-N 126.199 1.417 30 40 ADEB in-vitro C=C(C)[C@@H]1CCCN1 72207955 SIZPICBNRSSAPD-ZETCQYMHSA-N 111.188 1.315 30 40 ADEB CCn1ncc(/C(C)=N\O)c1C 100801403 YZFRGZKVYQWTDW-POHAHGRESA-N 167.212 1.410 30 40 ADEB ON=C1[C@@H]2C=CC=C[C@@H]1C=C2 100971956 KQSOUIFCSWJPCB-HTQZYQBOSA-N 147.177 1.745 30 40 ADEB OCC/N=C\c1cccs1 104181884 AOGCQBKKYRCRQY-VURMDHGXSA-N 155.222 1.159 30 40 ADEB N#CC12CCC(C(=O)O)(CC1)C2 139867984 QQKHEPKDPRLHBW-UHFFFAOYSA-N 165.192 1.545 30 40 ADEB ON=Cc1ccccc1F 252470071 YPVOCNRPBFPDLO-UHFFFAOYSA-N 139.129 1.634 30 40 ADEB COc1cc(C)c(C=NO)cc1OC 408549699 XIIARQSLYYEAEN-UHFFFAOYSA-N 195.218 1.820 30 40 ADEB COC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@H]2C#N 1857794619 FHCNTUMJRYXXPY-KATARQTJSA-N 193.246 1.735 30 40 ADEB N#C[C@H]1COc2ccccc21 24323071 XPTPWDPXDUXMLM-ZETCQYMHSA-N 145.161 1.686 30 40 ADEB C/C(=N\O)c1c(C)nn(C)c1C 39947476 ILRRUIZMBUAUSN-UXBLZVDNSA-N 167.212 1.235 30 40 ADEB C#CCOCC[C@@H]1CCCCN1 42771666 CEZFXERKSUPXTB-JTQLQIEISA-N 167.252 1.168 30 40 ADEB Cc1nc2ccccn2c1/C=N/O 73647990 PWNSSTJJKGZSPK-UXBLZVDNSA-N 175.191 1.451 30 40 ADEB N#Cc1c(F)ccc2ncoc12 97454974 CRPBNTKRHXXCFT-UHFFFAOYSA-N 162.123 1.839 30 40 ADEB CC(C)n1c(C#N)cc(N)c1N(C)C 225863319 WWPWXUCHYQTWOZ-UHFFFAOYSA-N 192.266 1.589 30 40 ADEB CCCCCOS(C)(=O)=O 1571165 GZQUFIUZBLOTMM-UHFFFAOYSA-N 166.242 1.153 30 40 ADEB COc1cc(C)cc(C#N)c1O 1686352 TXYWKRZGZRSQLC-UHFFFAOYSA-N 163.176 1.581 30 40 ADEB N#CCCC(=O)c1ccco1 2619065 LRONFAVNHGEYPX-UHFFFAOYSA-N 149.149 1.766 30 40 ADEB in-vitro C#CCNC(=O)Nc1ccc(C)cc1 5934136 OHSOAMYXSOABOR-UHFFFAOYSA-N 188.230 1.750 30 40 ADEB in-vitro CC[C@@](C)(O)C#Cc1ccc(C)nc1 13283736 QRTAWHGRLDNMMM-GFCCVEGCSA-N 189.258 1.903 30 40 ADEB Cc1ccc(COC[C@@H]2CO2)cc1 59469810 NOWQEHNASGYZPG-LLVKDONJSA-N 178.231 1.910 30 40 ADEB C#Cc1cncc(Cl)n1 72265848 ZEJMUDGIKILGGE-UHFFFAOYSA-N 138.557 1.111 30 40 ADEB N#Cc1ccc(Br)[nH]1 82046601 ICKKJIMPEICFGO-UHFFFAOYSA-N 170.997 1.649 30 40 ADEB Cc1cc(C#N)cc(Cl)n1 82841868 GAKJWOAMIXNCPN-UHFFFAOYSA-N 152.584 1.915 30 40 ADEB in-vitro CCOC(=O)[C@@H]1[C@H](C=O)C1(C)C 95348091 ZFZXRNVTYVRULM-BQBZGAKWSA-N 170.208 1.021 30 40 ADEB in-vitro N#C[C@H]1[C@@H]2C[C@@H]3C[C@H](C2)C(=O)[C@@H]1C3 100017940 CIDMJAUKOQQHLO-IGORNWKESA-N 175.231 1.761 30 40 ADEB N#CC[C@@H]1C[C@H]2C(=O)CCC[C@H]2O1 101739946 XQKDQTWAYXXRQE-KHQFGBGNSA-N 179.219 1.427 30 40 ADEB in-vitro C[C@@H](CC#N)N[C@H]1CSC1(C)C 306528669 BYLKLRUURJYRFT-YUMQZZPRSA-N 184.308 1.772 30 40 ADEB C=CCCC[C@H](O)C[C@H](C)O 5368234 BCYQTARIMBPDNP-IUCAKERBSA-N 158.241 1.475 30 40 ADEB C#CCON=C1CCCCC1 5479778 VYYHRKAYTBPEOC-UHFFFAOYSA-N 151.209 1.956 30 40 ADEB in-vitro CC[C@@]1(CCC#N)CCC(N)=CC1=O 5502326 LPKKKYNCSJCWFV-LLVKDONJSA-N 192.262 1.892 30 40 ADEB CN1/C(=N/N)c2cccc3cccc1c23 5636418 FXNWDTPZHOMTFB-WYMLVPIESA-N 197.241 1.910 30 40 ADEB C#CCNc1cccc(C(=O)O)c1 20285371 JFUGOMKGOJMXDK-UHFFFAOYSA-N 175.187 1.430 30 40 ADEB in-vitro CN(C)c1ccc(C#N)cc1N 22124354 SJYWINXSALIDBW-UHFFFAOYSA-N 161.208 1.206 30 40 ADEB C#CCOc1ccc(C)cc1C=O 22636729 XDITVDYIFICTMA-UHFFFAOYSA-N 174.199 1.820 30 40 ADEB Cn1nc(-c2ccccc2)nc1CC#N 75600553 AGRHTSRTEOISJU-UHFFFAOYSA-N 198.229 1.548 30 40 ADEB in-vitro SC[C@@H]1CCCCO1 82104423 ZCALACPAHIHFCZ-LURJTMIESA-N 132.228 1.485 30 40 ADEB O=C(O)/C=C\C(=O)c1cccc(F)c1 95727086 DAAOYINEOMUICE-PLNGDYQASA-N 194.161 1.649 30 40 ADEB CC#CCOc1ccc(C)nc1 150130254 AMURRZWUSFOKQG-UHFFFAOYSA-N 161.204 1.792 30 40 ADEB O/N=C1/C[C@@H]2CCC[C@](O)(C1)C2 217619936 XHGWVKYRKVCBDX-NSBSXWONSA-N 169.224 1.532 30 40 ADEB N#CCC(=O)CC(F)(F)F 219997287 LYAPWQWRCRFRGY-UHFFFAOYSA-N 151.087 1.422 30 40 ADEB Cc1ccc([C@@H]2CNC[C@H]2C#N)cc1 238522535 UVRDCACZTVKGTR-NEPJUHHUSA-N 186.258 1.822 30 40 ADEB N#CCNC(=O)CCc1ccccc1 5736446 YVSSMNHYISAVIW-UHFFFAOYSA-N 188.230 1.259 30 40 ADEB CC[C@H](S)[C@H](C)CO 14589118 HABNNYNSJFKZFE-RITPCOANSA-N 134.244 1.323 30 40 ADEB endogenous,in-man O=CCCc1cccnc1 19682806 MQGVOSGGRHAKOE-UHFFFAOYSA-N 135.166 1.213 30 40 ADEB C1CCC([C@@H]2CO2)CC1 31334756 NPRYHWFMGPYJIY-QMMMGPOBSA-N 126.199 1.966 30 40 ADEB in-vitro C=CCOC(C)=S 56958438 AKEMQRLRSUXFOZ-UHFFFAOYSA-N 116.185 1.536 30 40 ADEB O/N=C1\C[C@@H]2CC[C@@H]1C2 100455077 RPGSLIJSBHTVPW-XHAMEEGBSA-N 125.171 1.637 30 40 ADEB Cc1c(C#N)sc(N)c1C#N 335260 GCSCENSWKWQJQG-UHFFFAOYSA-N 163.205 1.382 30 40 ADEB C=CCSc1ncc(C=O)cn1 8730879 QRNYQEZALAJDIU-UHFFFAOYSA-N 180.232 1.567 30 40 ADEB CCNC1=CC(=O)CC(C)(C)C1 13286734 GQLGFPVDTXNPHC-UHFFFAOYSA-N 167.252 1.869 30 40 ADEB O=C(C1=COCC1)C(F)(F)Cl 32628531 KKMMAGGZZPRLGJ-UHFFFAOYSA-N 182.553 1.691 30 40 ADEB in-vitro N#Cc1c(O)cnc2ccccc12 95630941 HCVZROBIXCHBQQ-UHFFFAOYSA-N 170.171 1.812 30 40 ADEB in-vitro Cc1c(C#N)cccc1C(=O)O 96868746 QPEFUCOMFYTEKE-UHFFFAOYSA-N 161.160 1.565 30 40 ADEB in-vitro O/N=C\C(=N/O)c1ccccc1 100468002 MLXJSLOEWNSWKU-NULKZJHKSA-N 164.164 1.325 30 40 ADEB CC(C)Cn1cc(C=O)cc1C#N 223753354 ZNMBMMZLDZONEU-UHFFFAOYSA-N 176.219 1.828 30 40 ADEB C[Si](C)(C)C#Cc1ncc(N)cn1 1772715151 LAPUIXMAGGEIHN-UHFFFAOYSA-N 191.310 1.288 30 40 ADEB C=CCOc1ccc(C(N)=O)cc1 8041770 QKEBAUNJTGUPMI-UHFFFAOYSA-N 177.203 1.350 30 40 ADEB N#CCN/C=C\C(=O)c1ccccc1 15988062 DSKHJDCGQNRTTR-VURMDHGXSA-N 186.214 1.496 30 40 ADEB Cc1c(C#N)c(N)nc(S)c1C#N 16958817 OHZLZIABVLGKLS-UHFFFAOYSA-N 190.231 1.004 30 40 ADEB C=C1CC[C@H](C(=O)O)C1 59613936 KXWCTOFUEWEPHD-LURJTMIESA-N 126.155 1.427 30 40 ADEB Cc1ccccc1/C=N/OCC(=O)O 68892418 GXUISSHNHPAJLJ-IZZDOVSWSA-N 193.202 1.430 30 40 ADEB COc1cc(N)c(C#N)cc1[N+](=O)[O-] 72190461 LYDXIVHSGDCURB-UHFFFAOYSA-N 193.162 1.057 30 40 ADEB N#Cc1cc(F)c(O)c([N+](=O)[O-])c1 91297111 DHCNHIHWYZUWQE-UHFFFAOYSA-N 182.110 1.311 30 40 ADEB CCn1ccnc1CN[C@@H](C)CC#N 96013584 SQSCACRICFYEMD-VIFPVBQESA-N 192.266 1.295 30 40 ADEB C[C@@H]1C[C@H](S)[C@@H](C)O1 100776197 WBELUTNLJPCIHS-PBXRRBTRSA-N 132.228 1.482 30 40 ADEB endogenous,in-man COC(=O)[C@H]1CC2=CC(=O)CC[C@H]2C1 217914197 TTWSQOWCOCRNTP-IONNQARKSA-N 194.230 1.475 30 40 ADEB C=CCC(O)(CC=C)[C@H](N)C(C)C 173958 GFFSZZBAUXRZQZ-SNVBAGLBSA-N 183.295 1.853 30 40 ADEB in-vitro N#Cc1c(Cl)nsc1N 4106101 BOTARCWBHNBEFS-UHFFFAOYSA-N 159.601 1.250 30 40 ADEB C/C(=N/N1CCCCCC1)C(=O)O 5830922 STWAGJGSRIJLES-NTMALXAHSA-N 184.239 1.323 30 40 ADEB CC1=CC(=O)C[C@H]1C 6030651 XSOSLVVAKBKYRV-ZCFIWIBFSA-N 110.156 1.542 30 40 ADEB O=C1c2ccccc2OC[C@H]1/C=N/O 6576065 PPZNTUXBLVDDKW-IGCGCMMHSA-N 191.186 1.338 30 40 ADEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2[N+](=O)[O-] 100122984 SYWPFFHYANKVSU-BRDIYROLSA-N 197.234 1.657 30 40 ADEB C#Cc1cnn(CC2CC(C)C2)c1 685937813 SXVZCIROZISHSV-UHFFFAOYSA-N 174.247 1.911 30 40 ADEB CCC1=CCCC1=O 4273483 GKDBCXCOTZXACW-UHFFFAOYSA-N 110.156 1.686 30 40 ADEB Oc1ccc(/C=N/c2nnc[nH]2)cc1 5767124 JSJYZOCXMOOMAR-BJMVGYQFSA-N 188.190 1.261 30 40 ADEB CC[C@@H](CC#N)n1cccn1 12395775 CTTIUFBRNRTPSG-QMMMGPOBSA-N 149.197 1.748 30 40 ADEB CCCCC/C(=N/O)C(C)=O 16892262 CVRXVGUWTKLMFD-HJWRWDBZSA-N 157.213 1.986 30 40 ADEB C=C(Br)CN1CCCC1 20123727 MKXIEWUWYKGNNB-UHFFFAOYSA-N 190.084 1.991 30 40 ADEB CSc1nnc(C#N)c(Cl)n1 34068581 LVMICOSMCULPIX-UHFFFAOYSA-N 186.627 1.119 30 40 ADEB C#Cc1cccc(N[C@@H](C)C(=O)O)c1 43625897 SODBOQWNBGRMCW-QMMMGPOBSA-N 189.214 1.553 30 40 ADEB CC(C)(C)CC/C(N)=N\O 49254638 GXZSFMWEFRMRKR-UHFFFAOYSA-N 144.218 1.559 30 40 ADEB ClC1(Cl)C[C@@H]1COC[C@H]1CO1 86142 VSEHYLJQWWFICP-RITPCOANSA-N 197.061 1.596 30 40 ADEB N#CCc1cnc(Cl)s1 1387125 UPQIAUIQQFKKBX-UHFFFAOYSA-N 158.613 1.863 30 40 ADEB C=C(C)CN1C(=O)CSC1=O 2362009 SUOJKOUDXSPWGU-UHFFFAOYSA-N 171.221 1.258 30 40 ADEB N#CCCn1cc(Cl)cn1 2537005 DLPSTMNNCCEIGU-UHFFFAOYSA-N 155.588 1.450 30 40 ADEB C=CCN1CCCCC1 2555324 KYGMSGYKSGNPHM-UHFFFAOYSA-N 125.215 1.658 30 40 ADEB in-vitro O=CC(=O)C1=CC=CCC1=S 44563843 JFQZSBNOQWEQKA-UHFFFAOYSA-N 166.201 1.011 30 40 ADEB N#Cc1ccc(Cl)cc1C(=O)O 132950746 CCHLPFCLASKYKH-UHFFFAOYSA-N 181.578 1.910 30 40 ADEB C#CC(C)(C)NC(=O)c1cccnc1 141790 XTYJHTLICUFWPA-UHFFFAOYSA-N 188.230 1.223 30 40 ADEB N#CCC(=O)Nc1ccc(F)cc1F 167765 HRYUCAHUDHPLDZ-UHFFFAOYSA-N 196.156 1.817 30 40 ADEB CCOc1ccc(/C=N/O)cc1 11958547 RVWVABYZHRUUEC-JXMROGBWSA-N 165.192 1.893 30 40 ADEB in-vitro C=C/C=N\NC(=N)c1ccccc1 16102423 CDUPNYBGYVABKG-WQLSENKSSA-N 173.219 1.773 30 40 ADEB O=C(NO)c1ccccc1Cl 19431185 OHCJMDUSHFIIQM-UHFFFAOYSA-N 171.583 1.459 30 40 ADEB C[C@H]1CCC[C@H]1C=O 39243555 VPIXRTSTGGIYQW-BQBZGAKWSA-N 112.172 1.622 30 40 ADEB CCNc1ccc(N)cc1C#N 41020287 GXYBYJGOVIEPMU-UHFFFAOYSA-N 161.208 1.572 30 40 ADEB O=C(O)C#CCOc1ccccc1 70835723 DNPROWPENSPRLT-UHFFFAOYSA-N 176.171 1.153 30 40 ADEB CCc1nn([C@@H](C)CC)c(N)c1C#N 87503526 LKSNFZDLTKJFTE-ZETCQYMHSA-N 192.266 1.870 30 40 ADEB N#Cc1cc(F)c(F)nc1Cl 98179557 KMPFYIMYUVTMOK-UHFFFAOYSA-N 174.537 1.885 30 40 ADEB N#C[C@H]1NCCC[C@]12CCCCO2 98209992 BKSFTLDFJCSXLI-NXEZZACHSA-N 180.251 1.201 30 40 ADEB C=CCc1ccccc1OCC(=N)N 217368521 QHLCTFSJUVHXMZ-UHFFFAOYSA-N 190.246 1.730 30 40 ADEB N#CCc1cccc2[nH]nc(N)c12 575440837 KZVPEQKNJDTGQM-UHFFFAOYSA-N 172.191 1.211 30 40 ADEB C/N=N/Nc1ccc(C#N)cc1 5566451 MOOVONBFLRIJPF-UHFFFAOYSA-N 160.180 1.967 30 40 ADEB C=CC[C@H](C)C=O 14592827 RCQKLWAPRHHRNN-LURJTMIESA-N 98.145 1.398 30 40 ADEB endogenous,in-man N#Cc1ccc2[nH]nc(C=O)c2c1 14984572 DMKHJKMEUJBCED-UHFFFAOYSA-N 171.159 1.247 30 40 ADEB in-vitro C/C(=N/O)Nc1ccccc1 17991431 JEQIXVBTQHSFPR-UHFFFAOYSA-N 150.181 1.906 30 40 ADEB CC(C)N(C)c1ccc(C#N)cn1 19514314 IEQBHSLXHXODAQ-UHFFFAOYSA-N 175.235 1.798 30 40 ADEB O[C@H](CS)c1ccccc1 32625176 GADYZKYNBSDWMQ-MRVPVSSYSA-N 154.234 1.650 30 40 ADEB in-vitro C=C1N(CCC#N)C(=O)OC1(C)C 35326089 NTRAPRWNPNMFBY-UHFFFAOYSA-N 180.207 1.645 30 40 ADEB C#C[C@@H](N)c1ccc(F)cc1 39088361 WVPIGYWIRWLMMC-SECBINFHSA-N 149.168 1.459 30 40 ADEB in-vitro C=CC[C@H](N)C(C)(C)C 42395296 JZTYGEFGPDWVAC-ZETCQYMHSA-N 127.231 1.936 30 40 ADEB C=CCNc1ccc(N)cc1C#N 52923609 HAJVFRQCMMSYIM-UHFFFAOYSA-N 173.219 1.738 30 40 ADEB C#Cc1cnc(OC)c(C)c1 72265972 CFCJMAFXIGZJNP-UHFFFAOYSA-N 147.177 1.380 30 40 ADEB in-vitro CC(C)[C@@H]1C[C@@H](C=O)CCO1 75542707 KFXJMCXUMDOSFK-IUCAKERBSA-N 156.225 1.637 30 40 ADEB in-vitro C[C@]12CN[C@]3(C#N)C[C@H]1CC[C@@]23C 100175385 VTWMQWOGTQTYKI-RCWTZXSCSA-N 176.263 1.678 30 40 ADEB COc1ccc(C(=O)CC=O)cc1F 101837484 UQXRVWQUBAUAMA-UHFFFAOYSA-N 196.177 1.606 30 40 ADEB O=C[C@@H]1CCC(F)(F)C1 108280589 AHLQCSUZPCONHF-RXMQYKEDSA-N 134.125 1.621 30 40 ADEB in-vitro CC(C)=C/C(C)=N/NC(N)=S 138947353 KSBSSDJKRMIXES-RMKNXTFCSA-N 171.269 1.162 30 40 ADEB C=CCn1nc2ccc(N)cc2n1 218253388 DIYFDHGDXVNEGH-UHFFFAOYSA-N 174.207 1.200 30 40 ADEB Cc1nc(N)nc(C2CC2)c1C#N 223697355 QNYJLYIMHNTCEQ-UHFFFAOYSA-N 174.207 1.116 30 40 ADEB CCS(=O)(=O)C1(C#N)CCCC1 225629880 XUTLGXRGFFLESQ-UHFFFAOYSA-N 187.264 1.257 30 40 ADEB C#CCOC(=O)C[C@@H]1C=CCC1 2045453 GOBONLHPTMESBD-SECBINFHSA-N 164.204 1.519 30 40 ADEB C#C[C@](C)(O)[C@H]1C[C@@H]2C=C[C@H]1C2 2077753 FNQWHJAPJGOWMA-RCWTZXSCSA-N 162.232 1.583 30 40 ADEB CC[C@H](S)[C@@H](C)CO 14589116 HABNNYNSJFKZFE-WDSKDSINSA-N 134.244 1.323 30 40 ADEB endogenous,in-man C#CC/N=C/c1ccccc1 18061018 FEPOHBCBQQCLOF-PKNBQFBNSA-N 143.189 1.739 30 40 ADEB in-vitro C=C[C@@H]1CCC(=O)C1 39310583 JORKABJLEXAPFV-ZCFIWIBFSA-N 110.156 1.542 30 40 ADEB Cc1n[nH]c2c(C#N)cccc12 107118553 DLIAUGIKYWWOQV-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB C#Cc1cc2cccnc2n1C 238528153 VROLQSYHDDONBZ-UHFFFAOYSA-N 156.188 1.555 30 40 ADEB COc1ccc(/C=[N+](/C)[O-])cc1OC 2665334 NZLDIZKGUHGLSP-XFFZJAGNSA-N 195.218 1.263 30 40 ADEB C=CCSc1n[nH]c(/N=C(/C)O)n1 21356919 LNZYQJSAYZHPJN-UHFFFAOYSA-N 198.251 1.691 30 40 ADEB CN1Cc2ccccc2C[C@@H]1C=O 34770543 BRCUEXYZORHKQP-LLVKDONJSA-N 175.231 1.242 30 40 ADEB N#Cc1cccn2nccc12 72226096 YTCDTDXAPATTFP-UHFFFAOYSA-N 143.149 1.206 30 40 ADEB CCc1nc(C)c([C@H](C)C#N)[nH]1 79327543 AJHFBIPDUISYDU-ZCFIWIBFSA-N 163.224 1.908 30 40 ADEB Cc1ccc(O)cc1C#N 84426052 QJYPEKRACVFCFF-UHFFFAOYSA-N 133.150 1.572 30 40 ADEB N#CC1(C(=O)NCc2ccco2)CC1 87671538 TUURDLRNOCMMPR-UHFFFAOYSA-N 190.202 1.200 30 40 ADEB CC1(C)[C@@H]2CC[C@]1(C=O)C(=O)C2 100898060 DLKVHFJZTKTFRS-XCBNKYQSSA-N 166.220 1.581 30 40 ADEB in-vitro CN(C)/C=N\c1cccc2cn[nH]c12 104150613 KTFFVYPTFQHAAB-XFFZJAGNSA-N 188.234 1.784 30 40 ADEB CC(=O)C1(C=O)CCCCC1 2525547 LDJZPHIXJDWQBJ-UHFFFAOYSA-N 154.209 1.725 30 40 ADEB CNc1snc(C)c1C#N 4218718 GDPJRPDAKMCDSG-UHFFFAOYSA-N 153.210 1.365 30 40 ADEB in-vitro C#CCNC(=O)Nc1ccccc1F 12918654 HVUSDBVZTWWOSY-UHFFFAOYSA-N 192.193 1.580 30 40 ADEB in-vitro CC[C@@H]1C[C@@H](C#N)CCO1 69857762 WILBEQKCGGXSMW-JGVFFNPUSA-N 139.198 1.715 30 40 ADEB C=CCC[C@@H](N)C(C)C 70559723 GPMJCSSJMGQHPS-MRVPVSSYSA-N 127.231 1.936 30 40 ADEB C#CCOc1nn(C)c2ccccc12 225770429 WUQFFROLIYUWKW-UHFFFAOYSA-N 186.214 1.585 30 40 ADEB N#C[C@@H]1CNC[C@@H]1c1cccs1 259747891 STMKXATTZSMSRH-SFYZADRCSA-N 178.260 1.575 30 40 ADEB N#Cc1c(N)oc2c1CCCC2 35016 YOZTUVGTXWSPCM-UHFFFAOYSA-N 162.192 1.612 30 40 ADEB C=C(C)CN1CCCCCC1=O 492348 GKZZVSQOEDRSEQ-UHFFFAOYSA-N 167.252 1.965 30 40 ADEB CC(=O)OCC#Cc1ccccc1 1869929 COAMNQXIYTUGMM-UHFFFAOYSA-N 174.199 1.601 30 40 ADEB O=C[C@@H]1C[C@H]2C=C[C@@H]1C2 3860884 AJIBZRIAUXVGQJ-RNJXMRFFSA-N 122.167 1.398 30 40 ADEB CC(C)(NO)/C(=N\O)c1ccccc1 13139305 FLVMMVWWXZODIT-LUAWRHEFSA-N 194.234 1.622 30 40 ADEB CCCCN(CC)C[C@H]1CO1 19398031 HPDNXDRMXLUBAO-VIFPVBQESA-N 157.257 1.507 30 40 ADEB Cc1cnc2c(cnn2CCC#N)c1 35655624 JXCZAASFIFPDMO-UHFFFAOYSA-N 186.218 1.653 30 40 ADEB N#Cc1ncsc1Cl 39134448 DYCZOLKTTZYKLA-UHFFFAOYSA-N 144.586 1.668 30 40 ADEB in-vitro CC(C)CC(C#N)C#N 44250316 OZIRUVADHRKHPZ-UHFFFAOYSA-N 122.171 1.696 30 40 ADEB Cc1cccnc1C(=O)CC#N 44563825 WFPWYSFNRMIWAJ-UHFFFAOYSA-N 160.176 1.486 30 40 ADEB N#Cc1ccnc(OC(F)F)c1 47203195 FTAIBGRHEXLHRZ-UHFFFAOYSA-N 170.118 1.555 30 40 ADEB in-vitro CC[C@@H]1C[C@@H]1C=O 78326140 PQYXQQVRZALTGG-PHDIDXHHSA-N 98.145 1.231 30 40 ADEB N#CCc1cccc2ncoc12 89263567 MMPFKVGPJYMZTI-UHFFFAOYSA-N 158.160 1.894 30 40 ADEB COc1cccc2c1C[C@@H]1O[C@@H]21 100234997 YYJLYBMQMIJMDG-UWVGGRQHSA-N 162.188 1.691 30 40 ADEB N#Cc1c(O)c2sccc2[nH]c1=O 1025358 TZOFGUGBZVMWIR-UHFFFAOYSA-N 192.199 1.167 30 40 ADEB Cc1ccncc1/C=N/N(C)C 1656169 HRZCXBCPFSSAEA-YRNVUSSQSA-N 163.224 1.286 30 40 ADEB COc1cc(C#N)ccc1OCC#N 6181185 PVGPNRQRVMTJTF-UHFFFAOYSA-N 188.186 1.469 30 40 ADEB C1=C\C[C@H]2O[C@@H]2C[C@@H]2O[C@@H]2C/1 45071389 PNZQGPVRPNZJNS-MRQWJHBQSA-N 152.193 1.261 30 40 ADEB C=C1CC[C@@H]([C@H](O)C(=O)OC)C1(C)C 72207059 VUKAJRSLVXBFDX-IUCAKERBSA-N 198.262 1.513 30 40 ADEB CCc1cccc(O)c1C#N 79057837 VAVKEUOBAFHBCY-UHFFFAOYSA-N 147.177 1.826 30 40 ADEB in-vitro C#Cc1[nH]c(CCC)nc1C(C)=O 604941635 JUKOSLQFPGHLNU-UHFFFAOYSA-N 176.219 1.546 30 40 ADEB N#C[C@@H]1C[C@@]12COc1ccccc1C2=O 1391207 IVEMFZYSNHCBTF-QPUJVOFHSA-N 199.209 1.792 30 40 ADEB C=C(C)C(=O)OCCOCCCC 1667505 DJKKWVGWYCKUFC-UHFFFAOYSA-N 186.251 1.922 30 40 ADEB C=CCOC(=O)[C@@H]1CCC=CO1 2047942 DEQLACPQYHZVQQ-QMMMGPOBSA-N 168.192 1.408 30 40 ADEB CNC(=S)Nc1ccc(C#N)cc1 6274383 BDEJGTSDDCVGCP-UHFFFAOYSA-N 191.259 1.474 30 40 ADEB COc1cc(C#N)cc2c1OCO2 14489952 FZYBNFQFTQHSMA-UHFFFAOYSA-N 177.159 1.296 30 40 ADEB SC[C@H]1COC[C@H](CS)S1 17217324 QHRIBVBFVXWWIM-PHDIDXHHSA-N 196.362 1.347 30 40 ADEB CN(C)/C=C1\CC/C(=C\N(C)C)C1=O 30750762 NFSXDOZZHBTKDO-FIFLTTCUSA-N 194.278 1.240 30 40 ADEB C[C@H](C#N)CCC(=O)O 34016751 XRUKRHLZDVJJSX-YFKPBYRVSA-N 127.143 1.011 30 40 ADEB O=C[C@H]1CCc2cc(F)ccc2O1 38258514 OQJLGKBTBSSWAV-SECBINFHSA-N 180.178 1.718 30 40 ADEB in-vitro Cc1cc(/C=N/O)c[nH]c1=S 72222730 DINNQXDDLBSAPX-RUDMXATFSA-N 168.221 1.861 30 40 ADEB CSc1ccc(C#N)c(C)n1 72224065 WXLYNJDPBHYTRT-UHFFFAOYSA-N 164.233 1.984 30 40 ADEB COc1c(F)cccc1CCC=O 95699049 JACZRPUDNVXQLY-UHFFFAOYSA-N 182.194 1.966 30 40 ADEB C=C(C)CNC(=O)[C@H](N)CC(C)C 96523449 YZPCONHCUWWIRT-SECBINFHSA-N 184.283 1.052 30 40 ADEB N#Cc1cc(F)cc(F)c1O 16158096 QSUYDDDUPBMYHN-UHFFFAOYSA-N 155.103 1.542 30 40 ADEB in-vitro CC(C)(C)C(=O)N[C@](C)(C#N)C1CC1 32859909 VFYZCHGIASMKMY-LLVKDONJSA-N 194.278 1.841 30 40 ADEB N#C[C@@H]1CCCC(=O)C1 39310779 PVUOBVLYQILCTE-ZCFIWIBFSA-N 123.155 1.269 30 40 ADEB in-vitro N#Cc1n[nH]nc1-c1ccccc1F 75619139 ZCONVIFDAAMTFN-UHFFFAOYSA-N 188.165 1.482 30 40 ADEB C#C[C@H](N)c1ccc(OC)cc1 83825176 ZZXDLZUTHLWEPE-JTQLQIEISA-N 161.204 1.328 30 40 ADEB CCOC(=O)[C@H]1O[C@@]1(C)C(C)(C)C 84324414 ILXOSJGNGUMRTP-GMSGAONNSA-N 186.251 1.753 30 40 ADEB CCC(=O)[C@@H]1C(=O)C=C(CC)OC1=O 100133407 FQACUYHSGADIKX-SECBINFHSA-N 196.202 1.002 30 40 ADEB C=C1CCCN(Cc2cocn2)C1 307732270 LDMBHVUOGMCBBX-UHFFFAOYSA-N 178.235 1.827 30 40 ADEB C[N+]12CCCC[C@@H]1[C@H](C#N)CCC2 4083937 LPETYMAKMFRORA-VUDPYIQVSA-N 179.287 1.919 30 40 ADEB N#Cc1n[nH]nc1-c1cccs1 5263648 DOHBNOZATOTTPE-UHFFFAOYSA-N 176.204 1.405 30 40 ADEB C=CCSc1cc(N)cc(=O)[nH]1 5377489 ZAWXOYVLNHATRJ-UHFFFAOYSA-N 182.248 1.235 30 40 ADEB N#Cc1ccccc1SCC(=O)O 20075556 XJMOBJCTKKHPTE-UHFFFAOYSA-N 193.227 1.735 30 40 ADEB in-vitro C=CCn1cc(F)ccc1=O 71516331 MKEOJRMIBVBKHZ-UHFFFAOYSA-N 153.156 1.173 30 40 ADEB CNc1cc(C)c(C#N)cn1 72223050 RESNNTBWHVAUTH-UHFFFAOYSA-N 147.181 1.303 30 40 ADEB CCOC(=O)C(=O)/C=C(/C)OCC 104104261 JGZDFJZKXHTQDM-SREVYHEPSA-N 186.207 1.059 30 40 ADEB C=CC[C@@H]1CCNC1 134978550 HYYFEXHSYGQYTE-SSDOTTSWSA-N 111.188 1.172 30 40 ADEB N#Cc1cnc(Cl)c(O)c1 146703412 WLJRLKBACNKPHF-UHFFFAOYSA-N 154.556 1.312 30 40 ADEB C(=N\c1ncccn1)\c1ccco1 12410269 GLBBRJUROMYFLH-GHXNOFRVSA-N 173.175 1.820 30 40 ADEB N#C[C@@H](N)c1cccs1 19984872 NNJQHPAPVHHYEJ-RXMQYKEDSA-N 138.195 1.271 30 40 ADEB in-vitro O=C[C@@H]1CCc2ccccc21 24321275 CMKDJMDGRSJZIS-VIFPVBQESA-N 146.189 1.915 30 40 ADEB C#CCOCC[C@@H]1CCCNC1 42771659 ALAFTLGJBJIPOW-JTQLQIEISA-N 167.252 1.026 30 40 ADEB N#CCc1ccc(C#N)cn1 44370856 XPIUYPRKILGRTK-UHFFFAOYSA-N 143.149 1.019 30 40 ADEB in-vitro Cc1cc(C)n(-c2nccnc2C#N)n1 54379503 QOGMLSVLBHBPAK-UHFFFAOYSA-N 199.217 1.151 30 40 ADEB Cc1cc(F)cc(C#CCO)c1 86690564 LVVRIBJZHBNABZ-UHFFFAOYSA-N 164.179 1.478 30 40 ADEB CC(C)(C)CNC(=O)C1(C#N)CC1 87671667 KTDKLLSBVMUBFC-UHFFFAOYSA-N 180.251 1.452 30 40 ADEB Cc1nn2ccsc2c1C#N 114911166 VUIGWBHJGISURC-UHFFFAOYSA-N 163.205 1.576 30 40 ADEB N#C[C@@H]1[C@H]2C[C@@H]3C[C@@H](C2)C[C@H]1C3=O 166258952 CIDMJAUKOQQHLO-HOTMZDKISA-N 175.231 1.761 30 40 ADEB CN1C=C(C(=O)C(F)(F)F)CCC1 256051119 HUQOQQKDVJKNGL-UHFFFAOYSA-N 193.168 1.727 30 40 ADEB CN/N=C/c1ccc(C#N)cc1 3255166 KZXXCLFXVNNWRQ-KPKJPENVSA-N 159.192 1.112 30 40 ADEB C#CCNC(=O)c1ccc2c(c1)CCC2 13012714 BVIOIHANGPVQAM-UHFFFAOYSA-N 199.253 1.538 30 40 ADEB S[C@@H]1CCCOC1 34172384 VVBLDFMSWYQTJC-RXMQYKEDSA-N 118.201 1.095 30 40 ADEB in-vitro N#Cc1c(O)ncc2c1CCCC2=O 72416518 UWKBETKFDVPXOQ-UHFFFAOYSA-N 188.186 1.178 30 40 ADEB in-vitro C[C@H]1CCO[C@H]([C@@H]2OC2(C)C)C1 96034510 WJXPSIYAXOVSRJ-CIUDSAMLSA-N 170.252 1.979 30 40 ADEB C#CCOC(=O)c1c[nH]c2ccccc12 216862916 UCTSTJPOFJJGDF-UHFFFAOYSA-N 199.209 1.958 30 40 ADEB C=CCn1cccn1 399151 BPPPRRLOPGKVMQ-UHFFFAOYSA-N 108.144 1.069 30 40 ADEB in-vitro CCOC(=O)[C@]1(C#N)C[C@H]2CC[C@@H]1C2 1598171 WQWKWGUWASHGRZ-NGZCFLSTSA-N 193.246 1.879 30 40 ADEB CC(C)SC[C@@H]1CO1 2044764 WEENYLWSSNPDDU-LURJTMIESA-N 132.228 1.527 30 40 ADEB CC1=C/C(=N\NC(N)=S)[C@@H](C)C1 4859698 ULAHOYMEMDVSSB-AJNUETJASA-N 183.280 1.162 30 40 ADEB C=C(C)CSc1nc(C)cc(=O)[nH]1 12139843 AWFGXORACCBFTC-UHFFFAOYSA-N 196.275 1.747 30 40 ADEB C=CCN(CC=C)[C@@H](CN)C(C)C 20281227 JIJJWYKEHYXNIF-NSHDSACASA-N 182.311 1.644 30 40 ADEB CN[C@@H](C)c1ccc(C#N)cc1 22163679 ZYDCWMILCKQXDE-QMMMGPOBSA-N 160.220 1.839 30 40 ADEB C1CCCN(C[C@@H]2CO2)CC1 22176742 ZIBMXJSDGVWPFD-SECBINFHSA-N 155.241 1.261 30 40 ADEB O=C(O)[C@H](c1ccccc1)[N+](=O)[O-] 34556638 JYJIMEQNTHFXMT-ZETCQYMHSA-N 181.147 1.089 30 40 ADEB CC(C)[C@@H]1C[C@H](C#N)CCO1 39103223 UYOCZEVUQNFQHT-BDAKNGLRSA-N 153.225 1.961 30 40 ADEB COc1cc(N)c(F)cc1C#N 81199537 NTDRONIICFXXIB-UHFFFAOYSA-N 166.155 1.288 30 40 ADEB in-vitro C=C[C@@H](C)CCCO 98175154 HMLZYBJGMIEFLP-SSDOTTSWSA-N 114.188 1.581 30 40 ADEB COc1ccccc1C1=NOC(=O)C1 100501665 VUWSKOMGIBDYIT-UHFFFAOYSA-N 191.186 1.346 30 40 ADEB in-vitro N#CC12CC(C1)C2 139923468 AOUMEYPKBXRHIU-UHFFFAOYSA-N 93.129 1.310 30 40 ADEB N#Cc1cc(C=O)cn1C1CC1 225298975 MCYUUMFQJLJBEB-UHFFFAOYSA-N 160.176 1.507 30 40 ADEB C=CCN1C(=O)OC(C)(C)[C@@]1(C)O 3665052 QWKAQFLMYNFWNK-SECBINFHSA-N 185.223 1.112 30 40 ADEB C[C@H]1C/C(=N\O)[C@H](C)CN1C 12410303 ONKISBIHPDPWJL-URPQZBFOSA-N 156.229 1.177 30 40 ADEB N#CC1(CN2CCCCC2)CC1 49804813 JBCNDOJOOVRXNS-UHFFFAOYSA-N 164.252 1.776 30 40 ADEB CCOc1cccnc1C#N 72226002 KFSZBFLQCMUQRV-UHFFFAOYSA-N 148.165 1.352 30 40 ADEB CCOC(=O)Cn1c(C)ccc1C#N 78405559 IUVJCJNGEBMKDW-UHFFFAOYSA-N 192.218 1.231 30 40 ADEB CN1[C@H]2CC[C@@H]1C[C@@H](S)C2 100159064 APDHNEFQCYRUFX-RNLVFQAGSA-N 157.282 1.541 30 40 ADEB in-vitro O=[N+]([O-])c1ccccc1C=NO 254507271 IHMGDCCTWRRUDX-UHFFFAOYSA-N 166.136 1.403 30 40 ADEB N#CC(C#N)c1ccc([N+](=O)[O-])cc1 1561643 HXEPLLFRQAVQQJ-UHFFFAOYSA-N 187.158 1.726 30 40 ADEB N#Cc1cc(Cl)cn1O 1764092 MBNUQFBBRTWXTJ-UHFFFAOYSA-N 142.545 1.250 30 40 ADEB COC(/C=N/Cc1ccccc1)OC 90514800 YFPYRKRKLJKZPA-FMIVXFBMSA-N 193.246 1.876 30 40 ADEB COC(=O)/C=C/C(C(C)=O)=C(/C)O 102412006 KJYFXGPYZFOWJO-DVBIZMGNSA-N 184.191 1.137 30 40 ADEB C[Si](C)(C)C#Cc1ccc(N)nc1 197559307 YWOSXPDVPWMKJU-UHFFFAOYSA-N 190.322 1.893 30 40 ADEB C#CC[C@](C)(O)c1ccncc1 231525021 GMMTYGKDCCGUTH-JTQLQIEISA-N 161.204 1.312 30 40 ADEB CN(C)N=Cc1ccco1 255970278 DURWBNUASAZMSN-UHFFFAOYSA-N 138.170 1.175 30 40 ADEB Cc1[nH]c(C=O)c(C)c1C#N 52981 NUZFWOHLPJAAOA-UHFFFAOYSA-N 148.165 1.316 30 40 ADEB CCOC(=O)[C@@]1(C#N)C[C@H]2CC[C@@H]1C2 1598172 WQWKWGUWASHGRZ-IQJOONFLSA-N 193.246 1.879 30 40 ADEB N#Cc1c(O)ccnc1Br 2557570 PSCVYEBXCLQANK-UHFFFAOYSA-N 199.007 1.421 30 40 ADEB c1ccc2c[n+](C[C@@H]3CO3)ccc2c1 4950533 JDMSRQSNFYRTJG-GFCCVEGCSA-N 186.234 1.526 30 40 ADEB C#CCNC(=O)c1cc(C)oc1C 32819424 GVZCDBAOBWRCRY-UHFFFAOYSA-N 177.203 1.259 30 40 ADEB Cn1nc(C#N)c2cccc(C#N)c21 40448417 NPCGIZHLEMNAFE-UHFFFAOYSA-N 182.186 1.317 30 40 ADEB C#C[C@H](N)[C@H]1CCc2ccccc21 83948156 IFTXHIPDAPWSQP-RYUDHWBXSA-N 171.243 1.677 30 40 ADEB CCOC(=O)[C@@H]1O[C@@]1(C)[C@@H](C)CC 84324746 QSBDOKXNUREEBI-NRPADANISA-N 186.251 1.753 30 40 ADEB C=CCCONC(=O)c1ccccc1 91302233 GKOPSNMPQKMYBP-UHFFFAOYSA-N 191.230 1.924 30 40 ADEB C=C[C@@]1(O)C[C@@H]2CC[C@@H]1C2 104146142 KRHWBSKOSUBJED-IWSPIJDZSA-N 138.210 1.724 30 40 ADEB C#C[C@]1(O)CCCC[C@H]1C 1670136 PMCQAVDMFZFUEH-BDAKNGLRSA-N 138.210 1.561 30 40 ADEB CCC#CC(OCC)OCC 2390368 ZBTHMAVIHNEVLH-UHFFFAOYSA-N 156.225 1.799 30 40 ADEB N#Cc1ccc(-c2n[nH]nc2C#N)cc1 6448106 XTZLVVBXKVLEEA-UHFFFAOYSA-N 195.185 1.215 30 40 ADEB N#C/C(=N/O)c1nc2ccccc2[nH]1 13477558 ISXHVGIAEHZKKT-JYRVWZFOSA-N 186.174 1.265 30 40 ADEB Cc1nc(C)c(C#N)c(S)n1 14163157 YAXNUNPVFSHBEQ-UHFFFAOYSA-N 165.221 1.254 30 40 ADEB in-vitro c1cncc([C@H]2CO2)c1 19730643 QLGZSSLYMJHGRQ-SSDOTTSWSA-N 121.139 1.153 30 40 ADEB in-vitro Cc1c2c([nH]c(=O)c1C#N)CCC2 26439337 REWNZVJWNBXHLS-UHFFFAOYSA-N 174.203 1.044 30 40 ADEB C#CCNC(=O)c1cc(F)cc(F)c1 40162171 IESJDSFJXRJYPH-UHFFFAOYSA-N 195.168 1.328 30 40 ADEB [N-]=[N+]=Nc1cc(N)ccn1 72267142 DOGVHEHFCWBXLB-UHFFFAOYSA-N 135.130 1.606 30 40 ADEB C#C[C@@H](O)C1CCCC1 83053125 QQZRRDODGAIGQY-MRVPVSSYSA-N 124.183 1.171 30 40 ADEB Cc1cccc(C(=O)NC[C@H]2CO2)c1 95096813 QCEGJSIPHDUSLD-JTQLQIEISA-N 191.230 1.124 30 40 ADEB C#C[C@@H]1CC[C@@H](C(=O)OC)C1 667448204 IMRUFAKUBDDGAK-HTQZYQBOSA-N 152.193 1.209 30 40 ADEB CC(=O)C=CC(C)C 1857777499 IYMKNYVCXUEFJE-UHFFFAOYSA-N 112.172 1.788 30 40 ADEB CC(C)[C@@H]1CO1 2539671 REYZXWIIUPKFTI-YFKPBYRVSA-N 86.134 1.041 30 40 ADEB COc1cccc(COC[C@H]2CO2)c1 3389648 LLMPTTXLKBKWGL-NSHDSACASA-N 194.230 1.611 30 40 ADEB in-vitro CCCO/N=C\c1ccccn1 4577930 HNFSIKPTLWPOBD-FLIBITNWSA-N 164.208 1.842 30 40 ADEB C[C@@H](Oc1cccc(C#N)c1)C(=O)O 19274082 ZFWVOQTUWNNAIQ-SSDOTTSWSA-N 191.186 1.410 30 40 ADEB in-vitro N#CC1(c2ccccc2)CC(=O)C1 72232837 KGKZWWPKRDPAHQ-UHFFFAOYSA-N 171.199 1.811 30 40 ADEB in-vitro COc1ccc(C)nc1C#N 75538139 VRYVBFAHOIKNAT-UHFFFAOYSA-N 148.165 1.270 30 40 ADEB C#C/C=C\C 78073408 XAJOPMVSQIBJCW-PLNGDYQASA-N 66.103 1.196 30 40 ADEB CCOC(=O)[C@H]1OC1(CC)CC 84324774 TUICTJSRDHEMDF-SSDOTTSWSA-N 172.224 1.507 30 40 ADEB N#Cc1cncc(C2CC2)c1 91366422 ZBLVMEMSRQONKZ-UHFFFAOYSA-N 144.177 1.831 30 40 ADEB CC(C)(C)/C(Cn1cccn1)=N\O 100801393 BWXVWKXPUPYLTK-FLIBITNWSA-N 181.239 1.759 30 40 ADEB CC1(C)CC(=O)C(=N/O)/C(=N\O)C1 100942559 YFSCVZVLHXMHFB-UXINQVNVSA-N 184.195 1.036 30 40 ADEB CO/N=C1/C=C(O)c2ccccc21 102943214 LHWKCOYWFYXBAK-LUAWRHEFSA-N 175.187 1.950 30 40 ADEB C#C[C@](C)(O)Cc1ccccc1 1235101 MAIHLXPPVKYYMW-NSHDSACASA-N 160.216 1.613 30 40 ADEB C=C(Cl)C(OC(C)=O)OC(C)=O 1693357 PPHOKWJFQIHKNR-UHFFFAOYSA-N 192.598 1.191 30 40 ADEB C=C1OC(=O)O[C@@]1(C)c1cccnc1 4344023 RADJLQWEAIFUHD-SNVBAGLBSA-N 191.186 1.977 30 40 ADEB NS/C(S)=N/Cc1ccco1 6513029 BCEQSUCUCBWONM-UHFFFAOYSA-N 188.277 1.672 30 40 ADEB C=CC#C[C@]1(O)C[C@H](C)N(C)C[C@@H]1C 13135547 HERPIZXRZSGXDN-SRVKXCTJSA-N 193.290 1.267 30 40 ADEB Cc1nc(C)c(C#N)s1 40537990 NYSZIQSZFWCBAH-UHFFFAOYSA-N 138.195 1.632 30 40 ADEB CC(C)n1cc(C#N)cn1 40544314 WQQVHEXKLISGJO-UHFFFAOYSA-N 135.170 1.336 30 40 ADEB in-vitro C#CCOc1csc(C(=O)OC)c1 96511050 WRYPQUMADRRGKQ-UHFFFAOYSA-N 196.227 1.547 30 40 ADEB C1=CC[C@]2(CCC[C@@H]3O[C@H]32)COC1 100254454 XBODAFWHWKRVMU-AXFHLTTASA-N 180.247 1.901 30 40 ADEB COC(=O)C1C[C@H]2CC[C@H](C1)C2=NO 103708096 POUPRTLZTAPIQQ-GCJDJSOWSA-N 197.234 1.426 30 40 ADEB C=C(C)C(=O)OC[Si](C)(C)C 169834134 VGOXVARSERTCRY-UHFFFAOYSA-N 172.300 1.983 30 40 ADEB C#CC1(C(F)F)CC1 1536060735 XFKXPQUYCCCWMC-UHFFFAOYSA-N 116.110 1.665 30 40 ADEB C[C@H]1O[C@H]1c1ccc2c(c1)OCO2 1670834 PRWGVTRVRYDTQS-LHLIQPBNSA-N 178.187 1.875 30 40 ADEB Cc1ccc(C)c(C/C(N)=N\O)c1 2547198 HONUHLZPDNWMPV-UHFFFAOYSA-N 178.235 1.592 30 40 ADEB COC(=O)CCCCC#N 2566252 FLUGZEGZYQCCTQ-UHFFFAOYSA-N 141.170 1.243 30 40 ADEB COc1c(C#N)cc(C)cc1[N+](=O)[O-] 57339541 FHAOLQUUZVLADY-UHFFFAOYSA-N 192.174 1.784 30 40 ADEB N#Cc1cccc(OCC2CC2)n1 67802486 OQSAPHYIPMOYKU-UHFFFAOYSA-N 174.203 1.742 30 40 ADEB C=CCOc1ccc(F)cn1 585654928 WTIADHFJAQKNLU-UHFFFAOYSA-N 153.156 1.786 30 40 ADEB CO[C@H](/C=N\O)c1ccccc1 12433104 WVOCYPZUUSEEAT-SBMLRHLQSA-N 165.192 1.834 30 40 ADEB COc1ccc(/C=N\O)c(OC)c1 15046771 SFDRVCQSVTYHLU-POHAHGRESA-N 181.191 1.512 30 40 ADEB CCn1cc(/C=N\O)c(C)n1 18161906 HVJYOIRAMKJIPW-YWEYNIOJSA-N 153.185 1.020 30 40 ADEB N#Cc1ccc(F)c(CN)c1 19512670 CBGQYNXOSNYCDA-UHFFFAOYSA-N 150.156 1.156 30 40 ADEB in-vitro CSc1ncnc(Cl)c1C#N 26466898 MTONZJLJGIIQRJ-UHFFFAOYSA-N 185.639 1.724 30 40 ADEB in-vitro N#C[C@]1(N)CCc2ccccc2C1 37460380 QKYRSUCHUDXQME-NSHDSACASA-N 172.231 1.396 30 40 ADEB in-vitro N#Cc1cnc(C(=O)O)c(Cl)c1 43827540 NHQRPMDOQOKWPU-UHFFFAOYSA-N 182.566 1.305 30 40 ADEB in-vitro COC(=O)[C@@H](C#N)Cc1ccccc1 49806357 LQAFHLCKDSSNNH-SNVBAGLBSA-N 189.214 1.542 30 40 ADEB COC(=O)c1cc(CC#N)ccc1C 60266876 NVTTZMVXNSLBRV-UHFFFAOYSA-N 189.214 1.848 30 40 ADEB in-vitro COC(=O)C#Cc1cccc(C)c1C 70835236 OZNKNINSXDQXNC-UHFFFAOYSA-N 188.226 1.828 30 40 ADEB C=C1CC[C@](C)([C@H](O)C(=O)O)C1(C)C 72207029 KTZPYQKZBLLNKR-LDYMZIIASA-N 198.262 1.814 30 40 ADEB CC(C)CNC(=O)C1(C#N)CC1 87671543 DUCHOJURXWVLOK-UHFFFAOYSA-N 166.224 1.062 30 40 ADEB CC(C)(NO)/C(=N/O)c1ccccc1 95917766 FLVMMVWWXZODIT-PKNBQFBNSA-N 194.234 1.622 30 40 ADEB COc1cc(C#N)c(Cl)cc1O 218294558 NOPJEFVQWKAWQS-UHFFFAOYSA-N 183.594 1.926 30 40 ADEB C#Cc1cc(C=O)cc(F)c1OC 675050389 GGRKPHSYQQWHCN-UHFFFAOYSA-N 178.162 1.628 30 40 ADEB CC1(C)[C@H]2C[C@@](C)(NO)/C(=N/O)C[C@H]21 550339 PQTBPHBYWMYLHI-WCPABZQISA-N 198.266 1.620 30 40 ADEB CC(=O)C1=CN(C(C)(C)C)CO[C@H]1C 1556843 PUSDWUJDSHRVNW-VIFPVBQESA-N 197.278 1.936 30 40 ADEB C/C(N)=N/C(=O)c1ccccc1 5282365 QUDWTEHEXMAGLT-UHFFFAOYSA-N 162.192 1.204 30 40 ADEB CCCCCOC(=O)CS 5298762 ZXIWFYQVPPOSNC-UHFFFAOYSA-N 162.254 1.650 30 40 ADEB CCC(O)(CC)/C(C)=N\O 17107519 DDZYLOKBCNVZTC-VURMDHGXSA-N 145.202 1.388 30 40 ADEB CCNCc1ccc(C#N)cc1 19277095 ONORSEFWMYMGJR-UHFFFAOYSA-N 160.220 1.668 30 40 ADEB COc1ccc([C@@H](C#N)N(C)C)cc1 19934338 VJYSDMGMWKNVFC-LLVKDONJSA-N 190.246 1.821 30 40 ADEB C=C1CC(C(=O)OCC)C1 39087288 DUCWJRFQAGUNFE-UHFFFAOYSA-N 140.182 1.516 30 40 ADEB Cc1ccc(OCC#N)c([N+](=O)[O-])c1 41041700 URELOVIXWWHDME-UHFFFAOYSA-N 192.174 1.806 30 40 ADEB O/N=C\c1ccccc1O 100026580 ORIHZIZPTZTNCU-YVMONPNESA-N 137.138 1.200 30 40 ADEB C=CCn1c(C2CCC2)nn(C)c1=O 585652168 XJVBSAISOJDXMO-UHFFFAOYSA-N 193.250 1.035 30 40 ADEB C=CCCC[C@@H](O)C[C@@H](C)O 5371201 BCYQTARIMBPDNP-RKDXNWHRSA-N 158.241 1.475 30 40 ADEB C=C(C)C(=O)OCC(F)F 34253100 KZHBCZKGLXRLDW-UHFFFAOYSA-N 150.124 1.371 30 40 ADEB C#C[C@@H](CO)N[C@@H](C)c1ccccc1 55501575 MRESQMGMIXCQGK-JQWIXIFHSA-N 189.258 1.331 30 40 ADEB CC#Cc1cc(C)[nH]n1 96191825 GNTFHRYRLKJUDB-UHFFFAOYSA-N 120.155 1.090 30 40 ADEB CCCCCCCNCCCN 100016234 UHXUEZPLIAEIMQ-UHFFFAOYSA-N 172.316 1.895 30 40 ADEB COC(=O)C12CCCC(C=O)(C1)C2 1083103702 WTGXVDNSXCTUEG-UHFFFAOYSA-N 182.219 1.309 30 40 ADEB C=COCCOC(=O)C(=C)C 2039541 BSNJMDOYCPYHST-UHFFFAOYSA-N 156.181 1.266 30 40 ADEB N#C[C@H]1O[C@H]1c1ccccn1 13213070 BGFZKRLPYIIBTJ-SFYZADRCSA-N 146.149 1.045 30 40 ADEB Cc1cccc2[nH]nc(C#N)c12 14984620 NBUFGCMGHQUNPN-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB C#CCOc1cc(CN)ccc1OC 37700715 KDTGLOUUZDZDAM-UHFFFAOYSA-N 191.230 1.166 30 40 ADEB in-vitro Cc1sc(C(=O)O)c(N)c1C#N 67172618 RMHLRUPWQMJZDQ-UHFFFAOYSA-N 182.204 1.209 30 40 ADEB C=C[C@H](N)c1cccc(OC)c1 83119952 LPSCNJIFXYAFMF-JTQLQIEISA-N 163.220 1.881 30 40 ADEB CCCc1nc(N)nc(CC)c1C#N 223696061 SOCGNWLXTISAPL-UHFFFAOYSA-N 190.250 1.445 30 40 ADEB COc1ccc(OC)c(C#N)c1C#N 481571 RBECBXIJJTWGFS-UHFFFAOYSA-N 188.186 1.447 30 40 ADEB C=CCOCCN(CC)CC 1604104 SFUYTSAEYMHERG-UHFFFAOYSA-N 157.257 1.531 30 40 ADEB N#CCCNCc1cccs1 2381185 PLMFMEXOLTWXRA-UHFFFAOYSA-N 166.249 1.751 30 40 ADEB c1cc([C@@H]2CO2)ccc1[C@@H]1CO1 5841990 GXZQKSKXXFOTDE-UWVGGRQHSA-N 162.188 1.829 30 40 ADEB N/C(Cc1ccccc1F)=N\O 16082806 RBOFWRSUZSOXOE-UHFFFAOYSA-N 168.171 1.115 30 40 ADEB N/C(=N/O)c1cccc2ccccc12 34122252 XCCXRWMQIFDSFC-UHFFFAOYSA-N 186.214 1.934 30 40 ADEB in-vitro N#Cc1cccc2[nH]ccc(=O)c12 34626537 XHCSUQGMMRQNDP-UHFFFAOYSA-N 170.171 1.400 30 40 ADEB CCO/C=N/C(=O)OCC 38220241 GFZDPFFFELGNRG-FNORWQNLSA-N 145.158 1.208 30 40 ADEB CC(C)(C)OC(=O)NC1(C=O)CCC1 38523807 HZFZXPAIALRURU-UHFFFAOYSA-N 199.250 1.633 30 40 ADEB C[C@@H](C#N)NC(=O)c1ccsc1 40350363 XCLHSAXNRDEGGV-LURJTMIESA-N 180.232 1.390 30 40 ADEB CCOc1ccc(C#N)c([N+](=O)[O-])c1 83119856 MEZHQKMPNNBMSP-UHFFFAOYSA-N 192.174 1.865 30 40 ADEB C#CCCC[C@@H]1C[C@@H]1O 219024571 NLHROWOWTHQMEZ-SFYZADRCSA-N 124.183 1.171 30 40 ADEB C=C(C)C(=O)OCCSCC 2019268 VMKYTTSJFPJNOS-UHFFFAOYSA-N 174.265 1.859 30 40 ADEB C=CCCCC[C@H](N)C(=O)O 2388371 VXVRWMRIUKRFMP-ZETCQYMHSA-N 157.213 1.145 30 40 ADEB in-vitro N/N=C/c1cc(Cl)ccc1O 6925724 LSRVEEILLWSRBX-ONNFQVAWSA-N 170.599 1.338 30 40 ADEB CN(C)[C@H](C#N)c1cccs1 19933870 URQJGINXGUXZQL-SSDOTTSWSA-N 166.249 1.874 30 40 ADEB in-vitro C=CCC(N)CC=C 39291098 NQOGMRGPEFZPDM-UHFFFAOYSA-N 111.188 1.466 30 40 ADEB C#CCOCC[C@H]1CCCNC1 42771662 ALAFTLGJBJIPOW-SNVBAGLBSA-N 167.252 1.026 30 40 ADEB C[C@@H](C#N)c1ncccc1[N+](=O)[O-] 62720112 WXCDMNGVJYPLMB-LURJTMIESA-N 177.163 1.617 30 40 ADEB N#C[C@H]1CCC[C@H](CC(=O)O)C1 74336666 ZUHZXCWLAYQRPX-YUMQZZPRSA-N 167.208 1.791 30 40 ADEB C=CCn1cc(C(=O)O)cc1C(C)=O 78404523 ALGVUKHGGUSLRT-UHFFFAOYSA-N 193.202 1.575 30 40 ADEB CN(C)/C=C/C(=O)c1cccn1C 79006796 NHZYWZXVRPWJRK-SOFGYWHQSA-N 178.235 1.283 30 40 ADEB Cc1ccc(/C=N\O)cc1 100141455 SRNDYVBEUZSFEZ-TWGQIWQCSA-N 135.166 1.803 30 40 ADEB C=C1[C@@H](O)C[C@H]2C[C@H]1C2(C)C 100203098 LCYXQUJDODZYIJ-HLTSFMKQSA-N 152.237 1.970 30 40 ADEB endogenous,in-man O=C(/C=C\O)c1ccccc1 100365672 KZHCVYMQWVJNEY-SREVYHEPSA-N 148.161 1.941 30 40 ADEB N#Cc1ccc(OCCF)nc1 231260794 LNDXQUOODQMNDU-UHFFFAOYSA-N 166.155 1.302 30 40 ADEB C(=N/n1cnnc1)\c1ccccc1 229076 VBIZJJNFYLXNBK-WUXMJOGZSA-N 172.191 1.160 30 40 ADEB Cc1ccc(NCC#N)cc1 1867042 YDENRXHJQSFQKP-UHFFFAOYSA-N 146.193 1.931 30 40 ADEB C=CC[C@@H](O)[C@@H](C)CC 2166526 MQPXBYVFQKTJJZ-JGVFFNPUSA-N 128.215 1.970 30 40 ADEB N#CCn1nc(Cl)nc1Cl 9142793 JATJCFSTDQLPAI-UHFFFAOYSA-N 176.994 1.108 30 40 ADEB COc1ccccc1[C@H]1CO1 17939501 JAIRKHCPVDKYCX-SECBINFHSA-N 150.177 1.767 30 40 ADEB in-vitro N#C[C@H]1CCCCCC1=O 23704452 BRYGFWGUISGAND-SSDOTTSWSA-N 137.182 1.659 30 40 ADEB in-vitro Cc1cccc(C#CC(=O)O)c1 39318089 PWIGZCSOWROFGW-UHFFFAOYSA-N 160.172 1.431 30 40 ADEB C=C[C@H](O)c1ccncc1 72230700 NQBKFQVIROMZEP-QMMMGPOBSA-N 135.166 1.301 30 40 ADEB C=CC1CC(=O)C1 117937237 MLVLWEMNALQEEK-UHFFFAOYSA-N 96.129 1.152 30 40 ADEB C[Si](C)(C)C#Cc1cccc(N)n1 203765959 BOROCMHVWMOVLY-UHFFFAOYSA-N 190.322 1.893 30 40 ADEB Nc1ccccc1/C=N/O 330045 SHVJOFYRFYDESS-WEVVVXLNSA-N 136.154 1.077 30 40 ADEB C=C[C@@](C)(C(=O)O)C(C)C 1767675 SFJVGRRERXPSHN-MRVPVSSYSA-N 142.198 1.919 30 40 ADEB CC#CCNC1CCCCC1 2571628 AMTIWUUGQBIURS-UHFFFAOYSA-N 151.253 1.932 30 40 ADEB N#C/N=C(/N)Nc1cccc(Cl)c1 13116101 SPFMUWHUTCONCN-UHFFFAOYSA-N 194.625 1.548 30 40 ADEB O/N=C/c1ccoc1 15219920 QJNJBSOMPGENRN-ZZXKWVIFSA-N 111.100 1.088 30 40 ADEB in-vitro N/C(Cc1ccc(Cl)cc1)=N\O 16082778 MLNLOCIMTRRCHX-UHFFFAOYSA-N 184.626 1.629 30 40 ADEB in-vitro c1cc2c(cc1OC[C@H]1CO1)OCO2 19843549 YETPZTCSSANWOG-QMMMGPOBSA-N 194.186 1.193 30 40 ADEB in-vitro O=C1C[C@@H]2CCCCC2=C1O 31817973 ODRIYRNIMUSZDD-LURJTMIESA-N 152.193 1.962 30 40 ADEB N#CCc1ccc(O)c([N+](=O)[O-])c1 34309602 AQYHTKGDJSKVFT-UHFFFAOYSA-N 178.147 1.366 30 40 ADEB COc1ccc(CC=O)cc1F 43502275 GMJKUCNCFKMDED-UHFFFAOYSA-N 168.167 1.576 30 40 ADEB CCN(CC)c1nccc(C#N)n1 43827712 SLDCVYJSQXNFSX-UHFFFAOYSA-N 176.223 1.194 30 40 ADEB CC#CCn1ccnc1C 82615303 CTVANVILRJTQMB-UHFFFAOYSA-N 134.182 1.215 30 40 ADEB COc1cc(C#N)cc(N)c1OC 83153448 VJKDXLVLGNMOAZ-UHFFFAOYSA-N 178.191 1.158 30 40 ADEB CC1(C)[C@]2(C=O)CC[C@@]1(C)C(=O)C2 217716413 UVZBTUPFCPTRGG-WDEREUQCSA-N 180.247 1.971 30 40 ADEB CCOC(=O)C[C@@](C)(C#N)CC 218146663 GNYMESLIPHYVFO-VIFPVBQESA-N 169.224 1.879 30 40 ADEB C=CCOc1nc2cccnc2n1C 585655004 QJEGKUKTWGIIGH-UHFFFAOYSA-N 189.218 1.533 30 40 ADEB C=CCN1C(=O)N[C@@H](CC(C)C)C1=O 5267736 BKWBUNMIDXNXLV-QMMMGPOBSA-N 196.250 1.139 30 40 ADEB C/C(CC(C)C)=N/O 16890853 ZKALVNREMFLWAN-SREVYHEPSA-N 115.176 1.883 30 40 ADEB Cc1ccc(CC=O)s1 82954663 JUHSREAVTQLESM-UHFFFAOYSA-N 140.207 1.798 30 40 ADEB C[C@H](/N=C\c1ccccc1)C(=O)O 101780634 ZWCWCFVOZXCYOX-CLUBXZQOSA-N 177.203 1.579 30 40 ADEB C[C@H](Cc1ccccc1)C(=O)NO 296171 HNNYXMYQJHGSTI-MRVPVSSYSA-N 179.219 1.371 30 40 ADEB C#CCSc1nc(C)cc(C)n1 2491223 CZAVWRGGILXCJO-UHFFFAOYSA-N 178.260 1.819 30 40 ADEB CC[C@@H]1CC=CC1=O 4273481 ZUWLMAOLTHLUHS-ZCFIWIBFSA-N 110.156 1.542 30 40 ADEB CC1=CC[C@@H](C=O)CC1 4811480 YPHGCKOZJCGDTF-MRVPVSSYSA-N 124.183 1.932 30 40 ADEB C[C@H](/N=C/c1ccccc1)C(=O)O 16926106 ZWCWCFVOZXCYOX-LBTPYSACSA-N 177.203 1.579 30 40 ADEB in-vitro C1=C[C@@H]2C3C1C=C[C@H]3[C@H]1O[C@@H]21 18543869 PJERZLSMZRIHRP-WZLYMPOQSA-N 146.189 1.372 30 40 ADEB COCCNc1ccc(C#N)cc1 19867423 SHRMGYFIADUFLE-UHFFFAOYSA-N 176.219 1.617 30 40 ADEB in-vitro C1CCC(=NOC[C@@H]2CO2)CC1 22115810 ULKYQORRCOEUPJ-VIFPVBQESA-N 169.224 1.722 30 40 ADEB COc1cccc(C=O)c1C#N 59736648 REGQMIPRZDNXSG-UHFFFAOYSA-N 161.160 1.379 30 40 ADEB N#CC1(C(=O)N2CCCCCC2)CC1 87671552 MJZOQCVSVHJERI-UHFFFAOYSA-N 192.262 1.693 30 40 ADEB C=CCOC(=O)c1cc(CC)ccn1 95460145 LCWWAGZSSXMAHG-UHFFFAOYSA-N 191.230 1.987 30 40 ADEB N#C[C@H]1CNC[C@H]1c1cccc(F)c1 210855511 OSBNWBZIMTVKET-ONGXEEELSA-N 190.221 1.652 30 40 ADEB C=CCc1cc(CO)cc(OC)c1O 238408048 XWYCIUSBJVYDJI-UHFFFAOYSA-N 194.230 1.622 30 40 ADEB CC1(C)CC(=NO)CC(=NO)C1 254743585 INCDZDUOXAORNG-UHFFFAOYSA-N 170.212 1.857 30 40 ADEB C#Cc1cnn(C2CCOCC2)c1 585142901 HWUUSJRSLCDXEN-UHFFFAOYSA-N 176.219 1.216 30 40 ADEB C=CCOc1nc(C)nc2c1CCC2 585651285 CBOXSNZSXONRAF-UHFFFAOYSA-N 190.246 1.839 30 40 ADEB COc1cccc(C(=O)CC#N)n1 1857794177 ITIQGHGJOAIQNS-UHFFFAOYSA-N 176.175 1.187 30 40 ADEB C#Cc1cccc(NC(N)=S)c1 1045972 CJLKRWCFKGBWFM-UHFFFAOYSA-N 176.244 1.323 30 40 ADEB in-vitro C=C(C)CSc1nnc([C@H](C)N)o1 5100047 GCZMOBCEGKUKNR-LURJTMIESA-N 199.279 1.758 30 40 ADEB C#CCNC(=O)c1cc(C)c(C)s1 12853902 FRKXXKYEVIJTJQ-UHFFFAOYSA-N 193.271 1.728 30 40 ADEB C#CCN1CCCC[C@H]1C 32146684 CJYFVZDSVBOMKK-SECBINFHSA-N 137.226 1.494 30 40 ADEB CCc1ccc(N)c(C#N)c1 34027327 XMRIHDJOLPUODW-UHFFFAOYSA-N 146.193 1.703 30 40 ADEB in-vitro CC(C)(C)C1=CC(=O)C(O)=CC1=O 34305520 IFYMQAQRSNSWJD-UHFFFAOYSA-N 180.203 1.553 30 40 ADEB C=CCCNC(C)C 53302300 BDZOFQFADBDZEP-UHFFFAOYSA-N 113.204 1.561 30 40 ADEB CCN(CC#N)c1ccc(N)cc1 63114972 KCIHAYQLMVXTPI-UHFFFAOYSA-N 175.235 1.619 30 40 ADEB COc1nc(C)c(C)c(C#N)c1C#N 66089404 HMEKAKSXIRLJSS-UHFFFAOYSA-N 187.202 1.450 30 40 ADEB Cc1cc(F)ccc1C#CC(=O)O 82501900 URQCCXMADHAZQV-UHFFFAOYSA-N 178.162 1.570 30 40 ADEB C1[C@@H]2O[C@@]23[C@@H]2CC[C@H](C2)[C@@]32O[C@@H]12 104292408 OUBXHELIHFNQBR-GWRHWDGRSA-N 164.204 1.095 30 40 ADEB C#Cc1ccnc2[nH]ccc12 115874538 DHJZKZCLQAPHJR-UHFFFAOYSA-N 142.161 1.544 30 40 ADEB O=[N+]([O-])c1ccc(O)c(C=NO)c1 254871427 DVBKBUGAIYQNOE-UHFFFAOYSA-N 182.135 1.109 30 40 ADEB CC[C@@H](C)COC[C@H]1CO1 1556616 XPDNYCQECCKURY-SFYZADRCSA-N 144.214 1.448 30 40 ADEB CC(C)(C)NCCS 4775709 MPIVGAOEKIJYJF-UHFFFAOYSA-N 133.260 1.304 30 40 ADEB C/N=C1/NC(C)(C)CS1 5415162 VWEDRFPSYXLUMC-UHFFFAOYSA-N 144.243 1.087 30 40 ADEB O=C(NO)C1CCCCC1 6415504 RFWDAWXPYZTVSN-UHFFFAOYSA-N 143.186 1.072 30 40 ADEB Cc1nc2ccccc2nc1/C=N\O 16265078 PYJCGHJHYFBPCR-WDZFZDKYSA-N 187.202 1.746 30 40 ADEB c1csc([C@H]2CO2)c1 19257654 KTRZJULHTZAXIS-RXMQYKEDSA-N 126.180 1.819 30 40 ADEB CCc1ccc(C#CC(=O)O)cc1 32006727 HAXWPFGDNUPJJM-UHFFFAOYSA-N 174.199 1.685 30 40 ADEB in-vitro CC(C)[C@]1(C)O[C@H]1C#N 39132040 AMTUSEDDOKKNMD-BQBZGAKWSA-N 125.171 1.323 30 40 ADEB COC(=O)[C@]1(C)O[C@@]1(C)CC(C)C 85658055 WZFNPMRUSGUGSC-UWVGGRQHSA-N 186.251 1.753 30 40 ADEB CCOC(=O)[C@]1(CC)O[C@@]1(C)CC 86166133 LUKKYCUZBHWMME-UWVGGRQHSA-N 186.251 1.897 30 40 ADEB C(#CC1CCNCC1)c1ccco1 96509824 DCUZRKBSRQWZDU-UHFFFAOYSA-N 175.231 1.631 30 40 ADEB N#CCC(=O)c1ccc(C#N)cc1F 98210925 PMMUWMQXQRMWAZ-UHFFFAOYSA-N 188.161 1.794 30 40 ADEB N#CC[C@@H]1C[C@@H]2C(=O)CCC[C@H]2O1 238857011 XQKDQTWAYXXRQE-NQMVMOMDSA-N 179.219 1.427 30 40 ADEB in-vitro C(=N/n1cnnc1)\c1ccsc1 1383709 YAJDZYZPNMAOEJ-XCVCLJGOSA-N 178.220 1.222 30 40 ADEB C#CCCSc1nnc(N)s1 19815318 XNCQJBJWYVRPRA-UHFFFAOYSA-N 185.277 1.236 30 40 ADEB C#CCN1CCCC[C@@H]1C 32146689 CJYFVZDSVBOMKK-VIFPVBQESA-N 137.226 1.494 30 40 ADEB C=CCOC(=O)[C@@H]1CCCC1=O 34599195 JBVYBVWYOSXHFO-SSDOTTSWSA-N 168.192 1.085 30 40 ADEB CC(C)c1noc(N)c1C#N 39103098 RNIWZGAXJBDTSY-UHFFFAOYSA-N 151.169 1.252 30 40 ADEB C#CCC(C)(C)C(=O)O 39403402 PAIIPYZZHKTSKK-UHFFFAOYSA-N 126.155 1.121 30 40 ADEB in-vitro C[C@@H](CC#N)N1CCCCC1 48208871 ARZHGISVFNEUQS-VIFPVBQESA-N 152.241 1.774 30 40 ADEB in-vitro N#C[C@@H](N)Cc1ccccc1Cl 95096682 WOIRQCQVQPODJP-QMMMGPOBSA-N 180.638 1.733 30 40 ADEB C/C(=N/O)[C@@H]1C[C@H](CC(=O)O)C1(C)C 100136449 INCRTJCZZQLOSX-SEIKAGIBSA-N 199.250 1.974 30 40 ADEB in-vitro C=CC12C3[C@@H]4C5CC([C@H]41)[C@@H]2[C@@H]53 101045118 VSFKHPHGUHFNTH-KVCJFUTRSA-N 144.217 1.930 30 40 ADEB CCc1c(N)cc(C#N)n1CCOC 225853549 VXTSTCTYEYOYSA-UHFFFAOYSA-N 193.250 1.151 30 40 ADEB O=C1C=CC(=O)C2=C1CC=CC2 1718606 APSZOJQDLQCBRE-UHFFFAOYSA-N 160.172 1.341 30 40 ADEB C=CCc1cccc(/C=N/O)c1O 3165425 QBVFRHXIPIGPQS-YRNVUSSQSA-N 177.203 1.929 30 40 ADEB CC[n+]1cn(CC#N)c2ccccc21 4083425 YSHQUWQHPZXJMA-UHFFFAOYSA-N 186.238 1.472 30 40 ADEB C=CCNC(=O)c1ccccc1F 5899215 ZYYZJUBLQJWCLE-UHFFFAOYSA-N 179.194 1.742 30 40 ADEB CC(C)CN1CCC(=NO)CC1 12505381 GSCDHMZCNQNCRJ-UHFFFAOYSA-N 170.256 1.568 30 40 ADEB N#CCCc1ccc(OCCO)cc1 19075601 WYTJKJUSNFQALR-UHFFFAOYSA-N 191.230 1.514 30 40 ADEB N#Cc1ccc([C@@H](N)C#N)cc1 22221322 LPNCFEYGENCIMT-VIFPVBQESA-N 157.176 1.082 30 40 ADEB N#C[C@H]1CC(c2ccc(F)cc2)=NO1 34929259 MCAQGWFDFHCMPC-SECBINFHSA-N 190.177 1.842 30 40 ADEB CCOC(=O)[C@@H](C)CCC#N 75542083 AHCAWPWXVWWKOH-ZETCQYMHSA-N 155.197 1.489 30 40 ADEB in-vitro C#Cc1cccc2c(O)nccc12 253535995 AEBASEXSOJFPDH-UHFFFAOYSA-N 169.183 1.922 30 40 ADEB C#CCSC(CC)(CC)C(N)=O 1670295 IRLPIORIFSVWIM-UHFFFAOYSA-N 185.292 1.397 30 40 ADEB N#Cc1ncn(-c2ccccc2)c1N 5593795 QLWSVYXOJPTUPR-UHFFFAOYSA-N 184.202 1.326 30 40 ADEB N#CC1=NN[C@H](c2ccccc2)S1 5604385 IMLOALVUTVYPGB-VIFPVBQESA-N 189.243 1.859 30 40 ADEB N#Cc1ccnc2[nH]cc(N)c12 16678084 KTJZUCSOJCVMGI-UHFFFAOYSA-N 158.164 1.017 30 40 ADEB C=CCNc1ccncc1 19737070 CCLRSSSZOXOMEF-UHFFFAOYSA-N 134.182 1.680 30 40 ADEB COc1cccc2c1OC[C@H](C=O)C2 20442224 JFDJBIYYSNNTAT-QMMMGPOBSA-N 192.214 1.445 30 40 ADEB C=C1C[C@@H]2CC[C@H](C1)N2 201505512 MXQPENUGELTBFF-OCAPTIKFSA-N 123.199 1.457 30 40 ADEB CCOP(=O)(CC=O)OCC 1590430 ZZWQVTBJLLXLPJ-UHFFFAOYSA-N 180.140 1.451 30 40 ADEB Cc1cc(C)n([C@@H](C)CC#N)n1 12394504 RFOIALSJQHIPFA-QMMMGPOBSA-N 163.224 1.975 30 40 ADEB CC(=O)c1ccnc(C#N)c1 14981997 XBKYNNZZGLAYMV-UHFFFAOYSA-N 146.149 1.156 30 40 ADEB C=CCNc1nccs1 19737071 VTJKGAGBSURPEE-UHFFFAOYSA-N 140.211 1.741 30 40 ADEB in-vitro N#C[C@@H]1CC(c2ccccc2)=NO1 32210871 JJLQMPQQWPQNEH-VIFPVBQESA-N 172.187 1.703 30 40 ADEB O=CCc1ccsc1 34236033 CKCMNYDVHYXJDG-UHFFFAOYSA-N 126.180 1.490 30 40 ADEB C=C1C[C@@H]2CC[C@H](C1)C2=O 34241521 CCYFTZXMUXGORD-OCAPTIKFSA-N 136.194 1.932 30 40 ADEB C=CCNc1ccnc(C)n1 39053675 ZVNKKMKGKRQVJT-UHFFFAOYSA-N 149.197 1.383 30 40 ADEB O/N=C1/CCOc2ccccc21 100237439 LOWLISSVPQGXNV-NTMALXAHSA-N 163.176 1.647 30 40 ADEB Cc1cccc(C(=O)/C=C/C(=O)O)c1 156219 XCHZEMXUYJYJJR-AATRIKPKSA-N 190.198 1.819 30 40 ADEB C[N+](C)(CC(=O)O)c1ccccc1 1665226 WEMFIGZASIEGGG-UHFFFAOYSA-O 180.227 1.338 30 40 ADEB CCN(CC)C(C)(C)C=O 36138775 KBDNYPYQLYSNHO-UHFFFAOYSA-N 143.230 1.306 30 40 ADEB CCN(C)c1ccc(/C=N/O)cn1 72225232 WTEHXXKSBQCTHW-YRNVUSSQSA-N 179.223 1.346 30 40 ADEB COc1ccccc1[C@H]1C[C@@H]1C=O 75422239 WFXGBKHPIHWDNX-SCZZXKLOSA-N 176.215 1.998 30 40 ADEB N#CCN1CCC(c2ccccc2)=N1 85430406 VWUDKSUGRVJBRX-UHFFFAOYSA-N 185.230 1.620 30 40 ADEB N#C/N=C(/N)c1cccc(F)c1 91696030 RAARJNIPSQIZHI-UHFFFAOYSA-N 163.155 1.012 30 40 ADEB CC(=N/O)/C(=N\O)c1ccc(C)o1 100628918 YSWJWSRKMJDHNQ-NULKZJHKSA-N 182.179 1.616 30 40 ADEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NO)C2 217593401 IHDMZSBVTUDDQH-KCJUWKMLSA-N 195.262 1.874 30 40 ADEB Cc1cccc([C@@H]2CNC[C@H]2C#N)c1 238510600 WBCSPIKDSWZQEO-NEPJUHHUSA-N 186.258 1.822 30 40 ADEB CP(C)(=O)c1cc(N)ccc1C#N 1882769941 IUFVENLUSIPLDR-UHFFFAOYSA-N 194.174 1.388 30 40 ADEB CS(=O)(=O)C#Cc1ccccc1 382865 NTQXNTLXYLBWGK-UHFFFAOYSA-N 180.228 1.040 30 40 ADEB C=CC[C@@H](CC)C(=O)O 1669214 MCEBMFWJKMJTPD-ZCFIWIBFSA-N 128.171 1.673 30 40 ADEB C#CCOC(=O)C[C@H]1C=CCC1 1676722 GOBONLHPTMESBD-VIFPVBQESA-N 164.204 1.519 30 40 ADEB CN(C)C[C@H]1CCCC/C1=N\O 11565437 YGWRTJQWKSOLCF-KGSKPCQNSA-N 170.256 1.568 30 40 ADEB N#Cc1cccc(-c2ccc(=O)[nH]n2)c1 41631531 INFIYPRKBSENAH-UHFFFAOYSA-N 197.197 1.309 30 40 ADEB N#Cc1ncn(Cc2ccccc2)n1 60060454 WDBZEJVLIPZNMH-UHFFFAOYSA-N 184.202 1.198 30 40 ADEB CC(F)(F)COC[C@@H]1CO1 96111275 OBCLXRJVWBAEFA-RXMQYKEDSA-N 152.140 1.057 30 40 ADEB O/N=C\c1ccc(/C=N\O)cc1 100209247 UFJKQCPYFKAUEO-OZDSWYPASA-N 164.164 1.303 30 40 ADEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1n1cncn1 100950846 ZHKIFWVESHDMNC-DKNQZBDXSA-N 192.222 1.079 30 40 ADEB C#C[C@H](N[S@@](=O)C(C)(C)C)C1CC1 1772715107 ANVUQRVNJSZEJO-ZANVPECISA-N 199.319 1.450 30 40 ADEB C#C[C@](O)(CC)CCCC 2168571 TXCLTIFWSNGTIK-VIFPVBQESA-N 140.226 1.951 30 40 ADEB in-vitro CC#CC#CC 2390352 PCTCNWZFDASPLA-UHFFFAOYSA-N 78.114 1.033 30 40 ADEB in-vitro CO/N=C/c1ccc(OC)c(OC)c1 4719140 ZMGAYRUZYXUMTI-YRNVUSSQSA-N 195.218 1.684 30 40 ADEB C[N+]([O-])=Cc1ccccc1 8672872 AKVBBQCAQAJLKM-UHFFFAOYSA-N 135.166 1.246 30 40 ADEB C=C(CN)c1ccccc1 13508279 OWCNPQKNIWRGLI-UHFFFAOYSA-N 133.194 1.659 30 40 ADEB in-vitro N#Cc1nc2ccccc2nc1O 39317307 CGLZJUVTVHUZLN-UHFFFAOYSA-N 171.159 1.207 30 40 ADEB N#C[C@H](CO)Cc1ccsc1 62720156 CAWGVQXENLSGGH-MRVPVSSYSA-N 167.233 1.423 30 40 ADEB O=CC(C=O)C1CCCC1 71255818 BOKIINAXKGHJQY-UHFFFAOYSA-N 140.182 1.191 30 40 ADEB CCO/C(O)=N/[C@@H](C(=O)O)C(C)C 82068166 ZAVWSNSSAROCIB-ZCFIWIBFSA-N 189.211 1.046 30 40 ADEB in-vitro CC(C)(C)n1cnc(C#N)c1 217745518 ATZHHVSMKMSXGX-UHFFFAOYSA-N 149.197 1.510 30 40 ADEB Cc1ccc(C(=O)NO)c([N+](=O)[O-])c1 226290351 IDNBAXUKUWZUSZ-UHFFFAOYSA-N 196.162 1.022 30 40 ADEB N#CCc1nc(-c2cccs2)no1 4205193 MIGCJTAXTSPMND-UHFFFAOYSA-N 191.215 1.864 30 40 ADEB CC1(C)CC(=O)C(=N\O)/C(=N\O)C1 18068728 YFSCVZVLHXMHFB-IQHOYWBLSA-N 184.195 1.036 30 40 ADEB CC[C@@H]1O[C@@H]1C 19260480 BCJPEZMFAKOJPM-UHNVWZDZSA-N 86.134 1.184 30 40 ADEB CC(=O)C1=C(N)C[C@@H]2[C@H]1C2(C)C 19703313 ATRIWDXNPRKJRB-HZGVNTEJSA-N 165.236 1.464 30 40 ADEB biogenic C=CCCCOC[C@H]1CCCNC1 42775938 RJIPPTSAVOVFLE-NSHDSACASA-N 183.295 1.969 30 40 ADEB CCN(C[C@H](C)C#N)C(=O)NC1CC1 48742962 VTGCJMFYKAIOSR-MRVPVSSYSA-N 195.266 1.340 30 40 ADEB CN(C)/C=C/C1=CC(=O)CCC1 49992033 MZAJHBRTGGGIDF-VOTSOKGWSA-N 165.236 1.741 30 40 ADEB C/C=C\C=C1\OC(C)=C(C(C)=O)C1=O 104205488 IEASNDUVZHQRBP-KMOPYBJPSA-N 192.214 1.909 30 40 ADEB C/C(=C/C(=O)C(F)(F)F)NN(C)C 408958699 ZXUWPUJIHBIYDX-PLNGDYQASA-N 196.172 1.088 30 40 ADEB N#Cc1ccc(N)c(Cl)c1F 575719835 AJCBKKMMRONXGD-UHFFFAOYSA-N 170.574 1.933 30 40 ADEB C=CCNc1nc(C(=O)O)cs1 2628579 JGXNEZRETDHIHU-UHFFFAOYSA-N 184.220 1.439 30 40 ADEB in-vitro CCOC(=O)[C@@H]1CC2CC[N+]1(C)CC2 3128910 ZIXRUPLNOISMNB-YZRBJQDESA-N 198.286 1.178 30 40 ADEB C=C1CCN2CCC[C@@H]12 6022030 SVJAUSAOZOLUJQ-QMMMGPOBSA-N 123.199 1.411 30 40 ADEB NC(=S)N/N=C\C=C\c1ccco1 16893563 JEIBQVLTHFLCPZ-MDDLVQQVSA-N 195.247 1.112 30 40 ADEB C[C@H](O)C#Cc1cc(F)cc(F)c1 26547989 HEUSRNJKASWMJO-ZETCQYMHSA-N 182.169 1.697 30 40 ADEB C=C[C@H]1CCCC(=O)C1 32226143 VQVDMUZRMVBLJE-ZETCQYMHSA-N 124.183 1.932 30 40 ADEB C[C@@H](OCc1ccccc1)[C@@H]1CO1 34215437 HZMPMAWIQIUION-KOLCDFICSA-N 178.231 1.991 30 40 ADEB CC(=O)c1ccc(C#N)cc1O 39071162 VRQHQYFREIIHPA-UHFFFAOYSA-N 161.160 1.466 30 40 ADEB Cc1cnc(C)c(C#N)c1 39213276 AKAPRMBJNSLUEY-UHFFFAOYSA-N 132.166 1.570 30 40 ADEB Cc1cccc2c1OCC/C2=N\O 41199749 TVQJSYUFKCDPTH-PKNBQFBNSA-N 177.203 1.956 30 40 ADEB C[C@H]1Cc2cccc(C#N)c2N1 72417460 QYFFELRRBJBYLK-ZETCQYMHSA-N 158.204 1.915 30 40 ADEB Cc1[nH]c2ncccc2c1CC#N 81991104 WFUXFYZANYUCFV-UHFFFAOYSA-N 171.203 1.937 30 40 ADEB C[C@@H](C#N)C(=O)N[C@@H]1CSC1(C)C 306421476 ZOGZXBVWXXTFLU-NKWVEPMBSA-N 198.291 1.156 30 40 ADEB C[C@@H]1CC(=O)C[C@@](C)(C#N)C1 1675329 OQNCPTDMDHJIPH-APPZFPTMSA-N 151.209 1.905 30 40 ADEB C#CCCO[C@@]1(OC)N=NC(C)(C)O1 5741739 MOHMDLVUOUWRMM-VIFPVBQESA-N 198.222 1.503 30 40 ADEB N#CCC(=O)NCCC1=CCCCC1 5896869 MAIWUQMAJKIBRQ-UHFFFAOYSA-N 192.262 1.907 30 40 ADEB CC(C)(C)OC(=O)CS 95883454 YXIMCNGUIIEJMO-UHFFFAOYSA-N 148.227 1.258 30 40 ADEB in-vitro CC(C)[C@H](N)B1OC(C)(C)C(C)(C)O1 195764534 MYYWOAUNNZWFSL-QMMMGPOBSA-N 199.103 1.601 30 40 ADEB N#CCC(=O)c1ncccc1F 694948414 KFAXGHIWPUJBNW-UHFFFAOYSA-N 164.139 1.317 30 40 ADEB COc1cccc([C@@H](C#N)C=O)c1 133489 AITHGEJVZFFXRB-VIFPVBQESA-N 175.187 1.501 30 40 ADEB CC(C)(C)[C@@]1(O)OC1(C)C 1696945 LEYKGBCKWLQFBO-MRVPVSSYSA-N 144.214 1.530 30 40 ADEB N#Cc1cc2c(cc1Cl)OCO2 4745112 HMTCMHSSUQKXSP-UHFFFAOYSA-N 181.578 1.940 30 40 ADEB N/N=C/c1ccc(Br)cc1 5512986 BAJBVTWTYVBTIL-BJMVGYQFSA-N 199.051 1.742 30 40 ADEB CN(C)[C@H](C#CCO)c1ccccc1 6374921 IUYVOHGHLAQFCZ-GFCCVEGCSA-N 189.258 1.285 30 40 ADEB c1ccc([C@@H]2CO2)nc1 19730640 DVZRYTWXFWRYPT-ZETCQYMHSA-N 121.139 1.153 30 40 ADEB in-vitro C[C@@H](O)c1ccc(C#N)cc1 20030821 XGAVOODMMBMCKV-SSDOTTSWSA-N 147.177 1.612 30 40 ADEB in-vitro C1=C/CC[C@@H]2O[C@H]2CC/1 36378027 YWFPXWMSGJXUFS-HIQWKFPQSA-N 124.183 1.884 30 40 ADEB C[C@H](Oc1ccc(F)cc1)[C@@H]1CO1 256053995 UNCMTEICCRIQIK-XVKPBYJWSA-N 182.194 1.992 30 40 ADEB C#Cc1cn(C(=O)OC(C)(C)C)cn1 952959830 WYPLVOIHZOIMRK-UHFFFAOYSA-N 192.218 1.648 30 40 ADEB CCOC(=O)[C@H]1CCC[C@H](C=O)C1 2162294 IDXVHCVIZRQSRA-IUCAKERBSA-N 184.235 1.555 30 40 ADEB in-vitro NCCC/C(=N\O)c1cccs1 4218815 CMXNBTQRAUYKEZ-JXMROGBWSA-N 184.264 1.665 30 40 ADEB O=C1C/C(=N\O)c2ccccc21 5738897 GEKYAOGASHLKQD-CSKARUKUSA-N 161.160 1.451 30 40 ADEB Cc1nn(-c2ccccc2)c(O)c1C#N 16249381 FPEGNFYFRUCYGT-UHFFFAOYSA-N 199.213 1.758 30 40 ADEB N#Cc1ccccc1/C=C\C(=O)O 17380066 HQVOPXGNHGTKOD-WAYWQWQTSA-N 173.171 1.656 30 40 ADEB N#CCCCn1ccccc1=O 19510637 YATGMSOWZLACSX-UHFFFAOYSA-N 162.192 1.152 30 40 ADEB in-vitro N#Cc1ccc(N2CCCCC2)nc1 19518507 FOETXRQFXRLQGP-UHFFFAOYSA-N 187.246 1.944 30 40 ADEB ON=C1CCC2(CC1)OCCO2 20282735 MGUVQIFYKYWSGP-UHFFFAOYSA-N 171.196 1.134 30 40 ADEB in-vitro CC(C)N(CC#CCO)C(C)C 26505202 TUCYFBHENGXVKK-UHFFFAOYSA-N 169.268 1.101 30 40 ADEB C=CCOCCCC(=O)O 26515384 KNJVUMXKVWAAMC-UHFFFAOYSA-N 144.170 1.054 30 40 ADEB in-vitro CCS[C@@H](C)C#N 39419346 VVOIVFPLDQYDNZ-YFKPBYRVSA-N 115.201 1.652 30 40 ADEB in-vitro O=C(O)CON=C1CCCCCC1 68892646 UBJYWEPKULSKSZ-UHFFFAOYSA-N 185.223 1.798 30 40 ADEB C=C(CC)[C@@H]1CCCNC1 72208061 OJUPAWICLIJIBN-SECBINFHSA-N 139.242 1.952 30 40 ADEB CC(=O)N1C[C@@H]2O[C@@H]2c2ccccc21 168215741 PVZVRIFPUOSVEQ-WDEREUQCSA-N 189.214 1.493 30 40 ADEB CCOC(=O)/N=C(/CC)OCC 210471855 AVCJTFOQXFHMIP-CLFYSBASSA-N 173.212 1.988 30 40 ADEB C=C[C@]1(C)C=COCCO1 953002148 DRDCELIPZBFEEJ-MRVPVSSYSA-N 140.182 1.492 30 40 ADEB CC(=O)/C=C/N1CCCCC1 5283359 RVNACKSOBLWFON-VMPITWQZSA-N 153.225 1.575 30 40 ADEB C=CC[N+]1(C)C[C@@H](C)/C(=N\O)C[C@H]1C 5340692 ZUWREXCVCPYHJP-LEDSSYFLSA-O 197.302 1.878 30 40 ADEB CC#CC[C@@H](O)CC 8737734 VOHBMHAELZLACG-ZETCQYMHSA-N 112.172 1.171 30 40 ADEB in-vitro CN(C)C[C@@H]1CCCC/C1=N\O 17780515 YGWRTJQWKSOLCF-VPOJCXOPSA-N 170.256 1.568 30 40 ADEB C=C(CNN)c1ccccc1C 19172465 KVCGUDDBACBWDB-UHFFFAOYSA-N 162.236 1.472 30 40 ADEB CS(=O)(=O)c1ccc([C@H]2CO2)cc1 22221267 MGRQDNBYYRNGDK-SECBINFHSA-N 198.243 1.161 30 40 ADEB in-vitro C=CCc1cccc([N+](=O)[O-])c1N 34589308 SBCUCTGDLIUQRC-UHFFFAOYSA-N 178.191 1.906 30 40 ADEB C#CC[C@H](O)c1ccccn1 39050238 NVDVCNWQHHSEGQ-VIFPVBQESA-N 147.177 1.138 30 40 ADEB in-vitro Cc1nc(C#N)c(C#N)nc1Cl 39336214 FMSRCHYXAOIQFU-UHFFFAOYSA-N 178.582 1.182 30 40 ADEB COC(=N)c1cccc(C#N)c1 43220558 HHKAEURJZHOIMS-UHFFFAOYSA-N 160.176 1.530 30 40 ADEB C=C(Cl)CN1CCC(CO)CC1 47958875 WXLFCQIZDCWHMJ-UHFFFAOYSA-N 189.686 1.443 30 40 ADEB N#Cc1cccnc1NC1CCC1 52211485 UWJAXOPMKUUYFO-UHFFFAOYSA-N 173.219 1.918 30 40 ADEB N#Cc1cnc(NC(=O)C2CC2)s1 56908283 XFOZQICXGJHUSU-UHFFFAOYSA-N 193.231 1.363 30 40 ADEB O=C1/C(=N\O)Cc2cc(F)ccc21 71289229 YROMJMAABBSDLY-FLIBITNWSA-N 179.150 1.395 30 40 ADEB N#Cc1ccc(/C=C\C(N)=O)cc1 96315763 VIRORPOMNGCYLX-WAYWQWQTSA-N 172.187 1.057 30 40 ADEB O=C(NO)c1ccoc1C(F)(F)F 217595000 XIVPHEPXNNEOIJ-UHFFFAOYSA-N 195.096 1.417 30 40 ADEB C#Cc1ccnn1C(C)C 238856636 WRMHUSXWNYQEMX-UHFFFAOYSA-N 134.182 1.445 30 40 ADEB NN=C1N=NC=C2C=CC=C[C@@H]21 299888762 WPBPIIQLGGMJCS-ZETCQYMHSA-N 160.180 1.351 30 40 ADEB CC(C)=CCOc1nccnc1C#N 1775974166 XPDDFLFZNTYRLF-UHFFFAOYSA-N 189.218 1.693 30 40 ADEB COc1ccc(NC(=O)CS)cc1 111789 NIVCBNLRTZSKJW-UHFFFAOYSA-N 197.259 1.564 30 40 ADEB C[C@H]1CCc2nc(C#N)c(N)nc2C1 1556716 JCGFYCUCLAJJPP-LURJTMIESA-N 188.234 1.055 30 40 ADEB CCCCCCC#CCO 2390307 XERDOEKKHDALKJ-UHFFFAOYSA-N 140.226 1.953 30 40 ADEB C=CC[C@H](NC[C@H](C)O)C(C)C 3882399 AMIFYBJJDWGDDG-UWVGGRQHSA-N 171.284 1.558 30 40 ADEB C#CCS(=O)(=O)c1ccc(C)cc1 5781555 ZKABKQMDZXMAMW-UHFFFAOYSA-N 194.255 1.402 30 40 ADEB C=C(C)C#C[C@@H](O)CC 5921919 DUDZQARPXNGCOB-QMMMGPOBSA-N 124.183 1.337 30 40 ADEB Oc1ccccc1/C=N/c1nnc[nH]1 18054005 BKYHBHVZLQLDIP-BJMVGYQFSA-N 188.190 1.261 30 40 ADEB Cc1nc(C2CC2)nc(S)c1C#N 20280906 TUNFRJXODIDATO-UHFFFAOYSA-N 191.259 1.823 30 40 ADEB N#CCc1ccc(OCC(=O)O)cc1 21969285 YMTHHVYLFBCCKS-UHFFFAOYSA-N 191.186 1.216 30 40 ADEB in-vitro COCCOc1ccc(C#N)cc1N 35674913 FSKGKIORYSMVEV-UHFFFAOYSA-N 192.218 1.166 30 40 ADEB in-vitro C[C@@H]1CCCC[C@@]12O[C@H]2C#N 37627490 BHXQVHJVMDGARN-HRDYMLBCSA-N 151.209 1.858 30 40 ADEB C#CC[C@@H](O)c1ccccn1 39050231 NVDVCNWQHHSEGQ-SECBINFHSA-N 147.177 1.138 30 40 ADEB in-vitro Cc1cc(N)nn1-c1cccc(C#N)c1 54404747 NKXKRLLDQYLLNO-UHFFFAOYSA-N 198.229 1.635 30 40 ADEB COC(=O)C#Cc1cc(C)ccc1C 70835222 YVOBXBORSMPPCW-UHFFFAOYSA-N 188.226 1.828 30 40 ADEB CC1CC(Cn2cc(C#N)cn2)C1 95093962 MJZUMOIBOSNGAW-UHFFFAOYSA-N 175.235 1.801 30 40 ADEB N#C[C@H]1C[C@H]2CCCCN2C1 101417280 SRWHNGQWKIVCCI-RKDXNWHRSA-N 150.225 1.384 30 40 ADEB in-vitro COc1cccc(O[C@H](C)[C@@H]2CO2)c1 256051061 HOISNUTWCXAIBT-KCJUWKMLSA-N 194.230 1.861 30 40 ADEB CC#CCSc1nccn1C 306919375 DPTFUFQEZSKFHF-UHFFFAOYSA-N 166.249 1.536 30 40 ADEB C=C[C@H](CO)OCC(CC)CC 2048407 AEUHPCRSKBRNOF-SNVBAGLBSA-N 172.268 1.986 30 40 ADEB CCc1c(C)[nH]c(NC(C)=O)c1C#N 4015330 QAPUFGPWNRAQHH-UHFFFAOYSA-N 191.234 1.716 30 40 ADEB O=C(O)c1cc2c(o1)CCC/C2=N\O 4856037 RSOVEXHEJLZMQS-UXBLZVDNSA-N 195.174 1.492 30 40 ADEB C#CCN1C[C@@H](C)/C(=N/O)C[C@H]1C 20790838 FZDDAQVLCVGNHV-CMDNNSEDSA-N 180.251 1.180 30 40 ADEB CCOC(=O)[C@@H]1[C@@H](C=O)C1(C)C 39168368 ZFZXRNVTYVRULM-RQJHMYQMSA-N 170.208 1.021 30 40 ADEB in-vitro CN(C)/C=C\C(=O)c1ccccn1 100255774 BWERGHWJEBQNQV-VURMDHGXSA-N 176.219 1.340 30 40 ADEB CC#C[C@@](C)(O)C(C)C 3848399 FJSWYECSNJBPHK-MRVPVSSYSA-N 126.199 1.417 30 40 ADEB CC(C)=NOCCC#N 4403476 LFPAFYBFNOATLP-UHFFFAOYSA-N 126.159 1.312 30 40 ADEB CCO[C@@H]1C(=O)C=CO[C@H]1C(C)C 5521232 USMRDFLYZCJCKX-VHSXEESVSA-N 184.235 1.529 30 40 ADEB N#C[C@@H](N)c1cccc(Cl)c1 20173839 MHUPYXJSGAMNFY-MRVPVSSYSA-N 166.611 1.863 30 40 ADEB in-vitro O=C[C@H]1CCCN(CC2CC2)C1 54218711 FVNMKMIJUVOUPH-JTQLQIEISA-N 167.252 1.307 30 40 ADEB C#Cc1ccc2c(c1)OCCO2 58626270 HITCZQWRMRQZGQ-UHFFFAOYSA-N 160.172 1.439 30 40 ADEB O=C[C@@H]1C[C@H]1C1CC1 81174351 NOJDZTJKRLSDSN-BQBZGAKWSA-N 110.156 1.231 30 40 ADEB Cc1nc(C#N)sc1C 83267547 ZQCVWNPIDGVSCV-UHFFFAOYSA-N 138.195 1.632 30 40 ADEB CCc1ccccc1C#C[C@@H](C)O 95632121 OHIJWGBBKFSSBS-SNVBAGLBSA-N 174.243 1.981 30 40 ADEB C#Cc1ccc(O)cc1OC 104147089 LRVZXJSRNTXMLC-UHFFFAOYSA-N 148.161 1.382 30 40 ADEB C#Cc1ccc(NC(C)(C)C)nn1 217471018 REUDZXKXWUIEJE-UHFFFAOYSA-N 175.235 1.668 30 40 ADEB CCOC(=O)[C@@H](C#N)CC(C)C 1723602 XOHIDSSTBKHCPY-MRVPVSSYSA-N 169.224 1.735 30 40 ADEB CCCCCOC[C@H]1CO1 1730918 IQCASZIDTNHBIW-QMMMGPOBSA-N 144.214 1.592 30 40 ADEB C=CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 12403077 HOADZLUEDQUBQV-IUCAKERBSA-N 193.246 1.348 30 40 ADEB N#Cc1ccc2c(c1)CCC(=O)C2 16083128 VFYXRPRIMUJTPO-UHFFFAOYSA-N 171.199 1.616 30 40 ADEB c1cc2c(c([C@H]3CO3)c1)CCO2 34049657 JQDKKMRQDFLAMW-SNVBAGLBSA-N 162.188 1.693 30 40 ADEB Cn1nc(C(F)(F)F)cc1C#N 72209512 XBARUPGRNLJVHK-UHFFFAOYSA-N 175.113 1.311 30 40 ADEB N#CC[C@@H]1CC2=C(CCCC2=O)O1 83250312 VNXMPJTYZMASBD-SSDOTTSWSA-N 177.203 1.696 30 40 ADEB in-vitro O=[N+]([O-])c1ccccc1OCCS 87078603 HWXUWUAEYCZPNQ-UHFFFAOYSA-N 199.231 1.903 30 40 ADEB N#Cc1c[cH-]c(C#N)c1C#N 100714106 YWEOCKCNBFUCFS-UHFFFAOYSA-N 140.125 1.021 30 40 ADEB COc1cc(O)c(/C=N/O)c(OC)c1 104272351 DADHSXAPFNBEPP-BJMVGYQFSA-N 197.190 1.218 30 40 ADEB COc1cc(F)c(CC=O)c(F)c1 104462888 BGQWOBVTNIWUDA-UHFFFAOYSA-N 186.157 1.715 30 40 ADEB N#Cc1ccc(CSCCO)cc1 3321846 JSRFOHDSDWVFHF-UHFFFAOYSA-N 193.271 1.784 30 40 ADEB CC(=O)c1sc(O)c(C#N)c1C 4205824 ZGOZJDITBOCFPV-UHFFFAOYSA-N 181.216 1.836 30 40 ADEB N/N=C/c1cccc(Cl)c1 5756915 UWOUMSRAKRIWOA-BJMVGYQFSA-N 154.600 1.633 30 40 ADEB C[C@H]1CC=CC1=O 18208228 OOJIJAGFQCKGCL-YFKPBYRVSA-N 96.129 1.152 30 40 ADEB N/C(Cc1ccccc1Cl)=N\O 19269155 OEHLAWFHUYIZSH-UHFFFAOYSA-N 184.626 1.629 30 40 ADEB in-vitro O=C[C@@H]1CCCCCC1=O 23704448 NRWWBIUKYXKRGS-ZETCQYMHSA-N 140.182 1.335 30 40 ADEB N#Cc1ccccc1CSC(=N)N 27986569 YAHINWSRTLILGF-UHFFFAOYSA-N 191.259 1.685 30 40 ADEB in-vitro C(C[C@H]1CO1)C[C@H]1O[C@H]1C[C@@H]1CO1 95811664 HMEICDIGPORGFI-JLIMGVALSA-N 184.235 1.112 30 40 ADEB Cc1cc2ccc(C#N)nc2[nH]1 96321079 SCUVFDAQEYVUQL-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB N#C[C@H]1[C@@H]2C[C@H]3C[C@H](C2)C(=O)[C@@H]1C3 100017942 CIDMJAUKOQQHLO-CHHOWFRJSA-N 175.231 1.761 30 40 ADEB Cc1cc(C)c(C=NO)[nH]1 257354128 VWOHSPQDRJTPSN-UHFFFAOYSA-N 138.170 1.440 30 40 ADEB CCC[N+](C)(C)CCC#N 1720076 AQGQHHXKSWLURK-UHFFFAOYSA-N 141.238 1.386 30 40 ADEB CCCC[n+]1cccc(C#N)c1 1723776 ZUEBXEMPERSGRG-UHFFFAOYSA-N 161.228 1.646 30 40 ADEB C#CCNC(=O)c1ccccc1Cl 32678792 CKFUCJZCEMJFTD-UHFFFAOYSA-N 193.633 1.703 30 40 ADEB O=C(O)CC#Cc1ccccc1 33505864 ADDXPYNQJQNEPZ-UHFFFAOYSA-N 160.172 1.513 30 40 ADEB in-vitro C#Cc1cn(CC)nc1C 72339680 IZIMZOKZTNLMRM-UHFFFAOYSA-N 134.182 1.193 30 40 ADEB C#C[C@@](C)(OCCO)c1ccccc1 95611858 ZRIBPAOZAPHFQJ-GFCCVEGCSA-N 190.242 1.544 30 40 ADEB Cc1cccc([C@@H](CC#N)NN)c1 104563494 XDFMPFGPGCWVII-SNVBAGLBSA-N 175.235 1.413 30 40 ADEB Cc1ccccc1[C@H]1CNC[C@H]1C#N 238496371 RXDAAHFSLWKOBN-PWSUYJOCSA-N 186.258 1.822 30 40 ADEB C[N+]1(C)C[C@H]2CCCC[C@H]1C2=O 1717427 GWJUMRWPHNKZPC-BDAKNGLRSA-N 168.260 1.204 30 40 ADEB N#CC[C@H]1CCCC1=O 1768274 NTBRBVDWJQGNBR-ZCFIWIBFSA-N 123.155 1.269 30 40 ADEB C[C@@]12C[C@@H](C#N)CC[C@@H]1O2 4783014 CMDWVFWAHLKHKJ-BIIVOSGPSA-N 137.182 1.468 30 40 ADEB N/C(Cc1c(F)cccc1F)=N\O 6453052 BQXGBLWXGGQQBB-UHFFFAOYSA-N 186.161 1.254 30 40 ADEB COc1ccccc1[C@@H](C#N)N(C)C 19934277 RECARRVGJAKPSP-SNVBAGLBSA-N 190.246 1.821 30 40 ADEB C#CC(C)(C)NC(C)(C)C#C 22078334 IXWOSGPCLPGRMP-UHFFFAOYSA-N 149.237 1.400 30 40 ADEB C#CCCC(C)(C)O 34596142 HBDIAYVNLDXHSZ-UHFFFAOYSA-N 112.172 1.171 30 40 ADEB C#Cc1cc(OC)c2c(c1)OCO2 65336735 QKTVSIFOMSLCAY-UHFFFAOYSA-N 176.171 1.405 30 40 ADEB O=C1/C(=C\O)[C@H]2C=C[C@H]3C=C[C@H]1[C@H]32 104285360 QTYMCERUYGIAAK-CPFJFVBASA-N 174.199 1.615 30 40 ADEB COc1ccc(/N=C/N(C)C)cc1 17380869 KEHWKNJZSFYKEM-DHZHZOJOSA-N 178.235 1.917 30 40 ADEB CC(C)[C@]1(C)CO1 32155606 JATXAMXFNMUGBL-LURJTMIESA-N 100.161 1.431 30 40 ADEB in-vitro N#Cc1ccc([C@@H]2NCCS2)cc1 34484656 BSLYORCAGNIGOR-SNVBAGLBSA-N 190.271 1.893 30 40 ADEB in-vitro C[C@@H]1CN/C(=N/c2cccnc2)S1 35294261 QAZJMVYSMAMQDG-SSDOTTSWSA-N 193.275 1.794 30 40 ADEB in-vitro N#Cc1ccc(F)c(C(=O)O)c1F 75927053 OJCKPWOBQFQMAA-UHFFFAOYSA-N 183.113 1.535 30 40 ADEB C[C@]12CN(N)[C@]3(C#N)C[C@H]1CC[C@]23C 95611347 KOBZMOTXVJXKAM-YTWAJWBKSA-N 191.278 1.264 30 40 ADEB CC[C@](Cl)(C#N)S(=O)(=O)CC 96522098 SDIPDHKNGXESOF-ZCFIWIBFSA-N 195.671 1.290 30 40 ADEB ON=Cc1cccc(F)c1O 257352561 MAAJZZAUYFIIQD-UHFFFAOYSA-N 155.128 1.339 30 40 ADEB CC[C@@H]1CCCCN1CC#N 19852147 RXHHVICXMRATAH-SECBINFHSA-N 152.241 1.774 30 40 ADEB in-vitro C/C(=N\N)c1cccc(O)c1 38548926 USMISKWPNHPNQE-UXBLZVDNSA-N 150.181 1.075 30 40 ADEB in-vitro C1=C[C@H]2C3C1C=C[C@@H]3[C@H]1O[C@@H]21 43761836 PJERZLSMZRIHRP-KIRHJRJHSA-N 146.189 1.372 30 40 ADEB C#CC[C@@](C)(O)c1ccccc1 63076714 PLUHTHABGAEVIL-LLVKDONJSA-N 160.216 1.917 30 40 ADEB N#Cc1ccc(OCC(F)F)nc1 84425414 OZYSXUHCBUCOJY-UHFFFAOYSA-N 184.145 1.597 30 40 ADEB CN1[C@@H]2CC[C@@H]1CC(=NO)C2 100003779 QOAKBKOUXFNSEM-HTQZYQBOSA-N 154.213 1.073 30 40 ADEB CCOC(=O)[C@H](C#N)C(=O)C(C)(C)C 100267141 WSKGBCHUUWUBIC-SSDOTTSWSA-N 197.234 1.304 30 40 ADEB NCCC/C(=N/O)c1ccccc1 100388448 XXFTWOLXDXMNKL-BENRWUELSA-N 178.235 1.604 30 40 ADEB CC1(C)CC[C@@H]2O[C@H]2C1 100458813 WXICLKYYGYQIGX-BQBZGAKWSA-N 126.199 1.964 30 40 ADEB in-vitro COC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@@H]2C#N 1857794620 FHCNTUMJRYXXPY-RGOKHQFPSA-N 193.246 1.735 30 40 ADEB CCC/C=C(/C(C)=O)C(=O)OCC 1600433 YCFIMPXZYSZJBO-CLFYSBASSA-N 184.235 1.865 30 40 ADEB CCN(C(C)=O)c1ccccc1C#N 1722116 NCRYEVZAXNVBEX-UHFFFAOYSA-N 188.230 1.931 30 40 ADEB C#CCN(C)C(=O)Nc1ccccc1 1734858 DKQSHNPCLHEFSL-UHFFFAOYSA-N 188.230 1.784 30 40 ADEB COc1cccc(COC[C@@H]2CO2)c1 3389652 LLMPTTXLKBKWGL-LLVKDONJSA-N 194.230 1.611 30 40 ADEB in-vitro C[C@H](CS)CCS 5420301 JMCFBCWREVSFFF-YFKPBYRVSA-N 136.285 1.872 30 40 ADEB COCCOc1ccc(C#N)cc1F 36886820 CQPBGHVFFOEPSE-UHFFFAOYSA-N 195.193 1.723 30 40 ADEB in-vitro N#CCc1ccc(O)cc1F 83593239 BCEXVYQBDAAWHK-UHFFFAOYSA-N 151.140 1.597 30 40 ADEB C/C(=N/O)[C@@H]1/C(=N\O)C[C@@H]2[C@@H]1C2(C)C 229145739 HZNCCVUDDGMZDN-GJDAITLFSA-N 196.250 1.959 30 40 ADEB ON=C1CCCc2cccnc21 301054615 CDBBPOISMDNVNQ-UHFFFAOYSA-N 162.192 1.596 30 40 ADEB CO/N=C/c1cccnc1 1582120 GQLLRLPUDFPEDY-RMKNXTFCSA-N 136.154 1.062 30 40 ADEB N/N=C/c1c[nH]c2ccccc12 3121295 OTYGWWHMSJZFID-WUXMJOGZSA-N 159.192 1.461 30 40 ADEB N#C[C@H]1CC(=O)OC12CCCCC2 4728779 NNZWSEMPKDCORE-MRVPVSSYSA-N 179.219 1.776 30 40 ADEB C#C[C@@H](O)c1ccccc1C 34478129 BBCJAMLQYKNHHM-SNVBAGLBSA-N 146.189 1.662 30 40 ADEB O=C(NC[C@@H]1CO1)Nc1ccccc1 95096824 WQUXOVIOPBPVLQ-SECBINFHSA-N 192.218 1.207 30 40 ADEB CCN1C[C@@H](C#N)Oc2ccccc21 96509745 DRSZNHKBEQOGGJ-SECBINFHSA-N 188.230 1.797 30 40 ADEB C=C[C@@H](C)N1CCC1 150221483 HLVBPCDMSGYREJ-SSDOTTSWSA-N 111.188 1.267 30 40 ADEB C#CCCCCNC1CSC1 388047136 VDQUQWOOOGIYQS-UHFFFAOYSA-N 169.293 1.495 30 40 ADEB Cc1ccccc1-c1nnn(CC#N)n1 414724 DUHOZNAFLFXSIH-UHFFFAOYSA-N 199.217 1.172 30 40 ADEB C[C@@H](Oc1ccccc1C#N)C(=O)O 12879510 YLFLLMBBLIDQNI-SSDOTTSWSA-N 191.186 1.410 30 40 ADEB in-vitro N#C[C@H](N)c1ccsc1 21950032 JGVBAZCHRMIVLP-LURJTMIESA-N 138.195 1.271 30 40 ADEB in-vitro C=CCOc1cc([N+](=O)[O-])ccc1O 38846708 HJHBFZRRZKZOTE-UHFFFAOYSA-N 195.174 1.865 30 40 ADEB N#Cc1cc(Cl)c([N+](=O)[O-])cc1N 90563058 LNXVDIDFFKBRLZ-UHFFFAOYSA-N 197.581 1.702 30 40 ADEB COc1ccc(F)cc1C#C[C@@H](C)O 95633654 NMYSHKVPTBFOKZ-MRVPVSSYSA-N 194.205 1.567 30 40 ADEB CN1C[C@H](C=O)c2ccccc21 138493747 BPNDNIJCWZBABN-MRVPVSSYSA-N 161.204 1.419 30 40 ADEB C#Cc1cc(C(=O)O)cc(F)c1OC 675050788 YVJQXRJGOBPSGJ-UHFFFAOYSA-N 194.161 1.514 30 40 ADEB C1=C[C@@H]2C[C@H]1C[C@H]2[C@@H]1CO1 1690668 OPRBIXRROSYFNV-KDXUFGMBSA-N 136.194 1.597 30 40 ADEB O=C1C=CC(=O)c2cnccc21 1708119 CUPFSRUOCULQSY-UHFFFAOYSA-N 159.144 1.017 30 40 ADEB C/C(=N/N)C(C)(C)C 16923745 HQEFLSCEXXFMQV-YVMONPNESA-N 114.192 1.367 30 40 ADEB C=C1CCO[C@@H](C)C1 82762041 VTBSDTXMEGMIBE-ZETCQYMHSA-N 112.172 1.742 30 40 ADEB N#Cc1ccc(-n2ccnc2)cc1O 90567477 FVLZKMQMAWCXSQ-UHFFFAOYSA-N 185.186 1.450 30 40 ADEB CC(C)n1ncc(C#N)c1[N+](=O)[O-] 1548918676 CAUJYKSGZAHPFE-UHFFFAOYSA-N 180.167 1.244 30 40 ADEB O/N=C/c1c(F)ccc(F)c1F 1857787646 ZMLPEVUNUQTJOW-QDEBKDIKSA-N 175.109 1.912 30 40 ADEB N#CCC(=O)c1cccc2c1OCO2 1857794010 TVIKUUUHXNEBHK-UHFFFAOYSA-N 189.170 1.512 30 40 ADEB CCOc1ccc(OC[C@H]2CO2)cc1 4200167 RXBYVUJCNJKSEO-NSHDSACASA-N 194.230 1.863 30 40 ADEB in-vitro SC[C@@H]1CCCO1 5282954 HZEQZXCNBJSQCS-YFKPBYRVSA-N 118.201 1.095 30 40 ADEB in-vitro N#C[C@@H](CO)Cc1cccs1 63064092 VLGGRPUWGPUWSJ-ZETCQYMHSA-N 167.233 1.423 30 40 ADEB in-vitro CCN(CC)C(=O)C1(C#N)CC1 87671532 FPNVCPCAWYHKTJ-UHFFFAOYSA-N 166.224 1.159 30 40 ADEB O=C1C=CCC=C1 104111904 WGHKKEJHRMUKDK-UHFFFAOYSA-N 94.113 1.072 30 40 ADEB O=C1c2ccccc2OC[C@H]1/C=N\O 104273123 PPZNTUXBLVDDKW-VWJVTLSUSA-N 191.186 1.338 30 40 ADEB COC1=C(Cl)C(=O)CCC1 150145319 HABIZGZDPQTGMC-UHFFFAOYSA-N 160.600 1.836 30 40 ADEB N#C[C@H]1CCO[C@@H]1C(F)F 225755123 CLPRIAUHUKWCNX-UHNVWZDZSA-N 147.124 1.180 30 40 ADEB C=CCn1ccn(C)c1=S 1574716 DAELGZSZJLJMSN-UHFFFAOYSA-N 154.238 1.742 30 40 ADEB C/C(=N/N(C)C)c1ccc(C#N)cc1 5124553 AAKWREIJOLMFCX-LCYFTJDESA-N 187.246 1.844 30 40 ADEB CC[C@H](O)C#CC(F)(F)F 5467588 PPPKFENWHORJHM-YFKPBYRVSA-N 152.115 1.323 30 40 ADEB CC(=O)/C=C\c1ccccc1O 12433008 OIKUPYQBJLSNAS-SREVYHEPSA-N 162.188 1.994 30 40 ADEB CN(C)[C@H](C#N)c1ccco1 19619931 BEWJBWOTPJWGOX-SSDOTTSWSA-N 150.181 1.406 30 40 ADEB O=C[C@@H]1Cc2ccccc2O1 21992592 JYVISNVMXVDFES-QMMMGPOBSA-N 148.161 1.189 30 40 ADEB COC(=O)C#Cc1cc(C)cc(C)c1 70835464 RHTBOPRUCGWPBR-UHFFFAOYSA-N 188.226 1.828 30 40 ADEB CC[C@@](Cl)(C#N)S(=O)(=O)CC 96522096 SDIPDHKNGXESOF-LURJTMIESA-N 195.671 1.290 30 40 ADEB N#C[C@@H]1CCC(F)(F)C1 97439044 STKFQATVJLFZCG-RXMQYKEDSA-N 131.125 1.945 30 40 ADEB in-vitro CCCn1cc(C=O)cc1C#N 225298881 GUEULLQSYNSQCY-UHFFFAOYSA-N 162.192 1.582 30 40 ADEB CN(C[C@H]1CO1)c1ccccc1 1681472 NEKXUGUSHFDYLZ-JTQLQIEISA-N 163.220 1.522 30 40 ADEB Oc1ccc([C@H]2CO2)cc1 6093289 BZENRVUXKMEUBO-MRVPVSSYSA-N 136.150 1.464 30 40 ADEB in-vitro CC(C)(C#N)c1cnccn1 25336435 MCRYYQVFAOPTTH-UHFFFAOYSA-N 147.181 1.278 30 40 ADEB C#Cc1ccc(F)c(N)c1 39325989 NTSDAICHQULLSI-UHFFFAOYSA-N 135.141 1.389 30 40 ADEB COCC/N=C(\N)SCC(C)C 60943064 KPCLIBAMTRIJSE-UHFFFAOYSA-N 190.312 1.337 30 40 ADEB CCn1cc(Cl)c(C#N)n1 96524372 AUWAALQQYOYKCD-UHFFFAOYSA-N 155.588 1.428 30 40 ADEB C=C(C)[C@H]1CC(=O)[C@@]2(C)O[C@@H]2C1 105204780 YGMNGQDLUQECTO-FXBDTBDDSA-N 166.220 1.699 30 40 ADEB N#CCN(CC#N)Cc1ccccc1 141743839 XGGCCZTWTQDLQH-UHFFFAOYSA-N 185.230 1.536 30 40 ADEB in-vitro N#C[C@@H]1C[C@H](O)C[C@H](C(F)(F)F)C1 242718380 XLVQGZUMOVTDSF-XVMARJQXSA-N 193.168 1.849 30 40 ADEB N#Cc1cccc2c(C=O)ccnc12 1526833 RCNLPHOHKLDCPU-UHFFFAOYSA-N 182.182 1.919 30 40 ADEB C=C(COC(=O)/C=C/C)C(=O)OCC 1574100 SXOSGKPKNFWACX-GQCTYLIASA-N 198.218 1.225 30 40 ADEB O=C1C=CC(=O)[C@@H]2[C@@H]3C[C@H]4C=C[C@]43[C@@H]12 4726937 DFDPVKWULQULHS-YZZXSTGZSA-N 186.210 1.133 30 40 ADEB C[C@H](C#N)C(=O)C(C)(C)C 6032415 YZYCNKBQLMRDMT-ZCFIWIBFSA-N 139.198 1.761 30 40 ADEB in-vitro CCCn1cc(/C(C)=N\O)c(C)n1 13625286 XBWYVPGMSQEDCQ-FLIBITNWSA-N 181.239 1.800 30 40 ADEB CCOc1ccc(C#N)cc1N 26838176 DVPQVOPYTZSSMA-UHFFFAOYSA-N 162.192 1.539 30 40 ADEB in-vitro CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\N 33849050 WBNRGDQZHBTRKB-MHRGXWCGSA-N 179.263 1.854 30 40 ADEB N#Cc1cc(F)cc(F)c1C=O 75926989 DOHGLYGSEHJPOE-UHFFFAOYSA-N 167.114 1.649 30 40 ADEB N#Cc1c(F)cc(NN)cc1F 96675737 GTNUSFDVSGCWFY-UHFFFAOYSA-N 169.134 1.122 30 40 ADEB CSC(=N/O)/C(=N\O)SC 104213199 RIVVKXGSPZGDFF-GGWOSOGESA-N 180.254 1.288 30 40 ADEB N#C[C@H]1CC(=O)c2ccccc2C1=O 104225981 LGPGMCJXBVJZKO-SSDOTTSWSA-N 185.182 1.595 30 40 ADEB C[C@@H]1C[C@@](C)(C=O)CC1=O 217889403 JYTNZRTWFUFBIC-HTRCEHHLSA-N 140.182 1.191 30 40 ADEB COc1ccc([C@H](C)C=O)cc1 1680787 JDZPCXLQZLJIPR-MRVPVSSYSA-N 164.204 1.998 30 40 ADEB in-vitro C#C[C@@H](C(C)C)N(CCO)CCCC 1710097 UGLIVKQHLHWWFR-LBPRGKRZSA-N 197.322 1.739 30 40 ADEB CCNC(=O)N=C1SCCS1 1736458 XWJPVPQJQALSPG-UHFFFAOYSA-N 190.293 1.552 30 40 ADEB C#CCOc1ccc(C(=O)O)cc1 3164279 HRFYYZJGIFWLQF-UHFFFAOYSA-N 176.171 1.397 30 40 ADEB in-vitro O=C1C=C(O)CCC1 3860300 FXYSLMWUJOJBBA-UHFFFAOYSA-N 112.128 1.181 30 40 ADEB CO/N=C/c1c(C)nc2ccccn12 12623827 QLPQYTUNXUXRJR-YRNVUSSQSA-N 189.218 1.623 30 40 ADEB C=CCn1cccc1 14684330 JHFNJRVFKOQALR-UHFFFAOYSA-N 107.156 1.674 30 40 ADEB C=CCOc1ccc(/C=[N+](\C)[O-])cc1 16051350 KYTLKZGIKJRJRL-FMIVXFBMSA-N 191.230 1.810 30 40 ADEB N#Cc1cc2sccc2nc1N 39929722 VKHITFIPPGPDSB-UHFFFAOYSA-N 175.216 1.750 30 40 ADEB in-vitro O=CCc1cccc([N+](=O)[O-])c1 70234657 KBHVOPHKSRVNIV-UHFFFAOYSA-N 165.148 1.336 30 40 ADEB CC(C)(C)OC(=O)NCC[C@@H]1CO1 107132700 AGXXALHNKAMKSX-SSDOTTSWSA-N 187.239 1.300 30 40 ADEB in-vitro ON=Cc1ccc(F)cc1O 257354604 YTEUPNSPFUDNBK-UHFFFAOYSA-N 155.128 1.339 30 40 ADEB N#CCc1cc2cc(N)ccc2[nH]1 259953466 CHJJFDRTCMELDF-UHFFFAOYSA-N 171.203 1.816 30 40 ADEB C[C@]1(c2ccccc2)O[C@@H]1C#N 162226 QCAMDQRKWIVWKA-NXEZZACHSA-N 159.188 1.824 30 40 ADEB COC(=O)OCC#Cc1ccccc1 1869928 SRNHOYLAGIHMRJ-UHFFFAOYSA-N 190.198 1.821 30 40 ADEB N#CCCN1CCCSC1=S 5048883 XOSKXGSVHKYPFI-UHFFFAOYSA-N 186.305 1.624 30 40 ADEB CC1=C[C@@H](O)[C@@H](C(C)C)CC1=O 14488013 ZFUJCNJIGDBFEP-PSASIEDQSA-N 168.236 1.539 30 40 ADEB biogenic,in-vitro C[C@@]12CCC(=O)C(O)=C1CCC2=O 17193936 FTGPWWMNIMWCRA-SNVBAGLBSA-N 180.203 1.531 30 40 ADEB C[C@H]1C[C@H](C)CN(CC#N)C1 19474705 KEHLLCJFZXAPCW-IUCAKERBSA-N 152.241 1.488 30 40 ADEB in-vitro CCOC(=O)C[C@H](C)S 33975163 FPBCNQQYLDBWMH-YFKPBYRVSA-N 148.227 1.258 30 40 ADEB endogenous,in-man C=CCN1CCNCc2cccnc21 96260845 BCCFEFITSKCBHQ-UHFFFAOYSA-N 189.262 1.177 30 40 ADEB C=C(C)/C=N\O 100585995 RNQUXGAIVHPEHC-HYXAFXHYSA-N 85.106 1.023 30 40 ADEB CN(C)C[C@H]1CCCC/C1=N/O 102933797 YGWRTJQWKSOLCF-SREPSJJZSA-N 170.256 1.568 30 40 ADEB N#CCn1cnc(Cl)c1Cl 160929 FZUIQPFFPQTJHU-UHFFFAOYSA-N 176.006 1.713 30 40 ADEB c1nncn1N=C1CCCCCC1 296530 WUKLXKBMAFRNKC-UHFFFAOYSA-N 178.239 1.836 30 40 ADEB COc1ccc([C@H](O)CC#N)cc1 5640101 HQMWYPRJRGJPJV-SNVBAGLBSA-N 177.203 1.642 30 40 ADEB N#CCC[C@H]1CCCCO1 34407647 BQXASVKKJVHYGI-MRVPVSSYSA-N 139.198 1.859 30 40 ADEB in-vitro Cc1occc1CC#N 72207130 XYOBCWUNOCNKFK-UHFFFAOYSA-N 121.139 1.654 30 40 ADEB C=C(C)[C@H]1CCCNC1 72208050 XNWCKWISJHICBU-QMMMGPOBSA-N 125.215 1.562 30 40 ADEB Cn1ccc2ccc(C#N)cc2c1=O 95628778 RPXSSXBHCRCPPK-UHFFFAOYSA-N 184.198 1.410 30 40 ADEB C1[C@H]2C[C@H]3O[C@@H]3C[C@@H]12 101046388 SAKHFEFBWLXIEX-XZBKPIIZSA-N 110.156 1.184 30 40 ADEB O=C(O)C1CCC(=NO)CC1 143996179 YGGSWHOOXUQDME-UHFFFAOYSA-N 157.169 1.091 30 40 ADEB C=C(C)C[C@@H]1CCNC1=O 157257027 DNNHUOPMASKGSO-ZETCQYMHSA-N 139.198 1.089 30 40 ADEB Cc1nc(Cl)c(C#N)c(C)c1N 1690940 RPRGFOOFJMWOOI-UHFFFAOYSA-N 181.626 1.806 30 40 ADEB COc1ccc(CC#N)cc1F 2390021 OFCMGCZEFVKTAN-UHFFFAOYSA-N 165.167 1.900 30 40 ADEB in-vitro N#C[C@H]1O[C@@H]1c1cccnc1 13213076 FBDWXBCIBFZIIV-HTQZYQBOSA-N 146.149 1.045 30 40 ADEB O=CCCc1ccncc1 19682808 VDAPLJNLRIKFQC-UHFFFAOYSA-N 135.166 1.213 30 40 ADEB in-vitro N#CC[C@@H](O)c1cccc(O)c1 95636939 BSJHQJLGKJHPTJ-SECBINFHSA-N 163.176 1.339 30 40 ADEB CC1(C)NCCC[C@H]1C#N 95698511 YFAHROZGWJCZPN-ZETCQYMHSA-N 138.214 1.288 30 40 ADEB in-vitro N#Cc1cccc(C2(N)CCC2)c1 95763498 WCFJXBIEYYVHNA-UHFFFAOYSA-N 172.231 1.896 30 40 ADEB CC(C)CN1CCC[C@H]1C=O 217551501 XDMKDTXPZPYCOH-VIFPVBQESA-N 155.241 1.306 30 40 ADEB C/[N+]([O-])=C/c1cccs1 337382 MMSMKZBPIYNXKA-ALCCZGGFSA-N 141.195 1.307 30 40 ADEB C#Cc1cccc(C(C)=O)c1 2541492 UVDLFLCDFUZLBZ-UHFFFAOYSA-N 144.173 1.871 30 40 ADEB in-vitro C=CCOCCCOC(=O)C(=C)C 2571907 VTPQJFCQKHYNAE-UHFFFAOYSA-N 184.235 1.698 30 40 ADEB N#C[C@@H]1CC(=O)OC12CCCCC2 4728778 NNZWSEMPKDCORE-QMMMGPOBSA-N 179.219 1.776 30 40 ADEB O=Nc1ccc(O)c(/C=N\O)c1 8580636 PFVQEGGNKQIDDS-YWEYNIOJSA-N 166.136 1.598 30 40 ADEB Cc1ccc2[nH]c(=O)c(C#N)cc2c1 11956327 GFECWNWVPIBMNP-UHFFFAOYSA-N 184.198 1.708 30 40 ADEB CN(C)CC/C(=N/O)c1ccccc1 12398021 AUKXQJSFWYBVFB-QXMHVHEDSA-N 192.262 1.817 30 40 ADEB Cc1cc(/N=C/N(C)C)on1 12410167 NAHRAQHOJNJXSZ-VMPITWQZSA-N 153.185 1.204 30 40 ADEB CC[C@H](C)NCCC#N 19736856 RZEBBRPGHWEYBX-ZETCQYMHSA-N 126.203 1.288 30 40 ADEB in-vitro N/C(S)=N/N=C\c1ccccc1F 19912109 AAVLMTXPFUGOSG-WZUFQYTHSA-N 197.238 1.404 30 40 ADEB C=CC[C@]1(C(C)=O)CCOC1=O 39072372 BOMHYQNWTSAVMT-SECBINFHSA-N 168.192 1.085 30 40 ADEB in-vitro Cc1ccc(CC=O)cc1F 43502279 YKFMGASNEUDGNH-UHFFFAOYSA-N 152.168 1.876 30 40 ADEB CC(C)(C=O)c1ccncc1 84328119 OKNKTICXHOFSKZ-UHFFFAOYSA-N 149.193 1.558 30 40 ADEB N#Cc1ccc(Br)c(O)n1 98179775 XAOJFQXRFSUQMB-UHFFFAOYSA-N 199.007 1.421 30 40 ADEB CCN(CC)[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100965920 MZIMVNIJOHGTKW-UGNNQZMCSA-N 196.294 1.957 30 40 ADEB NC(=S)N/N=C/[C@H]1C[C@H]2C=C[C@H]1C2 230322076 ABOILEKHMIPKMN-WLQCJXNWSA-N 195.291 1.018 30 40 ADEB C=C[C@H]1CNCC[C@H]1CC(=O)OCC 1598852 QPGDCJOLZVWGMX-UWVGGRQHSA-N 197.278 1.351 30 40 ADEB N#CCC(=O)N1CCCCCC1 3772151 RQFYTYZQYOWZRM-UHFFFAOYSA-N 166.224 1.303 30 40 ADEB C#CCNC(=O)c1ccc(C)cc1C 13020870 HKQZZSLYWCCVHW-UHFFFAOYSA-N 187.242 1.666 30 40 ADEB C#CCOc1cccc(C#N)c1 19474373 HROAIHLPIWAREZ-UHFFFAOYSA-N 157.172 1.570 30 40 ADEB in-vitro N#CCCSc1nnnn1C1CC1 19847654 PSYHFFPNEBXHEN-UHFFFAOYSA-N 195.251 1.014 30 40 ADEB COC(=O)c1c(Cl)cccc1C#N 34376695 YLBVLTKOJXVEJV-UHFFFAOYSA-N 195.605 1.998 30 40 ADEB C#CCOc1ccc([C@@H](C)O)cc1 35626418 XNUBHWKDHQFGOM-SECBINFHSA-N 176.215 1.752 30 40 ADEB in-vitro CC(C)OC(=O)CCS 44076041 XPVDFJPXADVZEN-UHFFFAOYSA-N 148.227 1.258 30 40 ADEB in-vitro N#Cc1ccc2c(=O)cc[nH]c2c1 49582014 RLPFPQFPWYYNOP-UHFFFAOYSA-N 170.171 1.400 30 40 ADEB N#C[C@H]1CCCC[C@@H]1N 52899551 RVGOKHBYNZPVGI-RQJHMYQMSA-N 124.187 1.027 30 40 ADEB Cc1nc(Cl)c(C#N)cc1N 75555629 HWNXQUOYDBXUEU-UHFFFAOYSA-N 167.599 1.497 30 40 ADEB COc1ccc2c(/C=N/O)c[nH]c2c1 83294329 RUFCMUCDSJSFHP-WUXMJOGZSA-N 190.202 1.985 30 40 ADEB O=CC(C=O)SCc1ccccc1 100612969 DSMBXUISKUJZGG-UHFFFAOYSA-N 194.255 1.686 30 40 ADEB in-vitro Fc1ccc(F)c2c1OC[C@H]1O[C@@H]21 104469351 GFTUYHBPDJBUON-HZGVNTEJSA-N 184.141 1.797 30 40 ADEB in-vitro C=C(CO)c1ccc(F)cc1F 34589088 JONDTFNGQQZTDO-UHFFFAOYSA-N 170.158 1.970 30 40 ADEB in-vitro C[C@@]1(C#N)CCCC(=O)C1 39038101 PSNUDZTXYBUGJI-MRVPVSSYSA-N 137.182 1.659 30 40 ADEB C=C(C)CN1CCC(O)CC1 41366894 VBUNSNULDRZBEB-UHFFFAOYSA-N 155.241 1.019 30 40 ADEB CN(C)/C=C\C(=O)c1cccnc1 100019045 MZLRFUCMBQWLNV-ALCCZGGFSA-N 176.219 1.340 30 40 ADEB C#CCOC(=O)C1CCCCC1 1569021 BZYXLKHBIYJITK-UHFFFAOYSA-N 166.220 1.743 30 40 ADEB C/C(CC(C)C)=N\NC(N)=S 13115333 GYKIDLIHFHUBMI-RMKNXTFCSA-N 173.285 1.242 30 40 ADEB CNCCOCc1ccc(C#N)cc1 51841652 DTGAYBIGQMKQTD-UHFFFAOYSA-N 190.246 1.294 30 40 ADEB in-vitro CC(C)(C#N)c1ccc(CN)cc1 95627272 MDSWWMUKRGXQRB-UHFFFAOYSA-N 174.247 1.946 30 40 ADEB N#C[C@@H]1NCCC[C@@]12CCCCO2 98209993 BKSFTLDFJCSXLI-UWVGGRQHSA-N 180.251 1.201 30 40 ADEB CO[C@@H](C)C[C@@H](C)C=O 146280710 AHRDTHMGWRODIC-RQJHMYQMSA-N 130.187 1.246 30 40 ADEB N#Cc1cncc(OCC2CC2)c1 252487477 HWOTXMZVVAMGPV-UHFFFAOYSA-N 174.203 1.742 30 40 ADEB [CH2]CCCCC/N=C\C#N 604938310 AUNQIHLDQIJKKS-NTMALXAHSA-N 137.206 1.975 30 40 ADEB N#Cc1cnc(Cl)c(N)c1Cl 686086364 DNNAYQGNCYNXQU-UHFFFAOYSA-N 188.017 1.842 30 40 ADEB C/C=C/C#Cc1cccc(=O)o1 1674392 UBJWZDDOVZMKOU-NSCUHMNNSA-N 160.172 1.567 30 40 ADEB CC(=O)O[C@H]1C(=O)C=C(C)CC1(C)C 5497552 PIJJANMPLRSMQN-JTQLQIEISA-N 196.246 1.863 30 40 ADEB O=C1/C(=N/O)C=Cc2ccccc21 5517400 YEXILJQLXICIPV-PKNBQFBNSA-N 173.171 1.726 30 40 ADEB CCC#CC[C@@H](O)CC 5767930 GGXQZVKQXYOPTF-QMMMGPOBSA-N 126.199 1.561 30 40 ADEB N#CCSc1ccc(N)cc1 16957717 CKCVIADFFKMFEQ-UHFFFAOYSA-N 164.233 1.884 30 40 ADEB N#CC1(N)CCCCCCC1 20282772 OIDFXMAGNWNQPL-UHFFFAOYSA-N 152.241 1.952 30 40 ADEB CC#Cc1ccc(C(=O)O)cc1 39066899 XBPVNJYEOFCIMB-UHFFFAOYSA-N 160.172 1.756 30 40 ADEB CC(=O)c1cc(C#N)cnc1C 39070972 MNDQFJBOYXJYRZ-UHFFFAOYSA-N 160.176 1.464 30 40 ADEB COc1cc(C#N)cc2c1OCCO2 43830317 MCHGSYDYFSYBBI-UHFFFAOYSA-N 191.186 1.338 30 40 ADEB O/N=C/c1cccc(-n2cccn2)c1 100126705 HKDKCFOJVTVDLF-XYOKQWHBSA-N 187.202 1.680 30 40 ADEB CCC/C(=N\O)C(=O)OCC 104254720 DQWMCYRFSUZYJX-SOFGYWHQSA-N 159.185 1.180 30 40 ADEB C=CCOC(=O)N1CCC(=O)C[C@@H]1C 2523061 ZZRNPBJRDDHTEN-QMMMGPOBSA-N 197.234 1.362 30 40 ADEB in-vitro C=C(C)COC[C@@]1(C)CO1 5426843 VJADISYNWFFUMN-QMMMGPOBSA-N 142.198 1.368 30 40 ADEB C=CCC(/C=C/CC)(C(=O)O)C(=O)O 5459405 CPVNSIXHGLVYQN-FNORWQNLSA-N 198.218 1.684 30 40 ADEB CCCC[C@@H](CC)C(=O)NO 6264575 OHMSHECKDPWUIC-SSDOTTSWSA-N 159.229 1.708 30 40 ADEB COc1ccc2c(c1)/C(=N\O)CCO2 41206143 KOFJBEHYDWRMNH-LUAWRHEFSA-N 193.202 1.656 30 40 ADEB N#CCc1cnc(Cl)nc1 44368546 NZEDFNIVFKOLIV-UHFFFAOYSA-N 153.572 1.196 30 40 ADEB N#CCc1ccn(-c2ccccc2)n1 61641178 IJNRBGYVKVGQMR-UHFFFAOYSA-N 183.214 1.938 30 40 ADEB C#CCCNC(=O)CCC=C 69791893 SVFKATVYEIQTKV-UHFFFAOYSA-N 151.209 1.092 30 40 ADEB C[C@@H]1CCCC[C@@H]1OS(C)(=O)=O 96379059 WQACUBIAIFEJIX-SFYZADRCSA-N 192.280 1.541 30 40 ADEB CC1=N/C(=N\O)C[C@H]2CCCN12 100473239 YUBHEUZQMFZNSJ-JAGWFPCYSA-N 167.212 1.061 30 40 ADEB CC(C)CN1CCC[C@@H]1C=O 217551413 XDMKDTXPZPYCOH-SECBINFHSA-N 155.241 1.306 30 40 ADEB CC(C)N1CC[C@]2(C)O[C@@H]2C1 242548857 LXBDRNPODFUHDN-BDAKNGLRSA-N 155.241 1.258 30 40 ADEB N#Cc1ccsc1[N+](=O)[O-] 334384 OKTNJZDGVBOZLX-UHFFFAOYSA-N 154.150 1.528 30 40 ADEB C=CC[C@H](O)c1ccco1 403957 LCSKPZJIQPMRAV-ZETCQYMHSA-N 138.166 1.889 30 40 ADEB in-vitro C#C[C@H](O)c1cccc([N+](=O)[O-])c1 1575632 WACRSIOBIWTUMX-VIFPVBQESA-N 177.159 1.261 30 40 ADEB N#CC1(C#N)C(C#N)(C#N)C12CCC2 1638497 JPAVHVSLQZXLDG-UHFFFAOYSA-N 182.186 1.237 30 40 ADEB C=C[C@@H]1C[C@H]2C[C@H](NC(C)=O)[C@@H]1C2 2213469 DUXZTWNMOMISOE-DBIOUOCHSA-N 179.263 1.723 30 40 ADEB CC(=O)OC[C@H]1C[C@@H]2O[C@@H]2C[C@H]1C 4578682 OOLNWDDAWUWWTK-QQRDMOCMSA-N 184.235 1.363 30 40 ADEB C[C@H]1O[C@]1(C)/C=C/[C@H]1OC1(C)C 5211535 AJXYQJKBNYBUFD-ZTBVACLOSA-N 168.236 1.897 30 40 ADEB C/C(=N/NC(N)=S)c1ccccc1 5548948 JMULZUQMMLAALR-XFFZJAGNSA-N 193.275 1.244 30 40 ADEB in-vivo C[C@@H](C#N)C(=O)C(C)(C)C 6019988 YZYCNKBQLMRDMT-LURJTMIESA-N 139.198 1.761 30 40 ADEB in-vitro CC/C(C)=N/Nc1nc(C)cc(=O)[nH]1 17354011 YMQFMTLSLUSZMM-WUXMJOGZSA-N 194.238 1.276 30 40 ADEB C=CCOc1ncccn1 39053636 TXQRDCCBPHMCJZ-UHFFFAOYSA-N 136.154 1.041 30 40 ADEB C=CCOCCOC[C@@H]1CCCNC1 42776044 MPLYRBFIJWNOMJ-LLVKDONJSA-N 199.294 1.205 30 40 ADEB C[C@@H](C#N)OCC(F)(F)F 43522497 LGOMXOJDMYRJJI-BYPYZUCNSA-N 153.103 1.477 30 40 ADEB in-vitro C=CC12CCN(CC1)CC2 68604089 CZBKLGBIRBXUCK-UHFFFAOYSA-N 137.226 1.658 30 40 ADEB N#Cc1ccc(Cl)nc1C(=O)O 95098106 CUBILUUJPWXTPJ-UHFFFAOYSA-N 182.566 1.305 30 40 ADEB CC1(C)[C@H]2CC[C@@]1(C#N)C(=O)C2 101022652 IQYBWXLEWKDOOH-OIBJUYFYSA-N 163.220 1.905 30 40 ADEB C=CCc1c(O)cccc1C(=O)OC 118882675 VSTQTFKFAWHJON-UHFFFAOYSA-N 192.214 1.907 30 40 ADEB C[C@@H](F)CO[C@H](C)C#N 260964868 JKRFMOQSTKJADI-PHDIDXHHSA-N 131.150 1.273 30 40 ADEB O=S1(=O)OCC[C@@H]1c1ccccc1 2044204 PBXVQKQXOJYKRP-SECBINFHSA-N 198.243 1.478 30 40 ADEB CC(=O)C1=CCC[C@H]2CC[C@@H]1N2 4098884 SGNXVBOIDPPRJJ-WPRPVWTQSA-N 165.236 1.416 30 40 ADEB in-vitro C[C@@H](CC#N)NC(=O)OC(C)(C)C 15809944 DIUMTAGYVCAZRM-ZETCQYMHSA-N 184.239 1.813 30 40 ADEB in-vitro c1cc([C@H]2CO2)cs1 34497026 RQPYFYYXGMUXSG-ZCFIWIBFSA-N 126.180 1.819 30 40 ADEB CC(=O)C1(C#N)CCC1 39068108 SAFDHKQOQGFNTL-UHFFFAOYSA-N 123.155 1.269 30 40 ADEB CNc1nnc(SCC#N)s1 58160321 FRKQVMQPDLINRL-UHFFFAOYSA-N 186.265 1.195 30 40 ADEB CC#CC1CC1 64038140 LIWWTIQFDBDUHK-UHFFFAOYSA-N 80.130 1.420 30 40 ADEB in-vitro N#Cc1ncc(C(=O)O)cc1Cl 84312969 FXJGOCIGSJIXDE-UHFFFAOYSA-N 182.566 1.305 30 40 ADEB N#Cc1cccc2c1CNCC21CC1 91363825 VBVUZKYMFOLOCP-UHFFFAOYSA-N 184.242 1.693 30 40 ADEB CC1(C)/C(=N\O)[C@@]2(C(=O)O)CC[C@H]1C2 101095945 NISVNRGFNMWSAK-MTPPGBDRSA-N 197.234 1.728 30 40 ADEB CC#CCOc1ccccn1 201578998 WRAFJDOAAXPHPU-UHFFFAOYSA-N 147.177 1.484 30 40 ADEB N#Cc1nc(Cl)ccc1C(=O)O 225778598 QAMANFRGRQAOGP-UHFFFAOYSA-N 182.566 1.305 30 40 ADEB CC(=O)N[C@@H](C#N)c1cccc(F)c1 1400982 SEIFDLXHOZAACL-JTQLQIEISA-N 192.193 1.526 30 40 ADEB CCC[C@@]1(C(=O)OCC)OC1(C)C 1589677 USLCBYDILYNBPZ-JTQLQIEISA-N 186.251 1.897 30 40 ADEB C/[N+]([O-])=C/c1ccc(F)cc1 4746296 HRHPMQVDRBIGNU-POHAHGRESA-N 153.156 1.385 30 40 ADEB C#CCOc1ccccc1CNC 20083790 PJPJERGJAVJLHY-UHFFFAOYSA-N 175.231 1.418 30 40 ADEB in-vitro C[C@@H](O)C#Cc1ccc(F)c(F)c1 22203367 VASMVOPASBBRBV-SSDOTTSWSA-N 182.169 1.697 30 40 ADEB COC(=O)[C@H]1O[C@@]1(C)CC(C)C 34408258 CHDPFSSLPNAEOS-APPZFPTMSA-N 172.224 1.363 30 40 ADEB C=CCOc1cc(C=O)ccc1O 34591420 GUSZIMPCXDGFQM-UHFFFAOYSA-N 178.187 1.770 30 40 ADEB Cc1cccnc1CCC#N 39051589 LCSZUKGRJKOXRC-UHFFFAOYSA-N 146.193 1.846 30 40 ADEB in-vitro N#CCSc1nncn1C1CC1 40034505 BMPQNOOIPVVEOE-UHFFFAOYSA-N 180.236 1.229 30 40 ADEB N#Cc1c[nH]c2c(Cl)ncnc12 66323436 XUCIAXYEUNOMFQ-UHFFFAOYSA-N 178.582 1.483 30 40 ADEB C=CCn1nc(CN)c2ccccc21 70630848 UHTVKRWHKXUDGG-UHFFFAOYSA-N 187.246 1.681 30 40 ADEB CN[C@H](C#N)c1ccc(C)c(F)c1 82503640 NQMFTJXNFOOMLU-SNVBAGLBSA-N 178.210 1.918 30 40 ADEB CN1CC[C@@H](C=O)c2ccccc21 107407607 DYOOZPIVIZTWPX-VIFPVBQESA-N 175.231 1.809 30 40 ADEB CC(C)(C=O)CNC(C)(C)C 1678507 STIBYVGUKCQRAX-UHFFFAOYSA-N 157.257 1.600 30 40 ADEB N#CCc1cnc2ccccc2n1 1873142 IYSRPUZNTHPOHK-UHFFFAOYSA-N 169.187 1.696 30 40 ADEB in-vitro C#CC[C@](C)(O)CCCC 2570028 VWNNGOBVFMFPNE-VIFPVBQESA-N 140.226 1.951 30 40 ADEB N#Cc1ccnc2[nH]cc(C(=O)O)c12 16678082 RMWDOEYDAZDORR-UHFFFAOYSA-N 187.158 1.133 30 40 ADEB in-vitro C#CC1=CC(=O)CCC1 34320103 HPMWHVMJEUBHPB-UHFFFAOYSA-N 120.151 1.299 30 40 ADEB CCOC(=O)[C@@H](C=O)CC(F)(F)F 34597059 BFPJWUJORNQROW-RXMQYKEDSA-N 198.140 1.317 30 40 ADEB C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CO1 39091095 CPVJSPZFUWECHS-RQJHMYQMSA-N 187.239 1.298 30 40 ADEB C1C[C@@H]2C[C@]3(CCN2C1)CO3 96515812 UJJWKURFLUZITI-RKDXNWHRSA-N 153.225 1.014 30 40 ADEB CC(C)n1cc(C#N)c(N)c1C(=O)O 96524195 QRLDPQSWNXDCAR-UHFFFAOYSA-N 193.206 1.221 30 40 ADEB N#C[C@H]1CC[C@@H](N)CC1 100007216 ITGMTNOYOPHQAE-LJGSYFOKSA-N 124.187 1.027 30 40 ADEB in-vitro CCOC(=O)[C@]1(C#N)CC1(C)C 145754370 DTDBKUDUCZPRJW-SECBINFHSA-N 167.208 1.489 30 40 ADEB COc1cc(CC#N)ncc1Cl 214317093 CVIFFAQTAIDSKG-UHFFFAOYSA-N 182.610 1.810 30 40 ADEB CC[C@@]12CN(CC3CC3)CC[C@@H]1O2 242687302 UEEHBZDTDXLZRB-WDEREUQCSA-N 181.279 1.650 30 40 ADEB C=CCOc1ncc(F)cn1 585650809 FSEHRGCTZYCCLT-UHFFFAOYSA-N 154.144 1.181 30 40 ADEB N#CC(C#N)Cc1ccccc1 2039169 ODFHXXQVNHHDDG-UHFFFAOYSA-N 156.188 1.892 30 40 ADEB CC(C)(O)C#C[C@@H](O)c1ccco1 4343231 MQYBPPSWTPVSMR-MRVPVSSYSA-N 180.203 1.087 30 40 ADEB C=CCn1c(C(C)(C)O)n[nH]c1=S 16957876 IWVXAMNVFVTCJS-UHFFFAOYSA-N 199.279 1.354 30 40 ADEB C[C@H]1CCC[C@H]1C#N 34414101 ZJIHBZDKEFKVBZ-BQBZGAKWSA-N 109.172 1.946 30 40 ADEB C[C@H](CC#N)N1CCCCC1 48208874 ARZHGISVFNEUQS-SECBINFHSA-N 152.241 1.774 30 40 ADEB in-vitro CCCC1(CCC)O[C@H]1C(=O)OC 84324168 UQPUSYOLVODNDQ-QMMMGPOBSA-N 186.251 1.897 30 40 ADEB CC(C)(C)NC(=O)C1(C#N)CC1 87671535 JTKRQFZMBANQQV-UHFFFAOYSA-N 166.224 1.205 30 40 ADEB Cc1cc2c(nn1)CCC/C2=N/O 90741607 RQJCYFSGBHQJEV-XFXZXTDPSA-N 177.207 1.300 30 40 ADEB O=C1C=C(O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 100714789 FJTCWKUCNYGDQY-XYMMMQBSSA-N 162.188 1.449 30 40 ADEB CO[C@@H]1C=C[C@@](CCC#N)(OC)O1 217700633 DUNBNGUSJQRFAN-IUCAKERBSA-N 183.207 1.192 30 40 ADEB N#CC(C#N)=NNc1ccc(F)cc1 358054 DOIGJTLRJDPQLN-UHFFFAOYSA-N 188.165 1.641 30 40 ADEB CC[C@@]1(C#N)O[C@H]1C 1598468 CFLZGSAMLGMHTN-WDSKDSINSA-N 111.144 1.077 30 40 ADEB N#CCCOc1ccc([N+](=O)[O-])cc1 20136130 KWGCUNZARBVQCW-UHFFFAOYSA-N 192.174 1.887 30 40 ADEB COC(=O)[C@@H](C#N)c1ccsc1 39593567 VFMUSSCPSVLZSQ-ZETCQYMHSA-N 181.216 1.528 30 40 ADEB N#CC1(C(=O)NC2CC2)CCCC1 40001099 SRXBACJLBMMNKX-UHFFFAOYSA-N 178.235 1.349 30 40 ADEB N#Cc1ccc(OC2CCC2)nc1 50520424 HSLWXJDMVYAKDI-UHFFFAOYSA-N 174.203 1.885 30 40 ADEB C=C(OCCC)[C@H](N)C[C@@H]1CCOC1 95080265 YHQSWLUGZGRKOO-WDEREUQCSA-N 199.294 1.681 30 40 ADEB in-vitro CC/C(=N/O)c1ccc(O)cc1O 100154985 BYURKXUVPLZDSO-NTMALXAHSA-N 181.191 1.686 30 40 ADEB O=C1C=C[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]12 100356435 USCIQHADNYEBHX-FDDDBJFASA-N 146.189 1.564 30 40 ADEB O/N=C\c1cccc(F)c1 100468270 ZFFMHBULJWGCKI-UITAMQMPSA-N 139.129 1.634 30 40 ADEB N#C[C@@H]1CC(c2ccc(N)cc2)=NO1 217838704 VPJALPTVDNEVAZ-VIFPVBQESA-N 187.202 1.285 30 40 ADEB C[C@H]1CC[C@@H]1Cn1ccc(C#N)n1 242728158 YVURKPHHQLOIDA-DTWKUNHWSA-N 175.235 1.801 30 40 ADEB CC(C)(O)C#Cc1ccc(C#N)cn1 585143575 CEQFUMBHHOZEJN-UHFFFAOYSA-N 186.214 1.076 30 40 ADEB C#C[C@@]1(O)CCCC[C@@H]1C 1670137 PMCQAVDMFZFUEH-DTWKUNHWSA-N 138.210 1.561 30 40 ADEB C=C1OC(=O)O[C@]1(C)c1cccnc1 4344025 RADJLQWEAIFUHD-JTQLQIEISA-N 191.186 1.977 30 40 ADEB CCCNCCCS 4775716 YLBIOIADVQMNJP-UHFFFAOYSA-N 133.260 1.306 30 40 ADEB C[C@@H]1CCC(=N/O)/C(=N/O)C1 17375625 KQGMPJHDAPHKNY-SWJQDDLGSA-N 156.185 1.467 30 40 ADEB C=CCN[C@H](C)c1ccccn1 19875820 BKEAYVDVBATXOP-SECBINFHSA-N 162.236 1.918 30 40 ADEB C=CCC(C)(C)CN 32302256 BTTIKHRJTKRJFR-UHFFFAOYSA-N 113.204 1.547 30 40 ADEB in-vitro Cc1ccc([N+](=O)[O-])c(CC#N)n1 32914810 YAUFQXZEUFCKAT-UHFFFAOYSA-N 177.163 1.364 30 40 ADEB SCc1ccc2c(c1)OCO2 34331675 IUDHVNFWLPCUAZ-UHFFFAOYSA-N 168.217 1.845 30 40 ADEB in-vitro [N-]=[N+]=NCCCC=O 36447728 GUKMTOCDCXCCTM-UHFFFAOYSA-N 113.120 1.276 30 40 ADEB COC(=O)C#Cc1ccc(F)cc1 38282399 RXGVUTFSIPIPDU-UHFFFAOYSA-N 178.162 1.350 30 40 ADEB in-vitro N#Cc1ncn(Cc2cccs2)n1 63068062 RCWREEUROMYHET-UHFFFAOYSA-N 190.231 1.260 30 40 ADEB CO[C@H](/C=N/O)c1ccccc1 104186197 WVOCYPZUUSEEAT-YIXGCBLDSA-N 165.192 1.834 30 40 ADEB N#C[C@@]12CCC[C@@](C(=O)O)(CC1)C2 575623965 BNUIUXHBLMUBAQ-VHSXEESVSA-N 179.219 1.935 30 40 ADEB N/C(CCOCc1ccccc1)=N\O 19424199 ULIWHNAKNAODDO-UHFFFAOYSA-N 194.234 1.340 30 40 ADEB C=CCCCO[C@H]1CCCNC1 42775926 QAKWIZZGGHEVOC-JTQLQIEISA-N 169.268 1.721 30 40 ADEB CN(C)c1nc2cc(C#N)ccc2o1 75772363 VHWXSIMZUPEVKQ-UHFFFAOYSA-N 187.202 1.765 30 40 ADEB in-vitro N#Cc1cnc(Br)nc1 79057827 VTRPEZYOLUMRTH-UHFFFAOYSA-N 183.996 1.111 30 40 ADEB in-vitro CC1=CC(=O)C(C(C)C)=C/C1=N/O 103554264 LFDOSYRMCCGDBT-LUAWRHEFSA-N 179.219 1.928 30 40 ADEB in-vitro N#Cc1cc(N)cnc1C(F)(F)F 199794126 DJVNDYRZYBEEFK-UHFFFAOYSA-N 187.124 1.554 30 40 ADEB N#C[C@@H]1CC(c2ccccc2F)=NO1 217836704 XKPKJOADWRHWKM-ZETCQYMHSA-N 190.177 1.842 30 40 ADEB C#CCSC(=S)OCC 1665541 UFMCJLZXGRCLIN-UHFFFAOYSA-N 160.263 1.674 30 40 ADEB C=CCNc1ncccn1 5976084 OLWCTDSSMHOOOC-UHFFFAOYSA-N 135.170 1.075 30 40 ADEB C=CCNCc1cccc([N+](=O)[O-])c1 6855929 SRSCWMYGQQRHPY-UHFFFAOYSA-N 192.218 1.870 30 40 ADEB in-vitro N/C(=N/O)c1cc(F)cc(F)c1 6862788 GYTSCORJTXOMMI-UHFFFAOYSA-N 172.134 1.059 30 40 ADEB SCCCc1ccncc1 31671559 QLSFQTWZHNUXGY-UHFFFAOYSA-N 153.250 1.944 30 40 ADEB COc1ccc(F)cc1C#CCCO 37470723 PEBHWLNLWYSKFM-UHFFFAOYSA-N 194.205 1.568 30 40 ADEB N#Cc1cc(F)cc(CO)c1 86492528 TVHYRQVLUQAAOV-UHFFFAOYSA-N 151.140 1.190 30 40 ADEB CO/N=C1\C[C@@H]2CC[C@]1(C(=O)O)C2 217764819 LZOHEIJOHJIBDT-OVQYHGPESA-N 183.207 1.264 30 40 ADEB COC(=O)N(CC=O)c1ccccc1 20216325 SCSKNEDGGQVGAF-UHFFFAOYSA-N 193.202 1.458 30 40 ADEB in-vitro C#C[C@H](CN1CCCC1)N1CCCC1 22579169 JBZKIJYLGDRJHZ-GFCCVEGCSA-N 192.306 1.180 30 40 ADEB CC(C)(C)OC(=O)NC[C@@]1(C)CO1 34076158 KHNXOQGYXTWJOP-VIFPVBQESA-N 187.239 1.300 30 40 ADEB in-vitro C#CC[C@@H]1CCCNC1 34475912 CWTDXYQGBZFAGI-MRVPVSSYSA-N 123.199 1.009 30 40 ADEB N#CC1(NC2CC2)CCC1 37466222 AYBHVGVDTBYZRR-UHFFFAOYSA-N 136.198 1.185 30 40 ADEB in-vitro Cc1ccoc1C#N 39393085 WOTHMXKTLKXPGE-UHFFFAOYSA-N 107.112 1.460 30 40 ADEB Cc1cc(N2CCCC2)ncc1C#N 72221143 UUIXEAOSTQQIAX-UHFFFAOYSA-N 187.246 1.862 30 40 ADEB N#Cc1nc(-c2ccccc2)no1 82400677 HVJAGCDLCIKAHC-UHFFFAOYSA-N 171.159 1.608 30 40 ADEB COc1cc(C#N)c(C)cc1N 223704027 JEFZYOJTQONDDH-UHFFFAOYSA-N 162.192 1.458 30 40 ADEB COc1c(C#N)cc(F)cc1[N+](=O)[O-] 225286233 CMGWWTBPCYHTQK-UHFFFAOYSA-N 196.137 1.614 30 40 ADEB CC1=[N+](CC(=O)OC(C)(C)C)CCC1 1857793037 WLYIPNVCCXZBKG-UHFFFAOYSA-N 198.286 1.595 30 40 ADEB C=C1C(=O)[C@@H]2CC[C@H]1C2 1592404 FNOOZJAPZFHNCW-NKWVEPMBSA-N 122.167 1.542 30 40 ADEB CCSCCC#N 1700241 IVUFBXHGCATYAU-UHFFFAOYSA-N 115.201 1.653 30 40 ADEB Cc1ccc(C2=CC(=O)C(=O)O2)cc1 2279406 QVBIZZYJVDREKG-UHFFFAOYSA-N 188.182 1.462 30 40 ADEB C=C(C)C[C@H](O)C(C)C 2563380 LCBOFRBFVBROGF-QMMMGPOBSA-N 128.215 1.970 30 40 ADEB C=C/C=C(\C)COCC(=O)C#CC 3847543 YLEYOMRGDXMHSG-UXBLZVDNSA-N 178.231 1.728 30 40 ADEB CCOc1ccc(C#N)c(C)n1 34750513 YCSZBWLDPDLGNB-UHFFFAOYSA-N 162.192 1.660 30 40 ADEB C=CCN(CC=C)[C@@H]1CCCNC1 42783274 XIKWNSBQPNZOKW-LLVKDONJSA-N 180.295 1.412 30 40 ADEB CN(C)c1cccnc1C#N 71255400 RQVRKBRGGTZDOH-UHFFFAOYSA-N 147.181 1.019 30 40 ADEB in-vitro CCc1ccccc1C#CCO 95632101 SVILHODVYGLSDX-UHFFFAOYSA-N 160.216 1.593 30 40 ADEB N#C[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C#N 100435125 DJNPQHBMESQZIP-XSPKLOCKSA-N 144.177 1.472 30 40 ADEB CC(C)N1CCC[C@H]1[C@H]1CO1 242495892 GRPWXZHDFZZMCJ-DTWKUNHWSA-N 155.241 1.258 30 40 ADEB N#Cc1c([N+](=O)[O-])ccnc1Cl 307536260 SPIMNAHBIYDYJO-UHFFFAOYSA-N 183.554 1.515 30 40 ADEB O/N=C(C(\Cl)=N/O)/c1ccccc1 6343864 FARFIAJORVWDPE-BDLVGCLISA-N 198.609 1.891 30 40 ADEB Cn1c(C2CC2)cnc1C#N 18586332 INLBWPIAKPGPMI-UHFFFAOYSA-N 147.181 1.169 30 40 ADEB C[C@]1(C=O)CC1(F)F 34347218 ACNIAEWJDGNJQL-SCSAIBSYSA-N 120.098 1.231 30 40 ADEB CNc1cc(C#N)ccc1N 34599015 NRISBPKZFFXEHJ-UHFFFAOYSA-N 147.181 1.182 30 40 ADEB O=CCC[C@H]1CCCCC1=O 75541062 LCQPKXSKRXVVMA-MRVPVSSYSA-N 154.209 1.725 30 40 ADEB N#CC1(C#N)[C@@H]2CC[C@H](C2)C1(C#N)C#N 100436479 NOCISPHYYOGDFS-RKDXNWHRSA-N 196.213 1.483 30 40 ADEB COc1cc(N)cc(OC)c1C#N 147609037 VVDQTVBZTWWFSS-UHFFFAOYSA-N 178.191 1.158 30 40 ADEB N#C[C@H]1CN1C(=O)Nc1ccccc1 5947366 BXBIBOQGYLPODI-LLTODGECSA-N 187.202 1.426 30 40 ADEB OCCC/N=C/c1ccccc1O 17377228 MYSTUIGLEIJFMS-DHZHZOJOSA-N 179.219 1.194 30 40 ADEB CC(C)(C#N)NC1CC1 20177646 SBWSWYVBEZGYLW-UHFFFAOYSA-N 124.187 1.041 30 40 ADEB in-vitro C[C@@H](N)c1ccc(OCC#N)cc1 35229604 BMMCEAKEUPJLOD-MRVPVSSYSA-N 176.219 1.609 30 40 ADEB COP(=O)(C[C@@]1(C)CO1)OC 38518605 GJKVQZPQKCSJDU-ZCFIWIBFSA-N 180.140 1.261 30 40 ADEB N#Cc1cc2ncccc2nc1O 71255736 WJXCXWRGTCCJOX-UHFFFAOYSA-N 171.159 1.207 30 40 ADEB CO[C@@H](C#N)C(C)C 85090966 GCSRYTQWKGSJBT-LURJTMIESA-N 113.160 1.181 30 40 ADEB in-vitro C#CC(=O)Nc1ccccc1Cl 95096515 VVATUBNVIWLOLB-UHFFFAOYSA-N 179.606 1.912 30 40 ADEB C=CCNc1nc(C(=O)O)c(C)s1 95471975 LTUWZGOJKMUYBH-UHFFFAOYSA-N 198.247 1.748 30 40 ADEB CCCn1c(C#N)cc(N)c1OC 225872839 MYUYMNNPOAMKQM-UHFFFAOYSA-N 179.223 1.361 30 40 ADEB CC1(C)O[C@]1(C(N)=O)c1ccccc1 2046220 DUPQMWBXODEZNS-NSHDSACASA-N 191.230 1.176 30 40 ADEB CN[C@H](C#N)c1ccccc1 19986650 DBCQXQGNNZDYMQ-SECBINFHSA-N 146.193 1.471 30 40 ADEB in-vitro COc1cccc([C@@H](N)C#N)c1 20173233 QWGBIYUMPYRMIB-VIFPVBQESA-N 162.192 1.219 30 40 ADEB C#CCn1c(C)cc(C(=O)O)c1C 36333662 FEXQEXUYJWTBKV-UHFFFAOYSA-N 177.203 1.436 30 40 ADEB CCC1(C=O)SCCS1 36379756 UBAXKQCPVKSMNY-UHFFFAOYSA-N 162.279 1.772 30 40 ADEB N#Cc1ccc2c(c1)CCC[C@@H]2O 91366431 UAUIRUBQCCNAHN-NSHDSACASA-N 173.215 1.928 30 40 ADEB COc1c(N)cc(C#N)cc1CC#N 225724551 TXEKNKSPBPJFEF-UHFFFAOYSA-N 187.202 1.215 30 40 ADEB C#C[C@H]1CCO[C@@H]1C 575423719 QUWJGMUUNHBTRR-RQJHMYQMSA-N 110.156 1.045 30 40 ADEB CC(=O)OC1=CC(=O)CCC1 4293617 WCOGDENGOYPPMR-UHFFFAOYSA-N 154.165 1.186 30 40 ADEB N#C[C@@H]1C(=O)O[C@H]2CCCC[C@@H]21 5082535 WPCKLDHNRJHJTM-CSMHCCOUSA-N 165.192 1.242 30 40 ADEB Cc1cccc(Cl)c1/C(N)=N/O 6815990 GTQVOANJXLQOLY-UHFFFAOYSA-N 184.626 1.743 30 40 ADEB Cc1ccc(/C(N)=N\O)s1 19722002 DTDGFBGUTVYRSL-UHFFFAOYSA-N 156.210 1.151 30 40 ADEB c1cncc(/N=C2\NCCS2)c1 20586303 ULQUIWCIQNGLEN-UHFFFAOYSA-N 179.248 1.406 30 40 ADEB in-vitro C#Cc1n[nH]c2ccccc12 24553952 STLQPRMPQKRVMW-UHFFFAOYSA-N 142.161 1.544 30 40 ADEB CCO/C=C/C(=O)C(F)F 34759523 KGQQKBSALJNKEH-ONEGZZNKSA-N 150.124 1.371 30 40 ADEB in-vitro CC(C)(C)OC(=O)[C@H]1[C@H](C=O)C1(C)C 36372847 JCOOCDUHQWDERL-JGVFFNPUSA-N 198.262 1.799 30 40 ADEB in-vitro CCCCn1ncc(C#N)c1N 39184797 VNQWYAWATIOYNN-UHFFFAOYSA-N 164.212 1.137 30 40 ADEB COc1cccc(O[C@@H](C)[C@H]2CO2)c1 256051060 HOISNUTWCXAIBT-GZMMTYOYSA-N 194.230 1.861 30 40 ADEB N#Cc1c[nH]c2cccc([N+](=O)[O-])c12 1723129 FTLCZNMYYNVIPT-UHFFFAOYSA-N 187.158 1.948 30 40 ADEB COc1ccccc1OCC=O 11569712 IFXQVNUAEAGXOV-UHFFFAOYSA-N 166.176 1.273 30 40 ADEB in-vitro C=CCOC[C@H]1CCCNC1 14631083 KZEIVYJKLWDSDP-VIFPVBQESA-N 155.241 1.189 30 40 ADEB C[C@@H](S)CS 17327670 YGKHJWTVMIMEPQ-GSVOUGTGSA-N 108.231 1.235 30 40 ADEB endogenous,in-man N#CCNC1CCCC1 20037012 WOBHGFXOOLANIC-UHFFFAOYSA-N 124.187 1.042 30 40 ADEB in-vitro C=CC1(CC)OCCO1 39428145 USRYHFPJVIKINJ-UHFFFAOYSA-N 128.171 1.326 30 40 ADEB N#Cc1cccnc1N1CC=CCC1 163142915 OJOQEDRJELRGAF-UHFFFAOYSA-N 185.230 1.720 30 40 ADEB C#Cc1cccc(C2(F)COC2)c1 1772820953 KLWQGWXCFMWNOZ-UHFFFAOYSA-N 176.190 1.863 30 40 ADEB N#Cc1nc(-c2ccccc2)[nH]c1C#N 337548 PGSHQANDAMACEF-UHFFFAOYSA-N 194.197 1.820 30 40 ADEB in-vitro C=C(C)Cn1nc(C)c(C=O)c1C 4511299 BENSAAFMOSMIHX-UHFFFAOYSA-N 178.235 1.889 30 40 ADEB NC(N)=Nc1ccc2ccccc2c1 6584511 SGKHROGKIKKECN-UHFFFAOYSA-N 185.230 1.745 30 40 ADEB C/N=C1C(=N\O)/C=Cc2ccccc2/1 16137347 LDYFMFHZHVFVLP-NXDNQHQTSA-N 186.214 1.963 30 40 ADEB CCOC(=O)C(=O)/C=C(\C)OCC 16923385 JGZDFJZKXHTQDM-VOTSOKGWSA-N 186.207 1.059 30 40 ADEB CCC/C=C(\C(C)=O)C(=O)OCC 16951871 YCFIMPXZYSZJBO-VQHVLOKHSA-N 184.235 1.865 30 40 ADEB N#C[C@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1C#N 18044141 XNFWRFPWBZBKIW-FIRGSJFUSA-N 158.204 1.862 30 40 ADEB N#Cc1ccc(CNC2CC2)c(F)c1 19270746 LSUIDTNORFBXBH-UHFFFAOYSA-N 190.221 1.949 30 40 ADEB in-vitro O=C(O)c1ccc(/C=N/O)cc1 20267761 UYCPLAQBBAOCGQ-WEVVVXLNSA-N 165.148 1.193 30 40 ADEB in-vitro C1CCC([C@H]2CO2)C1 39422773 JFFFDMRLXIJHEF-SSDOTTSWSA-N 112.172 1.575 30 40 ADEB C[C@@H]1CCCc2cc(C#N)c(=O)[nH]c21 43404480 ZCFQZMQMWHPBQK-SSDOTTSWSA-N 188.230 1.686 30 40 ADEB in-vitro O=C1CCCC/C1=C/N1CCOCC1 84137162 IWODQIXQDJWYIK-KTKRTIGZSA-N 195.262 1.346 30 40 ADEB N#Cc1ccc2c(c1)CCC[C@H]2O 90567709 UAUIRUBQCCNAHN-LLVKDONJSA-N 173.215 1.928 30 40 ADEB COc1ccc(C[C@@H](N)C#N)cc1F 95096687 GDPJEVROZMCZAK-MRVPVSSYSA-N 194.209 1.228 30 40 ADEB CCC#CCC#CCC#CCC#CCO 96031940 KJJWRKKYNKEUQL-UHFFFAOYSA-N 198.265 1.573 30 40 ADEB CC#CCO/N=C(\C)c1cnn(C)c1 97046077 CFGPCMKZNOFMLF-FMIVXFBMSA-N 191.234 1.184 30 40 ADEB C=C1C(C)(C)[C@H]2CC[C@@]1(C(N)=O)C2 100261281 NIAXLOCNPHUQEB-GZMMTYOYSA-N 179.263 1.854 30 40 ADEB biogenic C[C@H](C#N)OCC(C)(F)F 260979744 MZUVRNSTBLPYIA-RXMQYKEDSA-N 149.140 1.570 30 40 ADEB C=CCOc1ncccc1C 585653985 BEMNLNBOUWYNAO-UHFFFAOYSA-N 149.193 1.955 30 40 ADEB C[C@@H](O)C#CCN1[C@H](C)CCC[C@H]1C 4006650 OJLCSTOZJSMUKT-IJLUTSLNSA-N 195.306 1.634 30 40 ADEB Cc1cc(C)[n+]2c(c1C#N)SCC2 5538134 ZTHNGUPXNDGPKZ-UHFFFAOYSA-N 191.279 1.568 30 40 ADEB Fc1ccc([C@H]2CO2)nc1 18855265 MGMLHJMTXVJMNL-SSDOTTSWSA-N 139.129 1.292 30 40 ADEB in-vitro C#CC(C)(C)N1C[C@H](C)C(=O)C[C@@H]1C 19798244 XJWSYBLWKPQVSC-UWVGGRQHSA-N 193.290 1.698 30 40 ADEB CC(C)(Br)C=O 21989299 KLTWFFAVGWWIKL-UHFFFAOYSA-N 151.003 1.359 30 40 ADEB CCN(CC)CC#CC1CC1 22018382 JCVJXRPOFAVWEP-UHFFFAOYSA-N 151.253 1.742 30 40 ADEB Cc1cc(C#N)cnc1C#N 35569755 IWIKEIYKYDTEHP-UHFFFAOYSA-N 143.149 1.133 30 40 ADEB in-vitro COc1cc(C#N)cc(CO)c1 39089505 GFSPIHURFZNJIM-UHFFFAOYSA-N 163.176 1.059 30 40 ADEB C=C[C@H](CC=O)NC(=O)OC(C)(C)C 72481769 JMUPFNSOKZVKTF-MRVPVSSYSA-N 199.250 1.655 30 40 ADEB COc1ccc(CC=O)c(C)c1 78676493 RTQZKMSMGKZSSV-UHFFFAOYSA-N 164.204 1.745 30 40 ADEB N#CCc1ncc(Cl)cc1F 83141934 LHNIARQWANVJKF-UHFFFAOYSA-N 170.574 1.940 30 40 ADEB N#Cc1[nH]nc2cc([N+](=O)[O-])ccc12 89195931 KWKRGSHECGSWLO-UHFFFAOYSA-N 188.146 1.343 30 40 ADEB CCOc1cc(C#N)ccc1C(=O)O 96111249 HITJHKFIMRWIDL-UHFFFAOYSA-N 191.186 1.655 30 40 ADEB C=C(C)CC[N+](=O)[O-] 196634318 ODOSBRAVLVVLMV-UHFFFAOYSA-N 115.132 1.229 30 40 ADEB CC#CCOc1ncnc2cnccc12 585655278 ZWLGEVUFFNJTDL-UHFFFAOYSA-N 199.213 1.427 30 40 ADEB N#Cc1ccc(-c2cccnc2)[nH]c1=O 128001 ZLDBKVWPDQMGCQ-UHFFFAOYSA-N 197.197 1.309 30 40 ADEB biogenic C=CCC(O)(CC=C)[C@H]1CCCN1 286753 GVRIOVVQHOPRJB-SNVBAGLBSA-N 181.279 1.622 30 40 ADEB CCOC(=O)CCCS 4809265 WDVYWDXJAICLFJ-UHFFFAOYSA-N 148.227 1.260 30 40 ADEB c1cc2c(cc1C[C@@H]1CO1)OCO2 5700964 KZYXVVGEWCXONF-MRVPVSSYSA-N 178.187 1.357 30 40 ADEB CCN(/C=C\C(=O)C(F)(F)F)CC 19616404 QKPHMBNBSBNCJN-WAYWQWQTSA-N 195.184 1.973 30 40 ADEB CC/C=N\[C@@]1(C)CCS(=O)(=O)C1 28615165 LVSJDWLAAUMJHW-HXOPTJOXSA-N 189.280 1.044 30 40 ADEB O[C@@H]1CCCC[C@H]1S 32225801 KPJQEIHXBJFQDP-PHDIDXHHSA-N 132.228 1.220 30 40 ADEB Cc1cc(/C(N)=N\O)ccc1F 38342036 PHZVDPONAZQUNF-UHFFFAOYSA-N 168.171 1.229 30 40 ADEB N#Cc1cccc(CN)c1F 75927806 SZKGCLATQKUYQM-UHFFFAOYSA-N 150.156 1.156 30 40 ADEB Cc1nc(C=O)ccc1C#N 82408972 FZVISAVZKDKGQN-UHFFFAOYSA-N 146.149 1.074 30 40 ADEB C=CC12C3[C@@H]4C5CC([C@@H]41)[C@H]2[C@@H]53 101045120 VSFKHPHGUHFNTH-BKYXONMQSA-N 144.217 1.930 30 40 ADEB N#C[C@@H]1CNC[C@H]1c1cccc(F)c1 210855542 OSBNWBZIMTVKET-KOLCDFICSA-N 190.221 1.652 30 40 ADEB O=N/C=C1\C=CC=C(C=NO)N1 307949820 QSWWKFFMDKVGGW-NSLJVHTKSA-N 165.152 1.098 30 40 ADEB O=C1OC/C(=C/c2ccccc2)C1=O 1676510 KXUOXAHBZQNAEU-TWGQIWQCSA-N 188.182 1.196 30 40 ADEB CC(C)(N)CCC(C)(C)NCCC#N 1725042 XTSXEWXZRPMWPP-UHFFFAOYSA-N 197.326 1.786 30 40 ADEB C=CC[C@@H](C(N)=O)C(C)C 2040874 HINLFAQOKAHXOD-SSDOTTSWSA-N 141.214 1.320 30 40 ADEB in-vitro CN(C)/N=C\[C@H]1CC=CCC1 4991659 CPVFIIFOTJXHAT-CUQRQBARSA-N 152.241 1.890 30 40 ADEB C=C1C(=O)O[C@@]2(C)[C@@H]3CC[C@@H](C3)[C@H]12 5370967 SDEVQQAGBWZTRK-DKIAZLNASA-N 178.231 1.904 30 40 ADEB COC(=O)/N=C(/N)Nc1ccccc1 5549881 WYOPQYLUAAQAIS-UHFFFAOYSA-N 193.206 1.180 30 40 ADEB C=C[C@@H]1CCCCN1 20216981 TUBVZEPYQZWWNG-SSDOTTSWSA-N 111.188 1.315 30 40 ADEB in-vitro OCCCC#Cc1cccs1 34060643 GNTCOJAXZZNZCU-UHFFFAOYSA-N 166.245 1.872 30 40 ADEB N#Cc1ccnc(OC2CCC2)c1 50520423 YQLVTPWCJRQMNQ-UHFFFAOYSA-N 174.203 1.885 30 40 ADEB in-vitro COc1nc(C#N)ccc1Cl 71256518 UKYCFKUHTQPGIX-UHFFFAOYSA-N 168.583 1.615 30 40 ADEB C#CCn1cc(C(=O)O)cc1C(C)=O 78404527 VUEGRRNVSVLBFW-UHFFFAOYSA-N 191.186 1.022 30 40 ADEB CS(=O)(=O)CC1(C#N)CCCC1 96532064 ZLBZAHJUDSKYQA-UHFFFAOYSA-N 187.264 1.115 30 40 ADEB C/N=C\c1ccc(OC)cc1 100354098 LWWBBDFBZJCKHQ-YFHOEESVSA-N 149.193 1.744 30 40 ADEB N#C[C@H]1[C@@H]2CC[C@H](C2)[C@H]1C#N 100437701 BVUINRQJOVCWKW-BGZDPUMWSA-N 146.193 1.696 30 40 ADEB C/C(=N/O)[C@@](C)(O)C(C)(C)C 104149709 QGRRJPVHBNXKQB-WSQKDGNHSA-N 159.229 1.634 30 40 ADEB C#Cc1ncnc2c1ncn2C(C)C 685937679 NIKKORHKPGGYGW-UHFFFAOYSA-N 186.218 1.389 30 40 ADEB OCC#Cc1ccccc1F 2525746 NUNUJRCFIHMEDD-UHFFFAOYSA-N 150.152 1.170 30 40 ADEB C#CC(C)(C)n1cccc1 2577662 JXGWDXZURPWJMX-UHFFFAOYSA-N 133.194 1.856 30 40 ADEB in-vitro C/[N+]([O-])=C\c1ccc2c(c1)OCCO2 16739563 ZKKPGGZMNCZVDI-YRNVUSSQSA-N 193.202 1.017 30 40 ADEB Cc1ccccc1C[C@H](C#N)C(=O)O 19730223 UQBQUSZVVRQDAU-SNVBAGLBSA-N 189.214 1.762 30 40 ADEB COc1ccc2ncc(C#N)c(N)c2c1 32500787 OSPCHJAJNLPMKV-UHFFFAOYSA-N 199.213 1.697 30 40 ADEB Cc1ccc(-n2cnc(C#N)c2N)cc1 34412662 NGPRLTISIOCNJB-UHFFFAOYSA-N 198.229 1.635 30 40 ADEB N#Cc1cccc2c1CC(=O)CC2 34502490 CFPIPLXRBHAICB-UHFFFAOYSA-N 171.199 1.616 30 40 ADEB CC(=O)c1ccccc1CC#N 34617824 QDISFSKYAUGJBK-UHFFFAOYSA-N 159.188 1.955 30 40 ADEB Cc1ccc(O)c(C#N)c1 39252569 LYYIARFORSMUAT-UHFFFAOYSA-N 133.150 1.572 30 40 ADEB in-vitro C=CCN(CC=C)C[C@H]1CCNC1 42783406 VKIYPCUQQASGJO-NSHDSACASA-N 180.295 1.270 30 40 ADEB C=CCOCCC#N 1640805 IXXSWIVBWMKRHZ-UHFFFAOYSA-N 111.144 1.103 30 40 ADEB CC(=O)N1c2ccccc2C=C[C@@H]1C#N 1705905 JEUCELAYWFREBV-LLVKDONJSA-N 198.225 1.958 30 40 ADEB CCC[n+]1cccc(C#N)c1 1723779 IEXLXUWMLFLGCD-UHFFFAOYSA-N 147.201 1.256 30 40 ADEB O=C1C([N+](=O)[O-])=C(O)c2ccccc21 5770767 XGBHUHYWLZWTLK-UHFFFAOYSA-N 191.142 1.386 30 40 ADEB Cc1cc(NC(=O)CC#N)ccc1F 20046192 AVTHVNBWTIEDHB-UHFFFAOYSA-N 192.193 1.986 30 40 ADEB c1cc(OC[C@H]2CO2)c2cc[nH]c2c1 32223714 CTWQPSSVUYPWOM-MRVPVSSYSA-N 189.214 1.946 30 40 ADEB in-vitro N#Cc1cccnc1OCC(F)F 84358081 UOLLSNJVROMVMN-UHFFFAOYSA-N 184.145 1.597 30 40 ADEB COc1ccc([C@](C)(O)CC=O)cc1 84996012 UPXOXSXEHFFIHY-LLVKDONJSA-N 194.230 1.492 30 40 ADEB C=C(Br)[C@H](C)N 90760497 XITUMHPYXJKFSD-BYPYZUCNSA-N 150.019 1.242 30 40 ADEB COC(=O)/C=C/CCCCCC=O 91251958 YILVPIWSAFXNGQ-SOFGYWHQSA-N 184.235 1.865 30 40 ADEB CC#CCO/N=C(/N)c1cccs1 95464714 LBVIHYCRQCWKBQ-UHFFFAOYSA-N 194.259 1.408 30 40 ADEB CCN(CC)c1ncc(C#N)cn1 96511728 YGEOSOFRQQBCMC-UHFFFAOYSA-N 176.223 1.194 30 40 ADEB C/C(=N\c1ccc(N)cc1)N(C)C 100251682 JUUCSAKZQUXQQB-XYOKQWHBSA-N 177.251 1.880 30 40 ADEB in-vitro N#Cc1cc(C(F)F)ccn1 238704033 OUHYVRDBTSLOGT-UHFFFAOYSA-N 154.119 1.891 30 40 ADEB CCC(CC)=NNC(=S)NC 5416809 SBURYAZFTBBAKR-UHFFFAOYSA-N 173.285 1.256 30 40 ADEB C=C(C)CNC(=S)OC 6262242 XVUWLCYEHGDFAM-UHFFFAOYSA-N 145.227 1.083 30 40 ADEB O/N=C/C1=CCCCC1 16952893 JSGGOFOHJCNNRH-SOFGYWHQSA-N 125.171 1.947 30 40 ADEB COc1ccc(C2(C=O)CC2)cc1 20418055 UNMBOMCNBZNRMK-UHFFFAOYSA-N 176.215 1.926 30 40 ADEB O=C[C@H]1Cc2ccccc2O1 21992595 JYVISNVMXVDFES-MRVPVSSYSA-N 148.161 1.189 30 40 ADEB N#Cc1cccc([C@H](N)C#N)c1 22221407 WXJVVUUVJNWYJU-SECBINFHSA-N 157.176 1.082 30 40 ADEB C#C[C@H]1CCCC[C@H]1O 35939980 KNVOCSQDAIHOPP-JGVFFNPUSA-N 124.183 1.171 30 40 ADEB N#CC[n+]1cccc(Br)c1 36382721 DOWNKOLHPRGAOA-UHFFFAOYSA-N 198.043 1.260 30 40 ADEB C[C@@H](C#N)Oc1ccc(C=O)cc1 47873868 QNECGSPKRWDDLX-QMMMGPOBSA-N 175.187 1.790 30 40 ADEB in-vitro N#Cc1cnc(O)c(C(F)(F)F)c1 71244806 FNZSFKPZFNKYBG-UHFFFAOYSA-N 188.108 1.678 30 40 ADEB C#C[C@H](N)C1CCCCC1 83255207 XIEIQEFDSYPLQZ-VIFPVBQESA-N 137.226 1.527 30 40 ADEB in-vitro CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C/N 100855936 WBNRGDQZHBTRKB-SUFWRBMRSA-N 179.263 1.854 30 40 ADEB O=C[C@@H]1C[C@H]2CC[C@@H]1C2 1420749 UAQYREPFSVCDHT-RNJXMRFFSA-N 124.183 1.622 30 40 ADEB C#C/C=C/C 2528320 XAJOPMVSQIBJCW-SNAWJCMRSA-N 66.103 1.196 30 40 ADEB in-vitro C#C[C@](C)(O)[C@@H]1C[C@@H]2C=C[C@H]1C2 3881358 FNQWHJAPJGOWMA-YTWAJWBKSA-N 162.232 1.583 30 40 ADEB C/N=C(/NC)c1ccc(Cl)cc1 4014393 NXTHBIFVICPVOU-UHFFFAOYSA-N 182.654 1.936 30 40 ADEB C/C=N/Nc1nc(C)cc(C)n1 5223596 OVPUQEXKPKKEJV-RUDMXATFSA-N 164.212 1.511 30 40 ADEB CC(C)(CO)CCC#N 5355997 LPRMANDJSIXLBP-UHFFFAOYSA-N 127.187 1.309 30 40 ADEB in-vitro CC1(C)[C@@H]2C/C(=N\O)[C@](C)(O)[C@H]1C2 17221116 MFPCIFGOPFVBDU-FTCXMGJASA-N 183.251 1.634 30 40 ADEB Cc1cc(C)cc(C#CCO)c1 37746278 LLFULTQAPOJNGK-UHFFFAOYSA-N 160.216 1.647 30 40 ADEB N#CCc1cccc2c1OCCO2 90162609 GKAGRAYRWQQHCG-UHFFFAOYSA-N 175.187 1.524 30 40 ADEB Cc1ccc(/C=N/O)o1 100143325 VJBRLHBYLMMWER-QPJJXVBHSA-N 125.127 1.396 30 40 ADEB in-vitro CSC(c1ccccc1)=[N+](C)[O-] 104294585 GWZKIUIANMYICW-UHFFFAOYSA-N 181.260 1.936 30 40 ADEB COc1cccc(O[C@@H](C)[C@@H]2CO2)c1 256051062 HOISNUTWCXAIBT-KWQFWETISA-N 194.230 1.861 30 40 ADEB CC1(C)CO[C@@H](C=O)C1 256052401 NDPMNCZNLGUWFC-ZCFIWIBFSA-N 128.171 1.000 30 40 ADEB O=C(O)C#Cc1ccccc1Cl 346139 GDEUUQMXXWFQTB-UHFFFAOYSA-N 180.590 1.776 30 40 ADEB C=C(C)CN(CC(=C)C)C(C)=O 1598517 LMAAPEDAQFFWNP-UHFFFAOYSA-N 167.252 1.987 30 40 ADEB CC(=O)O/N=C(\C)c1ccccc1 4933474 TVBBAKXSFWTTLO-DHZHZOJOSA-N 177.203 1.974 30 40 ADEB C/C(=N/O)c1ccc(CC(=O)O)s1 5221092 LMFUDYYFTKZJLV-UITAMQMPSA-N 199.231 1.573 30 40 ADEB C[C@H]1CC[C@@H]2O[C@@H]2C1 12359525 ULPDSNLBZMHGPI-LYFYHCNISA-N 112.172 1.574 30 40 ADEB Cn1nc(C2CC2)cc1C#N 12396756 MMLYXMIBGIEOOL-UHFFFAOYSA-N 147.181 1.169 30 40 ADEB CC(=O)c1ccccc1OC[C@@H]1CO1 26919825 VCJHWSHVJVUYQC-VIFPVBQESA-N 192.214 1.667 30 40 ADEB N#Cc1ccnc(Cl)c1N 34448484 DNYPOTYQEONNNZ-UHFFFAOYSA-N 153.572 1.189 30 40 ADEB CCOC(=O)C1(C#N)CC(C)C1 86501585 LCGOPMXEZDJPOF-UHFFFAOYSA-N 167.208 1.489 30 40 ADEB C[C@]12CN[C@]3(C#N)C[C@@H]1CC[C@]23C 100175374 VTWMQWOGTQTYKI-MMWGEVLESA-N 176.263 1.678 30 40 ADEB C/C(=N\O)[C@@](C)(O)C(C)(C)C 12417518 QGRRJPVHBNXKQB-GTUWVTDSSA-N 159.229 1.634 30 40 ADEB N#CC1Cc2ccccc2C1 37374902 DNZFSDYPKGZHAA-UHFFFAOYSA-N 143.189 1.925 30 40 ADEB in-vitro N#CCC[C@H](N)c1ccccc1 82164349 SGYDDVGRZURMKW-JTQLQIEISA-N 160.220 1.990 30 40 ADEB COc1ccccc1[C@@H](C#N)OC 85090822 DWIYNNMLQIUUCY-SNVBAGLBSA-N 177.203 1.906 30 40 ADEB N#CCC1=NCCc2ccccc21 100025305 WXAPQORJZZXZJE-UHFFFAOYSA-N 170.215 1.945 30 40 ADEB O/N=C/C(Cl)(Cl)Cl 100468109 BVHZGCQCZRDLJR-LZCJLJQNSA-N 162.403 1.817 30 40 ADEB C=C1C(C)(C)[C@@]2(N)CC[C@@]1(C(=O)O)C2 103933889 CLQGMRZGNKAHRG-GHMZBOCLSA-N 195.262 1.535 30 40 ADEB COc1ccccc1O[C@H](C)[C@@H]1CO1 164813130 JYUUCOHFRHBSFC-KCJUWKMLSA-N 194.230 1.861 30 40 ADEB CN(C)/C=N/c1nccs1 1575694 ZELZXDZNESXMHQ-VMPITWQZSA-N 155.226 1.365 30 40 ADEB CCC[C@H](C)[C@H](C#N)C(N)=O 1716750 CZOGDOWYWLMQJW-BQBZGAKWSA-N 154.213 1.048 30 40 ADEB C#CC1(NC(=O)N(C)C)CCCCC1 4108990 POOIDLOPQWKSDV-UHFFFAOYSA-N 194.278 1.594 30 40 ADEB N#CCc1ccc(OC[C@H]2CO2)cc1 4206474 WDGZJFDDPCUVPF-NSHDSACASA-N 189.214 1.530 30 40 ADEB in-vitro C=CCOC(=O)[C@@H](O)c1ccccc1 5426680 SLCRPJTYYMMWGN-JTQLQIEISA-N 192.214 1.449 30 40 ADEB CC/C(=N\O)c1ccc(O)cc1 12138671 PKYVORCYLUSKQL-MDZDMXLPSA-N 165.192 1.981 30 40 ADEB N#Cc1ccc(NN=O)nc1 13213275 FZCQVBHDCSLKJR-UHFFFAOYSA-N 148.125 1.047 30 40 ADEB C=CCOC[C@@H]1CCCNC1 14631081 KZEIVYJKLWDSDP-SECBINFHSA-N 155.241 1.189 30 40 ADEB C/C(=N/OCC(=O)O)c1ccccc1 31484419 RCSPUQDYCFCXCV-FLIBITNWSA-N 193.202 1.512 30 40 ADEB C#CC[C@H](O)C(C)C 36437471 UIOBNJCNIYKHRJ-ZETCQYMHSA-N 112.172 1.027 30 40 ADEB in-vitro CC[C@H](C#N)Oc1cccc(CN)c1 43538649 HLESDPLRBHAWSJ-SNVBAGLBSA-N 190.246 1.826 30 40 ADEB in-vitro N#Cc1cc([N+](=O)[O-])ccc1C(=O)O 75629385 BLNXTHLTJNAHOI-UHFFFAOYSA-N 192.130 1.165 30 40 ADEB CO/N=C1\CCc2cccnc21 147336565 DLWKWZMJPJWODU-DHZHZOJOSA-N 162.192 1.378 30 40 ADEB N#Cc1cccn1-c1ccc(N)cc1 160417605 VFPFHIKKENXCBX-UHFFFAOYSA-N 183.214 1.931 30 40 ADEB C#C[C@@H]1CCO[C@@H]1C 575423717 QUWJGMUUNHBTRR-RNFRBKRXSA-N 110.156 1.045 30 40 ADEB C=C1CC(OC(C)=O)C1 5161201 GECKEGSNKRNFFT-UHFFFAOYSA-N 126.155 1.268 30 40 ADEB COc1ccccc1[C@@H](C#N)C=O 22126383 REGZQDRLOMEYLE-QMMMGPOBSA-N 175.187 1.501 30 40 ADEB Cc1cc(N)nc(Cl)c1C#N 34156550 ODMRBRUDPUNEHF-UHFFFAOYSA-N 167.599 1.497 30 40 ADEB in-vitro N#CC12CC(Br)(C1)C2 38523178 LJILZYCLVKHVJE-UHFFFAOYSA-N 172.025 1.828 30 40 ADEB C[C@H](CO)C1=CC=CC(=O)C1 45329501 UXWWXOPFZBZFAF-SSDOTTSWSA-N 152.193 1.070 30 40 ADEB C/N=C(\NC)NCCC1CCCCC1 58246692 QTYCESUBCNZLTB-UHFFFAOYSA-N 197.326 1.752 30 40 ADEB O=N/C=C1\C=CC=C(/C=N/O)N1 103615521 QSWWKFFMDKVGGW-JBVHCYJISA-N 165.152 1.098 30 40 ADEB O=C[C@H]1[C@H]2CC=C[C@H]12 104135575 DVZTVIVLAFIUFZ-LYFYHCNISA-N 108.140 1.007 30 40 ADEB C#Cc1cnc2c(ccn2C)c1 238551328 LWGLPWVBRSJCMA-UHFFFAOYSA-N 156.188 1.555 30 40 ADEB N#Cc1c[nH]c2ccnc(F)c12 953068449 LNKBKQXVLJBOIP-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB N#CCC[C@H]1CCCC1=O 5134409 UVVOIPOAZZQJDF-SSDOTTSWSA-N 137.182 1.659 30 40 ADEB CC(C)(C)[C@H]1C[C@H]1C=O 34253045 RGFYOHJJQNWMNP-BQBZGAKWSA-N 126.199 1.868 30 40 ADEB N#Cc1cccc2c1CC[C@H]2O 34307959 MEFZMTYUOQFQHF-SNVBAGLBSA-N 159.188 1.538 30 40 ADEB C#C[C@@H](O)c1cccc(C)c1 39393180 GHTICGMHEPKNMD-SNVBAGLBSA-N 146.189 1.662 30 40 ADEB N#Cc1ccc([C@@H]2CCNC2)cc1 44135384 BHNNXQXXZAYRIC-LLVKDONJSA-N 172.231 1.635 30 40 ADEB O=C(O)C#Cc1ccc(F)c(F)c1 82501915 FEQWPKHIEVIROK-UHFFFAOYSA-N 182.125 1.401 30 40 ADEB N#Cc1c(F)cccc1C=O 96868722 PDDGTQCMSDSHFX-UHFFFAOYSA-N 149.124 1.510 30 40 ADEB in-vitro O=C[C@@H]1CC12CCOCC2 107156559 VJZKNWVOWWVSRR-ZETCQYMHSA-N 140.182 1.002 30 40 ADEB CC(C)(O)C#Cc1ccc(F)cc1 5383534 DXHAOZOATVEAFG-UHFFFAOYSA-N 178.206 1.948 30 40 ADEB Fc1ccc2c(c1)[C@@H]1O[C@@H]1C2 19796223 HOAZYOIJZQWYEB-BDAKNGLRSA-N 150.152 1.822 30 40 ADEB N#CCCSc1nncs1 19847666 WZUHJQIAKKLVKX-UHFFFAOYSA-N 171.250 1.544 30 40 ADEB C#CC[C@](C)(O)c1ccccc1 63076715 PLUHTHABGAEVIL-NSHDSACASA-N 160.216 1.917 30 40 ADEB COc1ccc([C@@H]2C[C@@H]2C=O)cc1 75422198 UQDKRXGUIOCKCI-KOLCDFICSA-N 176.215 1.998 30 40 ADEB Cc1ccc(C#N)cc1CO 75844803 IRVYZWCLOFTTEB-UHFFFAOYSA-N 147.177 1.359 30 40 ADEB N#C[C@H](N)Cc1ccc(Cl)cc1 95096681 ANTJMHXEYIZLJO-SECBINFHSA-N 180.638 1.733 30 40 ADEB N#Cc1cc(/C=N/O)ccc1F 95917769 XURKAMDMPSCECA-VZUCSPMQSA-N 164.139 1.505 30 40 ADEB CCCC(=O)OC1=C(C)O[C@@H](C)C1=O 100871323 JOLGAERKCZYHLF-LURJTMIESA-N 198.218 1.549 30 40 ADEB in-vitro CCC(N)=C1C(=O)CC(C)(C)CC1=O 100914519 RWLNAOQJGQBEPR-UHFFFAOYSA-N 195.262 1.567 30 40 ADEB COc1ccccc1OCCC=O 11569654 AEPRZNOOGRRPFB-UHFFFAOYSA-N 180.203 1.663 30 40 ADEB C/C(=N/CC(=O)O)c1ccccc1 13099335 HOWNYMIEBNTOBI-FLIBITNWSA-N 177.203 1.580 30 40 ADEB in-vitro Cc1cccc(N/N=C(\N)S)c1 13571578 ICOWYOCHWXYIQG-UHFFFAOYSA-N 181.264 1.566 30 40 ADEB C=C(C)CNC(=S)n1cccn1 35585850 HHEAILRMMDRJRT-UHFFFAOYSA-N 181.264 1.182 30 40 ADEB CC(=O)c1ccc(C#N)o1 39068705 QLVSENJSZBDVEW-UHFFFAOYSA-N 135.122 1.354 30 40 ADEB in-vitro CCC[C@H]1CCC(=O)[C@H](C=O)C1 43651619 AVRHHWKLNFCJBG-IUCAKERBSA-N 168.236 1.971 30 40 ADEB C=C[C@@H]1CC(=O)N1C(=O)OC(C)(C)C 72481905 KMXIODQKXXJTHV-SSDOTTSWSA-N 197.234 1.708 30 40 ADEB COc1ccc([C@](C)(O)CC#N)cc1 85877668 YWNKLKNTAAMQFN-LLVKDONJSA-N 191.230 1.816 30 40 ADEB Cc1cc([C@H]2CO2)n(C(C)C)n1 217530713 QELBAOAJCXRFBX-SECBINFHSA-N 166.224 1.844 30 40 ADEB C#Cc1cccc(F)c1[N+](=O)[O-] 604221811 OHNXNEMXJUPFCU-UHFFFAOYSA-N 165.123 1.715 30 40 ADEB CN[C@@H](C#N)c1ccc(C)cc1 19987941 LNZRZCQWIDFKRO-JTQLQIEISA-N 160.220 1.779 30 40 ADEB Cc1ccc(F)cc1NC(=O)/C=N/O 39947635 FRHLSDMTCUCUBU-VZUCSPMQSA-N 196.181 1.533 30 40 ADEB in-vitro Cc1cc(C(=O)NO)ccc1F 63056847 DPJSJAVUKQTLMY-UHFFFAOYSA-N 169.155 1.253 30 40 ADEB O=C1C=CC(=O)[C@H]2CC=CC[C@H]12 100060127 RLUZSEVUJQNQNV-YUMQZZPRSA-N 162.188 1.277 30 40 ADEB C=CCOC(=O)[C@H]1CC[C@H]2O[C@@H]2C1 100208671 WRGWYAZIVRHPFP-DJLDLDEBSA-N 182.219 1.283 30 40 ADEB CCCCB1OCCCO1 170155688 UDMVQMMUSQGSDO-UHFFFAOYSA-N 142.007 1.712 30 40 ADEB N#Cc1ccc(O)nc1[C@H]1CCCO1 257197521 CASMDPVGKZSBBG-MRVPVSSYSA-N 190.202 1.510 30 40 ADEB C/C=N/N(C)C(=N)c1ccccc1 5371937 PGUBGMHEBDTLQH-LHOWOOEJSA-N 175.235 1.949 30 40 ADEB O/N=C1\CCC[C@@H]1N1CCCCC1 5375805 WLNHPTJVEZBQTQ-SPQRFVMMSA-N 182.267 1.855 30 40 ADEB c1cc([C@@H]2CO2)ccn1 19730644 KRROYLIDJBSPDW-ZETCQYMHSA-N 121.139 1.153 30 40 ADEB COC(=S)CCS 36613072 XZUQHKCXBCBFKF-UHFFFAOYSA-N 136.241 1.280 30 40 ADEB C=CCCCO[C@@H]1CCCNC1 42775922 QAKWIZZGGHEVOC-SNVBAGLBSA-N 169.268 1.721 30 40 ADEB C#Cc1ccnc(C(F)(F)F)n1 85388630 CJYAPWBYJDEZTP-UHFFFAOYSA-N 172.109 1.477 30 40 ADEB C[C@]12CN(N)[C@]3(C#N)C[C@@H]1CC[C@@]23C 100746601 KOBZMOTXVJXKAM-NAKRPEOUSA-N 191.278 1.264 30 40 ADEB CCc1ccc(C#N)n1CCOC 225302691 PWDFEBBRZXFFKW-UHFFFAOYSA-N 178.235 1.569 30 40 ADEB C=CCN(CC=C)C(=O)C(=C)C 1577280 HGJDNBZIDQOMEU-UHFFFAOYSA-N 165.236 1.763 30 40 ADEB CC#CCCCCC(=O)O 1599859 ZRKZAXDHUVSRTO-UHFFFAOYSA-N 140.182 1.655 30 40 ADEB C#CC(=O)Nc1ccccc1 4105770 MJTDYWXUZKOVHX-UHFFFAOYSA-N 145.161 1.258 30 40 ADEB N#Cc1c(Cl)nc2ccccn12 21949194 RJVNGCCLBNOBSJ-UHFFFAOYSA-N 177.594 1.859 30 40 ADEB in-vitro C1CCC(C[C@@H]2CO2)C1 34077502 PSBATMRQJOXMIS-MRVPVSSYSA-N 126.199 1.966 30 40 ADEB in-vitro N#CCC(=O)COCc1ccccc1 34336110 YSKQUFWFVBBDFD-UHFFFAOYSA-N 189.214 1.686 30 40 ADEB C#CCN(C)Cc1ccc(OC)cc1 42211294 RXBHBEQTQDMBRF-UHFFFAOYSA-N 189.258 1.760 30 40 ADEB C=C1CC[C@@H](C(=O)O)C1 59613938 KXWCTOFUEWEPHD-ZCFIWIBFSA-N 126.155 1.427 30 40 ADEB C#CCCNC(=O)NC(CC)CC 70640795 RKHCMBRNGODWPA-UHFFFAOYSA-N 182.267 1.498 30 40 ADEB C#C[C@@H](N)c1ccc(C)cc1 83945081 GFRNJRWOOFZAAH-SNVBAGLBSA-N 145.205 1.628 30 40 ADEB CCC1(CC)O[C@@]1(C)C(=O)OC 85657882 OMVAZKXVNZHTSG-QMMMGPOBSA-N 172.224 1.507 30 40 ADEB C=C(OCCC)[C@@H](N)C[C@H]1CCOC1 95080268 YHQSWLUGZGRKOO-MNOVXSKESA-N 199.294 1.681 30 40 ADEB in-vitro C#CCNC(=O)[C@@H]1C[C@@H]1c1ccccc1 95096770 PUONBDZZXDUAKI-VXGBXAGGSA-N 199.253 1.540 30 40 ADEB C#Cc1cnc(Cl)nc1 95761575 DSPBPHGCXOTQQN-UHFFFAOYSA-N 138.557 1.111 30 40 ADEB in-vitro C/C=C/C=C/C=N\O 104323356 JVAZBPIFVPVRSK-NXCITBJVSA-N 111.144 1.579 30 40 ADEB N#CC(=O)Nc1cccc([N+](=O)[O-])c1 104936918 SNESAPGGRHZPPC-UHFFFAOYSA-N 191.146 1.057 30 40 ADEB N#CCn1ccc(-c2ccncc2)n1 409443947 XDWKEXAOFVJTNC-UHFFFAOYSA-N 184.202 1.469 30 40 ADEB CC(C)(C#N)c1ccncc1 19722047 NUVCRWNHZFZISU-UHFFFAOYSA-N 146.193 1.883 30 40 ADEB in-vitro CCCC(=O)CC#N 19736841 FKRWZYAOIGUMNA-UHFFFAOYSA-N 111.144 1.269 30 40 ADEB in-vitro Cc1ccc(/C=N/NCCC#N)cc1 28289459 UUIGBHCGEOOCNQ-NTEUORMPSA-N 187.246 1.832 30 40 ADEB N#CC1(N2CCCC2)CCOCC1 37355559 HCBNNXSNPDALJJ-UHFFFAOYSA-N 180.251 1.155 30 40 ADEB in-vitro Cc1nc(C)c(C(=O)CC#N)s1 74303626 GPIJLGHVQLPQIZ-UHFFFAOYSA-N 180.232 1.856 30 40 ADEB N#Cc1c(C2CC2)noc1N 107076736 IZVLPNAVMNNOQI-UHFFFAOYSA-N 149.153 1.006 30 40 ADEB C[C@@H](Oc1cccc(F)c1)[C@H]1CO1 165960366 TUKPVZIGSKUPJJ-GMSGAONNSA-N 182.194 1.992 30 40 ADEB N#Cc1cn(-c2cccnc2)cn1 217748292 LIGVVMZSNVESJD-UHFFFAOYSA-N 170.175 1.139 30 40 ADEB C#CC[N+](CC)(CC)CC#CC=C 1819785 GXGHDADVGVDEMN-UHFFFAOYSA-N 176.283 1.666 30 40 ADEB CN(C)/C=N/c1ccc(O)cc1 2386941 YXTSZBNGJXQOIM-JXMROGBWSA-N 164.208 1.614 30 40 ADEB CC(C)(C)c1n[nH]cc1C#N 5177956 LGZGLUKZDQJDPY-UHFFFAOYSA-N 149.197 1.579 30 40 ADEB N#Cc1cc(-c2ccccc2)c[nH]c1=O 8670324 PPAIIRSMKNKVOH-UHFFFAOYSA-N 196.209 1.914 30 40 ADEB O=C(Cc1ccccc1Cl)NO 19503651 TYKWNWMLKNCDRI-UHFFFAOYSA-N 185.610 1.388 30 40 ADEB in-vitro N#Cc1cnc2ccccc2c1N 32500777 VBMNWPOIPHHUSC-UHFFFAOYSA-N 169.187 1.689 30 40 ADEB CC(=O)Nc1ccc(C#N)cc1C#N 71404316 RMNRRUFHRABYGE-UHFFFAOYSA-N 185.186 1.388 30 40 ADEB CNc1ccc(F)cc1C#N 71495377 BPCRUEPTQWYLFX-UHFFFAOYSA-N 150.156 1.739 30 40 ADEB O/N=C1/C[C@@H]2CCC[C@@](O)(C1)C2 217620116 XHGWVKYRKVCBDX-RSHBGNIXSA-N 169.224 1.532 30 40 ADEB CCc1c(C=O)cc(C#N)n1CC 225303405 GARFSCSPYCPAMP-UHFFFAOYSA-N 176.219 1.755 30 40 ADEB CCCC(=O)C[n+]1ccccc1 1640973 ZKHCZRRACMVFAJ-UHFFFAOYSA-N 164.228 1.343 30 40 ADEB C/N=C/c1ccccc1OC 5132982 BKWMHLUBGZTQLW-JXMROGBWSA-N 149.193 1.744 30 40 ADEB in-vitro Sc1nnc(NN=C2CCCC2)[nH]1 5896934 POVXALXBIPZFRP-UHFFFAOYSA-N 197.267 1.435 30 40 ADEB C#CCC(=C)C(=O)OCC 32303082 KOZQCKWPLUNGNH-UHFFFAOYSA-N 138.166 1.129 30 40 ADEB N#Cc1cscc1N 34330491 DQQYHRHJUXPLIV-UHFFFAOYSA-N 124.168 1.202 30 40 ADEB N#Cc1cc(C=O)ccc1O 39061652 PWQHSYDCGDVARU-UHFFFAOYSA-N 147.133 1.076 30 40 ADEB in-vitro NC(N)=Nc1cc(F)c(F)c(F)c1 40175496 QMEFQTPZTSUWDT-UHFFFAOYSA-N 189.140 1.009 30 40 ADEB CCOC(=O)C(CCC#N)CCC#N 44069318 IRGJWVDXONAJSB-UHFFFAOYSA-N 194.234 1.773 30 40 ADEB C#Cc1ccc(NC)nc1 72231307 LIHITMAWIBHCIG-UHFFFAOYSA-N 132.166 1.105 30 40 ADEB CCOC(=O)[C@H](C)CCC#N 75542085 AHCAWPWXVWWKOH-SSDOTTSWSA-N 155.197 1.489 30 40 ADEB in-vitro c1ccc(CN2CC[C@@H]3O[C@H]3C2)cc1 100419725 JFKIYXNTBUQZJM-RYUDHWBXSA-N 189.258 1.660 30 40 ADEB CO[C@@H](C=O)C1CCCCC1 107158675 BJDZWBQRBDMRCH-VIFPVBQESA-N 156.225 1.781 30 40 ADEB N#CCCCCN1CCCC[C@H]1O 199791794 RZTOKMYEHGAFDD-SNVBAGLBSA-N 182.267 1.485 30 40 ADEB N#CCC(=O)c1cnccc1Cl 228942111 NBHDSXXDSNILJV-UHFFFAOYSA-N 180.594 1.831 30 40 ADEB C#CC1(CC)CC1 584881017 UTYCGHILMVUIRZ-UHFFFAOYSA-N 94.157 1.810 30 40 ADEB C/C(=N/Nc1ccccc1)C(=O)O 78027 CSTSUTMIORLRIN-YFHOEESVSA-N 178.191 1.559 30 40 ADEB Cc1ccccc1/C=N/n1cnnc1 520726 WFXHZDHDHXPXMP-AWNIVKPZSA-N 186.218 1.469 30 40 ADEB COc1ccccc1CCC=O 1686550 FIMNMFRUQUMXEV-UHFFFAOYSA-N 164.204 1.827 30 40 ADEB in-vitro N#Cc1nnc2ccccc2c1N 13219353 KHULBBOZCOBYHE-UHFFFAOYSA-N 170.175 1.084 30 40 ADEB in-vitro C#CC(=O)c1ccc(F)cc1 39241067 ACUGGDVMDPMOFH-UHFFFAOYSA-N 148.136 1.642 30 40 ADEB C=CCNC(=O)OCC(F)(F)F 47844007 ZTMVEWXRERMAJE-UHFFFAOYSA-N 183.129 1.461 30 40 ADEB in-vitro CC(C)/N=C(/N)Cc1ccccc1 59924576 HGSPIGUIRLDHSH-UHFFFAOYSA-N 176.263 1.995 30 40 ADEB N#Cc1cc(Cl)ncc1N 95918539 DTQSUVFMNQZQEG-UHFFFAOYSA-N 153.572 1.189 30 40 ADEB in-vitro C[C@H]1CCO[C@@H]([C@H]2OC2(C)C)C1 96034509 WJXPSIYAXOVSRJ-DJLDLDEBSA-N 170.252 1.979 30 40 ADEB COC1(C=O)CCCC1 97053944 GKVKYSSIHCDQOL-UHFFFAOYSA-N 128.171 1.145 30 40 ADEB in-vitro CC1/C(=N\O)CC/C1=N/O 100950813 KLAPNXPBZHYZNT-SFECMWDFSA-N 142.158 1.077 30 40 ADEB N#CC1CCN(c2nccs2)CC1 306463599 IGSULKASSJAYKN-UHFFFAOYSA-N 193.275 1.883 30 40 ADEB CN/N=C/c1ccc(SC)cc1 3275948 FWUWEICQTDXQAN-YRNVUSSQSA-N 180.276 1.962 30 40 ADEB Cc1cn2ccc(C#N)cc2n1 74342363 XOEVDPHIYOLYBA-UHFFFAOYSA-N 157.176 1.514 30 40 ADEB CCOCC1(C#N)CC1 85390221 GMTCWSPSEBRJQD-UHFFFAOYSA-N 125.171 1.327 30 40 ADEB CCn1ccnc1CN[C@H](C)CC#N 96013585 SQSCACRICFYEMD-SECBINFHSA-N 192.266 1.295 30 40 ADEB CCCCCCCNC=O 1598919 YAUHDTOEJHVKJO-UHFFFAOYSA-N 143.230 1.703 30 40 ADEB in-vivo CCCCCCC[C@H](O)C(=O)O 2508103 BTJFTHOOADNOOS-QMMMGPOBSA-N 174.240 1.792 30 40 ADEB in-vitro C=CCNc1nc(C)c(C(=O)O)s1 4575171 JQNBZZJKQDHVBP-UHFFFAOYSA-N 198.247 1.748 30 40 ADEB C#CCOCCOCc1ccccc1 5380571 HVWDAJNJAYQQSU-UHFFFAOYSA-N 190.242 1.853 30 40 ADEB COCC(C)(C)C#N 34080224 CEMLHCYKDRPMSS-UHFFFAOYSA-N 113.160 1.183 30 40 ADEB in-vitro N#Cc1ccc2[nH]cc(C=O)c2n1 44712862 LSXUGDWXGMGLLS-UHFFFAOYSA-N 171.159 1.247 30 40 ADEB in-vitro N#C[C@H](CO)Cc1cccs1 63064091 VLGGRPUWGPUWSJ-SSDOTTSWSA-N 167.233 1.423 30 40 ADEB in-vitro CCOC(=O)[C@@H](C=O)C1CCC1 85396609 KEJCVVGQMQTEBF-QMMMGPOBSA-N 170.208 1.165 30 40 ADEB CN(C)c1ccc(C#N)nc1 95348343 XVVXHYBNPXIIMO-UHFFFAOYSA-N 147.181 1.019 30 40 ADEB in-vitro C#CCN1CCCCCC1 95939081 ZGDDMEFVIIIJBM-UHFFFAOYSA-N 137.226 1.496 30 40 ADEB in-vitro C/C(=N/O)c1ccc2c(c1)OCCO2 100067421 OVZBNCGFDLVCLL-XFFZJAGNSA-N 193.202 1.656 30 40 ADEB CCC1CC(C=O)C1 101444772 AFRINSHOBQKVMN-UHFFFAOYSA-N 112.172 1.622 30 40 ADEB N#C[C@H]1CCc2cn[nH]c2C1 219195774 YFHWVZRBBGQYBH-LURJTMIESA-N 147.181 1.038 30 40 ADEB CN(C)C=NC(=O)c1ccccc1 256167239 DKWUEAZDXGFDFD-UHFFFAOYSA-N 176.219 1.417 30 40 ADEB C#C[C@]1(O)C[C@@H](C)N[C@H]2CCCC[C@H]21 4111132 CGXPLMNBJQMOOL-WYUUTHIRSA-N 193.290 1.291 30 40 ADEB C=C1C(=O)C(CCC)=C(CC)[C@H]1O 5758998 GUSKKZMPZZXQCY-JTQLQIEISA-N 180.247 1.993 30 40 ADEB C/[N+]([O-])=C\c1ccccc1[N+](=O)[O-] 16051347 OGMOYZKACAZVKU-RMKNXTFCSA-N 180.163 1.154 30 40 ADEB N#C[C@@H](C=O)c1ccc2c(c1)OCO2 16929279 NSSRXTKVJVFBGK-QMMMGPOBSA-N 189.170 1.221 30 40 ADEB CN(C)C(C)(C)C#CBr 35077770 NJBAGPGAWQTRCP-UHFFFAOYSA-N 190.084 1.682 30 40 ADEB C#Cc1ccccc1CN 39048991 CJYSAKUWUWOCIE-UHFFFAOYSA-N 131.178 1.127 30 40 ADEB C=C(C)COCC[C@H]1CCCNC1 42772053 RYCPTEVALJIOFT-LLVKDONJSA-N 183.295 1.969 30 40 ADEB COc1ccc(O[C@H](C)[C@@H]2CO2)cc1 197192438 QCHOXYJUYGIHGA-KCJUWKMLSA-N 194.230 1.861 30 40 ADEB N#Cc1c(Cc2ccccc2)noc1N 225849418 CXBOQBSQYXQZCF-UHFFFAOYSA-N 199.213 1.719 30 40 ADEB C#Cc1cn(C(F)F)nc1C 253408048 XBTLYVJCUZNRGO-UHFFFAOYSA-N 156.135 1.568 30 40 ADEB CC(C)(C)OC(=O)N1CCC[C@@H]2O[C@@H]21 306287690 LMEUWPRMSAYCBV-YUMQZZPRSA-N 199.250 1.742 30 40 ADEB Cc1c(C#N)c2n(c1C)CCN2 1614692 DCDDRBMSYNDNNO-UHFFFAOYSA-N 161.208 1.402 30 40 ADEB Cc1ccc(C#CC(C)(C)O)cn1 13283735 KJJAFWJUOBJLAZ-UHFFFAOYSA-N 175.231 1.512 30 40 ADEB C=C1CC[C@H](C(=O)C(=O)O)C1(C)C 72207106 SUFXTKUCVGESJA-SSDOTTSWSA-N 182.219 1.633 30 40 ADEB N#CCc1nc2cc(F)c(F)cc2[nH]1 76561696 HZSGOYORNBQVSL-UHFFFAOYSA-N 193.156 1.907 30 40 ADEB C/C(=N\O)C(F)F 100067273 VNWVMFRXDOXYPP-QHHAFSJGSA-N 109.075 1.102 30 40 ADEB in-vitro C/[N+]([O-])=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100746463 VCMGIVPDDMGHGE-VXJQHOMMSA-N 195.262 1.593 30 40 ADEB O/N=C1\C[C@@H]2C=CC=C[C@H]3[C@@H]1[C@H]23 104278435 UJVAVIPXGGHSMT-ZEESDKHJSA-N 161.204 1.825 30 40 ADEB C=CC12C3[C@@H]4[C@H]5C[C@@H]([C@H]1[C@H]52)[C@@H]34 104283360 AECNVNHSMYWLCL-YZKHFGINSA-N 144.217 1.930 30 40 ADEB C=CCCNCCC=C 104589022 YDUIRQHSXOFAIE-UHFFFAOYSA-N 125.215 1.728 30 40 ADEB F[C@H]1O[C@H]1C(F)(F)F 217855936 ULFHADFFJVZYKF-NCGGTJAESA-N 130.040 1.243 30 40 ADEB CCCCC1=C[C@]1(C#N)[N+](=O)[O-] 1637725 FQESXIMXYIVQQM-MRVPVSSYSA-N 166.180 1.656 30 40 ADEB CC(C)OCCCNCCC#N 3384219 MCDNEVMYDZRGNX-UHFFFAOYSA-N 170.256 1.305 30 40 ADEB O=C(/C=C/c1ccc(Cl)cc1)NO 12583773 YPYUWBDOEMPXSK-ZZXKWVIFSA-N 197.621 1.859 30 40 ADEB in-vivo O/N=C\c1cccn1-c1nccs1 13142729 QWKWBSFRUIISGJ-POHAHGRESA-N 193.231 1.742 30 40 ADEB C#CCN1CCC(C(F)(F)F)CC1 20247155 ONRYAOYLQQJFFI-UHFFFAOYSA-N 191.196 1.894 30 40 ADEB N#C[C@@H](N)c1ccsc1 21950033 JGVBAZCHRMIVLP-ZCFIWIBFSA-N 138.195 1.271 30 40 ADEB in-vitro COCC(=O)[C@H](C#N)c1ccccc1 36631432 VGZSZUVRQQDYIQ-SNVBAGLBSA-N 189.214 1.509 30 40 ADEB O=CCc1cnc2ccccc2c1 60710419 VBDZVURSSPHSNV-UHFFFAOYSA-N 171.199 1.976 30 40 ADEB N#Cc1ccc2[nH]nc(O)c2c1 76190416 DRRROJSQDLKGSR-UHFFFAOYSA-N 159.148 1.140 30 40 ADEB C#Cc1ccc(N2CCOCC2)cc1 88189781 GCDSLECRPQHOJR-UHFFFAOYSA-N 187.242 1.505 30 40 ADEB COc1ccsc1/C=N/O 95836550 XXIPAWTYWWUXSE-QPJJXVBHSA-N 157.194 1.565 30 40 ADEB OCC1[C@@H]2CCC#CCC[C@@H]12 139341188 NSVXZMGWYBICRW-RKDXNWHRSA-N 150.221 1.418 30 40 ADEB C[C@H](F)CO[C@H](C)C#N 260964867 JKRFMOQSTKJADI-NTSWFWBYSA-N 131.150 1.273 30 40 ADEB C[C@H](C#N)OCCCF 260967479 JZHQGTAQAUWXKG-ZCFIWIBFSA-N 131.150 1.275 30 40 ADEB COC(=S)N/N=C/c1ccccc1 5526485 IYNOMPCHWKXAAM-JXMROGBWSA-N 194.259 1.541 30 40 ADEB CO[C@@H](C)CCOC(=O)CCS 31392992 APWBGRBFKMJPLW-ZETCQYMHSA-N 192.280 1.275 30 40 ADEB in-vitro Cc1n[nH]c(-c2ccc(C#N)cc2)n1 34978994 AIJXTZSYPLDYIB-UHFFFAOYSA-N 184.202 1.652 30 40 ADEB in-vitro C=CCNC(=O)c1ccoc1 39064685 BFGDZPWSPKYMBW-UHFFFAOYSA-N 151.165 1.195 30 40 ADEB C=CCN1CCC[C@@H](C(=O)OCC)C1 39985807 VBPPHAFRXRCDSE-SNVBAGLBSA-N 197.278 1.448 30 40 ADEB C#CC[C@@](C)(O)c1cccc(OC)c1 63076740 HPULPOURBLHBDW-GFCCVEGCSA-N 190.242 1.926 30 40 ADEB N#Cc1c(F)cc(CN)cc1F 75927813 BJXFKAAHNWGWCF-UHFFFAOYSA-N 168.146 1.295 30 40 ADEB O=CCC(=O)c1cc(F)ccc1F 101835643 NKHFTLUOGWAJBF-UHFFFAOYSA-N 184.141 1.737 30 40 ADEB C[C@@H]1C2=C(CCCC2=O)O/C1=N\O 104195285 SOYYFHTZWDRSKD-QLKNVKLRSA-N 181.191 1.448 30 40 ADEB COc1c(C#N)cccc1C(=O)O 142990456 DWOMVQWHQSDWDZ-UHFFFAOYSA-N 177.159 1.265 30 40 ADEB ON=Cc1cc(F)c(F)c(F)c1 252451686 BQJVFOZBRXVAIV-UHFFFAOYSA-N 175.109 1.912 30 40 ADEB Cc1ccccc1-n1cnc(C#N)c1N 257197752 ILOLBLDDIQVJQR-UHFFFAOYSA-N 198.229 1.635 30 40 ADEB CCOC(=O)[C@](F)(C#N)CC 2035878 FLWFTTAUWFVVAU-SSDOTTSWSA-N 159.160 1.191 30 40 ADEB C#C[C@H](O)c1ccc(OC)cc1 5733490 NJWJWMOLQUOFJR-JTQLQIEISA-N 162.188 1.362 30 40 ADEB in-vitro N#Cc1ccn2ccccc12 5778067 IKMSBSJONUMYEI-UHFFFAOYSA-N 142.161 1.811 30 40 ADEB O=C(O)CCCCS 13519063 GCIZMJUHGHGRNW-UHFFFAOYSA-N 134.200 1.171 30 40 ADEB in-vivo CC(=O)c1cc(C#N)cc([N+](=O)[O-])c1 22113179 VYWLVCPVZAGZNQ-UHFFFAOYSA-N 190.158 1.669 30 40 ADEB C=CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 100207982 HOADZLUEDQUBQV-RKDXNWHRSA-N 193.246 1.348 30 40 ADEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N\O)[C@@H]2N 100364749 OGTKYQNLHJRKMD-KKKJCUJCSA-N 182.267 1.600 30 40 ADEB Cc1c(C(F)F)n[nH]c1C#N 217780258 IOQSTSBYHKXLQN-UHFFFAOYSA-N 157.123 1.527 30 40 ADEB C=CC(=O)O[C@H](C)C(=O)O[C@H](C)C=C 1698685 JBHOMYYBUJZMPN-HTQZYQBOSA-N 198.218 1.222 30 40 ADEB N#C[C@H](N)C1CCCCC1 20282163 CBRUYTAKOYULDK-QMMMGPOBSA-N 138.214 1.418 30 40 ADEB in-vitro Cc1nn(CCC#N)c(C)c1C 34925054 BJOFVZOORDMPBQ-UHFFFAOYSA-N 163.224 1.722 30 40 ADEB O=CCCCC1CC1 82150793 SVABGPAHHLRXFI-UHFFFAOYSA-N 112.172 1.766 30 40 ADEB CN(C)/C=C\C(=O)C(F)(F)F 100037597 OPFMBYIQGSJDOB-ARJAWSKDSA-N 167.130 1.193 30 40 ADEB O=C1c2ccccc2CC[C@@H]1[N+](=O)[O-] 101035888 AFWGQFSYASSTII-VIFPVBQESA-N 191.186 1.461 30 40 ADEB N#C[C@@H]1CNC[C@@H]1c1ccccc1F 259678056 LDEHKKKJPDDYKF-SCZZXKLOSA-N 190.221 1.652 30 40 ADEB C[C@H]1OC12CCC2 710681223 NHQXDKMNCSPLBN-RXMQYKEDSA-N 98.145 1.328 30 40 ADEB C=CCn1ccc(=O)nc1SC 1569490 XOGXTDSAGARRIS-UHFFFAOYSA-N 182.248 1.151 30 40 ADEB Cc1ccc(C(=O)NO)c(C)c1 19435330 WOUMJQFXRPYJPH-UHFFFAOYSA-N 165.192 1.422 30 40 ADEB C[C@]12CCC(=O)C=C1CC[C@@H]2O 39375510 VQOIXUDPFMOECD-UWVGGRQHSA-N 166.220 1.437 30 40 ADEB C#CCOc1c(OC)cccc1OC 42011992 ZNKBRGAOWNVFNG-UHFFFAOYSA-N 192.214 1.716 30 40 ADEB C=CCNc1ncccc1[N+](=O)[O-] 54614021 YSATXWQHDOTLPT-UHFFFAOYSA-N 179.179 1.588 30 40 ADEB N#CCc1n[nH]c2c1CCCC2 72209772 WYMDMUWPLFRBDF-UHFFFAOYSA-N 161.208 1.355 30 40 ADEB COC(=O)/C=C/c1ccccc1C#N 75577556 IAAPYNQXOSADHV-VOTSOKGWSA-N 187.198 1.744 30 40 ADEB O=C[C@H]1COCc2ccccc21 79598328 LGRNTDGHFKCLDL-VIFPVBQESA-N 162.188 1.499 30 40 ADEB in-vitro COc1ccc(C(=O)CC=O)cc1 95851228 PTBNNFFSVCLJBS-UHFFFAOYSA-N 178.187 1.467 30 40 ADEB O/N=C/CCC/C=N/O 100441628 AVRPCDNPQAKCNP-YDFGWWAZSA-N 130.147 1.077 30 40 ADEB in-vitro CCc1nc(N)nc(CC)c1C#N 196777577 TUJFHQDZTIIXLQ-UHFFFAOYSA-N 176.223 1.055 30 40 ADEB N#Cc1ccccc1[C@H](N)CC(=O)O 2586188 PEKIOWFHUILRIF-SECBINFHSA-N 190.202 1.033 30 40 ADEB N#Cc1c(N)cn2ccccc12 28047615 XXPJGCRDTIPKJP-UHFFFAOYSA-N 157.176 1.393 30 40 ADEB in-vitro CCOc1csc(N)c1C#N 34140350 FPLKSYDDWQIJCU-UHFFFAOYSA-N 168.221 1.601 30 40 ADEB SCCc1cccnc1 34199697 WQQJXTMFJYSLPT-UHFFFAOYSA-N 139.223 1.554 30 40 ADEB CCc1nc(CC#N)cs1 38342210 UUMUGPFHNVGYFH-UHFFFAOYSA-N 152.222 1.772 30 40 ADEB in-vitro C=C(F)C(F)F 64370169 JMRIJKGIVGYIAD-UHFFFAOYSA-N 96.051 1.735 30 40 ADEB N#CCc1nc(C(F)(F)F)no1 67425174 ADAQPZDKCORKTL-UHFFFAOYSA-N 177.085 1.154 30 40 ADEB CCOC(=O)[C@@H]1OC1(CC)CC 84324772 TUICTJSRDHEMDF-ZETCQYMHSA-N 172.224 1.507 30 40 ADEB CN(C)/N=N\c1cc(C#N)cc(C#N)c1 104196694 VAPRWCSWLYNLDR-YPKPFQOOSA-N 199.217 1.990 30 40 ADEB CCCCCn1nc(C)c(C#N)c1N 225835745 PSCHUKAVCLRGMO-UHFFFAOYSA-N 192.266 1.836 30 40 ADEB CCN1Cc2ccccc2C[C@H]1C=O 242701729 WMTFENIOYRSDQP-LBPRGKRZSA-N 189.258 1.632 30 40 ADEB CCOC(C#CC(=O)C(C)C)OCC 1589075 PDSWUCMPSAQHEN-UHFFFAOYSA-N 198.262 1.614 30 40 ADEB Cc1ccc(/C=N\NC(=N)S)o1 4480785 RQJRLTWHBACGOZ-WTKPLQERSA-N 183.236 1.376 30 40 ADEB COC(=O)C#Cc1cccs1 5510655 ISIABEIVNYSSSY-UHFFFAOYSA-N 166.201 1.273 30 40 ADEB C/C(N)=N/OCc1ccccc1 5520795 VDHDMDWRERYUAV-UHFFFAOYSA-N 164.208 1.495 30 40 ADEB C[C@H]1C[C@@H](C)CN(CCC#N)C1 19507529 IQEZHJBCMSTCAW-AOOOYVTPSA-N 166.268 1.878 30 40 ADEB Cc1ccc(C)c(C#CCO)c1 37470656 SAUPKLXHLFXREM-UHFFFAOYSA-N 160.216 1.647 30 40 ADEB C#Cc1ccc(C#C)c([N+](=O)[O-])c1 38862004 CWBMRLUVZIIYHK-UHFFFAOYSA-N 171.155 1.557 30 40 ADEB N/C(=N\O)C1(c2ccccc2)CCC1 43769335 JQAXUFHJYKIVLP-UHFFFAOYSA-N 190.246 1.855 30 40 ADEB N#C[C@@H](N)C1CCCC1 50272454 WOPVVVYENHYREL-SSDOTTSWSA-N 124.187 1.027 30 40 ADEB in-vitro N#C[C@@H]1CCC[C@@H](CC(=O)O)C1 74336663 ZUHZXCWLAYQRPX-HTQZYQBOSA-N 167.208 1.791 30 40 ADEB C#C[C@@H](N)[C@H]1CCc2ccccc21 83948157 IFTXHIPDAPWSQP-NWDGAFQWSA-N 171.243 1.677 30 40 ADEB CCCC#CC[C@H]1CCC(=O)O1 102942001 LNUHHJBOQMXWQP-VIFPVBQESA-N 166.220 1.886 30 40 ADEB biogenic N#C[C@H]1[C@@H]2C[C@@H]3C[C@@H](C2)C[C@H]1C3=O 169799664 CIDMJAUKOQQHLO-KBDSZGMXSA-N 175.231 1.761 30 40 ADEB CC#CC(=O)N[C@@H]1CSC1(C)C 306452815 WMUYRIFKGKAHPO-SSDOTTSWSA-N 183.276 1.020 30 40 ADEB O=C1C=C[C@@H]2CC[C@H]1C2 1636231 PLUPRDSFMNHWTH-BQBZGAKWSA-N 122.167 1.542 30 40 ADEB CCCC[n+]1ccccc1/C=N/O 5421373 QBUJXEYAWUYRCL-UHFFFAOYSA-O 179.243 1.582 30 40 ADEB CS/C(N)=N\N=C(C)C 12620338 RKPDHXGEFVRONA-UHFFFAOYSA-N 145.231 1.060 30 40 ADEB COC1(C=O)CCCCCC1 39062860 WEAOILDQGFCPFA-UHFFFAOYSA-N 156.225 1.925 30 40 ADEB CCN1c2ccccc2C[C@@H]1C=O 217552765 KVFUYPOSSRATDJ-SNVBAGLBSA-N 175.231 1.637 30 40 ADEB CC(=N/N=C(C)/C(C)=N/O)/C(C)=N/O 225620767 PCJWXOPHXZGOHE-GFJZJREDSA-N 198.226 1.523 30 40 ADEB C=CC[C@H]1CCCCC(=O)N1 336717 PEQHDCZVPRQCHM-QMMMGPOBSA-N 153.225 1.621 30 40 ADEB CNc1oc(-c2ccco2)nc1C#N 544462 SQVGKQSHJFMSQP-UHFFFAOYSA-N 189.174 1.848 30 40 ADEB C=CCn1cnc(C)c1 1672433 CCCXEUIYYWUDID-UHFFFAOYSA-N 122.171 1.378 30 40 ADEB C=CCOC(=O)C(C)C 5440339 QNBDJTKBKITRJI-UHFFFAOYSA-N 128.171 1.372 30 40 ADEB in-vitro N=C1C=C(N)C(=O)c2ccccc21 16968614 QDPCYPPJLOKHQK-UHFFFAOYSA-N 172.187 1.093 30 40 ADEB C=CCNc1cccnc1 20357584 RFMPVVXWDDGKJF-UHFFFAOYSA-N 134.182 1.680 30 40 ADEB in-vitro C=CCNc1cncc(Cl)n1 42783851 PTWIFMLFILWIGY-UHFFFAOYSA-N 169.615 1.728 30 40 ADEB C/N=C/c1cc2ccccc2[nH]c1=O 95483790 OHIMSRYZBVMNLO-KPKJPENVSA-N 186.214 1.577 30 40 ADEB CC(=O)OC[C@]1(CC#N)C[C@@H]1F 98181771 YHYLUXSBVGFFLY-YUMQZZPRSA-N 171.171 1.191 30 40 ADEB Cc1ccc(C=NO)c(F)c1 257352688 MRTSILFKBWKEBM-UHFFFAOYSA-N 153.156 1.942 30 40 ADEB C=C(C)Cn1c(=O)[nH]c2ccccc21 553163 WVQWXGGOVLVMSB-UHFFFAOYSA-N 188.230 1.906 30 40 ADEB CC[C@@H](C)[C@@H](C)C=O 1699268 BOHKXQAJUVXBDQ-RQJHMYQMSA-N 114.188 1.868 30 40 ADEB in-vitro N#C[C@@H]1C(=O)O[C@H]2CCCC[C@H]21 1716483 WPCKLDHNRJHJTM-FXQIFTODSA-N 165.192 1.242 30 40 ADEB C[N+]1(C)C[C@@H]2CCCC[C@H]1C2=O 1717425 GWJUMRWPHNKZPC-IUCAKERBSA-N 168.260 1.204 30 40 ADEB CCCCc1nc(C#N)c(C#N)[nH]1 4002665 OUWKJJQNRUVCPN-UHFFFAOYSA-N 174.207 1.496 30 40 ADEB in-vitro C[C@@]1([C@H]2CC[C@@]3(C)O[C@H]3C2)CO1 4579010 RBHIUNHSNSQJNG-QEYWKRMJSA-N 168.236 1.733 30 40 ADEB OC/N=C(/S)c1ccccc1 6514058 ULLWVDKMTKASGV-UHFFFAOYSA-N 167.233 1.313 30 40 ADEB N#Cc1cccc2[nH]nc(C=O)c12 14986016 KVSWGCCMZUFBAO-UHFFFAOYSA-N 171.159 1.247 30 40 ADEB in-vitro COc1ccc([C@@H](N)C#N)c(OC)c1 20175947 AYKGQQKLQZERIA-VIFPVBQESA-N 192.218 1.227 30 40 ADEB in-vitro C(=N/c1nccs1)\N1CCOCC1 58159197 DNEUGYGXZUJAPN-JXMROGBWSA-N 197.263 1.135 30 40 ADEB CNc1ccc(C#N)c(C)n1 72224092 QQYLNRAQAJMJMC-UHFFFAOYSA-N 147.181 1.303 30 40 ADEB O=[N+]([O-])c1cccc(OCCS)c1 87078777 LSMSLTVSNBSDAB-UHFFFAOYSA-N 199.231 1.903 30 40 ADEB O=C(C[N+](=O)[O-])c1ccc(Cl)cc1 100023635 HBTIYGUWYOHFGD-UHFFFAOYSA-N 199.593 1.799 30 40 ADEB CCO/C(=N\O)c1ccccc1 104089839 JGVKGYPQYMCAEA-KTKRTIGZSA-N 165.192 1.859 30 40 ADEB N#Cc1cncc(N)c1Cl 217534417 AYNPVVCLURUUBX-UHFFFAOYSA-N 153.572 1.189 30 40 ADEB Cc1cc2cccnc2n1CC#N 238513364 LYLPEVVHHXXDGN-UHFFFAOYSA-N 171.203 1.868 30 40 ADEB C#C[C@@H]1C[C@H]2CC[C@H]1O2 575423590 PCCVWRUEIPVQLB-BWZBUEFSSA-N 122.167 1.187 30 40 ADEB COCc1cc(C)nc(NO)c1C#N 1028086 CTAJMCGGQUPQRV-UHFFFAOYSA-N 193.206 1.209 30 40 ADEB C[N+](C)=C(Cl)Cl 1703149 WILYSFGDCDXQIC-UHFFFAOYSA-N 126.994 1.092 30 40 ADEB CNc1c(F)cc(C#N)cc1F 1719663 XEKBUYAWMHPKPL-UHFFFAOYSA-N 168.146 1.878 30 40 ADEB O/N=C1\C[C@@H]2CC[C@H]1C2 4787142 RPGSLIJSBHTVPW-SIAMPOQOSA-N 125.171 1.637 30 40 ADEB C[C@@H](C#N)CCC(=O)O 34016752 XRUKRHLZDVJJSX-RXMQYKEDSA-N 127.143 1.011 30 40 ADEB Fc1ccc(C[C@@H]2CO2)cc1 39222400 KAKVFQDCNJBRFO-SECBINFHSA-N 152.168 1.767 30 40 ADEB in-vitro CC[C@@H]1OCC[C@H]1C=O 75523134 BIWHGSNZVKXHSK-BQBZGAKWSA-N 128.171 1.000 30 40 ADEB C=C1C[C@H]2NC(=O)[C@@H]3[C@@H]2C=CC=C[C@@H]13 104281079 WWFCRZNFQFJGGI-ZDCRXTMVSA-N 187.242 1.419 30 40 ADEB [N-]=[N+]=Nc1ccc(O)c(C(N)=O)c1 225769676 GHQFVOSBGNPBJQ-UHFFFAOYSA-N 178.151 1.433 30 40 ADEB C=CCOc1cc(C)nc2ccnn12 585654479 IJNDPNITTSHFJZ-UHFFFAOYSA-N 189.218 1.603 30 40 ADEB C/C(=N/N)c1ccc([N+](=O)[O-])cc1 375222 AHKRDSPGMCQLDZ-POHAHGRESA-N 179.179 1.278 30 40 ADEB CC(=N)[C@H](C#N)C(=S)S 1573913 ANIYBTHRXYUGCN-BYPYZUCNSA-N 158.251 1.423 30 40 ADEB C#CCOc1ccc(NC)cc1 38056637 OCDDSDVCUYZTCB-UHFFFAOYSA-N 161.204 1.740 30 40 ADEB in-vitro N#CCc1cc(N)ccc1Cl 63110825 HFHGPZBZORSWGQ-UHFFFAOYSA-N 166.611 1.988 30 40 ADEB N#Cc1ccc(F)c(F)c1C=O 75926986 YZWKCBGMGUGKEW-UHFFFAOYSA-N 167.114 1.649 30 40 ADEB Cc1cc(Cl)c(C#N)c(=O)[nH]1 82401687 SAPSRQJMZHFDOW-UHFFFAOYSA-N 168.583 1.208 30 40 ADEB in-vitro Cc1cc(C)cc(C#CC(=O)O)c1 82501879 HQBBRBUHGKKFFK-UHFFFAOYSA-N 174.199 1.740 30 40 ADEB O/N=C/c1nc2ccccc2o1 4603593 VVTQRZVUIOHZMQ-WEVVVXLNSA-N 162.148 1.636 30 40 ADEB [N-]=[N+]=Nc1ccc(S(N)(=O)=O)cc1 12410597 UZEFHQIOSJWWSB-UHFFFAOYSA-N 198.207 1.276 30 40 ADEB in-vivo C=CCN(CC=C)C(=O)[C@@H](N)C(C)C 19484108 FSHNYEFUSFUQPW-JTQLQIEISA-N 196.294 1.170 30 40 ADEB CN(C)[C@H](C#N)c1cccn1C 20218522 JVCIARZKPVHKKX-SECBINFHSA-N 163.224 1.151 30 40 ADEB N#C[C@@H]1OC12CCCC2 32213896 GFCYZQVCDGGQOP-LURJTMIESA-N 123.155 1.222 30 40 ADEB N#Cc1cc(N)n(Cc2ccccc2)c1 33835901 ZUOZGUFYGQOOHF-UHFFFAOYSA-N 197.241 1.990 30 40 ADEB CC(=O)NCc1ccc(C#N)cc1 35973166 DVFXNRWWLXTVJX-UHFFFAOYSA-N 174.203 1.194 30 40 ADEB C#CCNc1ccccc1F 49136105 YIVLEUZTAKNXGG-UHFFFAOYSA-N 149.168 1.871 30 40 ADEB N#Cc1cccc(-c2ncc[nH]2)c1 82131875 QERNRIRJJZUTJA-UHFFFAOYSA-N 169.187 1.948 30 40 ADEB N[C@H](CS)Sc1ccccn1 95940653 FIXKEBAJVKLTRZ-LURJTMIESA-N 186.305 1.388 30 40 ADEB O=C1c2ccccc2OC[C@@H]1/C=N\O 104273129 PPZNTUXBLVDDKW-SYFUPATCSA-N 191.186 1.338 30 40 ADEB CCC(C#N)(C#N)CC 159689 AIEHSKCCVPIDNR-UHFFFAOYSA-N 122.171 1.840 30 40 ADEB N#CCCNOCc1ccccc1 1580882 KJFWRWDQZYNSMO-UHFFFAOYSA-N 176.219 1.621 30 40 ADEB C=CCNc1n[nH]c(C)c1[N+](=O)[O-] 3901210 GGMCNUOABIKFRW-UHFFFAOYSA-N 182.183 1.224 30 40 ADEB CC[C@@]1(Br)OC1=O 5104211 NEBIVZBPIFXKGV-SCSAIBSYSA-N 164.986 1.044 30 40 ADEB O=CCOc1ccccc1Cl 11569714 ASSIBPWXBDEJKL-UHFFFAOYSA-N 170.595 1.918 30 40 ADEB C#CCNCc1cccs1 19875402 FMPXGUCSWABEKQ-UHFFFAOYSA-N 151.234 1.471 30 40 ADEB CC[C@H](S)[C@@H](C)C=O 32165379 FSAGSGCELJTQFN-WDSKDSINSA-N 132.228 1.530 30 40 ADEB endogenous,in-man N#CCc1c[nH]c2cc(N)ccc12 66339021 ZSDQQJHSRVEGTJ-UHFFFAOYSA-N 171.203 1.816 30 40 ADEB CSc1nc(C)cc(C#N)n1 83269770 RCYXVIQAYWNBBF-UHFFFAOYSA-N 165.221 1.379 30 40 ADEB N#CC1(c2ncccc2F)CC1 95094252 PODBHVBDZYLTEJ-UHFFFAOYSA-N 162.167 1.776 30 40 ADEB CCOc1ccc(C#C[C@@H](C)O)cc1 95632075 MIWZEQADBQCZAD-SNVBAGLBSA-N 190.242 1.818 30 40 ADEB CCOc1ccc(N(O)C(C)=O)cc1 1759149 GPMYDZBSYQUDJZ-UHFFFAOYSA-N 195.218 1.827 30 40 ADEB C=C(C)CSc1nnc([C@@H](C)N)o1 6703856 GCZMOBCEGKUKNR-ZCFIWIBFSA-N 199.279 1.758 30 40 ADEB NCCC/C(=N\O)c1ccccc1 12505753 XXFTWOLXDXMNKL-ZRDIBKRKSA-N 178.235 1.604 30 40 ADEB CSc1nnc(C#N)s1 39140548 WNKOOEPXWOVDIJ-UHFFFAOYSA-N 157.223 1.132 30 40 ADEB in-vitro CSc1ccc(/C=N/O)cn1 72225079 XRSLCBAWVSVHAN-WEVVVXLNSA-N 168.221 1.612 30 40 ADEB C=CCC#CC 81145109 RIGMRFDIWRRSMS-UHFFFAOYSA-N 80.130 1.586 30 40 ADEB O/N=C/c1c[nH]nc1-c1ccccc1 100468526 DUCBDCRCLNKCRK-KPKJPENVSA-N 187.202 1.885 30 40 ADEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=N/O 100469303 YRNPDSREMSMKIY-GBWKOOTFSA-N 181.235 1.842 30 40 ADEB CC(C)n1cc(/C(Cl)=N/O)cn1 232798436 PEXUYQLTUWOXJC-YFHOEESVSA-N 187.630 1.839 30 40 ADEB N#CC12CCCC(CO)(C1)C2 575624006 SAXZMQHPUXLCCW-UHFFFAOYSA-N 151.209 1.453 30 40 ADEB N#CCC1(c2ccccc2)OCCO1 5602578 AXUHVWIDNBGPAD-UHFFFAOYSA-N 189.214 1.800 30 40 ADEB C=CCc1cc(O)c(O)c(OC)c1 14680087 BHIIRUKUMCZDIB-UHFFFAOYSA-N 180.203 1.835 30 40 ADEB biogenic,in-vitro C#C[C@@H](NC(C)=O)c1ccccc1 34427835 MDKARKRQSRKNGU-LLVKDONJSA-N 173.215 1.497 30 40 ADEB N#CC(F)(F)c1ccccn1 36533706 KFERDEOMWCDUCY-UHFFFAOYSA-N 154.119 1.697 30 40 ADEB N#Cc1ccc2[nH]c3c(c2c1)C[C@H](N)C3 66339715 UGVXXDSOHKIRJX-QMMMGPOBSA-N 197.241 1.465 30 40 ADEB N#Cc1cccc([C@@H]2CNCCO2)c1 69637419 TZCOXLOPBPHUEJ-NSHDSACASA-N 188.230 1.219 30 40 ADEB in-vitro C=C[C@H]1CC(=O)N1C(=O)OC(C)(C)C 72481906 KMXIODQKXXJTHV-ZETCQYMHSA-N 197.234 1.708 30 40 ADEB C[C@H]1Cc2cc(/C=N\O)ccc2O1 408710779 JZYVXTKVNXPCTP-KSRYWAHESA-N 177.203 1.818 30 40 ADEB C=CCCn1nc2c(cc1=O)CCC2 585384884 DUCHIOPBSYCNLB-UHFFFAOYSA-N 190.246 1.308 30 40 ADEB COC(=O)c1cc(CC#N)c(C)o1 55584 GYDJXALDDJJPEM-UHFFFAOYSA-N 179.175 1.441 30 40 ADEB C[C@]1(C(F)(F)F)CO1 34108632 GHTAXYFAHGPYPG-GSVOUGTGSA-N 126.077 1.338 30 40 ADEB in-vitro Cn1nc(CC#N)cc1C1CC1 41167668 QFDIVXYYQNEJRT-UHFFFAOYSA-N 161.208 1.364 30 40 ADEB Cc1cc(C)c(C#N)c(O)c1 75537911 YYBMNJCHYLBTSB-UHFFFAOYSA-N 147.177 1.881 30 40 ADEB O/N=C1\[C@@H]2C[C@H]3C[C@@H]1C[C@@H](C3)[C@@H]2O 100897044 BXKSYBSFYXAENA-HUVWQBQPSA-N 181.235 1.244 30 40 ADEB O=C(O)c1ccccc1/C=N/O 104156414 VLRVPJCWMLBRTQ-WEVVVXLNSA-N 165.148 1.193 30 40 ADEB C=C[C@@H](C)NCC1(C)COC1 229196300 VUZWXXRXWOBIPX-MRVPVSSYSA-N 155.241 1.187 30 40 ADEB Cc1cc(C=NO)c(C)n1C 245338753 OIHHMCJYZWMJEO-UHFFFAOYSA-N 152.197 1.450 30 40 ADEB CN(C)/C=C/C(=O)[C@@H]1CCCCC1=O 1384448 IFEPKNQVEZGKNV-FCZSHJHJSA-N 195.262 1.390 30 40 ADEB C=C[C@@]1(O)C[C@H]2CC[C@@H]1C2 5046163 KRHWBSKOSUBJED-DJLDLDEBSA-N 138.210 1.724 30 40 ADEB C=CC[C@H](C)C(=N)N 26898057 GOPKZZVILHEFLY-YFKPBYRVSA-N 112.176 1.135 30 40 ADEB COc1cc(C)c(/C=N/O)cn1 72222968 QIKABVRPBVNDKE-BJMVGYQFSA-N 166.180 1.207 30 40 ADEB Cc1nn(C(C)C)cc1C#CC(=O)O 72339648 XSWVKFGFZJVDLX-UHFFFAOYSA-N 192.218 1.209 30 40 ADEB CN(C)C[C@H]1CCC/C1=N/O 104289089 FVVHFWFLBFJLPR-HPWUZBQLSA-N 156.229 1.178 30 40 ADEB CCOC(=O)[C@H]1C[C@@H]2C[C@H](C=O)[C@@H]1C2 104357505 BSJZZKQIAVPBCF-IMSYWVGJSA-N 196.246 1.411 30 40 ADEB N#C[C@H]1OC12CCCC2 32213899 GFCYZQVCDGGQOP-ZCFIWIBFSA-N 123.155 1.222 30 40 ADEB C#CCn1cc(Cl)cn1 42012039 ADZNTQDIKOAPEK-UHFFFAOYSA-N 140.573 1.170 30 40 ADEB in-vitro CSCCCOC(=O)CS 44029964 CNFYMFGPHSETCO-UHFFFAOYSA-N 180.294 1.213 30 40 ADEB biogenic COc1ccc(/C=N/O)c(OC)c1 100026341 SFDRVCQSVTYHLU-UXBLZVDNSA-N 181.191 1.512 30 40 ADEB in-vitro COc1ccc(/C=N\O)cc1 100069401 FXOSHPAYNZBSFO-TWGQIWQCSA-N 151.165 1.503 30 40 ADEB CC1(C)C(=O)[C@H]2CC[C@@]1(C=O)C2 103708477 VFMWWKOLXKUBOJ-XVKPBYJWSA-N 166.220 1.581 30 40 ADEB Cn1cc(C=O)c2cccc(C#N)c21 199770554 ODRFSNFGRAEASI-UHFFFAOYSA-N 184.198 1.862 30 40 ADEB CC(=O)c1ccc(F)cc1C#N 200927016 QPYDBZLGNHINTM-UHFFFAOYSA-N 163.151 1.900 30 40 ADEB CC(C)N1CC[C@@]2(C)O[C@H]2C1 242548858 LXBDRNPODFUHDN-DTWKUNHWSA-N 155.241 1.258 30 40 ADEB Cc1cc(/C=N/O)c(O)c(/C=N/O)c1 246451 AEOUQFXLZJMDMT-ZVSIBQGLSA-N 194.190 1.317 30 40 ADEB COc1ccc(NCC#N)cc1 1613214 OWNQIZJEBGJLSW-UHFFFAOYSA-N 162.192 1.631 30 40 ADEB C=CCO[C@H](C)CC(C)(C)O 2227611 MGRZRZNDZICCBJ-MRVPVSSYSA-N 158.241 1.739 30 40 ADEB O=C[C@@H]1COC2(CCCCC2)O1 2506819 FFGZPNNLXMQFMO-MRVPVSSYSA-N 170.208 1.261 30 40 ADEB O=C1/C(=N/O)Nc2ccccc21 4579304 NGXLTYPELAIUHE-UHFFFAOYSA-N 162.148 1.083 30 40 ADEB CCOC(=O)[C@H]1C[C@H]2C[C@H](C=O)[C@@H]1C2 4791978 BSJZZKQIAVPBCF-JXUBOQSCSA-N 196.246 1.411 30 40 ADEB Cc1ccc(C)c(NC(=O)/C=N\O)c1 12417629 KNKJIFOQFOHKRI-WDZFZDKYSA-N 192.218 1.702 30 40 ADEB C#Cc1cnc2ccccc2n1 38973006 DSBXCMSDHQSXAW-UHFFFAOYSA-N 154.172 1.611 30 40 ADEB in-vitro C#CC12CC(Cl)(C1)C2 95922028 XGYSZJSCMIPMLV-UHFFFAOYSA-N 126.586 1.781 30 40 ADEB CCn1cc(C(=O)/C=C\N(C)C)cn1 101007461 GHLDTSBRZPTUIQ-WAYWQWQTSA-N 193.250 1.161 30 40 ADEB Cc1nc(-c2cnccn2)ccc1C#N 256052613 OARBFWMMZXWXFX-UHFFFAOYSA-N 196.213 1.719 30 40 ADEB N#CC12CCC(C1)C2 306145513 HHYHPOSGMYFMOR-UHFFFAOYSA-N 107.156 1.700 30 40 ADEB C[C@H](CC#N)N[C@H]1CSC1(C)C 306528666 BYLKLRUURJYRFT-SFYZADRCSA-N 184.308 1.772 30 40 ADEB C=CC[N+](CC)(CC)CC#CCO 1819957 IQQNOGHAIMGVCG-UHFFFAOYSA-N 182.287 1.025 30 40 ADEB CN(C[C@@H]1CO1)c1ccccc1 2044754 NEKXUGUSHFDYLZ-SNVBAGLBSA-N 163.220 1.522 30 40 ADEB C1CCN/C(=N\C[C@H]2CCCO2)CC1 2638297 BNJMXTJXVPKIRY-SNVBAGLBSA-N 196.294 1.728 30 40 ADEB CC(=O)/C=C(\C)Nc1ncccc1N 4576407 OYOQZLWSVVQXBK-VOTSOKGWSA-N 191.234 1.569 30 40 ADEB CC1CCN(C[C@H]2CO2)CC1 5066497 ZXECTFQQKBDZQX-VIFPVBQESA-N 155.241 1.117 30 40 ADEB in-vitro CSc1n[nH]c(N=[N+]=[N-])n1 17024990 LWKGUPJRBBJCOU-UHFFFAOYSA-N 156.174 1.468 30 40 ADEB Cc1cc(O)c(C#N)cc1O 19075660 FWMMLUYTBJSXQI-UHFFFAOYSA-N 149.149 1.278 30 40 ADEB C=CCNCC(F)F 37755664 GIGQBFJJTYMGIW-UHFFFAOYSA-N 121.130 1.027 30 40 ADEB C=CCOc1ccnc(C)n1 39053660 MOOJIRCDBOJMTI-UHFFFAOYSA-N 150.181 1.350 30 40 ADEB C=CCOCCOCC1CCNCC1 42776052 BDXKSCMFFBMTJM-UHFFFAOYSA-N 199.294 1.205 30 40 ADEB in-vitro O=CC1CC(F)(F)C1 66309451 WXUHWGRKLOGPGE-UHFFFAOYSA-N 120.098 1.231 30 40 ADEB N#CCc1nc(-c2ccsc2)no1 72329885 SDOQWHRZNFBQPL-UHFFFAOYSA-N 191.215 1.864 30 40 ADEB N#Cc1ccc(OCC(=O)O)cc1F 75880726 VRJLOBMJAAAJSB-UHFFFAOYSA-N 195.149 1.161 30 40 ADEB CC(C)(C#N)CC(=O)O 82707836 FXIFRFRKBIJVGN-UHFFFAOYSA-N 127.143 1.011 30 40 ADEB in-vitro C=CCC[C@@H](C)CN 82763113 JEDAVAJXFVJEJG-SSDOTTSWSA-N 113.204 1.547 30 40 ADEB N#CC1(c2ccc(F)nc2)CC1 95094256 PZSBXXZMSVCFSA-UHFFFAOYSA-N 162.167 1.776 30 40 ADEB N#Cc1cc2c(cc1F)NCC2 238542504 KOOOJZVCFWCCAX-UHFFFAOYSA-N 162.167 1.665 30 40 ADEB N#Cc1cc(Br)[nH]c1C#N 521824495 SZMNKRSIBWATKV-UHFFFAOYSA-N 196.007 1.521 30 40 ADEB CCCC[C@H]1CC=C/C(=N/C#N)N1 1573552 BORWGNXUTFAUAM-VIFPVBQESA-N 177.251 1.974 30 40 ADEB C=C(C)[C@H]1CC(=O)[C@]2(C)O[C@@H]2C1 4098372 YGMNGQDLUQECTO-SFGNSQDASA-N 166.220 1.699 30 40 ADEB endogenous,in-man Cc1cccc(C[C@@H](S)C(=O)O)c1 5546226 BUMQZDMLWMQOIX-SECBINFHSA-N 196.271 1.921 30 40 ADEB C=C(CO)C[C@@H](O)c1ccccc1 5600805 QRCPASPJZSIBLY-LLVKDONJSA-N 178.231 1.659 30 40 ADEB CCCC/C(=N/O)C(C)=O 14983448 UNXOODFFHJDRBC-FPLPWBNLSA-N 143.186 1.596 30 40 ADEB COc1ccc([C@H](N)C#N)cc1 20173419 SKNIWUSHIRPONJ-SECBINFHSA-N 162.192 1.219 30 40 ADEB in-vitro CCCOc1ccc(C#N)cc1N 26838172 GNKTXQNCPYJMAN-UHFFFAOYSA-N 176.219 1.929 30 40 ADEB Cc1ccc(C#CCO)cc1 32189029 RASSCMVYTLTTPK-UHFFFAOYSA-N 146.189 1.339 30 40 ADEB in-vitro CC(=O)OC[C@]1(CC#N)C[C@H]1F 98181773 YHYLUXSBVGFFLY-SFYZADRCSA-N 171.171 1.191 30 40 ADEB CCCOc1ccccc1/C(N)=N\O 6415459 ZDXKXSZWRWSJQU-UHFFFAOYSA-N 194.234 1.570 30 40 ADEB CC(=O)/C=C\c1ccc[n+](C)c1 12437010 SLXXTAXRRFQJGN-WAYWQWQTSA-N 162.212 1.113 30 40 ADEB N#CC1(C#N)[C@H]2CC[C@H](C2)C1(C#N)C#N 18067391 NOCISPHYYOGDFS-DTORHVGOSA-N 196.213 1.483 30 40 ADEB C=CCSc1nc(C)cc(=O)[nH]1 18088325 JOFZOGAPEWTUMI-UHFFFAOYSA-N 182.248 1.356 30 40 ADEB CC(C)C(=O)N1CCC(=NO)CC1 19478035 PXSVBSBHPUBBCU-UHFFFAOYSA-N 184.239 1.095 30 40 ADEB C#Cc1ccccc1CC(=O)OC 40448603 QSWROZWGTVXDSO-UHFFFAOYSA-N 174.199 1.383 30 40 ADEB CCN1CCC[C@H](C=O)CC1 57354226 RECVYVHESLYPAP-VIFPVBQESA-N 155.241 1.307 30 40 ADEB C=CCCN[C@@H](CO)c1ccccc1 70592387 OJVXOYRTGVJINN-LBPRGKRZSA-N 191.274 1.886 30 40 ADEB N#Cc1nc(-c2ccco2)oc1NN 80346144 GCCOLYXRDMERII-UHFFFAOYSA-N 190.162 1.092 30 40 ADEB O=C(O)C[C@@]1(CS)C[C@H]1F 98181779 DKZBZWHPRRJLSU-INEUFUBQSA-N 164.201 1.119 30 40 ADEB CN1CC/C(=N\O)[C@H]2CCCC[C@H]21 102252035 VLFXIXTWZUYHAF-RVEZSWRPSA-N 182.267 1.711 30 40 ADEB N#C[C@@H]1CNC[C@H]1c1ccccc1F 259678054 LDEHKKKJPDDYKF-PSASIEDQSA-N 190.221 1.652 30 40 ADEB C#CCSCCNC1CSC1 307871172 LOWFJPQONVMBOR-UHFFFAOYSA-N 187.333 1.058 30 40 ADEB O=CC1(c2ccccc2)CCNCC1 1696498 XCENPWBBAXQVCG-UHFFFAOYSA-N 189.258 1.507 30 40 ADEB CCC(=O)C1=C(O)CCCC1=O 4786244 ROVGIVWUAMEQQN-UHFFFAOYSA-N 168.192 1.531 30 40 ADEB in-vivo Cc1nc(N)sc1SCC#N 12522385 NYHFYHGWZWEWBU-UHFFFAOYSA-N 185.277 1.649 30 40 ADEB C#Cc1cc(F)ccc1C#N 36533558 OLSQRJLNDYLNHL-UHFFFAOYSA-N 145.136 1.679 30 40 ADEB CC1(CS)CC1 40448624 LXASAXGLAIXKGA-UHFFFAOYSA-N 102.202 1.716 30 40 ADEB CCOC(=O)Cc1cncc(C#N)c1 87282323 ZSRXKWXXJNPHAP-UHFFFAOYSA-N 190.202 1.059 30 40 ADEB C#Cc1cccnc1Br 95761565 HVRDZOHXNYKPRH-UHFFFAOYSA-N 182.020 1.825 30 40 ADEB N#CCC[C-]1C(=O)CCCC1=O 100019878 UZBGIPOVVOMEHA-UHFFFAOYSA-N 164.184 1.187 30 40 ADEB C[C@@]1(C#N)CCC[C@H]1N 203821030 AOEGKMNRLSZGTI-RQJHMYQMSA-N 124.187 1.027 30 40 ADEB CN(C)c1nc(C#N)c2ccccn12 218890287 BRRXUHHGKCHXKN-UHFFFAOYSA-N 186.218 1.272 30 40 ADEB O[C@H]1CC[C@H](S)CC1 250537336 ZJKPLBPNTLTOBE-IZLXSQMJSA-N 132.228 1.220 30 40 ADEB CC#CCCC(=O)OCCC 1732392 PSBWUHSLZKWEBI-UHFFFAOYSA-N 154.209 1.743 30 40 ADEB CCCCCC#CCCO 2242703 TZZVRLFUTNYDEG-UHFFFAOYSA-N 140.226 1.953 30 40 ADEB in-vitro O=C1C=C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12 4273550 USCIQHADNYEBHX-IBCQBUCCSA-N 146.189 1.564 30 40 ADEB CCCC[C@@H]1CC=C/C(=N\C#N)N1 5664063 BORWGNXUTFAUAM-SECBINFHSA-N 177.251 1.974 30 40 ADEB CC1=C(O)C(=O)C[C@H]1C 5735548 GXUQPCUHTNAVRJ-SCSAIBSYSA-N 126.155 1.427 30 40 ADEB CN(C)[C@@H](C#N)c1ccccc1F 19934181 YZUVBCSIKWSYBZ-JTQLQIEISA-N 178.210 1.952 30 40 ADEB in-vitro N#CC1(CO)CCCCC1 34588653 OTFFQLYIFZDRRJ-UHFFFAOYSA-N 139.198 1.453 30 40 ADEB in-vitro C#CCC(=O)OC(C)(C)C 36466150 VWOHDUAEHGJQSK-UHFFFAOYSA-N 140.182 1.351 30 40 ADEB CC(C)(C#N)C1CCNCC1 104486910 CZCCYJJBCQXQTM-UHFFFAOYSA-N 152.241 1.536 30 40 ADEB in-vitro C=CCNc1ncnc2nccnc12 217469746 USWGLDKFGWBSTL-UHFFFAOYSA-N 187.206 1.018 30 40 ADEB N#Cc1cc(N)cnc1Br 217534059 HDSHUJLPEZMDHJ-UHFFFAOYSA-N 198.023 1.298 30 40 ADEB CC(C)n1cc(C=O)cc1C#N 223753185 MHIQGJGFVNOASS-UHFFFAOYSA-N 162.192 1.753 30 40 ADEB C/[N+]([O-])=C/c1ccc(Cl)cc1 2665329 UXCJETAKFJCNJQ-POHAHGRESA-N 169.611 1.899 30 40 ADEB CN1CCC(C#N)(N2CCCC2)CC1 11728781 MXFFGOWVPWSZSL-UHFFFAOYSA-N 193.294 1.070 30 40 ADEB COc1ccc(NCC#N)cc1OC 20045757 QCPRQRBMFRJLHW-UHFFFAOYSA-N 192.218 1.639 30 40 ADEB N#C[C@@H]1CCc2ccccc2C1=O 26896010 RQVUBJGZZXTVNS-VIFPVBQESA-N 171.199 1.955 30 40 ADEB CC[C@@H]1CCC(=O)[C@@H](C=O)C1 43651523 DOSYFRHGYMTOKX-HTQZYQBOSA-N 154.209 1.581 30 40 ADEB C[C@@H]1CCC(=O)/C(=C\N(C)C)C1 82545865 IGJYUSLWISTZLQ-XZZQCUQZSA-N 167.252 1.821 30 40 ADEB Cc1cc(C#C[C@@H](C)O)ccc1F 95632355 FZGDVEPQCFFBDM-SECBINFHSA-N 178.206 1.866 30 40 ADEB N#Cc1cccc2ccnn12 95635301 KIDIJBYYGAEULX-UHFFFAOYSA-N 143.149 1.206 30 40 ADEB in-vitro N#Cc1cc([N+](=O)[O-])cc(F)c1N 95726844 JKBJRSHMICMQNY-UHFFFAOYSA-N 181.126 1.188 30 40 ADEB CO[C@H](C)C[C@H](C)C=O 146281276 AHRDTHMGWRODIC-NKWVEPMBSA-N 130.187 1.246 30 40 ADEB COc1cc(C#N)c(N)cc1Cl 260000671 MBTVRFOJMZURLG-UHFFFAOYSA-N 182.610 1.802 30 40 ADEB N#Cc1cn(-c2ccccc2)nc1N 150128 XJGWIJRMZFXAHM-UHFFFAOYSA-N 184.202 1.326 30 40 ADEB C=CCOC(=O)/C=C/C=C/C 1850799 CVNZYQJBZIJLCL-TWTPFVCWSA-N 152.193 1.848 30 40 ADEB endogenous,in-man N#C[C@@H](NC1CC1)c1ccc(O)cc1 36924894 KHQPEUIPKKSMCW-LLVKDONJSA-N 188.230 1.709 30 40 ADEB C=CCC[C@@H](N)CC 70559706 MXWQMPMMDABUNM-ZETCQYMHSA-N 113.204 1.690 30 40 ADEB C=CCCNCC(F)(F)F 70591478 HSTGWKPJONRTFP-UHFFFAOYSA-N 153.147 1.714 30 40 ADEB CC/C(N)=N/C(=O)OC(C)(C)C 82529248 RFOIQLZINZJVNA-UHFFFAOYSA-N 172.228 1.689 30 40 ADEB C#C[C@@H](N)C1CCCC1 83946079 RRIUGGDUQQGEIJ-MRVPVSSYSA-N 123.199 1.137 30 40 ADEB COc1ccc(C[C@@H](N)C#N)cc1 95096691 BSNMVZHOFFKGHB-SECBINFHSA-N 176.219 1.089 30 40 ADEB N#CC(C#N)[C@H]1C=C/C(=N\O)C1 104213044 HGAWJVMCODLPKZ-CHXNMYEJSA-N 161.164 1.056 30 40 ADEB CC(C)=NNc1cc(O)nc(C)n1 256049849 BSVWWWBGQLUKTG-UHFFFAOYSA-N 180.211 1.298 30 40 ADEB N#C[C@H]1CCCc2c[nH]nc2C1 575424855 PHRLQDRREZFEPP-ZETCQYMHSA-N 161.208 1.428 30 40 ADEB C=CC(=O)O[C@@H](C)C(=O)O[C@@H](C)C=C 1698686 JBHOMYYBUJZMPN-YUMQZZPRSA-N 198.218 1.222 30 40 ADEB O=C1C=CC(Cl)=C/C1=C1\C=CNN1 4716338 BAWPNSUPRVQKKN-FPLPWBNLSA-N 194.621 1.124 30 40 ADEB C=CCOc1ccccn1 8294968 LVLLWFVQZIHMFA-UHFFFAOYSA-N 135.166 1.646 30 40 ADEB in-vitro O=C1CC(=O)C(c2ccccc2)=C1O 17724502 FDFWUEDHNVOGMV-UHFFFAOYSA-N 188.182 1.498 30 40 ADEB CN(C)Cc1cc(C#N)ccc1F 19473355 UILQPNGITRPREJ-UHFFFAOYSA-N 178.210 1.759 30 40 ADEB in-vitro CCCN(C)CCC#N 19834166 TUCHRFCBOJCRSA-UHFFFAOYSA-N 126.203 1.242 30 40 ADEB CN(C)C(=O)Cc1ccc(C#N)cc1 70153126 CBXDSEDTUAKAKD-UHFFFAOYSA-N 188.230 1.189 30 40 ADEB C=CCNC(=O)c1ccsc1 70224453 YXEOXUZJQXMZMF-UHFFFAOYSA-N 167.233 1.664 30 40 ADEB N#Cc1ccc(OC2COC2)c(F)c1 71791922 NCYLALXEKXMZHF-UHFFFAOYSA-N 193.177 1.475 30 40 ADEB C#C[C@H](N)C1CCCC1 83946075 RRIUGGDUQQGEIJ-QMMMGPOBSA-N 123.199 1.137 30 40 ADEB CC(C)[C@H](C#N)CC=O 98175442 DXLNPIGCIOXVPB-ZETCQYMHSA-N 125.171 1.371 30 40 ADEB O/N=C\c1cccs1 100035990 GASLBPLHYRZLLT-XQRVVYSFSA-N 127.168 1.556 30 40 ADEB in-vitro COc1cc(O)c(/C=N\O)c(OC)c1 104272346 DADHSXAPFNBEPP-YHYXMXQVSA-N 197.190 1.218 30 40 ADEB C[C@@H]1CC[C@H]1Cn1ccc(C#N)n1 242728157 YVURKPHHQLOIDA-BDAKNGLRSA-N 175.235 1.801 30 40 ADEB N#Cc1cc(N)ccc1-n1cccc1 150791 VDMUMLCWGQEGDZ-UHFFFAOYSA-N 183.214 1.931 30 40 ADEB CN(C)CC#Cc1ccccc1 1252167 ARDFJWBFPXYFMH-UHFFFAOYSA-N 159.232 1.600 30 40 ADEB C=CC(=O)c1ccc(O)cc1 28567957 NKPPNPJUBLEKAD-UHFFFAOYSA-N 148.161 1.761 30 40 ADEB in-vivo CN(C)C(=O)c1cccc(CC#N)c1 58242678 OGZHHNQWMSOMMN-UHFFFAOYSA-N 188.230 1.454 30 40 ADEB CC(C)(C)n1cc(C#N)c(N)n1 72232835 ARFQATVGGFKFSH-UHFFFAOYSA-N 164.212 1.092 30 40 ADEB in-vitro N#Cc1ccnc(O[C@H]2CCOC2)c1 82453683 XFQUJWRUCRWUMN-VIFPVBQESA-N 190.202 1.121 30 40 ADEB C=C(Cl)Cn1nc(C)c(N)c1C 96528130 WZMRFTAPRHEFCK-UHFFFAOYSA-N 185.658 1.835 30 40 ADEB N#C[C@@H]1C[C@H]2CC[C@H]1C2 100435048 GAHKEUUHTHVKEA-FXQIFTODSA-N 121.183 1.946 30 40 ADEB in-vitro C[C@@]12CC[C@@H]1C(=N\O)/C2=N/O 104374214 VWVPJKROBBBABP-KHOWWXRJSA-N 154.169 1.077 30 40 ADEB C=CCNC(=O)c1cncc(F)c1 133262540 TUYRETJDTVDGHS-UHFFFAOYSA-N 180.182 1.137 30 40 ADEB O=CCC1CC(F)C1 307442100 ZYLBIWNOEPNKPM-UHFFFAOYSA-N 116.135 1.324 30 40 ADEB CCN(CC)CC#CCN(CC)CC 1655633 ZSHOGSSMVWJOGA-UHFFFAOYSA-N 196.338 1.673 30 40 ADEB Cc1ccc(C/C(N)=N/O)c(C)c1 2547196 QFMXMLPUAJXCDT-UHFFFAOYSA-N 178.235 1.592 30 40 ADEB C1=CC[C@H]2O[C@H]2C1 17022497 QLQSJLSVPZCPPZ-OLQVQODUSA-N 96.129 1.104 30 40 ADEB N#CCOc1ccccc1N 19400390 AVFFZRVNPQCALH-UHFFFAOYSA-N 148.165 1.171 30 40 ADEB COc1ccc2c(c1)[C@@H]1O[C@@H]1C2 19796231 RUOTYLTXYNBQNV-ZJUUUORDSA-N 162.188 1.691 30 40 ADEB CC(C)(C)CC(=O)CC#N 20385286 MCQFYSVKFNTDKV-UHFFFAOYSA-N 139.198 1.905 30 40 ADEB in-vitro CN1C(=O)[C@H](CC#N)c2ccccc21 26509797 VOCZOCBRHGWRMI-SECBINFHSA-N 186.214 1.660 30 40 ADEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/N 100364483 WBNRGDQZHBTRKB-FNXQZLCSSA-N 179.263 1.854 30 40 ADEB O=C(O)/C(O)=C/C(=O)c1cccs1 100440634 HTBXLUKKKPUQOZ-XQRVVYSFSA-N 198.199 1.457 30 40 ADEB O/N=C1/CC[C@@H]2C[C@@H]1CC/C2=N\O 102310663 WFJAJTJCXAZKKE-JOBBDBOPSA-N 182.223 1.857 30 40 ADEB CN(C)/C=N\c1cccnc1[N+](=O)[O-] 104199911 GBKGJKBANKRTJS-POHAHGRESA-N 194.194 1.211 30 40 ADEB CO/N=C1\C[C@](C)(C(=O)O)C[C@H]1C 217893273 ZDQLHPVCOKDRIT-WPQBTSLYSA-N 185.223 1.510 30 40 ADEB N#Cc1cccc2c1OCCN2 8699798 UXGFQBGYNLINGU-UHFFFAOYSA-N 160.176 1.363 30 40 ADEB CC(C)/C=N\O 13508087 SYJPAKDNFZLSMV-HYXAFXHYSA-N 87.122 1.102 30 40 ADEB in-vitro N#C[C@@H](CO)Cc1ccccc1F 63064076 CRGBZYWPAYUGKG-QMMMGPOBSA-N 179.194 1.500 30 40 ADEB Cn1cc(Cl)c(CC#N)n1 72209654 MLLPMJOMXVPVFB-UHFFFAOYSA-N 155.588 1.140 30 40 ADEB O=C[C@H]1CCN(Cc2ccccn2)C1 95098383 KTOLRXWFIBXTDF-JTQLQIEISA-N 190.246 1.102 30 40 ADEB CC(C)Sc1ncc(C#N)c(N)n1 225890542 LAYQVGFCOHINAY-UHFFFAOYSA-N 194.263 1.431 30 40 ADEB CCC/[N+]([O-])=C/c1ccc([N+](=O)[O-])o1 1567410 DEIVDBWMJZJTIF-TWGQIWQCSA-N 198.178 1.527 30 40 ADEB CS(=O)(=O)OCCCCCCF 1692387 BVZXIDIOUXQHHX-UHFFFAOYSA-N 198.259 1.493 30 40 ADEB C#C[C@]1(O)CCC[C@H](C)C1 4769525 YXHKSLYHWCBOIN-IUCAKERBSA-N 138.210 1.561 30 40 ADEB C#CC[n+]1c(C)ccc2cc(O)ccc21 12173526 OUTDXVDBXASIMH-UHFFFAOYSA-O 198.245 1.775 30 40 ADEB CN/N=C\c1ccc([N+](=O)[O-])cc1 31723228 OKMMMYIFTDKONT-POHAHGRESA-N 179.179 1.148 30 40 ADEB C=CCS(=O)(=O)c1cccc(N)c1 35670599 LZULYJJLQJKWHX-UHFFFAOYSA-N 197.259 1.229 30 40 ADEB CC[C@@](C)(C#N)C(=O)O 75522392 BAURMQOZWYLEGX-LURJTMIESA-N 127.143 1.011 30 40 ADEB in-vitro C/C=C1/C(=O)[C@H]2CC[C@H]1C2 104086612 ZHHJQKIMUOHWGL-KYSYUFFASA-N 136.194 1.932 30 40 ADEB O=C[C@@H]1CCO[C@@H](C(F)(F)F)C1 306286962 XZGSERIWXMUUKF-PHDIDXHHSA-N 182.141 1.543 30 40 ADEB C#C[C@@H](N[S@](=O)C(C)(C)C)C1CC1 1772715104 ANVUQRVNJSZEJO-NOZJJQNGSA-N 199.319 1.450 30 40 ADEB Cc1cc(C#N)cc(C#N)c1 159226 LYSGVAGOLJKEGK-UHFFFAOYSA-N 142.161 1.738 30 40 ADEB C[C@]1(c2ccccc2)O[C@H]1C#N 162229 QCAMDQRKWIVWKA-VHSXEESVSA-N 159.188 1.824 30 40 ADEB C[N+](C)(C)/N=C1\C[C@H]2CC[C@@H]1C2 4962972 HYAHWGQEAMBBNM-LLSMPOEESA-N 167.276 1.869 30 40 ADEB COc1ccc(OC)c([C@H]2CO2)c1 19730682 LIDCSATVCNIHNS-SNVBAGLBSA-N 180.203 1.775 30 40 ADEB N#CCOc1ccc(Cl)cn1 19872670 PKFXKUZPRXYSLE-UHFFFAOYSA-N 168.583 1.637 30 40 ADEB CCCCN1CCC(C=O)CC1 54238657 IPPTXDQCLYOPSK-UHFFFAOYSA-N 169.268 1.697 30 40 ADEB CCc1ccnc(N)c1C#N 75537936 KAHCNJHTBXECQI-UHFFFAOYSA-N 147.181 1.098 30 40 ADEB CCOC(=O)[C@H](C=O)C(C)C 75543567 XHTRNTBSWKGZOE-SSDOTTSWSA-N 158.197 1.021 30 40 ADEB N#CC(=O)c1cccs1 95676878 IAKIUSDGUNAGEL-UHFFFAOYSA-N 137.163 1.454 30 40 ADEB N#Cc1c(N)ncc2c1CCCCC2 96864966 BALZHIHEUOSEOU-UHFFFAOYSA-N 187.246 1.804 30 40 ADEB O=C1C=C(O)/C(=N\O)c2ccccc21 104119959 RRFAVKCKYFRQRH-KHPPLWFESA-N 189.170 1.503 30 40 ADEB CC(C)(C#N)c1ccc(CO)cc1 196155897 MBMXRLPHIQBBHW-UHFFFAOYSA-N 175.231 1.980 30 40 ADEB N#Cc1ccc2c(c1F)CCN2 261026684 IQRZLXRQHMJWMR-UHFFFAOYSA-N 162.167 1.665 30 40 ADEB C=C(C)C#C[C@H](O)CC 2390325 DUDZQARPXNGCOB-MRVPVSSYSA-N 124.183 1.337 30 40 ADEB CN/C(S)=N/N=C/c1ccc(C)o1 6846596 XCSNXLOXDHBPLP-BJMVGYQFSA-N 197.263 1.427 30 40 ADEB O=C1C(F)=C(F)C1(F)F 16159297 ASPSKAWHQBLRHH-UHFFFAOYSA-N 140.035 1.355 30 40 ADEB CN[C@H](C)c1cccc(C#N)c1 37184199 FZFYFVXVHIGBJC-MRVPVSSYSA-N 160.220 1.839 30 40 ADEB in-vitro N#Cc1ccc2c(c1)OCCCO2 37674864 LBBHMAIGNHBFAL-UHFFFAOYSA-N 175.187 1.720 30 40 ADEB C=CCOc1ccc2nccn2n1 585651034 JDZAGXCLPBJBOL-UHFFFAOYSA-N 175.191 1.294 30 40 ADEB N#CCOc1ccc([N+](=O)[O-])cc1 2170124 HFRYXZNUOFIXGS-UHFFFAOYSA-N 178.147 1.497 30 40 ADEB C(=N/N1CCOCC1)\c1ccccc1 6529055 FFFLJGBVTDTVCP-ZRDIBKRKSA-N 190.246 1.353 30 40 ADEB CCN(CC)c1ccc(C#N)cc1N 22124358 MSCQXJLZEIQGHT-UHFFFAOYSA-N 189.262 1.987 30 40 ADEB Fc1ccc2c(c1)CC[C@@H]([C@@H]1CO1)O2 35635769 GVZDIJGBXSDSEP-QWRGUYRKSA-N 194.205 1.918 30 40 ADEB in-vitro CO/N=C(\C)c1ccc([N+](=O)[O-])cc1 35855015 QXDXFTABXLXDTI-JXMROGBWSA-N 194.190 1.965 30 40 ADEB CSc1cc(C)c(/C=N/O)cn1 72223020 JJOLSWCVLLGDOL-BJMVGYQFSA-N 182.248 1.920 30 40 ADEB C#Cc1cnc(OC)c(F)c1 72265978 JRUDNZBDERDKQV-UHFFFAOYSA-N 151.140 1.211 30 40 ADEB O=C[C@H]1C[C@H]2CC[C@H]1C2 100005644 UAQYREPFSVCDHT-BIIVOSGPSA-N 124.183 1.622 30 40 ADEB in-vitro CC(=O)C(=CNC(C)C)C(C)=O 100361566 ZZFKVBJWIWRLNX-UHFFFAOYSA-N 169.224 1.046 30 40 ADEB C=C(C)C[C@H]1CCCNC1 157259260 MRAXPDSGNALROS-SECBINFHSA-N 139.242 1.952 30 40 ADEB N#C[C@@H]1CC(c2ccccc2N)=NO1 169487297 AKABZNOZWAVISN-ZETCQYMHSA-N 187.202 1.285 30 40 ADEB C#Cc1ccnc(Cl)c1F 169799079 FNHBITWNOOBSAT-UHFFFAOYSA-N 155.559 1.855 30 40 ADEB COc1cnc(F)c(CC#N)c1 238408563 CRFALKKPNXXMKX-UHFFFAOYSA-N 166.155 1.295 30 40 ADEB in-vitro Cc1ccncc1C=NN(C)C 245239320 HRZCXBCPFSSAEA-UHFFFAOYSA-N 163.224 1.286 30 40 ADEB Cc1ncc(C(=O)[C@H](C)C#N)cn1 514260777 VKADWBBFCBDTIX-ZCFIWIBFSA-N 175.191 1.127 30 40 ADEB N#Cc1nc(-c2ccccc2)oc1N 111657 LLECGNZOODXJLY-UHFFFAOYSA-N 185.186 1.795 30 40 ADEB CC(C)(C#N)NC(=O)c1ccco1 141304 CMLGCTNBVCMLPT-UHFFFAOYSA-N 178.191 1.312 30 40 ADEB C=CCN(CC=C)C(=O)C=C 1561528 BLYOHBPLFYXHQA-UHFFFAOYSA-N 151.209 1.373 30 40 ADEB N#Cc1cc2ccc(O)cc2oc1=N 4954891 QHGCZECNYVOXKA-UHFFFAOYSA-N 186.170 1.490 30 40 ADEB C[C@H]1C2=C(CCCC2)NC(=O)[C@H]1C#N 5356095 AEKUUTDINNZULU-CBAPKCEASA-N 190.246 1.720 30 40 ADEB NC(=S)N/N=C\Cc1ccccc1 17352649 JQXRKGPSYZEZTO-XFFZJAGNSA-N 193.275 1.048 30 40 ADEB Cc1cc(OCC#N)ccc1N 19278299 LFSISRLJQVOXAJ-UHFFFAOYSA-N 162.192 1.480 30 40 ADEB CN[C@@H](C#N)c1ccc(OC)cc1 20173421 IRDYATXCQRCAGX-JTQLQIEISA-N 176.219 1.479 30 40 ADEB C=C[C@H](C#N)O[C@H](C)OCC 34111958 DKWKABSGUBNNFI-HTQZYQBOSA-N 155.197 1.464 30 40 ADEB C[C@H](C#N)c1cccnc1 34411234 ZQCJRXRGAZPPQV-SSDOTTSWSA-N 132.166 1.709 30 40 ADEB C#Cc1ccc(C(=O)O)s1 36533225 CBDSPXPVZWMEOH-UHFFFAOYSA-N 152.174 1.428 30 40 ADEB O=C1C=CC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 100208813 FQLRTGXTYFCECH-JRPBRRGXSA-N 174.199 1.133 30 40 ADEB ON=C1CCCCCC1=NO 254872181 LJIRXNPXTVQOEU-UHFFFAOYSA-N 156.185 1.611 30 40 ADEB N/C(CC1CC(F)(F)C1)=N\O 306746042 IPVPBTPUXYIZQE-UHFFFAOYSA-N 164.155 1.168 30 40 ADEB Cc1ccnc(N=CN(C)C)c1C#N 694823183 AGVKENADJOFRKW-UHFFFAOYSA-N 188.234 1.483 30 40 ADEB C#C[C@@H](NC(=O)OC(C)(C)C)C1CC1 1772715162 OGAPRXCKUGTVQU-SECBINFHSA-N 195.262 1.923 30 40 ADEB C=C[C@]1(O)Cc2ccccc2C1=O 336248 RERCAPBHPOJPPO-NSHDSACASA-N 174.199 1.343 30 40 ADEB C(=N/N1CCOCC1)\C1CCCCC1 6361351 PDOWSAJYOUGADJ-ZRDIBKRKSA-N 196.294 1.885 30 40 ADEB C/C(CN1CCCCC1)=N/O 12410194 UUQTWPVYYBAXPW-HJWRWDBZSA-N 156.229 1.322 30 40 ADEB COC(=O)c1cc(C#N)oc1C 39369287 BOGZKGKOHUYATM-UHFFFAOYSA-N 165.148 1.246 30 40 ADEB C[C@@H](C#N)OCC(F)(F)C(F)F 43522656 YDEMTUFYERQBQU-BYPYZUCNSA-N 185.120 1.815 30 40 ADEB Cc1ccn2c(=O)c(C#N)c(C)nc2c1 71255833 IXQRUVMELMHDOX-UHFFFAOYSA-N 199.213 1.183 30 40 ADEB CCO/C=C1/CCCC1=O 82556812 QECWPUUVMSLLIO-SREVYHEPSA-N 140.182 1.660 30 40 ADEB Cc1ncc(C#N)c(C)c1C 95533163 VHNLITDNJNIXMD-UHFFFAOYSA-N 146.193 1.879 30 40 ADEB N#CC[C@@H]1C[C@H]2C(=O)CCC[C@@H]2O1 101739937 XQKDQTWAYXXRQE-WEDXCCLWSA-N 179.219 1.427 30 40 ADEB in-vitro C[Si](C)(C)C#CC(=O)C(F)(F)F 196753468 PZFJPLDQLMDDSF-UHFFFAOYSA-N 194.228 1.999 30 40 ADEB CCOc1ccc(CO)cc1C#N 575421925 DBUQWXJHOFIHDI-UHFFFAOYSA-N 177.203 1.449 30 40 ADEB C#CC1(OC(C)=O)CCCCC1 1589904 YASSLXHVJQGNOK-UHFFFAOYSA-N 166.220 1.886 30 40 ADEB N#C[C@H]1CCCC[C@@H]1O 2517005 MFPCXQNVYPKUSM-RQJHMYQMSA-N 125.171 1.061 30 40 ADEB C/C(Cc1ccccc1)=N\NC(=N)N 4760439 POWVVNLOEVCJBK-MDWZMJQESA-N 190.250 1.088 30 40 ADEB C=C[C@]1(O)C[C@H]2CC[C@@H]1C2 5046162 KRHWBSKOSUBJED-YIZRAAEISA-N 138.210 1.724 30 40 ADEB C=C1C(=O)O[C@H]2CCCC[C@H]3O[C@@H]3[C@H]12 5437171 LWGBAWDTNWXWGZ-JLIMGVALSA-N 194.230 1.426 30 40 ADEB Cn1ccc(-c2cccc(C#N)c2)n1 12370661 FLALRGXSUSNEAF-UHFFFAOYSA-N 183.214 1.959 30 40 ADEB in-vitro C#C[C@](/C=C\Cl)(CC)OC(N)=O 16892709 FCCBKWLMYXVTGQ-RPSMYOMKSA-N 187.626 1.616 30 40 ADEB CC(C)Oc1ccc(N)cc1C#N 40887411 XJSKJJZBZSWZGV-UHFFFAOYSA-N 176.219 1.928 30 40 ADEB in-vitro N#CC1(CO)CC2(CC2)C1 96526969 SEVZRSHSHUSFDF-UHFFFAOYSA-N 137.182 1.063 30 40 ADEB COC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@@H]2C#N 1857794621 FHCNTUMJRYXXPY-UTINFBMNSA-N 193.246 1.735 30 40 ADEB N#Cc1c[nH]nc1C1CC1 161572 JPWNYKMOMGTBJE-UHFFFAOYSA-N 133.154 1.159 30 40 ADEB OCCN/N=C/c1cccc(Cl)c1 6861979 RHSSOZVONLKDDX-KPKJPENVSA-N 198.653 1.256 30 40 ADEB COc1cccc([C@H](C#N)C=O)c1 8642236 AITHGEJVZFFXRB-SECBINFHSA-N 175.187 1.501 30 40 ADEB O=C1CC[C@@H]2C=CC=C12 36624774 VXZUPXOVMOYOIN-LURJTMIESA-N 120.151 1.462 30 40 ADEB O=C(O)C#Cc1c(F)cccc1F 47218886 KLMLJGDOZADQLN-UHFFFAOYSA-N 182.125 1.401 30 40 ADEB C=C(CN(C)C)C(=O)c1ccccc1 53281835 AWGQYDRZMTZRRG-UHFFFAOYSA-N 189.258 1.987 30 40 ADEB C/C(=N/O)c1ccc[nH]1 100011035 NIJWUHUBFCJIHK-YVMONPNESA-N 124.143 1.213 30 40 ADEB CN1[C@H]2CC[C@H]1CC(OC[C@@H]1CO1)C2 103716146 FCNOKGVSFUNMSU-ATZCPNFKSA-N 197.278 1.027 30 40 ADEB CCn1c(C#N)cc(N)c1C 225850999 DNEJNMQOOUYYKX-UHFFFAOYSA-N 149.197 1.270 30 40 ADEB ON=Cc1ccc2nccn2c1 686252052 CCKHIVICLNQTGL-UHFFFAOYSA-N 161.164 1.142 30 40 ADEB C=C(Cl)[C@H]1CO1 1641344 JUFJKQAEILBFHO-SCSAIBSYSA-N 104.536 1.138 30 40 ADEB C=CCONC(=O)c1ccc(F)cc1 4105107 DLECUNQGDFERLE-UHFFFAOYSA-N 195.193 1.673 30 40 ADEB CC1=C/C(=N\NC(N)=S)[C@H](C)C1 4859697 ULAHOYMEMDVSSB-RSCIBMLMSA-N 183.280 1.162 30 40 ADEB COc1cccc(/C=N\N(C)C)c1O 12495710 SLEILAKHNMVWKV-XFFZJAGNSA-N 194.234 1.296 30 40 ADEB CC[C@@H](C)NCCC#N 19736855 RZEBBRPGHWEYBX-SSDOTTSWSA-N 126.203 1.288 30 40 ADEB in-vitro Cc1ccc([N+](=O)[O-])cc1CC#N 35635932 JKZLJZJTFWQXSS-UHFFFAOYSA-N 176.175 1.969 30 40 ADEB CC[C@@H]1CCC(=O)[C@H](C=O)C1 43651520 DOSYFRHGYMTOKX-SFYZADRCSA-N 154.209 1.581 30 40 ADEB C1=C[C@H]2C3C1C=C[C@H]3[C@@H]1O[C@H]21 43761837 PJERZLSMZRIHRP-UZFJAPLISA-N 146.189 1.372 30 40 ADEB N#Cc1cccc(NCC(=O)O)c1 57332700 ZXEFJAWHZVPDKS-UHFFFAOYSA-N 176.175 1.055 30 40 ADEB in-vitro C=CCCN[C@H](C)C(=O)OCC 70591967 RLBDJPSFODKHAO-MRVPVSSYSA-N 171.240 1.104 30 40 ADEB C#C[C@H](C)OC(=O)c1ccc(C#N)cc1 71921492 KMCDUAPMROLCOC-VIFPVBQESA-N 199.209 1.737 30 40 ADEB N#CC1=Nc2ccccc2CN1 72329986 RBDBJAQQHWVTMD-UHFFFAOYSA-N 157.176 1.343 30 40 ADEB C#Cc1ccn(C(C)C)n1 72339512 KYKPMEIRJWNBLD-UHFFFAOYSA-N 134.182 1.445 30 40 ADEB CO[C@H]1C=C[C@](CCC#N)(OC)O1 217700377 DUNBNGUSJQRFAN-RKDXNWHRSA-N 183.207 1.192 30 40 ADEB C=CC[CH2-] 253629651 WCHYAWPIHACSNJ-UHFFFAOYSA-N 55.100 1.397 30 40 ADEB C#Cc1cnn(CC2CC2)c1 585143056 QCOXMNIINWFTSG-UHFFFAOYSA-N 146.193 1.274 30 40 ADEB CCC[C@H](C)[C@@H](C#N)C(N)=O 1716748 CZOGDOWYWLMQJW-NKWVEPMBSA-N 154.213 1.048 30 40 ADEB N/C(=N\O)c1ccc(F)cc1Cl 6861830 WQRSVMSOSSYCNS-UHFFFAOYSA-N 188.589 1.574 30 40 ADEB in-vitro C#Cc1cc(F)c(N)c(F)c1 36533533 QGXKGXSOQYMBCK-UHFFFAOYSA-N 153.131 1.528 30 40 ADEB in-vitro N#Cc1ccc(C2CC2)nc1C(=O)O 43827989 NYZGRUMLPUNICU-UHFFFAOYSA-N 188.186 1.529 30 40 ADEB NC1=CC(=O)CC2(CCC2)C1 91691809 SABZYAFPBOUXLP-UHFFFAOYSA-N 151.209 1.362 30 40 ADEB Cc1cccc(/C=N/O)c1O 95829647 ZWJHFFKODHFICU-WEVVVXLNSA-N 151.165 1.509 30 40 ADEB Cc1sc(Cl)nc1C#N 95930439 YGGCAYVGCYRFFL-UHFFFAOYSA-N 158.613 1.977 30 40 ADEB in-vitro N#Cc1cnc(NCC(F)F)cn1 98209919 LOLFCQMPYWFUEV-UHFFFAOYSA-N 184.149 1.025 30 40 ADEB in-vitro CO/C(C)=C/C(C)=O 100156615 CDWAKLKSWYVUSL-GQCTYLIASA-N 114.144 1.126 30 40 ADEB CCOC(=O)/C(Cl)=N/C1CC1 100470578 MFEHZTBKRQVZLX-TWGQIWQCSA-N 175.615 1.349 30 40 ADEB in-vitro N#Cc1cncc(OCC(F)F)c1 242463470 DBXCWSVEANENBE-UHFFFAOYSA-N 184.145 1.597 30 40 ADEB CCCCCC/C=C/C(N)=O 1668654 PRCOWBGHTCNVDZ-BQYQJAHWSA-N 155.241 1.998 30 40 ADEB CC(C)(C)OC(=O)NCCCC=O 11974835 CRZDTEUFFZSQAY-UHFFFAOYSA-N 187.239 1.490 30 40 ADEB C#Cc1ccc(C#N)c(F)c1 36533561 VUYGWVFHDIXILT-UHFFFAOYSA-N 145.136 1.679 30 40 ADEB CCCCNC(C)(C)[P+](=O)O 38322248 YHLWPOLSPCBOPC-UHFFFAOYSA-O 178.192 1.847 30 40 ADEB Cn1ncc(C#N)c1-c1ccc(N)cc1 75877907 BLHZHDFWBINBOR-UHFFFAOYSA-N 198.229 1.541 30 40 ADEB CCCCCCCNN 95777455 AETGYOWKOXPRCB-UHFFFAOYSA-N 130.235 1.420 30 40 ADEB C[C@@H]1CCC[C@@H](OS(C)(=O)=O)C1 96379066 DJEAINHKOPMWTP-HTQZYQBOSA-N 192.280 1.541 30 40 ADEB O=Nc1ccc(O)c(/C=N/O)c1 104176803 PFVQEGGNKQIDDS-XBXARRHUSA-N 166.136 1.598 30 40 ADEB C=C[C@@H](O)CN1C[C@@H]1CC(C)C 4759331 MKDPVMLOONMDAR-MTULOOOASA-N 169.268 1.264 30 40 ADEB C[C@@H]1[C@H]2O[C@H]2C[P@]1(C)=O 5371953 HJKQRPIKYAQDFL-HOCYRETQSA-N 146.126 1.149 30 40 ADEB N#CCC(=O)c1ccc2c(c1)OCO2 12394487 WSZFLWZOMWQGPD-UHFFFAOYSA-N 189.170 1.512 30 40 ADEB in-vitro CC(=O)/C=C1\C(=O)Nc2ccccc21 12410537 AQPYUQKKKCLZAT-TWGQIWQCSA-N 187.198 1.611 30 40 ADEB C=CCN[C@@H](C)c1cccnc1 19875825 SGGKLQNQEKOIIR-VIFPVBQESA-N 162.236 1.918 30 40 ADEB N#CCNC1CCCCC1 20035640 PIYOTHVPNLMMFD-UHFFFAOYSA-N 138.214 1.432 30 40 ADEB C=C(C)C1=C(CO)C(=O)CC1 39059395 PPKNDRKFZMRSEH-UHFFFAOYSA-N 152.193 1.214 30 40 ADEB SCc1ccncc1 39393103 YUWAUUTYKFAJBH-UHFFFAOYSA-N 125.196 1.511 30 40 ADEB C=CCNC(=O)CC1CCN(C)CC1 74920887 LRJWYHFYQXJMSK-UHFFFAOYSA-N 196.294 1.021 30 40 ADEB C#CCn1c(=O)c(N)cc2ccccc21 85398486 ANCWRQXSEDWOPP-UHFFFAOYSA-N 198.225 1.217 30 40 ADEB CC1=N/C(=N\O)C[C@@H]2CCCN12 100473243 YUBHEUZQMFZNSJ-SGXDDJEGSA-N 167.212 1.061 30 40 ADEB C1C[C@H]2C[C@H]1[C@@H]1C[C@@H]3O[C@@H]3[C@@H]21 112991463 FMWMPEUPRYDXRY-IKERETKASA-N 150.221 1.820 30 40 ADEB N#Cc1ccncc1O[C@H]1CCOC1 135626581 PQJCRTURVVFERZ-VIFPVBQESA-N 190.202 1.121 30 40 ADEB CCCCN1CCC[C@@H]1C=O 141102678 QWAPNRBRSKCDFJ-SECBINFHSA-N 155.241 1.450 30 40 ADEB C#COS(=O)(=O)c1ccc(C)cc1 141146203 YEWIJJZNUSRODZ-UHFFFAOYSA-N 196.227 1.291 30 40 ADEB C=CCOc1cccc(NC(N)=O)c1 216876703 GLBUBBDTSKUNPI-UHFFFAOYSA-N 192.218 1.742 30 40 ADEB Cc1c(/C=N/N)c2ccccn2c1C#N 3193717 LPTHEGZGBDLDBD-VGOFMYFVSA-N 198.229 1.412 30 40 ADEB C=CCc1ccccc1CO 8700364 QZHICZLAJAPAJT-UHFFFAOYSA-N 148.205 1.907 30 40 ADEB c1cc2c(cc1OC[C@@H]1CO1)OCO2 19843548 YETPZTCSSANWOG-MRVPVSSYSA-N 194.186 1.193 30 40 ADEB in-vitro CC(=O)/C=C/c1ccccn1 38312175 JUISYXGZHYDPNI-AATRIKPKSA-N 147.177 1.684 30 40 ADEB in-vitro N#Cc1cccc([C@@H]2CO2)c1 39192751 CIERCXRPGAPJGE-VIFPVBQESA-N 145.161 1.630 30 40 ADEB in-vitro C#CCNC(=O)N1CCCCCCC1 40024924 FJOIGACMSFIISY-UHFFFAOYSA-N 194.278 1.595 30 40 ADEB N#Cc1ccccc1[C@@H](N)CC(=O)O 44197180 PEKIOWFHUILRIF-VIFPVBQESA-N 190.202 1.033 30 40 ADEB CC(=O)c1cc(C#N)c(C)[nH]1 78404445 ASFFLOACLRDGQR-UHFFFAOYSA-N 148.165 1.397 30 40 ADEB N#C[C@@H](N)Cc1ccc(Cl)cc1 95096680 ANTJMHXEYIZLJO-VIFPVBQESA-N 180.638 1.733 30 40 ADEB Cc1ccc(C(=O)NC[C@H]2CO2)cc1 95096817 KPFFWKFQXBYFJJ-JTQLQIEISA-N 191.230 1.124 30 40 ADEB C=C(C)COC1CC2(CNC2)C1 96509206 XSIOHSUGCSKVKU-UHFFFAOYSA-N 167.252 1.331 30 40 ADEB CN(C)/C=C\C(=O)c1ccncc1 100914693 JZGHSXBVKSMAKH-YVMONPNESA-N 176.219 1.340 30 40 ADEB CC1(C)[C@@]2(C#N)CC[C@@]1(C)[C@@H](O)[C@H]2O 103707929 QQUXIOXOVHYTLZ-GISOBZBCSA-N 195.262 1.058 30 40 ADEB C1C[C@@H]2C[C@@H]1C[C@@]21CO1 104131712 PTEQKBGZDDLLIY-BWZBUEFSSA-N 124.183 1.575 30 40 ADEB C#C[C@H](O)c1ccc(N(C)C)cc1 3845051 PIWITEMMCKUHPI-NSHDSACASA-N 175.231 1.419 30 40 ADEB N#CCNC(=O)c1ccccc1F 4613782 IGQXQWXBQNUPRB-UHFFFAOYSA-N 178.166 1.079 30 40 ADEB COC1=C[C@@H]2C[C@@H](C#N)[C@]2(OC)C=C1 5758794 SZEINRUJTKLUFC-QXEWZRGKSA-N 191.230 1.631 30 40 ADEB N#C[C@H](SC(=N)N)c1ccccc1 6582040 METAWXOKRMJAAG-QMMMGPOBSA-N 191.259 1.878 30 40 ADEB N#Cc1c(O)ccnc1Cl 11919357 ZNNTUZCAVDQLMZ-UHFFFAOYSA-N 154.556 1.312 30 40 ADEB O/N=C1/[C@@H]2C[C@H]3C[C@@H](C2)[C@@H](O)[C@@H]1C3 13617457 BXKSYBSFYXAENA-FEQLSBNMSA-N 181.235 1.244 30 40 ADEB N#C[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C#N 18007602 DJNPQHBMESQZIP-OJOKCITNSA-N 144.177 1.472 30 40 ADEB CCNc1cccc(C#N)c1 19922357 HWXWPZQREZOXJJ-UHFFFAOYSA-N 146.193 1.990 30 40 ADEB O=C(O)C#Cc1ccc(F)cc1 32006259 YFYQXNQRGCVMRV-UHFFFAOYSA-N 164.135 1.262 30 40 ADEB in-vitro CCOC(=O)[C@@H](C=O)c1ccccc1 34589820 NLEKOKANBOZZLQ-JTQLQIEISA-N 192.214 1.532 30 40 ADEB in-vitro C=C(CC)[C@H](N)C(C)C 72207879 KVFGMJCUNLDCGU-MRVPVSSYSA-N 127.231 1.936 30 40 ADEB C#CCNOCc1ccccc1 83116169 RMPMXTWHZGCBLK-UHFFFAOYSA-N 161.204 1.341 30 40 ADEB CN(C)/C(=N/c1ccccc1)N(C)N 104128798 RWUOYHJYGOVUNX-BENRWUELSA-N 192.266 1.041 30 40 ADEB C=C(C)[C@@H]1CC[C@](C)(O)C(=O)C1 4102276 JEQLRDRDFLXSHY-SCZZXKLOSA-N 168.236 1.683 30 40 ADEB in-vitro C#CC1(O)CCCCCC1 4343119 QKJJSXGDSZZUKI-UHFFFAOYSA-N 138.210 1.705 30 40 ADEB C=C(C)[C@@]1(C)C[C@H]1C(=O)O 5377696 BGSHFZLVGCJRJC-POYBYMJQSA-N 140.182 1.673 30 40 ADEB c1ccc(/N=C2/NCCO2)cc1 17835953 CIDMUJMGDBSMQW-UHFFFAOYSA-N 162.192 1.294 30 40 ADEB COC(=O)[C@]1(C)OC12CCCCC2 37633868 KUTXJXMCCOGQGJ-VIFPVBQESA-N 184.235 1.651 30 40 ADEB Fc1ccc(COC[C@@H]2CO2)cc1 59675772 JJTDLDNTLQXTPK-SNVBAGLBSA-N 182.194 1.741 30 40 ADEB N#Cc1cnc2c(c1)CCC[C@@H]2O 96510551 VSXFWASHRMRFQB-VIFPVBQESA-N 174.203 1.323 30 40 ADEB CN(C)/C=C1/C[C@H]2C=CC=C2C1=O 101027465 KAMLUDJJIRVIKR-XZZQCUQZSA-N 175.231 1.517 30 40 ADEB O=C1C=CC(=O)[C@@H]2[C@@H]3C[C@H]4C=C[C@@]43[C@@H]12 104225918 DFDPVKWULQULHS-PITAYLHNSA-N 186.210 1.133 30 40 ADEB C#CCNC(C)(C)C 1684533 HFHYSEXNJLYHIF-UHFFFAOYSA-N 111.188 1.008 30 40 ADEB C/[N+]([O-])=C/c1cccc([N+](=O)[O-])c1 2665330 QNTRYDCGJWSZEY-TWGQIWQCSA-N 180.163 1.154 30 40 ADEB CC(=O)[C@H](C#N)c1nc2ccccc2[nH]1 6293972 SUGGBJDHABSSPB-QMMMGPOBSA-N 199.213 1.759 30 40 ADEB CCCC#C/C=C1\C=CC(=O)O1 12417483 PHUPYFCPQIPDNQ-RMKNXTFCSA-N 162.188 1.787 30 40 ADEB biogenic COc1ccc(/C(C)=N\N)cc1 17302062 ADNJIMDVLSCPOA-XFFZJAGNSA-N 164.208 1.378 30 40 ADEB CN(C)/C=C/c1ccncc1C#N 39233033 VLYFSWYHMLCYCY-GQCTYLIASA-N 173.219 1.486 30 40 ADEB C#C[C@H](N)c1ccc(C)cc1 83945085 GFRNJRWOOFZAAH-JTQLQIEISA-N 145.205 1.628 30 40 ADEB Cc1cc(C(=O)NC[C@@H]2CO2)c(C)o1 95096912 QRGJUXFGIZIFKX-MRVPVSSYSA-N 195.218 1.025 30 40 ADEB CO/N=C1\C[C@](C)(C(=O)O)C[C@@H]1C 217893122 ZDQLHPVCOKDRIT-UCBSOIHYSA-N 185.223 1.510 30 40 ADEB Cc1ccsc1[C@H]1CNC[C@H]1C#N 409422614 ISJXKXVBTNBAMG-BDAKNGLRSA-N 192.287 1.883 30 40 ADEB CC1CCN(C(=O)CC#N)CC1 136795 OFLGUADWZSEQEI-UHFFFAOYSA-N 166.224 1.159 30 40 ADEB COc1ccc(CC#N)c(OC)c1 1560488 RWELXDIUDWWGKU-UHFFFAOYSA-N 177.203 1.770 30 40 ADEB CCCCCCCOCCO 2040339 QJTOHHRPYAVWOO-UHFFFAOYSA-N 160.257 1.966 30 40 ADEB COc1c(F)cc(C#N)cc1F 2527835 FTPRNOSXVHXNSB-UHFFFAOYSA-N 169.130 1.845 30 40 ADEB C=CC[N+]1(C)C[C@@H](C)/C(=N\O)C[C@@H]1C 5340700 ZUWREXCVCPYHJP-UBZDRYRZSA-O 197.302 1.878 30 40 ADEB C=CCOCC1(C(=O)O)CCC1 85390421 PLFRHGOQYRYWDD-UHFFFAOYSA-N 170.208 1.444 30 40 ADEB C#Cc1c(C)noc1C 86014420 VRIFFHHNSRUZNX-UHFFFAOYSA-N 121.139 1.273 30 40 ADEB in-vitro CCCCCC#C[C@H](C)O 96125908 NFCFRJFSBOSNOX-VIFPVBQESA-N 140.226 1.951 30 40 ADEB O=CCc1ccc(Cl)nc1 113381083 GWBWOJOBHIQSTQ-UHFFFAOYSA-N 155.584 1.476 30 40 ADEB CC(=O)O/N=C(\N)Cc1ccccc1 226102543 YIWPZURAJXJRJY-UHFFFAOYSA-N 192.218 1.064 30 40 ADEB Cc1cc(-c2cccnc2)nn1CC#N 409443000 FHMLMYCFRZACEH-UHFFFAOYSA-N 198.229 1.777 30 40 ADEB O=C(O)c1ccccc1/C=N\O 4742629 VLRVPJCWMLBRTQ-UITAMQMPSA-N 165.148 1.193 30 40 ADEB C/C=C(C)/C=N/O 4783426 XUJRIQCLSRINJB-GGWOSOGESA-N 99.133 1.413 30 40 ADEB SCCN1CCCCC1 5189619 LXNAJQBFIIYIIS-UHFFFAOYSA-N 145.271 1.402 30 40 ADEB CCCCOCCS 5259970 NSBQEXGAGSBJGY-UHFFFAOYSA-N 134.244 1.733 30 40 ADEB CCS[C@@H](C)CC=O 5921870 SIWPVNYSXLWJNM-LURJTMIESA-N 132.228 1.717 30 40 ADEB N#C[C@@H]1O[C@H]1c1ccccn1 13213066 BGFZKRLPYIIBTJ-YUMQZZPRSA-N 146.149 1.045 30 40 ADEB CCNC1=CC(=O)CCC1 16001327 MXHJKDNUAYJPPL-UHFFFAOYSA-N 139.198 1.233 30 40 ADEB C=C(C)C(=O)n1ccnc1 32182461 OMRBLVYISVXTDL-UHFFFAOYSA-N 136.154 1.099 30 40 ADEB CCc1cc(C#N)n(C)c1 34266172 QWFBMPXKQDHLHP-UHFFFAOYSA-N 134.182 1.459 30 40 ADEB Cc1cc(C#N)ccc1-n1cncn1 37732975 ZJTMFAYANAWUPH-UHFFFAOYSA-N 184.202 1.447 30 40 ADEB in-vitro CC1(C)CCCN[C@@H]1C#N 39038108 YSWCOOQBONHEHB-SSDOTTSWSA-N 138.214 1.288 30 40 ADEB in-vitro CN1[C@](C)(C#N)CC[C@@]1(C)C#N 44154517 MYAVRFFCQUOBPG-IUCAKERBSA-N 163.224 1.277 30 40 ADEB CCn1c(C)cc(C#N)c1C 82587516 RQYNHMYUXSPLBJ-UHFFFAOYSA-N 148.209 1.997 30 40 ADEB O=C1/C(=C\O)[C@H]2C=C[C@H]3C=C[C@H]1[C@@H]32 102318648 QTYMCERUYGIAAK-LHBQNMFLSA-N 174.199 1.615 30 40 ADEB C=C(CC1CCC1)C(=O)O 116967237 XQWFKXIVDQZPNT-UHFFFAOYSA-N 140.182 1.817 30 40 ADEB C[C@@H](Cc1ccccc1)C(=O)NO 296169 HNNYXMYQJHGSTI-QMMMGPOBSA-N 179.219 1.371 30 40 ADEB Cc1ccc(C#N)c(F)n1 2384011 YHGWMSLBTCAHJR-UHFFFAOYSA-N 136.129 1.401 30 40 ADEB CC(=O)c1cc(C#N)c(N)cc1O 2551124 VAXODCHUNJTZSO-UHFFFAOYSA-N 176.175 1.049 30 40 ADEB N#CC[C@H]1NC(=O)c2ccccc21 3163043 WJMDYOGVNDVDNC-SECBINFHSA-N 172.187 1.385 30 40 ADEB CCC[C@@H](O)C#CCN(CC)CC 3669701 BMEFNZFNYWEUSB-LLVKDONJSA-N 183.295 1.493 30 40 ADEB C=CCSc1ncnc2nc[nH]c12 3775300 GXEFKTJFALYILZ-UHFFFAOYSA-N 192.247 1.631 30 40 ADEB in-vitro C#CCSc1nc(CCC)n[nH]1 5854863 PERRCTPFQHJTJG-UHFFFAOYSA-N 181.264 1.483 30 40 ADEB O=C(NO)c1cc(F)cc(F)c1 19437785 HIJCVQNNEDULLG-UHFFFAOYSA-N 173.118 1.084 30 40 ADEB C[C@H](NCCC#N)C1CC1 20199628 WYVAIYVIESPXOI-ZETCQYMHSA-N 138.214 1.288 30 40 ADEB in-vitro OCC#Cc1cc(F)cc(Cl)c1 34414146 XTHCKYQRNNCXRA-UHFFFAOYSA-N 184.597 1.823 30 40 ADEB C#Cc1ccc([N+](=O)[O-])c(C)c1 39133633 GCRZVQMEJMEFFN-UHFFFAOYSA-N 161.160 1.885 30 40 ADEB Cc1nc(C#N)cnc1Cl 91692972 ADCSDJITDCCGAR-UHFFFAOYSA-N 153.572 1.310 30 40 ADEB COc1nc(C(C)C)nc(N)c1C#N 223700581 LLYVYVNVFKUCJX-UHFFFAOYSA-N 192.222 1.062 30 40 ADEB C=C[C@]1(C)OCO/C1=C\C[N+](C)(C)C 1063624 JJKHRLUDWVUZHD-BRNRAETOSA-N 198.286 1.526 30 40 ADEB CCC(O)(C#CCl)CC 1596793 UBASENLXRNMXCM-UHFFFAOYSA-N 146.617 1.737 30 40 ADEB CC(=O)OCCc1ccccc1C#N 1666524 VMNCBWHBMJXQCJ-UHFFFAOYSA-N 189.214 1.664 30 40 ADEB CCOS(=O)(=O)CC(C)C 3163263 CFLIPSQYOYMWTI-UHFFFAOYSA-N 166.242 1.009 30 40 ADEB CCCCC(=O)CC#N 20385310 RIGUHSKPKSHQOK-UHFFFAOYSA-N 125.171 1.659 30 40 ADEB CCOC(=O)c1ccc(CC#N)cn1 43827756 BFFCNSAQWVHNIV-UHFFFAOYSA-N 190.202 1.324 30 40 ADEB N#Cc1cccn(C2CC2)c1=O 49804716 ABJDCTFTNZTPKU-UHFFFAOYSA-N 160.176 1.055 30 40 ADEB COC(=O)C#Cc1ccc(C)cc1C 70835380 AVBDESMHZIBWRW-UHFFFAOYSA-N 188.226 1.828 30 40 ADEB N#CC1(c2ccc(CO)cc2)CC1 95218326 ZMUCKLGXCOODHY-UHFFFAOYSA-N 173.215 1.734 30 40 ADEB in-vitro COCCn1cc(Cl)c(C#N)n1 96524374 OIDXMCZXUTUEMS-UHFFFAOYSA-N 185.614 1.055 30 40 ADEB O=CCCC1CCC1 107395464 OECCKISSVGVIIQ-UHFFFAOYSA-N 112.172 1.766 30 40 ADEB O/N=C1/[C@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@H]1C3 245239751 BXKSYBSFYXAENA-HVSWEMFOSA-N 181.235 1.244 30 40 ADEB C#Cc1ncnc2c1cnn2C(C)C 685937166 BYOXOXMYOTYATL-UHFFFAOYSA-N 186.218 1.389 30 40 ADEB CC[C@H]1CC(=O)C=C(C)[C@H]1C(=O)OC 492843 UHDYUNQYIXKWGE-WCBMZHEXSA-N 196.246 1.721 30 40 ADEB O=C1CCC[C@H]1[n+]1ccccc1 1666375 VHTWVANPMZDSRR-SECBINFHSA-N 162.212 1.268 30 40 ADEB CCOc1cc(C#N)ccc1O 2801493 NBUPJWDUINJHFZ-UHFFFAOYSA-N 163.176 1.663 30 40 ADEB in-vitro CC(=O)C1=C(C)NC(=O)C[C@@H]1C 4267736 VVANQWJYGBUQQP-YFKPBYRVSA-N 167.208 1.005 30 40 ADEB C=CCN1C[C@H](C)/C(=N\O)C[C@H]1C 4765251 VTPHNNZBUNFVAD-KECLLJLKSA-N 182.267 1.733 30 40 ADEB C=C1CN2CCC1CC2 5157421 LWKDQGSBGMZMNO-UHFFFAOYSA-N 123.199 1.268 30 40 ADEB C[N+](C)(C)C[C@H]1CCCC/C1=N\O 17196982 PKQVHTMMUGOWCB-HNLKAFMCSA-O 185.291 1.713 30 40 ADEB CNc1nc(C)c(C(C)=O)cc1C#N 20218916 CHYVQFKBKDSBRF-UHFFFAOYSA-N 189.218 1.506 30 40 ADEB C#CC12CCCN1CCC2 39049209 PVWJVTHJDXHNNB-UHFFFAOYSA-N 135.210 1.248 30 40 ADEB C=CCCCCC[C@@H](N)C(=O)O 61957888 LKMSSWRWDBZUFC-MRVPVSSYSA-N 171.240 1.535 30 40 ADEB C#CC[C@](C)(O)CC 63076745 DQZBGZSZYNWHEP-SSDOTTSWSA-N 112.172 1.171 30 40 ADEB in-vitro CN(CC#CCN)Cc1ccccc1 75172913 OUCCNZVLAMGCDV-UHFFFAOYSA-N 188.274 1.081 30 40 ADEB COc1cc(C#N)cc2ncoc12 78496466 JWYJYVWTFUDCOB-UHFFFAOYSA-N 174.159 1.708 30 40 ADEB N#CC1(c2cncc(F)c2)CC1 95094255 YZNJMXBVSIQKSA-UHFFFAOYSA-N 162.167 1.776 30 40 ADEB N#CC1(C#N)[C@H]2C=C[C@@H](C2)C1(C#N)C#N 100223183 OTRJLHGHUSIRSP-IUCAKERBSA-N 194.197 1.259 30 40 ADEB N#Cc1[nH]nc(C(F)(F)F)c1C#N 217740152 DEXOVOQZMTZRCH-UHFFFAOYSA-N 186.096 1.172 30 40 ADEB O=CC1CC2(CCC2)C1 252478484 ANIAKAHTISGRAP-UHFFFAOYSA-N 124.183 1.766 30 40 ADEB N#CC(C#N)Cc1ccc(O)cc1 403611 PDRLQWJJFLVIRC-UHFFFAOYSA-N 172.187 1.598 30 40 ADEB Cc1ccc2cc(C#N)c(=O)[nH]c2c1 6746542 WYPKFBYYSKJVQB-UHFFFAOYSA-N 184.198 1.708 30 40 ADEB C[C@H](O)c1ccc(C#N)cc1 20030825 XGAVOODMMBMCKV-ZETCQYMHSA-N 147.177 1.612 30 40 ADEB in-vitro N#CCc1cccc2c1OCO2 34411472 RHDZEZZQGNVCJS-UHFFFAOYSA-N 161.160 1.481 30 40 ADEB C=CCOc1ccc(C=O)c(O)c1 38301682 ITQQJWLUOAEZNS-UHFFFAOYSA-N 178.187 1.770 30 40 ADEB N#Cc1nccc2c1CCCC2 75543799 CZPYOWGKJLSDSO-UHFFFAOYSA-N 158.204 1.832 30 40 ADEB N#CCc1ccc2c(c1)CCC(=O)N2 82529930 MPSVXBGQGOYKHA-UHFFFAOYSA-N 186.214 1.637 30 40 ADEB C/C(=N/OCc1ccccc1)C(=O)O 96525461 JYEQPEURYOKFDQ-FLIBITNWSA-N 193.202 1.664 30 40 ADEB O=C1C=C(O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 239562601 FJTCWKUCNYGDQY-AJSHEINVSA-N 162.188 1.449 30 40 ADEB COc1ccc(/C=[N+](/C)[O-])c(OC)c1 84688 WROJOHISQANOKD-XFFZJAGNSA-N 195.218 1.263 30 40 ADEB N#Cc1c[n+]([O-])ccc1C(F)(F)F 163229 RGWILBFOFXSZFO-UHFFFAOYSA-N 188.108 1.210 30 40 ADEB N#Cc1ccc(/C=C2\CCOC2=O)cc1 1679257 HMALVZVMHPJREZ-YRNVUSSQSA-N 199.209 1.889 30 40 ADEB N#CCc1ccc(CC#N)[nH]1 1721233 ZYFDHDRFNKOVHN-UHFFFAOYSA-N 145.165 1.147 30 40 ADEB COc1cc(/C=N/O)cc2c1OCO2 2529998 WXCBBCXOXMEZDJ-ONNFQVAWSA-N 195.174 1.232 30 40 ADEB CO[C@]1(c2ccco2)OC1(C)C 5121208 JOOSHMGPPJGRGO-SECBINFHSA-N 168.192 1.888 30 40 ADEB Cc1ncc(C#N)c(C)c1N 15884449 XQKOOEDXDWXHHV-UHFFFAOYSA-N 147.181 1.152 30 40 ADEB CC[C@@H](S)[C@@H](C)C=O 32165377 FSAGSGCELJTQFN-NTSWFWBYSA-N 132.228 1.530 30 40 ADEB endogenous,in-man CC(C)(C)CNCCC#N 40493695 IDTPNXPTARMCAY-UHFFFAOYSA-N 140.230 1.536 30 40 ADEB in-vitro C#CCOCC[C@H]1CCCCN1 42771670 CEZFXERKSUPXTB-SNVBAGLBSA-N 167.252 1.168 30 40 ADEB N#C[C@@H](CO)Cc1ccccc1 63064072 SHUVNTUSGZCKAQ-JTQLQIEISA-N 161.204 1.361 30 40 ADEB C/C(=N/O)[C@@H]1/C(=N\O)C[C@@H]2[C@H]1C2(C)C 100743587 HZNCCVUDDGMZDN-JJLXRAEPSA-N 196.250 1.959 30 40 ADEB biogenic C#Cc1cnn(C(F)F)c1 216426014 YBGLDCDLIRGZOE-UHFFFAOYSA-N 142.108 1.260 30 40 ADEB C#CCONC[C@@H]1CCCSC1 307978273 MXRMGKILRAYPPC-VIFPVBQESA-N 185.292 1.284 30 40 ADEB C=C(Br)CNC(C)=O 1668959 QCERCIQBNDFAKK-UHFFFAOYSA-N 178.029 1.031 30 40 ADEB C=C(C)[C@H](O)CC(C)C 1698255 HKYNMDHHMMRJGQ-MRVPVSSYSA-N 128.215 1.970 30 40 ADEB C#CCN(CC#C)c1ccccc1 1737364 ONOQPVMGQVXXQD-UHFFFAOYSA-N 169.227 1.759 30 40 ADEB C=C1CCN(C)CC1 5966226 XOLRMKKIFJFIOV-UHFFFAOYSA-N 111.188 1.268 30 40 ADEB in-vitro Cn1ncc(N=[N+]=[N-])c(Cl)c1=O 8400949 AODDXQUTVWOXMT-UHFFFAOYSA-N 185.574 1.376 30 40 ADEB C[C@@H]1C[C@@H](C)CN(CC#N)C1 19474700 KEHLLCJFZXAPCW-RKDXNWHRSA-N 152.241 1.488 30 40 ADEB in-vitro CC(C)(C#N)c1ccccn1 25336432 SYILGDLWTPODQG-UHFFFAOYSA-N 146.193 1.883 30 40 ADEB O=CC1(C(F)(F)F)CCC1 39062238 WHFVDLFITXHHHR-UHFFFAOYSA-N 152.115 1.918 30 40 ADEB Cc1ccn2ccnc2c1C#N 89202617 AIDYYUVRNVVYJF-UHFFFAOYSA-N 157.176 1.514 30 40 ADEB C/C=C(C)\C=N/O 104355346 XUJRIQCLSRINJB-GLIMQPGKSA-N 99.133 1.413 30 40 ADEB COC1(OC)CCC(C)(C=O)CC1 242390156 ABGSXVTXAQRLFM-UHFFFAOYSA-N 186.251 1.755 30 40 ADEB FC1=CC[C@@H]2C(=C1)O[C@H](F)[C@@H]1O[C@H]21 1083802368 RPKJYMMYLVFCML-YYNOVJQHSA-N 186.157 1.837 30 40 ADEB CCO[C@H]1C(=O)C=CO[C@H]1C(C)C 1585197 USMRDFLYZCJCKX-UWVGGRQHSA-N 184.235 1.529 30 40 ADEB CC(C)[C@H]1O[C@]1(C)C#N 1598484 PTEIVLGRRNFZEO-RNFRBKRXSA-N 125.171 1.323 30 40 ADEB C=CC[C@@H]1CCCCC(=O)N1 2028890 PEQHDCZVPRQCHM-MRVPVSSYSA-N 153.225 1.621 30 40 ADEB N#C[C@@H]1O[C@@H]1c1cccnc1 13213072 FBDWXBCIBFZIIV-JGVFFNPUSA-N 146.149 1.045 30 40 ADEB N#Cc1ccc(C2CC2)cn1 39051012 IQYPERFVXHAWMQ-UHFFFAOYSA-N 144.177 1.831 30 40 ADEB N#Cc1ccc2c(c1)C(=O)CO2 39136474 FNZPUJQGNXXSME-UHFFFAOYSA-N 159.144 1.133 30 40 ADEB C=CCNc1ncc(C(=O)O)s1 75109314 SZRYTNPYQFUEAC-UHFFFAOYSA-N 184.220 1.439 30 40 ADEB CC(C)(C#N)/N=N/C(C)(C)C(N)=O 97964158 VBYKDGMWPIDERE-VAWYXSNFSA-N 182.227 1.005 30 40 ADEB N#C[C@H](CC=O)c1ccccc1 98175446 CUHCJSKDXRXHNP-JTQLQIEISA-N 159.188 1.883 30 40 ADEB C[C@H]1CN(C)[C@H](C)C/C1=N\O 12410304 ONKISBIHPDPWJL-DXOPJGFUSA-N 156.229 1.177 30 40 ADEB CC(C)COC(=O)CS 16575304 OBYAUZMNAAKUCB-UHFFFAOYSA-N 148.227 1.115 30 40 ADEB N#C[C@H]1[C@H]2CC[C@H](C2)[C@H]1C#N 17992557 BVUINRQJOVCWKW-SPJNRGJMSA-N 146.193 1.696 30 40 ADEB C#CCn1cc(C=O)cc1C(C)=O 78404354 PPOXQNACFALSPF-UHFFFAOYSA-N 175.187 1.136 30 40 ADEB COC(=O)c1c(C)cccc1C#N 79456876 OVCFEGUYKGFRQT-UHFFFAOYSA-N 175.187 1.653 30 40 ADEB O=C(O)C[C@@H]1CC2=C(CCCC2=O)O1 96526938 SFIZCHBFAUXGBD-LURJTMIESA-N 196.202 1.257 30 40 ADEB C/C(=N\O)c1cc(O)ccc1O 100067344 QIXQBIKGARTNDN-WEVVVXLNSA-N 167.164 1.296 30 40 ADEB N#CCc1ccc(F)s1 201725720 MHNHGPNTGZRZJL-UHFFFAOYSA-N 141.170 1.953 30 40 ADEB C=CCOc1ncccc1C=O 229395242 SPVDNSBFYVIQCU-UHFFFAOYSA-N 163.176 1.459 30 40 ADEB N#Cc1cc(F)nc(F)c1 21985261 KZTSBZDSBLTTBO-UHFFFAOYSA-N 140.092 1.231 30 40 ADEB C#Cc1cc(C(F)(F)F)cnc1N 22995860 AOXNOOYKQDKKFU-UHFFFAOYSA-N 186.136 1.664 30 40 ADEB CC[C@](N)(C#N)C(C)C 37755105 JOAWGWIRTJDOPT-ZETCQYMHSA-N 126.203 1.273 30 40 ADEB in-vitro Cc1cc(C#N)sn1 39325979 RLKZZTIAXGIKFV-UHFFFAOYSA-N 124.168 1.323 30 40 ADEB in-vitro C=CC/C(C(=O)O)=C(\CC=C)C(=O)O 71625287 GYKADMDAFXNZNR-FPLPWBNLSA-N 196.202 1.604 30 40 ADEB CC(=O)OC[C@H]1C[C@@H]2O[C@H]2C[C@@H]1C 101151707 OOLNWDDAWUWWTK-NORCUCSASA-N 184.235 1.363 30 40 ADEB CC(C)c1nc(N)ncc1C#N 165897871 NWGYGRPEXJXMPI-UHFFFAOYSA-N 162.196 1.054 30 40 ADEB O=C(C/C=N/O)c1ccccc1O 226864901 QMOJTWWZFSAOPG-UXBLZVDNSA-N 179.175 1.425 30 40 ADEB CC(C)N1CC[C@@H]([C@H]2CO2)C1 242701511 WGCBTXWXXZKRSN-RKDXNWHRSA-N 155.241 1.116 30 40 ADEB C[C@@H](C=O)CC(C)(C)[N+](=O)[O-] 1678745 AUVKCLMOOFYZRJ-ZCFIWIBFSA-N 159.185 1.267 30 40 ADEB N#Cc1cccnc1SCCO 16124394 ZXRLAWLANDGWMO-UHFFFAOYSA-N 180.232 1.038 30 40 ADEB C=C(C)C(=O)OC[C@@H]1CC[C@@H]2O[C@@H]2C1 34334464 FYYIUODUDSPAJQ-KXUCPTDWSA-N 196.246 1.673 30 40 ADEB O/N=C/c1cc(F)c(F)c(F)c1 62721230 BQJVFOZBRXVAIV-QDEBKDIKSA-N 175.109 1.912 30 40 ADEB N#Cc1cccc(-c2ccn[nH]2)c1 69606673 WQWOJXMJOXAWKH-UHFFFAOYSA-N 169.187 1.948 30 40 ADEB O/N=C/c1ccc(NC2CC2)nc1 72225690 SUIQKWBOGOPHAR-IZZDOVSWSA-N 177.207 1.464 30 40 ADEB N#Cc1ccnc(OCC(F)F)c1 84613376 OQHZRPHVQQIVDZ-UHFFFAOYSA-N 184.145 1.597 30 40 ADEB Cc1cc(/C=N/O)ccn1 95115858 IHYNYQGPHGYBBM-WEVVVXLNSA-N 136.154 1.198 30 40 ADEB CCCC1=NO[C@@H](C#N)C1 196618574 MPESYEXRHUVKHQ-SSDOTTSWSA-N 138.170 1.455 30 40 ADEB CCn1c(C#N)ccc1CCOC 226030188 OBYRSHXZCCAGNV-UHFFFAOYSA-N 178.235 1.569 30 40 ADEB C=CCn1c(O)nnc1C(C)C 585652123 WRVHRQMWAQARPD-UHFFFAOYSA-N 167.212 1.293 30 40 ADEB Cc1cc(C#N)c(C#N)c(Cl)n1 2444651 KVMHGGZZGFBXBZ-UHFFFAOYSA-N 177.594 1.787 30 40 ADEB C=CCS[C@@H]1CCS(=O)(=O)C1 5613147 RIPUIQHLEBVXBW-SSDOTTSWSA-N 192.305 1.093 30 40 ADEB CCOCCCC#N 19433694 CXSLXZVJPQQUAY-UHFFFAOYSA-N 113.160 1.327 30 40 ADEB in-vitro C#C[C@H](O)c1ccccc1[N+](=O)[O-] 21998456 GYDUEORDVGUPBU-VIFPVBQESA-N 177.159 1.261 30 40 ADEB CN(C)c1cccc(CC#N)c1 33487036 AUKPKUCUMZOTHB-UHFFFAOYSA-N 160.220 1.819 30 40 ADEB N#CCC(=O)Nc1ccc(CC#N)cc1 39149105 NKIFPJDSWBAWEW-UHFFFAOYSA-N 199.213 1.605 30 40 ADEB N#C[C@@H](N)CC1CCC1 72208568 SZIJEYOETPMYEM-ZETCQYMHSA-N 124.187 1.027 30 40 ADEB N#Cc1cccn1CCCC(=O)O 78405549 REANXTHMNHADSV-UHFFFAOYSA-N 178.191 1.225 30 40 ADEB CC(C)(O)C#Cc1ccc(N)cc1 480654 RJEBGIGOMGXQQE-UHFFFAOYSA-N 175.231 1.391 30 40 ADEB N#C[C@@H]1Cc2cc3c(cc21)OCO3 3848165 JJWVROPXUHNEPC-ZETCQYMHSA-N 173.171 1.579 30 40 ADEB CC(=O)c1cccc(OC[C@H]2CO2)c1 4200181 KGRFDQPMJNJEQB-NSHDSACASA-N 192.214 1.667 30 40 ADEB in-vitro C=C(C)C(=O)O[C@H]1CCCCO1 14593009 QHGUPRQTQITEPO-QMMMGPOBSA-N 170.208 1.632 30 40 ADEB CC(=O)Nc1ccc(OCC#N)cc1 36667495 VJODKPLEQTVVGL-UHFFFAOYSA-N 190.202 1.547 30 40 ADEB CC(C)O[C@@H](C)[C@@H]1CO1 256049762 BIUGZZMYJFKLGT-BQBZGAKWSA-N 130.187 1.199 30 40 ADEB C=C1C[C@]2(C)C(=O)CCC[C@H]2OC1=O 1557796 HAVDEHFZNSVDIR-MWLCHTKSSA-N 194.230 1.617 30 40 ADEB CCOC(=O)[C@@H](C#N)CCC(C)=O 2036692 ZZYYNRFVXZVLOY-MRVPVSSYSA-N 183.207 1.058 30 40 ADEB CCOc1ccccc1/C=N/O 2519732 WZRKOXBTHOWETA-JXMROGBWSA-N 165.192 1.893 30 40 ADEB in-vitro N#Cc1c(F)cccc1OCCO 36306436 VEQGVQZNTJZLGE-UHFFFAOYSA-N 181.166 1.068 30 40 ADEB CC[C@](C)(C#N)C(=O)O 38292329 BAURMQOZWYLEGX-ZCFIWIBFSA-N 127.143 1.011 30 40 ADEB in-vitro N#CCCOc1cccc(C=O)c1 39298578 MJNRIMONWKVXOP-UHFFFAOYSA-N 175.187 1.792 30 40 ADEB C#CCOCCC1CCNCC1 42771655 QMTJAVZJWKSMKG-UHFFFAOYSA-N 167.252 1.026 30 40 ADEB in-vitro CC(C)N1CCC[C@H](C=O)C1 54217886 HSDDYHTXQYHUBR-VIFPVBQESA-N 155.241 1.306 30 40 ADEB N#Cc1nccnc1Br 54378496 NAPIQNUAYLKBHM-UHFFFAOYSA-N 183.996 1.111 30 40 ADEB C=CCc1c(O)nc(C2CC2)[nH]c1=O 66323427 ZTOIYCPSBBDXHY-UHFFFAOYSA-N 192.218 1.081 30 40 ADEB in-vitro C=C1CC[C@@H]([C@H](O)C(=O)O)C1(C)C 72207063 BRWWVLMYSLFTGV-YUMQZZPRSA-N 184.235 1.424 30 40 ADEB N#Cc1cnc2cc(O)ccc2c1 77027114 JXXKDLFGUNPJJD-UHFFFAOYSA-N 170.171 1.812 30 40 ADEB Cc1nc(N)c(C#N)c(C)c1C 95533167 JSZMYYBBNYKGHE-UHFFFAOYSA-N 161.208 1.461 30 40 ADEB C#Cc1ccc(N(C)C)nc1 95761558 PFWBEVYJTRJBSQ-UHFFFAOYSA-N 146.193 1.129 30 40 ADEB O=C(O)C1C[C@H]2CC[C@H](C1)C2=NO 103708074 IXOSXXKNWHHVHV-CQMSUOBXSA-N 183.207 1.337 30 40 ADEB CCOC(=O)[C@@H]1CCC[C@@H](C=O)C1 2162293 IDXVHCVIZRQSRA-RKDXNWHRSA-N 184.235 1.555 30 40 ADEB in-vitro Cc1cc(C)cc(NC(=O)/C=N/O)c1 4218908 XEHVVWZVBJBGMB-IZZDOVSWSA-N 192.218 1.702 30 40 ADEB CN(C)c1ccc([N+](=O)[O-])cc1C#N 4714241 UJNXNPZZNZXXJN-UHFFFAOYSA-N 191.190 1.532 30 40 ADEB C=C(C)C(=O)Oc1ccccc1C=O 5377655 XSJIMRPWTOWYPV-UHFFFAOYSA-N 190.198 1.981 30 40 ADEB C#CCNC1CCCC1 6854788 MNWLDSWPEXCQQV-UHFFFAOYSA-N 123.199 1.152 30 40 ADEB in-vitro O=C[C@H]1Cc2ccccc21 24155078 CAGLJCIYRHLVFP-MRVPVSSYSA-N 132.162 1.525 30 40 ADEB N#Cc1cncc2cccnc12 26460112 CQPLNIMGZGYFNB-UHFFFAOYSA-N 155.160 1.501 30 40 ADEB COC(=O)[C@H](C#N)c1ccsc1 39593569 VFMUSSCPSVLZSQ-SSDOTTSWSA-N 181.216 1.528 30 40 ADEB CC#CCN(CC)CC(C)(C)O 83825835 FIVLBNUKPSRATL-UHFFFAOYSA-N 169.268 1.103 30 40 ADEB CCc1ccccc1C#C[C@H](C)O 95632122 OHIJWGBBKFSSBS-JTQLQIEISA-N 174.243 1.981 30 40 ADEB O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1N1CCCC1 100950448 HDYMDFCVKQOLKD-SDEYNUBWSA-N 194.278 1.711 30 40 ADEB CO[C@@H](C)C[C@H](C)C=O 146281094 AHRDTHMGWRODIC-BQBZGAKWSA-N 130.187 1.246 30 40 ADEB c1ccc2c(c1)OC[C@@H]2[C@@H]1CO1 217547342 IQFVTHNMSJGYBE-WPRPVWTQSA-N 162.188 1.561 30 40 ADEB COCCc1ccc(C#N)[nH]1 226031040 LURNHLAUVIXPLE-UHFFFAOYSA-N 150.181 1.075 30 40 ADEB N#CC1CN(C(=O)[C@H]2CC=CCC2)C1 253472111 JBNWVHRODBIDJH-JTQLQIEISA-N 190.246 1.325 30 40 ADEB C[C@H]1CCCCN1CC#N 19517645 ACOLJMMCKXMANR-QMMMGPOBSA-N 138.214 1.384 30 40 ADEB in-vitro C=CCNC(=O)c1cnc(C)nc1C 19936906 YBHIACPOSRUSGN-UHFFFAOYSA-N 191.234 1.009 30 40 ADEB N#CC[C@@H](N)c1ccccc1 34550000 YHBWEFKGUHZLOA-SECBINFHSA-N 146.193 1.600 30 40 ADEB N#CC12CCC(O)(CC1)CC2 75539257 DAPABNALFYHCII-UHFFFAOYSA-N 151.209 1.595 30 40 ADEB N#Cc1cc(NO)c2c(c1)OCCO2 85412794 VIMXFCCTMTYUHD-UHFFFAOYSA-N 192.174 1.131 30 40 ADEB O=CCC1(c2ccccc2)COC1 95829987 TZGRXDGQGRVZGE-UHFFFAOYSA-N 176.215 1.544 30 40 ADEB C#Cc1ccc(OC)c(C#N)c1 95929971 QTFIKBPSOBAGBW-UHFFFAOYSA-N 157.172 1.548 30 40 ADEB N#CC(=O)/C=C/c1ccccc1 100010034 DJVVSPHTLWSOFJ-VOTSOKGWSA-N 157.172 1.792 30 40 ADEB CCn1cc(/C(C)=N\O)c(C)n1 100801398 FQLDKBZQXIEXLY-YFHOEESVSA-N 167.212 1.410 30 40 ADEB CSc1[nH]c(C)cc(=O)c1C#N 102499781 UTCNYRPFDQGAOO-UHFFFAOYSA-N 180.232 1.277 30 40 ADEB CCOc1ccc(OC)cc1C#N 225287701 GLPNKPIMCRFWMF-UHFFFAOYSA-N 177.203 1.966 30 40 ADEB O/N=C1/CCCSC1 158065 DOXKWMJZWDDLLX-WAYWQWQTSA-N 131.200 1.344 30 40 ADEB CN(C)/C=C/C(=O)c1ccoc1 1386456 JYNBBGZIKXUJAK-HWKANZROSA-N 165.192 1.538 30 40 ADEB C=NC(C)(C)C 2563359 RSUCYDXEFFBUSN-UHFFFAOYSA-N 85.150 1.486 30 40 ADEB in-vitro NC(N)=N/N=C/CCC1CCCCC1 4675947 LIMWHBGGZFWBGO-MDWZMJQESA-N 196.298 1.606 30 40 ADEB Cc1nn(C)c(C)c1C#CCl 5378142 TXGWNQYVTXNRFS-UHFFFAOYSA-N 168.627 1.585 30 40 ADEB C=C(Br)CC(C#N)C#N 15042728 XBESJVCVSNQIOR-UHFFFAOYSA-N 185.024 1.948 30 40 ADEB C=CCNCc1cccn1C 16382552 LSMCTSVJGVEFDC-UHFFFAOYSA-N 150.225 1.301 30 40 ADEB N#Cc1ccc(NCC2CC2)nc1 19506432 HBFVGCBUGBJVNJ-UHFFFAOYSA-N 173.219 1.775 30 40 ADEB COc1ccc([C@@H](N)C#N)cc1OC 20175443 NEOXELVEQAQCRH-QMMMGPOBSA-N 192.218 1.227 30 40 ADEB Nc1ccc(/N=C2\CCCN2)cc1 3211627 GPTGOXYQWXNCOT-UHFFFAOYSA-N 175.235 1.682 30 40 ADEB c1cc([C@H]2CO2)ccc1[C@H]1CO1 5842208 GXZQKSKXXFOTDE-NXEZZACHSA-N 162.188 1.829 30 40 ADEB C#Cc1cc(F)c(F)cc1N 16159017 LNQYKYKVMWBRQK-UHFFFAOYSA-N 153.131 1.528 30 40 ADEB CC(C)(C(=O)NO)c1ccccc1 19428027 ZXXJKUBDSHZOAA-UHFFFAOYSA-N 179.219 1.470 30 40 ADEB in-vitro N#C[C@H](N)c1ccc(F)cc1F 21948860 FKLPIKQXWNNKSV-QMMMGPOBSA-N 168.146 1.488 30 40 ADEB in-vitro Cc1ccc([N+](=O)[O-])c(C#N)n1 21985809 WJDGIPJZTYZBTJ-UHFFFAOYSA-N 163.136 1.170 30 40 ADEB N#CCN(CC#N)C1CCCCC1 31623422 STOVQBQVJIJSJJ-UHFFFAOYSA-N 177.251 1.668 30 40 ADEB COC(=O)c1ccc(CCC=O)cc1 34216596 RDOLXRZUEFVVQS-UHFFFAOYSA-N 192.214 1.605 30 40 ADEB in-vitro O=C[C@@]12CCCC[C@@H]1C2 34751834 MZICKPWWWFMEFY-SFYZADRCSA-N 124.183 1.766 30 40 ADEB C[C@H]1C(=O)C=C(C(C)(C)C)CN1C 39648130 PLPMLAGTKBTIMU-QMMMGPOBSA-N 181.279 1.862 30 40 ADEB C=CCNCCC(=O)OC(C)(C)C 47218977 WJBSANWNJSURQN-UHFFFAOYSA-N 185.267 1.494 30 40 ADEB C#CC[C@H](NC)c1ccccc1 51074874 GXRHHDMKONMETQ-NSHDSACASA-N 159.232 1.970 30 40 ADEB in-vitro CC1(C)[C@H](C(=O)O)CC[C@]1(C)C=O 72207022 JNULWAKHWPQJGC-OIBJUYFYSA-N 184.235 1.712 30 40 ADEB O=C1C=C/C(=N\Nc2ccccc2)O1 95917817 LWDANRANEIDHTJ-FMIVXFBMSA-N 188.186 1.525 30 40 ADEB C[C@@H]1CCCC[C@H]1OS(C)(=O)=O 96379061 WQACUBIAIFEJIX-HTQZYQBOSA-N 192.280 1.541 30 40 ADEB C1C[C@@H]2C[C@@]3(CCN2C1)CO3 96515810 UJJWKURFLUZITI-BDAKNGLRSA-N 153.225 1.014 30 40 ADEB C[N+]1(C)[C@@H]2CC[C@@H]1CC(=NO)C2 100233188 VGHFXFBYENIKBO-RKDXNWHRSA-O 169.248 1.218 30 40 ADEB N#CC(C#N)Cc1ccc(Cl)nc1 141042533 AXEQUFIZQHAZPF-UHFFFAOYSA-N 191.621 1.941 30 40 ADEB CCn1ncc2c1CC[C@H](C#N)C2 219466831 YPGUYPPKOATRNS-QMMMGPOBSA-N 175.235 1.531 30 40 ADEB O=C[C@@H]1CCO[C@@H]1C(F)(F)F 575424270 XYTVYMXNJNFAGM-WHFBIAKZSA-N 168.114 1.153 30 40 ADEB C(=N/C[C@H]1CCCO1)\c1cccnc1 3173286 VXOSXMBPJMLJKX-KAQJVSAMSA-N 190.246 1.680 30 40 ADEB C=C1OC(=O)CC1(C)C 4262028 LYLCSFCDRCQMOA-UHFFFAOYSA-N 126.155 1.473 30 40 ADEB CCS[C@H](C#N)C(C)=O 6001423 SLQOOMAWPBHIQL-ZCFIWIBFSA-N 143.211 1.221 30 40 ADEB C/C(=N/O)[C@H]1C[C@H](CC(=O)O)C1(C)C 12417354 INCRTJCZZQLOSX-WTHCAIODSA-N 199.250 1.974 30 40 ADEB in-vitro NCC#Cc1cccc(F)c1 37470989 TUKAWVFZKNEZGT-UHFFFAOYSA-N 149.168 1.136 30 40 ADEB in-vitro C=CCC[C@@H](O)C1CC1 82164472 INKZPISVSVOIQP-MRVPVSSYSA-N 126.199 1.724 30 40 ADEB in-vitro c1ccc2c(c1)C[C@H]1O[C@H]21 100048031 UKGCFMYYDATGNN-RKDXNWHRSA-N 132.162 1.683 30 40 ADEB in-vitro O=N/C=C1/C=CNC(/C=N/O)=C1 103615525 OZADLRMWWBZIJC-KNVSICBPSA-N 165.152 1.098 30 40 ADEB C=C(C)[C@@H]1C[C@@H](O)[C@H]2O[C@]2(C)C1 104210135 CKMIMEZOECJNFX-ZYUZMQFOSA-N 168.236 1.491 30 40 ADEB C(=N\n1cnnc1)\c1ccsc1 1383708 YAJDZYZPNMAOEJ-KMKOMSMNSA-N 178.220 1.222 30 40 ADEB C/N=C(/Cl)c1ccco1 13014450 UHTJFEFITNPRJZ-SOFGYWHQSA-N 143.573 1.895 30 40 ADEB in-vitro C=CCn1c(=O)cc(OC)[nH]c1=S 13957373 GGJIKLKVIDSJMT-UHFFFAOYSA-N 198.247 1.100 30 40 ADEB N#Cc1n[nH]nc1-c1ccc(F)cc1 28876121 ZVDAOQQCWRBCHU-UHFFFAOYSA-N 188.165 1.482 30 40 ADEB CS[C@H](C)S 32163202 GHIADNFHCKUPJL-GSVOUGTGSA-N 108.231 1.625 30 40 ADEB FC1(F)CCC[C@H]2O[C@H]21 66055183 OSKDANUBQCCDRI-RFZPGFLSSA-N 134.125 1.573 30 40 ADEB in-vitro C#CCNc1nccnc1Cl 96530007 ZSSCYKDECRLAOC-UHFFFAOYSA-N 167.599 1.175 30 40 ADEB COc1cccc(NC(=O)/C=N\O)c1 100226379 FVZBWVYCQZIHAD-POHAHGRESA-N 194.190 1.094 30 40 ADEB CC[C@@]1(C)C[C@H]1C=O 116143390 ICMZHRBYUIEXAH-BQBZGAKWSA-N 112.172 1.622 30 40 ADEB N#C[C@H]1CCc2n[nH]cc2C1 142099709 DEVJFOQPGKFBIJ-LURJTMIESA-N 147.181 1.038 30 40 ADEB CC#CCOc1cc2c(nn1)CCC2 585651597 FPIWUQWCIUPNQO-UHFFFAOYSA-N 188.230 1.367 30 40 ADEB NC(=S)N/N=C/C=C/c1ccco1 1700262 JEIBQVLTHFLCPZ-MZCGDCDISA-N 195.247 1.112 30 40 ADEB Cc1ccc(/C(N)=N/O)cc1C 2547440 XSLDELWKSXCINB-UHFFFAOYSA-N 164.208 1.398 30 40 ADEB in-vitro Cc1ccc2[nH]cc(C#N)c(=O)c2c1 19470241 DDQBVRVVGLTMMB-UHFFFAOYSA-N 184.198 1.708 30 40 ADEB in-vitro CNc1ccc(C#N)cc1F 37412526 SNOXQSJLHWBCBF-UHFFFAOYSA-N 150.156 1.739 30 40 ADEB in-vitro C#Cc1ccc(C(=O)NC)cc1 39065398 NBCJXPFAQLERKD-UHFFFAOYSA-N 159.188 1.028 30 40 ADEB C=CCN(CC=C)C[C@@H]1CO1 45919706 ZDFQOUXHSGUXQZ-SECBINFHSA-N 153.225 1.059 30 40 ADEB C#Cc1ccn([C@H](C)CC)n1 72339515 FYEHMORGWMGDKY-MRVPVSSYSA-N 148.209 1.835 30 40 ADEB C/N=C(\NC)NC1CCCCC1 78724162 QVPRLRUQNFJCPZ-UHFFFAOYSA-N 169.272 1.114 30 40 ADEB N#Cc1ncnc2ccsc12 95932010 MPLADDNNXARQFV-UHFFFAOYSA-N 161.189 1.563 30 40 ADEB Cn1ncc2c1C[C@@H](C#N)CC2 219350056 WBJMWSFYGGKYAD-ZETCQYMHSA-N 161.208 1.049 30 40 ADEB N#C[C@@H]1CNC[C@@H]1c1ccsc1 409422424 FTKQRYYWTZLKNV-RKDXNWHRSA-N 178.260 1.575 30 40 ADEB C[C@@H]1OC12CCC2 710681224 NHQXDKMNCSPLBN-YFKPBYRVSA-N 98.145 1.328 30 40 ADEB CC[C@@H](S)CS 5298879 LFTMJBWNOFFSRW-SCSAIBSYSA-N 122.258 1.625 30 40 ADEB endogenous,in-man N#Cc1c(N)oc2c(c1=S)CCC2 16138211 JYUNJNGSXHSXGP-UHFFFAOYSA-N 192.243 1.952 30 40 ADEB C#C[C@H](O)Cc1ccccc1 21998490 OCGGBKUCKYBJSC-JTQLQIEISA-N 146.189 1.223 30 40 ADEB in-vitro O=CCn1ccnc1-c1ccccc1 43803633 JSJMIXZCVOCLDC-UHFFFAOYSA-N 186.214 1.749 30 40 ADEB CCOC(=O)[C@H](C#N)c1cccnc1 44197551 HIUYWGBJSNFGKT-SECBINFHSA-N 190.202 1.252 30 40 ADEB in-vitro COc1ccccc1C[C@H](C#N)CO 63064211 XFRVLPUQTIHZIG-SECBINFHSA-N 191.230 1.370 30 40 ADEB N#Cc1cccc(OCCS)c1 87078850 CHJINHYMPDOQDG-UHFFFAOYSA-N 179.244 1.867 30 40 ADEB O=C[C@H](F)C(F)(F)F 101141518 HBEMGSYQYHIKNL-REOHCLBHSA-N 130.040 1.086 30 40 ADEB Cc1ccc(C#N)c(N2CCC2)n1 307285681 OZEMYDPWHSEMCT-UHFFFAOYSA-N 173.219 1.472 30 40 ADEB C/N=C(\N(C)O)C(C)(C)C 521824908 HLWCLFRSFBFCIL-VURMDHGXSA-N 144.218 1.382 30 40 ADEB CC(C)[C@@H]1O[C@@]1(C)C#N 1598481 PTEIVLGRRNFZEO-BQBZGAKWSA-N 125.171 1.323 30 40 ADEB CC(=O)/C=C/c1ccccc1O 2028945 OIKUPYQBJLSNAS-VOTSOKGWSA-N 162.188 1.994 30 40 ADEB biogenic N#CCOC(=O)/C=C\c1ccccc1 6927230 MVTSKCGLGNTMPA-SREVYHEPSA-N 187.198 1.767 30 40 ADEB N#Cc1nc(C(F)(F)F)[nH]c1C#N 32222899 MBVGJZDLUQNERS-UHFFFAOYSA-N 186.096 1.172 30 40 ADEB C[C@@H](C#N)c1ccncc1 34085256 QXJBQWWXUDNBSF-ZETCQYMHSA-N 132.166 1.709 30 40 ADEB in-vitro COC(=O)[C@@H]1O[C@@]1(C)CC(C)C 34408256 CHDPFSSLPNAEOS-CBAPKCEASA-N 172.224 1.363 30 40 ADEB C[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1 38220736 CPVJSPZFUWECHS-NKWVEPMBSA-N 187.239 1.298 30 40 ADEB O=C(O)/C(=N\O)c1ccc(Cl)cc1 59993099 FFSIVJPBFDJWMO-YFHOEESVSA-N 199.593 1.603 30 40 ADEB Cc1ncc(C#N)cc1F 82410891 ORBPDCQZLNLPKS-UHFFFAOYSA-N 136.129 1.401 30 40 ADEB N#Cc1cccc(N)c1Cl 91365373 BVSNZALDJKNFPO-UHFFFAOYSA-N 152.584 1.794 30 40 ADEB CC(C)N1CCC[C@H]1[C@@H]1CO1 217532408 GRPWXZHDFZZMCJ-IUCAKERBSA-N 155.241 1.258 30 40 ADEB C[C@@H](OC1CCCC1)[C@@H]1CO1 256054510 WPWHNLLYSPENNY-APPZFPTMSA-N 156.225 1.733 30 40 ADEB C#C[C@H](C)CC(C)(C)OC(=N)O 352067582 HKTUGEFYJOHBHV-ZETCQYMHSA-N 169.224 1.934 30 40 ADEB C#C[C@@](C)(O)[C@@H](O)c1ccccc1 1565671 GQOXDWHRXDPZJK-WDEREUQCSA-N 176.215 1.104 30 40 ADEB CC(C)C(=O)C[n+]1ccccc1 1666376 JFCMEGPHLIFXMC-UHFFFAOYSA-N 164.228 1.199 30 40 ADEB C#C[C@@](C)(CC)NC(=O)OCC 2043966 JPUVKBJUXLQNNT-VIFPVBQESA-N 169.224 1.534 30 40 ADEB O=C(C1=COCC1)C(F)(F)F 2568770 ZZZDLWOTMHJTDZ-UHFFFAOYSA-N 166.098 1.422 30 40 ADEB in-vitro N#Cc1ccc2c(c1)C(=O)OC2 2586018 SHFPTPKYWROKQJ-UHFFFAOYSA-N 159.144 1.229 30 40 ADEB in-vitro Cc1nc(CC#N)cs1 3190898 RAPXHYYGOAFSEN-UHFFFAOYSA-N 138.195 1.518 30 40 ADEB in-vitro C=CCOc1ccc(N)c([N+](=O)[O-])c1 5498657 BXGQPPPKKZBCCH-UHFFFAOYSA-N 194.190 1.742 30 40 ADEB N/N=C/c1ccc(F)cc1 5893819 DTWXQPNQLDOYHA-BJMVGYQFSA-N 138.145 1.118 30 40 ADEB C[C@@]12CC[C@@](C)(O1)[C@H](C#N)C2 68575876 HOBHWASTCNRNFE-XHNCKOQMSA-N 151.209 1.858 30 40 ADEB in-vitro C[C@H]1CC(=O)C2=C(C1)N(C)CCC2 98179219 NXYNAYAZOSNWNU-MRVPVSSYSA-N 179.263 1.965 30 40 ADEB C=C1CCCN(CCn2cccn2)C1 575607249 YGRYCUMJFFOYIX-UHFFFAOYSA-N 191.278 1.535 30 40 ADEB CS[C@@H](C)/C(C)=N/O 163531 WDQAHRJGGIAFLZ-WHEKYOLUSA-N 133.216 1.588 30 40 ADEB C/C(CC(C)C)=N/NC(N)=S 8580564 GYKIDLIHFHUBMI-TWGQIWQCSA-N 173.285 1.242 30 40 ADEB CN(C)/C=C\C(=O)c1ccco1 12340058 FZMFPCLBMUFJGR-WAYWQWQTSA-N 165.192 1.538 30 40 ADEB CC#CCCCCO 34060318 NVDRTKDQNXWZSY-UHFFFAOYSA-N 112.172 1.172 30 40 ADEB in-vitro CC(=O)c1ccc(C#N)[nH]1 37624453 FUXBOEOLBZCQHM-UHFFFAOYSA-N 134.138 1.089 30 40 ADEB CC1(C)CCC(N)(C#N)CC1 70623219 BDXHWIYYYQCAMX-UHFFFAOYSA-N 152.241 1.808 30 40 ADEB N#CC(=O)Nc1ccccc1 79138603 PNRUCHXCZQXNQK-UHFFFAOYSA-N 146.149 1.149 30 40 ADEB CN1CCC2(C=CC(=O)CC2)CC1 91365514 DOIYXJBXKCODGG-UHFFFAOYSA-N 179.263 1.618 30 40 ADEB COc1ccc(C[C@H](N)C#N)cc1 95096690 BSNMVZHOFFKGHB-VIFPVBQESA-N 176.219 1.089 30 40 ADEB N#CC1(c2ccc(O)c(O)c2)CC1 96029643 BKSLBBGDPLEUNH-UHFFFAOYSA-N 175.187 1.653 30 40 ADEB N#C[C@H]1CNC[C@H]1c1ccsc1 409422423 FTKQRYYWTZLKNV-IUCAKERBSA-N 178.260 1.575 30 40 ADEB C=CCNCc1cnn(CC2CC2)c1 575415202 YYMYQCNMYBQMKA-UHFFFAOYSA-N 191.278 1.569 30 40 ADEB Cc1cc(C)c(/C(N)=N/O)c(Cl)n1 4343500 HDUZZLNAPWPDSW-UHFFFAOYSA-N 199.641 1.446 30 40 ADEB CC[C@](C)(C#N)OC(C)=O 5954683 KDXFFTRVSGVZQW-SSDOTTSWSA-N 141.170 1.242 30 40 ADEB N#C[C@@H]1Cc2ccc(F)cc21 34089580 VNNGYSSYVOTZGA-ZETCQYMHSA-N 147.152 1.989 30 40 ADEB in-vitro N#Cc1cc2ncccc2[nH]1 45328828 XPPBWSHRZHFDOI-UHFFFAOYSA-N 143.149 1.435 30 40 ADEB C=C(CC)[C@@H](N)C(C)C 72207880 KVFGMJCUNLDCGU-QMMMGPOBSA-N 127.231 1.936 30 40 ADEB C#Cc1ccc(NC(C)C)nn1 216649762 KTZIRRFALADAQA-UHFFFAOYSA-N 161.208 1.278 30 40 ADEB C#Cc1cnn(C(F)F)c1C 253408702 YOFWMQONYLPQII-UHFFFAOYSA-N 156.135 1.568 30 40 ADEB N#Cc1c(-c2ccco2)cc[nH]c1=O 170324 XKEDKUUNIFBRGE-UHFFFAOYSA-N 186.170 1.507 30 40 ADEB in-vitro C=C(C)CC[C@@H](C)O 2508073 RIEDLCPIEKXTTL-SSDOTTSWSA-N 114.188 1.724 30 40 ADEB in-vitro C[N+](C)(C)CCC#CCC[N+](C)(C)C 5696876 NUMKPIGUWVEXMK-UHFFFAOYSA-N 198.354 1.182 30 40 ADEB CSc1ccc(N=C(N)N)cc1 6467637 PXPJBRRHUBMGLQ-UHFFFAOYSA-N 181.264 1.313 30 40 ADEB C[C@H]1CCC[C@@H]1C#N 34414097 ZJIHBZDKEFKVBZ-NKWVEPMBSA-N 109.172 1.946 30 40 ADEB Cc1cc(N)cc(C#N)c1 72266048 UNPIGVYJSNRGBR-UHFFFAOYSA-N 132.166 1.449 30 40 ADEB in-vitro Cc1cccc(C#CC(=O)O)c1C 82501906 XYUTYJOBWHLYEA-UHFFFAOYSA-N 174.199 1.740 30 40 ADEB C#C[C@](C)(OCCO)c1ccccc1 95611859 ZRIBPAOZAPHFQJ-LBPRGKRZSA-N 190.242 1.544 30 40 ADEB C=C(C)C[C@@H]1CCCNC1=O 157258280 BRMGNDIJRXRCHT-QMMMGPOBSA-N 153.225 1.479 30 40 ADEB CS(=O)(=O)c1ccc(F)c(C#N)c1 169809045 RHQWETNDQQGCLH-UHFFFAOYSA-N 199.206 1.101 30 40 ADEB CC1=CC(=O)C(=O)c2ccccc21 1593650 CQOLMXXJPNVCME-UHFFFAOYSA-N 172.183 1.855 30 40 ADEB Cc1cc(C(N)=O)c(C#N)c(Cl)n1 1713357 SLGIHUNANMKSMF-UHFFFAOYSA-N 195.609 1.014 30 40 ADEB C=C[C@@H](O)C1CCCC1 2600034 ONUDNHNDLANEQQ-MRVPVSSYSA-N 126.199 1.724 30 40 ADEB N#CCCSc1nsc(N)n1 4944046 REDYINYQNQKFBZ-UHFFFAOYSA-N 186.265 1.126 30 40 ADEB CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1 16001319 SLZAMKNXRDJWLA-UHFFFAOYSA-N 193.246 1.706 30 40 ADEB N#Cc1cccc(CSCCN)c1 19429755 DFIZAKJOWOIKMS-UHFFFAOYSA-N 192.287 1.750 30 40 ADEB C#Cc1cccc(C(=O)OCC)c1 34579748 DIZFWJVCPSJKGW-UHFFFAOYSA-N 174.199 1.845 30 40 ADEB in-vitro COc1c(F)cccc1CC#N 38530078 BJLRKDHTBLBCFT-UHFFFAOYSA-N 165.167 1.900 30 40 ADEB N#CCCCN1CCCC[C@@H]1CO 42222043 JERQYXFJMHLSCV-SNVBAGLBSA-N 182.267 1.137 30 40 ADEB N#Cc1cccnc1OC1CCC1 50520425 SJLVEBUBGAEOLJ-UHFFFAOYSA-N 174.203 1.885 30 40 ADEB COc1ccc(CCC=O)cc1F 60710517 DBBXHIAQLCCJFI-UHFFFAOYSA-N 182.194 1.966 30 40 ADEB in-vitro C=C1CC[C@H]([C@H](O)C(=O)OC)C1(C)C 72207060 VUKAJRSLVXBFDX-BDAKNGLRSA-N 198.262 1.513 30 40 ADEB CCc1nc(C)c([C@@H](C)C#N)[nH]1 79327540 AJHFBIPDUISYDU-LURJTMIESA-N 163.224 1.908 30 40 ADEB C=CCn1c(C)c(C(=O)O)ccc1=O 218271566 QKGSOLCZWAXCKB-UHFFFAOYSA-N 193.202 1.041 30 40 ADEB C[C@@H](C#N)OCCCF 260967478 JZHQGTAQAUWXKG-LURJTMIESA-N 131.150 1.275 30 40 ADEB NC(=O)N=C/C(=C\O)c1ccccc1 368082290 DLWCWPDAQJGZFG-MRMUNOPPSA-N 190.202 1.735 30 40 ADEB N#CC1(c2cccc(F)n2)CC(=O)C1 1776011112 KEVRXEBIORGTOP-UHFFFAOYSA-N 190.177 1.345 30 40 ADEB N#CCCCOc1cccc(N)c1 1750929 YCURMYBAXCTAFM-UHFFFAOYSA-N 176.219 1.951 30 40 ADEB in-vitro CC(C)CNC(C)(C)C#N 20177651 IXICTGPBRRDJPC-UHFFFAOYSA-N 140.230 1.534 30 40 ADEB N#Cc1c[nH]c2ccc(N)cc12 26894828 HQJKORKNJCYTNG-UHFFFAOYSA-N 157.176 1.622 30 40 ADEB N#CC[C@@H](C#N)N1CCCCC1 31717257 FPZRTFKQCXYLMG-VIFPVBQESA-N 163.224 1.278 30 40 ADEB O=C[C@@H]1CCCCS1 34195594 ZGWNEOWXEUXNHC-LURJTMIESA-N 130.212 1.471 30 40 ADEB N#Cc1ccc(OC(F)F)c(N)c1 42410755 JBQCKWIKOZPSOD-UHFFFAOYSA-N 184.145 1.742 30 40 ADEB in-vitro Cc1cn(-c2ccc(C#N)cc2)nc1N 54404861 OVUHPMHYDJMIHR-UHFFFAOYSA-N 198.229 1.635 30 40 ADEB O=CCc1ccccc1[N+](=O)[O-] 78675806 PFURPHRKGDQJMN-UHFFFAOYSA-N 165.148 1.336 30 40 ADEB in-vitro COC[C@H](N)c1ccc(C#N)cc1 104662604 OKVAGQAJKRKQLI-JTQLQIEISA-N 176.219 1.204 30 40 ADEB CC(=NN)c1ccccc1 254616269 LEXOZHHIDPMMAC-UHFFFAOYSA-N 134.182 1.369 30 40 ADEB N#C[C@@H](C=O)c1cccs1 334173 IUWNCQBKXMGQLT-LURJTMIESA-N 151.190 1.554 30 40 ADEB C=CCOC[C@@H]1CO[C@@](C)(CC)O1 5337267 ZTSUTPAUKYZUKU-NXEZZACHSA-N 186.251 1.731 30 40 ADEB CCOC(=O)[C@@H]1O[C@]1(C)CC(C)C 5857715 PUIUZWMTQGBAIE-WCBMZHEXSA-N 186.251 1.753 30 40 ADEB Cc1cc(C)cc(C/C(N)=N/O)c1 8301030 KKPTWAZQNLTJNK-UHFFFAOYSA-N 178.235 1.592 30 40 ADEB Cc1ccc([C@H]2CO2)cn1 18855237 JFDYZYNGKZDEOC-MRVPVSSYSA-N 135.166 1.461 30 40 ADEB CC(C)(C#N)N1CCCCC1 19935140 IGSJLBUPRRXRDY-UHFFFAOYSA-N 152.241 1.774 30 40 ADEB in-vitro Cc1ccc(C#CC(=O)O)cc1F 70835601 BYMASYPDBXTETH-UHFFFAOYSA-N 178.162 1.570 30 40 ADEB C#Cc1ccncc1C 72230805 UMXBMEVYOBWMBN-UHFFFAOYSA-N 117.151 1.371 30 40 ADEB NC1=NOC(=O)[C@@H]1C1CCCCC1 100495221 QTCMSTMIYKUHSW-SSDOTTSWSA-N 182.223 1.012 30 40 ADEB CC(C)(C)OC(=O)N(CC#N)C1CC1 108269857 CEMRGVZSEWRAGA-UHFFFAOYSA-N 196.250 1.909 30 40 ADEB CC(C)Oc1cncc(C#N)c1 145225044 SLWWZMKHRYUYCM-UHFFFAOYSA-N 162.192 1.740 30 40 ADEB N#CC12CC(CCC1=O)C2 196744048 MWRLSFGMGWQDRB-UHFFFAOYSA-N 135.166 1.269 30 40 ADEB O=C(O)C(=O)/C=C/c1ccccc1 1684372 YQOUMBVFEWZLME-VOTSOKGWSA-N 176.171 1.354 30 40 ADEB N/C(=N/O)c1ccc2ccccc2c1 14989075 UHJICFSTOCFOND-UHFFFAOYSA-N 186.214 1.934 30 40 ADEB in-vitro CSC(=NS(C)(=O)=O)SC 36378537 BEAVGOPNGFVGBG-UHFFFAOYSA-N 199.322 1.028 30 40 ADEB in-vitro SCCNC1=NCCCC1 40163967 MAHFRWCGLIWCFB-UHFFFAOYSA-N 158.270 1.088 30 40 ADEB Cc1nc(C)c(C#N)c(C)c1C#N 40448727 MNGNULZKYYIOBG-UHFFFAOYSA-N 171.203 1.750 30 40 ADEB CC(=O)c1cc(C#N)c(C(C)=O)cn1 75578318 BXFGMWHDEQFOFX-UHFFFAOYSA-N 188.186 1.358 30 40 ADEB C=CCn1c(C(C)=O)cc(C=O)c1C 78404372 BYIHGGWXVHFOHV-UHFFFAOYSA-N 191.230 1.998 30 40 ADEB Cc1ccc2c(c1)OC/C(=N/O)CO2 136675730 QVZISQPGGGSPGM-DHZHZOJOSA-N 193.202 1.596 30 40 ADEB C=CCc1cc(C#N)ccc1O 1562024 ORYLHBCOOJPTRE-UHFFFAOYSA-N 159.188 1.992 30 40 ADEB c1cc([C@@H]2CO2)ccc1[C@H]1CO1 5842006 GXZQKSKXXFOTDE-AOOOYVTPSA-N 162.188 1.829 30 40 ADEB c1cc([C@H]2CO2)ccn1 19730645 KRROYLIDJBSPDW-SSDOTTSWSA-N 121.139 1.153 30 40 ADEB N#Cc1cnc2c(c1)CCC2 32188557 CBSWJMBIOWVOOC-UHFFFAOYSA-N 144.177 1.442 30 40 ADEB C#Cc1cc(N)ccc1C 36533538 PWLCLSPCHRYXHK-UHFFFAOYSA-N 131.178 1.559 30 40 ADEB in-vitro OCCC#Cc1cc(F)cc(F)c1 37470410 HPYIECBHEKWMHH-UHFFFAOYSA-N 182.169 1.699 30 40 ADEB C=C(Cl)CN1CCC(O)CC1 48343948 JDIRHNGVHOASSG-UHFFFAOYSA-N 175.659 1.196 30 40 ADEB Cc1cncc(C#N)c1C 71255799 JTBWXEKOJIOXBD-UHFFFAOYSA-N 132.166 1.570 30 40 ADEB in-vitro C1C[C@H]2C[C@@]3(CCN2C1)CO3 96515811 UJJWKURFLUZITI-IUCAKERBSA-N 153.225 1.014 30 40 ADEB CCCCOC(=O)[C@@H](C)OCCC#N 1666593 GLZVCXWPPVHMBH-SECBINFHSA-N 199.250 1.648 30 40 ADEB C=CCNC(=O)c1ccccc1N 2552034 RHINWRKJVGGOJR-UHFFFAOYSA-N 176.219 1.185 30 40 ADEB in-vitro Cc1[nH]c(=O)c(C#N)c(C)c1C 18285153 ATHBJRFQFOFPLV-UHFFFAOYSA-N 162.192 1.172 30 40 ADEB O=C(CS)c1ccccc1 34781159 DIYFBIOUBFTQJU-UHFFFAOYSA-N 152.218 1.799 30 40 ADEB COP(=O)(C[C@]1(C)CO1)OC 38518606 GJKVQZPQKCSJDU-LURJTMIESA-N 180.140 1.261 30 40 ADEB N#C[C@H](N)CC1CCC1 72208569 SZIJEYOETPMYEM-SSDOTTSWSA-N 124.187 1.027 30 40 ADEB C=CCNc1ncnc2c1CCCC2 87308163 COJGYAYOYLKLPB-UHFFFAOYSA-N 189.262 1.953 30 40 ADEB CCCC(=O)C=C(O)C(=O)OCC 2088617624 CXRRNHQZBYUSLN-UHFFFAOYSA-N 186.207 1.361 30 40 ADEB COCC(=O)Nc1ccc(C#N)cc1 12769446 JQEGATFWVGWGRP-UHFFFAOYSA-N 190.202 1.143 30 40 ADEB in-vitro C#Cc1cccc(C#C)n1 39048910 VYRLFYTZNXGQIK-UHFFFAOYSA-N 127.146 1.044 30 40 ADEB in-vitro C[C@@H](O)CC#Cc1ccc(F)cc1 95632499 NENFXONJYNPPNW-SECBINFHSA-N 178.206 1.948 30 40 ADEB C/C=N/OC(=O)c1ccccc1 98044658 UAWDHTVMNWGIKU-WTDSWWLTSA-N 163.176 1.849 30 40 ADEB CC(C)C[C@@H]1CO1 4933462 YXIOECOAAMLHPG-ZCFIWIBFSA-N 100.161 1.431 30 40 ADEB C[S@@+]1C[C@H]2[C@@H]3C[C@@H](C[C@@H]3C#N)[C@H]2C1 5119122 NACVJZZDIWWBOD-UDVIBTTOSA-N 194.323 1.660 30 40 ADEB O=CCOC(=O)c1ccccc1 14442392 OQEDEGGYERFFGP-UHFFFAOYSA-N 164.160 1.042 30 40 ADEB N#CC[C@@H]1CCCCO1 36231016 LEIYRDQWDXPNJY-ZETCQYMHSA-N 125.171 1.469 30 40 ADEB in-vitro C/C(=N\O)c1cc2c(cc1N)OCO2 95884032 WSEMYTWGFFNSBF-VZUCSPMQSA-N 194.190 1.196 30 40 ADEB in-vitro CN(C)/C=C\C(=O)C(C)(C)C 100198847 AOJPVISQKIUQMZ-SREVYHEPSA-N 155.241 1.677 30 40 ADEB COc1cc(Cl)c(O)c(C#N)c1 225288006 CJHGETVZUAALBS-UHFFFAOYSA-N 183.594 1.926 30 40 ADEB CCN1Cc2ccccc2C[C@@H]1C=O 242701728 WMTFENIOYRSDQP-GFCCVEGCSA-N 189.258 1.632 30 40 ADEB CCOC(=O)c1cncc(C#N)c1 335194 PQINZTXTQYRDBV-UHFFFAOYSA-N 176.175 1.130 30 40 ADEB C#C[C@H](CCC)OC(C)=O 1678056 HCRMZISIVJPGSJ-MRVPVSSYSA-N 140.182 1.351 30 40 ADEB CC(=O)/C=C/c1ccc([N+](=O)[O-])o1 1688936 AYSGEAZAKMPTSE-NSCUHMNNSA-N 181.147 1.790 30 40 ADEB CCCO[C@@H]1CCC[C@@H]2O[C@@H]21 4537508 IETAPGPPPCOHRQ-HRDYMLBCSA-N 156.225 1.733 30 40 ADEB C#CC1(OC[C@@H]2CO2)CCCCC1 5124995 YAFBKWFCKDWOKE-JTQLQIEISA-N 180.247 1.738 30 40 ADEB Cc1cnn(C[C@@H](C)C#N)c1 12394502 UNAGNNHUDKZLIR-ZETCQYMHSA-N 149.197 1.351 30 40 ADEB NC(=S)N/N=C\C=C/c1ccco1 16893559 JEIBQVLTHFLCPZ-LWDHTMGWSA-N 195.247 1.112 30 40 ADEB C1CCC([C@@H]2CO2)C1 39422772 JFFFDMRLXIJHEF-ZETCQYMHSA-N 112.172 1.575 30 40 ADEB N#Cc1cncc2c1NCCC2 40165652 ALPNRWIFHMODOB-UHFFFAOYSA-N 159.192 1.311 30 40 ADEB in-vitro CCc1cc(C)n(C)c1C#N 78405232 NYOABYBAAPIOLK-UHFFFAOYSA-N 148.209 1.768 30 40 ADEB O=CC1(Cl)CCCC1 84253432 CQFWVSZEFFQGMG-UHFFFAOYSA-N 132.590 1.737 30 40 ADEB C[C@@H](C#N)NC(=O)C1(C#N)CCCC1 89368603 NDGSMMOGZAYNBR-QMMMGPOBSA-N 191.234 1.099 30 40 ADEB Cc1cccc(C(C=O)C=O)c1 100000537 XELVNYQHLUBJGP-UHFFFAOYSA-N 162.188 1.476 30 40 ADEB in-vitro N#CC1(c2cocn2)CC1 259810393 LECHYSWGSKIANL-UHFFFAOYSA-N 134.138 1.230 30 40 ADEB CN(C)C[C@H](C#N)c1ccccc1 3633190 ZTNOFXWFGLEHGI-NSHDSACASA-N 174.247 1.855 30 40 ADEB CCCCOC(=O)[C@H](C)OCCC#N 5552724 GLZVCXWPPVHMBH-VIFPVBQESA-N 199.250 1.648 30 40 ADEB O/N=C/NC(=S)c1ccccc1 11536311 ZTFWJFIAFFXOQV-UHFFFAOYSA-N 180.232 1.369 30 40 ADEB CC(=O)[C@@H]1CC=C(C)C(=O)C1 12416766 HIFCQOWCDQXRJE-MRVPVSSYSA-N 152.193 1.501 30 40 ADEB N#CCOc1cccc(N)c1 19277149 BIHMHFUQWCIATN-UHFFFAOYSA-N 148.165 1.171 30 40 ADEB in-vitro c1cc2c(cc1[C@H]1CO1)OCO2 19730679 VFUBLPWVRYNYHB-SECBINFHSA-N 164.160 1.487 30 40 ADEB in-vitro C=C(C)CN1CCN(CC(=C)C)CC1 22027236 HTQKJWDEZACDEV-UHFFFAOYSA-N 194.322 1.756 30 40 ADEB CC(C)CN1CCC[C@@H](C=O)C1 54217789 ZBAMMPJSMMFPMM-SNVBAGLBSA-N 169.268 1.553 30 40 ADEB C[C@@H]1CC=CC1=O 100357350 OOJIJAGFQCKGCL-RXMQYKEDSA-N 96.129 1.152 30 40 ADEB CC(=O)N1CCCC[C@H]1C/C(C)=N\O 104134276 ADADHCTWSHXGOP-DFYQSJSGSA-N 198.266 1.628 30 40 ADEB C=CCCCC(=O)N(C)C 139659856 NWYUDVFSVIOLAW-UHFFFAOYSA-N 141.214 1.431 30 40 ADEB N#Cc1cccc(N2CC=CCC2)n1 163144577 HOBJFKFKBGWEHC-UHFFFAOYSA-N 185.230 1.720 30 40 ADEB C#Cc1ccc(C(C)=O)cn1 169804191 LPTODWJTDRYXJV-UHFFFAOYSA-N 145.161 1.266 30 40 ADEB C=CCN(CC=C)C(=O)OCC 1668418 LLIYQUNCTVDYMJ-UHFFFAOYSA-N 169.224 1.817 30 40 ADEB C=CC[C@@]1(CO)CCCC[C@H]1O 1702403 OFRDPGRMWYUHMS-ZJUUUORDSA-N 170.252 1.476 30 40 ADEB CCC#C[C@@H](O)CC(C)C 2579249 YBGQRUFRRPFNKW-SECBINFHSA-N 140.226 1.807 30 40 ADEB C=C(CO)c1ccccc1 5192551 BSZGXCFUKRLAAN-UHFFFAOYSA-N 134.178 1.692 30 40 ADEB in-vitro Cc1ccc(C)c(C#N)n1 14982518 CWZCKTXCBOLZIG-UHFFFAOYSA-N 132.166 1.570 30 40 ADEB in-vitro N#C[C@@H](N)c1ccc(F)c(F)c1 22217889 ZGIGPLHROHZCPO-MRVPVSSYSA-N 168.146 1.488 30 40 ADEB in-vitro CC(C)CC[C@@H]1CO1 32182999 XXVUOMFVRJIVLH-SSDOTTSWSA-N 114.188 1.821 30 40 ADEB in-vitro C#Cc1cccc(NC(=O)COC)c1 32905488 DKIHSVNZHRGSGY-UHFFFAOYSA-N 189.214 1.253 30 40 ADEB N#Cc1ccc(OCCO)c(Cl)c1 48484934 OIBRXTGJGPWYKV-UHFFFAOYSA-N 197.621 1.583 30 40 ADEB O=CCCOCC1CC1 59423899 UWQTVLZBPSVBRV-UHFFFAOYSA-N 128.171 1.002 30 40 ADEB CCOC(=O)c1ccc(O)c(C#N)c1 71614554 AGBGPFOWJFCHSC-UHFFFAOYSA-N 191.186 1.441 30 40 ADEB CC(C)[C@H]1C[C@@H](C=O)CCO1 75542709 KFXJMCXUMDOSFK-DTWKUNHWSA-N 156.225 1.637 30 40 ADEB in-vitro N#CCc1nc2c([nH]1)CCCC2 76095394 YHBMWHDTJMBDKE-UHFFFAOYSA-N 161.208 1.355 30 40 ADEB CC(=O)[C@@H](C=O)C(=O)c1ccccc1 87196402 SGYMAPGMHSDLCX-SNVBAGLBSA-N 190.198 1.273 30 40 ADEB CC1=NOC(=O)/C1=C\c1ccc(C)o1 96193626 AGRYZPBYKPOEPL-UITAMQMPSA-N 191.186 1.904 30 40 ADEB N#Cc1ncncc1C(F)(F)F 218731024 GHJAAYUYJOTOTH-UHFFFAOYSA-N 173.097 1.367 30 40 ADEB C[C@H]1C[C@@H](C=O)C[C@@H](C)O1 250914762 WOEHIWKPBUWQMU-JIGDXULJSA-N 142.198 1.389 30 40 ADEB C(=N/n1cccn1)\c1ccncc1 1534067568 BWQJWJMKNKPLTJ-XYOKQWHBSA-N 172.191 1.160 30 40 ADEB CC1(C)NOC(=O)c2ccccc2N1 1016477 DNGYJDTYIZRYML-UHFFFAOYSA-N 192.218 1.510 30 40 ADEB CC[C@H](C)[C@H](C)C=O 1699271 BOHKXQAJUVXBDQ-NKWVEPMBSA-N 114.188 1.868 30 40 ADEB in-vitro CCOC(=O)/C=N/c1ccccc1 4085808 GIWMBICOBYIWDN-DHZHZOJOSA-N 177.203 1.952 30 40 ADEB CN1CCC[C@@H](S)C1 4362906 XSNHICJZIUNEOS-ZCFIWIBFSA-N 131.244 1.010 30 40 ADEB Cc1cc(=O)[nH]c(N/N=C\C(C)C)n1 17352406 TXSXLZCDJHTVGF-YHYXMXQVSA-N 194.238 1.132 30 40 ADEB N#CC1(NC(=O)C2CC2)CCCCC1 40216394 ARTXGKMTTAVHQA-UHFFFAOYSA-N 192.262 1.739 30 40 ADEB in-vitro C=CC[C@H](O)c1ccccn1 42394661 CITJKEXGKDUPEL-VIFPVBQESA-N 149.193 1.691 30 40 ADEB CC(C)c1cc(CC#N)n(C)n1 72209552 NZPPGTSLXCIYRE-UHFFFAOYSA-N 163.224 1.610 30 40 ADEB CC(=O)N1C/C(=N\O)c2ccccc21 72433994 YRIHLUFLWVWVSO-PKNBQFBNSA-N 190.202 1.231 30 40 ADEB N#CC1(c2ccncc2)CCOCC1 85652893 DKZGCZXGMCNGIX-UHFFFAOYSA-N 188.230 1.653 30 40 ADEB CC[C@@H](C=O)[C@H](O)C(C)C 1673579 BAZLGOXNXOSVHC-JGVFFNPUSA-N 144.214 1.228 30 40 ADEB CC/C(C)=N\N=C(\N)SC 5633772 CYFYOLYEROCOQR-YVMONPNESA-N 159.258 1.450 30 40 ADEB N/N=C1/CCc2ccccc21 16978709 ZFFYDQAURJCWPQ-LUAWRHEFSA-N 146.193 1.296 30 40 ADEB CCC[C@](O)(CC)/C(C)=N/O 17107522 YDQKBKXXMMIUJV-KGOFQHAKSA-N 159.229 1.778 30 40 ADEB CCSCC#N 19870197 VWWGZUJJFSTWTN-UHFFFAOYSA-N 101.174 1.263 30 40 ADEB in-vitro CC#CCCCC(=O)CC(C)=O 26896993 XHQCSYPNOKRVML-UHFFFAOYSA-N 166.220 1.728 30 40 ADEB N#C[C@H](NC1CC1)c1ccc(O)cc1 36924895 KHQPEUIPKKSMCW-NSHDSACASA-N 188.230 1.709 30 40 ADEB CC(=N\O)/C(=N\O)c1ccccc1 104037502 OHOFOAMRUFMQPH-PPZOTWNKSA-N 178.191 1.715 30 40 ADEB C=CCC(C=O)(CC=C)C(=O)OCC 218291295 MVEIYAWRYUOGQB-UHFFFAOYSA-N 196.246 1.887 30 40 ADEB COc1cccc(O[C@H](C)[C@H]2CO2)c1 256051063 HOISNUTWCXAIBT-LDYMZIIASA-N 194.230 1.861 30 40 ADEB C=C(C)[C@@H]1CC(=O)[C@]2(C)O[C@@H]2C1 1715027 YGMNGQDLUQECTO-QNSHHTMESA-N 166.220 1.699 30 40 ADEB endogenous,in-man C=C[C@@H](CO)N1CCCCC1 2042247 GKBHUCSRUSMYBR-VIFPVBQESA-N 155.241 1.019 30 40 ADEB C#CC1(NC(C)=O)CCCC1 4344163 LQTYOSZBGXEQEK-UHFFFAOYSA-N 151.209 1.069 30 40 ADEB C1=C[C@@H]2C[C@H]1C[C@@H]2[C@@H]1CO1 4743326 OPRBIXRROSYFNV-KZVJFYERSA-N 136.194 1.597 30 40 ADEB Cn1cccc1C#CC(C)(C)O 5383535 VDUSDLIMPOSOAB-UHFFFAOYSA-N 163.220 1.148 30 40 ADEB COc1cc(O)cc(C#N)c1 13481509 QBXVEVNURVZFTM-UHFFFAOYSA-N 149.149 1.272 30 40 ADEB in-vitro C[C@](N)(C#N)c1ccc(F)cc1 22170307 OZNZBXVVWRAIRB-VIFPVBQESA-N 164.183 1.523 30 40 ADEB CCCC/N=C(\N)NCCC 26667997 VDQPWRPSSGDRGG-UHFFFAOYSA-N 157.261 1.101 30 40 ADEB CC1(C)CC(=O)C=C(/C=C/N)C1 33682413 ZFJHBKZKBHBWTO-ONEGZZNKSA-N 165.236 1.774 30 40 ADEB N#C[C@@]1(N)CCc2ccccc2C1 37460379 QKYRSUCHUDXQME-LLVKDONJSA-N 172.231 1.396 30 40 ADEB in-vitro Cc1cc(C)c(C#N)c(N(C)C)n1 40508884 YIDHWIHHQHGZLY-UHFFFAOYSA-N 175.235 1.636 30 40 ADEB Cc1ccccc1C(=O)NC[C@H]1CO1 95096861 GTXTZFJMOSEQGC-VIFPVBQESA-N 191.230 1.124 30 40 ADEB N#Cc1cncc(Cl)c1N 95929790 IETAIDPTMBIJIK-UHFFFAOYSA-N 153.572 1.189 30 40 ADEB CC(=O)/C(=N/O)c1ccccc1 100102472 YQHWURFNAULYNW-KTKRTIGZSA-N 163.176 1.454 30 40 ADEB N#Cc1c(C2CC2)cc[nH]c1=O 212088427 GYONLDVVRFQJNG-UHFFFAOYSA-N 160.176 1.124 30 40 ADEB CCCCn1cnc(C#N)c1 217745408 NXXRFPMJVQKMNK-UHFFFAOYSA-N 149.197 1.555 30 40 ADEB C1=CC[C@@]2(CC[C@H]3O[C@H]32)COC1 1547139821 OBWLQGTWZQAKNG-OPRDCNLKSA-N 166.220 1.511 30 40 ADEB C#CCn1c(=O)cc(C)c2ccccc21 1394027 RVJVZPNNCOYQLZ-UHFFFAOYSA-N 197.237 1.943 30 40 ADEB C=CCOC(=O)[C@@H](CC=C)C(C)=O 1600442 HSOONMNVUKOHJZ-VIFPVBQESA-N 182.219 1.497 30 40 ADEB C=C[C@](C)(O)CCc1ccccn1 1675440 FNZVVTPGMKRQQY-NSHDSACASA-N 177.247 1.951 30 40 ADEB C=CCOC(=O)/C(C)=C\C 1850806 ODOZNBUSHKFCSH-ALCCZGGFSA-N 140.182 1.682 30 40 ADEB endogenous,in-man C[C@@H]1C2=C(CCCC2)NC(=O)[C@@H]1C#N 5359199 AEKUUTDINNZULU-VXNVDRBHSA-N 190.246 1.720 30 40 ADEB Cc1ccc([C@@H]2CO2)cn1 18855235 JFDYZYNGKZDEOC-QMMMGPOBSA-N 135.166 1.461 30 40 ADEB O/N=C\c1ccc(F)cc1F 100240009 SVCQIVUYSQKNAZ-WMZJFQQLSA-N 157.119 1.773 30 40 ADEB C=CCCC(C)(C(=O)O)C(=O)O 142288687 WQWYHBWDHFVSKN-UHFFFAOYSA-N 172.180 1.128 30 40 ADEB C#Cc1ccc(N2CCCCC2)nn1 217471220 OSRKOPYIJIWHNZ-UHFFFAOYSA-N 187.246 1.448 30 40 ADEB Cc1nccc2nc(O)c(C#N)cc12 132526 AYUPZBQOTRFJQK-UHFFFAOYSA-N 185.186 1.516 30 40 ADEB COc1ccc(C(=O)O)c(CC#N)c1 1644725 HTOTWPPNROWEBP-UHFFFAOYSA-N 191.186 1.459 30 40 ADEB CC[C@@H](C)[C@H](C)C=O 1699270 BOHKXQAJUVXBDQ-RNFRBKRXSA-N 114.188 1.868 30 40 ADEB in-vitro CC#CC#CN(CC)CC 5452741 RNYQWCALNNTTAV-UHFFFAOYSA-N 135.210 1.312 30 40 ADEB N#Cc1cccc(Cn2cncn2)c1 12370301 ZYQNZNVPCHZDLT-UHFFFAOYSA-N 184.202 1.198 30 40 ADEB N#Cc1ccccc1OCCC(=O)O 19385425 GEPCGEWQELOJMC-UHFFFAOYSA-N 191.186 1.412 30 40 ADEB CCNC(=S)N/N=C/c1ccoc1 33828479 FUFFWPNNJGYCEK-BJMVGYQFSA-N 197.263 1.098 30 40 ADEB C#CCn1c(C)ccc1C 36333683 AJIBIWLTIDNRGY-UHFFFAOYSA-N 133.194 1.738 30 40 ADEB in-vitro C#CC[C@H](CC)C(=O)OC 75421388 CCQFREPVZHZBCU-ZETCQYMHSA-N 140.182 1.209 30 40 ADEB in-vitro N#Cc1c(F)ccc(C=O)c1F 75926984 RCAHEIDQEALMTO-UHFFFAOYSA-N 167.114 1.649 30 40 ADEB N#Cc1c[nH]c(=O)c2ccsc12 77011533 ZZPNWIRCTPUMKN-UHFFFAOYSA-N 176.200 1.461 30 40 ADEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1n1cccn1 100966075 XUMSGFVAFHBHOS-SUBGTKMZSA-N 191.234 1.684 30 40 ADEB Cc1ccccc1C(=O)CC=O 101839208 UUTWGLQOLYWOAX-UHFFFAOYSA-N 162.188 1.767 30 40 ADEB C1=C[C@@H]2O[C@@H]2/C=C/C=C/1 104340292 ARPXTOVKVYWOBH-MGWDGXNWSA-N 120.151 1.436 30 40 ADEB N#CCC12CCN(CC1)CC2 114169958 XMLKGNPVGONNIJ-UHFFFAOYSA-N 150.225 1.386 30 40 ADEB CN1CCSC(C)(C)/C1=N\O 217723058 KJXFDGGSGPLNHM-SOFGYWHQSA-N 174.269 1.231 30 40 ADEB CCS(=O)(=O)[C@H]1CC[C@H](C#N)C1 217945844 CXBNLEDBWYZDCA-YUMQZZPRSA-N 187.264 1.113 30 40 ADEB CCSc1nc(C)c(C#N)c(N)n1 225890766 APXQRHYRXRFITK-UHFFFAOYSA-N 194.263 1.351 30 40 ADEB C=CCN(CC=C)C(C)=O 1679588 BGQJNGISTPIALH-UHFFFAOYSA-N 139.198 1.207 30 40 ADEB in-vitro N#CCc1nncn1-c1ccccc1 3111477 RRPFZMYBUYBHOY-UHFFFAOYSA-N 184.202 1.333 30 40 ADEB in-vitro CCN(C=C(C(C)=O)C(C)=O)CC 4267342 UVOOFZDMYIXLNV-UHFFFAOYSA-N 183.251 1.390 30 40 ADEB C/N=C1/SC[C@](C)(/C=N/O)S1 13739228 AWQLUGJVIRKDEB-BNYGMJFQSA-N 190.293 1.671 30 40 ADEB N#Cc1ccc(O)cc1[N+](=O)[O-] 83138188 LQRAMXMRWNDIMB-UHFFFAOYSA-N 164.120 1.172 30 40 ADEB CC[C@H](C)NC(=O)C1(C#N)CC1 87671542 OFQDAKHPOSUWBC-ZETCQYMHSA-N 166.224 1.205 30 40 ADEB c1ccc2c(c1)C[C@@H]1O[C@@H]21 100048036 UKGCFMYYDATGNN-IUCAKERBSA-N 132.162 1.683 30 40 ADEB in-vitro CC1(C)[C@H]2CC[C@@]1(C)/C(=N\O)[C@@H]2N 100640942 OGTKYQNLHJRKMD-GNPCBPNTSA-N 182.267 1.600 30 40 ADEB Cc1ccc(/C=N/n2cnnc2)s1 28584 IABVMUQULUPMPA-NYYWCZLTSA-N 192.247 1.530 30 40 ADEB O/N=C\c1ccc2c(c1)OCCO2 11954272 MQTBKHWWMQAHAF-POHAHGRESA-N 179.175 1.266 30 40 ADEB C[C@H](O)CC#Cc1ccc(F)cc1 95632498 NENFXONJYNPPNW-VIFPVBQESA-N 178.206 1.948 30 40 ADEB C/C=C\C(C)=O 100075996 LABTWGUMFABVFG-ARJAWSKDSA-N 84.118 1.152 30 40 ADEB in-vitro CCCCCC/C=N\NC(N)=S 104032936 IYQJJMCEAOEWJO-YFHOEESVSA-N 187.312 1.776 30 40 ADEB COc1ccc(O[C@@H](C)[C@@H]2CO2)cc1 197192424 QCHOXYJUYGIHGA-KWQFWETISA-N 194.230 1.861 30 40 ADEB CCN1CC=CC[C@H]1C#N 257198123 UBKUNQJMBZADIQ-QMMMGPOBSA-N 136.198 1.160 30 40 ADEB C[C@H](C#N)C(=O)N[C@@H]1CSC1(C)C 306421477 ZOGZXBVWXXTFLU-RNFRBKRXSA-N 198.291 1.156 30 40 ADEB C=CCCC(C)(C)[C@H]1NC(=O)NC1=O 1857777999 CIVAMPSIVUGASB-ZETCQYMHSA-N 196.250 1.187 30 40 ADEB C=C(C)C(=O)NCCCC 2564070 VQGWOOIHSXNRPW-UHFFFAOYSA-N 141.214 1.479 30 40 ADEB C[C@@H]1N/C(=N\C#N)Nc2ccccc21 16609773 PTXBYNGQQPVUBZ-ZETCQYMHSA-N 186.218 1.600 30 40 ADEB CC(=O)[C@@H](C#N)c1cccs1 22126414 GUWIAASMRJRPAM-SSDOTTSWSA-N 165.217 1.944 30 40 ADEB CC(=O)/C=C\c1ccc([N+](=O)[O-])o1 31623089 AYSGEAZAKMPTSE-IHWYPQMZSA-N 181.147 1.790 30 40 ADEB CN[C@@H](C#N)Cc1ccccc1 31924563 SCGSDDIYHNJCSY-SNVBAGLBSA-N 160.220 1.341 30 40 ADEB SCc1ccon1 34616695 GUJJKIYTFAFPSZ-UHFFFAOYSA-N 115.157 1.104 30 40 ADEB C#CCn1cc(Br)cn1 38074765 VKVGABDMBUBOFQ-UHFFFAOYSA-N 185.024 1.279 30 40 ADEB in-vitro c1ccc2c(c1)C[C@H]([C@H]1CO1)O2 59388372 GACITKPNZOMBAP-NXEZZACHSA-N 162.188 1.389 30 40 ADEB C#CC1CCC1 88240557 GAXSIWLVORHPTJ-UHFFFAOYSA-N 80.130 1.420 30 40 ADEB CC(C)(C)CC(=O)N1CC(C#N)C1 575607393 NRWCNUGZJJUNMY-UHFFFAOYSA-N 180.251 1.405 30 40 ADEB C[C@H]1CC(=O)C(F)=C(O)C1 953002425 YLZPGSPRPYKKPZ-SCSAIBSYSA-N 144.145 1.725 30 40 ADEB C=CCSc1ncc(C#N)c(N)n1 2118261 YLCLSIFPMZBASX-UHFFFAOYSA-N 192.247 1.209 30 40 ADEB CN(C)/C=N/c1ccc([N+](=O)[O-])cc1 18024759 VBLAVCCSDMDOCP-JXMROGBWSA-N 193.206 1.816 30 40 ADEB CCC(CC)CNCCC#N 20199464 JUMZVQOZMJFHKA-UHFFFAOYSA-N 154.257 1.926 30 40 ADEB in-vitro C=C[C@](C)(O)CC/C=C(\C)C(=O)O 39116923 SSKWMOQUUQAJGV-PCGIRMHASA-N 184.235 1.735 30 40 ADEB biogenic N#C[C@H]1c2ccccc2C(=O)N1C1CC1 71677920 AZUGLOUBPGPYSS-NSHDSACASA-N 198.225 1.869 30 40 ADEB O/N=C/c1c(O)ccc2ncccc12 85385421 SJTCWAIKESGQDX-WUXMJOGZSA-N 188.186 1.749 30 40 ADEB N#Cc1c(N)ccnc1Cl 96304544 MZJLCNQOZCCEDD-UHFFFAOYSA-N 153.572 1.189 30 40 ADEB CCS(=O)(=O)C1(C#N)CC2(CC2)C1 96526997 NHZYYJSENIUCKW-UHFFFAOYSA-N 199.275 1.257 30 40 ADEB O=[N+]([O-])c1cccc(C=NO)c1O 254295244 MTLXRYAXTYRUHQ-UHFFFAOYSA-N 182.135 1.109 30 40 ADEB Cn1cc(CC#N)c(C(F)F)n1 1536142526 OVDOAGKZCQGGAO-UHFFFAOYSA-N 171.150 1.424 30 40 ADEB C[C@]12CCC(=O)C=C1CCC[C@H]2O 1570009 KLAHBFOZHSNBDV-MNOVXSKESA-N 180.247 1.827 30 40 ADEB CCCCCCCNc1nnn[nH]1 1577942 VHXONGYTQILYGR-UHFFFAOYSA-N 183.259 1.582 30 40 ADEB CCOC(=O)[C@@](F)(C#N)CC 1736174 FLWFTTAUWFVVAU-ZETCQYMHSA-N 159.160 1.191 30 40 ADEB CC(C)(C)[C@]1(O)OC1(C)C 2045228 LEYKGBCKWLQFBO-QMMMGPOBSA-N 144.214 1.530 30 40 ADEB CC(C)(O)C#Cc1cccnc1 3101842 CZSZFVFDKRMCLP-UHFFFAOYSA-N 161.204 1.204 30 40 ADEB C=C[C@@](C)(O)CC/C=C(\C)CO 13541565 NSMIMJYEKVSYMT-OLKPEBQYSA-N 170.252 1.642 30 40 ADEB biogenic,in-vitro O=C1CSc2ccccc2N1O 16524875 DPPUGUKGSWBKRP-UHFFFAOYSA-N 181.216 1.515 30 40 ADEB Cc1ccc(OC/C(N)=N/O)cc1 19432908 ZXIJLMZJXUVSJX-UHFFFAOYSA-N 180.207 1.120 30 40 ADEB C=C[C@H](N)C(C)C 38250863 QOKTTWTYXHGNCZ-LURJTMIESA-N 99.177 1.156 30 40 ADEB C#C[C@H](N)Cc1ccccc1 39250338 NWWUPXXMVARFJI-JTQLQIEISA-N 145.205 1.190 30 40 ADEB Fc1ccc(COC[C@H]2CO2)cc1 59675774 JJTDLDNTLQXTPK-JTQLQIEISA-N 182.194 1.741 30 40 ADEB CCCn1ncc(C#CC(=O)O)c1C 72339645 DQVXVQZKQBEPIW-UHFFFAOYSA-N 192.218 1.038 30 40 ADEB Cc1cc(F)cc(C#CCCO)c1 86690566 VRRNIOOIFTVNBL-UHFFFAOYSA-N 178.206 1.868 30 40 ADEB CC(=O)/C=C(/O)C(F)(F)F 100027513 HZWABPCDJWBJSC-DUXPYHPUSA-N 154.087 1.580 30 40 ADEB in-vitro CCc1c(N)cc(C#N)n1C 225850737 FLQNTBHXICMOIN-UHFFFAOYSA-N 149.197 1.041 30 40 ADEB CCC[C@H](C#N)C(=O)OCC 2042086 MLVRCZPSHCVRHN-SSDOTTSWSA-N 155.197 1.489 30 40 ADEB in-vitro CCc1[nH]c(NC(C)=O)c(C#N)c1C 3073639 AACXHYKFVPQLDG-UHFFFAOYSA-N 191.234 1.716 30 40 ADEB Cc1cc(C#N)cnc1N1CCCC1 72221128 NMBOTKFXEVOVOX-UHFFFAOYSA-N 187.246 1.862 30 40 ADEB C=CC12C3[C@@H]4[C@H]5C[C@H]([C@@H]34)[C@@H]1[C@@H]52 104283366 AECNVNHSMYWLCL-LSHOHLOESA-N 144.217 1.930 30 40 ADEB N#Cc1cnn(C(F)(F)F)c1 217571610 JWXTXLFFQHTTQA-UHFFFAOYSA-N 161.086 1.231 30 40 ADEB CC#CCOc1ccc2nccn2n1 585652017 UONLXKICTXMJNM-UHFFFAOYSA-N 187.202 1.131 30 40 ADEB C(=C/c1ccco1)\C=N\n1cnnc1 2702547 KXTUPSKHVKCXSB-MPQOSVQESA-N 188.190 1.418 30 40 ADEB O=C1Oc2ccccc2[C@H]2O[C@@H]12 6117479 YGDJSRSAEUNWRE-HTQZYQBOSA-N 162.144 1.046 30 40 ADEB CC/C=C\CCOCC=O 31361802 WNAJHTHKGZCCGS-ARJAWSKDSA-N 142.198 1.558 30 40 ADEB N#CCCNCC(F)(F)F 34936540 GCKLCVKCWUMFFB-UHFFFAOYSA-N 152.119 1.052 30 40 ADEB in-vitro N#CCc1ccc(F)cc1C#N 37594133 XQBWYQLJKYOIER-UHFFFAOYSA-N 160.151 1.763 30 40 ADEB COC(=O)C12CCC(C=O)(CC1)CC2 95628392 KNSYWHCOJRHWRP-UHFFFAOYSA-N 196.246 1.699 30 40 ADEB in-vitro CC#CCCNC(=O)NC(C)C 95942740 UKNLKBMGNXRXMD-UHFFFAOYSA-N 168.240 1.107 30 40 ADEB Cc1cc2c(nn1)CCC/C2=N\O 100151243 RQJCYFSGBHQJEV-FMIVXFBMSA-N 177.207 1.300 30 40 ADEB O=C1C=C(O)/C(=N/O)c2ccccc21 104119964 RRFAVKCKYFRQRH-ZHACJKMWSA-N 189.170 1.503 30 40 ADEB F[C@H]1O[C@@H]1C(F)(F)F 217855846 ULFHADFFJVZYKF-LWMBPPNESA-N 130.040 1.243 30 40 ADEB N#C[C@H]1CNC[C@@H]1c1cccs1 259747896 STMKXATTZSMSRH-YUMQZZPRSA-N 178.260 1.575 30 40 ADEB O=C[C@H]1CCO[C@H](C(F)(F)F)C1 306286964 XZGSERIWXMUUKF-WDSKDSINSA-N 182.141 1.543 30 40 ADEB CS[C@H](C)/C(C)=N/O 163535 WDQAHRJGGIAFLZ-YWSOBTQUSA-N 133.216 1.588 30 40 ADEB COc1ccc([C@@H](O)CC#N)cc1 1723208 HQMWYPRJRGJPJV-JTQLQIEISA-N 177.203 1.642 30 40 ADEB CCCCC#CC(=O)OCC 1732418 GDCQMGYMFGPMCX-UHFFFAOYSA-N 154.209 1.743 30 40 ADEB C=C(Cl)CCCC(=O)O 2579539 VNYQMXKLFUIDMR-UHFFFAOYSA-N 148.589 1.994 30 40 ADEB N#Cc1ccc2[nH]c(C=O)cc2c1 35854932 JKTIDDAYCYZLHY-UHFFFAOYSA-N 170.171 1.852 30 40 ADEB C[C@H](/N=C/c1ccccc1)[C@@H](C)O 82169989 PUOVPJPGCIKJID-FXMSVLPXSA-N 177.247 1.875 30 40 ADEB Cc1ccc([N+](=O)[O-])c(CC#N)c1 83119781 HTFMPKGLRJBOEF-UHFFFAOYSA-N 176.175 1.969 30 40 ADEB CC(=O)[C@@H](O)[C@H]1[C@H](CC#N)C1(C)C 100982665 LQAIHLLZVVNIMP-DJLDLDEBSA-N 181.235 1.122 30 40 ADEB C=C(Cl)C(C)(C)C(=O)OC 2506554 KWTCNDPOBGLZFF-UHFFFAOYSA-N 162.616 1.938 30 40 ADEB in-vitro C[C@H]1O[C@]1(C)/C=C\[C@H]1OC1(C)C 4578996 AJXYQJKBNYBUFD-HYKVNZFTSA-N 168.236 1.897 30 40 ADEB Cc1cc2c(C=O)n[nH]c2c(C#N)c1C 8657515 CSGNFEGYYYRZJU-UHFFFAOYSA-N 199.213 1.864 30 40 ADEB C=CCN1C[C@@H](C)/C(=N/O)C[C@@H]1C 13688003 VTPHNNZBUNFVAD-KKKOKTMOSA-N 182.267 1.733 30 40 ADEB CN(C)C[C@H]1CCC/C1=N\O 18008725 FVVHFWFLBFJLPR-BDGYDECCSA-N 156.229 1.178 30 40 ADEB C=CCNC(=O)c1ccc(F)cc1F 28210698 QYLGPHXOBONNTG-UHFFFAOYSA-N 197.184 1.881 30 40 ADEB N#Cc1cnccc1S 84305293 WIYHACNEAYWGCM-UHFFFAOYSA-N 136.179 1.242 30 40 ADEB N#Cc1cc(F)c([N+](=O)[O-])cc1F 95829180 HKKHVLVXHJDVQE-UHFFFAOYSA-N 184.101 1.745 30 40 ADEB in-vitro COS(=O)(=O)Cc1ccccc1 1595113 MNRGFUBMMILKAL-UHFFFAOYSA-N 186.232 1.163 30 40 ADEB CO[C@@H](C#N)c1ccccc1 2030713 HYXJXCNHNYUWAZ-VIFPVBQESA-N 147.177 1.898 30 40 ADEB C#CC12CCN(CC1)CC2 5112329 YNWQRSDBDBXZIQ-UHFFFAOYSA-N 135.210 1.106 30 40 ADEB C[C@@H]1CC(=O)C2=C(C1)NC(=O)CC2 6480955 PYXQOLMZNZRBHJ-LURJTMIESA-N 179.219 1.150 30 40 ADEB C#CCOc1cccc(O)c1C 36896646 QKCXMIZCFMQBAK-UHFFFAOYSA-N 162.188 1.713 30 40 ADEB C=CCCCO[C@@H]1CCNC1 42775946 LKWLEVNBJKQVAC-SECBINFHSA-N 155.241 1.331 30 40 ADEB C=CCN(CC=C)C[C@@H]1CCNC1 42783405 VKIYPCUQQASGJO-LLVKDONJSA-N 180.295 1.270 30 40 ADEB C=CCNC(=O)NC(C)(C)C1CC1 72312626 UAMUPXNBLPTTKH-UHFFFAOYSA-N 182.267 1.660 30 40 ADEB C[Si](C)(C)CS 195755320 IIYTXTQVIDHSSL-UHFFFAOYSA-N 120.293 1.794 30 40 ADEB N#Cc1cccc(/C=N/O)c1 2529970 VHRNUNWWXGAFNC-UXBLZVDNSA-N 146.149 1.366 30 40 ADEB CC(=O)C1=C(C)N(C)C(=O)C[C@@H]1C 4267739 LTPMXGKBKQMUII-LURJTMIESA-N 181.235 1.348 30 40 ADEB C=CCN1C[C@@H](C)/C(=N\O)C[C@@H]1C 4480447 VTPHNNZBUNFVAD-DUXYUNCLSA-N 182.267 1.733 30 40 ADEB C=C(C)CC(=O)O 5853538 IGRURXZWJCSNKU-UHFFFAOYSA-N 100.117 1.037 30 40 ADEB in-man NC(=S)N/N=C/C=C\c1ccco1 16893561 JEIBQVLTHFLCPZ-ZUXCASFJSA-N 195.247 1.112 30 40 ADEB Fc1ccc(OC[C@@H]2CO2)cc1F 34115833 IPISVAVLYKMJFL-SSDOTTSWSA-N 186.157 1.742 30 40 ADEB N#Cc1c(N)nc2c(c1C#N)CCCC2 36559018 WLTYMCGUFULVEJ-UHFFFAOYSA-N 198.229 1.286 30 40 ADEB Cc1cc(C#N)cc(C=O)n1 39050367 TXFHHWLQOSHUPZ-UHFFFAOYSA-N 146.149 1.074 30 40 ADEB COC(=O)[C@]1(c2ccccc2)CO1 39251416 CWQYVTPJYUNQRM-SNVBAGLBSA-N 178.187 1.085 30 40 ADEB N#Cc1ccc(NN)c(F)c1F 40448992 WFWZNVNPDQLDIT-UHFFFAOYSA-N 169.134 1.122 30 40 ADEB C=C(C)CF 79277634 JSUAVFIULBAVFU-UHFFFAOYSA-N 74.098 1.532 30 40 ADEB C=CC[C@@H](O)C(=O)OCCCCC 87492879 JPNCLVHJEKDQNK-SECBINFHSA-N 186.251 1.657 30 40 ADEB COc1ccc(C(=O)/C(C)=N/O)cc1 100338199 HSDNQULSFCKMAZ-YRNVUSSQSA-N 193.202 1.728 30 40 ADEB N#C[C@H]1C[C@H]2CC[C@H]1O2 100631553 SOCKWJNQKNADLU-FSDSQADBSA-N 123.155 1.077 30 40 ADEB in-vitro CC1(C)[C@@H]2CC[C@]1(C#N)C(=O)C2 101022647 IQYBWXLEWKDOOH-XCBNKYQSSA-N 163.220 1.905 30 40 ADEB CCC1C(C#N)(C#N)C1(C#N)C#N 1627178 IHMVHEVGDWLAFF-UHFFFAOYSA-N 170.175 1.093 30 40 ADEB N#Cc1cccc2[nH]nc(C(=O)O)c12 14986018 XTNCDNOZENBPPA-UHFFFAOYSA-N 187.158 1.133 30 40 ADEB in-vitro C/C=N\C(C)(C)C 17042462 RPVBCVQKDPOMII-ALCCZGGFSA-N 99.177 1.876 30 40 ADEB O=CCCOc1cccc([N+](=O)[O-])c1 19776802 PEOKTIHIDKLHOZ-UHFFFAOYSA-N 195.174 1.563 30 40 ADEB C=CCNc1ncc(C(=O)OC)s1 74942023 RNLNDNBQFPGWHA-UHFFFAOYSA-N 198.247 1.528 30 40 ADEB in-vitro N#Cc1cc(Cl)co1 85392533 AYLZNXIBTCHBQN-UHFFFAOYSA-N 127.530 1.805 30 40 ADEB CN(C)/C=N\c1ccc2nonc2c1 96834718 BJGYYUDLLLYSCJ-POHAHGRESA-N 190.206 1.444 30 40 ADEB N#CC1(c2cscn2)CC1 260564487 UHQMGGFWQQLSFS-UHFFFAOYSA-N 150.206 1.698 30 40 ADEB Cn1ncc(C#N)c1-n1cccc1 150148 YAUNTXNTCDUUSJ-UHFFFAOYSA-N 172.191 1.082 30 40 ADEB C=CCC1(O)C[C@@H]2CC[C@H](C1)N2C 1422773 GGFSOCCIXCDGTH-ZACCUICWSA-N 181.279 1.550 30 40 ADEB CC[C@H](C)/N=C(\N)C(=N)N[C@H](C)CC 1716312 HTAGTHUHMRCTEY-OCAPTIKFSA-N 198.314 1.507 30 40 ADEB N#Cc1ccc(-c2ccco2)[nH]c1=O 14982528 PQKKNEIVRPZRNA-UHFFFAOYSA-N 186.170 1.507 30 40 ADEB in-vitro CC1(C)[C@@H]2C/C(=N/O)C(=O)[C@H]1C2 16920700 OIKZDVAJIRWRTP-MZWUOHRUSA-N 167.208 1.452 30 40 ADEB N#C[C@@H](c1ccco1)N1CCOCC1 19902634 SGKWTAZWCXAPIQ-VIFPVBQESA-N 192.218 1.176 30 40 ADEB N#CCCc1cccc(C(=O)O)c1 21983234 IDVULTCAKXMTQY-UHFFFAOYSA-N 175.187 1.841 30 40 ADEB COc1ccc(COCC=O)cc1 38392069 RXPADMCZLGKHAS-UHFFFAOYSA-N 180.203 1.411 30 40 ADEB C#C[C@H](N)c1cccc(C)c1 39147453 CDZSGZOVUABWAO-JTQLQIEISA-N 145.205 1.628 30 40 ADEB Cn1ncc2cc(C#N)c(Cl)nc21 40543750 SREUZGULGNDDSP-UHFFFAOYSA-N 192.609 1.493 30 40 ADEB C=CCNC(=O)c1c(F)cccc1F 58312360 IMSZNKQSSVWMLV-UHFFFAOYSA-N 197.184 1.881 30 40 ADEB N#Cc1cc(-n2ccnc2)ccn1 61815229 FCYQUHPNDXGFDU-UHFFFAOYSA-N 170.175 1.139 30 40 ADEB C[C@@H]1C[C@@]1(C)C=O 78019144 OHFSZUCYHXAZPX-RITPCOANSA-N 98.145 1.231 30 40 ADEB CC1(C#N)CCC1 83119879 MTOOTCYFFLHCRY-UHFFFAOYSA-N 95.145 1.700 30 40 ADEB N#Cc1ccc(C(F)(F)C(=O)O)cc1 104488629 YNJRLINCQPOYJK-UHFFFAOYSA-N 197.140 1.735 30 40 ADEB in-vitro CC#CC#C/C=C1/C=CC(=O)O1 1668156 YOTOGBLIOFSWLS-TWGQIWQCSA-N 158.156 1.010 30 40 ADEB C[C@H](C=O)CC(C)(C)[N+](=O)[O-] 2045061 AUVKCLMOOFYZRJ-LURJTMIESA-N 159.185 1.267 30 40 ADEB N#C[C@@H]1CC1(Cl)Cl 2145212 IJLYMTQCOCSZAM-VKHMYHEASA-N 135.981 1.704 30 40 ADEB C#Cc1cc(F)cc(F)c1N 21987735 KGGKVJFSHSMYRB-UHFFFAOYSA-N 153.131 1.528 30 40 ADEB C=CCNc1ncccc1C(=O)OC 39083779 GHNRHBZUGAHBQK-UHFFFAOYSA-N 192.218 1.466 30 40 ADEB in-vitro N#Cc1cc(Cl)sc1N 39135541 OELJRDFUIPOFGI-UHFFFAOYSA-N 158.613 1.855 30 40 ADEB COc1c(C)cc([N+](=O)[O-])cc1C#N 40546289 TUBUQLWTVBGSNG-UHFFFAOYSA-N 192.174 1.784 30 40 ADEB N#CCc1ccn(CC(F)(F)F)n1 72209445 MTQIZXLFJHNUHB-UHFFFAOYSA-N 189.140 1.511 30 40 ADEB N#Cc1c(CN)ccnc1Cl 95097562 UXFZCWRTWICBNK-UHFFFAOYSA-N 167.599 1.065 30 40 ADEB C=CC[C@H]1CC=C[C@@H](C)N1 5721888 PSNCFOFVFFJWLI-BDAKNGLRSA-N 137.226 1.869 30 40 ADEB Cc1cc(C#N)c2cc[nH]c2n1 16678092 LJSPMLBMBSJULN-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB in-vitro C/C=C(\C)C(=O)CCNC(C)C 19535033 TYKVPNXENCSEOP-WEVVVXLNSA-N 169.268 1.910 30 40 ADEB c1ccc(CN2CC[C@@H]3O[C@@H]3C2)cc1 33944858 JFKIYXNTBUQZJM-NWDGAFQWSA-N 189.258 1.660 30 40 ADEB CS(=O)(=O)c1c(F)cccc1C#N 75927383 BWRFCHWRGSTXDA-UHFFFAOYSA-N 199.206 1.101 30 40 ADEB C=CCC[C@H](O)C1CC1 82164470 INKZPISVSVOIQP-QMMMGPOBSA-N 126.199 1.724 30 40 ADEB in-vitro CN1C[C@@H](C=O)Cc2ccccc21 96510390 CQINHYGLDSYDHS-VIFPVBQESA-N 175.231 1.494 30 40 ADEB CC1(C)[C@H]2CC[C@@]1(C(=O)O)/C(=N/O)C2 100746521 RUXKABJRHSLBTR-FNFMJXOTSA-N 197.234 1.728 30 40 ADEB Cc1cc(C#N)ccc1[N+](=O)[O-] 153326 IHVNKSXTJZNBQA-UHFFFAOYSA-N 162.148 1.775 30 40 ADEB C=CCNc1cc(Cl)nc(N)n1 1669587 JKDZFWAOCTVIRR-UHFFFAOYSA-N 184.630 1.310 30 40 ADEB N#C[C@H](N)c1cccs1 19984869 NNJQHPAPVHHYEJ-YFKPBYRVSA-N 138.195 1.271 30 40 ADEB in-vitro CC1=CCN(C)[C@@H](C#N)C1 31960351 YOBFWTYKQOQKQS-MRVPVSSYSA-N 136.198 1.160 30 40 ADEB C=C1CCC(C(=O)O)CC1 34375511 DENSHBNKGSMOIU-UHFFFAOYSA-N 140.182 1.817 30 40 ADEB COCCCCC#N 39234038 VPPYODAEJXNXEH-UHFFFAOYSA-N 113.160 1.327 30 40 ADEB in-vitro N#CCc1nccn1-c1ccccc1 59955450 UDDXKYZWNMBXEB-UHFFFAOYSA-N 183.214 1.938 30 40 ADEB CCCc1nn(CC)c(N)c1C#N 87503575 HJEZYXTVUVWFPP-UHFFFAOYSA-N 178.239 1.309 30 40 ADEB Cc1nn(C)cc1/C(=N/O)C(F)F 101523746 DIIWCRIQJXTOEN-WDZFZDKYSA-N 189.165 1.172 30 40 ADEB O/N=C1\C[C@H]2C=CC=C[C@H]3[C@@H]1[C@H]23 104278439 UJVAVIPXGGHSMT-ZXYOIVSBSA-N 161.204 1.825 30 40 ADEB C=C1CC[C@]2(C(C)=O)CO[C@@]1(C)O2 1618333 UBHGCQCEMZTODD-VHSXEESVSA-N 182.219 1.427 30 40 ADEB CCn1ncc(/C(C)=N/O)c1C 4291336 YZFRGZKVYQWTDW-UXBLZVDNSA-N 167.212 1.410 30 40 ADEB C=CCN(C(C)=O)C(C)C 5442026 WWRGSYIINZQXLQ-UHFFFAOYSA-N 141.214 1.429 30 40 ADEB COc1ccc(/C=N/OC#N)cc1 5661404 PQKQYAXTOCEPPN-IZZDOVSWSA-N 176.175 1.527 30 40 ADEB CC[C@]1(C)CO1 5924012 QZXUQPKFNQQQAJ-RXMQYKEDSA-N 86.134 1.185 30 40 ADEB Cc1ccccc1SC/C(N)=N/O 37665790 OKKLCKGQAJFDFO-UHFFFAOYSA-N 196.275 1.834 30 40 ADEB CC(C)COCC1(C#N)CC1 85390242 YCBVCXQPGLSKMH-UHFFFAOYSA-N 153.225 1.963 30 40 ADEB C[C@H]1C2=C(CCCC2=O)O/C1=N\O 104195290 SOYYFHTZWDRSKD-LJNWBWRRSA-N 181.191 1.448 30 40 ADEB CC(=O)C1=C(C)NC(=O)C[C@H]1C 4267734 VVANQWJYGBUQQP-RXMQYKEDSA-N 167.208 1.005 30 40 ADEB C=C(C)C[C@@H](O)CC 5922828 LZJQEGCYVOMQID-ZETCQYMHSA-N 114.188 1.724 30 40 ADEB C=CCNCc1ccc(C)o1 19875762 CBBZLJCSJYBGQU-UHFFFAOYSA-N 151.209 1.864 30 40 ADEB C=C(C)C(=O)C(C)C 32215910 UOJLCZCVCRDIHL-UHFFFAOYSA-N 112.172 1.788 30 40 ADEB CCCC(C#N)C#N 39278965 GFBXDEILUKZCOZ-UHFFFAOYSA-N 108.144 1.450 30 40 ADEB N#CCN1CCOc2cc(F)ccc21 75883428 JKYOUJIDWBODJI-UHFFFAOYSA-N 192.193 1.548 30 40 ADEB C=C(F)Cn1nc(C)c(N)c1C 96528124 XRWJQTKVDBQTKL-UHFFFAOYSA-N 169.203 1.565 30 40 ADEB C=CCn1c(O)nnc1[C@@H]1CCCO1 585651257 LTKSEIBTWGPTNH-ZETCQYMHSA-N 195.222 1.021 30 40 ADEB CC1(C(=O)CC#N)CC1 2599140 GSPAKADVCIANQO-UHFFFAOYSA-N 123.155 1.269 30 40 ADEB in-vitro O=C[C@@H]1COc2ccccc2O1 3652028 TVBNTFVSONEKOU-SSDOTTSWSA-N 164.160 1.025 30 40 ADEB C=CCNC1(C(=O)O)CCCCC1 8698546 FVPOHKMRIHNOBY-UHFFFAOYSA-N 183.251 1.550 30 40 ADEB O=[N+]([O-])c1ccc(/C=N/O)s1 18285214 ZALKCPUREQGXCK-ZZXKWVIFSA-N 172.165 1.464 30 40 ADEB CCOC(=O)N1C=C(C(C)=O)CCC1 39947602 WOFYHISLXQXNEX-UHFFFAOYSA-N 197.234 1.712 30 40 ADEB in-vitro N#Cc1cnc2c(c1)CCC[C@H]2O 96510552 VSXFWASHRMRFQB-SECBINFHSA-N 174.203 1.323 30 40 ADEB N#CC(C#N)/N=N\c1cccnc1 100370335 YOMBXXSZAZAMCH-SEYXRHQNSA-N 171.163 1.581 30 40 ADEB C[C@@H](Oc1ccccc1F)[C@@H]1CO1 256049703 BAVDIVCVSXHCGH-XCBNKYQSSA-N 182.194 1.992 30 40 ADEB CN(C)/N=C\[C@@H]1CC=CCC1 4991661 CPVFIIFOTJXHAT-URLRMUCDSA-N 152.241 1.890 30 40 ADEB CC(C)(O)C#CC[C@@H]1CCC=CO1 5379414 YYMTUKSRJKIZOV-JTQLQIEISA-N 180.247 1.844 30 40 ADEB CC(=O)/C=C/c1cccnc1 15838226 USGRQYQNEMWBIP-SNAWJCMRSA-N 147.177 1.684 30 40 ADEB Fc1cccc2c1C[C@H]1O[C@@H]21 19796241 RULQWECAZVIBNL-BDAKNGLRSA-N 150.152 1.822 30 40 ADEB N#CCOc1ccc(CC(=O)O)cc1 19843624 FWQBKIUDDJOIFN-UHFFFAOYSA-N 191.186 1.216 30 40 ADEB in-vitro N#CCNCCc1ccc(F)cc1 20041490 AWGKGFHWWMHWGL-UHFFFAOYSA-N 178.210 1.481 30 40 ADEB N#Cc1nc2ccccc2nc1N 26895562 LJOCOFBYDAMSSV-UHFFFAOYSA-N 170.175 1.084 30 40 ADEB C=CCN(CC=C)[C@@H]1CCNC1 42783297 MRNFSYQSQTWRLS-SNVBAGLBSA-N 166.268 1.022 30 40 ADEB N#CCC(=O)c1ccc2nccn2c1 67176174 MTERNIBSEZLQFD-UHFFFAOYSA-N 185.186 1.431 30 40 ADEB in-vitro CO[C@H](C#N)CCSC 85091122 IMGAAXTWPCUWCJ-LURJTMIESA-N 145.227 1.278 30 40 ADEB Nc1cnc2c(c1)/C(=N/O)CCC2 85385151 NFWUAFIQGCCPFL-FMIVXFBMSA-N 177.207 1.178 30 40 ADEB COc1cc(C#N)cc(F)c1[N+](=O)[O-] 91297093 RMIUUPBNJHYNJG-UHFFFAOYSA-N 196.137 1.614 30 40 ADEB O=C(O)[C@@H]1CCC/C(=N\O)C1 168508570 JEPMCRBYRAYLIW-KITRQZPWSA-N 157.169 1.091 30 40 ADEB N#C[C@H]1CC(c2cccc(F)c2)=NO1 217837986 DAFAKVDXAGLCRS-SECBINFHSA-N 190.177 1.842 30 40 ADEB CCc1coc(N)c1C#N 2571519 RYYCYHVAASCEKV-UHFFFAOYSA-N 136.154 1.296 30 40 ADEB CC/N=C(/N)SCC 16911655 GOWCNSRSUAGWJF-UHFFFAOYSA-N 132.232 1.074 30 40 ADEB C[C@@]1(C(F)(F)F)CO1 34108634 GHTAXYFAHGPYPG-VKHMYHEASA-N 126.077 1.338 30 40 ADEB in-vitro CCCC[C@H](C#N)NC 34627042 AFXAKTZQAHUCTD-SSDOTTSWSA-N 126.203 1.288 30 40 ADEB CCN1C[C@H](C=O)c2ccccc21 60311039 FXENXYSNQXCRLU-SECBINFHSA-N 175.231 1.809 30 40 ADEB Cc1ccc(C[C@H](C#N)CO)o1 85395023 PCCBTZOWFPSJCQ-MRVPVSSYSA-N 165.192 1.263 30 40 ADEB CS(=O)(=O)OCCCCCF 1692386 VRSPPYAKPHOYDC-UHFFFAOYSA-N 184.232 1.102 30 40 ADEB C[C@@H]1CCCC[C@H]1NC(=O)CC#N 3263953 XPUYGCBMIJLBQJ-RKDXNWHRSA-N 180.251 1.595 30 40 ADEB in-vitro CCCC[C@@H](CO)ON=C(C)C 4895909 SVLNPLWAUHBJMV-VIFPVBQESA-N 173.256 1.950 30 40 ADEB O=C(CCS)Nc1ccccc1 5299170 YSPHRFZMBKXSAX-UHFFFAOYSA-N 181.260 1.945 30 40 ADEB in-vitro O=C1C=C(O)C(=O)C2=C1CCCC2 5413392 XECVFSSPCJTNMH-UHFFFAOYSA-N 178.187 1.451 30 40 ADEB C/C(=N/O)C(=O)C(C)(C)C 17380064 ZZRQYQXLBMXXLB-YVMONPNESA-N 143.186 1.452 30 40 ADEB CC(C)Oc1cc(C#N)ccn1 19430083 PBRCXGUPUATFNN-UHFFFAOYSA-N 162.192 1.740 30 40 ADEB in-vitro N#Cc1cccc([C@H]2CCNC2)c1 44135389 FIFIRDVVBJXPNB-NSHDSACASA-N 172.231 1.635 30 40 ADEB CCC1=NO[C@H](C#N)C1 68591675 OQPITXAMDVBSMP-LURJTMIESA-N 124.143 1.065 30 40 ADEB in-vitro N#CC1CCN(c2ncccn2)CC1 96025142 ICLWMSPCFDDXJV-UHFFFAOYSA-N 188.234 1.217 30 40 ADEB CC(=O)N1CCC(/C(C)=N/O)CC1 104219462 XPOPOASZCZLGFZ-JXMROGBWSA-N 184.239 1.095 30 40 ADEB CC(C)(O)C(=O)/C=C/c1ccco1 69547 KXGKDYVPFWTTGA-AATRIKPKSA-N 180.203 1.633 30 40 ADEB C=CCNC(=S)OCC 1737610 ZRPRNLNEYWYWLO-UHFFFAOYSA-N 145.227 1.083 30 40 ADEB CC(=O)O[C@](C)(C#N)C(F)(F)F 2012280 SYJSGYHJKLGFQT-RXMQYKEDSA-N 181.113 1.394 30 40 ADEB CC1=NNC2=C(C1)C(=O)CC(C)(C)C2 5191997 KNVAMFRTOFLLCE-UHFFFAOYSA-N 192.262 1.999 30 40 ADEB O=C(O)C[C@@H]1C[C@@H]1CS 22000515 QDWLLOOCVICSGN-CRCLSJGQSA-N 146.211 1.027 30 40 ADEB N#CCCCc1ccncc1 34088713 OXAMZLPBBCZRMY-UHFFFAOYSA-N 146.193 1.928 30 40 ADEB CN(C)c1cccc(C(=O)CC#N)c1 90568482 YJUXSNSKJGQSBR-UHFFFAOYSA-N 188.230 1.849 30 40 ADEB O=C[C@@H]1C=Nc2ccccc21 100644015 SJHFQCLQTRZSFN-ZETCQYMHSA-N 145.161 1.685 30 40 ADEB N#Cc1c(C=O)ccnc1Cl 242547882 KXKPASWWVVDEJP-UHFFFAOYSA-N 166.567 1.419 30 40 ADEB COC(=O)c1c(C)[nH]c(C)c1C=NO 254679849 QYIHBVKWVUQEOI-UHFFFAOYSA-N 196.206 1.226 30 40 ADEB CC[C@]1(C)C(=O)C=C([C@H](C)O)C[C@H]1O 2332242351 IGJXVJXKVYVYLW-WHGOUJPWSA-N 198.262 1.044 30 40 ADEB CC(C)[C@H]1O[C@@]1(C)C#N 1598482 PTEIVLGRRNFZEO-RQJHMYQMSA-N 125.171 1.323 30 40 ADEB CN(C)/C=N/CCc1ccccc1 1662409 KPDUVWBTRFPCGC-ZRDIBKRKSA-N 176.263 1.819 30 40 ADEB C#C[C@@H](C)OC(C)(C)C 2556982 FIQFHOBKZSUGLM-SSDOTTSWSA-N 126.199 1.823 30 40 ADEB N#CCNC(=O)c1ccc(F)cc1 4151111 AGNARNRHXPDUFZ-UHFFFAOYSA-N 178.166 1.079 30 40 ADEB CCOC1=C(C)C(=O)[C@@H]1C 5837695 ITAIXMFAMYVLCY-YFKPBYRVSA-N 140.182 1.516 30 40 ADEB C=CC[C@@H](O)/C=C/C 33702832 SIYWFIPUQCEZII-PTYLAXBQSA-N 112.172 1.500 30 40 ADEB N#C[C@H](CO)Cc1cccc(F)c1 63064119 HMIWFTHIFQYMFK-SECBINFHSA-N 179.194 1.500 30 40 ADEB COc1cc(CN)ccc1C#N 83339749 ODJRWUOXUGLZHT-UHFFFAOYSA-N 162.192 1.026 30 40 ADEB in-vitro CO[C@H](C#N)C(C)C 85090965 GCSRYTQWKGSJBT-ZCFIWIBFSA-N 113.160 1.181 30 40 ADEB in-vitro Cc1c[nH]c2nc(C#N)ccc12 214954972 KIAYASZAQOSROQ-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB CC12CC(C#N)(C1)C2 223537931 RNFOURVYTUHICP-UHFFFAOYSA-N 107.156 1.700 30 40 ADEB C=C(C)c1c(C)noc1N 616567877 REIOOQZLYLBIHX-UHFFFAOYSA-N 138.170 1.598 30 40 ADEB O=C(/C=N/O)c1ccc(Cl)cc1 331691 HSTDHICJRITDGJ-BJMVGYQFSA-N 183.594 1.983 30 40 ADEB C#C[C@](C)(O)C1CCC1 1656248 OOQOQWCONGHTDA-QMMMGPOBSA-N 124.183 1.171 30 40 ADEB CC(=O)C1=CN(C(C)(C)C)CO[C@@H]1C 2031920 PUSDWUJDSHRVNW-SECBINFHSA-N 197.278 1.936 30 40 ADEB C=C(C)[C@@H](O)C(C)C 2563379 DWLSOADTNMPXFH-SSDOTTSWSA-N 114.188 1.579 30 40 ADEB C=C(C)OP(=O)(OC)OC 12359397 CLUBBNMVLUHMDR-UHFFFAOYSA-N 166.113 1.938 30 40 ADEB Cc1cc(O)c(C#N)c(C#N)c1O 19075646 OFPCKWNMAHPPFV-UHFFFAOYSA-N 174.159 1.150 30 40 ADEB Cn1cc(Nc2ccc(C#N)cn2)cn1 35738073 KFQDUHDAJVQMRD-UHFFFAOYSA-N 199.217 1.430 30 40 ADEB COc1ccc(C#N)cc1CC(=O)O 88189812 GWUNTYJCKXCBSY-UHFFFAOYSA-N 191.186 1.194 30 40 ADEB CCc1ccc(C#C[C@@H](C)O)cc1 95632170 CFLUYJQCURAKCF-SNVBAGLBSA-N 174.243 1.981 30 40 ADEB C[C@@H](O)CC#Cc1cccs1 95632795 RPCSSCFUYILAEX-MRVPVSSYSA-N 166.245 1.871 30 40 ADEB O/N=C1\COc2ccccc21 100095250 NZLYKMUEDAJYAZ-VQHVLOKHSA-N 149.149 1.257 30 40 ADEB C/C(=N\O)c1sc2ncnn2c1C 100924438 HWSJBGREERNYAV-ONNFQVAWSA-N 196.235 1.297 30 40 ADEB N#C[C@@H]1CC(c2cccc(F)c2)=NO1 217837890 DAFAKVDXAGLCRS-VIFPVBQESA-N 190.177 1.842 30 40 ADEB C=CC12CC(C(=O)OC)(C1)C2 953033745 ZJGAQURTPJERMP-UHFFFAOYSA-N 152.193 1.516 30 40 ADEB C#Cc1ccc(C#C)c(F)c1F 1083807047 VJHNJBKGFCOZHR-UHFFFAOYSA-N 162.138 1.927 30 40 ADEB CCC[C@H](O)C#CCN(CC)CC 3669700 BMEFNZFNYWEUSB-NSHDSACASA-N 183.295 1.493 30 40 ADEB Cc1ccc(/C=N/N)cc1 5380229 FKBDDHSIGSGNOM-UXBLZVDNSA-N 134.182 1.288 30 40 ADEB C/C(=C\C(=O)c1nccs1)N(C)C 8729739 SYZYSQDQMRKJPR-VOTSOKGWSA-N 196.275 1.791 30 40 ADEB C#CCNC(=O)c1ccccc1OC 12982573 YZERRBFRXXKCCE-UHFFFAOYSA-N 189.214 1.058 30 40 ADEB C/[N+]([O-])=C\c1cccc([N+](=O)[O-])c1 32704572 QNTRYDCGJWSZEY-RMKNXTFCSA-N 180.163 1.154 30 40 ADEB C#CCNC(=O)Cc1ccccc1F 40162174 QWJYAUSKUMFLQC-UHFFFAOYSA-N 191.205 1.118 30 40 ADEB N#CCCCCN1CCC(O)CC1 42224816 GDNAKPJXHSSLBQ-UHFFFAOYSA-N 182.267 1.137 30 40 ADEB C=CCC[C@@H](C=C)C(=O)O 83328390 DFPODQAVINQJBE-SSDOTTSWSA-N 140.182 1.839 30 40 ADEB C/[N+]([O-])=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C 100746460 VCMGIVPDDMGHGE-AIIBGLEGSA-N 195.262 1.593 30 40 ADEB O/N=C1\C[C@H]2C=CC=C[C@@H]3[C@@H]1[C@H]23 104278448 UJVAVIPXGGHSMT-OTZMFKPYSA-N 161.204 1.825 30 40 ADEB CCNc1ncnc(Cl)c1C#N 149945819 JFCUQIVYTQOGBQ-UHFFFAOYSA-N 182.614 1.433 30 40 ADEB CC#CCOc1nccn2nccc12 585651368 DBGYBYZSYWSKIG-UHFFFAOYSA-N 187.202 1.131 30 40 ADEB C(#Cc1cncnc1)c1ccccc1 198515 HSQDWKSXSIUOJC-UHFFFAOYSA-N 180.210 1.876 30 40 ADEB in-vivo N/C(=N\O)c1cc(F)c(F)cc1F 4287556 JWJFTTGUXZRMMI-UHFFFAOYSA-N 190.124 1.198 30 40 ADEB in-vitro CN(O)C(=O)Cc1ccccc1 5420229 ZFOUTGXGIQLWIT-UHFFFAOYSA-N 165.192 1.077 30 40 ADEB Cc1ccc(C[C@@H](S)C(=O)O)cc1 5547582 IVTSDKMTFMCECM-SECBINFHSA-N 196.271 1.921 30 40 ADEB N#Cc1cccc2cc(N)cnc12 39119782 ZSTSAMJBZLEZOA-UHFFFAOYSA-N 169.187 1.689 30 40 ADEB Cc1cc(C)n(C(C)C)c(=O)c1C#N 49806604 HNOHZIGHRDIBDX-UHFFFAOYSA-N 190.246 1.918 30 40 ADEB Cc1coc(N)c1C#N 71261189 IPEZLDLJNUPTMI-UHFFFAOYSA-N 122.127 1.042 30 40 ADEB in-vitro O/N=C1\CCCCC\C1=N/O 95881906 LJIRXNPXTVQOEU-CDJQDVQCSA-N 156.185 1.611 30 40 ADEB COc1ccc2c(c1)[C@@H]1O[C@H]1C2 100118327 RUOTYLTXYNBQNV-UWVGGRQHSA-N 162.188 1.691 30 40 ADEB CC(=O)Nc1ccc(/C(C)=N\O)cc1 100469267 BAOCUIANZAYIPH-GHXNOFRVSA-N 192.218 1.843 30 40 ADEB COc1ccc(OC)c(/C(C)=N\O)c1 100480944 JDEJVZRCMSXTBW-XFFZJAGNSA-N 195.218 1.902 30 40 ADEB CCCN1C(=O)CC[C@H]1CCC#N 218288290 IPINEVNCMZIKGU-SECBINFHSA-N 180.251 1.691 30 40 ADEB C[C@H](OC1CCCC1)[C@H]1CO1 256054512 WPWHNLLYSPENNY-IONNQARKSA-N 156.225 1.733 30 40 ADEB CO[C@H]1CC[C@H](C=O)CC1 307162810 YRBWGQDHNJVXSO-ZKCHVHJHSA-N 142.198 1.391 30 40 ADEB O=C(O)C[n+]1cccc2ccccc21 1685105 KOJQPXNVCNAYEE-UHFFFAOYSA-O 188.206 1.212 30 40 ADEB Cc1c(C#N)cccc1NN 1724138 JENRHUYOAZOIDU-UHFFFAOYSA-N 147.181 1.152 30 40 ADEB N#CCCOCCCCOCCC#N 2022083 RCRNVWKZQROUJM-UHFFFAOYSA-N 196.250 1.627 30 40 ADEB C[C@@H](CC#N)n1cccn1 12394481 QIYPJWZITYIHLC-ZETCQYMHSA-N 135.170 1.358 30 40 ADEB CC[C@H](/C(N)=N/O)c1ccccc1 38614175 LBNGVSCNLKMRNM-VIFPVBQESA-N 178.235 1.927 30 40 ADEB in-vitro Cc1ccc(F)c(CC#N)n1 44371468 OWAACTLFPUVZSG-UHFFFAOYSA-N 150.156 1.595 30 40 ADEB C=C(C)CNC1CCOCC1 51753304 YUIXUJDNRXHPMU-UHFFFAOYSA-N 155.241 1.331 30 40 ADEB CC(C)[C@H]1OCC[C@H]1C=O 75528692 MOHINRSHGDUKKL-JGVFFNPUSA-N 142.198 1.246 30 40 ADEB N#CC[C@@H](NN)c1ccccc1Cl 104562331 BEBFEVDZIPMBGI-SECBINFHSA-N 195.653 1.758 30 40 ADEB CCCCC#CCC(=O)O 104700057 DUBHCNKFZKBAIQ-UHFFFAOYSA-N 140.182 1.655 30 40 ADEB C#Cc1cnn(Cc2ccccc2)c1 142526675 ZVTUXOAYMPIOLW-UHFFFAOYSA-N 182.226 1.913 30 40 ADEB O=C(O)CCC(=NO)c1ccccc1 263605786 QEBFDSLTQPOGBG-UHFFFAOYSA-N 193.202 1.730 30 40 ADEB C/C(=N\O)C(=O)c1cccc(F)c1 12495362 SDSXKVZLGFKRJO-IZZDOVSWSA-N 181.166 1.859 30 40 ADEB C#CCOc1ccc(C(=O)OC)cc1 34770536 XKJNBFLFMDCBOH-UHFFFAOYSA-N 190.198 1.485 30 40 ADEB CC(C)(C)OC(=O)[C@H]1[C@@H](C=O)C1(C)C 36372846 JCOOCDUHQWDERL-HTQZYQBOSA-N 198.262 1.799 30 40 ADEB in-vitro CCc1cc(C)c(C#N)c(=O)[nH]1 39116139 GBJJCHNGYXMIRH-UHFFFAOYSA-N 162.192 1.117 30 40 ADEB in-vitro COc1ccc(F)c(C(=O)O)c1C#N 75927071 LERLCBREUSDCQS-UHFFFAOYSA-N 195.149 1.404 30 40 ADEB N#C[C@H]1CCC(F)(F)C1 97439045 STKFQATVJLFZCG-YFKPBYRVSA-N 131.125 1.945 30 40 ADEB in-vitro C=C[C@H]1CC[C@H]2O[C@@H]2C1 100003628 SLJFKNONPLNAPF-XLPZGREQSA-N 124.183 1.740 30 40 ADEB O=N/C=C1/C=CNC(C=NO)=C1 255993628 OZADLRMWWBZIJC-YYSTVBEOSA-N 165.152 1.098 30 40 ADEB Cc1cc(C=NO)ccc1C(=O)O 379348271 JXVSFQSFOGVVPY-UHFFFAOYSA-N 179.175 1.501 30 40 ADEB CCOC(=O)[C@@](F)(C#N)C(C)C 2035877 VUBDUAPOTLCARO-MRVPVSSYSA-N 173.187 1.437 30 40 ADEB NC1=C(c2ccccn2)C(=O)CS1 13174245 VWCBFXLNROTHRH-UHFFFAOYSA-N 192.243 1.025 30 40 ADEB C=CCN[C@@H](C)c1ccccn1 19875821 BKEAYVDVBATXOP-VIFPVBQESA-N 162.236 1.918 30 40 ADEB C#CCNC(=O)c1ccccc1C 32678804 GNSGTECQOSWKGG-UHFFFAOYSA-N 173.215 1.358 30 40 ADEB CC(C)(C)OC(=O)[C@@H]1[C@@H](C=O)C1(C)C 36372848 JCOOCDUHQWDERL-SFYZADRCSA-N 198.262 1.799 30 40 ADEB in-vitro C[C@@H](C#N)CNC(=O)c1ccccc1 54157194 AWGRQXJTSPUZDZ-VIFPVBQESA-N 188.230 1.576 30 40 ADEB in-vitro CC(F)(F)c1ncncc1C#N 95643288 DDZOHFFUGZSRTB-UHFFFAOYSA-N 169.134 1.460 30 40 ADEB in-vitro C/C(=N/O)[C@@H]1/C(=N\O)C[C@H]2[C@H]1C2(C)C 103984587 HZNCCVUDDGMZDN-QCWQCAOKSA-N 196.250 1.959 30 40 ADEB C[C@]12C[C@@H](C#N)CC[C@@H]1O2 104352859 CMDWVFWAHLKHKJ-FXQIFTODSA-N 137.182 1.468 30 40 ADEB CO[C@H](C)C[C@H](CC=O)OC 104505479 MJSVCHIPSRCCAI-SFYZADRCSA-N 160.213 1.015 30 40 ADEB C#CCCC[C@H]1C[C@H]1O 217560450 NLHROWOWTHQMEZ-JGVFFNPUSA-N 124.183 1.171 30 40 ADEB Cn1ncc2c1CC[C@H](C#N)C2 219349957 KAZYKOFRRSJIGQ-ZETCQYMHSA-N 161.208 1.049 30 40 ADEB CCn1nc(C)cc1/C(C)=N/O 408716491 NPDUJDPHNPCDGP-JXMROGBWSA-N 167.212 1.410 30 40 ADEB CCO/C=C\C(=O)C(F)(F)Cl 5952650 TWVHVIKKHIBYQU-ARJAWSKDSA-N 184.569 1.937 30 40 ADEB C#CCNC(=O)c1cc(C)sc1C 12982293 FGUMZJPGNBAFIQ-UHFFFAOYSA-N 193.271 1.728 30 40 ADEB N#CCOc1cc(F)ccc1N 19275084 JAFRWBLIAIXVOD-UHFFFAOYSA-N 166.155 1.310 30 40 ADEB in-vitro CCOC(=O)C1=C(C)CCCC1=O 34414026 NVFOGJWSYQUGFG-UHFFFAOYSA-N 182.219 1.619 30 40 ADEB CC(C)(C)OC(=O)NC1CC(C=O)C1 39091260 KHXUZWUXKMBGES-UHFFFAOYSA-N 199.250 1.489 30 40 ADEB in-vitro C[C@H](C#N)c1nccs1 39134772 DMXBCOHFUITRSM-RXMQYKEDSA-N 138.195 1.770 30 40 ADEB in-vitro C[C@@H](O)C#Cc1ccc(N(C)C)cc1 95633005 YJUAFIUSDJEBKM-SNVBAGLBSA-N 189.258 1.485 30 40 ADEB O=C(O)/C(O)=C/C(=O)c1ccccc1 100246997 MNQJVITWJHOBFE-TWGQIWQCSA-N 192.170 1.396 30 40 ADEB C=CC[C@]1(O)C(=O)Nc2ccccc21 280836 DFYBEJXLQXRVCP-LLVKDONJSA-N 189.214 1.402 30 40 ADEB O=C1C=CC2C=CC1C=C2 1610950 VAEPJIHLHCCPLG-UHFFFAOYSA-N 132.162 1.484 30 40 ADEB CN(C)/C(=N\O)c1ccccc1 12433088 VGBGFVSJERYBJM-KTKRTIGZSA-N 164.208 1.384 30 40 ADEB CCCC#CCN1CCN(C)CC1 19848660 IMZPZFJITPTSHG-UHFFFAOYSA-N 180.295 1.037 30 40 ADEB C#CCCNC(C)(C)C 34143740 LWVYOMKPGFFZIY-UHFFFAOYSA-N 125.215 1.398 30 40 ADEB C=CCCCOCC(=O)O 38415762 ZMELTMCQODEEOK-UHFFFAOYSA-N 144.170 1.054 30 40 ADEB N#C[C@@H](CO)Cc1ccc(F)cc1 39947468 KWFISRFRHISQEV-VIFPVBQESA-N 179.194 1.500 30 40 ADEB in-vitro N#Cc1nccnc1OC1CCC1 54380391 SGEMAKSQZBNXGH-UHFFFAOYSA-N 175.191 1.280 30 40 ADEB CC(=O)/C=C/c1ccc(N)cc1 83254988 RTEPFWZHFCWRAG-NSCUHMNNSA-N 161.204 1.871 30 40 ADEB CC(C)C1(C=O)CC1 84425848 QDLAZJMWZPNSCW-UHFFFAOYSA-N 112.172 1.622 30 40 ADEB in-vitro C=CCNC[C@@H](CC)CCOC 85396604 VWDBLQWKIPFHJE-JTQLQIEISA-N 171.284 1.825 30 40 ADEB O=C1C=CC(=C2C=CC(=O)C=C2)C=C1 95832127 DDTHMESPCBONDT-UHFFFAOYSA-N 184.194 1.673 30 40 ADEB C#Cc1cnc(Cl)cc1F 209816251 XYTYJGYCZSSGHI-UHFFFAOYSA-N 155.559 1.855 30 40 ADEB CC(C)n1ncc2cc(C#N)cnc21 221922212 DKUNZWIOPCFJQJ-UHFFFAOYSA-N 186.218 1.884 30 40 ADEB CCc1c(C=O)cc(C#N)n1C 225303357 AGFIWYDPMKKKDQ-UHFFFAOYSA-N 162.192 1.272 30 40 ADEB C[C@@H](Oc1ccc(F)cc1)[C@@H]1CO1 256053994 UNCMTEICCRIQIK-XCBNKYQSSA-N 182.194 1.992 30 40 ADEB CC/C(SC)=[N+](\C)[O-] 1629987 HNOXIGIGBPYBTM-WAYWQWQTSA-N 133.216 1.298 30 40 ADEB N#Cc1cccc(/N=C2\CCCN2)c1 2638108 NQMYOPNPKIEUGU-UHFFFAOYSA-N 185.230 1.972 30 40 ADEB N#C[C@@H]1CN1C(=O)Nc1ccccc1 3916314 BXBIBOQGYLPODI-CGCSKFHYSA-N 187.202 1.426 30 40 ADEB C=CCN1C[C@H](C)/C(=N/O)C[C@@H]1C 13144286 VTPHNNZBUNFVAD-IYORNCFKSA-N 182.267 1.733 30 40 ADEB CC[C@@H]1C[C@H](C#N)CCO1 69857756 WILBEQKCGGXSMW-HTQZYQBOSA-N 139.198 1.715 30 40 ADEB N#C[C@H]1CCCCC1=N 1564910 LXVRLJJPHSMEHI-ZCFIWIBFSA-N 122.171 1.720 30 40 ADEB CCCC[C@@](F)(C#N)C(=O)OCC 2035875 OXSFGCXQEUAXGI-SECBINFHSA-N 187.214 1.972 30 40 ADEB Cc1ccc(C)c(/C(N)=N/O)c1 6233509 XGBSYDHVUKLORQ-UHFFFAOYSA-N 164.208 1.398 30 40 ADEB CCCN(CCC)C[C@H]1CO1 19257858 NJUWYHWXFJKQSC-VIFPVBQESA-N 157.257 1.507 30 40 ADEB C(#CC1CC1)CN1CCCCC1 22015103 XRAVQMHYRDLKCR-UHFFFAOYSA-N 163.264 1.886 30 40 ADEB c1cc2c(cc1[C@@H]1CO1)OCCCO2 22211806 CFOSFSVJXZLPJM-NSHDSACASA-N 192.214 1.919 30 40 ADEB C#C[C@@H]1CCCCO1 37628870 ZKTKNSXLODIMFZ-SSDOTTSWSA-N 110.156 1.189 30 40 ADEB in-vitro C=CCn1cc(C#N)cc1C(C)=O 78404437 XSFLZHBNHFQVFQ-UHFFFAOYSA-N 174.203 1.748 30 40 ADEB N#Cc1ccc2ccc(=O)[nH]c2c1 82046913 GINULSPDHPQBOL-UHFFFAOYSA-N 170.171 1.400 30 40 ADEB in-vitro CC[C@@]12CN(CC3CC3)CC[C@H]1O2 242687299 UEEHBZDTDXLZRB-GHMZBOCLSA-N 181.279 1.650 30 40 ADEB C=CCn1c(CO)nc2ccccc21 117410 WCFBNPLGHKARRT-UHFFFAOYSA-N 188.230 1.715 30 40 ADEB in-vitro C=C(C)C(=O)OCCC#N 1665006 VKNASXZDGZNEDA-UHFFFAOYSA-N 139.154 1.019 30 40 ADEB C#CCNC(=O)c1cccs1 13021610 WKRYWYJZHRLTRY-UHFFFAOYSA-N 165.217 1.111 30 40 ADEB CCc1nc(C#N)c2ccccn12 20222699 TYIXAWSVTLQRRT-UHFFFAOYSA-N 171.203 1.768 30 40 ADEB Cn1ncc2c(C#N)cccc21 36533281 AZKQSDIWPIYBPL-UHFFFAOYSA-N 157.176 1.445 30 40 ADEB C#CCCc1cn2ccccc2n1 80441480 XEDDLBHWDAFYLO-UHFFFAOYSA-N 170.215 1.900 30 40 ADEB in-vitro O/N=C(Cl)/C(Cl)=N\O 103643031 KTQVJAPIQPIIPF-SOSXVSKCSA-N 156.956 1.039 30 40 ADEB N#Cc1n[nH]c2ccc(C=O)cc12 238692697 VYVHWZOLJAEZIS-UHFFFAOYSA-N 171.159 1.247 30 40 ADEB Cc1ccc[n+](CC(=O)C2CC2)c1 257197999 PRFSAKFQEXIRCC-UHFFFAOYSA-N 176.239 1.262 30 40 ADEB C#C[C@@H]1CCO[C@H]1C(F)(F)F 575424085 VKQYPQNAMKEUJL-PHDIDXHHSA-N 164.126 1.587 30 40 ADEB CN(C)[C@@H](C#CCO)c1ccccc1 1589072 IUYVOHGHLAQFCZ-LBPRGKRZSA-N 189.258 1.285 30 40 ADEB OCCC#Cc1ccccc1 2168923 IBHSROAJVVUWSC-UHFFFAOYSA-N 146.189 1.421 30 40 ADEB in-vitro C=CCNC(=O)Cc1ccccc1 3165210 LJRAAMFXAXFAGD-UHFFFAOYSA-N 175.231 1.531 30 40 ADEB C[C@](N)(C#N)C1CCCCC1 37366997 SIJSEFVGBWJZDO-VIFPVBQESA-N 152.241 1.808 30 40 ADEB in-vitro C#C[C@@H](O)c1ccc(C#N)cc1 39038284 JYVHGWRYMPXZHU-SNVBAGLBSA-N 157.172 1.225 30 40 ADEB C[C@@]1(C#N)COc2ccccc2O1 39375819 LIPVUQGTRBXINU-SNVBAGLBSA-N 175.187 1.740 30 40 ADEB CN(C)C(=O)C1(C#N)CCCCC1 44386722 YTFHSUOWDGVVGC-UHFFFAOYSA-N 180.251 1.549 30 40 ADEB CO[C@@H]1CCCC[C@H]1C=O 79407523 IHSRLLUTDXQOGD-JGVFFNPUSA-N 142.198 1.391 30 40 ADEB N#Cc1c(C(=O)O)cccc1[N+](=O)[O-] 85210608 DFPVVWZPOOLICC-UHFFFAOYSA-N 192.130 1.165 30 40 ADEB COc1ccccc1C(=O)CC=O 101835763 PQWCBBHPJVEDMA-UHFFFAOYSA-N 178.187 1.467 30 40 ADEB N#Cc1cnc(F)c([N+](=O)[O-])c1 238594686 ZCHAOVDENRPXAK-UHFFFAOYSA-N 167.099 1.001 30 40 ADEB C=CCn1cnc(C2CCC2)cc1=O 335725054 GTQRAMCOKWAOMH-UHFFFAOYSA-N 190.246 1.697 30 40 ADEB C/C=C/C=C1/OC(C)=C(C(C)=O)C1=O 1568232 IEASNDUVZHQRBP-HSKKLARCSA-N 192.214 1.909 30 40 ADEB CN(C)/C=N/c1ccc(Cl)nn1 4276787 PXNSZQOCCRKKAQ-WEVVVXLNSA-N 184.630 1.351 30 40 ADEB CCO[P+](=O)OCC 24479558 LXCYSACZTOKNNS-UHFFFAOYSA-N 137.095 1.717 30 40 ADEB C[C@H](C(=O)O)c1cccc(C#N)c1 52233091 ZDFFEXKTLFPELQ-ZETCQYMHSA-N 175.187 1.746 30 40 ADEB in-vitro CC1=CC(=N\O)/C(=N/O)C=C1C 104150293 ALVYISTXCUBCSS-FIFLTTCUSA-N 166.180 1.553 30 40 ADEB COc1c(C#N)cc(F)c(C=O)c1F 1772715900 VFTWWENKPHNHLJ-UHFFFAOYSA-N 197.140 1.658 30 40 ADEB C#CCN[C@H](C)CC 1685524 MMUSQLTVJWLCEI-SSDOTTSWSA-N 111.188 1.008 30 40 ADEB N#CCCc1ccc[nH]1 1868300 HDSRPMNZJOKFPL-UHFFFAOYSA-N 120.155 1.471 30 40 ADEB FC(F)(F)C[C@@H]1CO1 2530944 KSAGWVJHDZAMEZ-GSVOUGTGSA-N 126.077 1.338 30 40 ADEB in-vitro CC(C)(C)C(=O)/C=C1/NC(=O)CS1 12366898 WMHJQNCTJDVDPY-YWEYNIOJSA-N 199.275 1.306 30 40 ADEB OCC/N=C/c1c[nH]c2ccccc12 12495215 FMKKGXHWJSVLSJ-KPKJPENVSA-N 188.230 1.579 30 40 ADEB C[C@H](O)C#Cc1ccc(F)cc1 22203225 RLHJWLYULYOXQO-QMMMGPOBSA-N 164.179 1.558 30 40 ADEB C[C@]1(C(=O)OCc2ccccc2)CO1 38866154 HILAUPXKBRVORX-LLVKDONJSA-N 192.214 1.519 30 40 ADEB in-vitro COc1cc(C)c(C#N)cn1 39050724 LWCBAYCUKHGSAC-UHFFFAOYSA-N 148.165 1.270 30 40 ADEB Cc1nc(C)c(C=O)c(C)c1C#N 98180976 BWFCNORFTDZIPS-UHFFFAOYSA-N 174.203 1.691 30 40 ADEB CN(C)/N=C1/CC(=O)CC(C)(C)C1 104183843 RNRAVVKLVZUPOT-FLIBITNWSA-N 182.267 1.683 30 40 ADEB CC[C@H](C)n1c(C#N)cc(N)c1OC 225872939 CDMUICWBFBXCDK-ZETCQYMHSA-N 193.250 1.922 30 40 ADEB CC#CCOc1nccc(C)n1 585650852 GRYHBIIWJRCKHZ-UHFFFAOYSA-N 162.192 1.187 30 40 ADEB FC1=CC[C@@H]2C(=C1)O[C@H](F)[C@@H]1O[C@@H]21 1083802366 RPKJYMMYLVFCML-JYFAAPFMSA-N 186.157 1.837 30 40 ADEB CC1(C)OC[C@@H](CC#N)O1 2581383 UJLINZVKIKLEHQ-ZCFIWIBFSA-N 141.170 1.052 30 40 ADEB CCCCCCCOC(=O)[C@H](C)O 3130632 PZSYRGVIJCBHDE-VIFPVBQESA-N 188.267 1.881 30 40 ADEB Cc1c[nH]cc1C#N 5378563 XFDDOTKUCLKYAV-UHFFFAOYSA-N 106.128 1.195 30 40 ADEB in-vitro CCCC[C@H](N)C#N 13549159 FHKPTEOFUHYQFY-LURJTMIESA-N 112.176 1.027 30 40 ADEB N#Cc1cccnc1C1CC1 17940037 BXVQUHAHCVFATN-UHFFFAOYSA-N 144.177 1.831 30 40 ADEB in-vitro C=CC[C@@H](O)c1ccoc1 38324759 YFOVGIPVIZYMST-MRVPVSSYSA-N 138.166 1.889 30 40 ADEB C[C@]1(C#N)COc2ccccc2O1 39375818 LIPVUQGTRBXINU-JTQLQIEISA-N 175.187 1.740 30 40 ADEB CC(=O)OCc1ccc(C#N)o1 39398615 BMEYPXWEHRGQTG-UHFFFAOYSA-N 165.148 1.214 30 40 ADEB in-vitro N#Cc1cncc(Cl)c1S 217730103 XUDIPZWQBNERLG-UHFFFAOYSA-N 170.624 1.895 30 40 ADEB CCS(=O)(=O)[C@H]1CC[C@@H](C#N)C1 217946008 CXBNLEDBWYZDCA-SFYZADRCSA-N 187.264 1.113 30 40 ADEB Cc1nn(C)c2nc(C#N)sc12 3844496 BGLFNPVNQIRESU-UHFFFAOYSA-N 178.220 1.210 30 40 ADEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N\O 12410180 YRNPDSREMSMKIY-VWXBLIEFSA-N 181.235 1.842 30 40 ADEB in-vitro CC1CCN(CCC/C(N)=N/O)CC1 19473804 VLUDAIUIUQFXCX-UHFFFAOYSA-N 199.298 1.245 30 40 ADEB in-vitro Cc1ccccc1C(=O)NO 19514686 GRPOFOWLNYANRK-UHFFFAOYSA-N 151.165 1.114 30 40 ADEB O=C(O)/C=C\C(=O)c1ccc(F)cc1 31880835 CMSWGWOQRTZZAS-WAYWQWQTSA-N 194.161 1.649 30 40 ADEB N#Cc1cc(F)c(O)cc1F 39125668 JUMIREAGYDSCKO-UHFFFAOYSA-N 155.103 1.542 30 40 ADEB in-vitro N#Cc1scnc1Cl 39134712 FNBXWKKRGNMGQJ-UHFFFAOYSA-N 144.586 1.668 30 40 ADEB in-vitro CO[C@H]1CCCC[C@H]1C=O 79407530 IHSRLLUTDXQOGD-YUMQZZPRSA-N 142.198 1.391 30 40 ADEB N#CC(=O)Cc1ccccc1 86038242 PDSCZVMBATVEML-UHFFFAOYSA-N 145.161 1.322 30 40 ADEB N/N=C\c1cccc2cccnc12 98175583 PHAAKALYPUGZPF-QPEQYQDCSA-N 171.203 1.527 30 40 ADEB CN1C(=O)[C@@H](CC#N)c2ccccc21 100753787 VOCZOCBRHGWRMI-VIFPVBQESA-N 186.214 1.660 30 40 ADEB COc1cc(C=O)cc(C#N)c1O 197018126 WOJXDVHCOHEPGD-UHFFFAOYSA-N 177.159 1.085 30 40 ADEB COc1cc(C#N)c(O)c([N+](=O)[O-])c1 225289133 ZUCOETDUKOOLIQ-UHFFFAOYSA-N 194.146 1.181 30 40 ADEB O=C1CC2(CC2)CC(O)=C1F 953113965 QEQFMWPWHMCMPN-UHFFFAOYSA-N 156.156 1.869 30 40 ADEB C=CCS(=O)(=O)c1ccc(N)cc1 1677087 RGIPTJCUMKROIK-UHFFFAOYSA-N 197.259 1.229 30 40 ADEB C[C@H]1C[C@@H]1C#N 1766058 MWIZMXFPLVYCEB-CRCLSJGQSA-N 81.118 1.166 30 40 ADEB CNC(=O)O/N=C\C(C)(C)SC 5662877 QGLZXHRNAYXIBU-UITAMQMPSA-N 190.268 1.470 30 40 ADEB N#CCCOC1CCCC1 19514694 BYHHCEHOVIMCTI-UHFFFAOYSA-N 139.198 1.859 30 40 ADEB in-vitro C=CCNCc1ccc(OC)c(O)c1 19875736 CDHMHTVQRHOYQL-UHFFFAOYSA-N 193.246 1.676 30 40 ADEB CC(C)Nc1cccc(C#N)n1 38810110 KZSUQJAJMJRLDD-UHFFFAOYSA-N 161.208 1.774 30 40 ADEB Cc1cc(NC2CC2)ncc1/C=N/O 72223800 NHRIYRIPWHBYPE-WUXMJOGZSA-N 191.234 1.772 30 40 ADEB Cc1cccc(C(=O)NC[C@@H]2CO2)c1 95096812 QCEGJSIPHDUSLD-SNVBAGLBSA-N 191.230 1.124 30 40 ADEB COCc1nn(C(C)C)c(N)c1C#N 225831245 QAQRKOJTKIJNQB-UHFFFAOYSA-N 194.238 1.064 30 40 ADEB C=C(C)c1ncccc1N 306816612 BUKSNUSLDAQUGN-UHFFFAOYSA-N 134.182 1.697 30 40 ADEB C=C[C@H](N)c1ccccc1 5157973 VESLRNDUOCLYDT-VIFPVBQESA-N 133.194 1.872 30 40 ADEB CCC[C@](C)(S)CCO 14589102 PSALIMFZUGITJC-ZETCQYMHSA-N 148.271 1.857 30 40 ADEB in-vitro C=C(C(=O)OC)C(C)C 32183874 IJMWNARRWGXIEF-UHFFFAOYSA-N 128.171 1.372 30 40 ADEB N#CCc1cccc(F)n1 39050618 MVFWEETVHOUHOK-UHFFFAOYSA-N 136.129 1.287 30 40 ADEB COC1(C=O)CCCCC1 39061018 OILCHBAQTQAYTJ-UHFFFAOYSA-N 142.198 1.535 30 40 ADEB in-vitro C#CCn1cnc(-c2ccccc2)c1N 47843932 CPLYVZILXKPOIS-UHFFFAOYSA-N 197.241 1.766 30 40 ADEB Cc1cc(N(C)C)ncc1/C=N/O 72223095 VCHFXTWZQCYHRF-IZZDOVSWSA-N 179.223 1.264 30 40 ADEB N#CCN1CCOc2ccc(F)cc21 75883430 ZGFGKIWEQFNEOR-UHFFFAOYSA-N 192.193 1.548 30 40 ADEB C=CCn1cc([C@@H](N)C2CC2)cn1 95093952 WZYZTLJPCOLRHT-JTQLQIEISA-N 177.251 1.479 30 40 ADEB O=C1C(F)=C(O)CC[C@@H]1F 953113936 FKHQPVAUMQUAKD-VKHMYHEASA-N 148.108 1.427 30 40 ADEB CC(=O)Nc1c(C)cc(C#N)cc1C#N 345646 NVNVNIBRGHBIHW-UHFFFAOYSA-N 199.213 1.697 30 40 ADEB C=C(C)CC#N 1635623 OIQDAVBXDLGCID-UHFFFAOYSA-N 81.118 1.476 30 40 ADEB O/N=C/c1ccco1 8579610 UYTMLDBQFLIQJA-GQCTYLIASA-N 111.100 1.088 30 40 ADEB in-vitro C#C[C@]1(O)CCN(C(C)(C)C)C[C@H]1C 13510779 ULFVSNXPAQBNDD-PWSUYJOCSA-N 195.306 1.491 30 40 ADEB N#Cc1cccc2c1OCC[C@H]2N 16082981 JWNDDVGDICTHTE-SECBINFHSA-N 174.203 1.341 30 40 ADEB C1CCC(OC[C@@H]2CO2)C1 21948468 MWEMVOWDVQAKHC-MRVPVSSYSA-N 142.198 1.344 30 40 ADEB C=CCNC(=O)Cc1c(C)noc1C 39969221 UFMDPBIZZNJYOR-UHFFFAOYSA-N 194.234 1.136 30 40 ADEB COC(=O)C1CCC(C#N)CC1 75555234 CKMQWNDVUWBSKV-UHFFFAOYSA-N 167.208 1.489 30 40 ADEB CC1(C#N)CCC(O)CC1 84426133 FMNOPHVZUCKHFN-UHFFFAOYSA-N 139.198 1.451 30 40 ADEB in-vitro CC(=O)C(CCC#N)C(C)=O 100501723 IPCFNMNFKCSYJG-UHFFFAOYSA-N 153.181 1.084 30 40 ADEB O/N=C(Cl)\C(Cl)=N/O 103555587 KTQVJAPIQPIIPF-IJIVKGSJSA-N 156.956 1.039 30 40 ADEB CC1(C)[C@H]2CC[C@@]1(C(=O)O)/C(=N/N)C2 217614393 VBNBJQDYGSFMMN-FGWRTQPSSA-N 196.250 1.212 30 40 ADEB CCCn1c(C#N)ccc1CCOC 226030255 BBRRHENBWPCKDC-UHFFFAOYSA-N 192.262 1.959 30 40 ADEB ON=C1Cc2ccccc21 245240218 OVIYFIMFUZOTLR-UHFFFAOYSA-N 133.150 1.421 30 40 ADEB N#C[C@H]1CC1(Cl)Cl 2145217 IJLYMTQCOCSZAM-GSVOUGTGSA-N 135.981 1.704 30 40 ADEB CS/C(C)=N/O 4787616 TYEVWCPZVQACAE-ONEGZZNKSA-N 105.162 1.157 30 40 ADEB C=CCC#CCOCCC#N 5377193 DRVPQGUVJNUDLA-UHFFFAOYSA-N 149.193 1.496 30 40 ADEB O/N=C\Nc1cccc2nonc12 15909741 CKIMVAXCZRYNJD-UHFFFAOYSA-N 178.151 1.052 30 40 ADEB N#C[C@@H](CO)Cc1cccc(F)c1 63064120 HMIWFTHIFQYMFK-VIFPVBQESA-N 179.194 1.500 30 40 ADEB Cc1c(N)ccc(C#N)c1F 95924632 GTAKXKONKSMWLZ-UHFFFAOYSA-N 150.156 1.588 30 40 ADEB in-vitro Fc1ccc2c(c1)[C@H]1O[C@@H]1C2 100235031 HOAZYOIJZQWYEB-RKDXNWHRSA-N 150.152 1.822 30 40 ADEB Cn1cnc2c(C#N)nc(Cl)cc21 116715257 LQHKBWMDRJSRJZ-UHFFFAOYSA-N 192.609 1.493 30 40 ADEB CCC(=O)C1(C#N)CC1 148897008 FSRYENRVXNRDHD-UHFFFAOYSA-N 123.155 1.269 30 40 ADEB CC1(C)[C@]2(C)CC[C@@]1(C#N)[C@H](O)[C@H]2O 252486985 QQUXIOXOVHYTLZ-YJFSRANCSA-N 195.262 1.058 30 40 ADEB COc1ccc(O)c(C#N)c1C#N 1613637 DEDIVRYSGQHFIA-UHFFFAOYSA-N 174.159 1.144 30 40 ADEB CCOC(=O)[C@@](F)(C#N)[C@H](C)CC 1736181 UPAFNFMDWWFPHD-VXNVDRBHSA-N 187.214 1.827 30 40 ADEB c1ccc([S+]2CCCC2)nc1 4100115 JNUOHHGXTGSVRF-UHFFFAOYSA-N 166.269 1.853 30 40 ADEB CCC#C[C@H](O)CC(C)C 5227633 YBGQRUFRRPFNKW-VIFPVBQESA-N 140.226 1.807 30 40 ADEB N=C(N)/N=C/c1ccc(Cl)cc1 16400313 CJIZPQZQHUZICH-LFYBBSHMSA-N 181.626 1.652 30 40 ADEB COc1cccc(/C=N\O)c1 16981594 VDCBJAPSEUTPTQ-TWGQIWQCSA-N 151.165 1.503 30 40 ADEB N#C[C@]1(N)CCOc2ccccc21 19275390 SIYWOPPXFFTVMY-SNVBAGLBSA-N 174.203 1.147 30 40 ADEB COc1cc(C)ccc1/C=N/O 20154475 ZLQWAGJQEKZUKC-UXBLZVDNSA-N 165.192 1.812 30 40 ADEB CC[C@H](CO)Nc1ccc(C#N)cn1 35118660 QZAZKGUMAAWNHG-SECBINFHSA-N 191.234 1.136 30 40 ADEB CN[C@@H](C)c1cccc(C#N)c1 37184198 FZFYFVXVHIGBJC-QMMMGPOBSA-N 160.220 1.839 30 40 ADEB in-vitro COC(=O)[C@@H](C#N)c1ccccc1C 49806360 KOCWSGMEIMMVBG-JTQLQIEISA-N 189.214 1.775 30 40 ADEB COC(=O)c1cc(C#N)ccc1C#N 77011504 BVUXZERFSVCPBC-UHFFFAOYSA-N 186.170 1.217 30 40 ADEB N#CC1(CN2CCOCC2)CCC1 85390617 HRZMCNCYDGKDJN-UHFFFAOYSA-N 180.251 1.012 30 40 ADEB O=CC(C=O)c1cc(F)cc(F)c1 100000574 CMXQLSBYVLYHDM-UHFFFAOYSA-N 184.141 1.446 30 40 ADEB in-vitro C=CC[C@H](O)/C=C/C(=O)OCC 199532250 XTKYAYJJXKHOQS-CZEYKFRCSA-N 170.208 1.043 30 40 ADEB CCOC(=O)C[C@H]1CC[C@H](C=O)CC1 584603026 GLZDYBZMASBYRA-MGCOHNPYSA-N 198.262 1.945 30 40 ADEB N#CCCNC(=O)Nc1ccccc1 1679715 OAEZUJCBJHUAQW-UHFFFAOYSA-N 189.218 1.722 30 40 ADEB CCC/C=C\C(C)=O 12358878 JHHZQADGLDKIPM-WAYWQWQTSA-N 112.172 1.932 30 40 ADEB CCOC(C#CC1CC1)OCC 12406192 WOSJTIAXBXVXLF-UHFFFAOYSA-N 168.236 1.799 30 40 ADEB C=CCNC(=O)Cc1cccc(N)c1 20185879 FBQXGEYDDFGCAX-UHFFFAOYSA-N 190.246 1.114 30 40 ADEB CCc1ccnc(C#N)c1 34304644 WSIWRNNXMDBVGX-UHFFFAOYSA-N 132.166 1.516 30 40 ADEB in-vitro CCO[P@@](C)(=O)CC[C@@H](N)C#N 40456565 YVCPVGCJBLPBPU-JMCQJSRRSA-N 190.183 1.172 30 40 ADEB CC(C)=N/N=C(\N)c1ccccc1 59497949 UMKRDFPTELBTET-UHFFFAOYSA-N 175.235 1.788 30 40 ADEB N#C[C@@H]1CCC[C@H](CC(=O)O)C1 74336658 ZUHZXCWLAYQRPX-JGVFFNPUSA-N 167.208 1.791 30 40 ADEB O=CCC1CCC1 78675850 GBTLVTGTSKWGCQ-UHFFFAOYSA-N 98.145 1.376 30 40 ADEB CCCCCC/C=C\C(N)=O 86047323 PRCOWBGHTCNVDZ-FPLPWBNLSA-N 155.241 1.998 30 40 ADEB C[C@@]12CO[C@]3(C#N)C(=O)[C@]1(C)CC[C@H]23 100746576 UVYIEJBOTUVLOT-PXIYARARSA-N 191.230 1.284 30 40 ADEB C/C(=N/O)[C@]1(C)CC=CC[C@@H]1CO 103060031 IYPIPQDPNQYIIH-ITYVAHBBSA-N 183.251 1.801 30 40 ADEB N#CC[C@H]1CC[C@@H](N)C1 104586074 MXDKDPXBTLQXNF-RNFRBKRXSA-N 124.187 1.027 30 40 ADEB CN1[C@H]2CC[C@H]1CC(OC[C@H]1CO1)C2 109687424 FCNOKGVSFUNMSU-QXEWZRGKSA-N 197.278 1.027 30 40 ADEB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2[N+](=O)[O-] 8617582 SYWPFFHYANKVSU-NYNCVSEMSA-N 197.234 1.657 30 40 ADEB Cc1nn(-c2ccccn2)c(N)c1C#N 8715043 XLOQMXJTYDJYSJ-UHFFFAOYSA-N 199.217 1.030 30 40 ADEB c1csc([C@@H]2CO2)c1 19257652 KTRZJULHTZAXIS-YFKPBYRVSA-N 126.180 1.819 30 40 ADEB C#CC[C@H](O)c1cccnc1 39418754 VXYZPCARVIBTEF-VIFPVBQESA-N 147.177 1.138 30 40 ADEB N#CC[C@@H]1CN2CCC1CC2 45221771 CWWJZNKYUYUNNW-SECBINFHSA-N 150.225 1.242 30 40 ADEB CCCNc1ccc(/C=N/O)cn1 72225211 PYWSNHQEXLEWNS-KPKJPENVSA-N 179.223 1.712 30 40 ADEB CCC/C(C)=N\CCCO 104114608 ATGBKRVHMORQBX-HJWRWDBZSA-N 143.230 1.630 30 40 ADEB COc1nn(C)c2cc(C#N)ccc12 225772906 ANRCENRRXXGNSO-UHFFFAOYSA-N 187.202 1.454 30 40 ADEB CCCCOc1c(N)cc(C#N)n1C 225873947 RXZRHWLAXKXBHK-UHFFFAOYSA-N 193.250 1.658 30 40 ADEB N#C[C@H]1CNC[C@H]1c1ccccc1F 259678058 LDEHKKKJPDDYKF-WCBMZHEXSA-N 190.221 1.652 30 40 ADEB C=CCCCN1C(=O)CCCC1=O 1613282 YDWPJSWVNSNZQW-UHFFFAOYSA-N 181.235 1.492 30 40 ADEB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2[N+](=O)[O-] 1631212 SYWPFFHYANKVSU-XSSZXYGBSA-N 197.234 1.657 30 40 ADEB C[N+](C)=Cc1c[nH]c2ccccc12 1714061 YUUSWLGWHHUVBY-UHFFFAOYSA-O 173.239 1.859 30 40 ADEB CCC#CCN(CC)CC 2022337 GLYRYDQBPLDITK-UHFFFAOYSA-N 139.242 1.742 30 40 ADEB CC1=CC(C)=NC(=O)[C@@H]1C#N 4261775 HHKIUQXKJVEGLZ-SSDOTTSWSA-N 148.165 1.074 30 40 ADEB CC(=O)/C(=C\c1ccccc1)[N+](=O)[O-] 5225708 OYRPMZZLRMIPOM-JXMROGBWSA-N 191.186 1.893 30 40 ADEB CCC(=O)N(O)C(C)(C)C 5497117 AVHOCNYIQRIQSN-UHFFFAOYSA-N 145.202 1.413 30 40 ADEB Cc1nncc(N=[N+]=[N-])n1 8383094 XFOMXTBQHBONHG-UHFFFAOYSA-N 136.118 1.122 30 40 ADEB CC(=O)/C(C)=C\O 17129866 GRYBUZVQFHGFHA-ARJAWSKDSA-N 100.117 1.037 30 40 ADEB in-vitro CC(C)(C#N)CCCC(=O)O 17623292 ZPQGZTKRYISTFS-UHFFFAOYSA-N 155.197 1.791 30 40 ADEB COc1ccc2c(c1)C[C@@H](C=O)CO2 20442251 DYHXFAJTGNWESY-QMMMGPOBSA-N 192.214 1.445 30 40 ADEB C=C[C@@H](N)C(C)C 38250862 QOKTTWTYXHGNCZ-ZCFIWIBFSA-N 99.177 1.156 30 40 ADEB C#CC[C@](C)(O)c1cccc(OC)c1 63076741 HPULPOURBLHBDW-LBPRGKRZSA-N 190.242 1.926 30 40 ADEB CC(=N/N=C(C)/C=N/O)/C(C)=N/O 225621305 JMJUFCQVHDJAIV-CGHUPPQJSA-N 184.199 1.133 30 40 ADEB CC(C)[C@H]1CCCCN1C[C@H]1CO1 242649332 SBHSAOHTBRBYPS-WDEREUQCSA-N 183.295 1.896 30 40 ADEB C#C[C@H]1CCO[C@H]1C(F)(F)F 575424083 VKQYPQNAMKEUJL-NTSWFWBYSA-N 164.126 1.587 30 40 ADEB CCN(CC)C[C@H]1OC1(C)C 586500 UQZHUGUDCDTJNK-MRVPVSSYSA-N 157.257 1.506 30 40 ADEB N#C[C@H]1CC(F)(F)C1(F)F 2168360 GSOKLACBKZQEAW-GSVOUGTGSA-N 153.078 1.800 30 40 ADEB in-vitro CC1(C)OC[C@H](CCCC#N)O1 8700009 WBUXGNPHKATBOR-QMMMGPOBSA-N 169.224 1.832 30 40 ADEB C#CCNC(=O)NCc1ccccc1 8708769 FHCYSUZKPOUSDP-UHFFFAOYSA-N 188.230 1.119 30 40 ADEB CC(=O)[C@H](C#N)c1cccs1 22126417 GUWIAASMRJRPAM-ZETCQYMHSA-N 165.217 1.944 30 40 ADEB CC(=O)Nc1cccc(F)c1C#N 36139128 YFVFTRGWSNJEMC-UHFFFAOYSA-N 178.166 1.656 30 40 ADEB CC(F)(F)COC[C@H]1CO1 96111276 OBCLXRJVWBAEFA-YFKPBYRVSA-N 152.140 1.057 30 40 ADEB O/N=C/c1cnc2ccccn12 100084307 DCWZJRTZWBDVHB-UXBLZVDNSA-N 161.164 1.142 30 40 ADEB in-vitro CC1(C)[C@@H]2C/C(=N/O)[C@](C)(O)[C@H]1C2 103583055 MFPCIFGOPFVBDU-GJVBRSLCSA-N 183.251 1.634 30 40 ADEB CCC[C@](O)(CC)/C(C)=N\O 104200796 YDQKBKXXMMIUJV-XZZQCUQZSA-N 159.229 1.778 30 40 ADEB COCCCn1c(C)ccc1C#N 223746573 CSTWCJZMWHNJRN-UHFFFAOYSA-N 178.235 1.705 30 40 ADEB CC1(C)C(=O)C(=Cc2ccco2)C1=O 1628713 JGCDUDVBAZIFLD-UHFFFAOYSA-N 190.198 1.841 30 40 ADEB N#CCn1ccc(C(F)(F)F)n1 2537523 AQADPWZHQLIOPU-UHFFFAOYSA-N 175.113 1.425 30 40 ADEB O/N=C/c1ccc(-n2cccn2)cc1 12505742 HKBDXDPAXSDIBA-XYOKQWHBSA-N 187.202 1.680 30 40 ADEB in-vitro OCC/N=C/c1cccs1 18045221 AOGCQBKKYRCRQY-SOFGYWHQSA-N 155.222 1.159 30 40 ADEB Fc1ccccc1[C@H]1CO1 19730647 YZPBMJZGHIBDAM-MRVPVSSYSA-N 138.141 1.897 30 40 ADEB in-vitro C#C[C@@H](O)Cc1ccccc1 21998486 OCGGBKUCKYBJSC-SNVBAGLBSA-N 146.189 1.223 30 40 ADEB in-vitro C/C(=N\O)c1scnc1C 32627308 CVPHKJGYQNSBBU-VMPITWQZSA-N 156.210 1.650 30 40 ADEB C#CCNC(=O)C(CC)CC 41637138 GLZLWRSUYSPPRQ-UHFFFAOYSA-N 153.225 1.172 30 40 ADEB in-vitro C[C@H](C#N)OCC(F)(F)F 43522500 LGOMXOJDMYRJJI-SCSAIBSYSA-N 153.103 1.477 30 40 ADEB in-vitro C#CCNC(=O)N1C[C@@H](C)CC[C@H]1C 97010165 UDEIDNDUILORBQ-VHSXEESVSA-N 194.278 1.450 30 40 ADEB C=C1C[C@@H]2NC(=O)[C@@H]3[C@@H]2C=CC=C[C@@H]13 104281084 WWFCRZNFQFJGGI-VLEAKVRGSA-N 187.242 1.419 30 40 ADEB N#CC(C#N)=NNc1ccccc1F 2168607 SDNFYXHVPYJZNC-UHFFFAOYSA-N 188.165 1.641 30 40 ADEB C[C@H](C#N)Cn1cccn1 4290998 YABQNVUEYPPHEH-SSDOTTSWSA-N 135.170 1.043 30 40 ADEB N#CCCNCc1ccncc1 19851867 YBWTXEJAEKEKRW-UHFFFAOYSA-N 161.208 1.085 30 40 ADEB in-vitro C=CCNCc1cccc(O)c1 19875990 VWYWGDWAXDDFSY-UHFFFAOYSA-N 163.220 1.668 30 40 ADEB O=C[C@H]1COc2ccccc21 24323061 UYKRFVFZLRLLKA-ZETCQYMHSA-N 148.161 1.362 30 40 ADEB CCC[C@@]1(C)CO1 32152729 FFXMEOKFDOVSGT-LURJTMIESA-N 100.161 1.575 30 40 ADEB N#Cc1ccc2cc[nH]c(=O)c2c1 33358950 HGGJDPGZCATJNC-UHFFFAOYSA-N 170.171 1.400 30 40 ADEB N#CC(=N)C(Cl)(Cl)Cl 104512748 IPMQOHUWDPGFKO-UHFFFAOYSA-N 171.414 1.900 30 40 ADEB C=C1CCSC1 117640012 HYAAZWJMWVJCNF-UHFFFAOYSA-N 100.186 1.680 30 40 ADEB N#CC1(c2ccc3c(c2)OCO3)CC1 1721078 VWWFPPDVEFZZCF-UHFFFAOYSA-N 187.198 1.970 30 40 ADEB in-vitro CCOc1ccccc1OCC#N 11834391 RYGLXLASOOYKGS-UHFFFAOYSA-N 177.203 1.988 30 40 ADEB in-vitro O=C1C(O)=CC(=O)c2c(O)cccc21 13687963 WQASGOZUYRFMDF-UHFFFAOYSA-N 190.154 1.213 30 40 ADEB biogenic,in-vitro N#C[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C#N 18190180 DJNPQHBMESQZIP-SPJNRGJMSA-N 144.177 1.472 30 40 ADEB CC[C@@H](C)C(=O)CC#N 20385325 XWIHHAWAPXYFOX-ZCFIWIBFSA-N 125.171 1.515 30 40 ADEB C[C@@H]1CCC(=O)[C@@H](C=O)C1 34330388 ITPAXHMRAZLLJP-RNFRBKRXSA-N 140.182 1.191 30 40 ADEB C#CCn1ccnc1CC 42420126 MXIPOAISZOJGDX-UHFFFAOYSA-N 134.182 1.079 30 40 ADEB in-vitro C[C@H](C=O)C1CCC1 78237072 ODYLHYMYWNXZFD-ZCFIWIBFSA-N 112.172 1.622 30 40 ADEB Cc1ccsc1CC=O 82954680 AKJVVJWLWFOLJI-UHFFFAOYSA-N 140.207 1.798 30 40 ADEB CC[C@](C)(C#N)OC 85090951 NLLQZBUBGKURMJ-ZCFIWIBFSA-N 113.160 1.325 30 40 ADEB in-vitro N#Cc1ccc(F)c(Cl)n1 88189787 VUSYSYRCOXKZOC-UHFFFAOYSA-N 156.547 1.746 30 40 ADEB CC(=O)/C=C/N1CCCCCC1 96180990 HCSNZKJQDOFMQG-RMKNXTFCSA-N 167.252 1.965 30 40 ADEB C[C@@]12CC[C@@H]1C(=N\O)/C2=N\O 104374209 VWVPJKROBBBABP-LMMKNPOKSA-N 154.169 1.077 30 40 ADEB C[C@H](Oc1cccc(F)c1)[C@@H]1CO1 165960076 TUKPVZIGSKUPJJ-XVKPBYJWSA-N 182.194 1.992 30 40 ADEB Cc1c([N+](=O)[O-])ccc(F)c1C#N 260663681 VTNZLCRGZDPZMX-UHFFFAOYSA-N 180.138 1.914 30 40 ADEB Cc1cc(C)c(C#N)c(N2CCC2)n1 306941715 DFCYHIMBCKUSES-UHFFFAOYSA-N 187.246 1.780 30 40 ADEB N#CCCOCCSCCC#N 1577232 CTMLAYSMVIDZBU-UHFFFAOYSA-N 184.264 1.564 30 40 ADEB N#Cc1scc2c1OCCO2 5177775 HSQAPDOVCIFQCU-UHFFFAOYSA-N 167.189 1.391 30 40 ADEB in-vitro C=C(Cl)CC#CC(C)(C)O 5379409 HSXWYVFYDIOMDP-UHFFFAOYSA-N 158.628 1.903 30 40 ADEB C#CCN1C(=O)Cc2ccccc21 12361983 FWTULBPAQCKTLY-UHFFFAOYSA-N 171.199 1.209 30 40 ADEB C[C@H]1CC(=O)C=C(O)C1 17744576 MNOUUYHZNVGKSQ-RXMQYKEDSA-N 126.155 1.427 30 40 ADEB N#Cc1ccc(N2CCCC2)nc1 19804360 WFAQYYDUKHLUBV-UHFFFAOYSA-N 173.219 1.553 30 40 ADEB in-vitro N#C[C@H](N)c1cc(F)ccc1F 37225756 KHFQZWKSHNKHJN-QMMMGPOBSA-N 168.146 1.488 30 40 ADEB C[C@@H](C#N)CC(=O)OC(C)(C)C 95347534 TYJGJGPXDWBTFW-SSDOTTSWSA-N 169.224 1.878 30 40 ADEB in-vitro Cc1csc(/C(C#N)=N/O)n1 100146987 CHOVGJJHNHSEPT-WEVVVXLNSA-N 167.193 1.153 30 40 ADEB C=C1C=CC(NC(=S)NC)=CC1 4671469 CDZHLESVJGISOV-UHFFFAOYSA-N 180.276 1.480 30 40 ADEB N#Cc1cc2c(cc1[N+](=O)[O-])OCO2 12428261 VNGWPNXSSADQKK-UHFFFAOYSA-N 192.130 1.195 30 40 ADEB O/N=C\CCC/C=N\O 18137813 AVRPCDNPQAKCNP-PEPZGXQESA-N 130.147 1.077 30 40 ADEB C#CCNC(=O)/C=C/c1ccc(C)o1 40162177 LOJZJBIZTVDWDM-VOTSOKGWSA-N 189.214 1.351 30 40 ADEB N#CCc1ccc(OCCN)cc1 50442777 AVLYOUOURMHIHZ-UHFFFAOYSA-N 176.219 1.090 30 40 ADEB in-vitro CN(C)C[C@@H]1CCCC/C1=N/O 102933795 YGWRTJQWKSOLCF-HHHOFRBGSA-N 170.256 1.568 30 40 ADEB CO/N=C1\C[C@@H]2CC[C@H]1[C@@H]2C(=O)O 217899005 BCVZNUBKLMBCHT-ZYOIAIRWSA-N 183.207 1.120 30 40 ADEB C=C(C)CS(=O)(=O)c1ccccn1 478208 VGOOYJUBQIDSAX-UHFFFAOYSA-N 197.259 1.431 30 40 ADEB C=CCNc1nc(N)sc1C#N 4411964 LQXXOADSVVSDHP-UHFFFAOYSA-N 180.236 1.195 30 40 ADEB N#C[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1CCCN 5062811 XTVTXBQGIUPBKR-VPOLOUISSA-N 178.279 1.911 30 40 ADEB C=CCNC(=O)c1cc(C)ccc1O 19836607 RIKSUWHYLGLRDH-UHFFFAOYSA-N 191.230 1.616 30 40 ADEB C=CCN(CC=C)C[C@H]1CCCN1 20071208 DRPSEDGRSOVJOP-LLVKDONJSA-N 180.295 1.412 30 40 ADEB CC(C)(C=O)N1CCCCCC1 36138774 AMKWQKNBGCEUBN-UHFFFAOYSA-N 169.268 1.840 30 40 ADEB CN1C[C@@H](C#N)Oc2ccccc21 39306684 FTMJGTMFOINFNI-MRVPVSSYSA-N 174.203 1.407 30 40 ADEB CCOc1ccc(C#CC(=O)O)cc1 41204942 RQBPXPBSWJNRBL-UHFFFAOYSA-N 190.198 1.521 30 40 ADEB COC(=O)c1c(F)cc(C#N)cc1F 71244701 JNWKZRDYQQSUFZ-UHFFFAOYSA-N 197.140 1.623 30 40 ADEB C[C@@H]1CC[C@H](C=O)C1 79165990 CFABTXHHYMKPEQ-RQJHMYQMSA-N 112.172 1.622 30 40 ADEB in-vitro C#CCNc1ccnc(CC)n1 96528746 WJYQEOJREFCJLR-UHFFFAOYSA-N 161.208 1.084 30 40 ADEB CC1=C(O)CCC1=O 100040574 MAIUFLILEAIYBX-UHFFFAOYSA-N 112.128 1.181 30 40 ADEB C/C(=N\O)c1cccc(N)c1 100950807 LHVHZPGARRZDCY-UXBLZVDNSA-N 150.181 1.467 30 40 ADEB C=CCNC(=O)SCC 1583570 ZTJKADSGFILDSU-UHFFFAOYSA-N 145.227 1.635 30 40 ADEB CCOC(=O)[C@H](C)ON=C(C)C 5832704 YXSVQLSROJMFIP-ZETCQYMHSA-N 173.212 1.350 30 40 ADEB CCC#COCC 12418183 NUXCHNORRRTFCY-UHFFFAOYSA-N 98.145 1.394 30 40 ADEB N#Cc1ccccc1-c1ncc[nH]1 13546080 UFUFDOWINMRDGT-UHFFFAOYSA-N 169.187 1.948 30 40 ADEB NC(N)N/N=C/CCC1CCCCC1 19326037 GYNZTVSLAPLAIE-MDWZMJQESA-N 198.314 1.123 30 40 ADEB Cc1ccc2c(c1)C(=O)C(O)=CC2=O 36420222 DOVXOBBHHJNXJH-UHFFFAOYSA-N 188.182 1.816 30 40 ADEB CCOC(=O)c1csc(C#N)n1 39123377 VHLBZJZBQKFRBZ-UHFFFAOYSA-N 182.204 1.191 30 40 ADEB Cc1cnc2cc(C#N)ccn12 83269052 NPXDHARGEFFOLL-UHFFFAOYSA-N 157.176 1.514 30 40 ADEB CCOC(=O)[C@@H]1O[C@]1(CC)C(C)C 84324493 BJQUIMORMAIKAU-WCBMZHEXSA-N 186.251 1.753 30 40 ADEB C#CCN1CCC(C)(C)C1 85697234 OKDJNJPPTSSTMK-UHFFFAOYSA-N 137.226 1.352 30 40 ADEB C1=C[C@@H]2C[C@@H]1[C@@H]([C@@H]1CO1)C2 100210532 OPRBIXRROSYFNV-HXFLIBJXSA-N 136.194 1.597 30 40 ADEB C(=N/c1nnc[nH]1)\c1ccccc1 3178303 RVXGGSBRFNEABA-UXBLZVDNSA-N 172.191 1.555 30 40 ADEB Cc1nsc(C)c1C#N 3637495 QOZDOEBUNQWUKA-UHFFFAOYSA-N 138.195 1.632 30 40 ADEB in-vitro C=CCOC[C@H]1CO[C@@](C)(CC)O1 5337266 ZTSUTPAUKYZUKU-VHSXEESVSA-N 186.251 1.731 30 40 ADEB C=CCN(CC=C)CCCCN 20071226 PTITXFQECUVTQQ-UHFFFAOYSA-N 168.284 1.399 30 40 ADEB CC(C)(C)C#CCNC(C)(C)CO 22173396 APQXRXJRRJVTSD-UHFFFAOYSA-N 183.295 1.396 30 40 ADEB Cc1cccc(Cn2cnc(C#N)n2)c1 40034696 NBECLGXADIOCES-UHFFFAOYSA-N 198.229 1.507 30 40 ADEB CCC[C@@H]1CCC(=O)[C@@H](C=O)C1 43651620 AVRHHWKLNFCJBG-RKDXNWHRSA-N 168.236 1.971 30 40 ADEB N#Cc1cc(C#N)cc(C(=O)O)c1 95764049 PSGADGLETMZWOY-UHFFFAOYSA-N 172.143 1.128 30 40 ADEB CCN(/C=N/c1ncnn1CC)CC 103615468 DZEKDECDADCJEJ-DHZHZOJOSA-N 195.270 1.300 30 40 ADEB CN(C)/N=C1\CC(=O)CC(C)(C)C1 104183847 RNRAVVKLVZUPOT-DHZHZOJOSA-N 182.267 1.683 30 40 ADEB COc1ccc([C@H](CC#N)NN)cc1 104563463 WRTONKHMKMADCL-JTQLQIEISA-N 191.234 1.113 30 40 ADEB N#Cc1nccc2cnccc12 238570698 RARXAMKXXAUEBG-UHFFFAOYSA-N 155.160 1.501 30 40 ADEB C=C1CCC(NC(=O)COCC)CC1 669615431 ZQFHOURIEWASKG-UHFFFAOYSA-N 197.278 1.638 30 40 ADEB C=C1C(=O)O[C@H]2C=CCCC[C@@H]12 1573320 XOJYIVGHNWZTBH-IUCAKERBSA-N 164.204 1.824 30 40 ADEB C=C(C)CC(C)(C)O 2579182 YYWMKLMWCPTKDJ-UHFFFAOYSA-N 114.188 1.724 30 40 ADEB C/N=C(/NC)c1cccc(Cl)c1 4014047 VINWVQFEQKMIRU-UHFFFAOYSA-N 182.654 1.936 30 40 ADEB C/C(=N\O)[C@@]1(C)CC=CC[C@@H]1CO 12417360 IYPIPQDPNQYIIH-DBUSQJFRSA-N 183.251 1.801 30 40 ADEB CCc1[nH]nc2c1/C(=N\O)CCC2 18043389 AHBUGPSNJPVRFM-WQLSENKSSA-N 179.223 1.487 30 40 ADEB Cc1ccn(C(C)C)c(=O)c1C#N 49805341 MWHNPTIATURVEM-UHFFFAOYSA-N 176.219 1.609 30 40 ADEB CN(C)/C=C/C(=O)C(C)(C)C 63110876 AOJPVISQKIUQMZ-VOTSOKGWSA-N 155.241 1.677 30 40 ADEB in-vitro N#Cc1ccc2c(c1)OCCN2 84766738 KUAQDDWUSDXYKD-UHFFFAOYSA-N 160.176 1.363 30 40 ADEB in-vitro CCO/C(O)=C/C(C)=O 100177521 PSOFTRCDXYFIIV-GQCTYLIASA-N 130.143 1.011 30 40 ADEB O/N=C1/CCC[C@@H]1N1CCCC1 100964912 UBZPZSFIGLWBCV-CUQRQBARSA-N 168.240 1.465 30 40 ADEB C/N=C(/C#N)c1ccccc1 104265336 BSAIGPISPNGPDN-LUAWRHEFSA-N 144.177 1.629 30 40 ADEB C[S@](=O)CCCCCC#N 221675447 APPYODZCSQLIJT-JTQLQIEISA-N 159.254 1.449 30 40 ADEB biogenic,in-vitro N#Cc1ccc(/C=N/n2cnnc2)cc1 1383707 UUWAPZBXKSBICU-MKMNVTDBSA-N 197.201 1.032 30 40 ADEB C[C@@]12CCC(=O)C=C1CCC[C@@H]2O 5124613 KLAHBFOZHSNBDV-WDEREUQCSA-N 180.247 1.827 30 40 ADEB N#Cc1ccc(N=S=O)cc1 5328496 MIVBQKHQYGCXHL-UHFFFAOYSA-N 164.189 1.586 30 40 ADEB C[C@](N)(C#N)c1ccccc1 13356637 ZXIXBPGNGUZOBB-VIFPVBQESA-N 146.193 1.384 30 40 ADEB [N-]=[N+]=Nc1nc(N)nc(N=[N+]=[N-])n1 13763906 SYASILRSRBNUBC-UHFFFAOYSA-N 178.119 1.337 30 40 ADEB CCCc1[nH]nc2c1/C(=N\O)CCC2 18246709 FWIRYZNNRIVXIU-LCYFTJDESA-N 193.250 1.877 30 40 ADEB CCOC(CCCC=O)OCC 22057207 UESDQYPGTJOMCU-UHFFFAOYSA-N 174.240 1.755 30 40 ADEB in-vitro N#Cc1cccc2c(C=O)c[nH]c12 35635612 WFXZKENGRJYLOG-UHFFFAOYSA-N 170.171 1.852 30 40 ADEB in-vitro C[C@@H]1CCc2[nH]c(=O)c(C#N)cc2C1 43404454 HAKGMNDLRXMAOH-SSDOTTSWSA-N 188.230 1.371 30 40 ADEB in-vitro CCc1ccc(/C=N/O)o1 61940238 HIMNXJAVIZINRN-VMPITWQZSA-N 139.154 1.650 30 40 ADEB CCCc1nn(CCC)c(N)c1C#N 87503578 CDZLDYJOPKXROO-UHFFFAOYSA-N 192.266 1.699 30 40 ADEB N#Cc1ccc(CN)nc1Cl 95097561 HNBIHYWWASEANI-UHFFFAOYSA-N 167.599 1.065 30 40 ADEB O=CCC(=O)c1ccccc1 95531993 HCSDAMGBOVWGEO-UHFFFAOYSA-N 148.161 1.458 30 40 ADEB O=C1CCCC/C1=C/O 100054082 ORTWDKQPXZLPCA-WAYWQWQTSA-N 126.155 1.571 30 40 ADEB Cc1cccc([C@@H]2CNC[C@@H]2C#N)c1 238510382 WBCSPIKDSWZQEO-RYUDHWBXSA-N 186.258 1.822 30 40 ADEB CSCCCC#N 6019704 JPWPMBYFDCHLKL-UHFFFAOYSA-N 115.201 1.653 30 40 ADEB in-vitro CNCCOc1ccc(C#N)cc1 20361052 QOAIHYNHZDYCBD-UHFFFAOYSA-N 176.219 1.156 30 40 ADEB O=C[C@H]1CCCCS1 34195596 ZGWNEOWXEUXNHC-ZCFIWIBFSA-N 130.212 1.471 30 40 ADEB C#CCOc1ccc(CN)cc1 37698876 VUVHYJKFIRKPJR-UHFFFAOYSA-N 161.204 1.157 30 40 ADEB in-vitro O/N=C(\Br)C(F)(F)F 39593458 JFRPJKPEZUJXMR-XFSBKJJWSA-N 191.934 1.731 30 40 ADEB C[C@@H](S)C(=O)OC(C)(C)C 85493718 LPVTUVQARHJGJL-RXMQYKEDSA-N 162.254 1.646 30 40 ADEB in-vitro CN1c2ccccc2CC[C@H]1C=O 96515740 OWTUGEIBYRLGNV-JTQLQIEISA-N 175.231 1.637 30 40 ADEB CC1(C)[C@@H]2C[C@@H]1C/C(=N\O)[C@]2(C)O 101200635 MFPCIFGOPFVBDU-WCPABZQISA-N 183.251 1.634 30 40 ADEB Cc1nc(N)nc(CC(C)C)c1C#N 223696882 HEQAUTGBOVVRDZ-UHFFFAOYSA-N 190.250 1.437 30 40 ADEB C=CCOc1ccc(CO)cc1OC 2330884 FNSLUZHVYUWUGY-UHFFFAOYSA-N 194.230 1.752 30 40 ADEB C=CCNC(=O)c1c(C)noc1C 3105224 QFSRNVDWILECJD-UHFFFAOYSA-N 180.207 1.207 30 40 ADEB N#Cc1cccc(/C=C\C(=O)O)c1 4530123 WEYFZKRRQZYAJI-PLNGDYQASA-N 173.171 1.656 30 40 ADEB CC(C)N(CC#CCN)C(C)C 75172904 KUCWBDYXZADOJG-UHFFFAOYSA-N 168.284 1.067 30 40 ADEB N#Cc1cncnc1C(F)F 95643286 WXBWLEHJIKUVOP-UHFFFAOYSA-N 155.107 1.286 30 40 ADEB in-vitro COC(=O)c1cc(OCC#N)cs1 96511057 UCVDDCLTOZOGSD-UHFFFAOYSA-N 197.215 1.437 30 40 ADEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(N)=O)C2 100261286 NIAXLOCNPHUQEB-KCJUWKMLSA-N 179.263 1.854 30 40 ADEB O=C(O)[C@@]12CC[C@H](C/C1=N\O)C2 217764712 DEDNFXSNQSQNEG-KLEUMELESA-N 169.180 1.091 30 40 ADEB N#C[C@H]1CCCc2cnoc2C1 575424429 LCQKHKPTGZOUMR-ZETCQYMHSA-N 162.192 1.693 30 40 ADEB C=C(C)[C@@H](O)CC(C)C 5454149 HKYNMDHHMMRJGQ-QMMMGPOBSA-N 128.215 1.970 30 40 ADEB N#Cc1cc(N)cc2[nH]ccc12 14982813 FAZCSULILFKNOZ-UHFFFAOYSA-N 157.176 1.622 30 40 ADEB in-vitro CCN(Cc1ccccc1)C[C@H]1CO1 20486408 MAAOLBTXWUVDPE-LBPRGKRZSA-N 191.274 1.907 30 40 ADEB CC(=NN(C)C)c1ccccc1 254402192 KGSVQMBEBWYNLB-UHFFFAOYSA-N 162.236 1.972 30 40 ADEB N#CCSc1nncs1 19847667 RLCARSRZDYCQDX-UHFFFAOYSA-N 157.223 1.154 30 40 ADEB C=CCN(CC=C)C[C@@H]1CCCCN1 20071211 QIXCOEQXDGYSLW-LBPRGKRZSA-N 194.322 1.803 30 40 ADEB COc1nc(C)c(C)c(C)c1C#N 39168475 ZNRQKFPXBDJQRD-UHFFFAOYSA-N 176.219 1.887 30 40 ADEB N#CC1(C=O)CCCC1 88387404 YCIRISUEUQBWTN-UHFFFAOYSA-N 123.155 1.269 30 40 ADEB Cn1nccc1-c1cncc(C#N)c1 575413764 XKVZJGIUGSBRMZ-UHFFFAOYSA-N 184.202 1.354 30 40 ADEB C=CCNC(=S)NC1CCCCC1 1819790 QWNXQNPNWSZTHU-UHFFFAOYSA-N 198.335 1.969 30 40 ADEB CC(=O)Cc1cccc(C#N)c1 2518643 XECXKMQLEFHQHM-UHFFFAOYSA-N 159.188 1.690 30 40 ADEB in-vitro C#C[C@@H](N)c1ccc(Cl)cc1 34621880 FQBCINVPQPLNQO-SECBINFHSA-N 165.623 1.973 30 40 ADEB in-vitro C#Cc1cccc(F)c1C=O 39049673 ABYMBSROVJFPBI-UHFFFAOYSA-N 148.136 1.620 30 40 ADEB CC(C)[C@@H]1C[C@H](C=O)CCO1 75542703 KFXJMCXUMDOSFK-BDAKNGLRSA-N 156.225 1.637 30 40 ADEB in-vitro C#C[C@H](N)c1ccc(N(C)C)cc1 85399481 JXGOSSQMWCWXDR-NSHDSACASA-N 174.247 1.386 30 40 ADEB C=CCn1ccc(Br)n1 95094177 GPVUISADMSOGBO-UHFFFAOYSA-N 187.040 1.832 30 40 ADEB O=CC1(C(F)F)CC1 98209972 FWEZHZHMCZMCFT-UHFFFAOYSA-N 120.098 1.231 30 40 ADEB in-vitro COc1ccc(CC#N)c(C(=O)O)c1 1578015 JCGBCBBOMYVUEQ-UHFFFAOYSA-N 191.186 1.459 30 40 ADEB CC(C)C[C@H](C#N)C(=O)O 1639648 JGUUYTTUQHBFMQ-ZCFIWIBFSA-N 141.170 1.257 30 40 ADEB O/N=C/c1ccc(F)cc1F 2507110 SVCQIVUYSQKNAZ-ONNFQVAWSA-N 157.119 1.773 30 40 ADEB in-vitro N#Cc1ccc(/C=C\[N+](=O)[O-])cc1 12416969 CVWPMONBGNBYCJ-WAYWQWQTSA-N 174.159 1.806 30 40 ADEB COc1ccccc1[C@@H]1CO1 17939499 JAIRKHCPVDKYCX-VIFPVBQESA-N 150.177 1.767 30 40 ADEB in-vitro Cc1ncsc1CC=O 20443398 DAUKAGZEHGMNLL-UHFFFAOYSA-N 141.195 1.193 30 40 ADEB O=CCC[C@H]1CCOC1 35569292 ZQDRYRZNUHALDS-ZETCQYMHSA-N 128.171 1.002 30 40 ADEB in-vitro CCSc1nccnc1C#N 54380607 KEVPXBMDWIPVQH-UHFFFAOYSA-N 165.221 1.460 30 40 ADEB in-vitro C=C(C)CN(CC)Cc1nc(C)no1 58246470 JUETYGKGJRZJNR-UHFFFAOYSA-N 195.266 1.776 30 40 ADEB C#Cc1ccn(CC(F)(F)F)n1 72339521 BUZOZPAPWITWPA-UHFFFAOYSA-N 174.125 1.427 30 40 ADEB CC[C@H]1C[C@@H]1C=O 78326142 PQYXQQVRZALTGG-NTSWFWBYSA-N 98.145 1.231 30 40 ADEB COc1cncc(C#N)c1C 96028567 RDICMIFYFGSXEE-UHFFFAOYSA-N 148.165 1.270 30 40 ADEB O=C1/C(=N\O)Cc2cc(Cl)ccc21 104219901 TYLNZGMSUDZWRB-FLIBITNWSA-N 195.605 1.909 30 40 ADEB CCc1ccc(CCC=O)cc1N 165799403 APHGFEYFAQMUFU-UHFFFAOYSA-N 177.247 1.963 30 40 ADEB C[C@H](OCC1CCCC1)[C@H]1CO1 256049623 ARFGCLQKNUTCMM-WCBMZHEXSA-N 170.252 1.981 30 40 ADEB N#CC(C#N)=NNc1cccc(C#N)c1 54672 HVDCLCJLDCAEQC-UHFFFAOYSA-N 195.185 1.373 30 40 ADEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(N)=O)C2 167313 NIAXLOCNPHUQEB-LDYMZIIASA-N 179.263 1.854 30 40 ADEB CCOC(=O)C1=CC(=O)CC(C)(C)O1 1733671 XNMFBVRJDPJTDH-UHFFFAOYSA-N 198.218 1.201 30 40 ADEB C#CCC#CC 2541500 NJXXWBJAOFKNIR-UHFFFAOYSA-N 78.114 1.033 30 40 ADEB Cc1cc(Cl)c(C#N)cn1 5538877 WAYNDJKNBVJWPH-UHFFFAOYSA-N 152.584 1.915 30 40 ADEB in-vitro C=C(C)CC/C=C/C(=O)O 5601330 POSCMQQIZVFKQI-GQCTYLIASA-N 140.182 1.984 30 40 ADEB C=CCN[C@H](C)C(C)C 19875866 INTSRAIZKCVXDU-MRVPVSSYSA-N 127.231 1.807 30 40 ADEB CCOC(=O)C(F)(F)S 22058885 LJLQSFIWPSUAAD-UHFFFAOYSA-N 156.153 1.072 30 40 ADEB in-vitro C#C[C@H](N)c1cccc(F)c1 38972950 IRXNMFAALPJHRF-VIFPVBQESA-N 149.168 1.459 30 40 ADEB CCc1nc(C#CC(=O)O)cs1 96525756 KRULACNLQJYNLY-UHFFFAOYSA-N 181.216 1.142 30 40 ADEB C#CCNC(=O)N1C[C@H](C)CC[C@H]1C 97010162 UDEIDNDUILORBQ-NXEZZACHSA-N 194.278 1.450 30 40 ADEB Cc1cc(C)c(/C=N/O)[nH]1 100113381 VWOHSPQDRJTPSN-XBXARRHUSA-N 138.170 1.440 30 40 ADEB C[Si](C)(C)C#Cc1csc(N)n1 196051441 UMVHFKYMOHPGOW-UHFFFAOYSA-N 196.351 1.954 30 40 ADEB in-vitro COc1ccc(O[C@H](C)[C@H]2CO2)cc1 197192469 QCHOXYJUYGIHGA-LDYMZIIASA-N 194.230 1.861 30 40 ADEB CC(C)n1ncc(Cl)c1C#N 261165489 YMVGHSCCCXJTPE-UHFFFAOYSA-N 169.615 1.989 30 40 ADEB NC(N)=Nc1cccc2ccccc12 6584216 UUWDYPFBBKWIRT-UHFFFAOYSA-N 185.230 1.745 30 40 ADEB in-vitro N#CCC(=O)Nc1c(F)cccc1F 20476437 LDGNQFALJBELDR-UHFFFAOYSA-N 196.156 1.817 30 40 ADEB N#C[C@@H](N)c1cc(F)ccc1F 37225755 KHFQZWKSHNKHJN-MRVPVSSYSA-N 168.146 1.488 30 40 ADEB CC(=S)[C@H](C)S 59221657 AACUJNLYILSBAJ-VKHMYHEASA-N 120.242 1.695 30 40 ADEB C#CC(=O)NC1CCCCC1 82266233 WWMDHZUXQOXDQM-UHFFFAOYSA-N 151.209 1.069 30 40 ADEB C=CCn1cnc(C)c1C(=O)OCC 96524059 KLGQBPVRKYZLRF-UHFFFAOYSA-N 194.234 1.554 30 40 ADEB C/C(Cc1ccc([N+](=O)[O-])cc1)=N\O 100090921 ORQRHESZBGLEFO-JXMROGBWSA-N 194.190 1.987 30 40 ADEB N#Cc1ccccc1NC(N)=S 166314 JNKLQFHXYCVOQX-UHFFFAOYSA-N 177.232 1.214 30 40 ADEB N#Cc1ccccc1N1CCCC1=O 1558612 JGHOSOKCMDOIKM-UHFFFAOYSA-N 186.214 1.685 30 40 ADEB C#C[C@](C)(O)[C@@H](O)c1ccccc1 1565672 GQOXDWHRXDPZJK-QWRGUYRKSA-N 176.215 1.104 30 40 ADEB CC#CC(C)(C)N(C)C 1605148 KSJZYHGTWRFPEQ-UHFFFAOYSA-N 125.215 1.350 30 40 ADEB CCCSc1ncc(C#N)c(N)n1 12411399 HFLJYGINPNACNV-UHFFFAOYSA-N 194.263 1.433 30 40 ADEB in-vitro CC1=C[C@@H](O)[C@H](C(C)C)CC1=O 14488011 ZFUJCNJIGDBFEP-WCBMZHEXSA-N 168.236 1.539 30 40 ADEB biogenic,in-vitro Cc1nc(O)c(C#N)c(C)c1N=O 16249492 NGYNFMVFZQSULY-UHFFFAOYSA-N 177.163 1.674 30 40 ADEB Cc1nc2ccccc2nc1C#N 16265082 NZWQBOVORAAGAQ-UHFFFAOYSA-N 169.187 1.810 30 40 ADEB CCOC(=O)/C=C(\C)C(C)=O 16979990 RSZTVSCDAXYPTP-AATRIKPKSA-N 156.181 1.085 30 40 ADEB in-vitro C[C@H]1CCC[C@H](C)N1CC#N 19477833 NLOSAIIVENGARV-IUCAKERBSA-N 152.241 1.773 30 40 ADEB in-vitro C=CCN(CC=C)C[C@H]1CCCCN1 20071214 QIXCOEQXDGYSLW-GFCCVEGCSA-N 194.322 1.803 30 40 ADEB C#Cc1ccccc1C(=O)OCC 36455947 RDKANJFJBXFYSA-UHFFFAOYSA-N 174.199 1.845 30 40 ADEB in-vitro CC1(C)OCCC[C@@H]1C=O 39061210 UXLOICYSUUPOLQ-SSDOTTSWSA-N 142.198 1.391 30 40 ADEB CC(C)c1ncc(C#N)c(N)n1 39103822 KCZCPPLAGLQDMN-UHFFFAOYSA-N 162.196 1.054 30 40 ADEB CCc1nnc(O)c(C#N)c1CC 57218758 KKBDFDHBKIFPIO-UHFFFAOYSA-N 177.207 1.179 30 40 ADEB in-vitro C=C1CC[C@](C)([C@@H](O)C(=O)O)C1(C)C 72207031 KTZPYQKZBLLNKR-GZMMTYOYSA-N 198.262 1.814 30 40 ADEB Cn1nc(C#N)cc1C(F)(F)F 72209511 ALNXJJCINNCYQF-UHFFFAOYSA-N 175.113 1.311 30 40 ADEB O=C[C@@H]1CCCN1Cc1ccccc1 100183399 DXBOOBQYMUBPPZ-LBPRGKRZSA-N 189.258 1.850 30 40 ADEB Oc1ccccc1/C=N\c1ncccn1 104076996 QESWMXMVUAYGEI-ZSOIEALJSA-N 199.213 1.933 30 40 ADEB N#Cc1cccc(C(=O)CC=O)c1 106413924 IQMOCIMHICQSDE-UHFFFAOYSA-N 173.171 1.330 30 40 ADEB SC12CC(S)(C1)C2 197304876 GPRLRVZKXDUXMD-UHFFFAOYSA-N 132.253 1.521 30 40 ADEB C=CCCC(=O)N[C@@H]1CSC1(C)C 379356679 OZSIAOISLMSJKG-MRVPVSSYSA-N 199.319 1.963 30 40 ADEB C=CCOC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@H]1C 4578690 SZOBRFMKKNAYTL-RGOKHQFPSA-N 196.246 1.529 30 40 ADEB O=C(O)CC/C(=N/O)c1ccccc1 16982765 QEBFDSLTQPOGBG-LUAWRHEFSA-N 193.202 1.730 30 40 ADEB Cc1cc(Cl)n2ncc(C#N)c2n1 71475471 FZHJDKNVOBPMFQ-UHFFFAOYSA-N 192.609 1.563 30 40 ADEB O=CC1CCN(CC2CCC2)CC1 83841962 CHQTUUSLTYCPCD-UHFFFAOYSA-N 181.279 1.697 30 40 ADEB C(C[C@@H]1CO1)C[C@H]1O[C@H]1C[C@@H]1CO1 95811665 HMEICDIGPORGFI-KYXWUPHJSA-N 184.235 1.112 30 40 ADEB C[C@H]1CC[C@H]2O[C@@H]2C1 100011600 ULPDSNLBZMHGPI-RRKCRQDMSA-N 112.172 1.574 30 40 ADEB N#Cc1cnc(F)c(F)c1 146207123 NGMVTQXCDCQVEQ-UHFFFAOYSA-N 140.092 1.231 30 40 ADEB in-vitro O=S1(=O)OCC[C@H]1c1ccccc1 1689999 PBXVQKQXOJYKRP-VIFPVBQESA-N 198.243 1.478 30 40 ADEB CCC1=CC(=O)C(C)=C(C)C1=O 1702335 LNKIYSHCAZOUOA-UHFFFAOYSA-N 164.204 1.811 30 40 ADEB CC(C)[C@@H](O)C(C)(C)C#N 2527890 YQUDZXMXULHYPN-SSDOTTSWSA-N 141.214 1.553 30 40 ADEB N#Cc1cc(F)c(C#N)c(F)c1 39089063 BSASUJKIZLQYFI-UHFFFAOYSA-N 164.114 1.708 30 40 ADEB [N-]=[N+]=Nc1ncccn1 39203470 VMRLCAGRSAPFQE-UHFFFAOYSA-N 121.103 1.418 30 40 ADEB CCOC(=O)[C@]1(C#N)C[C@@H]2CC[C@@H]1C2 104065312 WQWKWGUWASHGRZ-KKZNHRDASA-N 193.246 1.879 30 40 ADEB N#C[C@H](N)C(=O)c1ccccc1Cl 238648415 JTIMFWDSPJWYHX-QMMMGPOBSA-N 194.621 1.374 30 40 ADEB CC(CC(C)=NO)=NO 254746597 WBRYLZHYOFBTPD-UHFFFAOYSA-N 130.147 1.077 30 40 ADEB O=C[C@H]1C[C@H]2C=C[C@@H]1C2 1561943 AJIBZRIAUXVGQJ-XLPZGREQSA-N 122.167 1.398 30 40 ADEB O=C1C=C(N2CCCC2)CCC1 1708623 XODAXSHZSFXIST-UHFFFAOYSA-N 165.236 1.719 30 40 ADEB C/C(=N\N1CCCCCC1)C(=O)O 4914714 STWAGJGSRIJLES-CSKARUKUSA-N 184.239 1.323 30 40 ADEB C/C=C1\C(=O)[C@H]2CC[C@@H]1C2 5412815 ZHHJQKIMUOHWGL-VKFSICQESA-N 136.194 1.932 30 40 ADEB C[C@]1(/C=N/O)CS/C(=N/O)S1 12484136 FZXAUQGVQWPGAR-VEXRJQIESA-N 192.265 1.430 30 40 ADEB C=CCC[C@@](N)(C(=O)O)C(F)(F)F 16158520 MLXADZMZFZNQRT-ZCFIWIBFSA-N 197.156 1.297 30 40 ADEB CCC[C@@](O)(CC)/C(C)=N/O 17107521 YDQKBKXXMMIUJV-INTFFVIUSA-N 159.229 1.778 30 40 ADEB C#CCOc1cccc(CN)c1 37655313 HJRRIIDDJBGOMW-UHFFFAOYSA-N 161.204 1.157 30 40 ADEB in-vitro C#CC[C@@](C)(O)C1CC1 39147360 ACLUVCXYRQYQHX-MRVPVSSYSA-N 124.183 1.171 30 40 ADEB N#Cc1c[nH]c2cccc(O)c12 39416791 BRIMCGYNLLEMOA-UHFFFAOYSA-N 158.160 1.745 30 40 ADEB c1ccc2c(c1)C[C@@H]([C@H]1CO1)O2 59388373 GACITKPNZOMBAP-VHSXEESVSA-N 162.188 1.389 30 40 ADEB N#CC1(C(=O)NC2CCCCC2)CC1 87671527 WBWPLWNGOJUMEA-UHFFFAOYSA-N 192.262 1.739 30 40 ADEB Cc1ncsc1C[C@H](C#N)C(=O)O 585656294 ZFFOTGSMSVNDHD-ZCFIWIBFSA-N 196.231 1.218 30 40 ADEB C#C[C@H]1CC[C@H](C(=O)OC)C1 667448212 IMRUFAKUBDDGAK-YUMQZZPRSA-N 152.193 1.209 30 40 ADEB C#CCn1cnc2ccccc2c1=O 491460 RVWFESXIVOHRKV-UHFFFAOYSA-N 184.198 1.030 30 40 ADEB CCCC1C(C#N)(C#N)C1(C#N)C#N 1643761 JRUVRPIGBHDROS-UHFFFAOYSA-N 184.202 1.483 30 40 ADEB C/C(=C/C(C)C)[C@@](C)(C#N)C(N)=O 1714762 AFLFTMVNGUBXPM-DAGBOUIGSA-N 180.251 1.604 30 40 ADEB C[C@H]1CN(C)[C@@H](C)C/C1=N\O 12410305 ONKISBIHPDPWJL-UNGAXTPMSA-N 156.229 1.177 30 40 ADEB N#CCc1ccc(C#N)cc1F 19276054 FWHGFUIAYDOCAW-UHFFFAOYSA-N 160.151 1.763 30 40 ADEB in-vitro N#CCc1cc(F)c(F)cc1[N+](=O)[O-] 38337307 POTJTSSZIUIESR-UHFFFAOYSA-N 198.128 1.939 30 40 ADEB O/N=C\c1c(O)cccc1Cl 104104304 GATJXNPYNIALRF-WTKPLQERSA-N 171.583 1.854 30 40 ADEB COC(F)(F)C(F)(F)C#N 145580695 SXBSWDLUWUWJMO-UHFFFAOYSA-N 157.066 1.384 30 40 ADEB N#CCc1ccnn1CC(F)F 212462367 FUAFUTLNWBBFGK-UHFFFAOYSA-N 171.150 1.214 30 40 ADEB CCOC(=O)C(=O)CCCCC#N 2245458 LYBLESJBIBDORV-UHFFFAOYSA-N 183.207 1.203 30 40 ADEB Cc1cccc(CC=O)c1 2581185 YGHDVPXYUQDBER-UHFFFAOYSA-N 134.178 1.736 30 40 ADEB C=C[C@@](C)(O)CC[C@H]1OC1(C)C 4532780 SATQWIIUJKWZNO-PSASIEDQSA-N 170.252 1.881 30 40 ADEB C#CC[n+]1cccc2ccccc21 5368608 YLTVOEAHSKETFF-UHFFFAOYSA-N 168.219 1.761 30 40 ADEB N#Cc1cc2c(nc1N)CCCC2 32918655 ZBOFTCWMOSKYLC-UHFFFAOYSA-N 173.219 1.414 30 40 ADEB in-vitro C#Cc1cccc(OC)c1OC 36533473 VWFQXDQOONOJEQ-UHFFFAOYSA-N 162.188 1.685 30 40 ADEB CC(C)(C)OC(=O)NC1(CC#N)CC1 39091191 HEILYIARKHMAGU-UHFFFAOYSA-N 196.250 1.957 30 40 ADEB Cc1nc(S)ccc1C#N 72224819 RETFIJQGEXRUIL-UHFFFAOYSA-N 150.206 1.550 30 40 ADEB CCCn1nccc1C#N 96524366 BVVOHUMEEOAJCC-UHFFFAOYSA-N 135.170 1.165 30 40 ADEB FC1(F)CCC[C@@H]2O[C@H]21 100007831 OSKDANUBQCCDRI-CRCLSJGQSA-N 134.125 1.573 30 40 ADEB in-vitro Cn1c(/C=N/O)nc2ccccc21 100178220 STCMGNHRWNCRBV-UXBLZVDNSA-N 175.191 1.381 30 40 ADEB O=CCCn1nccc1Cl 108284464 BCHQKXDQCGBNGF-UHFFFAOYSA-N 158.588 1.126 30 40 ADEB C#C[C@@H](O)c1ccc2cn[nH]c2c1 114761501 FUUHSOAOJXKXRJ-SNVBAGLBSA-N 172.187 1.230 30 40 ADEB C[C@](N)(C#N)CCc1ccccc1 22171115 JMCYTAOQUAUQGB-LLVKDONJSA-N 174.247 1.860 30 40 ADEB in-vitro N/N=C/c1cccc(Br)c1 33836153 GGZWOCICSGRRTL-BJMVGYQFSA-N 199.051 1.742 30 40 ADEB N#Cc1cccc([C@@H]2C[C@H]2C(=O)O)c1 37380737 JEPNFLRZCVLACW-VHSXEESVSA-N 187.198 1.746 30 40 ADEB CCOC(=O)CCCCC=O 38324854 UWNBKRSENSOXKX-UHFFFAOYSA-N 158.197 1.309 30 40 ADEB C=CCNc1nc(C)ncc1C(=O)O 62709520 KXPHTXSDJSHADU-UHFFFAOYSA-N 193.206 1.081 30 40 ADEB C=CCn1c(C#N)cc(N)c1C 225853282 LEMQHYKYKOBJKZ-UHFFFAOYSA-N 161.208 1.436 30 40 ADEB CCOc1ccc(C#N)cc1OC 365890 RSQBGXAHUGQQNQ-UHFFFAOYSA-N 177.203 1.966 30 40 ADEB C=C1CCN(c2ccccc2)C1=O 1562649 UUYMMNPUBDRZNR-UHFFFAOYSA-N 173.215 1.980 30 40 ADEB Cc1cnc(/N=C2\CCCN2)s1 2638287 XDBYSIOOTSCVNL-UHFFFAOYSA-N 181.264 1.865 30 40 ADEB CCc1cccc2cc(C#N)c(=O)[nH]c12 11956413 VGZRSFZATMDWQR-UHFFFAOYSA-N 198.225 1.962 30 40 ADEB C#CCNC(=O)c1cccc(C)c1C 13021371 DFIPEQWEJNYUPA-UHFFFAOYSA-N 187.242 1.666 30 40 ADEB NC1=NOC(=O)[C@H]1C1CCCCC1 18252364 QTCMSTMIYKUHSW-ZETCQYMHSA-N 182.223 1.012 30 40 ADEB O=C(Cc1ccc(Cl)cc1)NO 19481802 JESDONMAEVRHPJ-UHFFFAOYSA-N 185.610 1.388 30 40 ADEB in-vitro CC(C)[C@@H](S)C(=O)O 34120083 MTMDLUFMACHNQR-SCSAIBSYSA-N 134.200 1.025 30 40 ADEB in-vitro O=C[C@@H]1CCc2cc(F)ccc2O1 38258516 OQJLGKBTBSSWAV-VIFPVBQESA-N 180.178 1.718 30 40 ADEB in-vitro COC(=O)C#Cc1ccc(C)c(C)c1 70835135 XVNKFTKSJLIBOF-UHFFFAOYSA-N 188.226 1.828 30 40 ADEB C#C[C@@H]1CCO[C@H]1C 575423716 QUWJGMUUNHBTRR-NKWVEPMBSA-N 110.156 1.045 30 40 ADEB C#C[C@@H]1CC[C@H](C(=O)OC)C1 667448211 IMRUFAKUBDDGAK-SFYZADRCSA-N 152.193 1.209 30 40 ADEB C#CCNC(=O)Nc1cccc(C)c1 9219277 UPHDZYSYJAJJMP-UHFFFAOYSA-N 188.230 1.750 30 40 ADEB in-vitro CSc1nccc([C@H](C#N)C=O)n1 51971742 PGBRYXOTQFSZMM-ZCFIWIBFSA-N 193.231 1.005 30 40 ADEB C[C@@]1(C=O)OCCc2ccccc21 75566453 QIBJMXKVELCSDJ-NSHDSACASA-N 176.215 1.673 30 40 ADEB CCc1ccc(C#N)c(N)n1 82408885 WCIDEVCXDIHZEJ-UHFFFAOYSA-N 147.181 1.098 30 40 ADEB Cc1cc(C#C[C@H](C)O)ccc1F 95632356 FZGDVEPQCFFBDM-VIFPVBQESA-N 178.206 1.866 30 40 ADEB N#Cc1cc(C=O)cnc1Cl 95642385 JMLGDNLEUWDYJI-UHFFFAOYSA-N 166.567 1.419 30 40 ADEB in-vitro O/N=C/c1ccccc1-n1cccn1 100126709 MWWOVHKZIWVRCY-XYOKQWHBSA-N 187.202 1.680 30 40 ADEB C#Cc1cccc2[nH]cc(C=O)c12 104683651 RUJQSVKLXYNUSG-UHFFFAOYSA-N 169.183 1.962 30 40 ADEB CN1C2CCC1(C#N)CC2 222405244 CIQLCYWJJWZMFF-UHFFFAOYSA-N 136.198 1.137 30 40 ADEB NC(=S)N/N=C/[C@@H]1C[C@H]2C=C[C@@H]1C2 5377138 ABOILEKHMIPKMN-OZXIYGKJSA-N 195.291 1.018 30 40 ADEB Sc1nncn1/N=C/c1ccco1 6438159 HCOVGQWJYXPDFK-RUDMXATFSA-N 194.219 1.042 30 40 ADEB N#Cc1cccc(CCCO)c1 34170974 UTSJPOCSHJYKBT-UHFFFAOYSA-N 161.204 1.483 30 40 ADEB CO[C@@H](C#N)c1ccc([N+](=O)[O-])cc1 72312139 QNSXWUOFERDYRW-VIFPVBQESA-N 192.174 1.806 30 40 ADEB in-vitro C#CCc1ccc(C#N)cc1 95762401 FBTKJZVYFGLMEA-UHFFFAOYSA-N 141.173 1.734 30 40 ADEB C#CCN1Cc2ccccc2C1 97048988 KFASFIUMEUPOOS-UHFFFAOYSA-N 157.216 1.635 30 40 ADEB in-vitro C[C@]12CC[C@H]([C@]3(C)CO3)C[C@@H]1O2 100050401 RBHIUNHSNSQJNG-XKNYDFJKSA-N 168.236 1.733 30 40 ADEB C(=N/c1nc[nH]n1)\c1cccs1 100381923 XQEXRKRDUJNHCM-XBXARRHUSA-N 178.220 1.617 30 40 ADEB O=C(NO)C12CCC(CC1)C2 136305 AHBXSKNCOQIRKT-UHFFFAOYSA-N 155.197 1.072 30 40 ADEB N#Cc1cccc(-c2ccnc(N)n2)c1 1395709 MEFJORIEWAGXCL-UHFFFAOYSA-N 196.213 1.597 30 40 ADEB in-vitro C/C=C(C)\C=N\O 14590619 XUJRIQCLSRINJB-CIIODKQPSA-N 99.133 1.413 30 40 ADEB Cc1ccc(C(=O)O)cc1C#N 34075639 GWSXYSZAGOCSNP-UHFFFAOYSA-N 161.160 1.565 30 40 ADEB in-vitro N#C[C@H](CO)Cc1ccc(F)cc1 39947466 KWFISRFRHISQEV-SECBINFHSA-N 179.194 1.500 30 40 ADEB in-vitro N#CCCCCN1CCCC[C@H]1CO 42222048 YUCSEPWQTGJSAW-NSHDSACASA-N 196.294 1.527 30 40 ADEB CC(C)N1CCC[C@@H](C=O)CC1 57354229 ATZQIZSXZLLCFY-SNVBAGLBSA-N 169.268 1.696 30 40 ADEB Cc1nn(CCC#N)c(C)c1O 83893133 WGKJTPSLOBVBID-UHFFFAOYSA-N 165.196 1.119 30 40 ADEB CC1(C)[C@@H]2CC[C@]1(C(=O)O)/C(=N/O)C2 100746519 RUXKABJRHSLBTR-GBWKOOTFSA-N 197.234 1.728 30 40 ADEB Cc1cncc(C(=O)CC#N)c1 117332452 TUDHBMMAPZPJLH-UHFFFAOYSA-N 160.176 1.486 30 40 ADEB C1C[C@H]2O[C@@H]2CC[C@H]2O[C@H]12 4261822 USGYMDAUQBQWFU-WCTZXXKLSA-N 140.182 1.095 30 40 ADEB C#CCOc1ccc(OCC#C)cc1 4566816 ODCQCPUUPWRQKV-UHFFFAOYSA-N 186.210 1.711 30 40 ADEB in-vitro O/N=C\c1ccc2nonc2c1 20131741 GRXDKQQUZKTWHE-YWEYNIOJSA-N 163.136 1.031 30 40 ADEB N#CCNCc1ccc2c(c1)OCO2 31659487 ZCYYPIBBSZLMBD-UHFFFAOYSA-N 190.202 1.028 30 40 ADEB NCC#Cc1ccc(F)c(F)c1 37471030 GGAZJNMQWHINOR-UHFFFAOYSA-N 167.158 1.275 30 40 ADEB N#CC(C#N)C1CC1 71255829 NUQYRGLVQHPHGP-UHFFFAOYSA-N 106.128 1.060 30 40 ADEB C#C[C@@H](N)c1ccccc1O 85399472 BAHQMBYFGCGAFF-MRVPVSSYSA-N 147.177 1.025 30 40 ADEB C/C(=N/C(C)(C)C)N1CCOCC1 104210259 VZSAKSWWKCJMTR-LUAWRHEFSA-N 184.283 1.536 30 40 ADEB C=CCc1cc2c(cc1N)OCO2 140020744 TULQBWADWRIPJE-UHFFFAOYSA-N 177.203 1.726 30 40 ADEB N#C[C@@H]1CC(c2cccnc2)=NO1 145668601 PASHWLNOQNKHMA-QMMMGPOBSA-N 173.175 1.098 30 40 ADEB N#Cc1ccnc(N2CCCC2=O)c1 225110709 NTRKQGJZMZYCKO-UHFFFAOYSA-N 187.202 1.080 30 40 ADEB CN/N=C/c1ccccc1 1732018 XXCMGYNVDSOFHV-JXMROGBWSA-N 134.182 1.240 30 40 ADEB C[C@H]1C2=C(CCCC2)NC(=O)[C@@H]1C#N 5356233 AEKUUTDINNZULU-IONNQARKSA-N 190.246 1.720 30 40 ADEB N#Cc1ccc2c(C=O)c[nH]c2n1 16678142 PWRRHJGFGZJDNQ-UHFFFAOYSA-N 171.159 1.247 30 40 ADEB in-vitro COc1cccc2c1C[C@H]1O[C@@H]21 19796249 YYJLYBMQMIJMDG-ZJUUUORDSA-N 162.188 1.691 30 40 ADEB C=CCOC(=O)[C@H](N)CC(C)C 34602129 QJLFJEIEFSDWQA-MRVPVSSYSA-N 171.240 1.089 30 40 ADEB N#CCCCOc1cccnc1N 34957971 OQIBPHLVJUJDNC-UHFFFAOYSA-N 177.207 1.346 30 40 ADEB in-vitro C=CCn1cccc1C(=O)OC 39058474 BZTCAVPQDSWVKO-UHFFFAOYSA-N 165.192 1.461 30 40 ADEB N#CCCCn1ccc([N+](=O)[O-])n1 43639502 JVTUQOQNCLAGMN-UHFFFAOYSA-N 180.167 1.095 30 40 ADEB N#C[C@]1(C(=O)O)CC12CCCC2 72406694 QQMRXHDDFHMLCE-VIFPVBQESA-N 165.192 1.545 30 40 ADEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1n1cncn1 100950850 ZHKIFWVESHDMNC-YIJLTBQWSA-N 192.222 1.079 30 40 ADEB C=CC[C@]1(O)C[C@@H](C)N(C)C[C@@H]1C 14944564 HAYJMKCUHUHZDC-AXFHLTTASA-N 183.295 1.654 30 40 ADEB CC(=O)c1cc(C#N)cs1 39069576 XOOVGXRAIYZGMI-UHFFFAOYSA-N 151.190 1.822 30 40 ADEB N#Cc1cccc(C#N)c1O 39207486 WZAIJYCWGMNGJW-UHFFFAOYSA-N 144.133 1.136 30 40 ADEB C=CCNC(=O)c1ccc(Cl)o1 39976065 MBMMJFXYTIBFSM-UHFFFAOYSA-N 185.610 1.849 30 40 ADEB C/N=C(/NC)N[C@@H](C)c1ccccc1 75581902 NBJVAZUWGSVCLO-VIFPVBQESA-N 191.278 1.542 30 40 ADEB C=C[C@@H]1C[C@@H]2C[C@@H]1[C@H](NC(C)=O)C2 102770873 DUXZTWNMOMISOE-CHWFTXMASA-N 179.263 1.723 30 40 ADEB C/C(=N/O)[C@](C)(O)C(C)(C)C 104149705 QGRRJPVHBNXKQB-HWPCKVLBSA-N 159.229 1.634 30 40 ADEB N#Cc1nc(Cl)cc(N)c1[N+](=O)[O-] 104485978 KAYQVFYDILZZJH-UHFFFAOYSA-N 198.569 1.097 30 40 ADEB N#CCCCC1CCNCC1 145039471 OULFZHGRTNJEBI-UHFFFAOYSA-N 152.241 1.680 30 40 ADEB C=CCNc1ncnc2cc(C)[nH]c12 307499880 HKCPWFLBGDDVCD-UHFFFAOYSA-N 188.234 1.864 30 40 ADEB COc1ccc(CC#N)c(O)c1OC 33964 HTADLCBAUQLBCE-UHFFFAOYSA-N 193.202 1.475 30 40 ADEB C=C(Br)CSCCO 1708307 BPHVSPAYNNPEDF-UHFFFAOYSA-N 197.097 1.621 30 40 ADEB C=CCOc1ccc(CNC)cc1 3324972 PSJUMJLTCQABFX-UHFFFAOYSA-N 177.247 1.971 30 40 ADEB in-vitro C[C@@]12CC[C@@H]([C@]3(C)CO3)C[C@@H]1O2 4579011 RBHIUNHSNSQJNG-RGOKHQFPSA-N 168.236 1.733 30 40 ADEB O=C[C@@H]1[C@@H]2C=CC[C@H]12 5104758 DVZTVIVLAFIUFZ-DSYKOEDSSA-N 108.140 1.007 30 40 ADEB CNCc1cc(C#N)ccc1F 19276429 PEZWRRYMGLPFCJ-UHFFFAOYSA-N 164.183 1.417 30 40 ADEB N#C[C@@H]1CC(c2ccc(F)cc2)=NO1 34929258 MCAQGWFDFHCMPC-VIFPVBQESA-N 190.177 1.842 30 40 ADEB CC[C@H]1CCC(=O)[C@@H](C=O)C1 43651525 DOSYFRHGYMTOKX-JGVFFNPUSA-N 154.209 1.581 30 40 ADEB N#CCN/C=C/C(=O)c1ccccc1 100430612 DSKHJDCGQNRTTR-SOFGYWHQSA-N 186.214 1.496 30 40 ADEB C[C@H](C#N)OCC(F)F 130631509 GIJSKZNRRDTEID-SCSAIBSYSA-N 135.113 1.180 30 40 ADEB C[S+](C)CC(=O)c1ccccc1O 5339197 ZMHAYDNAKXPGSF-UHFFFAOYSA-O 197.279 1.453 30 40 ADEB C#CC(C)(C)OC 6658000 ZYDXBIXQPLRRIK-UHFFFAOYSA-N 98.145 1.045 30 40 ADEB in-vitro C=CCn1ncc2ccc(N)cc21 11757157 BNGYJOOZQDHMCO-UHFFFAOYSA-N 173.219 1.805 30 40 ADEB C=CCCCOCC1CCNCC1 42775942 HNTLXJGFJZUCKJ-UHFFFAOYSA-N 183.295 1.969 30 40 ADEB COc1ccc([C@H]2C[C@H]2C=O)cc1 75422201 UQDKRXGUIOCKCI-GXSJLCMTSA-N 176.215 1.998 30 40 ADEB N#Cc1cncc2c1CCCC2 75584432 VJLKUUUZAYFPAY-UHFFFAOYSA-N 158.204 1.832 30 40 ADEB C=CCn1cccc1C(=O)CC#N 85396846 KPHCTJXMRUYKQT-UHFFFAOYSA-N 174.203 1.770 30 40 ADEB C=CCOC1[C@H]2CCC[C@H]1CNC2 101279288 ICFBMXVBJNZTEI-UWVGGRQHSA-N 181.279 1.577 30 40 ADEB N#Cc1c[nH]n(-c2ccccc2)c1=O 135616688 GZFHGNADMYYJJJ-UHFFFAOYSA-N 185.186 1.037 30 40 ADEB Cc1ccc(C(C)(C)C(=O)ON)cc1 4266870 UHNNQNOHIGFWGM-UHFFFAOYSA-N 193.246 1.690 30 40 ADEB C/C(=N\N(C)C)C(C)(C)C 16927785 JRFUDCODMQUENM-VQHVLOKHSA-N 142.246 1.970 30 40 ADEB C[C@H]1CCC(=N\O)/C(=N\O)C1 17013261 KQGMPJHDAPHKNY-RKIARQEASA-N 156.185 1.467 30 40 ADEB N#C[C@H](c1cccnc1)N1CCCC1 19933974 UZGUUPTXLSESMD-LLVKDONJSA-N 187.246 1.742 30 40 ADEB in-vitro C=CC[C@H](O)c1ccoc1 34596225 YFOVGIPVIZYMST-QMMMGPOBSA-N 138.166 1.889 30 40 ADEB O=CCc1cc(F)cc(F)c1 43502234 CFPKHHSBXHWSJR-UHFFFAOYSA-N 156.131 1.706 30 40 ADEB in-vitro Cc1cc(C)n(C2CC2)c(=O)c1C#N 45922569 ZXFJPFPPFKTIMI-UHFFFAOYSA-N 188.230 1.672 30 40 ADEB N#Cc1ccc(N[C@H]2CCNC2)cc1 52093739 GNQKUFATOIFHPA-NSHDSACASA-N 187.246 1.332 30 40 ADEB in-vitro C[C@@H]1C[C@@H](C#N)CCO1 69857773 FXTMJUSPCNZIDP-RQJHMYQMSA-N 125.171 1.325 30 40 ADEB in-vitro CC1=CC(=N/O)/C(=N\O)C=C1C 104150290 ALVYISTXCUBCSS-XOHWUJONSA-N 166.180 1.553 30 40 ADEB C#C[C@@](O)(CC)CCCC 1673127 TXCLTIFWSNGTIK-SECBINFHSA-N 140.226 1.951 30 40 ADEB in-vitro NC(N)=Nc1cccc2c1CC=CC2 6567304 FVUDEWAIWCZBMC-UHFFFAOYSA-N 187.246 1.246 30 40 ADEB COc1ccc(/C(C)=N\O)cc1OC 15923727 ILXJZPXGWURHNZ-XFFZJAGNSA-N 195.218 1.902 30 40 ADEB CC1(C)[C@H]2CC[C@]1(C)/C(=N\O)[C@@H]2N 33937559 OGTKYQNLHJRKMD-IZLQOYLXSA-N 182.267 1.600 30 40 ADEB CN(C)c1ccccc1/C=N/O 39192103 LUVZOATVQRJLMA-JXMROGBWSA-N 164.208 1.561 30 40 ADEB N#C[C@@H](CC(=O)O)c1ccncc1 58518909 FHKHONVJCCFICQ-MRVPVSSYSA-N 176.175 1.163 30 40 ADEB c1cc2c(c([C@@H]3CO3)c1)OCC2 59154295 CPXXMCPFAWHWBG-VIFPVBQESA-N 162.188 1.693 30 40 ADEB N#CC1(CN)CCCCC1 82631472 ZFXSRXFFVQUSJG-UHFFFAOYSA-N 138.214 1.419 30 40 ADEB in-vitro C=CCNCc1ccoc1C 85396692 OCYOGLIHTBFPPI-UHFFFAOYSA-N 151.209 1.864 30 40 ADEB C[C@]12CCCC(F)(F)[C@@H]1O2 100007841 IUTWRMJACWUALU-RITPCOANSA-N 148.152 1.963 30 40 ADEB O=C1CCNC2=C1CCCC2 408922 SPVNLNIVMZPTPA-UHFFFAOYSA-N 151.209 1.377 30 40 ADEB O=CC1(c2ccccc2)CCOCC1 12359747 IEIVCCVSMYLGOC-UHFFFAOYSA-N 190.242 1.934 30 40 ADEB COc1ccnc(CC#N)c1OC 15042683 NQARTKURTMEIBO-UHFFFAOYSA-N 178.191 1.165 30 40 ADEB O/N=C/c1cccc(F)c1O 39125629 MAAJZZAUYFIIQD-RUDMXATFSA-N 155.128 1.339 30 40 ADEB Cc1cc(F)cc(CC=O)c1 78676491 XLAQHTOXJIZSLT-UHFFFAOYSA-N 152.168 1.876 30 40 ADEB CCCn1nc(C)c(C#N)c1N 83824794 AQZGVWFIVRSWLQ-UHFFFAOYSA-N 164.212 1.055 30 40 ADEB c1ccc2c(c1)[C@@H]1O[C@H]2[C@H]2O[C@H]12 101016803 GHPWZPHGHQJKDD-UTINFBMNSA-N 160.172 1.580 30 40 ADEB C[C@]1(C#N)CCC[C@H]1N 203821007 AOEGKMNRLSZGTI-RNFRBKRXSA-N 124.187 1.027 30 40 ADEB N#CCC1=C[C@H]2N=CC=CC2=N1 218918624 LLZJCNVGTCIQSZ-SECBINFHSA-N 157.176 1.248 30 40 ADEB N#Cc1cc(-c2ccncc2)c[nH]c1=O 155538 SEQOYYYZFNJQSV-UHFFFAOYSA-N 197.197 1.309 30 40 ADEB C[C@@](O)(CC#N)c1ccccc1 294710 FOVDKSJKIUPIQK-SNVBAGLBSA-N 161.204 1.808 30 40 ADEB CC(=O)OC1(C#N)CCCC1 394540 AZKPIKSWYJXJTB-UHFFFAOYSA-N 153.181 1.386 30 40 ADEB CC(=O)COc1ccc(C#N)cc1 1749857 ZMBPGSPIFXRUCT-UHFFFAOYSA-N 175.187 1.526 30 40 ADEB CC(C)[C@](C)(O)C#C[C@](C)(O)C(C)C 12402934 CTTGTRXRTUKVEB-TXEJJXNPSA-N 198.306 1.804 30 40 ADEB CC(=O)O/C(C)=C(\C)C(C)=O 16889992 NIQBTDWZXCGVRD-FNORWQNLSA-N 156.181 1.432 30 40 ADEB C[C@@H](NCCC#N)C1CC1 20199626 WYVAIYVIESPXOI-SSDOTTSWSA-N 138.214 1.288 30 40 ADEB in-vitro OCCC#Cc1ccc(F)c(F)c1 37470696 ZYSOOCHRJSOESA-UHFFFAOYSA-N 182.169 1.699 30 40 ADEB O=CCC[C@H]1CCCC1=O 39249124 NXTVSSUZDJGRKH-SSDOTTSWSA-N 140.182 1.335 30 40 ADEB COc1ccc(F)cc1C#CC(=O)O 41206570 YKHDDUOYQNJOPD-UHFFFAOYSA-N 194.161 1.270 30 40 ADEB COc1cccc([C@@H]2C[C@H]2C=O)c1 75422248 UVFUODFJJIRUOY-ONGXEEELSA-N 176.215 1.998 30 40 ADEB N#Cc1cccc(C(=O)O)c1Cl 95935156 AHYJLSYGLUYKBZ-UHFFFAOYSA-N 181.578 1.910 30 40 ADEB CC(=O)C(=CNC(C)(C)C)C(C)=O 100361555 MALSQMXSSSUGQQ-UHFFFAOYSA-N 183.251 1.436 30 40 ADEB CC(C)(C)OC(=O)C1(C=O)CCC1 107130163 IVEDJIIPJJGPHP-UHFFFAOYSA-N 184.235 1.697 30 40 ADEB C=CCCCCC(=O)N(C)OC 114271139 FTSCKAINSILNRO-UHFFFAOYSA-N 171.240 1.753 30 40 ADEB C#CC12CC(C#C)(C1)C2 137988816 BEQCUVAEIOKYBL-UHFFFAOYSA-N 116.163 1.423 30 40 ADEB C=CCOC[C@@H](C)F 203224361 JXWNZBBMSVHLMD-ZCFIWIBFSA-N 118.151 1.547 30 40 ADEB N#C[C@H]1CCCC[C@H]1O 388774 MFPCXQNVYPKUSM-RNFRBKRXSA-N 125.171 1.061 30 40 ADEB CCCC[n+]1ccc(C#N)cc1 1712164 FMVQMZAGAUNETC-UHFFFAOYSA-N 161.228 1.646 30 40 ADEB C=CCOP(=O)(O)OCC=C 2391327 FBCOERCPMMDNIL-UHFFFAOYSA-N 178.124 1.492 30 40 ADEB CC/C(C)=N\O 12359956 WHIVNJATOVLWBW-PLNGDYQASA-N 87.122 1.247 30 40 ADEB N#Cc1sc(N)nc1N1CCCC1 20275161 VJRQLXWGDMVSMZ-UHFFFAOYSA-N 194.263 1.197 30 40 ADEB COc1ccc2nc(CC#N)[nH]c2c1 34541185 OYWGPHBMKLNVKU-UHFFFAOYSA-N 187.202 1.638 30 40 ADEB C[C@@H](C#N)C(=O)c1cccnc1 36931528 LKDLFENREDXOBV-ZETCQYMHSA-N 160.176 1.424 30 40 ADEB in-vitro N#CCc1nc(C2CC2)no1 45893618 HXMNALKMVRJORG-UHFFFAOYSA-N 149.153 1.013 30 40 ADEB CCOc1ncc(C#N)cc1C 72222085 KPVFVLIVNQWUAY-UHFFFAOYSA-N 162.192 1.660 30 40 ADEB CCCCc1nc(N)ncc1C#N 223696538 VCRQHZKRERSMMU-UHFFFAOYSA-N 176.223 1.273 30 40 ADEB N#CC1CN(c2ncc(Cl)cn2)C1 307317738 PCHNITLZYRUVDY-UHFFFAOYSA-N 194.625 1.090 30 40 ADEB C#CCn1cnc2c(Cl)ncnc21 1556107 UTIQVCHOBUSBRJ-UHFFFAOYSA-N 192.609 1.113 30 40 ADEB CN(C)/C(=N\c1ccccc1)N(C)N 12433124 RWUOYHJYGOVUNX-ZRDIBKRKSA-N 192.266 1.041 30 40 ADEB COc1cccc(C)c1/C=N/O 20154495 RGXXXXDCJUUIAI-UXBLZVDNSA-N 165.192 1.812 30 40 ADEB C#C[C@H]1CCCC[C@@H]1O 35939978 KNVOCSQDAIHOPP-YUMQZZPRSA-N 124.183 1.171 30 40 ADEB C#C[C@@H]1CCCC[C@H]1O 35939979 KNVOCSQDAIHOPP-HTQZYQBOSA-N 124.183 1.171 30 40 ADEB O=C(O)C#Cc1cccc(F)c1 47218885 NNOYZYGSKUOROV-UHFFFAOYSA-N 164.135 1.262 30 40 ADEB in-vitro N#CC1(CO)CCCC1 49804394 XIONVAIUILQBNZ-UHFFFAOYSA-N 125.171 1.063 30 40 ADEB in-vitro N#Cc1nccnc1OCC1CC1 54379905 CEYCRCKJCQWWDI-UHFFFAOYSA-N 175.191 1.137 30 40 ADEB C#C[C@H](CO)N[C@H](C)c1ccccc1 55501574 MRESQMGMIXCQGK-ZYHUDNBSSA-N 189.258 1.331 30 40 ADEB N#Cc1nccn1CC[C@H]1CCCO1 87342970 HREAOZAJQMGVMR-SECBINFHSA-N 191.234 1.324 30 40 ADEB N#Cc1cccnc1N=[N+]=[N-] 87667247 HHLUSCPTNHMATR-UHFFFAOYSA-N 145.125 1.895 30 40 ADEB O=[P+](O)[C@@H](O)[C@H]1CC=CCC1 135870357 DFFCSGGDLGVQFC-NKWVEPMBSA-O 175.144 1.396 30 40 ADEB COC(=O)C12CCC(CC=O)(CC1)C2 1542984481 JWFHLJLGBIBZJT-UHFFFAOYSA-N 196.246 1.699 30 40 ADEB CC(=O)C(=CN)Cc1ccccc1 2049241046 SJVWKYMDWRWYCY-UHFFFAOYSA-N 175.231 1.661 30 40 ADEB CC/C(SC)=[N+](/C)[O-] 1629988 HNOXIGIGBPYBTM-AATRIKPKSA-N 133.216 1.298 30 40 ADEB C1=CC[C@H](COC[C@@H]2CO2)CC1 3982492 NTVWXHIDJCPOAJ-VHSXEESVSA-N 168.236 1.758 30 40 ADEB C=C1C[C@]2(C)C(=O)CCC[C@@H]2OC1=O 5437181 HAVDEHFZNSVDIR-GXSJLCMTSA-N 194.230 1.617 30 40 ADEB COc1ccccc1[C@H](C#N)C=O 22126380 REGZQDRLOMEYLE-MRVPVSSYSA-N 175.187 1.501 30 40 ADEB CN1[C@@H](C#N)CC[C@@H]1c1cccnc1 31475344 DUKKSGGNSSFORH-GHMZBOCLSA-N 187.246 1.740 30 40 ADEB C=CCOc1cc(C(=O)OC)on1 32298230 FPWNKJATAPESMD-UHFFFAOYSA-N 183.163 1.026 30 40 ADEB COc1ccc(C[C@@H](C#N)CO)cc1 62720154 XFKVPNVRMASULE-JTQLQIEISA-N 191.230 1.370 30 40 ADEB O=C[C@@H]1COCc2ccccc21 79598330 LGRNTDGHFKCLDL-SECBINFHSA-N 162.188 1.499 30 40 ADEB in-vitro C/C(=N\NC(=N)N)C1CCCCC1 95351165 AXOXSZKPGFUZHL-KPKJPENVSA-N 182.271 1.426 30 40 ADEB CC[C@@]1(C)C[C@@H]1C=O 116143387 ICMZHRBYUIEXAH-RQJHMYQMSA-N 112.172 1.622 30 40 ADEB Cn1cc(C#C[Si](C)(C)C)cn1 200628967 LIPGLFARXMXYKK-UHFFFAOYSA-N 178.311 1.649 30 40 ADEB in-vitro C#CCOC(=O)c1ccc2[nH]ccc2c1 216862850 RHXBIEGIAXHFGN-UHFFFAOYSA-N 199.209 1.958 30 40 ADEB O=C1CS[C@@H](c2ccccc2)N1O 532285 GXNKWOZRSCUUBK-VIFPVBQESA-N 195.243 1.650 30 40 ADEB C=C[C@H]1CNCC[C@@H]1CC(=O)OCC 1598851 QPGDCJOLZVWGMX-VHSXEESVSA-N 197.278 1.351 30 40 ADEB C=CC(=O)O[C@@H](C)C(=O)O[C@H](C)C=C 1698687 JBHOMYYBUJZMPN-SFYZADRCSA-N 198.218 1.222 30 40 ADEB CC(C)C[C@H](C)[C@@H](C#N)C(N)=O 1710255 ITZSEDHRDGBEHQ-JGVFFNPUSA-N 168.240 1.294 30 40 ADEB N#Cc1ccc(F)cc1C(=O)O 2243224 MUQWLBDSRBARGV-UHFFFAOYSA-N 165.123 1.396 30 40 ADEB in-vitro CNC(=O)O/N=C(/C)c1ccco1 4105029 MUEMBLAHSGVJRS-POHAHGRESA-N 182.179 1.360 30 40 ADEB C=CC(=C)CCCO 5377187 WKAACRRCFZMHJC-UHFFFAOYSA-N 112.172 1.501 30 40 ADEB in-vitro CCOC(=O)c1ccc(C#N)cc1F 6957383 ZAAOWPGLLZUDHX-UHFFFAOYSA-N 193.177 1.874 30 40 ADEB in-vitro CCc1ccc(C(=O)NO)cc1 19425788 IEGRWWUXMCFTHW-UHFFFAOYSA-N 165.192 1.368 30 40 ADEB C#CCN[C@@H](C)[C@H](O)c1ccccc1 19874304 KMOIUKZBKVNBOP-JQWIXIFHSA-N 189.258 1.331 30 40 ADEB N#C[C@@H]1CCCCC1=N 31759226 LXVRLJJPHSMEHI-LURJTMIESA-N 122.171 1.720 30 40 ADEB N#C[C@@H]1COc2ccccc2N1 39646147 TXOPYISLMSLYOH-SSDOTTSWSA-N 160.176 1.383 30 40 ADEB CC(C)c1noc(CC#N)n1 45893653 JKJZMCOXMVPFPP-UHFFFAOYSA-N 151.169 1.259 30 40 ADEB N#CCCCn1cc([N+](=O)[O-])cn1 48032625 PFNWYJIZXKGSQR-UHFFFAOYSA-N 180.167 1.095 30 40 ADEB CCCCCCC[C@@H](O)C(=O)O 64633536 BTJFTHOOADNOOS-MRVPVSSYSA-N 174.240 1.792 30 40 ADEB in-vitro COc1c(C)cc(/C(N)=N/O)cc1C 83843327 CHNIWZQGTDFYTN-UHFFFAOYSA-N 194.234 1.407 30 40 ADEB C#Cc1ncc(Cl)c(OC)n1 95835598 RLQCPMGJOAEIKM-UHFFFAOYSA-N 168.583 1.120 30 40 ADEB Cc1nc(-c2ccn(C)n2)ccc1C#N 256052309 MUXGJWGNAIAXIH-UHFFFAOYSA-N 198.229 1.662 30 40 ADEB CC1(C)C/C(=N\O)C=CO1 13510378 QIDRYIMRFYYANF-VURMDHGXSA-N 141.170 1.529 30 40 ADEB O=[N+]([O-])c1ccc(O)c(/C=N/O)c1 16385656 DVBKBUGAIYQNOE-XBXARRHUSA-N 182.135 1.109 30 40 ADEB CCC[C@@](C)(O)/C(C)=N\O 17107515 RWRUCOMSHXVBJK-QHRPWQPMSA-N 145.202 1.388 30 40 ADEB N#CCc1n[nH]c2ccccc12 39133954 LCCXBLLWPANQHU-UHFFFAOYSA-N 157.176 1.629 30 40 ADEB C[C@@H]1C(=O)C=C(C(C)(C)C)CN1C 39648129 PLPMLAGTKBTIMU-MRVPVSSYSA-N 181.279 1.862 30 40 ADEB Cc1ccc(C(=O)O)c(C#N)c1 96868723 ZJXLLTBXLQBNQF-UHFFFAOYSA-N 161.160 1.565 30 40 ADEB C1C[C@H]2C[C@H]1[C@H]1O[C@H]21 100013621 OHNNZOOGWXZCPZ-VWDOSNQTSA-N 110.156 1.184 30 40 ADEB in-vitro C/C(=N\O)c1ccc2c(c1)OCO2 100968739 BDSUJNDSNUKNAU-UXBLZVDNSA-N 179.175 1.614 30 40 ADEB C[C@@]1(C#N)CCC[C@@H]1N 203820988 AOEGKMNRLSZGTI-BQBZGAKWSA-N 124.187 1.027 30 40 ADEB O=C[C@@H]1C[C@H]1[C@H]1CCCO1 242463800 DLZPSPNLRUNYHD-XLPZGREQSA-N 140.182 1.000 30 40 ADEB N#Cc1c(Cl)cc(N)nc1Cl 306831917 NERQNGFQIHLTGA-UHFFFAOYSA-N 188.017 1.842 30 40 ADEB C[C@H](CC#N)n1cccn1 12394483 QIYPJWZITYIHLC-SSDOTTSWSA-N 135.170 1.358 30 40 ADEB C=CCNC(=O)c1ccc(N)cc1 19427177 HOCZMGVWCSGVEJ-UHFFFAOYSA-N 176.219 1.185 30 40 ADEB in-vitro C=CCn1cc(CC)cc1C(=O)O 78405063 XITAQCRZVXEDRM-UHFFFAOYSA-N 179.219 1.935 30 40 ADEB CN(C)/C=N\c1ccc(C#N)cc1 104076558 YIRXHWRKLXJDFH-WQLSENKSSA-N 173.219 1.780 30 40 ADEB C=CCC1(O)CC[N+](C)(C)CC1 1716923 NOVHVNVHPXNMEM-UHFFFAOYSA-N 170.276 1.164 30 40 ADEB C#CCOC(OCC#C)c1ccco1 2144169 XVACQOAWONSQCA-UHFFFAOYSA-N 190.198 1.578 30 40 ADEB C=C(C)C#CC 2390349 KGIABMDFILVKGN-UHFFFAOYSA-N 80.130 1.586 30 40 ADEB in-vitro Cc1nnc([S+]2CCCC2)s1 4649154 OAUIMUKSLYYIFZ-UHFFFAOYSA-N 187.313 1.618 30 40 ADEB CCO/N=C(\C)C(=O)SCC 5048393 NZYRJSXUUHBNQB-SOFGYWHQSA-N 175.253 1.679 30 40 ADEB NC(=S)NN=C1CCCCCC1 5413398 QRACKBUVERGODL-UHFFFAOYSA-N 185.296 1.530 30 40 ADEB C#CCOc1cccc(N)c1 9239393 VRRJGXBLWHBYTG-UHFFFAOYSA-N 147.177 1.281 30 40 ADEB in-vitro O=[N+]([O-])c1ccccc1/C=N\O 18137721 IHMGDCCTWRRUDX-YVMONPNESA-N 166.136 1.403 30 40 ADEB C#CCOc1ccc([C@H](C)O)cc1 35626417 XNUBHWKDHQFGOM-VIFPVBQESA-N 176.215 1.752 30 40 ADEB in-vitro N#Cc1ccc2c(n1)CCCN2 40165657 YGYLLYDTWSIIGT-UHFFFAOYSA-N 159.192 1.311 30 40 ADEB in-vitro CCc1ccc(C#CC(=O)OC)cc1 70835442 BQISTULCRSZVKA-UHFFFAOYSA-N 188.226 1.774 30 40 ADEB C=C(CC)[C@@H]1CCCN1 72207969 VNWKASJTAMYPIR-QMMMGPOBSA-N 125.215 1.705 30 40 ADEB N#Cc1ccc2nc(C=O)cn2c1 82046952 ULGBWXPDFRKJMZ-UHFFFAOYSA-N 171.159 1.018 30 40 ADEB in-vitro O=C(NC[C@H]1CO1)Nc1ccccc1 95096825 WQUXOVIOPBPVLQ-VIFPVBQESA-N 192.218 1.207 30 40 ADEB C#Cc1nccc(Cl)n1 95761583 WBSUWOKWQIAZLZ-UHFFFAOYSA-N 138.557 1.111 30 40 ADEB C[C@H]1CCC[C@H](OS(C)(=O)=O)C1 96379065 DJEAINHKOPMWTP-YUMQZZPRSA-N 192.280 1.541 30 40 ADEB C[C@H](C#N)C1CCC1 114879017 NVZWRBQRSDRIGC-ZCFIWIBFSA-N 109.172 1.946 30 40 ADEB CCCCc1nn(CC)c(N)c1C#N 225829710 IGOYCYBZAUWFPK-UHFFFAOYSA-N 192.266 1.699 30 40 ADEB C#CCOc1ccc2c(c1)C(=O)CC2 256052505 NORDMOKJARAISJ-UHFFFAOYSA-N 186.210 1.828 30 40 ADEB Cc1ccc(/C=N\n2cnnc2)o1 255722 LQNDVNAARCNXJP-WCIBSUBMSA-N 176.179 1.062 30 40 ADEB C=CCCCC=O 1845730 USLRUYZDOLMIRJ-UHFFFAOYSA-N 98.145 1.542 30 40 ADEB in-vitro Cc1ccc(C(=O)NCC#N)cc1 2451595 MIDDMBTVJHCISN-UHFFFAOYSA-N 174.203 1.248 30 40 ADEB in-vitro C=CCc1c(O)nc(N)nc1Cl 8729797 GDZVRXXTZHBWDM-UHFFFAOYSA-N 185.614 1.146 30 40 ADEB CC(=O)N1CCCC[C@H]1C/C(C)=N/O 12417339 ADADHCTWSHXGOP-NGPGYTDTSA-N 198.266 1.628 30 40 ADEB NC(N)=Nc1ccccc1Cl 26743893 HKPHVFFQXHMOHX-UHFFFAOYSA-N 169.615 1.245 30 40 ADEB in-vitro O=C(O)[C@@H](c1ccccc1)[N+](=O)[O-] 34556639 JYJIMEQNTHFXMT-SSDOTTSWSA-N 181.147 1.089 30 40 ADEB C/C=C1\C(=O)[C@H]2CC[C@H]1C2 104086608 ZHHJQKIMUOHWGL-TYSYQLKCSA-N 136.194 1.932 30 40 ADEB CC[C@H](O)C#C[Si](C)(C)C 195759928 OTPVFZSTXFLWNJ-QMMMGPOBSA-N 156.301 1.638 30 40 ADEB COc1cc(C#N)cc(CC#N)c1O 225724429 HAFOVWAHUSCHAJ-UHFFFAOYSA-N 188.186 1.339 30 40 ADEB CCOC(=O)[C@H]1CC2CC[N+]1(C)CC2 2559142 ZIXRUPLNOISMNB-SQLBVSGCSA-N 198.286 1.178 30 40 ADEB CCCC#CC(C)=O 2600019 KVCFELYYDWVHQI-UHFFFAOYSA-N 110.156 1.379 30 40 ADEB CCCCn1nnc(/C(C)=N/O)c1C 4476270 YHZREBIBOMGDJK-YRNVUSSQSA-N 196.254 1.585 30 40 ADEB CCN(CC)c1ncc(/C=N\O)s1 5715592 KEYKOWUHUZYIAS-POHAHGRESA-N 199.279 1.797 30 40 ADEB CCN[C@@H](C#N)c1ccccc1 19986654 VCLVMXMXPDLKQW-JTQLQIEISA-N 160.220 1.861 30 40 ADEB in-vitro N#C[C@@H](F)C(=O)c1ccco1 63110822 RNZYZZJSUQXGBJ-RXMQYKEDSA-N 153.112 1.324 30 40 ADEB C[C@@H]1C[C@]1(C)C=O 78019146 OHFSZUCYHXAZPX-PHDIDXHHSA-N 98.145 1.231 30 40 ADEB N#CC[C@H]1CC2=C(CCCC2=O)O1 83250311 VNXMPJTYZMASBD-ZETCQYMHSA-N 177.203 1.696 30 40 ADEB in-vitro C=CCOC(=O)[C@H]1C[C@@H]2O[C@H]2C[C@H]1C 100055585 SZOBRFMKKNAYTL-KATARQTJSA-N 196.246 1.529 30 40 ADEB C=CC[C@@H](C#N)C(C)=O 104515492 OVPLFOJUXXFFDY-ZETCQYMHSA-N 123.155 1.291 30 40 ADEB CCCc1c(N)cc(C#N)n1C 225850799 PNTBBXHPCZBOTN-UHFFFAOYSA-N 163.224 1.431 30 40 ADEB C[C@@H]1C[C@H]2O[C@H]2CN1CC1CC1 252510029 ZALJATGTLBAIGI-QNSHHTMESA-N 167.252 1.258 30 40 ADEB C=CCn1c(C)cc(C)c(C#N)c1=O 1399370 HKAGKBWOPMRCET-UHFFFAOYSA-N 188.230 1.523 30 40 ADEB C=C/C(=N\C(C)C)NC(C)C 1572262 VJDOMVRXDAWSFE-UHFFFAOYSA-N 154.257 1.977 30 40 ADEB C=CCO[C@@H](C)CC(C)(C)O 2227609 MGRZRZNDZICCBJ-QMMMGPOBSA-N 158.241 1.739 30 40 ADEB SCc1ccccn1 4775643 SJIIDWBFRZACDQ-UHFFFAOYSA-N 125.196 1.511 30 40 ADEB endogenous,in-man CC/C=C\C(C)=O 33952384 LPCWMYHBLXLJJQ-PLNGDYQASA-N 98.145 1.542 30 40 ADEB O=C[C@H]1CCCSC1 35973693 QWFSMJVKLCAOEB-ZCFIWIBFSA-N 130.212 1.329 30 40 ADEB in-vitro C=C(C)CNCc1ccncc1 41582254 XPDQCJVZLVVHAP-UHFFFAOYSA-N 162.236 1.747 30 40 ADEB C=CCNC[C@H]1C[C@@H]1C 72226132 WVBYPWRKCOXADB-JGVFFNPUSA-N 125.215 1.418 30 40 ADEB N#Cc1ccc(/C=C/C(=O)O)c(F)c1 83324654 PYJVILQZMIIUKW-ONEGZZNKSA-N 191.161 1.795 30 40 ADEB CC(=O)c1ccccc1NCC#N 95860205 QTNVPWDRZGZZMZ-UHFFFAOYSA-N 174.203 1.825 30 40 ADEB COc1ccc(/C=N\CCCO)cc1 100529160 LUMGWGPAMVKWGR-XFXZXTDPSA-N 193.246 1.497 30 40 ADEB C=CCNc1ccc([N+](=O)[O-])cc1N 4321135 MVWTWGBMQXGJQX-UHFFFAOYSA-N 193.206 1.775 30 40 ADEB C#CCC1(O)CCCCC1 5178307 CVFVGPVYIWNTJB-UHFFFAOYSA-N 138.210 1.705 30 40 ADEB in-vitro Cn1c(CC#N)nnc1-c1ccccc1 8132303 QXXMSMLSUDUAEX-UHFFFAOYSA-N 198.229 1.548 30 40 ADEB COc1cc(N=[N+]=[N-])c(OC)nn1 26506911 ABCHSYPEROUHHD-UHFFFAOYSA-N 181.155 1.436 30 40 ADEB CC(=O)Nc1cc(C)nn1CCC#N 36378519 IETHPFHBAVOFJD-UHFFFAOYSA-N 192.222 1.064 30 40 ADEB in-vitro Cc1ccc(C#CCO)c(C)c1 37470689 YAUGFJKWTZWRDL-UHFFFAOYSA-N 160.216 1.647 30 40 ADEB C[C@H]1CC2=C(CCCC2=O)NC1=O 39277989 FLMLEBLKNYPOER-LURJTMIESA-N 179.219 1.150 30 40 ADEB CCCCC(C#N)C#N 39946533 IHHJYYHYSAGXEE-UHFFFAOYSA-N 122.171 1.840 30 40 ADEB N#C[C@@H](CO)C1CCCCC1 75540136 ICJBSMVXSUSFED-VIFPVBQESA-N 153.225 1.699 30 40 ADEB C[C@H]1CCC(=O)/C(=C\N(C)C)C1 82545866 IGJYUSLWISTZLQ-FZGDARCMSA-N 167.252 1.821 30 40 ADEB N#Cc1cn(C2CCCCC2)nc1N 96515745 FJWZIIGYYKFXCP-UHFFFAOYSA-N 190.250 1.842 30 40 ADEB O=CCc1ccc(O)cc1 901834 IPRPPFIAVHPVJH-UHFFFAOYSA-N 136.150 1.134 30 40 ADEB endogenous,in-man C=CCOc1ccc(O)cc1 2027619 PWRCOONECNWDBH-UHFFFAOYSA-N 150.177 1.957 30 40 ADEB in-vitro CC[C@H](CC#N)n1cccn1 12395777 CTTIUFBRNRTPSG-MRVPVSSYSA-N 149.197 1.748 30 40 ADEB C#Cc1cc(Cl)cnc1N 14007240 MJENWHNACWVDES-UHFFFAOYSA-N 152.584 1.299 30 40 ADEB Fc1ccccc1[C@@H]1CO1 19730646 YZPBMJZGHIBDAM-QMMMGPOBSA-N 138.141 1.897 30 40 ADEB in-vitro N#Cc1c(F)cccc1NCCN 21949992 ZGLTZZUTNSSTSX-UHFFFAOYSA-N 179.198 1.068 30 40 ADEB CO/N=C(\C)c1cccc([N+](=O)[O-])c1 38761622 POQRLGFLWILFNI-JXMROGBWSA-N 194.190 1.965 30 40 ADEB in-vitro COc1ncc(C#N)cc1C 71244768 IIOOEESKNIJLGN-UHFFFAOYSA-N 148.165 1.270 30 40 ADEB in-vitro COc1ccc2c(c1)CC/C2=N/O 104135277 ROZVRQXOAGSIOW-KHPPLWFESA-N 177.203 1.820 30 40 ADEB O=CC[C@@H]1CCCCO1 107114746 GILZHONTPSTKOK-ZETCQYMHSA-N 128.171 1.145 30 40 ADEB C=C(C)[C@@H](O)CC 2038914 DHNPVHJGKASNBQ-LURJTMIESA-N 100.161 1.333 30 40 ADEB C=C(C)C(=O)OC(C)OC(=O)C(=C)C 2571956 CARZNHSZGXCIJM-UHFFFAOYSA-N 198.218 1.571 30 40 ADEB N#Cc1cc2ccncc2o1 34157520 MFIZNCADACKZAC-UHFFFAOYSA-N 144.133 1.699 30 40 ADEB CC[C@@H](CC#N)N1CCOCC1 36677366 TTXCBPGTAZEPPD-VIFPVBQESA-N 168.240 1.011 30 40 ADEB C#CCOc1c(C)cccc1C(=O)O 37729680 XXQITLAIXAJBCL-UHFFFAOYSA-N 190.198 1.705 30 40 ADEB C=CCCC[C@@H](C)CO 39167990 UVGLIWCAMUOQPL-MRVPVSSYSA-N 128.215 1.971 30 40 ADEB c1cc2c(cc1[C@H]1CO1)CCO2 55026787 NKHQYVMALMRRIA-SNVBAGLBSA-N 162.188 1.693 30 40 ADEB N#C[C@H](CC(=O)O)c1ccncc1 58518907 FHKHONVJCCFICQ-QMMMGPOBSA-N 176.175 1.163 30 40 ADEB COc1cc(C#CCO)cc(OC)c1 87124233 FLGSNRFZUBUJLG-UHFFFAOYSA-N 192.214 1.048 30 40 ADEB Cc1ccc(C#C[C@@H](C)O)cc1F 95633702 FTUODRPPIFRBOQ-SECBINFHSA-N 178.206 1.866 30 40 ADEB CCCn1c(O)c(C#N)c(C)cc1=O 101140090 LPOHMYSTVUMOPY-UHFFFAOYSA-N 192.218 1.144 30 40 ADEB CC(C)(C#N)CCCS(C)(=O)=O 1595593 OUIKQGRVPXOPBC-UHFFFAOYSA-N 189.280 1.361 30 40 ADEB CC[C@@]1(C#N)O[C@@H]1C 1598466 CFLZGSAMLGMHTN-RITPCOANSA-N 111.144 1.077 30 40 ADEB C1=CC[C@@H](/C=N/n2cnnc2)CC1 4195293 VEWODIDFZJSVFR-TZZQWBKVSA-N 176.223 1.468 30 40 ADEB N#CCC[C@@H]1CCCC1=O 5134598 UVVOIPOAZZQJDF-ZETCQYMHSA-N 137.182 1.659 30 40 ADEB N#Cc1ccc(-n2cccn2)nc1 10037788 JIVJRKSMKHGTLT-UHFFFAOYSA-N 170.175 1.139 30 40 ADEB in-vitro C#Cc1cnc(Br)cn1 30678103 KRXNIMSZYUPNMP-UHFFFAOYSA-N 183.008 1.220 30 40 ADEB N#CCc1cnn(-c2ccccc2)n1 32628024 AFXYZYXQJOHKGY-UHFFFAOYSA-N 184.202 1.333 30 40 ADEB C[C@@]1(C(=O)OCc2ccccc2)CO1 38434733 HILAUPXKBRVORX-NSHDSACASA-N 192.214 1.519 30 40 ADEB in-vitro N#CC1CCN(C(=O)CC2CC2)CC1 70212657 XQGQWQFDOCMTNB-UHFFFAOYSA-N 192.262 1.549 30 40 ADEB N#Cc1nc(C(F)(F)F)ccc1N 71864004 SNDIVORLLWTSEF-UHFFFAOYSA-N 187.124 1.554 30 40 ADEB C#CCOc1c(C)cccc1C#N 221142176 DYPYLPRNGKQCFH-UHFFFAOYSA-N 171.199 1.879 30 40 ADEB CS/C(N)=N/N=C\c1ccccc1 5919070 IMCIZVRRAOVAGB-XFFZJAGNSA-N 193.275 1.698 30 40 ADEB C/N=C(\C#N)c1ccccc1 17174700 BSAIGPISPNGPDN-PKNBQFBNSA-N 144.177 1.629 30 40 ADEB C[C@H]1C[C@H](C)n2ncc(C#N)c2N1 20744765 KIAIOTGIWQVOAQ-BQBZGAKWSA-N 176.223 1.520 30 40 ADEB C=CCNc1ncc(C)cc1N 36226359 VHPGMWYDXZZNCW-UHFFFAOYSA-N 163.224 1.570 30 40 ADEB N#CCCCCN1CCC[C@H](O)C1 42222639 FDDIHEYRIUXOSP-JTQLQIEISA-N 182.267 1.137 30 40 ADEB N#CCc1cc(Cl)ccn1 44370273 JCEFJISZKHVFOP-UHFFFAOYSA-N 152.584 1.801 30 40 ADEB in-vitro N#CCc1cc([N+](=O)[O-])ccn1 63046421 YQIATTSDMWAKOX-UHFFFAOYSA-N 163.136 1.056 30 40 ADEB C[C@H](O)COc1ccc(C#N)c(F)c1 87542790 ZLPSTASIUPOQIT-ZETCQYMHSA-N 195.193 1.457 30 40 ADEB CC(C)(C)C(=O)C#N 95831704 NPBLQPWAISGYEU-UHFFFAOYSA-N 111.144 1.125 30 40 ADEB COC[C@@H](C#N)C1CCCC1 96526827 UCMYNKNRRSKZRT-SECBINFHSA-N 153.225 1.963 30 40 ADEB N#CCc1ccc2cn[nH]c2c1 97048990 LXRBXWXGPFHNAY-UHFFFAOYSA-N 157.176 1.629 30 40 ADEB in-vitro CCOc1cccc(C(=O)CC=O)c1 104465306 QZFIHQABYPXYDF-UHFFFAOYSA-N 192.214 1.857 30 40 ADEB CCS(=O)(=O)[C@@H]1CC[C@@H](C#N)C1 217945921 CXBNLEDBWYZDCA-HTQZYQBOSA-N 187.264 1.113 30 40 ADEB COC1CC(CC=O)C1 307379460 DWHJGDFQSJJUGO-UHFFFAOYSA-N 128.171 1.000 30 40 ADEB CC(C)CC/N=C1\CCCN1 3394411 RWGIPTNYLBRIKU-UHFFFAOYSA-N 154.257 1.814 30 40 ADEB Cc1ccc(C)n1NC(=O)CC#N 59549610 VNNYRQBJTNOWFU-UHFFFAOYSA-N 177.207 1.089 30 40 ADEB CC[C@@H]1OCC[C@@H]1C=O 75523146 BIWHGSNZVKXHSK-RQJHMYQMSA-N 128.171 1.000 30 40 ADEB N#Cc1scnc1Br 82391145 GTEMTZDTAHQBER-UHFFFAOYSA-N 189.037 1.777 30 40 ADEB in-vitro N#Cc1ccc2c(CCN)c[nH]c2c1 82878032 UZXBHUHYYSAFKG-UHFFFAOYSA-N 185.230 1.541 30 40 ADEB OCC/N=C\c1c[nH]c2ccccc12 104051178 FMKKGXHWJSVLSJ-GHXNOFRVSA-N 188.230 1.579 30 40 ADEB CC1=C/C(=N\O)C(C)=CC1=O 104119967 WFVOBEKDHZJVHM-VQHVLOKHSA-N 151.165 1.292 30 40 ADEB COC(=O)CCC#C[Si](C)(C)C 196041280 DJLBZWDVQRNPBX-UHFFFAOYSA-N 184.311 1.820 30 40 ADEB N#Cc1nccnc1OCC1CCC1 585654731 KYNDIXRVYUIHQO-UHFFFAOYSA-N 189.218 1.527 30 40 ADEB C=C(C)c1ccccc(=O)c1O 82544 AYEFINNLGCCCNK-UHFFFAOYSA-N 162.188 1.786 30 40 ADEB in-vitro C=CC[S@@](=O)c1ccccc1 396309 RLLJHMBTZSGFAS-NSHDSACASA-N 166.245 1.980 30 40 ADEB N#C[C@@H](C(=O)O)c1ccccc1 2019379 DKFPBXQCCCIWLC-MRVPVSSYSA-N 161.160 1.378 30 40 ADEB C=Nc1ccc([N+](=O)[O-])cc1 4783136 HXHIWKCPLNZQQD-UHFFFAOYSA-N 150.137 1.927 30 40 ADEB CC1=NOC(=O)C1=C(C)C 11919383 WNWYPLKVKORFFL-UHFFFAOYSA-N 139.154 1.256 30 40 ADEB C[C@H](NO)/C(=N\O)c1cccs1 15919651 YRMIAEIJPCKYMA-AZGYBRILSA-N 186.236 1.294 30 40 ADEB C=CCN(CC=C)c1ncccc1N 20317354 JDEPFHIMNYFYSH-UHFFFAOYSA-N 189.262 1.842 30 40 ADEB C=CCCN[C@@H](CC(C)C)C(=O)OC 70592093 PBGIUTJOTXVIDB-JTQLQIEISA-N 199.294 1.740 30 40 ADEB C=CC[C@H](C#N)C(C)=O 104515495 OVPLFOJUXXFFDY-SSDOTTSWSA-N 123.155 1.291 30 40 ADEB N#CCCCOC(F)(F)F 219106004 QTXOKOJKGITLKE-UHFFFAOYSA-N 153.103 1.827 30 40 ADEB C=CCSCC(=O)OC 1626921 XUIRWMWZYBMPQC-UHFFFAOYSA-N 146.211 1.079 30 40 ADEB in-vitro CN(C)/C=N/c1ccccc1C#N 20287186 DZVOLCHPUOIJJV-XYOKQWHBSA-N 173.219 1.780 30 40 ADEB in-vitro CO/N=C1\C[C@H]2CC[C@]1(C(=O)O)C2 217764907 LZOHEIJOHJIBDT-MVDVESHMSA-N 183.207 1.264 30 40 ADEB N#Cc1cc2c(nc1N)CCCC2=O 20636255 VMGWWKYFFQXRJW-UHFFFAOYSA-N 187.202 1.054 30 40 ADEB C1CCC(C[C@H]2CO2)C1 34077503 PSBATMRQJOXMIS-QMMMGPOBSA-N 126.199 1.966 30 40 ADEB in-vitro C=CCCCC(=O)CC(C)=O 36533226 VLUPHLVECZVUPY-UHFFFAOYSA-N 154.209 1.891 30 40 ADEB N#Cc1ccc([C@@H]2C[C@@H]2C(=O)O)cc1 37380797 FTHLUIBYGIBEIZ-UWVGGRQHSA-N 187.198 1.746 30 40 ADEB O[C@@H](CS)c1ccc2c(c1)OCO2 73633124 ULQBWTJLLQSWGJ-ZETCQYMHSA-N 198.243 1.379 30 40 ADEB C#Cc1ccc(C#C)c(N)c1 82046672 KLXIWNNKFUMLDY-UHFFFAOYSA-N 141.173 1.231 30 40 ADEB CCCO[C@@H]1CCC[C@H]2O[C@H]12 104337627 IETAPGPPPCOHRQ-IWSPIJDZSA-N 156.225 1.733 30 40 ADEB N#C[C@H]1C[C@H](C(F)(F)F)C[C@H](O)C1 225757081 XLVQGZUMOVTDSF-LYFYHCNISA-N 193.168 1.849 30 40 ADEB Cn1c(C#N)cc(N)c1N1CCCC1 225864394 MTPGEWDSVOXXBZ-UHFFFAOYSA-N 190.250 1.079 30 40 ADEB Cc1ccc([C@H]2CNC[C@H]2C#N)s1 409423921 VZAFJFWWBKXCMY-BDAKNGLRSA-N 192.287 1.883 30 40 ADEB CC(C)[C@@H](O)C#C[C@H](O)C(C)C 1596800 FHOQZOTZSZDBES-UWVGGRQHSA-N 170.252 1.024 30 40 ADEB O/N=C1\CCC[C@H]1N1CCCCC1 5375760 WLNHPTJVEZBQTQ-OYVNLZQHSA-N 182.267 1.855 30 40 ADEB CN/N=C/c1cnc2ccccc2n1 5668635 WRBBYJPMVAEPCU-NTUHNPAUSA-N 186.218 1.183 30 40 ADEB C/C(=N/O)c1cccs1 12362674 HODHTVIKKXGOCP-ALCCZGGFSA-N 141.195 1.946 30 40 ADEB in-vitro C#C[C@@H](O)c1ccc(C)cc1 21998414 QNRVVPCYHOFMFO-SNVBAGLBSA-N 146.189 1.662 30 40 ADEB COc1cccc([C@H](C)C=O)c1 39368214 FMKPGKIYGGLNNJ-MRVPVSSYSA-N 164.204 1.998 30 40 ADEB C#Cc1ccc(F)nc1 49581937 VOBVNAROKVDQSV-UHFFFAOYSA-N 121.114 1.202 30 40 ADEB in-vitro C#Cc1ccc(C=O)o1 73633023 GLKRAHZOHLVTTM-UHFFFAOYSA-N 120.107 1.073 30 40 ADEB C[C@@H](O)CC#Cc1cccc(F)c1 95632461 OSPVBSXFFVCTFE-SECBINFHSA-N 178.206 1.948 30 40 ADEB C/N=C(\Cl)c1ccco1 100378540 UHTJFEFITNPRJZ-VURMDHGXSA-N 143.573 1.895 30 40 ADEB C[C@@]12CC[C@@](C)(O1)[C@@H](C#N)C2 101419664 HOBHWASTCNRNFE-HRDYMLBCSA-N 151.209 1.858 30 40 ADEB in-vitro COC(=O)C1=CC(=O)[C@H]2CCCC[C@H]12 104275848 AYJPOMUIJCKGMH-YUMQZZPRSA-N 194.230 1.475 30 40 ADEB N#CC(=O)c1ccc(C#N)cc1 104678361 DPIPIONQMWAHNU-UHFFFAOYSA-N 156.144 1.265 30 40 ADEB CO/N=C1\C[C@@H]2CC[C@@]1(C(=O)O)C2 217764992 LZOHEIJOHJIBDT-UCBSOIHYSA-N 183.207 1.264 30 40 ADEB Cc1cc(C#N)c(N)cc1[N+](=O)[O-] 725384974 JKDRKGUYIYSRDK-UHFFFAOYSA-N 177.163 1.357 30 40 ADEB Cc1occc1C(=O)CC#N 161229 GHZZELMXQVEVPO-UHFFFAOYSA-N 149.149 1.684 30 40 ADEB in-vitro CCCC[C@@H](N)C#N 13549157 FHKPTEOFUHYQFY-ZCFIWIBFSA-N 112.176 1.027 30 40 ADEB N#C[C@@H]1COc2ccccc21 24323066 XPTPWDPXDUXMLM-SSDOTTSWSA-N 145.161 1.686 30 40 ADEB N#Cc1ccsc1C=O 75525500 FDONRZJCFROGIC-UHFFFAOYSA-N 137.163 1.432 30 40 ADEB CC1(C)CNCc2c(C#N)cccc21 91365928 HDWYBTIBSACTLF-UHFFFAOYSA-N 186.258 1.939 30 40 ADEB C=CCCC(=O)C1CCNCC1 91690272 RRAFAJJWQBHNEF-UHFFFAOYSA-N 167.252 1.521 30 40 ADEB COc1ccc(C#C[C@@H](C)O)cc1F 95632216 CEJXWGZZSJYQOZ-MRVPVSSYSA-N 194.205 1.567 30 40 ADEB CCC(CC)COC(=O)CC#N 95862969 FVKDMAZNKWXVHZ-UHFFFAOYSA-N 169.224 1.879 30 40 ADEB CC(=O)/C(Cc1ccccc1)=N\O 104329411 NOFJMXHDQYZHBT-KHPPLWFESA-N 177.203 1.648 30 40 ADEB C#CC1(NC)CCCCC1 104620640 HPGKCCHSPWZPQP-UHFFFAOYSA-N 137.226 1.542 30 40 ADEB CC1(C)CN[C@](C)(C#N)C1 104703924 IHMOUVCHLQZQEH-QMMMGPOBSA-N 138.214 1.288 30 40 ADEB C[C@H]1C[C@H]1C#N 1766054 MWIZMXFPLVYCEB-WHFBIAKZSA-N 81.118 1.166 30 40 ADEB C[C@H](Oc1ccc(C#N)cc1)C(=O)O 4200451 KXNITAHHTSHYPY-ZETCQYMHSA-N 191.186 1.410 30 40 ADEB in-vitro N#CCOc1ccc(CN)cc1 37509554 UPMAFYAOLWJSSB-UHFFFAOYSA-N 162.192 1.048 30 40 ADEB in-vitro CCC1(C=O)CC1 79601053 QNAJNOKTSIAJIL-UHFFFAOYSA-N 98.145 1.376 30 40 ADEB C#CCOCC1(C#N)CCC1 85390323 CBNUCUKBYWHBHX-UHFFFAOYSA-N 149.193 1.330 30 40 ADEB Cn1ccc2cc(C#N)ccc2c1=O 95628777 NGGNBQMMMBXBRU-UHFFFAOYSA-N 184.198 1.410 30 40 ADEB COc1ccc(F)cc1C#C[C@H](C)O 95633653 NMYSHKVPTBFOKZ-QMMMGPOBSA-N 194.205 1.567 30 40 ADEB Cc1cnc2[nH]cc(C#N)c2c1 95919821 SCDAWQXIEIXTNQ-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB C[C@H](C=O)C1CCOCC1 107396815 PVDKDQFFDBUGDG-SSDOTTSWSA-N 142.198 1.248 30 40 ADEB CC(=O)N[C@H](C#N)c1cccc(F)c1 1400983 SEIFDLXHOZAACL-SNVBAGLBSA-N 192.193 1.526 30 40 ADEB C=CC(=O)CCC 2039390 JTHNLKXLWOXOQK-UHFFFAOYSA-N 98.145 1.542 30 40 ADEB biogenic CCc1c(C)nn(C(=O)CC#N)c1C 4060764 CXSHJAKATNVMKG-UHFFFAOYSA-N 191.234 1.616 30 40 ADEB CC1=CC(=O)CC[C@@]12CCOC2=O 5618649 PYYMRGNZJGFGIJ-SNVBAGLBSA-N 180.203 1.229 30 40 ADEB C=CC#CCN1CCCC1 26803124 SEUDTYWJAVIJEI-UHFFFAOYSA-N 135.210 1.272 30 40 ADEB C=CCOC(=O)c1ccc(F)c(N)c1 39082930 SNZWNIMUYPJNCE-UHFFFAOYSA-N 195.193 1.751 30 40 ADEB Cc1cccc2c1/C(=N/O)C(=O)N2C 46085143 LGQUAYNEFBGXQR-LUAWRHEFSA-N 190.202 1.150 30 40 ADEB C=CCNC(=O)Cc1csc(C)n1 58166227 DLAWLYQJTSTINM-UHFFFAOYSA-N 196.275 1.296 30 40 ADEB C=C[C@@H](N)c1cccc(OC)c1 83119951 LPSCNJIFXYAFMF-SNVBAGLBSA-N 163.220 1.881 30 40 ADEB C1=CC[C@]2(CC[C@@H]3O[C@@H]32)COC1 95951336 OBWLQGTWZQAKNG-GUBZILKMSA-N 166.220 1.511 30 40 ADEB C[C@@]12CC[C@@H]1C(=N/O)/C2=N\O 104374211 VWVPJKROBBBABP-GBVOCYHSSA-N 154.169 1.077 30 40 ADEB SCC1CCC1 112970341 BSEUUPXORXVBTB-UHFFFAOYSA-N 102.202 1.716 30 40 ADEB C=CCn1nc(C2CC2)c(C#N)c1N 225836810 NNRXJVVRDRGFJK-UHFFFAOYSA-N 188.234 1.400 30 40 ADEB Cc1ccc(C=NO)o1 252370140 VJBRLHBYLMMWER-UHFFFAOYSA-N 125.127 1.396 30 40 ADEB N#Cc1csc2nnsc12 337161 PPGZCQLMTHOPGU-UHFFFAOYSA-N 167.218 1.624 30 40 ADEB [O-][N+]#Cc1ccccc1 6095713 QUNPTMGXSSDZHZ-UHFFFAOYSA-N 119.123 1.865 30 40 ADEB in-vitro C=C(CO)c1ccncc1 8100978 KRQAKTLJNCKGLB-UHFFFAOYSA-N 135.166 1.087 30 40 ADEB Cc1cc(C=O)c(C)n1CC#N 32627350 DQYBGDNUCFYOCC-UHFFFAOYSA-N 162.192 1.441 30 40 ADEB in-vitro CC(C)(C)[C@H]1C[C@@H]1C=O 34253043 RGFYOHJJQNWMNP-RQJHMYQMSA-N 126.199 1.868 30 40 ADEB C#C[C@H](N)Cc1cccc(F)c1 83946134 QBIKDYINKQLBRS-JTQLQIEISA-N 163.195 1.329 30 40 ADEB Cc1cc2c([nH]1)C=CC(=N\O)/C2=N/O 101363247 WSWIXIKKOATKGC-HZOWPXDZSA-N 191.190 1.358 30 40 ADEB CC1(C)CN[C@@](C)(C#N)C1 104703927 IHMOUVCHLQZQEH-MRVPVSSYSA-N 138.214 1.288 30 40 ADEB O=CC1CC(OC(F)(F)F)C1 1857794720 NEEMTIJYTPLEEZ-UHFFFAOYSA-N 168.114 1.500 30 40 ADEB C=CC[C@@H](O)c1ccco1 403958 LCSKPZJIQPMRAV-SSDOTTSWSA-N 138.166 1.889 30 40 ADEB in-vitro CCCCCCCNCC(=O)O 1687626 ZHABVKVHMOPJPW-UHFFFAOYSA-N 173.256 1.631 30 40 ADEB in-vitro O=[N+]([O-])c1ccc(/C=C\C=C=NO)o1 8615562 RDELYVOPLMESBS-IWQZZHSRSA-N 194.146 1.816 30 40 ADEB C[C@@H](C#N)Oc1ccccc1 11834608 MBVIMYRMRHPFKN-QMMMGPOBSA-N 147.177 1.977 30 40 ADEB in-vitro CCOC(=O)C/N=C\c1ccccc1 17176299 PRQUMJAKVLLZHP-WQLSENKSSA-N 191.230 1.669 30 40 ADEB N#Cc1ncc(Cl)c(N)c1Cl 19791605 CXVYNIRNLBDQKH-UHFFFAOYSA-N 188.017 1.842 30 40 ADEB Cc1ccc(-c2n[nH]nc2C#N)cc1 28876097 SYPJOSSWJOUPDE-UHFFFAOYSA-N 184.202 1.652 30 40 ADEB C=CCC(F)(F)C(=O)OCC 34214341 YWORETBGSIWDRB-UHFFFAOYSA-N 164.151 1.761 30 40 ADEB in-vitro N#CCc1nc(Cl)ccc1[N+](=O)[O-] 34480686 VWQYUNFEEYPSFJ-UHFFFAOYSA-N 197.581 1.709 30 40 ADEB C#Cc1ccc2[nH]cnc2c1 45238614 WYWIKKGBVPHYFC-UHFFFAOYSA-N 142.161 1.544 30 40 ADEB C=C(C)[C@H](N)C(C)C 72207866 KTQNAIJPPUISRT-ZETCQYMHSA-N 113.204 1.546 30 40 ADEB CCN(C)c1ncc(/C=N/O)cc1C 72222188 NAEVBELNCVZGOD-KPKJPENVSA-N 193.250 1.654 30 40 ADEB Cn1nc(C(C)(C)C)c(C#N)c1N 82397716 YLNVFGZQNVZKRR-UHFFFAOYSA-N 178.239 1.171 30 40 ADEB O/N=C/C(=N/O)c1ccccc1 95953054 MLXJSLOEWNSWKU-BXXMFMFASA-N 164.164 1.325 30 40 ADEB COC(=O)c1ccc(N)c(CC#N)c1 1565504793 KQVJZKYKVPLNEW-UHFFFAOYSA-N 190.202 1.121 30 40 ADEB C#CCOC(=O)c1ccc(OC)cc1 1590124 LYTIBVJBIRGRAK-UHFFFAOYSA-N 190.198 1.485 30 40 ADEB CC1(C)CC(=O)[C@@](C)(C=O)C1 3851260 WFZUMRRSSAKEIO-SECBINFHSA-N 154.209 1.581 30 40 ADEB CN1OC(=O)N(C)[C@H]1c1ccccc1 5812877 AWZBQNWWVHQYRB-SECBINFHSA-N 192.218 1.614 30 40 ADEB C=C[C@](C)(O)C/C=C/C(C)(C)O 15120346 QEOHJVNDENHRCH-FGEFZZPRSA-N 170.252 1.641 30 40 ADEB endogenous,in-man CC(C)CN(CC(C)C)C[C@H]1CO1 42034017 GNAONKWQLHCEPS-NSHDSACASA-N 185.311 1.999 30 40 ADEB COc1cccc(C[C@@H](C#N)CO)c1 63064090 JXRFZNCKOIFVOD-JTQLQIEISA-N 191.230 1.370 30 40 ADEB Cc1nc(N2CCCC2)ccc1C#N 72224511 SFGKPOLUBRLPGI-UHFFFAOYSA-N 187.246 1.862 30 40 ADEB N#CC1(c2cc(C(=O)O)ccn2)CC1 222123858 GRFCEQJJEABMPE-UHFFFAOYSA-N 188.186 1.335 30 40 ADEB [BH3-][P+](C)(C)C1CCCCC1 226678832 JMJSMCAIHWCYNL-UHFFFAOYSA-N 158.034 1.877 30 40 ADEB C=CCO[C@H]1CO[C@]2(CCCNC2)C1 306139279 STVRYIGTAYZQIT-GHMZBOCLSA-N 197.278 1.100 30 40 ADEB CC(CS)CS 4353093 TZROMDFHBOFGOZ-UHFFFAOYSA-N 122.258 1.482 30 40 ADEB C/C(=N\C(C)(C)C)N1CCOCC1 17122841 VZSAKSWWKCJMTR-PKNBQFBNSA-N 184.283 1.536 30 40 ADEB Cc1c[nH]c(=O)n1-c1cccc(C#N)c1 38342206 VXIVTYLTTCAYQN-UHFFFAOYSA-N 199.213 1.346 30 40 ADEB in-vitro C#Cc1ccc(C#C)nc1 39048887 XTNNSWWCUMBUHY-UHFFFAOYSA-N 127.146 1.044 30 40 ADEB CCc1cc(C)[nH]c(=O)c1C#N 82522588 MHVYOUDSNFUIIX-UHFFFAOYSA-N 162.192 1.117 30 40 ADEB C=CCOc1cnccn1 140911621 XPDIZRLTKZNKRD-UHFFFAOYSA-N 136.154 1.041 30 40 ADEB C=CC1(S(=O)(=O)CC)CC1 217771794 NOIFJDUHTURZEY-UHFFFAOYSA-N 160.238 1.140 30 40 ADEB CN(C)Cc1cc(C#N)cc(O)c1O 225722926 DBYJFPGDOAUUOF-UHFFFAOYSA-N 192.218 1.031 30 40 ADEB N#C[C@]12CCCC[C@@H]1CNC2 409423130 OYQGTNGDZMQNDU-BDAKNGLRSA-N 150.225 1.290 30 40 ADEB CCOc1ccc(/C(C)=N/N)cc1 5092646 IGBYRIDDZZRWIA-XYOKQWHBSA-N 178.235 1.768 30 40 ADEB Cc1nnc(SCCC#N)s1 5943330 VVSDGLYQFPFFJB-UHFFFAOYSA-N 185.277 1.852 30 40 ADEB CN(C)[C@@H](C#N)c1ccco1 19619920 BEWJBWOTPJWGOX-ZETCQYMHSA-N 150.181 1.406 30 40 ADEB CCCCN=C(N(C)C)N(C)C 32162827 ABQPZGFRMFRBBC-UHFFFAOYSA-N 171.288 1.266 30 40 ADEB N#CC(C#N)C1CCCC1 32215489 QPZTZAUCZLSRJQ-UHFFFAOYSA-N 134.182 1.840 30 40 ADEB CC(C)(C)C#C/C=C\CO 71602941 GALYLLJOCKLAGD-XQRVVYSFSA-N 138.210 1.584 30 40 ADEB N#Cc1cc(Br)ncn1 95709460 XWNQUGUXLJMAIB-UHFFFAOYSA-N 183.996 1.111 30 40 ADEB in-vitro C=CCO/N=C(/C)C(=O)OCC 96525447 JNEVEZUOYJVLSB-CLFYSBASSA-N 171.196 1.128 30 40 ADEB C[C@]12CN(N)[C@]3(C#N)C[C@H]1CC[C@@]23C 100746603 KOBZMOTXVJXKAM-RCWTZXSCSA-N 191.278 1.264 30 40 ADEB CC(C)(O)c1cccc(C#N)c1 122067992 MPCIWYWNQBXEGC-UHFFFAOYSA-N 161.204 1.786 30 40 ADEB CN1C[C@@H](C=O)c2ccccc21 138493868 BPNDNIJCWZBABN-QMMMGPOBSA-N 161.204 1.419 30 40 ADEB O=C(NO)c1coc(C(F)(F)F)c1 217595107 HGWHYVKHFWBEKN-UHFFFAOYSA-N 195.096 1.417 30 40 ADEB Cc1cn(CC#N)c2ncccc12 238491187 CSFCSIOTUQOJLA-UHFFFAOYSA-N 171.203 1.868 30 40 ADEB O=C[C@@H]1C[C@H]1[C@@H]1CCCO1 242463798 DLZPSPNLRUNYHD-RNJXMRFFSA-N 140.182 1.000 30 40 ADEB C#CCNc1ncnc(Cl)c1NC 256050222 DFPBFBUAVWPKLB-UHFFFAOYSA-N 196.641 1.217 30 40 ADEB C=CCn1c(O)nnc1C1CCC1 585652444 ZYFMAPHVROPPDL-UHFFFAOYSA-N 179.223 1.437 30 40 ADEB CC(=O)c1cc(O)cc(N)c1C#N 157994 PBQZFGHPXIXUAH-UHFFFAOYSA-N 176.175 1.049 30 40 ADEB N#CCc1noc2ccccc12 1865720 KQSZMYURDCQPJU-UHFFFAOYSA-N 158.160 1.894 30 40 ADEB N/C(=N\O)c1ccc2ccccc2n1 2547416 DEQWPCQMOAQNTF-UHFFFAOYSA-N 187.202 1.329 30 40 ADEB O=C1CCn2ccc3c2C1=CCC3 2555393 XOMCWUAQMIBCIS-UHFFFAOYSA-N 173.215 1.791 30 40 ADEB O=C1CCCCC/C1=C/O 4794533 NEKQNBBSVZDVFI-SREVYHEPSA-N 140.182 1.962 30 40 ADEB CN(C)/C=N/c1ccc2[nH]ncc2c1 12336438 IKHIJBBLEIEYOW-YRNVUSSQSA-N 188.234 1.784 30 40 ADEB CCO/C(=N/O)c1ccccc1 12495648 JGVKGYPQYMCAEA-MDZDMXLPSA-N 165.192 1.859 30 40 ADEB N#Cc1ccc(-c2n[nH]cc2C=O)cc1 34956919 KBPVXCZCKMUARN-UHFFFAOYSA-N 197.197 1.761 30 40 ADEB CC(C)(C)OC(=O)N(CC=O)C1CC1 57340728 KAANMRBBQPMXBR-UHFFFAOYSA-N 199.250 1.585 30 40 ADEB C#CCN1CCC(C)(C)CC1 60313620 VTTSYCSMXOZFGP-UHFFFAOYSA-N 151.253 1.742 30 40 ADEB COCC/N=C(/N)Cc1ccccc1 62995049 RTVUULMGQJAQBY-UHFFFAOYSA-N 192.262 1.233 30 40 ADEB Cn1cc(/C=N\O)c2ccccc21 100638409 KUHURMPQAAFGNR-WDZFZDKYSA-N 174.203 1.986 30 40 ADEB N#CC[C@H](NN)c1ccccc1Cl 104562333 BEBFEVDZIPMBGI-VIFPVBQESA-N 195.653 1.758 30 40 ADEB CC(C)(NO)C(=NO)c1ccccc1 254380484 FLVMMVWWXZODIT-UHFFFAOYSA-N 194.234 1.622 30 40 ADEB N#Cc1c[nH]c2c(F)nccc12 953068471 PCVRZXZEGDMNQT-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB O=C(/C=N\O)c1ccccc1 4536813 MLNKXLRYCLKJSS-TWGQIWQCSA-N 149.149 1.329 30 40 ADEB C/C(=N\Nc1nnn[nH]1)C(C)(C)C 5382177 JGZOEPSSKRVIEO-VMPITWQZSA-N 182.231 1.034 30 40 ADEB C/C(=N\O)c1ccc(C)o1 6234240 HZNJITMIJAXIJG-SOFGYWHQSA-N 139.154 1.786 30 40 ADEB c1ccc2c(c1)CCN(C[C@H]1CO1)C2 22171967 OBDIDGKANKNXDV-LBPRGKRZSA-N 189.258 1.444 30 40 ADEB in-vitro CCNc1oc(CC)nc1C#N 26841197 MXEDJWVZYYYBDP-UHFFFAOYSA-N 165.196 1.540 30 40 ADEB C=C1OC(=O)O[C@@]1(C)Cl 34454846 DHRYDCOBLQUKRM-RXMQYKEDSA-N 148.545 1.622 30 40 ADEB in-vitro O=[N+]([O-])c1cccc(C/C=N/O)c1 34484511 MCXWEZIQFMDECK-WEVVVXLNSA-N 180.163 1.597 30 40 ADEB C#CC[C@@H](O)c1cccnc1 39050233 VXYZPCARVIBTEF-SECBINFHSA-N 147.177 1.138 30 40 ADEB N#Cc1c[nH]c2cc(N)ccc12 40763460 VWEPNRNPXXROIV-UHFFFAOYSA-N 157.176 1.622 30 40 ADEB in-vitro CC(C)Nc1ccc(/C=N/O)cn1 72225056 SQYDEIXJLOYDIK-IZZDOVSWSA-N 179.223 1.710 30 40 ADEB COC(=O)[C@H](C)[C@H](C)S 86294502 FVYZIVHUXNAJAL-UHNVWZDZSA-N 148.227 1.114 30 40 ADEB Cc1cc(F)c(C#N)cc1[N+](=O)[O-] 96035891 FSHNWWKZVLPEQS-UHFFFAOYSA-N 180.138 1.914 30 40 ADEB in-vitro N#C/C(=N\O)c1ccc2ccccc2n1 108523696 UMGLLXYNGQFIGJ-SDNWHVSQSA-N 197.197 1.937 30 40 ADEB C=CCN1C(=O)c2ccccc2[C@@H]1O 136820935 NLIXNTMYAJXIIF-JTQLQIEISA-N 189.214 1.319 30 40 ADEB c1cc2c(cc1[C@H]1CO1)OCC2 217547646 CCZLUZVHFVYAMV-SNVBAGLBSA-N 162.188 1.693 30 40 ADEB CN(C)/N=C/c1ccc(C(=O)O)cc1 1757733 IFFZFNUUKJLEST-YRNVUSSQSA-N 192.218 1.280 30 40 ADEB CCOS(=O)(=O)C[C@@H](C)C(C)C 2045919 CNNYYEDRFZCIHY-MRVPVSSYSA-N 194.296 1.645 30 40 ADEB CN(C)/C=C1/Cn2cccc2C1=O 11565443 UINZBNFZRXZRGX-VURMDHGXSA-N 176.219 1.130 30 40 ADEB N#Cc1c(-c2ccco2)noc1N 11851125 PUJJVDSMGLPWPR-UHFFFAOYSA-N 175.147 1.388 30 40 ADEB in-vitro C/C(CC(C)(C)N1CC1)=N\O 17380650 BFYDBEQDXJFISH-VQHVLOKHSA-N 156.229 1.321 30 40 ADEB COc1ccc([C@H]2CO2)cc1F 19476791 GFIMPLNCBXJOJS-SECBINFHSA-N 168.167 1.906 30 40 ADEB in-vitro C=CC[C@H]1CCCNC1=O 39629539 POUVZFTXVMKOFT-ZETCQYMHSA-N 139.198 1.089 30 40 ADEB C[C@@H]1CC[C@@H](C=O)C1 79165992 CFABTXHHYMKPEQ-RNFRBKRXSA-N 112.172 1.622 30 40 ADEB in-vitro CCC[C@]1(C)O[C@@]1(C)C(=O)OC 85658062 XUTWPXHQGVHZON-IUCAKERBSA-N 172.224 1.507 30 40 ADEB C=CC[N+]1(C)[C@H]2CC[C@H]1CC(O)C2 100929457 SDNMXQHFYFCRPC-JYBOHDQNSA-N 182.287 1.305 30 40 ADEB N#CC1CCC2(CC1)COC2 259711508 VTFSFVRNXZPJFH-UHFFFAOYSA-N 151.209 1.717 30 40 ADEB N#CCn1cc(C=NO)c2ccccc21 409384703 FLHYLUKWJVMNOA-UHFFFAOYSA-N 199.213 1.973 30 40 ADEB N#Cc1cc(C(=O)O)c2ccccc2n1 14982557 KMGKEMOFLRSBHM-UHFFFAOYSA-N 198.181 1.805 30 40 ADEB N#Cc1ccc(Br)nn1 72204571 AEVIUUDDMKPRHQ-UHFFFAOYSA-N 183.996 1.111 30 40 ADEB in-vitro CC1(C)N=C(/C=N\O)C(C)(C)N1O 104306545 AZWKRLPBJNSCBP-UITAMQMPSA-N 185.227 1.107 30 40 ADEB CO[C@@H](C)C[C@H](CC=O)OC 104505474 MJSVCHIPSRCCAI-YUMQZZPRSA-N 160.213 1.015 30 40 ADEB N#CC1CCC(N2CCOCC2)CC1 113215736 YBUZPJVHMZIAIF-UHFFFAOYSA-N 194.278 1.401 30 40 ADEB N#CC(=N\O)/C(=N\O)c1ccccc1 216820770 OMQXRBPFXVXZMI-OJOCYUAFSA-N 189.174 1.219 30 40 ADEB C=CC[N+]1(C)C[C@@H](C)C(=O)C[C@H]1C 1243147 PBLAJCVHPRXGKV-UVTZGIPTSA-N 182.287 1.616 30 40 ADEB CCCCCC(=O)OC[C@H]1CO1 2017969 LYJNHHFSQGRJFP-MRVPVSSYSA-N 172.224 1.509 30 40 ADEB in-vitro Cn1c(N)nc2ccc(C#N)cc21 5116662 CNGVAAVGGINQTB-UHFFFAOYSA-N 172.191 1.027 30 40 ADEB in-vitro CC(C)CC[C@H]1CO1 32183002 XXVUOMFVRJIVLH-ZETCQYMHSA-N 114.188 1.821 30 40 ADEB in-vitro COC(=O)/C(=N\O)c1ccccc1 33957324 LKVXRLSGZJUHDZ-NTMALXAHSA-N 179.175 1.038 30 40 ADEB COC(=O)[C@]1(C)O[C@]1(C)CC(C)C 85658052 WZFNPMRUSGUGSC-ZJUUUORDSA-N 186.251 1.753 30 40 ADEB C(#CC1CCNCC1)c1cccnc1 96509823 CANDWZXVRITQNI-UHFFFAOYSA-N 186.258 1.433 30 40 ADEB C[C@@H](/N=C/c1ccccc1)C(=O)O 104108434 ZWCWCFVOZXCYOX-XAPLUZPNSA-N 177.203 1.579 30 40 ADEB CC1(C)[C@H]2CC[C@]1(C)/C(=N\O)[C@H]2N 245240113 OGTKYQNLHJRKMD-VQMYHTNYSA-N 182.267 1.600 30 40 ADEB C[C@H]1CCC[C@H](C)N1CC#C[C@@H](C)O 1234577 OJLCSTOZJSMUKT-SDDRHHMPSA-N 195.306 1.634 30 40 ADEB O=CCc1ccc2ccccc2n1 1462856 HZYCUVLOBNNEKD-UHFFFAOYSA-N 171.199 1.976 30 40 ADEB COc1ccc(OCC=O)cc1 1696960 CUMIGPPRWNRSMW-UHFFFAOYSA-N 166.176 1.273 30 40 ADEB O=CCn1ccc(C(F)(F)F)n1 2537479 FVZFAEBVAIXIGI-UHFFFAOYSA-N 178.113 1.101 30 40 ADEB O=CCCc1ccccn1 19682804 BLYPSHVDSAPASP-UHFFFAOYSA-N 135.166 1.213 30 40 ADEB Brc1cc([C@@H]2CO2)on1 34109521 UZUMNQDSSAUUHV-BYPYZUCNSA-N 189.996 1.508 30 40 ADEB CC[C@H](CC#N)N1CCOCC1 36677367 TTXCBPGTAZEPPD-SECBINFHSA-N 168.240 1.011 30 40 ADEB O=CCc1cc(F)c(F)c(F)c1 43502336 UWOQYJMJCAPGOD-UHFFFAOYSA-N 174.121 1.845 30 40 ADEB Cc1cccc2c1/C(=N\O)C(=O)N2 44928734 GGSZAJSMPSBGSE-UHFFFAOYSA-N 176.175 1.125 30 40 ADEB C=C(C)[C@@H](N)C(C)C 72207865 KTQNAIJPPUISRT-SSDOTTSWSA-N 113.204 1.546 30 40 ADEB CC(C)(C)[C@H](O)C#C[C@H](O)C(C)(C)C 95611865 DMVCWQSRHILFAA-AOOOYVTPSA-N 198.306 1.804 30 40 ADEB Cc1ccncc1C(=O)CC#N 257197554 CPAYICABFSCYGU-UHFFFAOYSA-N 160.176 1.486 30 40 ADEB CCCCCCCOC(=O)CO 1592157 IIOOMEJFHOOGOO-UHFFFAOYSA-N 174.240 1.492 30 40 ADEB COc1cc(/C=N/N(C)C)ccc1O 1604458 YWXYNEIDUVXHOK-YRNVUSSQSA-N 194.234 1.296 30 40 ADEB O=CCC[C@@H]1CCOC1 35569291 ZQDRYRZNUHALDS-SSDOTTSWSA-N 128.171 1.002 30 40 ADEB in-vitro C#CCOC(=O)NCCCC 35635759 JTDBXHIIVZZXDH-UHFFFAOYSA-N 155.197 1.146 30 40 ADEB Cc1cccc(C#CCO)c1 37470401 RFIKWNCBYZLXAV-UHFFFAOYSA-N 146.189 1.339 30 40 ADEB CC[C@@]1(C(C)C)O[C@H]1C(=O)OC 84324372 MEIMZNNNRFZQOT-CBAPKCEASA-N 172.224 1.363 30 40 ADEB O=CCC(=O)c1cccc(F)c1 100864974 RSLGNTCQVMAMRM-UHFFFAOYSA-N 166.151 1.597 30 40 ADEB N#Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 4342477 QXFXDEHCVXHEBX-UHFFFAOYSA-N 193.118 1.375 30 40 ADEB CCSCCS 5298875 IYQVQZXLTJHEKZ-UHFFFAOYSA-N 122.258 1.669 30 40 ADEB in-vitro C1C[C@@H]2C[C@H]1C[C@@]21CO1 6691890 PTEQKBGZDDLLIY-XLPZGREQSA-N 124.183 1.575 30 40 ADEB CN(C)c1cc(C#N)ccn1 19476608 MYTZNZISOYDPSD-UHFFFAOYSA-N 147.181 1.019 30 40 ADEB in-vitro C#CC(C)(C)N1CC[C@H](O)[C@H](C)C1 19798216 NRUDMNCWYTZHLH-ZJUUUORDSA-N 181.279 1.101 30 40 ADEB C=C[C@H]1CCCC[C@@H]1O 33823020 CEBPBNSXJDTCPS-YUMQZZPRSA-N 126.199 1.724 30 40 ADEB Cc1ccc(C#N)c(NC2CC2)n1 44419333 AJJBVKLYQJZMDS-UHFFFAOYSA-N 173.219 1.836 30 40 ADEB N#Cc1cccc(OCC(F)F)n1 88611719 SSYANEDKQYPCCD-UHFFFAOYSA-N 184.145 1.597 30 40 ADEB C=CCn1nnc2cc(N)ccc21 218254508 VKIDYVXYFPEKHO-UHFFFAOYSA-N 174.207 1.200 30 40 ADEB CC1(CC#N)CC(=O)C1 218563818 NXHBGJIJXKKIRL-UHFFFAOYSA-N 123.155 1.269 30 40 ADEB CCN1CC=CC[C@@H]1C#N 257198122 UBKUNQJMBZADIQ-MRVPVSSYSA-N 136.198 1.160 30 40 ADEB CC1=CC(=O)C(Cl)=CC1=O 2556343 BIUBEGIHROOPTQ-UHFFFAOYSA-N 156.568 1.207 30 40 ADEB in-vitro C[C@H](C#N)Cn1cc(Cl)cn1 4291000 YCQPQUNNHAQHDN-ZCFIWIBFSA-N 169.615 1.696 30 40 ADEB in-vitro N#CCc1c(F)cccc1[N+](=O)[O-] 34099488 KLWFTTRSKJXYMM-UHFFFAOYSA-N 180.138 1.800 30 40 ADEB in-vitro C[C@@H]1CCC[C@H]1C=O 39243554 VPIXRTSTGGIYQW-RQJHMYQMSA-N 112.172 1.622 30 40 ADEB C#CCN[C@H]1CCCC[C@H]1C(C)=O 54969053 BTXVJMQLXLINKM-QWRGUYRKSA-N 179.263 1.357 30 40 ADEB N#Cc1cc(N)nc(Cl)c1 59841093 VHIXEMVONDUEDP-UHFFFAOYSA-N 153.572 1.189 30 40 ADEB N#Cc1cnn2c(Cl)ccnc12 79031713 XXUKSBBIJKPEOT-UHFFFAOYSA-N 178.582 1.254 30 40 ADEB C#Cc1cc(C(F)(F)F)ncn1 85388626 JFCAZUFQCYMIJE-UHFFFAOYSA-N 172.109 1.477 30 40 ADEB CC(=O)Nc1cccc(C)c1C#N 96316041 KQWBMBVUCMJSEW-UHFFFAOYSA-N 174.203 1.825 30 40 ADEB SCc1nccnc1CS 169808472 WUEDBFNCIPWJIC-UHFFFAOYSA-N 172.278 1.336 30 40 ADEB N#Cc1ccccc1[C@H]1CNC(=O)C1 238628632 GQHNRNMGUBAWTC-SECBINFHSA-N 186.214 1.162 30 40 ADEB NN=Cc1c[nH]c2ccccc12 254570923 OTYGWWHMSJZFID-UHFFFAOYSA-N 159.192 1.461 30 40 ADEB CO/N=C/c1ccc([N+](=O)[O-])s1 1734451 ZIFPUXBUZIWMBC-QPJJXVBHSA-N 186.192 1.637 30 40 ADEB N=C(CS)NC1CCCCC1 5007992 UDMDKPGFWRRBIN-UHFFFAOYSA-N 172.297 1.816 30 40 ADEB C=NNc1ccccc1[N+](=O)[O-] 16138529 RMESMQZNGBCSIU-UHFFFAOYSA-N 165.152 1.622 30 40 ADEB COc1ccc(CCC(=O)NO)cc1 19423544 YPKVKEDNKOLIAA-UHFFFAOYSA-N 195.218 1.133 30 40 ADEB in-vitro C#Cc1cccc(NC(N)=O)c1 19478354 JXYKVQKWRHFXCJ-UHFFFAOYSA-N 160.176 1.159 30 40 ADEB in-vitro CC(C)=CCC[C@@]1(C)O[C@H]1CO 32175861 RZRBXGPSHVAUQO-VHSXEESVSA-N 170.252 1.883 30 40 ADEB C=CCC[C@@H](CC)CO 38233845 SKGWHSIXVYWAOD-MRVPVSSYSA-N 128.215 1.971 30 40 ADEB in-vitro CCCCn1c(C)ccc(C#N)c1=O 41605139 ATEJWGCLWAALHG-UHFFFAOYSA-N 190.246 1.829 30 40 ADEB CCOc1cc(C)c(C#N)cn1 72221140 DNUVHQRYTWJYKK-UHFFFAOYSA-N 162.192 1.660 30 40 ADEB Cc1ccc2c(C#N)c[nH]c2n1 95919825 SGOHUDAELXBGSZ-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB in-vitro CCCCC1=NO[C@@H](C#N)C1 217836367 JQKVNGTWZAKTQG-MRVPVSSYSA-N 152.197 1.845 30 40 ADEB CCOC(=O)C[C@](C)(C#N)CC 218146729 GNYMESLIPHYVFO-SECBINFHSA-N 169.224 1.879 30 40 ADEB N#CC[C@@H]1CCCC1=O 2031998 NTBRBVDWJQGNBR-LURJTMIESA-N 123.155 1.269 30 40 ADEB COc1ccc(C(=O)CC#N)cc1F 2579787 REMCCUSJDGHABW-UHFFFAOYSA-N 193.177 1.931 30 40 ADEB CCOP(=O)(OCC)[C@@]1(C)CO1 5081058 ZRRPTOIYRJIHGZ-ZETCQYMHSA-N 194.167 1.999 30 40 ADEB C=C(C)C/N=C(/C)S 5423668 SBTOAPRTIBMFDN-UHFFFAOYSA-N 129.228 1.911 30 40 ADEB CCOC(=O)[C@@H](C)ON=C(C)C 5606515 YXSVQLSROJMFIP-SSDOTTSWSA-N 173.212 1.350 30 40 ADEB CC(=O)/C(=C\c1ccco1)CC(=O)O 5743132 HSBJHGNIHBWGJG-YVMONPNESA-N 194.186 1.727 30 40 ADEB C[C@@H]1CCC=C2C(=O)C=C[C@@H](O)[C@]21C 14512025 YWSIMWUTQXMOSD-FXAINCCUSA-N 192.258 1.849 30 40 ADEB biogenic,in-vitro C=C(NC(C)=O)C1=CC(=O)CCC1 26897305 NTTOBMRUPOTBQA-UHFFFAOYSA-N 179.219 1.316 30 40 ADEB CC/C(N)=N\OC(=O)c1ccccc1 31720541 XZMNVVIDCIWPAG-UHFFFAOYSA-N 192.218 1.526 30 40 ADEB N#Cc1cccc(O[C@@H]2CCNC2)c1 38580803 JWCGRKHEDOIBFF-LLVKDONJSA-N 188.230 1.299 30 40 ADEB C#C[C@H](CO)N[C@@H](C)c1ccccc1 55501573 MRESQMGMIXCQGK-CMPLNLGQSA-N 189.258 1.331 30 40 ADEB C/C(=N\O)c1cccc([N+](=O)[O-])c1 100008350 PDRKZXUNOXCETR-RMKNXTFCSA-N 180.163 1.793 30 40 ADEB CC(=N\O)/C(=N\O)c1ccc(C)o1 101160774 YSWJWSRKMJDHNQ-OAMUUVBCSA-N 182.179 1.616 30 40 ADEB COc1ccccc1O[C@@H](C)[C@@H]1CO1 164813011 JYUUCOHFRHBSFC-KWQFWETISA-N 194.230 1.861 30 40 ADEB C=C(C)C(=O)Nc1ccncc1 336969 ABLHZERWJZPBLA-UHFFFAOYSA-N 162.192 1.596 30 40 ADEB O=CCc1c[nH]c2ccccc12 895327 WHOOUMGHGSPMGR-UHFFFAOYSA-N 159.188 1.909 30 40 ADEB endogenous,in-man CC1=CC(=O)[C@]23C[C@]12C(=O)C=C3C 1400262 UTUNACIZHNSADK-GHMZBOCLSA-N 174.199 1.421 30 40 ADEB N/C(Cc1c[nH]c2ccccc12)=N/O 2547403 UUOLQXBJGBOJGQ-UHFFFAOYSA-N 189.218 1.457 30 40 ADEB biogenic C/[N+]([O-])=C1\C(=O)[C@@]2(C)CC[C@@H]1C2(C)C 4137178 VCMGIVPDDMGHGE-MJBZXSOHSA-N 195.262 1.593 30 40 ADEB Cc1ccccc1C/C(N)=N/O 6207872 POIXBAUXYDAIDL-UHFFFAOYSA-N 164.208 1.284 30 40 ADEB in-vitro O/N=C/c1ccc(Cl)o1 12759560 DWNXGCUVZQYERY-XVNBXDOJSA-N 145.545 1.741 30 40 ADEB in-vitro C=CCN1C[C@H](C)/C(=N/O)C[C@H]1C 13144285 VTPHNNZBUNFVAD-LLSMPOEESA-N 182.267 1.733 30 40 ADEB CCNCc1ccc(C#N)cc1F 19385925 XCSGKUBRZWFNFC-UHFFFAOYSA-N 178.210 1.807 30 40 ADEB in-vitro COc1cccc2c1C[C@@H]1O[C@H]21 19796251 YYJLYBMQMIJMDG-VHSXEESVSA-N 162.188 1.691 30 40 ADEB COc1cc(CC#N)ccn1 35569998 IUPGFBRREADSGO-UHFFFAOYSA-N 148.165 1.156 30 40 ADEB in-vitro N#CC(=O)Nc1cccc(Cl)c1 104241798 JWDYTQCFUCWWOY-UHFFFAOYSA-N 180.594 1.802 30 40 ADEB N#Cc1nccc2cccnc12 116890572 OAMDZBWHIUFVKO-UHFFFAOYSA-N 155.160 1.501 30 40 ADEB N#CCCNNc1ccccc1 1742464 OVNYWIYYPXSYKH-UHFFFAOYSA-N 161.208 1.517 30 40 ADEB C=CCSc1ncnn1CC=C 6692329 MEVNVDRXVSUERH-UHFFFAOYSA-N 181.264 1.742 30 40 ADEB COC(=O)CCCCCCC=O 32184064 HVAXGLYKECRETN-UHFFFAOYSA-N 172.224 1.699 30 40 ADEB N#C[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C(=O)[C@@H]1C3 36533007 CIDMJAUKOQQHLO-LRPJSKTQSA-N 175.231 1.761 30 40 ADEB CN(C)[C@@H](C#N)c1ccc[nH]1 75538497 WKQHSDZQLQQWFH-QMMMGPOBSA-N 149.197 1.141 30 40 ADEB in-vitro O=C[C@H]1CCC[C@@H](F)C1 80595007 DLELVZMSYJBVEO-NKWVEPMBSA-N 130.162 1.714 30 40 ADEB C[C@@H](C#N)c1ccoc1 87290857 HBBZQQORVKTTQU-LURJTMIESA-N 121.139 1.907 30 40 ADEB C#Cc1cncc(C2CC2)c1 91365475 BRXHPLCAYSQOHP-UHFFFAOYSA-N 143.189 1.940 30 40 ADEB C=CCN[C@@H](CN1CCCC1)C(C)C 104969204 VIAFJVURSLZBJK-LBPRGKRZSA-N 196.338 1.882 30 40 ADEB C#CCOc1nccc(C)c1C#N 135091659 IYTJRAIBDYPZJL-UHFFFAOYSA-N 172.187 1.274 30 40 ADEB C=C[C@H]1OC[C@@H](CCCCO)O1 139514135 ZRIQNCBHTRKTIC-BDAKNGLRSA-N 172.224 1.077 30 40 ADEB CC(C)CN1CCC[C@@H]1[C@@H]1CO1 217532721 HJUGVRVPDFEVEF-ZJUUUORDSA-N 169.268 1.506 30 40 ADEB O=[N+]([O-])c1ccc(F)c(C=NO)c1 257352317 KLIBWMFALMLVHM-UHFFFAOYSA-N 184.126 1.542 30 40 ADEB C=CCn1nc(C2CCC2)n(C)c1=O 585651838 UAFBYZFOWWUTCM-UHFFFAOYSA-N 193.250 1.035 30 40 ADEB ClC1(Cl)C[C@@H]1COC[C@@H]1CO1 86147 VSEHYLJQWWFICP-PHDIDXHHSA-N 197.061 1.596 30 40 ADEB N#Cc1ccc(-n2cccc2)nc1 150944 PVUOMMSCUREDCE-UHFFFAOYSA-N 169.187 1.744 30 40 ADEB in-vitro CN(C)N=C1CCCC1 5081175 WEZHJSIEBKGPAO-UHFFFAOYSA-N 126.203 1.478 30 40 ADEB CCCCC/C=N/NC(N)=S 17020368 HBFINPJRJWIHIF-RMKNXTFCSA-N 173.285 1.386 30 40 ADEB O=CC1(c2ccccc2)CC1 34599008 SMYKJEFTTNCUSN-UHFFFAOYSA-N 146.189 1.917 30 40 ADEB in-vitro O=C[C@@H]1CCCCN1CC1CC1 54237734 SLZVUDSZUROODT-JTQLQIEISA-N 167.252 1.450 30 40 ADEB CC(=O)c1cc(C#N)cn1C 78404425 KLUGUOJHOYHFKR-UHFFFAOYSA-N 148.165 1.099 30 40 ADEB N#Cc1cccc2c1CCC(=O)N2 83271928 JZBGZPBJEWIENK-UHFFFAOYSA-N 172.187 1.443 30 40 ADEB CC[C@@](C)(C#N)OC 85090950 NLLQZBUBGKURMJ-LURJTMIESA-N 113.160 1.325 30 40 ADEB in-vitro C=C[C@H](C)CCCO 98175155 HMLZYBJGMIEFLP-ZETCQYMHSA-N 114.188 1.581 30 40 ADEB CC(C)[C@@H](N)B1OC(C)(C)C(C)(C)O1 195764532 MYYWOAUNNZWFSL-MRVPVSSYSA-N 199.103 1.601 30 40 ADEB O/N=C(\Cl)c1cccc(O)c1 211692467 NUVDZTDJQWFFLH-CLFYSBASSA-N 171.583 1.767 30 40 ADEB C=CCOC(=O)Cc1ccc(N)cc1 226323461 ROGIQJOXJBAEGQ-UHFFFAOYSA-N 191.230 1.541 30 40 ADEB C#CCCC1(CCC#N)N=N1 584630516 LWZDIKCWNIMHPY-UHFFFAOYSA-N 147.181 1.866 30 40 ADEB CC#CCOc1ncc(F)cn1 585652093 VZBBNIPGSQJLHD-UHFFFAOYSA-N 166.155 1.018 30 40 ADEB CC1=CC(=O)CN(C(C)(C)C)C1 1296211 KNERKISJHYBTQY-UHFFFAOYSA-N 167.252 1.616 30 40 ADEB Cc1ccc(/C=N\NC(N)=S)s1 16893604 DQHCYNJJYRJYLA-WTKPLQERSA-N 199.304 1.224 30 40 ADEB N#C[C@H](N)c1ccccc1Cl 20173603 IGXPRXSVKCDOSK-QMMMGPOBSA-N 166.611 1.863 30 40 ADEB CCC[C@H](C)C(=O)CC#N 20385265 CSHWFLZODHQZHN-ZETCQYMHSA-N 139.198 1.905 30 40 ADEB in-vitro Cn1ncc2cccc(C#N)c21 36533287 CGSJKKKFBZZALT-UHFFFAOYSA-N 157.176 1.445 30 40 ADEB C=CCn1cc(Br)cn1 38074763 KMMQAURXVMBQLW-UHFFFAOYSA-N 187.040 1.832 30 40 ADEB in-vitro N#Cc1cccc2[nH]c(C(=O)O)cc12 82392417 AUZXOWJDIYDGJU-UHFFFAOYSA-N 186.170 1.738 30 40 ADEB CC(=O)c1ccc(C#N)cc1F 95347865 FPUKFDAMYXSCGA-UHFFFAOYSA-N 163.151 1.900 30 40 ADEB in-vitro O=CCC(=O)c1ccccc1[N+](=O)[O-] 102468481 YGUZQVMZHQKMAH-UHFFFAOYSA-N 193.158 1.367 30 40 ADEB C=CCN1C[C@@H](C)N(CC=C)C[C@H]1C 104518329 DBAQYHQULMQHQA-VXGBXAGGSA-N 194.322 1.753 30 40 ADEB Cn1nccc1C#C[Si](C)(C)C 216571806 XCBZBLIAYPQDFO-UHFFFAOYSA-N 178.311 1.649 30 40 ADEB Cc1nc(N)nc(C(C)C)c1C#N 223696142 HLIKFKXXYWPIHB-UHFFFAOYSA-N 176.223 1.362 30 40 ADEB Cc1ccccc1[C@@H]1CNC[C@H]1C#N 238491250 RXDAAHFSLWKOBN-ZYHUDNBSSA-N 186.258 1.822 30 40 ADEB C[C@@H]1Cc2cc(/C=N\O)ccc2O1 408710778 JZYVXTKVNXPCTP-KLDHPSGWSA-N 177.203 1.818 30 40 ADEB O=C[C@H]1CCO[C@H]1C(F)(F)F 575424268 XYTVYMXNJNFAGM-RFZPGFLSSA-N 168.114 1.153 30 40 ADEB CCS[C@@H](C#N)C(C)=O 1574047 SLQOOMAWPBHIQL-LURJTMIESA-N 143.211 1.221 30 40 ADEB C1CCC(=NOC[C@@H]2CO2)C1 22115802 ZGWFBWWLSCTPRG-QMMMGPOBSA-N 155.197 1.332 30 40 ADEB CCOC(=O)[C@H](C=O)CC(F)(F)F 34597058 BFPJWUJORNQROW-YFKPBYRVSA-N 198.140 1.317 30 40 ADEB C[C@H](C#N)OCC(F)(F)C(F)F 43522658 YDEMTUFYERQBQU-SCSAIBSYSA-N 185.120 1.815 30 40 ADEB Cc1cc(C#N)ns1 83267325 FSTYEFURZHCNEV-UHFFFAOYSA-N 124.168 1.323 30 40 ADEB CC(=O)/C=C(\C)OB(F)F 195761521 JSEBPAAFVDAAAI-HWKANZROSA-N 147.917 1.420 30 40 ADEB N#Cc1cc(C=O)cn1-c1ccccn1 225299348 FXTSAIAUMUWXLJ-UHFFFAOYSA-N 197.197 1.556 30 40 ADEB CC(=O)Nc1sccc1C#N 39565 ISSDPIIIRFZTAU-UHFFFAOYSA-N 166.205 1.578 30 40 ADEB OC1(C#CC(F)(F)F)CCCC1 3164051 NZYHTZLVYAXZKF-UHFFFAOYSA-N 178.153 1.857 30 40 ADEB N#Cc1ccc(N)cc1[N+](=O)[O-] 9371614 VJEWYKBLQBJAME-UHFFFAOYSA-N 163.136 1.049 30 40 ADEB CC1=C[C@H](O)[C@H](C(C)C)CC1=O 14488007 ZFUJCNJIGDBFEP-WPRPVWTQSA-N 168.236 1.539 30 40 ADEB biogenic,in-vitro C[C@@H](C#N)CCCC#N 16970581 SBDSWNLTVOAIPQ-SSDOTTSWSA-N 122.171 1.840 30 40 ADEB C#CCNC(=O)c1ccc(Cl)nc1 19504163 OHMQLPULHGQFHQ-UHFFFAOYSA-N 194.621 1.098 30 40 ADEB in-vitro Cc1cc(N)cc(C)c1C#N 19801495 VCWQGGLMWIFREU-UHFFFAOYSA-N 146.193 1.757 30 40 ADEB CCC#CCC#CCC#CCO 34194261 UPZHBMGGRCOGLB-UHFFFAOYSA-N 160.216 1.179 30 40 ADEB N#Cc1nc(N2CCCC2)ccc1N 40447835 OKUHPBWKPBSDSF-UHFFFAOYSA-N 188.234 1.136 30 40 ADEB CC(=O)Nc1ccc(CC=O)cc1 82954659 HGCUIKKLQISTFA-UHFFFAOYSA-N 177.203 1.386 30 40 ADEB C#C[C@@H](N)CC(C)(C)C 83947240 VEPSZVWCIMYAAA-SSDOTTSWSA-N 125.215 1.383 30 40 ADEB CCCn1ncc(Cl)c1C#N 96524370 VGJFVVCFLBWGAS-UHFFFAOYSA-N 169.615 1.818 30 40 ADEB CC1(C)[C@@H]2CC[C@]1(C(=O)O)/C(=N/N)C2 217614473 VBNBJQDYGSFMMN-XLXNONKBSA-N 196.250 1.212 30 40 ADEB N#Cc1cc(F)cc([N+](=O)[O-])c1O 225286183 BNQXSASJVLEKFG-UHFFFAOYSA-N 182.110 1.311 30 40 ADEB CCc1cc(C#N)c(O)cn1 850338 SJNRYGDBUCMEOA-UHFFFAOYSA-N 148.165 1.221 30 40 ADEB O=C(O)/C=C\C(=O)c1ccc(O)cc1 29763511 LQCBGQDCRBYBMK-WAYWQWQTSA-N 192.170 1.216 30 40 ADEB CCCCCC/C=N\NC(=N)N 104046059 KVMDUNHYVKHFFX-XFFZJAGNSA-N 170.260 1.426 30 40 ADEB CC(C)Cn1ccc(C#N)n1 166291086 XDQRHIFQRAXKCR-UHFFFAOYSA-N 149.197 1.411 30 40 ADEB COCC(=O)C#Cc1ccccc1 238397670 BKENETQEXJMRKX-UHFFFAOYSA-N 174.199 1.254 30 40 ADEB C[C@@H](CC#N)N[C@@H]1CSC1(C)C 306528663 BYLKLRUURJYRFT-JGVFFNPUSA-N 184.308 1.772 30 40 ADEB N#C[C@@H]1CCCc2cnoc2C1 575424425 LCQKHKPTGZOUMR-SSDOTTSWSA-N 162.192 1.693 30 40 ADEB C#Cc1c(F)ccc(N)c1F 1777699158 QCCGEUXXCJVBLL-UHFFFAOYSA-N 153.131 1.528 30 40 ADEB C=CCOCC(=O)OCCCCC 2559019 TYXGRVZOFQCCMV-UHFFFAOYSA-N 186.251 1.922 30 40 ADEB C=C[C@@H](C)C(O)[C@H](C)C=C 2563344 KWGWLNMCSACDHC-HTQZYQBOSA-N 140.226 1.992 30 40 ADEB CN(C)c1ccc(CCC=O)cc1 19682829 GEEZPODDMBXODU-UHFFFAOYSA-N 177.247 1.884 30 40 ADEB COCCNCc1cccc(C#N)c1 19881245 YMOASPSGWQPQCH-UHFFFAOYSA-N 190.246 1.294 30 40 ADEB COc1ccccc1[C@H](C#N)OC 85090823 DWIYNNMLQIUUCY-JTQLQIEISA-N 177.203 1.906 30 40 ADEB N#CCOC(F)(F)F 96308545 WAHOPVUXUFZUED-UHFFFAOYSA-N 125.049 1.046 30 40 ADEB N#CC12CCC(C(=O)O)(C1)C2 306145764 PLFSLNCVRDSFDA-UHFFFAOYSA-N 151.165 1.155 30 40 ADEB N#Cc1cnn(C2CCCCC2)c1N 59901 PTAATKSPVKTECF-UHFFFAOYSA-N 190.250 1.842 30 40 ADEB NC(=O)O/N=C/c1ccc(Cl)cc1 1737528 UPLPBZWVAZZKKU-VZUCSPMQSA-N 198.609 1.769 30 40 ADEB CC(=O)NC1(C#N)CCCCC1 3642038 HJKUYXOMJJUMLV-UHFFFAOYSA-N 166.224 1.349 30 40 ADEB in-vitro C=CC[N+]1(C)C[C@H](C)C(=O)C[C@@H]1C 4843871 PBLAJCVHPRXGKV-HVFQMFNGSA-N 182.287 1.616 30 40 ADEB O=CCCc1ccsc1 36419665 QDTQNHLHBKGUBF-UHFFFAOYSA-N 140.207 1.880 30 40 ADEB N#Cc1cnn(C(F)F)c1 72338256 BYUPGFOHOPAVGD-UHFFFAOYSA-N 143.096 1.150 30 40 ADEB COc1cc(F)c(C#N)cc1CO 83749471 NUCPNCOGKXOOIW-UHFFFAOYSA-N 181.166 1.198 30 40 ADEB N#Cc1ccc(OCCS)cc1 87078562 YXINHOPSDYKOMG-UHFFFAOYSA-N 179.244 1.867 30 40 ADEB C=C[C@H](C)[C@@H](O)[C@H](C)C=C 251540567 KWGWLNMCSACDHC-BRPSZJMVSA-N 140.226 1.992 30 40 ADEB N#Cc1cc[n+](Cc2ccccc2)cc1 1719852 CIKKDFPJPHYACU-UHFFFAOYSA-N 195.245 1.894 30 40 ADEB C#CC1(NC(C)=O)CCCCC1 4344128 RRPJVYPPPCRHRE-UHFFFAOYSA-N 165.236 1.459 30 40 ADEB COc1cc(C#N)cc(C(=O)O)c1 38760695 AVHOYXTVEGMNSG-UHFFFAOYSA-N 177.159 1.265 30 40 ADEB in-vitro C[C@H]1[C@H](C#N)CN1C(=O)OC(C)(C)C 710676180 FIKMQIMWCSDETR-JGVFFNPUSA-N 196.250 1.765 30 40 ADEB N#C[C@@H]1OCCc2ccccc21 3163314 ARLGORVIXMZQDV-JTQLQIEISA-N 159.188 1.824 30 40 ADEB in-vitro COc1ccc(OC)c([C@@H]2CO2)c1 19730681 LIDCSATVCNIHNS-JTQLQIEISA-N 180.203 1.775 30 40 ADEB C[C@@]1(O)CC(=O)C=C(c2ccco2)C1 40538557 PUTJOOVUKNGWGR-NSHDSACASA-N 192.214 1.777 30 40 ADEB C=CCNCc1cnc(NCC)nc1 62717540 MZTOQEJLQWMOTP-UHFFFAOYSA-N 192.266 1.184 30 40 ADEB C/C(=N\O)c1cccs1 100020814 HODHTVIKKXGOCP-FNORWQNLSA-N 141.195 1.946 30 40 ADEB N#C[C@H]1C[C@@H]2CC[C@H]1O2 101384040 SOCKWJNQKNADLU-DSYKOEDSSA-N 123.155 1.077 30 40 ADEB C#CCCC(=O)N[C@@H]1CSC1(C)C 306663864 RHAVCZXFHGWXCX-MRVPVSSYSA-N 197.303 1.410 30 40 ADEB N#Cc1cccc2nnc(C(F)F)n12 1848350303 YFFTYXHAIUUHCT-UHFFFAOYSA-N 194.144 1.539 30 40 ADEB C(=N/c1ncccn1)\c1ccncc1 3218623 DVKOVFXSSCXZMY-RIYZIHGNSA-N 184.202 1.622 30 40 ADEB C=CC[C@H](NCCCO)C(C)C 3882420 LIYVIZSRTSCAJW-JTQLQIEISA-N 171.284 1.559 30 40 ADEB CC1=CC(=O)C2CC1C(C)=CC2=O 4024507 LPQBNPGFILVZFQ-UHFFFAOYSA-N 176.215 1.667 30 40 ADEB CN(C)/C=C1\Cc2ccccc2C1=O 31343280 PTVLHYNESKGNCV-CSKARUKUSA-N 187.242 1.871 30 40 ADEB CC(=O)/C=C1/C(=O)Nc2ccccc21 31343462 AQPYUQKKKCLZAT-RMKNXTFCSA-N 187.198 1.611 30 40 ADEB C#Cc1cc(C#N)ccc1F 36533563 YWFNYZPFJHAPGR-UHFFFAOYSA-N 145.136 1.679 30 40 ADEB CCOc1cncc(C#N)c1 39050815 KAZHOAYCKVFUJT-UHFFFAOYSA-N 148.165 1.352 30 40 ADEB CC(C)(C)OC(=O)N1CC([C@H]2CO2)C1 66309363 VFCWZJWPTJLIQR-MRVPVSSYSA-N 199.250 1.252 30 40 ADEB N#CC1(COC2CCOCC2)CC1 217796002 LRMVQFDAKWAMAV-UHFFFAOYSA-N 181.235 1.486 30 40 ADEB O=C1C=C2C[C@@H](C(=O)O)C[C@H]2CC1 217914084 FEPHTIKSFNUEPC-SVRRBLITSA-N 180.203 1.387 30 40 ADEB C=CC[C@H](O)[C@@H](C)CC 2166529 MQPXBYVFQKTJJZ-YUMQZZPRSA-N 128.215 1.970 30 40 ADEB N#CC/C=C\CC#N 8580903 BSVZXPLUMFUWHW-UPHRSURJSA-N 106.128 1.370 30 40 ADEB Cc1cnn([C@H](C)CC#N)c1 12394510 UXEKGHXRDHVTHZ-MRVPVSSYSA-N 149.197 1.666 30 40 ADEB Fc1ccc2c(c1)[C@H]1O[C@H]1C2 19796221 HOAZYOIJZQWYEB-DTWKUNHWSA-N 150.152 1.822 30 40 ADEB Cc1ccccc1[C@H](N)C#N 19987089 KYCSNYWAEPNUDO-SECBINFHSA-N 146.193 1.518 30 40 ADEB in-vitro O/N=C(\Cl)c1ccncc1 38171309 MDPQIKOFLZQPLB-TWGQIWQCSA-N 156.572 1.456 30 40 ADEB C[C@@H]1Cc2cccc(C#N)c2N1 72417459 QYFFELRRBJBYLK-SSDOTTSWSA-N 158.204 1.915 30 40 ADEB Cc1cc(C#N)cc2[nH]cnc12 84086534 GDCVXDBPFAXZQK-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB in-vitro C#Cc1cccc(O)c1O 96334675 IJEMGCWZZODBKB-UHFFFAOYSA-N 134.134 1.079 30 40 ADEB O/N=C/c1ccc(Br)o1 100356131 IFWZXDMZYQEEFZ-XVNBXDOJSA-N 189.996 1.850 30 40 ADEB C=C1CCCNCC1 104628804 YDVBRAGZINASKX-UHFFFAOYSA-N 111.188 1.316 30 40 ADEB C=CCOc1ccc(C)nc1 148189282 ZTAXWLLMOYCSKU-UHFFFAOYSA-N 149.193 1.955 30 40 ADEB N#C[C@@H]1CNC[C@H]1c1ccco1 238558078 PMZPTIWKADYAHB-HTQZYQBOSA-N 162.192 1.106 30 40 ADEB N#C[C@@H]1CNC[C@H]1c1ccc(F)cc1 259660839 JTKMPCFWVSREDF-KOLCDFICSA-N 190.221 1.652 30 40 ADEB N#Cc1cn(C(F)F)nc1[N+](=O)[O-] 1548918913 PIDVWNPZFVGMIB-UHFFFAOYSA-N 188.093 1.058 30 40 ADEB O=[N+]([O-])c1ccc(/C=C/C=C=NO)o1 1684435 RDELYVOPLMESBS-HNQUOIGGSA-N 194.146 1.816 30 40 ADEB C=C1C(=O)O[C@@H]2CCCC[C@H]3O[C@@H]3[C@H]12 5437169 LWGBAWDTNWXWGZ-KYXWUPHJSA-N 194.230 1.426 30 40 ADEB Cc1nc2[nH]ccc2cc1C#N 16678099 PMZKIGBJJTZXKW-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB in-vitro C=C[C@@H](C#N)O[C@H](C)OCC 34111956 DKWKABSGUBNNFI-SFYZADRCSA-N 155.197 1.464 30 40 ADEB C[C@@H]1CCCC[C@]12O[C@H]2C#N 37627486 BHXQVHJVMDGARN-VGMNWLOBSA-N 151.209 1.858 30 40 ADEB Cc1ccc(C)n1/N=C(/N)S 40413177 XNQJQAUTZJGWDW-UHFFFAOYSA-N 169.253 1.113 30 40 ADEB in-vivo O=C[C@H]1CCOc2ccccc21 70159879 RUHDMIRVAFTNRL-MRVPVSSYSA-N 162.188 1.752 30 40 ADEB in-vitro O=CC[C@@H]1CCCOC1 78676400 AFVRMQAWHRPFBQ-ZETCQYMHSA-N 128.171 1.002 30 40 ADEB in-vitro CCCc1[nH]c(=O)c(C#N)cc1C 141143247 FLCKZNDAAMXGMC-UHFFFAOYSA-N 176.219 1.508 30 40 ADEB C=CCOc1cc2c(nn1)CCOC2 585655119 SICULBOWHUQFNW-UHFFFAOYSA-N 192.218 1.114 30 40 ADEB C#C[C@@](C)(O)[C@H](O)c1ccccc1 1565669 GQOXDWHRXDPZJK-GHMZBOCLSA-N 176.215 1.104 30 40 ADEB C=CC[C@@H](C(=O)OC)C(=O)C(C)(C)C 2032226 QTVREDAKZVGNIG-MRVPVSSYSA-N 198.262 1.967 30 40 ADEB CN1C(=O)CCC2=C1CCCC2=O 4267746 FXYAGOVQIIYUIP-UHFFFAOYSA-N 179.219 1.246 30 40 ADEB CC(=O)/C(C[N+]1(C)CCCCC1)=N/O 13119645 NBSFCJQXIGFBII-UHFFFAOYSA-O 199.274 1.036 30 40 ADEB N#CCc1nc2c(s1)COCC2 15042489 VAJLRWYUKKSNHZ-UHFFFAOYSA-N 180.232 1.282 30 40 ADEB in-vitro CC(C)[C@@]1(C)O[C@@H]1C#N 39132041 AMTUSEDDOKKNMD-RNFRBKRXSA-N 125.171 1.323 30 40 ADEB FC1(F)CCC[C@@H]2O[C@@H]21 66055184 OSKDANUBQCCDRI-WHFBIAKZSA-N 134.125 1.573 30 40 ADEB in-vitro C#Cc1ncc(C)nc1C 72265828 XEDCOEUZVDDDDQ-UHFFFAOYSA-N 132.166 1.075 30 40 ADEB CC(=O)C1=CCC1 166797204 WNJUOMULPQONCZ-UHFFFAOYSA-N 96.129 1.296 30 40 ADEB C[C@H]1C[C@@](C)(C=O)CC1=O 217889464 JYTNZRTWFUFBIC-POYBYMJQSA-N 140.182 1.191 30 40 ADEB C[C@@H]1CCc2nc(C#N)c(N)nc2C1 2031953 JCGFYCUCLAJJPP-ZCFIWIBFSA-N 188.234 1.055 30 40 ADEB CC(=O)SCCCC#N 2584630 HCIMIXKFUKXMND-UHFFFAOYSA-N 143.211 1.570 30 40 ADEB in-vitro C[C@@]1(/C=N/O)CS/C(=N/O)S1 12484146 FZXAUQGVQWPGAR-AXMVAOOFSA-N 192.265 1.430 30 40 ADEB N#Cc1ccc2c(c1)CC[C@@H](N)C2 16082942 PONGXMDLEGURRQ-LLVKDONJSA-N 172.231 1.374 30 40 ADEB CC(=O)/C(N)=N/Nc1ccc(C)cc1 17201634 JQHBKBYBUIDOOO-UHFFFAOYSA-N 191.234 1.268 30 40 ADEB C=CCN[C@H](C)c1ccncc1 19875822 KLBCHWDAAPIPPY-SECBINFHSA-N 162.236 1.918 30 40 ADEB N#Cc1c(O)n[nH]c1-c1ccccc1 26476220 ZRNGHLFYWKAABI-UHFFFAOYSA-N 185.186 1.654 30 40 ADEB CN1[C@H](c2cccnc2)CC[C@@H]1C#N 26505989 DUKKSGGNSSFORH-MNOVXSKESA-N 187.246 1.740 30 40 ADEB C=C1CSc2c3ncnc-3ncn21 72414671 MSLGDUDEJRYUCU-UHFFFAOYSA-N 190.231 1.354 30 40 ADEB C1C[C@H]2C[C@]3(CCN2C1)CO3 96515813 UJJWKURFLUZITI-DTWKUNHWSA-N 153.225 1.014 30 40 ADEB O=CCC(=O)c1cccc([N+](=O)[O-])c1 100865321 JPUIHUPNEJKLES-UHFFFAOYSA-N 193.158 1.367 30 40 ADEB CO[C@@H]1C=C[C@](CCC#N)(OC)O1 217700469 DUNBNGUSJQRFAN-DTWKUNHWSA-N 183.207 1.192 30 40 ADEB ON=Cc1ccsc1 252369919 CPCZUXSHORSJIZ-UHFFFAOYSA-N 127.168 1.556 30 40 ADEB C=C(C)COC(=O)CC(C)=O 1609021 SRPWZIJGJLTPKY-UHFFFAOYSA-N 156.181 1.085 30 40 ADEB CCOC(=O)[C@]1(CC#N)CCCC1=O 4106860 JCJCJDQOARRSAJ-JTQLQIEISA-N 195.218 1.203 30 40 ADEB N#C[C@@H](SC(=N)N)c1ccccc1 4995589 METAWXOKRMJAAG-MRVPVSSYSA-N 191.259 1.878 30 40 ADEB C/C(=N/N)c1nc2ccccc2[nH]1 5479478 SESJMHHKIGEDRH-MLPAPPSSSA-N 174.207 1.246 30 40 ADEB Cc1cc(C)c2c(c1)/C(=N/O)C(=O)N2 12504659 XCDUYNWGWZMUHZ-UHFFFAOYSA-N 190.202 1.434 30 40 ADEB C#CCOc1ccccc1[N+](=O)[O-] 21989947 HCYIVAJBFNTKGZ-UHFFFAOYSA-N 177.159 1.607 30 40 ADEB in-vitro C=CC(=O)C(C)(C)C 33505710 MUOKXXOKLLKNIE-UHFFFAOYSA-N 112.172 1.788 30 40 ADEB in-vitro N#Cc1cccc(OCCCO)c1 34652565 QDSIQSCWKHVQIX-UHFFFAOYSA-N 177.203 1.319 30 40 ADEB in-vitro C#CCOc1cc(C)sc1C(=O)O 69976702 FODNZFKNTWZZKD-UHFFFAOYSA-N 196.227 1.767 30 40 ADEB CC(C)n1nc([N+](=O)[O-])cc1CC#N 72209555 KPIWTKRFXJEFGQ-UHFFFAOYSA-N 194.194 1.438 30 40 ADEB CSc1cc(CC#N)ncn1 98095766 UODIUVKHTSDYFA-UHFFFAOYSA-N 165.221 1.265 30 40 ADEB O/N=C1/CCCC[C@H]1N1CCCC1 100389056 JSTVMSJJYIKISG-QLWWJYNRSA-N 182.267 1.855 30 40 ADEB CC(=O)C#CCOCc1ccccc1 141740460 YWTFPSAJKUSZEY-UHFFFAOYSA-N 188.226 1.796 30 40 ADEB CCO/C(C)=N/OC(=O)C(F)(F)F 1732517 LELVKWOLYWQLRQ-ONNFQVAWSA-N 199.128 1.462 30 40 ADEB O/N=C1\CCN(Cc2ccccc2)C1 4578276 LFNQMUOLIMKYBH-VAWYXSNFSA-N 190.246 1.723 30 40 ADEB C#CCCO[C@]1(OC)N=NC(C)(C)O1 5741737 MOHMDLVUOUWRMM-SECBINFHSA-N 198.222 1.503 30 40 ADEB O=C1C=C(O)CC2(CCC2)C1 26894058 GJFFTGKISXQZBU-UHFFFAOYSA-N 152.193 1.962 30 40 ADEB CC[C@@]1(C(C)C)O[C@@H]1C(=O)OC 84324376 MEIMZNNNRFZQOT-APPZFPTMSA-N 172.224 1.363 30 40 ADEB O/N=C/c1cccc(O)c1 100010430 IIEZCGOWIADGFY-VMPITWQZSA-N 137.138 1.200 30 40 ADEB in-vitro C[C@@H]1CCC(=N/O)/C(=N\O)C1 100152404 KQGMPJHDAPHKNY-ZHMFRZFSSA-N 156.185 1.467 30 40 ADEB CC(C)O[C@@H](C)[C@H]1CO1 256049763 BIUGZZMYJFKLGT-NKWVEPMBSA-N 130.187 1.199 30 40 ADEB COC(=O)C[C@H]1CC[C@H](C=O)CC1 606300479 KSOMUDRBSXQNSW-KYZUINATSA-N 184.235 1.555 30 40 ADEB O=C(OC[C@@H]1CO1)c1cccs1 1617768 ZKZQFILNHCVSPG-LURJTMIESA-N 184.216 1.304 30 40 ADEB C=C1CC[C@@]2(C(C)=O)CO[C@]1(C)O2 1618334 UBHGCQCEMZTODD-ZJUUUORDSA-N 182.219 1.427 30 40 ADEB C#CCOC(=O)Cc1ccccc1 1693641 PGGKKLLJQLDTQC-UHFFFAOYSA-N 174.199 1.406 30 40 ADEB Cc1ccc(/C(N)=N/O)cc1Cl 2547135 NHKXIPZPDSEYIQ-UHFFFAOYSA-N 184.626 1.743 30 40 ADEB in-vitro CC1(C)COC(=S)N1CCC#N 5048887 SDTHYPMBGRCHOB-UHFFFAOYSA-N 184.264 1.296 30 40 ADEB C=C(C)C=C=CCOC[C@@H]1CO1 5377665 PYNPCIWMRJNSBP-OYBGCDAJSA-N 166.220 1.689 30 40 ADEB N#C[C@@H]1O[C@H]1c1cccnc1 13213074 FBDWXBCIBFZIIV-YUMQZZPRSA-N 146.149 1.045 30 40 ADEB FC(F)=C(F)C[C@H]1CO1 16159768 KDYHEWWVSSJQHV-VKHMYHEASA-N 138.088 1.853 30 40 ADEB COc1ccccc1[C@H](C)C=O 32006268 AYMWAROTXRELJQ-MRVPVSSYSA-N 164.204 1.998 30 40 ADEB OC[C@H](S)c1ccccc1 32148852 RQBCKNGCMZQWDJ-QMMMGPOBSA-N 154.234 1.650 30 40 ADEB C[C@@H]1CSC2=C(CNCC2)C1=O 71256258 XFTBKOYICQBZJQ-ZCFIWIBFSA-N 183.276 1.186 30 40 ADEB N#CCc1nc2ccc(F)c(F)c2[nH]1 75973520 WYEBFFVNBQVNRO-UHFFFAOYSA-N 193.156 1.907 30 40 ADEB Oc1ccccc1[C@@H]1CO1 77300814 YPHJTEHZGLJVJW-QMMMGPOBSA-N 136.150 1.464 30 40 ADEB in-vitro Cc1cc(F)ccc1/C(N)=N/O 88123844 OFPCTZVANLKFCO-UHFFFAOYSA-N 168.171 1.229 30 40 ADEB ON=Cc1cc(F)ccc1O 257352508 LSBFIKDJEJSBIJ-UHFFFAOYSA-N 155.128 1.339 30 40 ADEB C=CCOCCOCC(F)(F)F 1083809869 YDCUAFWDFOPADO-UHFFFAOYSA-N 184.157 1.768 30 40 ADEB N/N=C/c1ccc(Cl)cc1 3075609 YURDSJGWWXAEBA-BJMVGYQFSA-N 154.600 1.633 30 40 ADEB C=CCNC(=O)C(C)(C)C 5900778 APKUMLNCMNDKMR-UHFFFAOYSA-N 141.214 1.335 30 40 ADEB CCN(C(=O)CC#N)c1ccccc1 19478024 AXNPGHABYNZUBL-UHFFFAOYSA-N 188.230 1.953 30 40 ADEB in-vitro C=CCN(CC=C)C[C@H](C)N 20071253 AJCOYLQMTBCUQT-VIFPVBQESA-N 154.257 1.008 30 40 ADEB N#C[C@@H](N)c1cnn(-c2ccccc2)c1 22210547 UMWIVPTVCIZXSS-LLVKDONJSA-N 198.229 1.396 30 40 ADEB in-vitro C[C@@H]1NCCn2c(C#N)ccc21 32626995 PSZHEDMAZKKNDT-ZETCQYMHSA-N 161.208 1.024 30 40 ADEB in-vitro N#Cc1cc2nsnc2cc1C#N 34562436 XLZSBKCPMZTXRO-UHFFFAOYSA-N 186.199 1.435 30 40 ADEB CCc1ccc(C#CCCO)cc1 37470703 YBQNBUKTYMWBPQ-UHFFFAOYSA-N 174.243 1.983 30 40 ADEB CC(C)(C(=O)O)c1cccc(C#N)c1 52233109 RPYGNUJSGOMETM-UHFFFAOYSA-N 189.214 1.920 30 40 ADEB in-vitro Cc1nc(N(C)C)ccc1C#N 72221151 BCTSBUWVQZRNFF-UHFFFAOYSA-N 161.208 1.328 30 40 ADEB CN1CC(=O)C=C(C(C)(C)C)C1 78558739 KRBDGHRLMRKDQA-UHFFFAOYSA-N 167.252 1.473 30 40 ADEB C#Cc1cc2cccnc2[nH]1 238006385 KASCYYRYKWOAHH-UHFFFAOYSA-N 142.161 1.544 30 40 ADEB CC#CC(=O)N[C@H]1CSC1(C)C 306452817 WMUYRIFKGKAHPO-ZETCQYMHSA-N 183.276 1.020 30 40 ADEB C=C[C@@H](CCC)OC(C)=O 5841613 XCAHGFCKEWDQJK-QMMMGPOBSA-N 142.198 1.904 30 40 ADEB CN1CC/C(=N\O)[C@H]2CCCC[C@@H]21 6658026 VLFXIXTWZUYHAF-IFJCYVTQSA-N 182.267 1.711 30 40 ADEB C=CCCCOC[C@@H]1CCCNC1 42775934 RJIPPTSAVOVFLE-LLVKDONJSA-N 183.295 1.969 30 40 ADEB Cc1nc(C#N)ccc1[N+](=O)[O-] 44185011 BOQXPAKRNJXZFB-UHFFFAOYSA-N 163.136 1.170 30 40 ADEB in-vitro CSc1nccc(/C(C)=N/O)n1 44563934 VQKFFJORKJKEOG-BJMVGYQFSA-N 183.236 1.397 30 40 ADEB C#CCOc1ccc(F)cc1C(=O)O 82516691 PTJFCWIHNKIGJC-UHFFFAOYSA-N 194.161 1.536 30 40 ADEB C/C(=N/O)c1ccc(O)cc1 100059156 BVZSQTRWIYKUSF-TWGQIWQCSA-N 151.165 1.590 30 40 ADEB N#CC[C@H]1C[C@H](F)C1 575598539 MVFNOZHFTYLSAW-IZLXSQMJSA-N 113.135 1.648 30 40 ADEB N#CC1(c2cc(F)ccn2)CC(=O)C1 1535784582 OTLWSCJWJVZAQV-UHFFFAOYSA-N 190.177 1.345 30 40 ADEB C1=CC[C@H]2O[C@@H]2C1 1705747 QLQSJLSVPZCPPZ-PHDIDXHHSA-N 96.129 1.104 30 40 ADEB CCCCCC(=O)OC[C@@H]1CO1 2017970 LYJNHHFSQGRJFP-QMMMGPOBSA-N 172.224 1.509 30 40 ADEB in-vitro C=CCCCC[N+](=O)[O-] 2557923 BIYYQEVGNGBZAK-UHFFFAOYSA-N 129.159 1.619 30 40 ADEB C=C(C)CCCC(=O)O 2579547 HCLVGAZUVMWYLF-UHFFFAOYSA-N 128.171 1.817 30 40 ADEB CNc1sccc1C#N 4038155 RHVICQMLIPCSMM-UHFFFAOYSA-N 138.195 1.661 30 40 ADEB in-vitro C[C@@H]1CCCN(CCC#N)C1 19436978 KBANWNXYQXXJGX-SECBINFHSA-N 152.241 1.632 30 40 ADEB C[C@@H]1CCC[C@H]1C#N 34414099 ZJIHBZDKEFKVBZ-RQJHMYQMSA-N 109.172 1.946 30 40 ADEB C#C[C@@H](O)c1ccc(F)cc1 39088418 JZJFKHHTWIWOOH-SECBINFHSA-N 150.152 1.492 30 40 ADEB in-vitro N#C[C@H]1CCCC[C@H]1N 52899553 RVGOKHBYNZPVGI-RNFRBKRXSA-N 124.187 1.027 30 40 ADEB N#CCc1nccc(C(F)(F)F)n1 62701797 SMVLOHQFLJRBRR-UHFFFAOYSA-N 187.124 1.561 30 40 ADEB CO[C@H](C)c1nc(CC#N)cs1 72312776 NUCJKUWZYVTZIU-ZCFIWIBFSA-N 182.248 1.917 30 40 ADEB N#Cc1cc(CC=O)ccc1F 222966935 DOHVMOVJARBHAJ-UHFFFAOYSA-N 163.151 1.439 30 40 ADEB C=CCCN1CCC1 307752368 RJVSEGKQONKFQD-UHFFFAOYSA-N 111.188 1.268 30 40 ADEB C#CCN1CCCCC1 31771708 LQSQLFOKTMSBEC-UHFFFAOYSA-N 123.199 1.106 30 40 ADEB in-vitro C#Cc1cc([N+](=O)[O-])ccc1O 39982841 UIGDPJSERRIBOZ-UHFFFAOYSA-N 163.132 1.282 30 40 ADEB CN(C)C(=O)C1(C#N)CCCC1 44292391 AJSJIKWFYMANGM-UHFFFAOYSA-N 166.224 1.159 30 40 ADEB in-vitro O/N=C1\CCCc2cccnc21 66354656 CDBBPOISMDNVNQ-DHZHZOJOSA-N 162.192 1.596 30 40 ADEB in-vitro C[C@H](O)CC#Cc1cccs1 95632794 RPCSSCFUYILAEX-QMMMGPOBSA-N 166.245 1.871 30 40 ADEB C/C(C/C(C)=N\O)=N/O 100012241 WBRYLZHYOFBTPD-PEPZGXQESA-N 130.147 1.077 30 40 ADEB O=C1C=C(O)c2ccccc2C1=O 100034686 WVCHIGAIXREVNS-UHFFFAOYSA-N 174.155 1.351 30 40 ADEB in-vivo CC1(C)N=C2C(=[N+]1[O-])CCC/C2=N/O 100309498 MUVFRCUPJBUCEJ-WDZFZDKYSA-N 195.222 1.143 30 40 ADEB CC(=N\O)/C(=N/O)c1cccs1 104268917 FBDNKUAMGBUPNA-KCGQVOQMSA-N 184.220 1.777 30 40 ADEB O=C(O)C(/C=C\c1ccccc1)=N\O 104323163 FURXOHUZNFJLBQ-XEZITKEBSA-N 191.186 1.615 30 40 ADEB N#CCC1=C[C@@H]2N=CC=CC2=N1 218918541 LLZJCNVGTCIQSZ-VIFPVBQESA-N 157.176 1.248 30 40 ADEB N#Cc1cc(Br)ncc1N 261222568 VOOPRKUBGKMIAG-UHFFFAOYSA-N 198.023 1.298 30 40 ADEB C=C1C(=O)O[C@@H]2CCCC[C@H]3O[C@@H]3[C@@H]12 5437170 LWGBAWDTNWXWGZ-IMSYWVGJSA-N 194.230 1.426 30 40 ADEB N#Cc1cnn(-c2ccccc2)n1 5604639 YDVBGXDSHUNXFK-UHFFFAOYSA-N 170.175 1.139 30 40 ADEB N#Cc1ccnc(NC2CC2)c1 19502558 GHJZSYNEMHNSQJ-UHFFFAOYSA-N 159.192 1.528 30 40 ADEB C=CCN(CC=C)C[C@@H](C)N 20071250 AJCOYLQMTBCUQT-SECBINFHSA-N 154.257 1.008 30 40 ADEB COc1cccc2c1OC[C@@H](C=O)C2 20442229 JFDJBIYYSNNTAT-MRVPVSSYSA-N 192.214 1.445 30 40 ADEB C[C@@H]1CCC[C@@H](C)N1C[C@@H]1CO1 22165062 VQLPBHCJVHJGCQ-OPRDCNLKSA-N 169.268 1.648 30 40 ADEB CCC(=O)[C@H](C)C#N 36379437 DKQNLQUJEQFXBR-RXMQYKEDSA-N 111.144 1.125 30 40 ADEB C#CCNCc1ccc2c(c1)OCO2 58479063 OAZAZZIZIXLSRN-UHFFFAOYSA-N 189.214 1.138 30 40 ADEB COC(=O)c1ccc(C#N)nc1C 96515807 QFKWXXRKGXEUIF-UHFFFAOYSA-N 176.175 1.048 30 40 ADEB O=C1C=CCc2ccccc21 100100120 NJEAJBBKRDXYPX-UHFFFAOYSA-N 144.173 1.982 30 40 ADEB C=CCn1c(C#N)ccc1CCOC 226030737 SGQZXUNLJOQRIH-UHFFFAOYSA-N 190.246 1.735 30 40 ADEB N#C[C@@H]1C[C@@H]2CCC[C@H](C1)N2 329004409 KSDYBQMBGXRXSQ-AYMMMOKOSA-N 150.225 1.431 30 40 ADEB N#Cc1cnc(-c2ccccc2)nc1O 343498 GPPZJCZWTPPMDD-UHFFFAOYSA-N 197.197 1.721 30 40 ADEB C[C@@H](CCO)CC[C@@H]1OC1(C)C 1725782 KCNJNSNPPWXJGM-BDAKNGLRSA-N 172.268 1.963 30 40 ADEB CC(=N)[C@@H](C#N)C(=S)S 5854776 ANIYBTHRXYUGCN-SCSAIBSYSA-N 158.251 1.423 30 40 ADEB N#CCCOc1ccc(C=O)cc1 31944696 UPGHQQPQOKJANI-UHFFFAOYSA-N 175.187 1.792 30 40 ADEB C[C@@H](OCc1ccccc1)[C@H]1CO1 34215439 HZMPMAWIQIUION-MWLCHTKSSA-N 178.231 1.991 30 40 ADEB C#Cc1cc(C)nc(C)n1 39049055 QRVOIOSAUPOUHW-UHFFFAOYSA-N 132.166 1.075 30 40 ADEB CC[C@H](C#N)NC(=O)OC(C)(C)C 39094380 DJRSLDLTFGBKDH-SSDOTTSWSA-N 184.239 1.813 30 40 ADEB in-vitro CC(C)[C@]1(C)O[C@@H]1C#N 39132043 AMTUSEDDOKKNMD-RQJHMYQMSA-N 125.171 1.323 30 40 ADEB N#Cc1nc(Cl)c(Cl)nc1N 39418695 YSJNSSANBISNQN-UHFFFAOYSA-N 189.005 1.237 30 40 ADEB Cc1noc(C)c1/C=N/O 70124826 CNNSQVKNYJKVBB-XVNBXDOJSA-N 140.142 1.100 30 40 ADEB C#Cc1ccc(F)c(C#N)c1 87493439 HMYHIKAXGAPRJL-UHFFFAOYSA-N 145.136 1.679 30 40 ADEB CCOC(=O)[C@H]1[C@@H](C=O)C1(C)C 95348093 ZFZXRNVTYVRULM-RNFRBKRXSA-N 170.208 1.021 30 40 ADEB in-vitro O/N=C1/CCCC/C1=N/O 100014472 CUNNCKOPAWXYDX-SFECMWDFSA-N 142.158 1.221 30 40 ADEB CCC[C@@H]1OCC[C@H]1C=O 217553580 OUXWBSNGSBYDSA-YUMQZZPRSA-N 142.198 1.391 30 40 ADEB Cc1cc(C)n2cnc(C#N)c2n1 1403422 BJPHEIVTTKIMHF-UHFFFAOYSA-N 172.191 1.218 30 40 ADEB C=CC[C@]1(CO)CCCC[C@H]1O 1702404 OFRDPGRMWYUHMS-NXEZZACHSA-N 170.252 1.476 30 40 ADEB CCCO/N=C\c1ccncc1 17300482 RBXKSORRZFOALP-FLIBITNWSA-N 164.208 1.842 30 40 ADEB CC(C)(CO)/N=C/c1ccccc1O 18081664 QQVOFEJROSOTNL-KPKJPENVSA-N 193.246 1.582 30 40 ADEB N#Cc1cccc(OCCC(=O)O)c1 19265294 VEWGPSODOLQZBX-UHFFFAOYSA-N 191.186 1.412 30 40 ADEB N#C[C@@H](N)c1ccccc1Cl 20173605 IGXPRXSVKCDOSK-MRVPVSSYSA-N 166.611 1.863 30 40 ADEB N#Cc1cc(F)c2[nH]ncc2c1 39088873 GENZRAKKJDIQAI-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB C#C[C@H](N)c1ccccc1F 83947012 VNIQZHIEBSTXJT-VIFPVBQESA-N 149.168 1.459 30 40 ADEB N#Cc1c(O)[nH]c2ccccc12 100580414 ZCIPJYDSOBAXDS-UHFFFAOYSA-N 158.160 1.745 30 40 ADEB in-vitro O=C1C=C(O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12 100714791 FJTCWKUCNYGDQY-HAYUDISJSA-N 162.188 1.449 30 40 ADEB C[C@@]12C=CC(=O)[C@@H](O)[C@H]1CC=CC2 104327688 WNAMTQQRMGKEEE-DVVUODLYSA-N 178.231 1.459 30 40 ADEB CC1(C)[C@@]2(C)CC[C@@]1(C#N)[C@@H](O)[C@@H]2O 216526948 QQUXIOXOVHYTLZ-MPKXCIJOSA-N 195.262 1.058 30 40 ADEB COc1ccc(OC)c(C=NO)c1 252370094 PJDJPYGFERKCDR-UHFFFAOYSA-N 181.191 1.512 30 40 ADEB C[S@+]1C[C@H]2[C@@H]3C[C@H](C#N)[C@@H](C3)[C@@H]2C1 5119121 NACVJZZDIWWBOD-OGEOFHSCSA-N 194.323 1.660 30 40 ADEB C#C[C@H](C(C)C)N(CCO)CCCC 5551991 UGLIVKQHLHWWFR-GFCCVEGCSA-N 197.322 1.739 30 40 ADEB C[S+]1CCCC1 13515423 NIYIFNMUTJSOMJ-UHFFFAOYSA-N 103.210 1.028 30 40 ADEB COC(=O)[C@@]1(C)OC12CCCCC2 37633870 KUTXJXMCCOGQGJ-SECBINFHSA-N 184.235 1.651 30 40 ADEB N#C[C@H]1COc2ccccc2N1 39646148 TXOPYISLMSLYOH-ZETCQYMHSA-N 160.176 1.383 30 40 ADEB Cc1cc2[nH]cnc2cc1C#N 45820636 CGKBPDVAUAQRII-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB Cn1cc(C2CC2)nc1C#N 95742891 MOKRMIPVMRWFEY-UHFFFAOYSA-N 147.181 1.169 30 40 ADEB O=C1CC(c2cccc(Cl)c2)=NO1 100490779 BVAIGBCPSXKAMZ-UHFFFAOYSA-N 195.605 1.991 30 40 ADEB C[C@@H](Oc1cccc(F)c1)[C@@H]1CO1 165960167 TUKPVZIGSKUPJJ-XCBNKYQSSA-N 182.194 1.992 30 40 ADEB N#CCCCCCCO 2022076 XAZAHJGDOHGFBV-UHFFFAOYSA-N 127.187 1.453 30 40 ADEB COc1cc(CC=O)cc(OC)c1 2581087 ODXNQFBFKMABGH-UHFFFAOYSA-N 180.203 1.445 30 40 ADEB C=CC#C[C@]1(O)C[C@@H](C)N(C)C[C@@H]1C 13135546 HERPIZXRZSGXDN-TUAOUCFPSA-N 193.290 1.267 30 40 ADEB C/C(=N\O)c1ccc(NC(N)=O)cc1 19480768 SNNLVQCUGUDPIN-WUXMJOGZSA-N 193.206 1.375 30 40 ADEB in-vitro C/C(=C/N)C(=O)c1ccccc1 24717405 HAURJWPDVLXASC-FPLPWBNLSA-N 161.204 1.732 30 40 ADEB O=C(O)/C=N/OCc1ccccc1 38529158 RLNKZSXNEFJASD-UXBLZVDNSA-N 179.175 1.274 30 40 ADEB in-vitro CC(C)CN1CC[C@H](C#N)C1 75108742 YXKJVSMPXUNZLK-SECBINFHSA-N 152.241 1.488 30 40 ADEB in-vitro COc1cc2c(cc1C=NO)OCO2 409074905 NZVQFGQCYGJTNX-UHFFFAOYSA-N 195.174 1.232 30 40 ADEB C#Cc1cnn(C2CCCC2)c1 585142950 PXWJMDYNSIWHNN-UHFFFAOYSA-N 160.220 1.980 30 40 ADEB C=CCC1(C(=O)O)CC1 32225553 YCHKQUJFRCYZQT-UHFFFAOYSA-N 126.155 1.427 30 40 ADEB in-vitro COc1cc(CC#N)ccc1[N+](=O)[O-] 34110190 IDPPRCQJYOEPEJ-UHFFFAOYSA-N 192.174 1.669 30 40 ADEB in-vitro C#C[C@@H](O)c1ccsc1 38362842 VXSDJUAZYPBCKL-SSDOTTSWSA-N 138.191 1.415 30 40 ADEB Cc1nc(CC#N)sc1C 40176421 ZZUFHCBRALCGFV-UHFFFAOYSA-N 152.222 1.826 30 40 ADEB in-vitro CN(C)Cc1ccc(CC#N)cc1 57661531 UJOGUFXITRCRKF-UHFFFAOYSA-N 174.247 1.814 30 40 ADEB N#C[C@@H]1CCC[C@H](O)C1 83632177 FNARHEUUIFYEIC-RQJHMYQMSA-N 125.171 1.061 30 40 ADEB in-vitro CC[C@@]1(C(C)C)O[C@]1(C)C(=O)OC 85657809 YFYOSXMUIAAIOH-ZJUUUORDSA-N 186.251 1.753 30 40 ADEB C[C@H](CN)c1ccc(C#N)cc1 225197266 ZUJWUWOIJQZIKK-MRVPVSSYSA-N 160.220 1.620 30 40 ADEB Cc1ccc([C@H]2CNC[C@H]2C#N)cc1 238547798 UVRDCACZTVKGTR-VXGBXAGGSA-N 186.258 1.822 30 40 ADEB Cc1ccc([C@H]2CNC[C@H]2C#N)o1 238547972 PPIOBZZYESYKSB-BDAKNGLRSA-N 176.219 1.415 30 40 ADEB CC(C)Cn1ccc(CC#N)n1 408717196 WUPZYNOSQZLSQB-UHFFFAOYSA-N 163.224 1.605 30 40 ADEB O=C1CC2(COC2)CC(O)=C1F 953113970 RJARINBSYNFIEV-UHFFFAOYSA-N 172.155 1.105 30 40 ADEB CCN(CC)C[C@@H]1OC1(C)C 4480371 UQZHUGUDCDTJNK-QMMMGPOBSA-N 157.257 1.506 30 40 ADEB N#CCC(=O)Nc1ccccc1C#N 19481509 DGCTZZRLSFSSCU-UHFFFAOYSA-N 185.186 1.410 30 40 ADEB C#C[C@H](N)CC(C)(C)C 83947241 VEPSZVWCIMYAAA-ZETCQYMHSA-N 125.215 1.383 30 40 ADEB CCc1ccccc1C#CC(=O)OC 95632138 YGGNGTBBDLUUQM-UHFFFAOYSA-N 188.226 1.774 30 40 ADEB CNC1=C([N+](=O)[O-])C(=O)CC(C)(C)C1 101462955 CBEBMEGYQWFDOR-UHFFFAOYSA-N 198.222 1.083 30 40 ADEB CC1(C)[C@]2(C)CC[C@@]1(C=O)CC2=O 217716654 UVZBTUPFCPTRGG-MNOVXSKESA-N 180.247 1.971 30 40 ADEB C[C@H](Oc1ccccc1F)[C@H]1CO1 256049702 BAVDIVCVSXHCGH-OIBJUYFYSA-N 182.194 1.992 30 40 ADEB C#CC[C@](C)(O)c1ccco1 575447635 WUWUYMBYOQIUCV-VIFPVBQESA-N 150.177 1.510 30 40 ADEB CP(C)(=O)c1cncc(C#N)c1 1857787106 GHWNSKPGTZVYFH-UHFFFAOYSA-N 180.147 1.201 30 40 ADEB Cn1ncc2cc(C(=O)CC#N)ccc21 1857794174 HPRFOQNKSHUPSU-UHFFFAOYSA-N 199.213 1.670 30 40 ADEB CC(C)CNCCC#N 3290316 BUEAACVLKZAVFX-UHFFFAOYSA-N 126.203 1.146 30 40 ADEB in-vitro N#CC1(C#N)[C@@H]2C=C[C@@H](C2)C1(C#N)C#N 18046309 OTRJLHGHUSIRSP-DTORHVGOSA-N 194.197 1.259 30 40 ADEB C=CCOCC[C@H]1CCCNC1 42771688 UVOZGHYTIOYLCS-SNVBAGLBSA-N 169.268 1.579 30 40 ADEB C[C@H]1CCCC[C@@]12CO2 55026987 OEZJCNRSWITYNU-JGVFFNPUSA-N 126.199 1.966 30 40 ADEB N#Cc1cnn(CC(F)F)c1 72338274 QIBIZFKLOBMHOY-UHFFFAOYSA-N 157.123 1.020 30 40 ADEB COc1cc(C#N)cc([N+](=O)[O-])c1O 78496429 GGHLLYMATFMQFI-UHFFFAOYSA-N 194.146 1.181 30 40 ADEB CC[C@@H](C)n1nc(C)c(C#N)c1N 87503437 JVIRCECKXIVVDA-ZCFIWIBFSA-N 178.239 1.616 30 40 ADEB CC(=O)Nc1ccc(/C=N\O)cc1 100237469 SZGJLXKFWSTIKP-POHAHGRESA-N 178.191 1.453 30 40 ADEB C=C[C@H]1OCCC[C@H]1C(=O)O 238856038 UQUWZDWOUCGBFS-RNFRBKRXSA-N 156.181 1.052 30 40 ADEB N#C[C@H]1CNC[C@@H]1c1ccc(F)cc1 259660838 JTKMPCFWVSREDF-GXSJLCMTSA-N 190.221 1.652 30 40 ADEB Cc1ccnc(/N=C/N(C)C)c1 4543149 LVDBNKVJDWPKQZ-YRNVUSSQSA-N 163.224 1.611 30 40 ADEB C=CCNCc1ccc(O)cc1 19875723 ZHRVDVAPFLNBEV-UHFFFAOYSA-N 163.220 1.668 30 40 ADEB N#CCCCOc1ccc(CO)cc1 20031248 WAEZZCAFZLZKKH-UHFFFAOYSA-N 191.230 1.861 30 40 ADEB C=C1OC(=O)O[C@]1(C)Cl 34454847 DHRYDCOBLQUKRM-YFKPBYRVSA-N 148.545 1.622 30 40 ADEB in-vitro Cc1ccnc(CC#N)c1 44368397 AEGDUGKVESUBLG-UHFFFAOYSA-N 132.166 1.456 30 40 ADEB in-vitro Cc1ccc(COC[C@H]2CO2)cc1 59469811 NOWQEHNASGYZPG-NSHDSACASA-N 178.231 1.910 30 40 ADEB C=C(CC)C1CCNCC1 72208108 CGXRYQFQYNMRPY-UHFFFAOYSA-N 139.242 1.952 30 40 ADEB O=C(O)C[C@H]1CC2=C(CCCC2=O)O1 96526936 SFIZCHBFAUXGBD-ZCFIWIBFSA-N 196.202 1.257 30 40 ADEB CC(C)[C@@H]1CCC(=O)[C@@H](C=O)C1 107639863 PBNFUGJUHRDCLM-RKDXNWHRSA-N 168.236 1.827 30 40 ADEB N#C[C@H]1CC(c2cccc(N)c2)=NO1 165880883 DRKDBWDZHKRLKS-SECBINFHSA-N 187.202 1.285 30 40 ADEB COCC(=O)c1ccc(C#N)c(F)c1 306926129 OZPDXCLGNVLOFJ-UHFFFAOYSA-N 193.177 1.526 30 40 ADEB C#CCNC(=O)c1ccc(F)cc1 5112380 NXBDZSMRZFFVBA-UHFFFAOYSA-N 177.178 1.189 30 40 ADEB C#Cc1cccc(NC(=O)C=C)c1 36334250 RKQACWBINVANON-UHFFFAOYSA-N 171.199 1.792 30 40 ADEB CN(C)c1ccc(C#CCCO)cc1 37470403 IHOWLJXQRLIENZ-UHFFFAOYSA-N 189.258 1.487 30 40 ADEB CCOC(=O)[C@@H](C#N)c1cccnc1 44197548 HIUYWGBJSNFGKT-VIFPVBQESA-N 190.202 1.252 30 40 ADEB in-vitro COc1cc(O)c(C#N)cc1Cl 72221225 YAZRRQXIGRCPAY-UHFFFAOYSA-N 183.594 1.926 30 40 ADEB N#C[C@@]1(C(=O)O)CC12CCCC2 72406693 QQMRXHDDFHMLCE-SECBINFHSA-N 165.192 1.545 30 40 ADEB COc1ccc(C(=O)/C=N\O)cc1 105270752 LANIGOHQUOHJPR-POHAHGRESA-N 179.175 1.338 30 40 ADEB CN1CC[C@H](C=O)c2ccccc21 107407605 DYOOZPIVIZTWPX-SECBINFHSA-N 175.231 1.809 30 40 ADEB N#C[C@@H]1C[C@@H](O)C[C@H](C(F)(F)F)C1 242718378 XLVQGZUMOVTDSF-RRKCRQDMSA-N 193.168 1.849 30 40 ADEB N#C[C@H]1CCc2cnoc2C1 260533673 RVAUDRVOQZKPJQ-LURJTMIESA-N 148.165 1.303 30 40 ADEB O=C1C(F)=C(O)CCC1(F)F 953113929 CZZQLJZGSYWCFA-UHFFFAOYSA-N 166.098 1.724 30 40 ADEB CO/N=C/c1ccccc1C(=O)O 1578066 GPVKHJRPJAGMAS-UXBLZVDNSA-N 179.175 1.365 30 40 ADEB CC1(C)[C@H](C#N)CC[C@]1(C)C(N)=O 3846006 ZTXPQUQHJYNXMI-OIBJUYFYSA-N 180.251 1.438 30 40 ADEB C=CCNC(=O)c1ccccc1OC 5515017 OHTURBHELJKCQC-UHFFFAOYSA-N 191.230 1.611 30 40 ADEB CC(C)=NOC(=O)N(C)C 5538765 HDQKVYPUASGNJP-UHFFFAOYSA-N 144.174 1.080 30 40 ADEB C=CCn1cccc1C 5885712 KVHAJFHICYPGRV-UHFFFAOYSA-N 121.183 1.983 30 40 ADEB C#Cc1cccc(CO)c1 34561251 ZZIJUXAKPUSHFS-UHFFFAOYSA-N 132.162 1.160 30 40 ADEB CC[C@@]1(C(=O)OC)OC1(C)C 39088146 ACQRELWZMREZET-QMMMGPOBSA-N 158.197 1.117 30 40 ADEB Cc1cc(C)c(C#N)c(C)n1 39193494 IXNIRSLLBBBXAW-UHFFFAOYSA-N 146.193 1.879 30 40 ADEB C=CCc1ccccc1OC1CNC1 42769910 LGFZPWOVJSCIRB-UHFFFAOYSA-N 189.258 1.766 30 40 ADEB C=CCNc1nnc2n1CC(=C)S2 45951906 WNLDUUCYUHOYQV-UHFFFAOYSA-N 194.263 1.495 30 40 ADEB CSc1nccnc1C#N 54380758 LMNUFQBYLIVBKB-UHFFFAOYSA-N 151.194 1.070 30 40 ADEB in-vitro N/C(=N\O)c1cc(Cl)ccc1F 75848032 HRWCNKCZOHIVSA-UHFFFAOYSA-N 188.589 1.574 30 40 ADEB N#C[C@@H]1NCCC[C@]12CCCCO2 98209994 BKSFTLDFJCSXLI-VHSXEESVSA-N 180.251 1.201 30 40 ADEB CC(=O)/C(C#N)=N/Nc1ccccc1 103607973 OHHMFUWOGBCGKS-JLHYYAGUSA-N 187.202 1.567 30 40 ADEB C#Cc1ccccc1N1C(=O)C=CC1=O 1623847 BOSCEOCMYDRQOJ-UHFFFAOYSA-N 197.193 1.097 30 40 ADEB CCCN(CC#CCO)CCC 2273681 UUIXGSJVFOSOLI-UHFFFAOYSA-N 169.268 1.104 30 40 ADEB Cn1nc(-c2ccccc2)c(C#N)c1O 16363589 DFYKBXCMCNURKJ-UHFFFAOYSA-N 199.213 1.664 30 40 ADEB Cc1nc(C#N)ncc1Cl 75540606 DVEAHBJWTRUMQV-UHFFFAOYSA-N 153.572 1.310 30 40 ADEB COC(=O)C[C@H]1CCCC/C1=N/O 100468158 LATYIKMVHDGSFR-JAGWFPCYSA-N 185.223 1.570 30 40 ADEB N#C[C@@H]1CC(c2cccs2)=NO1 217835570 SZYQFNJLKAMMKL-LURJTMIESA-N 178.216 1.765 30 40 ADEB N#CCc1cc(C#N)ccc1O 225724376 MMZQKDTZEVGFIY-UHFFFAOYSA-N 158.160 1.330 30 40 ADEB CC(C)CCn1cc(N)c(C#N)n1 252508718 XRMBSTVWEDOJDD-UHFFFAOYSA-N 178.239 1.383 30 40 ADEB CN(C)N=Cc1ccccc1 252581657 IXEGSTUUYSHYCN-UHFFFAOYSA-N 148.209 1.582 30 40 ADEB ON=Cc1cc(F)c(F)cc1F 257353032 OXRQCBOUXWHFPA-UHFFFAOYSA-N 175.109 1.912 30 40 ADEB O=C1C=Cc2ccc(O)c3ncnc1c23 4265599 HEAOXPLUGGHOGC-UHFFFAOYSA-N 198.181 1.545 30 40 ADEB N#CCc1cc(F)cc2c1OCOC2 32627268 CLPUYBXMERRZAK-UHFFFAOYSA-N 193.177 1.758 30 40 ADEB in-vitro C=C[C@H](C)[C@H](C)C(=O)O 34596196 NYXARVSETVGSTO-WDSKDSINSA-N 128.171 1.529 30 40 ADEB in-vitro C#CCOc1cccc([C@H](C)O)c1 35627891 PJLJMVVTKIIUES-VIFPVBQESA-N 176.215 1.752 30 40 ADEB in-vitro N#Cc1c(-c2ccncc2)cc[nH]c1=O 49811694 IANZXECRALONAK-UHFFFAOYSA-N 197.197 1.309 30 40 ADEB Cc1cc(Cl)ncc1/C=N/O 72225876 BMCLLBCGZUVYIM-ONNFQVAWSA-N 170.599 1.852 30 40 ADEB C#CC[C@@H](CC)C(=O)OC 75421389 CCQFREPVZHZBCU-SSDOTTSWSA-N 140.182 1.209 30 40 ADEB in-vitro CC#CCNc1cc(Cl)nc(N)n1 89914020 XGMVENRTIHNQHF-UHFFFAOYSA-N 196.641 1.147 30 40 ADEB CCCN1C(=O)CC[C@@H]1CCC#N 218288228 IPINEVNCMZIKGU-VIFPVBQESA-N 180.251 1.691 30 40 ADEB CCc1nc(C(C)=O)c(C#N)[nH]1 238329166 HPOLCIULZQGGOL-UHFFFAOYSA-N 163.180 1.046 30 40 ADEB c1csc(/N=C2/CCCN2)n1 2660024 GQDNRIONCIWNRA-UHFFFAOYSA-N 167.237 1.557 30 40 ADEB C#C[C@H](C)OC(C)(C)C 4973951 FIQFHOBKZSUGLM-ZETCQYMHSA-N 126.199 1.823 30 40 ADEB CC(C)(O)C#Cc1ccccc1F 5481340 DZERJMUEXPZBGR-UHFFFAOYSA-N 178.206 1.948 30 40 ADEB C=CCNCc1ccc(O)c(OC)c1 19875724 RQTHFMDVISNDDB-UHFFFAOYSA-N 193.246 1.676 30 40 ADEB O=CC1CCC(C=O)CC1 34327640 QWKLKVRIQGSSKF-UHFFFAOYSA-N 140.182 1.191 30 40 ADEB in-vitro C/C=N/[S@](=O)C(C)(C)C 34538682 SFPPCFXOSJAOKL-IWGCBNPKSA-N 147.243 1.539 30 40 ADEB C#C[C@@H](N)c1ccccc1F 83947013 VNIQZHIEBSTXJT-SECBINFHSA-N 149.168 1.459 30 40 ADEB N#C[C@H]1CC[C@H](N)CC1 100007331 ITGMTNOYOPHQAE-KNVOCYPGSA-N 124.187 1.027 30 40 ADEB C[C@H](Oc1cccc(F)c1)[C@H]1CO1 165960257 TUKPVZIGSKUPJJ-OIBJUYFYSA-N 182.194 1.992 30 40 ADEB COc1ccc(C#N)c(OC)c1OC 155178 YCSGHMDKBZNXJC-UHFFFAOYSA-N 193.202 1.584 30 40 ADEB C#Cc1c(OC)cc(OC)cc1OC 406386 BZPCPFPUKMTTAA-UHFFFAOYSA-N 192.214 1.694 30 40 ADEB C#C[C@](C)(O)[C@H](O)c1ccccc1 1565670 GQOXDWHRXDPZJK-MNOVXSKESA-N 176.215 1.104 30 40 ADEB C/C(=N\OCC(=O)O)c1cccs1 4298616 OMCSQJVGJMCOKB-RMKNXTFCSA-N 199.231 1.573 30 40 ADEB Fc1ccc(OC[C@@H]2CO2)c(F)c1 19256755 MGDNUWJCVFIMAJ-ZETCQYMHSA-N 186.157 1.742 30 40 ADEB O=C(NO)c1ccc(F)cc1F 19435966 SMWPTIWMVMBZMM-UHFFFAOYSA-N 173.118 1.084 30 40 ADEB C=CCOc1ccc(CN)cc1OC 20130499 QCRVXLBOEZJMCS-UHFFFAOYSA-N 193.246 1.719 30 40 ADEB C[C@H]1CCCc2cc(C#N)c(=O)[nH]c21 43404481 ZCFQZMQMWHPBQK-ZETCQYMHSA-N 188.230 1.686 30 40 ADEB in-vitro CCn1cc(Cl)c(CC#N)n1 72209651 BLDFUEFGAYTQIW-UHFFFAOYSA-N 169.615 1.622 30 40 ADEB Cc1nc(O)c(C#N)c(C#N)c1C 75563335 IVKANFWPHAKRRJ-UHFFFAOYSA-N 173.175 1.147 30 40 ADEB C=C1CCCN(Cc2noc(C)n2)C1 575607248 YBSNACNKORRKBJ-UHFFFAOYSA-N 193.250 1.530 30 40 ADEB N/N=C/C(=O)c1ccc(Cl)cc1 16400648 UMOUDQXYLCRZTK-VZUCSPMQSA-N 182.610 1.467 30 40 ADEB CN(CC#N)Cc1ccncc1 36776169 IJPVUODEPPOFDO-UHFFFAOYSA-N 161.208 1.037 30 40 ADEB Cc1cccc(C#N)c1C=O 39061549 GKGFKMQIBYSGEI-UHFFFAOYSA-N 145.161 1.679 30 40 ADEB N#CCc1nc(-c2ccncc2)no1 45918747 NNBQHYCRNNGCBP-UHFFFAOYSA-N 186.174 1.198 30 40 ADEB CC(=O)c1c(C#N)c2n(c1C)CCC2 57218741 POBLVNNSDVHAHL-UHFFFAOYSA-N 188.230 1.817 30 40 ADEB N#CCCCc1cn[nH]c1 72209614 KHHKEMLYAJSQJT-UHFFFAOYSA-N 135.170 1.256 30 40 ADEB Cc1ncc(C#N)s1 79709822 YQLHOMLLEOCIOH-UHFFFAOYSA-N 124.168 1.323 30 40 ADEB in-vitro N#C[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C#N 100437705 BVUINRQJOVCWKW-XSPKLOCKSA-N 146.193 1.696 30 40 ADEB CCS[C@H](C)CC=O 5921874 SIWPVNYSXLWJNM-ZCFIWIBFSA-N 132.228 1.717 30 40 ADEB C=CCNC(=S)N1CCCC[C@H]1C 6794917 GRTKEVYYYVTNIM-SECBINFHSA-N 198.335 1.921 30 40 ADEB N#CCn1c(CN)nc2ccccc21 19734170 HZYKSBWCHOGYRV-UHFFFAOYSA-N 186.218 1.019 30 40 ADEB CSc1cccnc1C#N 39050617 IOXJHXAWIUWEHW-UHFFFAOYSA-N 150.206 1.675 30 40 ADEB in-vitro CC(C)(C)OC(=O)N1CC([C@@H]2CO2)C1 66309362 VFCWZJWPTJLIQR-QMMMGPOBSA-N 199.250 1.252 30 40 ADEB CN[C@@H](C#N)c1ccc(C)c(F)c1 82503641 NQMFTJXNFOOMLU-JTQLQIEISA-N 178.210 1.918 30 40 ADEB Cc1cc(Cl)ccc1C#CCO 95633405 QCQKHCYAVOHNHN-UHFFFAOYSA-N 180.634 1.992 30 40 ADEB C=C(F)COc1ccc(N)cn1 96528126 MYEZXHJHTCQXAY-UHFFFAOYSA-N 168.171 1.526 30 40 ADEB C=CCn1nc(C)c(C)cc1=O 585383739 DKXPUCWOOGIEPY-UHFFFAOYSA-N 164.208 1.046 30 40 ADEB C#C[C@@H](CCC)OC(C)=O 2045081 HCRMZISIVJPGSJ-QMMMGPOBSA-N 140.182 1.351 30 40 ADEB C=C[C@@H](N)c1ccccc1 5158006 VESLRNDUOCLYDT-SECBINFHSA-N 133.194 1.872 30 40 ADEB C=CCNC(=O)C1CCCCC1 12123673 VAQYKSHMQTWRJZ-UHFFFAOYSA-N 167.252 1.869 30 40 ADEB C=C(C)CSc1nc(N)cc(=O)[nH]1 18097810 TYMIWXSTBSUNGN-UHFFFAOYSA-N 197.263 1.020 30 40 ADEB CC(C)CN1CCCC[C@@H]1C=O 54237228 XOIQTMRDNYOAJP-SNVBAGLBSA-N 169.268 1.696 30 40 ADEB O=C[C@H]1CCCCN1CC1CC1 54237735 SLZVUDSZUROODT-SNVBAGLBSA-N 167.252 1.450 30 40 ADEB C=CCOCc1ccc(C=O)o1 75547082 RKILZPFBPWGQRC-UHFFFAOYSA-N 166.176 1.795 30 40 ADEB C=C(Br)[C@@H](C)N 90760498 XITUMHPYXJKFSD-SCSAIBSYSA-N 150.019 1.242 30 40 ADEB C/C(O)=C\C(=O)C(F)(F)F 100294109 GEGQNWRDBRXWDX-NSCUHMNNSA-N 154.087 1.580 30 40 ADEB CC[C@]1(C#N)O[C@H]1C 1598467 CFLZGSAMLGMHTN-NTSWFWBYSA-N 111.144 1.077 30 40 ADEB C#CCNC(=O)c1cccc(C)c1O 12914228 KRJAPMHIRAFVIF-UHFFFAOYSA-N 189.214 1.064 30 40 ADEB NC(=O)O/N=C\c1ccc(Cl)cc1 17023725 UPLPBZWVAZZKKU-WZUFQYTHSA-N 198.609 1.769 30 40 ADEB CCN[C@@H](C#N)c1ccc(OC)cc1 20173425 BWJQIBKXUOOYOO-NSHDSACASA-N 190.246 1.869 30 40 ADEB N#Cc1ccccc1[S@](=O)O 34493686 WXADYGCBZAOUAL-UHFFFAOYSA-N 167.189 1.139 30 40 ADEB COc1ccc(/C(N)=N/O)cc1C 37734089 MNXSZAWBGTXQAF-UHFFFAOYSA-N 180.207 1.098 30 40 ADEB O=C[C@@H]1C[C@@H]2C=C[C@H]1CC2 38220170 KCHFYKPIADOPBJ-VGMNWLOBSA-N 136.194 1.788 30 40 ADEB Cc1cc(C#N)cc(C)c1C=O 39063381 AMPDZSUBLMJJHS-UHFFFAOYSA-N 159.188 1.988 30 40 ADEB N#Cc1cccc([C@@H]2CCNC2)c1 44135388 FIFIRDVVBJXPNB-LLVKDONJSA-N 172.231 1.635 30 40 ADEB N#C[C@H](CO)C1CCCCC1 75540130 ICJBSMVXSUSFED-SECBINFHSA-N 153.225 1.699 30 40 ADEB O/N=C1/CCCC[C@@H]1N1CCCC1 100389054 JSTVMSJJYIKISG-RGAIUGGKSA-N 182.267 1.855 30 40 ADEB CCc1ccc(C#N)n1C 205984220 NFHBNDKUEZEECA-UHFFFAOYSA-N 134.182 1.459 30 40 ADEB O=C[C@@H]1C[C@@H]1[C@@H]1CCCO1 242463797 DLZPSPNLRUNYHD-FXQIFTODSA-N 140.182 1.000 30 40 ADEB ON=C1CCCc2[nH]ccc21 254305338 NGYHNWRKMRIRFH-UHFFFAOYSA-N 150.181 1.529 30 40 ADEB C[C@@H]1CC(=O)C(F)=C(O)C1 953002424 YLZPGSPRPYKKPZ-BYPYZUCNSA-N 144.145 1.725 30 40 ADEB C=CCCC(C)(C)[C@@H]1NC(=O)NC1=O 1857777998 CIVAMPSIVUGASB-SSDOTTSWSA-N 196.250 1.187 30 40 ADEB C1=CC[C@@H](COC[C@H]2CO2)CC1 523210 NTVWXHIDJCPOAJ-ZJUUUORDSA-N 168.236 1.758 30 40 ADEB C#CCN1C(=O)C(=O)c2cc(C)ccc21 2471074 DRGXCDPRVISFQT-UHFFFAOYSA-N 199.209 1.158 30 40 ADEB C=C(C)[C@H]1CC[C@@](C)(O)[C@@H](O)C1 14588854 WKZWTZTZWGWEGE-LPEHRKFASA-N 170.252 1.475 30 40 ADEB CCO/C(C)=N\OC(=O)C(F)(F)F 17021620 LELVKWOLYWQLRQ-WMZJFQQLSA-N 199.128 1.462 30 40 ADEB C=CCCCC[C@@H](O)CN 26895019 XDPQPQVBIWIHCV-MRVPVSSYSA-N 143.230 1.052 30 40 ADEB C=CCn1nc(CC)c(C#N)c1N 225836661 GSCFSHCJWICPIT-UHFFFAOYSA-N 176.223 1.085 30 40 ADEB C[C@H](Oc1ccccc1F)[C@@H]1CO1 256049704 BAVDIVCVSXHCGH-XVKPBYJWSA-N 182.194 1.992 30 40 ADEB C=CCOc1cccc(C)n1 306218706 LTUFNVFXCPVVAR-UHFFFAOYSA-N 149.193 1.955 30 40 ADEB COC1=C[C@@H]2C[C@H](C#N)[C@]2(OC)C=C1 5758791 SZEINRUJTKLUFC-NGZCFLSTSA-N 191.230 1.631 30 40 ADEB C[C@H]1CCc2[nH]c(=O)c(C#N)cc2C1 43404456 HAKGMNDLRXMAOH-ZETCQYMHSA-N 188.230 1.371 30 40 ADEB in-vitro C[C@@H](C#N)Oc1cc(F)ccc1N 43513227 FTXDAUIVIDZGDR-LURJTMIESA-N 180.182 1.699 30 40 ADEB in-vitro Cc1ccc(/N=C2/COCCN2)cc1 49632616 VQEUQZZUFRSSJN-UHFFFAOYSA-N 190.246 1.645 30 40 ADEB N#Cc1ccc2c(c1)CCC[C@@H]2N 71790483 IGJCZZMPAPFDGB-NSHDSACASA-N 172.231 1.894 30 40 ADEB in-vitro CN(C)CC1(C#N)CCC1 85390607 UXHZXZKLORXANH-UHFFFAOYSA-N 138.214 1.242 30 40 ADEB Cc1ccccc1NC(=O)/C=N\O 100107636 XLFBDBCQQNVKHU-POHAHGRESA-N 178.191 1.394 30 40 ADEB CSc1ncc(/C=N\O)cn1 102505917 MBTPASKKYYQKEZ-WTKPLQERSA-N 169.209 1.007 30 40 ADEB C#Cc1cnn([C@@H](C)OCC)c1 196211870 YGGGJJGUIVJIRP-MRVPVSSYSA-N 164.208 1.419 30 40 ADEB C=CCn1c(C#N)cc(N)c1Cl 225890018 AOTYZTNIMOFWCP-UHFFFAOYSA-N 181.626 1.781 30 40 ADEB N#C[C@H]1CCc2oncc2C1 259839587 PMCJHTQJIFNOAB-LURJTMIESA-N 148.165 1.303 30 40 ADEB C#C[C@@H](C)CC(C)(C)OC(=N)O 352067581 HKTUGEFYJOHBHV-SSDOTTSWSA-N 169.224 1.934 30 40 ADEB CC(C)CCOC[C@@H]1CO1 2035183 YGOZVDCPBOZJMK-MRVPVSSYSA-N 144.214 1.448 30 40 ADEB C=C(C)[C@H]1CC[C@](C)(O)[C@H](O)C1 5158403 WKZWTZTZWGWEGE-AEJSXWLSSA-N 170.252 1.475 30 40 ADEB biogenic,in-vitro C=CCN1C(=O)CC(C)=NC1=S 12409057 QUIAKJVVPKPSDD-UHFFFAOYSA-N 182.248 1.151 30 40 ADEB CCC(=O)N[C@](C)(C#N)C(C)C 32735966 DJFNBWVCYIRHKP-SECBINFHSA-N 168.240 1.451 30 40 ADEB C#CCC1(CO)CCC1 88611536 HURPPLVIYXNRIC-UHFFFAOYSA-N 124.183 1.172 30 40 ADEB in-vitro Cc1c(Cl)cnc(O)c1C#N 96517490 VGGGDXLQFQUDNJ-UHFFFAOYSA-N 168.583 1.621 30 40 ADEB CCCn1nc(C2CC2)c(C#N)c1N 225830473 FUEWDILZNWTODY-UHFFFAOYSA-N 190.250 1.624 30 40 ADEB N#CCc1nc2c(s1)CCOC2 228972742 FMOZNWMIMNYAEB-UHFFFAOYSA-N 180.232 1.282 30 40 ADEB CC(C)CN1CCC[C@H]1[C@H]1CO1 242498512 HJUGVRVPDFEVEF-VHSXEESVSA-N 169.268 1.506 30 40 ADEB N#C[C@H]1CNC[C@@H]1c1ccsc1 409422422 FTKQRYYWTZLKNV-DTWKUNHWSA-N 178.260 1.575 30 40 ADEB C[n+]1ccc2ccccc2c1C#N 1564242 JXTSHELIOGDFIF-UHFFFAOYSA-N 169.207 1.536 30 40 ADEB CC(=O)/C(=C/c1ccco1)[N+](=O)[O-] 3098258 JSOXJCFMPUUCLW-YVMONPNESA-N 181.147 1.486 30 40 ADEB OCCN/N=C/C=C/c1ccccc1 3258144 XFZYXVGFDDKETJ-HCFISPQYSA-N 190.246 1.268 30 40 ADEB C[C@H](O)CC#Cc1cccnc1 34276572 UBUAOCPAKCPXGR-VIFPVBQESA-N 161.204 1.204 30 40 ADEB in-vitro C#CCOc1ccc(F)cc1C#N 82522829 ABVNRCHBEWEGOY-UHFFFAOYSA-N 175.162 1.709 30 40 ADEB CCc1cc(C#N)ccc1O 95711062 WOGUHLJHWBRZST-UHFFFAOYSA-N 147.177 1.826 30 40 ADEB in-vitro C=C(C)[C@@H]1OCCC[C@@H]1C(=O)O 97054101 ZXTVZAVFOBOTOR-YUMQZZPRSA-N 170.208 1.442 30 40 ADEB C/C=C(C)/C=N\O 104355341 XUJRIQCLSRINJB-UZNMPDEFSA-N 99.133 1.413 30 40 ADEB C=CCn1c(CC)ccc1C(=O)O 226022339 HRHFKISEQRALQF-UHFFFAOYSA-N 179.219 1.935 30 40 ADEB Cc1ccc([C@H]2CNC[C@@H]2C#N)o1 238547599 PPIOBZZYESYKSB-IUCAKERBSA-N 176.219 1.415 30 40 ADEB C=CCn1nc(C)n(C(C)C)c1=O 585652072 WAFWJWWEWPYLNI-UHFFFAOYSA-N 181.239 1.120 30 40 ADEB CNC(=S)Nc1cccc(C#N)c1 6274416 BJVVFCBWPGCXBV-UHFFFAOYSA-N 191.259 1.474 30 40 ADEB CCc1ccc2[nH]c(=O)c(C#N)cc2c1 11956416 CQGVLVGXWWBVIW-UHFFFAOYSA-N 198.225 1.962 30 40 ADEB C/C(N)=N\Nc1ccccc1[N+](=O)[O-] 16137213 AOMDONNGUOVTRJ-UHFFFAOYSA-N 194.194 1.299 30 40 ADEB COC(=O)c1cc(/C=N/O)oc1C 20282091 KBDSPBBDGPFZMC-RUDMXATFSA-N 183.163 1.183 30 40 ADEB C#C[C@H](O)c1ccc(C)cc1 21998409 QNRVVPCYHOFMFO-JTQLQIEISA-N 146.189 1.662 30 40 ADEB C=C[C@@H](NC)C1CC1 83945859 GAGCFJKVOPKMJF-SSDOTTSWSA-N 111.188 1.170 30 40 ADEB O/N=C1/CC[C@H]2C[C@@H]1CC/C2=N\O 95851142 WFJAJTJCXAZKKE-IQWDPAKFSA-N 182.223 1.857 30 40 ADEB Cc1cc(/C=N/O)c(C)n1C 100952502 OIHHMCJYZWMJEO-WEVVVXLNSA-N 152.197 1.450 30 40 ADEB ON=Cc1ccc(F)c(F)c1F 257354763 ZQZRUVBWUMUFNB-UHFFFAOYSA-N 175.109 1.912 30 40 ADEB C#CCOP(=O)(OCC)OCC 1602864 BURXZHCIEDSVSW-UHFFFAOYSA-N 192.151 1.817 30 40 ADEB CC1(C)[C@@H](C#N)CC[C@@]1(C)C(N)=O 3846005 ZTXPQUQHJYNXMI-XCBNKYQSSA-N 180.251 1.438 30 40 ADEB Cc1cccc(N/N=C(\N)S)c1C 13598743 AKMOMQJDVWEYEZ-UHFFFAOYSA-N 195.291 1.875 30 40 ADEB C/C(=N/O)c1ccc(O)c(O)c1O 14774654 VLZKDVJRBGSERK-WTKPLQERSA-N 183.163 1.002 30 40 ADEB Cc1cc(C)c(N)c(C#N)c1 19872999 VCWAINGMZPOJFI-UHFFFAOYSA-N 146.193 1.757 30 40 ADEB N#C[C@@H](N)c1cccc(F)c1 21949040 MEMUVHAYYFDVIW-MRVPVSSYSA-N 150.156 1.349 30 40 ADEB in-vitro C#C[C@@H](N)c1cccc(F)c1 39088360 IRXNMFAALPJHRF-SECBINFHSA-N 149.168 1.459 30 40 ADEB C#CCN1CCC(OCC)CC1 41664077 FROIAFWVTDIVPU-UHFFFAOYSA-N 167.252 1.121 30 40 ADEB C[C@@H](C(=O)O)c1cccc(C#N)c1 52233094 ZDFFEXKTLFPELQ-SSDOTTSWSA-N 175.187 1.746 30 40 ADEB in-vitro C#C[C@H](N)c1ccccc1Cl 83946680 APFZCIZITVJMBT-VIFPVBQESA-N 165.623 1.973 30 40 ADEB C#CCNC(=O)[C@@H]1C[C@H]1c1ccccc1 95096772 PUONBDZZXDUAKI-NWDGAFQWSA-N 199.253 1.540 30 40 ADEB N#Cc1cc(C(F)(F)F)cnc1N 95829409 ZMWLGKLNLHLZHY-UHFFFAOYSA-N 187.124 1.554 30 40 ADEB N#Cc1cncc([N+](=O)[O-])c1Cl 96510529 BOEIUZDSSDLANI-UHFFFAOYSA-N 183.554 1.515 30 40 ADEB N#CC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 100084103 ZIYYHYDFGKXORA-SAAXCQNUSA-N 177.247 1.841 30 40 ADEB C/C(=N\n1cnnc1)c1ccccc1 100937486 HWPMKZSAYRLELT-UKTHLTGXSA-N 186.218 1.550 30 40 ADEB N#Cc1cncc(C(F)F)c1 107267919 RPNAVUNIAMXURQ-UHFFFAOYSA-N 154.119 1.891 30 40 ADEB COc1ccccc1O[C@@H](C)[C@H]1CO1 164813250 JYUUCOHFRHBSFC-GZMMTYOYSA-N 194.230 1.861 30 40 ADEB CC[C@@H](C)COC[C@@H]1CO1 1556618 XPDNYCQECCKURY-HTQZYQBOSA-N 144.214 1.448 30 40 ADEB C=C[C@H](C)C(O)[C@@H](C)C=C 5225225 KWGWLNMCSACDHC-YUMQZZPRSA-N 140.226 1.992 30 40 ADEB COC(=O)/C=C\c1cccc(C#N)c1 12359796 BQJYULBYGRTLPZ-WAYWQWQTSA-N 187.198 1.744 30 40 ADEB Cc1cc(C#N)cc(C=O)c1 39061531 ORNNFNSJJZSQCV-UHFFFAOYSA-N 145.161 1.679 30 40 ADEB COc1cccc([C@@H](C)C=O)c1 39368212 FMKPGKIYGGLNNJ-QMMMGPOBSA-N 164.204 1.998 30 40 ADEB CN(C)/C=N\c1ccc(Cl)cn1 83315084 NRADUXZAWBQICJ-WDZFZDKYSA-N 183.642 1.956 30 40 ADEB C[C@H]1CC(C=O)C[C@H](C)O1 118757112 WOEHIWKPBUWQMU-BQBZGAKWSA-N 142.198 1.389 30 40 ADEB in-vitro N#Cc1cc(O)cnc1OC(F)F 307049774 KUTMAKODZRHOTH-UHFFFAOYSA-N 186.117 1.260 30 40 ADEB C=CCn1c(=O)[nH]c2ccccc21 2484787 IBUITUADTJVMAY-UHFFFAOYSA-N 174.203 1.516 30 40 ADEB C#C[C@@H](O)c1ccc(N(C)C)cc1 3845050 PIWITEMMCKUHPI-LLVKDONJSA-N 175.231 1.419 30 40 ADEB C[C@@H]1CN(C)[C@H](C)C/C1=N\O 12410302 ONKISBIHPDPWJL-GEWYRVSKSA-N 156.229 1.177 30 40 ADEB C#CCSc1nnc(C)s1 33750636 ZGEOJTLMYAZSAS-UHFFFAOYSA-N 170.262 1.572 30 40 ADEB CNC(=S)N/N=C1/CCCC[C@H]1C 56665368 XSCDRQZVOANZMX-SSWSSYNGSA-N 199.323 1.646 30 40 ADEB CO[C@@H](C)c1nc(CC#N)cs1 72312775 NUCJKUWZYVTZIU-LURJTMIESA-N 182.248 1.917 30 40 ADEB O=C1C=CC(=O)[C@@H]2[C@@H]3C[C@@H]4C=C[C@]34[C@@H]12 104225913 DFDPVKWULQULHS-ZIZBEQQRSA-N 186.210 1.133 30 40 ADEB Cc1ncc(C#N)c(C)c1[N+](=O)[O-] 642882566 NGABBRWNNCESKD-UHFFFAOYSA-N 177.163 1.478 30 40 ADEB C#Cc1cnn(CCC(F)(F)F)c1 1857794230 HOJRHTMMCFVVLF-UHFFFAOYSA-N 188.152 1.817 30 40 ADEB O=C1C=C(N2CC2)c2ccccc2C1=O 2040608 KWBYKWLHLZKMKF-UHFFFAOYSA-N 199.209 1.109 30 40 ADEB C/C(CN1CCCCC1)=N\O 5105002 UUQTWPVYYBAXPW-CMDGGOBGSA-N 156.229 1.322 30 40 ADEB C=CSCCOC[C@H]1CO1 5377584 JSWFWCKIEWELNG-ZETCQYMHSA-N 160.238 1.279 30 40 ADEB CSc1snc(O)c1C#N 5729887 DMKPBSKKJZGMPL-UHFFFAOYSA-N 172.234 1.442 30 40 ADEB O=C1/C(=N/O)Cc2cc(Cl)ccc21 8648314 TYLNZGMSUDZWRB-DHZHZOJOSA-N 195.605 1.909 30 40 ADEB C[C@H]1CCC(=O)[C@H](C=O)C1 34330389 ITPAXHMRAZLLJP-BQBZGAKWSA-N 140.182 1.191 30 40 ADEB C=CCn1cccc1C(=O)O 39057537 SMGNFDMPVRPMPZ-UHFFFAOYSA-N 151.165 1.372 30 40 ADEB in-vitro CCO[C@@H](C#N)CC 39395018 GHMJXRLUKUMGSQ-ZCFIWIBFSA-N 113.160 1.325 30 40 ADEB CNc1ncc(C#N)cc1C 72222011 DQLCGWYGCBJTOX-UHFFFAOYSA-N 147.181 1.303 30 40 ADEB CCn1ncc2c1C[C@H](C#N)CC2 219467178 GHJGVSDEKMCMEU-MRVPVSSYSA-N 175.235 1.531 30 40 ADEB N#CC12CCC(CO)(CC1)CC2 224089349 MXTJUGZBCSYSSK-UHFFFAOYSA-N 165.236 1.843 30 40 ADEB N#C[C@H]1CNC[C@H]1c1ccc(F)cc1 259660841 JTKMPCFWVSREDF-ONGXEEELSA-N 190.221 1.652 30 40 ADEB C=C(C)C(=O)OCC[C@H](C)OC 1608916 NWKKCUWIMOZYOO-QMMMGPOBSA-N 172.224 1.531 30 40 ADEB Cc1cccc(C)c1/C(N)=N/O 2547438 NYZORJABIYPFLE-UHFFFAOYSA-N 164.208 1.398 30 40 ADEB C=CCNC[C@@H](O)c1ccccc1 5601011 PLMQQVYELPMXSF-LLVKDONJSA-N 177.247 1.496 30 40 ADEB C#C[C@H](O)c1ccccc1OC 21998427 UFLVEYLWUZQMQS-VIFPVBQESA-N 162.188 1.362 30 40 ADEB CC[C@@H]1C[C@@H](C=O)CCO1 45793397 DQXINEAFJDSPDD-JGVFFNPUSA-N 142.198 1.391 30 40 ADEB CC1(C)[C@@H]2C[C@@H]1C/C(=N/O)C2=O 104100341 OIKZDVAJIRWRTP-WORYDGHFSA-N 167.208 1.452 30 40 ADEB N#Cc1ccncc1OCC(F)F 130630208 SXJYHUISGIWGSW-UHFFFAOYSA-N 184.145 1.597 30 40 ADEB Cc1ccc(/C=N/n2cnnc2)o1 255726 LQNDVNAARCNXJP-NYYWCZLTSA-N 176.179 1.062 30 40 ADEB CC(C)C1(C)C(C#N)(C#N)C1(C#N)C#N 1638516 ASQIHADNUVNOTC-UHFFFAOYSA-N 198.229 1.729 30 40 ADEB N#Cc1cccc[n+]1Cc1ccccc1 1664120 OBSKXJSZGYXFFB-UHFFFAOYSA-N 195.245 1.894 30 40 ADEB C#C[C@H](C)CC 1721647 PLHJCCHSCFNKCC-LURJTMIESA-N 82.146 1.666 30 40 ADEB CCOC(=O)[C@@](F)(C#N)CC(C)C 1736183 LETAXYVSRPUGKZ-VIFPVBQESA-N 187.214 1.827 30 40 ADEB O=C(O)C[C@H]1C[C@H]1CS 22000525 QDWLLOOCVICSGN-UHNVWZDZSA-N 146.211 1.027 30 40 ADEB c1cc2c(cc1[C@H]1CO1)OCCCO2 22211809 CFOSFSVJXZLPJM-LLVKDONJSA-N 192.214 1.919 30 40 ADEB C[C@H](Cc1ccc(C#N)cc1)C(=O)O 62711260 PODRKIBRUMPBFE-MRVPVSSYSA-N 189.214 1.821 30 40 ADEB C#CCCNC(=O)Nc1cccs1 70640788 VWIQTSHPKUXBEG-UHFFFAOYSA-N 194.259 1.893 30 40 ADEB CC[C@H](C)NC(C)(C)/C=N/O 100148894 BZCFKVJWQYCRTK-QCCBYXMRSA-N 158.245 1.613 30 40 ADEB C=C[C@@H]1CC=C[C@@H]1CC(=O)O 104928909 VDWVXMAZIZGYBJ-HTQZYQBOSA-N 152.193 1.839 30 40 ADEB CCC1(CC#N)COC1 211625191 NZYPKGQJEQXRAO-UHFFFAOYSA-N 125.171 1.327 30 40 ADEB in-vitro N#Cc1cccnc1OC[C@@H]1CCO1 1225405035 DPVUMDXXRZCDNF-VIFPVBQESA-N 190.202 1.121 30 40 ADEB Cc1cc(C)c(C#N)c(N)c1C#N 390842 MMZNMKQTEGNFOB-UHFFFAOYSA-N 171.203 1.629 30 40 ADEB CC(C)(O)C#C/C=C/C(C)(C)O 2296930 UIBGYDURMOCZOU-FNORWQNLSA-N 168.236 1.088 30 40 ADEB N#Cc1cc2ccccc2[nH]c1=O 3884540 WNRMLIGSXULUPQ-UHFFFAOYSA-N 170.171 1.400 30 40 ADEB in-vitro C/C(=N/O)[C@H]1OC(C)(C)OC1(C)C 8775349 KTBNKLBFIKIPOY-LWYMYGMPSA-N 187.239 1.767 30 40 ADEB C/C=C\C=C\C=N/O 17147402 JVAZBPIFVPVRSK-OFZCCQTHSA-N 111.144 1.579 30 40 ADEB N#Cc1cccc([C@@H](N)C#N)c1 22221405 WXJVVUUVJNWYJU-VIFPVBQESA-N 157.176 1.082 30 40 ADEB Cc1cc(C)c(C)c(C#N)n1 71256484 VQZJTGWSJJXWMZ-UHFFFAOYSA-N 146.193 1.879 30 40 ADEB Cc1cc(/C=N/O)cnc1Cl 72225855 BNTMFQGPYBARLV-ONNFQVAWSA-N 170.599 1.852 30 40 ADEB CCc1ccc(C(=O)O)cc1C#N 82164072 JPLFPDDKQRJMSH-UHFFFAOYSA-N 175.187 1.819 30 40 ADEB in-vitro CCOC(=O)[C@H]1CC[C@H](C=O)CC1 100010210 PRZDWMBBAYQZOR-DTORHVGOSA-N 184.235 1.555 30 40 ADEB C=CCn1ccc(C)cc1=N 575083787 ARWVXZNHCUDVLG-UHFFFAOYSA-N 148.209 1.462 30 40 ADEB FC(F)[C@@H]1COB(c2ccccc2)O1 627280238 JTVAGYMPUNDWJH-QMMMGPOBSA-N 197.977 1.062 30 40 ADEB OCCN/N=C/c1ccc(Cl)cc1 1755517 FRFHTGYBQFWVIH-KPKJPENVSA-N 198.653 1.256 30 40 ADEB O=C(NO)c1c(F)cccc1F 6235047 WCWZJXDUFYFNAT-UHFFFAOYSA-N 173.118 1.084 30 40 ADEB C/C(=N\O)C(=O)c1ccc(F)cc1 7813312 ALCBUFOZAQEECH-IZZDOVSWSA-N 181.166 1.859 30 40 ADEB COc1cccc(/C=N\O)c1O 13914875 GJDGYWVSQUBDDP-UITAMQMPSA-N 167.164 1.209 30 40 ADEB Cc1ccc([S@@](=O)CC#N)c(C)c1 82788260 GTRPXEZNRVWNPA-CYBMUJFWSA-N 193.271 1.935 30 40 ADEB CC1(C)CCC[C@@H](C#N)C1=O 95619029 LYOMCTAJOYDNIW-ZETCQYMHSA-N 151.209 1.905 30 40 ADEB in-vitro O/N=C/c1ccc2c(c1)OCO2 100021321 VDAJDWUTRXNYMU-RUDMXATFSA-N 165.148 1.223 30 40 ADEB in-vitro CN(C)c1ccc(C#N)c(C(=O)O)c1 169801081 XZSGYHFFYLEFSR-UHFFFAOYSA-N 190.202 1.322 30 40 ADEB COc1cccc(C=NO)c1OC 254438874 GKAIQNACVNFHCU-UHFFFAOYSA-N 181.191 1.512 30 40 ADEB CC(C)CO[C@H](C)[C@@H]1CO1 256055248 ZWMUYICEMDISKH-SFYZADRCSA-N 144.214 1.446 30 40 ADEB C#C[C@H]1CC[C@H](CO)CC1 1535647343 LHNVWCNLKADYSZ-KYZUINATSA-N 138.210 1.418 30 40 ADEB CC[C@H](C)COC[C@H]1CO1 1556617 XPDNYCQECCKURY-YUMQZZPRSA-N 144.214 1.448 30 40 ADEB CCO[P@@](C)(=O)CC#N 3163280 GUZLXOPGBKIZDI-SECBINFHSA-N 147.114 1.454 30 40 ADEB N#CC[C@@H]1COc2ccccc2O1 4837749 PWZFEIJALHLRKF-MRVPVSSYSA-N 175.187 1.740 30 40 ADEB in-vitro COc1ccc(C#N)cc1C(C)=O 24549911 GIBBHDGPEPPGCE-UHFFFAOYSA-N 175.187 1.769 30 40 ADEB COS(=O)(=O)c1ccc(F)cc1 39395099 MBFSZLDWZHRFRI-UHFFFAOYSA-N 190.195 1.161 30 40 ADEB CO/N=C/c1ccccc1N 39410859 PCCFZEKGUORCII-UXBLZVDNSA-N 150.181 1.249 30 40 ADEB C[C@H](O)C/N=C\c1ccccc1 100096091 BTMWXMBVBRUMPM-ANHFWZFOSA-N 163.220 1.486 30 40 ADEB Cn1c(C#N)cc(N)c1OC(C)(C)C 225875166 HFNJBDKCWLGDDJ-UHFFFAOYSA-N 193.250 1.656 30 40 ADEB C=C[C@@H]1OCCC[C@@H]1C(=O)O 238856034 UQUWZDWOUCGBFS-BQBZGAKWSA-N 156.181 1.052 30 40 ADEB C[C@@H]1C[C@@H]2O[C@@H]2CN1CC1CC1 252510027 ZALJATGTLBAIGI-FKTZTGRPSA-N 167.252 1.258 30 40 ADEB N#Cc1ccc2nc(O)cc(O)c2c1 257197948 OIQLLVWRTSSTTL-UHFFFAOYSA-N 186.170 1.518 30 40 ADEB N#Cc1ccc(C2(C(=O)O)CC2)nc1 725326640 JGTJBYSKUOQGKU-UHFFFAOYSA-N 188.186 1.069 30 40 ADEB N#Cc1ccnc(OC[C@H]2CCO2)c1 1889065341 HRBXUMZFFFFPTC-SECBINFHSA-N 190.202 1.121 30 40 ADEB N#Cc1cc(O)c([N+](=O)[O-])cc1C#N 85284 VIIUZDIIFFGWSI-UHFFFAOYSA-N 189.130 1.044 30 40 ADEB C=CC[n+]1cn(C)c2ccccc21 4062843 ISHJUNDLXVFKCF-UHFFFAOYSA-N 173.239 1.652 30 40 ADEB N#CCC(=O)c1ccoc1 19504387 RHKYZLXNMLUVRO-UHFFFAOYSA-N 135.122 1.376 30 40 ADEB in-vitro COC(=O)c1ccc(CS)cc1 34085388 KEXBODNZFOYNET-UHFFFAOYSA-N 182.244 1.903 30 40 ADEB C[C@@H]1CCC(=O)[C@H](C=O)C1 34580527 ITPAXHMRAZLLJP-RQJHMYQMSA-N 140.182 1.191 30 40 ADEB C#CCOc1ccccc1OCC#C 36438304 DHJKMOLQDOVRQP-UHFFFAOYSA-N 186.210 1.711 30 40 ADEB C#C[C@H](O)COCc1ccccc1 95863003 FQFAXTLJIAUASR-NSHDSACASA-N 176.215 1.197 30 40 ADEB C=CCCC[C@@](C)(N)C(=O)O 95949880 AERCCJGORROTKW-MRVPVSSYSA-N 157.213 1.145 30 40 ADEB C=CCNC(=O)N1CCC=C(F)C1 95996658 YGFMOFRZFHCQNL-UHFFFAOYSA-N 184.214 1.441 30 40 ADEB C=CCOC(=O)N1CCCC[C@@H]1C=O 212417713 XBKNPFKKUUOHAH-SECBINFHSA-N 197.234 1.362 30 40 ADEB N#Cc1cc(C#N)c(F)c(C#N)c1 158394 QDJOGIDHYNTWNM-UHFFFAOYSA-N 171.134 1.441 30 40 ADEB C=CCOC(=O)c1cccnc1 2145856 SJUZMXLTUGZSSQ-UHFFFAOYSA-N 163.176 1.424 30 40 ADEB O/N=C/c1cn(-c2ccccc2)nn1 15987485 ACCGKTIQIFVNGB-UXBLZVDNSA-N 188.190 1.075 30 40 ADEB C[C@@H]1C[C@@H](C)n2ncc(C#N)c2N1 20744762 KIAIOTGIWQVOAQ-RNFRBKRXSA-N 176.223 1.520 30 40 ADEB C=CCOCC[C@H]1CCCCN1 42771696 PJHISUIMKMKNJA-SNVBAGLBSA-N 169.268 1.721 30 40 ADEB NC(=O)/N=C/C(=C\O)c1ccccc1 100366871 DLWCWPDAQJGZFG-ODNHVIDUSA-N 190.202 1.735 30 40 ADEB C=C(C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2C1 102210012 OOALTXSJGCZLBF-UTINFBMNSA-N 168.236 1.491 30 40 ADEB in-vitro NCCCCCS 104569318 DXEUCMHRAHWVEF-UHFFFAOYSA-N 119.233 1.045 30 40 ADEB in-vitro C1C[C@H]2C[C@H]1[C@@H]1C[C@@H]3O[C@H]3[C@H]21 255187591 FMWMPEUPRYDXRY-KZZCMQFTSA-N 150.221 1.820 30 40 ADEB C=CCCC(=O)N[C@H]1CSC1(C)C 379356680 OZSIAOISLMSJKG-QMMMGPOBSA-N 199.319 1.963 30 40 ADEB CSCC(C#N)CSC 159513 BYNRDDZNXFVOPD-UHFFFAOYSA-N 161.295 1.852 30 40 ADEB N#CCOc1ccc(N)cc1 3338693 XYLCZDWOYJRTGC-UHFFFAOYSA-N 148.165 1.171 30 40 ADEB CC#C[C@](C)(OC(C)=O)C(C)C 3848405 GDLPSYFHHDBORA-JTQLQIEISA-N 168.236 1.988 30 40 ADEB CC(C)[C@H]1CO1 5240159 REYZXWIIUPKFTI-RXMQYKEDSA-N 86.134 1.041 30 40 ADEB C=CCNC(=O)c1ccoc1C 6254709 KNALOAYBJHWEIL-UHFFFAOYSA-N 165.192 1.504 30 40 ADEB CCOc1ccccc1OCC=O 11584275 BSJSITDCKXHVJY-UHFFFAOYSA-N 180.203 1.663 30 40 ADEB in-vitro Cc1cnn([C@@H](C)CC#N)c1 12394508 UXEKGHXRDHVTHZ-QMMMGPOBSA-N 149.197 1.666 30 40 ADEB CS/C(N)=N/N=C\c1ccccn1 12403061 SWITXCMSZHIOID-WDZFZDKYSA-N 194.263 1.093 30 40 ADEB C=C(C)COC[C@H]1CCCNC1 14631129 XFZJKRHLUGWLEW-JTQLQIEISA-N 169.268 1.579 30 40 ADEB in-vitro Cc1cc(C#CC(=O)O)ccc1F 32007073 GDDWJORLPWEJGD-UHFFFAOYSA-N 178.162 1.570 30 40 ADEB CC(C)(C)OC(=O)NCC1(C=O)CC1 39091268 FBQUIIPSWDMUBM-UHFFFAOYSA-N 199.250 1.490 30 40 ADEB in-vitro C[C@@H](C#N)CNC(=O)OC(C)(C)C 39094396 WSUKSIUVTGLCTO-ZETCQYMHSA-N 184.239 1.671 30 40 ADEB Cc1ccc2[nH]nc(C#N)c2c1 39953627 MTOFOVLVZXTXEW-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB N#Cc1c(-c2cccnc2)cc[nH]c1=O 49811693 YZLNMADYJGEYBI-UHFFFAOYSA-N 197.197 1.309 30 40 ADEB Cc1cccc(COC[C@H]2CO2)c1 95096206 DWPVOSIFRUKNQS-NSHDSACASA-N 178.231 1.910 30 40 ADEB N#Cc1ccccc1C(F)(F)C(=O)O 238676328 ZJVPATRQHSTMRP-UHFFFAOYSA-N 197.140 1.735 30 40 ADEB N#CCS(=O)(=O)c1ccsc1 109341 XRKNJBXMPXMAEP-UHFFFAOYSA-N 187.245 1.045 30 40 ADEB C=CCc1c(C)nc(C)nc1N 343850 GBVOZGJGMLOFCM-UHFFFAOYSA-N 163.224 1.404 30 40 ADEB C[C@@H]1O[C@@H]1c1ccc2c(c1)OCO2 1670831 PRWGVTRVRYDTQS-WKEGUHRASA-N 178.187 1.875 30 40 ADEB N#CC(C#N)[C@H]1C(=O)Nc2ccccc21 2036481 FYALOKFQOXPYLU-SNVBAGLBSA-N 197.197 1.386 30 40 ADEB C#CCNC(=O)/C=C/c1ccccc1 3055648 NZSZIYKBOPOQBC-CMDGGOBGSA-N 185.226 1.449 30 40 ADEB CC/C(=N\O)c1cc(OC)ccc1O 5414723 PWCAMXXMOYQTSX-PKNBQFBNSA-N 195.218 1.989 30 40 ADEB OCCC#Cc1ccc(F)cc1 37470429 ZYPUNNWUDIUBBO-UHFFFAOYSA-N 164.179 1.560 30 40 ADEB CCOC(=O)c1ccc(C#N)[nH]1 45792990 OTHVTCUDJVHQDP-UHFFFAOYSA-N 164.164 1.063 30 40 ADEB CN(C)c1ccnc(C#N)c1 61814878 OMCWCBBAKMLCIV-UHFFFAOYSA-N 147.181 1.019 30 40 ADEB Cc1ccnc(C#N)c1C 72231349 OPNUUWMXUITYNB-UHFFFAOYSA-N 132.166 1.570 30 40 ADEB O=CC(C=O)c1ccccc1[N+](=O)[O-] 100000505 MXGSZJWKJZPIRF-UHFFFAOYSA-N 193.158 1.076 30 40 ADEB C1=C/CC[C@H]2O[C@H]2CC/1 100060123 YWFPXWMSGJXUFS-SRLPBZNGSA-N 124.183 1.884 30 40 ADEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1n1cccn1 100966066 XUMSGFVAFHBHOS-WIZPWLRYSA-N 191.234 1.684 30 40 ADEB C1C[C@@H]2C3C4[C@@H]([C@H]13)[C@H]1O[C@@H]1[C@@H]42 104952431 LVUSYDBNFBHXAG-LSOBRNJDSA-N 148.205 1.286 30 40 ADEB CCn1ncc2c1C[C@@H](C#N)CC2 219467101 GHJGVSDEKMCMEU-QMMMGPOBSA-N 175.235 1.531 30 40 ADEB N#CC(F)(F)Cl 4329284 GUIPZCNIFDPABQ-UHFFFAOYSA-N 111.478 1.342 30 40 ADEB N#C[C@@H]1O[C@@H]1c1ccccn1 13213064 BGFZKRLPYIIBTJ-JGVFFNPUSA-N 146.149 1.045 30 40 ADEB C#Cc1ccc(N)c(C)c1 36533536 WDNCVJZQRADJNX-UHFFFAOYSA-N 131.178 1.559 30 40 ADEB CC1(C=O)CCC1 59144219 NCJXPECBGWEDFS-UHFFFAOYSA-N 98.145 1.376 30 40 ADEB CCC[C@@]1(C)O[C@@]1(C)C(=O)OC 85658061 XUTWPXHQGVHZON-BDAKNGLRSA-N 172.224 1.507 30 40 ADEB C=C(C)C(=O)OC[C@H](C)F 199466230 SNSAVVYRBBASAQ-LURJTMIESA-N 146.161 1.464 30 40 ADEB C[C@@]1(c2ccccc2)O[C@H]1C#N 162231 QCAMDQRKWIVWKA-UWVGGRQHSA-N 159.188 1.824 30 40 ADEB C=C(C)c1nc(C#N)c(N)o1 1650098 NOPYWSARKNNISR-UHFFFAOYSA-N 149.153 1.162 30 40 ADEB O=C(CCC1CCCCC1)NO 3937830 QUWOBGFJSZIJBK-UHFFFAOYSA-N 171.240 1.852 30 40 ADEB in-vitro C#CCN1C[C@H](C)/C(=N/O)C[C@H]1C 13118926 FZDDAQVLCVGNHV-LLSMPOEESA-N 180.251 1.180 30 40 ADEB C[C@@H](O)C#Cc1cc(F)cc(F)c1 26547986 HEUSRNJKASWMJO-SSDOTTSWSA-N 182.169 1.697 30 40 ADEB Cc1occc1C#N 40537992 GSOVLYHQRYDZES-UHFFFAOYSA-N 107.112 1.460 30 40 ADEB in-vitro N#Cc1ccc(NC2CCC2)nc1 52211478 YCWAKPQGAPNYRJ-UHFFFAOYSA-N 173.219 1.918 30 40 ADEB N#Cc1cccc(-c2ncn[nH]2)c1 68582145 OTTGRDYAQXLEFB-UHFFFAOYSA-N 170.175 1.343 30 40 ADEB CC[C@@H](C)n1ccc(C#CC(=O)O)n1 72339529 HZFCOAIAGKJYOW-MRVPVSSYSA-N 192.218 1.290 30 40 ADEB COc1cc(/C=N\O)ccc1O 100299234 RJJVVYVLHWMYAA-UITAMQMPSA-N 167.164 1.209 30 40 ADEB O/N=C1/CCc2ccccc2/C1=N\O 100967626 SEQLOHNTZITNBC-DSOJMZEYSA-N 190.202 1.641 30 40 ADEB CSC(=N)/N=C(\C)N(C)C 115788571 ARYYSSVASUEPGZ-KDQPPDNESA-N 159.258 1.264 30 40 ADEB O/N=C1/[C@H]2C[C@H]3C[C@@H](C2)[C@@H](O)[C@H]1C3 245239752 BXKSYBSFYXAENA-WRWRDLTHSA-N 181.235 1.244 30 40 ADEB C=C[C@@]12COC(=O)C[C@@H]1CCC(=O)C2 1570520 OVBVDCISRFZNKZ-GZMMTYOYSA-N 194.230 1.475 30 40 ADEB Cc1cc(C)nc(NCCS)n1 4973905 JTHWEPBZOUPPCF-UHFFFAOYSA-N 183.280 1.435 30 40 ADEB C=CCn1c(=O)cc[nH]c1=S 5426747 ZIIVZWHGRBKRJZ-UHFFFAOYSA-N 168.221 1.092 30 40 ADEB C[C@@](O)(C#C[C@](C)(O)C1CC1)C1CC1 12403036 SITNYJAYXKCBFH-TXEJJXNPSA-N 194.274 1.312 30 40 ADEB COC(=O)C1(C#N)CCCCC1 16698747 PVFHKRCUWUPRFA-UHFFFAOYSA-N 167.208 1.633 30 40 ADEB in-vitro C=C[C@H](C#N)O[C@@H](C)OCC 34111959 DKWKABSGUBNNFI-JGVFFNPUSA-N 155.197 1.464 30 40 ADEB N#Cc1cccc2c1CC[C@@H]2O 34307960 MEFZMTYUOQFQHF-JTQLQIEISA-N 159.188 1.538 30 40 ADEB CC(C)(C)CNC(=O)CC#N 40494859 NJAKRTKEWLKOSC-UHFFFAOYSA-N 154.213 1.062 30 40 ADEB C/C(=N\NC(N)=S)C(C)(C)C 59498157 YZVLMQYMKJZZSZ-WEVVVXLNSA-N 173.285 1.242 30 40 ADEB C[C@H](CC=O)C(F)(F)F 72265721 XPSIVWGPYKWZDL-SCSAIBSYSA-N 140.104 1.774 30 40 ADEB CC1(C)C(=O)[C@@H]2CC[C@]1(C=O)C2 103708468 VFMWWKOLXKUBOJ-GMSGAONNSA-N 166.220 1.581 30 40 ADEB COC(=O)[C@@H](C#N)CC1CC(C)C1 252500938 TZXHWNVSWCYWEZ-AMDVSUOASA-N 181.235 1.735 30 40 ADEB O=C1OCCN1/N=C/c1ccco1 1668242 JZSCDNDWOSCSJX-RMKNXTFCSA-N 180.163 1.066 30 40 ADEB C[C@H](CCO)CC[C@H]1OC1(C)C 1725783 KCNJNSNPPWXJGM-DTWKUNHWSA-N 172.268 1.963 30 40 ADEB C[C@@H]1C[C@H]1C#N 1766056 MWIZMXFPLVYCEB-UHNVWZDZSA-N 81.118 1.166 30 40 ADEB C=CC[N+]1(C)C[C@H](C)/C(=N\O)C[C@@H]1C 5340710 ZUWREXCVCPYHJP-GJLKIQHHSA-O 197.302 1.878 30 40 ADEB C=CCOCC1CCNCC1 14631386 JWJYUFXQGCFSJG-UHFFFAOYSA-N 155.241 1.189 30 40 ADEB C#CCCNC(=O)/C=C/c1ccccc1 70247121 YUIQVKCDEDAXDO-MDZDMXLPSA-N 199.253 1.839 30 40 ADEB Cc1cc(C#CCO)ccc1Cl 95631661 DOTHYUQRRSMRKW-UHFFFAOYSA-N 180.634 1.992 30 40 ADEB O=C(/C=N\O)Nc1ccccc1 100057770 UFNDNNCDEFJCHU-TWGQIWQCSA-N 164.164 1.085 30 40 ADEB C=CC[C@H]1CCCOC1=O 114128857 AKIMEVGXWODVKK-ZETCQYMHSA-N 140.182 1.516 30 40 ADEB CCCCO[C@@H](C)[C@@H]1CO1 147899581 LPTIZMCQZJIUDA-YUMQZZPRSA-N 144.214 1.590 30 40 ADEB COc1ccc(O[C@@H](C)[C@H]2CO2)cc1 197192453 QCHOXYJUYGIHGA-GZMMTYOYSA-N 194.230 1.861 30 40 ADEB N#Cc1cn(-c2ccccc2N)cn1 217747226 TXHWGPVCHUXIKD-UHFFFAOYSA-N 184.202 1.326 30 40 ADEB COC(=O)[C@@H]1CC2=CC(=O)CC[C@H]2C1 217914265 TTWSQOWCOCRNTP-CBAPKCEASA-N 194.230 1.475 30 40 ADEB C=CCOC(=O)[C@H]1CCC=CO1 1675064 DEQLACPQYHZVQQ-MRVPVSSYSA-N 168.192 1.408 30 40 ADEB N#CCCN1CCSC1=S 5048876 YZJGVNLTMUWLIG-UHFFFAOYSA-N 172.278 1.234 30 40 ADEB O=C(O)C[C@H]1C[C@@H]1CS 22000519 QDWLLOOCVICSGN-RFZPGFLSSA-N 146.211 1.027 30 40 ADEB C[C@H](C#N)Oc1cc(F)ccc1N 43513228 FTXDAUIVIDZGDR-ZCFIWIBFSA-N 180.182 1.699 30 40 ADEB in-vitro C#CCCNC(=O)NC(C)(C)C 69791992 BCHACSTUSWXGIT-UHFFFAOYSA-N 168.240 1.107 30 40 ADEB N#Cc1n[nH]nc1-c1cccc(F)c1 75619189 QJYLKBVKOQECJB-UHFFFAOYSA-N 188.165 1.482 30 40 ADEB C[S@@](=O)Cc1ccc(C#N)cc1 82789439 UEGGGMSZDXLERB-LBPRGKRZSA-N 179.244 1.437 30 40 ADEB C#C[C@@H](N)c1cccc(O)c1 85399464 CWYNKNHDGHWWOX-SECBINFHSA-N 147.177 1.025 30 40 ADEB Cc1ccc(/C(=N/O)C(C)(C)NO)o1 100680581 VWRRFEJYAQJLNM-NTMALXAHSA-N 198.222 1.524 30 40 ADEB CO/N=C1\C[C@H]2CC[C@H]1[C@@H]2C(=O)O 217899065 BCVZNUBKLMBCHT-NKVMRJAQSA-N 183.207 1.120 30 40 ADEB CC(C)SC[C@H]1CO1 1681457 WEENYLWSSNPDDU-ZCFIWIBFSA-N 132.228 1.527 30 40 ADEB N#CCCC(=O)c1cccnc1 1731969 RKXWIKVGGKZDJY-UHFFFAOYSA-N 160.176 1.568 30 40 ADEB in-vitro C=CCC(C)(C)OC(C)=O 2522783 BCKWPGYCZKJVLH-UHFFFAOYSA-N 142.198 1.904 30 40 ADEB C#C[C@@]1(O)C[C@H](C)N[C@H]2CCCC[C@H]21 4111131 CGXPLMNBJQMOOL-WHOHXGKFSA-N 193.290 1.291 30 40 ADEB COc1ccc(C/C(N)=N/O)cc1F 4203990 NEXPUVWYDGCIST-UHFFFAOYSA-N 198.197 1.123 30 40 ADEB O/N=C1/CCCCC/C1=N/O 18088322 LJIRXNPXTVQOEU-VRHVFUOLSA-N 156.185 1.611 30 40 ADEB N#Cc1cccc([C@@H](N)C2CC2)c1 39952101 AHRAEHOXXQRTRW-NSHDSACASA-N 172.231 1.968 30 40 ADEB C[C@]1(C2CC2)CO1 55027069 IRIFIHXZWKAADH-ZCFIWIBFSA-N 98.145 1.185 30 40 ADEB C[C@@](N)(C#N)c1cccs1 58517624 YNBYLDOFAQEULY-SSDOTTSWSA-N 152.222 1.446 30 40 ADEB C#Cc1cccc(F)c1F 58626248 JZDQMLSAGGNYAW-UHFFFAOYSA-N 138.116 1.946 30 40 ADEB c1ccc2c(c1)C[C@H]([C@@H]1CO1)O2 59388370 GACITKPNZOMBAP-ZJUUUORDSA-N 162.188 1.389 30 40 ADEB O=C1C=C(O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12 100714793 FJTCWKUCNYGDQY-KXOWCNOMSA-N 162.188 1.449 30 40 ADEB C[C@@]12C=CC(=O)[C@@H](O)[C@@H]1CC=CC2 104327694 WNAMTQQRMGKEEE-INTQDDNPSA-N 178.231 1.459 30 40 ADEB COC1CCC(C[C@@H](N)C=O)CC1 228909824 NAVRMBMVEURBBK-HWOCKDDLSA-N 185.267 1.108 30 40 ADEB COc1cccc(OC)c1/C=N/O 2583738 PFOQWBDLQYJOHM-UXBLZVDNSA-N 181.191 1.512 30 40 ADEB in-vitro N#Cc1ccc(C[n+]2ccccc2)o1 3202319 WWAOBBYZDLUKKY-UHFFFAOYSA-N 185.206 1.487 30 40 ADEB C=CCc1ccc(O)cc1O 14680037 VXUCMXVCGIAHHR-UHFFFAOYSA-N 150.177 1.826 30 40 ADEB biogenic C/C(=N\OCc1ccccc1)C(N)=O 16922867 USTODXXHEFIDFN-XYOKQWHBSA-N 192.218 1.064 30 40 ADEB CSc1ncc(Cl)c(C#N)n1 26441031 DIWKKQJJARKKOA-UHFFFAOYSA-N 185.639 1.724 30 40 ADEB C#CCn1c(=N)sc2ccccc21 28526014 PQPZPXLJTWLWNA-UHFFFAOYSA-N 188.255 1.815 30 40 ADEB C#CC(=O)CCc1ccccc1 34408147 JIWISSMZWUSRFY-UHFFFAOYSA-N 158.200 1.822 30 40 ADEB in-vitro N/N=C1/CCCc2ccccc21 35385706 XUIWRUSAFDIJBA-BENRWUELSA-N 160.220 1.686 30 40 ADEB N#CCC(=O)c1ccccc1C#N 44563798 NIHZMKXVLNKCOY-UHFFFAOYSA-N 170.171 1.655 30 40 ADEB N#Cc1ccc(OCC(N)=S)cc1 75881165 WLDGXIUSTZKRRF-UHFFFAOYSA-N 192.243 1.223 30 40 ADEB CCO[C@H](C#N)C(C)C 85090509 AKUZONKAWGDQFX-SSDOTTSWSA-N 127.187 1.571 30 40 ADEB C#Cc1ccc(CC(=O)OCC)cc1 196733234 ZSERCQUZHQLSNM-UHFFFAOYSA-N 188.226 1.774 30 40 ADEB C#CC(C)(C)C(=O)OC(C)(C)C 238116119 HFULBMYTNHDUKN-UHFFFAOYSA-N 168.236 1.988 30 40 ADEB N#CC(F)(F)c1nc2cnccc2[nH]1 242473324 FGLRCWKMEUFOTO-UHFFFAOYSA-N 194.144 1.573 30 40 ADEB N#Cc1ccc2c(O)cc(O)nc2c1 257197797 JMDRXQINUAXXOR-UHFFFAOYSA-N 186.170 1.518 30 40 ADEB O=C[C@@H]1CCO[C@H](C(F)(F)F)C1 306286963 XZGSERIWXMUUKF-RITPCOANSA-N 182.141 1.543 30 40 ADEB CC[C@]1(C)C(=O)C=C([C@@H](C)O)C[C@@H]1O 2332242350 IGJXVJXKVYVYLW-PPKCKEKNSA-N 198.262 1.044 30 40 ADEB CC#C[C@@](C)(O)CCC 5227514 ZGPJPUGCDODKKH-QMMMGPOBSA-N 126.199 1.561 30 40 ADEB C[C@@](N)(C#N)c1ccccc1 13356634 ZXIXBPGNGUZOBB-SECBINFHSA-N 146.193 1.384 30 40 ADEB C=CC[C@@H](C)C(=N)N 26898060 GOPKZZVILHEFLY-RXMQYKEDSA-N 112.176 1.135 30 40 ADEB C=C[C@H](CO)NC(=O)OC(C)(C)C 34078090 HYVYNSIWYIWTCK-SSDOTTSWSA-N 187.239 1.058 30 40 ADEB CC(=O)Nc1ccc(C#N)cc1F 75568194 RJQKBNJSMFICEY-UHFFFAOYSA-N 178.166 1.656 30 40 ADEB N#CCc1cccc(CN)c1 82631701 BUUNDASAMBILEB-UHFFFAOYSA-N 146.193 1.211 30 40 ADEB COc1cccc([C@@H](C#N)OC)c1 85090773 UQJPQYTZCLYJML-SNVBAGLBSA-N 177.203 1.906 30 40 ADEB CN1[C@H]2CC[C@@H]1CC(OC[C@@H]1CO1)C2 95095886 FCNOKGVSFUNMSU-KJLIAQIISA-N 197.278 1.027 30 40 ADEB C=CCOC[C@H](C)F 203224351 JXWNZBBMSVHLMD-LURJTMIESA-N 118.151 1.547 30 40 ADEB CN1O[C@H](C#N)CC12CCC2 217724797 QLOTUDWYNNXGKJ-ZETCQYMHSA-N 152.197 1.068 30 40 ADEB N#CCC(=O)c1ccc2nccnc2c1 1857793967 FSWMHSKMXVHGNN-UHFFFAOYSA-N 197.197 1.726 30 40 ADEB O=C(NCCS)Nc1ccccc1 4773014 RSEFSKNSNSSDKV-UHFFFAOYSA-N 196.275 1.738 30 40 ADEB COc1ccc([N+](=O)[O-])cc1CC#N 36722203 ICFOJUUJPXGJNE-UHFFFAOYSA-N 192.174 1.669 30 40 ADEB C[C@H](C#N)C1CC1 37245445 XIXPBVLOLRFPNE-RXMQYKEDSA-N 95.145 1.556 30 40 ADEB Cc1ccc(F)cc1C#CCCO 37470433 ABYVURNOYCFHIX-UHFFFAOYSA-N 178.206 1.868 30 40 ADEB C/N=C(\NC)NCc1ccc(C)cc1 58171421 JVGYAPCZDZSXTA-UHFFFAOYSA-N 191.278 1.290 30 40 ADEB CC(C)(C=O)c1ccccn1 84328121 WWQGSIYNKDYZKM-UHFFFAOYSA-N 149.193 1.558 30 40 ADEB CC(C)(C)C#CC/C=C/N 104525853 CNOYSOLCLRCUKT-SOFGYWHQSA-N 137.226 1.898 30 40 ADEB CCOC1CC(C=O)C1 233709218 UDNLSSZVXUVLEV-UHFFFAOYSA-N 128.171 1.000 30 40 ADEB in-vitro N#CCc1cc(F)ccc1C(=O)O 1595339 FHSUGZBCDQIXAQ-UHFFFAOYSA-N 179.150 1.590 30 40 ADEB C=CCOc1ccc(OCC=C)nn1 1644959 MVDVLXWIYFGAPU-UHFFFAOYSA-N 192.218 1.606 30 40 ADEB COc1ccccc1COC[C@H]1CO1 3389569 FADQCEBBTITJBI-JTQLQIEISA-N 194.230 1.611 30 40 ADEB in-vitro Cc1ccc2nc(CC#N)[nH]c(=O)c2c1 5446367 RJRFDNHOFBSCHO-UHFFFAOYSA-N 199.213 1.298 30 40 ADEB C=CCNCc1ccc2c(c1)OCO2 6855913 KGTNPFNMIQPMKS-UHFFFAOYSA-N 191.230 1.691 30 40 ADEB N#C[C@H]1CCc2ccccc2C1=O 26896008 RQVUBJGZZXTVNS-SECBINFHSA-N 171.199 1.955 30 40 ADEB CN(C[C@H]1CO1)C(=O)OC(C)(C)C 34628288 AVKOEXHSNVCYRF-ZETCQYMHSA-N 187.239 1.252 30 40 ADEB in-vitro CCC1(C=O)CCC1 66354347 FTHUFBUZFDIYSA-UHFFFAOYSA-N 112.172 1.766 30 40 ADEB COc1cccc([C@H]2C[C@H]2C=O)c1 75422249 UVFUODFJJIRUOY-GXSJLCMTSA-N 176.215 1.998 30 40 ADEB C[C@H]1C[C@]1(C)C=O 78019148 OHFSZUCYHXAZPX-NTSWFWBYSA-N 98.145 1.231 30 40 ADEB OCC#Cc1cc(F)c(F)c(F)c1 95632723 BGGHYHACOHNATA-UHFFFAOYSA-N 186.132 1.448 30 40 ADEB CC(C)CN1CCC[C@H]1[C@@H]1CO1 217532817 HJUGVRVPDFEVEF-UWVGGRQHSA-N 169.268 1.506 30 40 ADEB Cc1ccc([N+](=O)[O-])cc1C=NO 255004086 NADSJAKWDBCXED-UHFFFAOYSA-N 180.163 1.711 30 40 ADEB ON=CC(Cl)(Cl)Cl 263593923 BVHZGCQCZRDLJR-UHFFFAOYSA-N 162.403 1.817 30 40 ADEB C=C(COc1ccccc1)C(=O)O 39188663 ZAGGZBMIXMCTKA-UHFFFAOYSA-N 178.187 1.706 30 40 ADEB CC1=C(N)C(=O)c2ccccc2C1=O 45288582 MRYHMFJDZYADEB-UHFFFAOYSA-N 187.198 1.298 30 40 ADEB C[C@H](C#N)c1ncccc1N 62720120 PMHILHXVTQRWAK-ZCFIWIBFSA-N 147.181 1.291 30 40 ADEB N#Cc1nc(-c2ccccn2)[nH]c1C#N 72284500 XSXUDMLQOPCLAW-UHFFFAOYSA-N 195.185 1.215 30 40 ADEB COC(=O)[C@@H](C)[C@@H](C)S 86294495 FVYZIVHUXNAJAL-CRCLSJGQSA-N 148.227 1.114 30 40 ADEB N#Cc1nc(Cl)ccc1F 95762351 BUTQNABZNJWPLR-UHFFFAOYSA-N 156.547 1.746 30 40 ADEB CC(=N/O)/C(=N\O)c1ccccc1 104037507 OHOFOAMRUFMQPH-PWMCPNNSSA-N 178.191 1.715 30 40 ADEB C=C(C)Cn1nc2ccccn2c1=O 135945980 CODHMALMRZVOOY-UHFFFAOYSA-N 189.218 1.072 30 40 ADEB N#C[C@H]1CCc2ccccc2O1 147100112 PSODBWOLLYALSQ-SECBINFHSA-N 159.188 1.904 30 40 ADEB Cn1ncc2c1CC[C@@H](C#N)C2 219349875 KAZYKOFRRSJIGQ-SSDOTTSWSA-N 161.208 1.049 30 40 ADEB C=CCNc1ccc(N)cc1C(=O)O 225323324 YBHPXIFWPYHXPE-UHFFFAOYSA-N 192.218 1.565 30 40 ADEB COc1cccc(OC)c1C=NO 382601669 PFOQWBDLQYJOHM-UHFFFAOYSA-N 181.191 1.512 30 40 ADEB C[n+]1ccn(-c2ccccc2C#N)c1 1402353 NOEHSHZPYPFQFV-UHFFFAOYSA-N 184.222 1.173 30 40 ADEB C=CC[C@@H](O)CC 1766031 UOGFCIYBLKSQHL-LURJTMIESA-N 100.161 1.333 30 40 ADEB in-vitro CCCCCCCOC(=O)[C@@H](C)O 3130631 PZSYRGVIJCBHDE-SECBINFHSA-N 188.267 1.881 30 40 ADEB N/C(=N\O)c1cc(F)c(F)c(F)c1 6224168 XISYIMDGWUAPEU-UHFFFAOYSA-N 190.124 1.198 30 40 ADEB in-vitro COc1cccc(NC(=O)CS)c1 6458118 XIXDWQVJGIRAGV-UHFFFAOYSA-N 197.259 1.564 30 40 ADEB C=C(C)Cc1c(C)[nH]c(=S)[nH]c1=O 18117438 IKZDMFHLBOUPFW-UHFFFAOYSA-N 196.275 1.860 30 40 ADEB N#CCCN1CCCCCC1=O 19479436 BATPRUOCWWXKAF-UHFFFAOYSA-N 166.224 1.303 30 40 ADEB CCOP(=O)(OCC)[C@@H]1CO1 34622113 UUCSJRADVBQCCV-ZCFIWIBFSA-N 180.140 1.609 30 40 ADEB C#CCNCc1ccoc1C 85396696 QTUCCQPHSVPFHM-UHFFFAOYSA-N 149.193 1.311 30 40 ADEB C/C(=N\O)c1c(C)c[nH]c1C 100670462 PNTRWIFOMIPRHB-JXMROGBWSA-N 152.197 1.830 30 40 ADEB N#Cc1ccc(C(F)F)cn1 107267582 JSTITLJMBYUEOW-UHFFFAOYSA-N 154.119 1.891 30 40 ADEB in-vitro C#Cc1nc(C)c(C)s1 885226312 WEPSKGPNYYRUAH-UHFFFAOYSA-N 137.207 1.741 30 40 ADEB CC1(C2CC2)C(C#N)(C#N)C1(C#N)C#N 1643767 ABMKIAACQGXLOD-UHFFFAOYSA-N 196.213 1.483 30 40 ADEB CC(C)=N[C@H](C(=O)O)C(C)(C)S 3954195 RPUPNTJMAMYZOB-ZCFIWIBFSA-N 189.280 1.629 30 40 ADEB in-vitro N#Cc1ccc(C#N)s1 6093654 MYINLNBRJVGINA-UHFFFAOYSA-N 134.163 1.491 30 40 ADEB Cc1cccc(C)c1C/C(N)=N/O 6816038 RBQUTAFQWGCCON-UHFFFAOYSA-N 178.235 1.592 30 40 ADEB N#CC(F)(F)Br 8698276 PWSYCGWXKUPFKT-UHFFFAOYSA-N 155.929 1.498 30 40 ADEB C=CCn1cccc1C#N 34100586 ZNGDUQFFOPRZEL-UHFFFAOYSA-N 132.166 1.546 30 40 ADEB Cc1cnn(-c2ccc(C#N)cn2)c1 37677254 GCKFAYZYZHUGHG-UHFFFAOYSA-N 184.202 1.447 30 40 ADEB C=CC(=O)c1cccnc1 39051577 ROOIMVISSYISIP-UHFFFAOYSA-N 133.150 1.450 30 40 ADEB Cc1cccc2[nH]c(CC#N)nc12 39369384 XSQOQQAZUCYJKU-UHFFFAOYSA-N 171.203 1.937 30 40 ADEB in-vitro C=C(C)CN(CC)CC(=O)N1CCC1 65564800 ZPGMGGHYVHJUFE-UHFFFAOYSA-N 196.294 1.117 30 40 ADEB CC[C@H]1C[C@H](C#N)CCO1 69857760 WILBEQKCGGXSMW-SFYZADRCSA-N 139.198 1.715 30 40 ADEB Cc1ccnc2[nH]cc(C#N)c12 95919818 ZZAPKSCSPGXQTQ-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB O/N=C1/CCC/C(=N\O)C1 104219383 LXJJNDRVGGYEFQ-CGXWXWIYSA-N 142.158 1.221 30 40 ADEB C[C@@]12CC[C@@H]3C[C@]1(C#N)N(N)C[C@]32C 245204274 KOBZMOTXVJXKAM-CHWFTXMASA-N 191.278 1.264 30 40 ADEB O=C1C=C[C@H]2CC[C@@H]1C2 1636230 PLUPRDSFMNHWTH-RNFRBKRXSA-N 122.167 1.542 30 40 ADEB N#CCNc1ccc(N)cc1 1848391 CGYDQFSPFFSVOD-UHFFFAOYSA-N 147.181 1.204 30 40 ADEB N#Cc1ccc(NN=O)cc1 6535244 AJUOUDXIRKAZJY-UHFFFAOYSA-N 147.137 1.652 30 40 ADEB C=CCC[C@](N)(C(=O)O)C(F)(F)F 16158518 MLXADZMZFZNQRT-LURJTMIESA-N 197.156 1.297 30 40 ADEB Cc1ccoc1C(=O)CC#N 19426489 BQEIMNXPXKBZCW-UHFFFAOYSA-N 149.149 1.684 30 40 ADEB in-vitro Cc1cc(C)c(N)c(C#N)n1 26438387 XOAHUHUNDOTIDM-UHFFFAOYSA-N 147.181 1.152 30 40 ADEB C=C1CCC(=O)CC1 32135239 SDJWUMGNEHCWOH-UHFFFAOYSA-N 110.156 1.686 30 40 ADEB C#CC[C@@H](O)C(C)(C)C 36447762 LXTKFMYMEUWRJA-SSDOTTSWSA-N 126.199 1.417 30 40 ADEB in-vitro N#CC#Cc1ccc(F)cc1 36447867 JQGQZJGQARLUAK-UHFFFAOYSA-N 145.136 1.701 30 40 ADEB CCCC/C=N/c1n[nH]c(N)n1 59498539 PFXOHSWPWIPINL-WEVVVXLNSA-N 167.216 1.279 30 40 ADEB C#CCCNC(=O)CC(C)(C)C 69791947 UEHQVAPGHRHQFX-UHFFFAOYSA-N 167.252 1.562 30 40 ADEB NC(=S)N/N=C/[C@H]1C[C@@H]2C=C[C@@H]1C2 100943612 ABOILEKHMIPKMN-SYPDJDAVSA-N 195.291 1.018 30 40 ADEB CC(=O)/N=C/c1ccccc1O 104041459 VBPVHPHDUYLNHQ-UXBLZVDNSA-N 163.176 1.358 30 40 ADEB C#Cc1cccc(C2OCCO2)c1 139580893 PJQOKBVNXBFHQW-UHFFFAOYSA-N 174.199 1.713 30 40 ADEB N#CCC(=O)C12CC(C1)C2 306839948 ZGBJIYJDHJBHQQ-UHFFFAOYSA-N 135.166 1.269 30 40 ADEB C=C1C[C@@]2(C)C(=O)CCC[C@@H]2OC1=O 1557795 HAVDEHFZNSVDIR-ONGXEEELSA-N 194.230 1.617 30 40 ADEB CN/C(S)=N/N=C\c1ccco1 4483071 HYXWOVSEEKCMOC-UITAMQMPSA-N 183.236 1.119 30 40 ADEB Cc1c(Cl)cccc1/C(N)=N\O 6796236 ABLWHMRJZBJUJO-UHFFFAOYSA-N 184.626 1.743 30 40 ADEB N#Cc1ccc(N2CCCC2)c(N)c1 22124362 FZPFYQRDXNAPOD-UHFFFAOYSA-N 187.246 1.741 30 40 ADEB O=C1C=C(NC[C@@H]2CCCO2)CCC1 22127117 KQLBSGWXXUSTKU-NSHDSACASA-N 195.262 1.392 30 40 ADEB CC(C)N[C@H](C#N)C(C)C 31769162 UXLIUPIASIDEEY-MRVPVSSYSA-N 140.230 1.533 30 40 ADEB CC1=CCN(C)[C@H](C#N)C1 31960354 YOBFWTYKQOQKQS-QMMMGPOBSA-N 136.198 1.160 30 40 ADEB C#CCCNC(=O)c1csc(C)n1 70640765 PJWKUZLOCKWWAG-UHFFFAOYSA-N 194.259 1.205 30 40 ADEB CC1=CC(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100594972 VVJNELUVYOGFDK-UUTMEEIUSA-N 188.226 1.523 30 40 ADEB in-vitro O=CCC(=O)c1ccc([N+](=O)[O-])cc1 101838002 RWPYTAFTBKEGMP-UHFFFAOYSA-N 193.158 1.367 30 40 ADEB C=CC[Si](C)C 195815304 ZBMGMUODZNQAQI-UHFFFAOYSA-N 99.229 1.927 30 40 ADEB Cc1c(C#C[Si](C)(C)C)cnn1C 200009654 DYOXRTXIJRWXKN-UHFFFAOYSA-N 192.338 1.957 30 40 ADEB CC(C)N1CC[C@H]([C@@H]2CO2)C1 217533317 WGCBTXWXXZKRSN-IUCAKERBSA-N 155.241 1.116 30 40 ADEB N#C[C@H]1CC(c2cccs2)=NO1 217835656 SZYQFNJLKAMMKL-ZCFIWIBFSA-N 178.216 1.765 30 40 ADEB CCCOc1ccc(CO)cc1C#N 575424399 ZTUAQZCDRIHCIN-UHFFFAOYSA-N 191.230 1.839 30 40 ADEB C=CCOC(=O)c1ccccc1C=O 1689233 BLENJWZBWUNXDO-UHFFFAOYSA-N 190.198 1.842 30 40 ADEB OCC#CC1CCCCC1 1765493 FDBDQHOXWIOIHI-UHFFFAOYSA-N 138.210 1.562 30 40 ADEB in-vitro C=CCSc1ncn[nH]1 5517733 LUBFSLIXLFBXNB-UHFFFAOYSA-N 141.199 1.083 30 40 ADEB CCCCc1noc(N)c1C#N 39113220 CKOYMSLRTWDFAJ-UHFFFAOYSA-N 165.196 1.471 30 40 ADEB CCOC(=O)[C@@H](C=O)C(C)C 75543565 XHTRNTBSWKGZOE-ZETCQYMHSA-N 158.197 1.021 30 40 ADEB N#Cc1ccnc2ncccc12 117733393 MUWGVXPRUBOCLM-UHFFFAOYSA-N 155.160 1.501 30 40 ADEB CCCC/C(C)=N/NC(N)=S 5883106 XXTYEHAVDCMHGU-RMKNXTFCSA-N 173.285 1.386 30 40 ADEB CC1(C)CC(=O)C(/C=N/N)=C(O)C1 5902817 GLXFNDVFDGWDMT-VZUCSPMQSA-N 182.223 1.132 30 40 ADEB CSc1[nH]c(N)nc(=S)c1C#N 5919122 HSXOIMUHFJUXIW-UHFFFAOYSA-N 198.276 1.315 30 40 ADEB COC(=O)/C(O)=C/C(=O)c1ccco1 18161792 ZUXWAJGYRUSISS-ALCCZGGFSA-N 196.158 1.077 30 40 ADEB C[C@@H]1CCCCN1C[C@@H]1CO1 22172856 RHTYNAZCTYYECS-RKDXNWHRSA-N 155.241 1.260 30 40 ADEB CC1(C)SCC[C@@H]1C=O 33369659 MTBZAAPXOYEIAE-ZCFIWIBFSA-N 144.239 1.717 30 40 ADEB COc1cc(CC#N)cc2c1OCO2 34186838 GOCSYTLFCIVBIF-UHFFFAOYSA-N 191.186 1.490 30 40 ADEB CC#CC(=O)CCCC 38281957 RNBOGXBQIHAAMH-UHFFFAOYSA-N 124.183 1.769 30 40 ADEB C#C[C@@H](N)c1ccccc1C 38972936 QWFAPDAECGIQHZ-SNVBAGLBSA-N 145.205 1.628 30 40 ADEB N#Cc1cc(C=O)cs1 39200410 SCBOWDZUPXXCOQ-UHFFFAOYSA-N 137.163 1.432 30 40 ADEB C=CC[C@H](N)CC(F)(F)F 42413222 QNIIKOSUBBANRS-YFKPBYRVSA-N 153.147 1.842 30 40 ADEB C=CCn1cc([N+](=O)[O-])nc1C 84146 NSPRVKRGZZVZLX-UHFFFAOYSA-N 167.168 1.286 30 40 ADEB COc1cccc(C(=O)CS)c1 316191 DNLSSNKWTDWLJY-UHFFFAOYSA-N 182.244 1.808 30 40 ADEB C=CC/C=C/C(C)(C)O 5379364 IFLXENRRVJYZAY-VOTSOKGWSA-N 126.199 1.890 30 40 ADEB CCOC(=O)/C(O)=C1/CCCC1=O 19899423 VADQBTGXCYERPO-SOFGYWHQSA-N 184.191 1.115 30 40 ADEB N#C[C@H](c1ccco1)N1CCOCC1 19902632 SGKWTAZWCXAPIQ-SECBINFHSA-N 192.218 1.176 30 40 ADEB N#CC1(N2CCCCC2)CCOCC1 34450434 DXHNUZFXFILEDU-UHFFFAOYSA-N 194.278 1.545 30 40 ADEB COc1cccc(C#N)c1C 38233962 JPKBIODDVOUHAD-UHFFFAOYSA-N 147.177 1.875 30 40 ADEB Cc1[nH]c2ncccc2c1C#N 95830899 ILNGQRMTTKZUDY-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB CO/N=C1\C[C@H]2CC[C@@]1(C(=O)O)C2 217765065 LZOHEIJOHJIBDT-WPQBTSLYSA-N 183.207 1.264 30 40 ADEB Cc1cc(/C=N/O)cc(C)c1O 2529984 JLTKKUAUWZPQSQ-BJMVGYQFSA-N 165.192 1.817 30 40 ADEB O=C[C@H]1CCc2ccccc21 24321281 CMKDJMDGRSJZIS-SECBINFHSA-N 146.189 1.915 30 40 ADEB N#CCc1cccc(CC#N)n1 32167429 ZSLMXJLUZXSZAF-UHFFFAOYSA-N 157.176 1.214 30 40 ADEB N#C[C@H]1CC2(CCCCC2)CN1 39424907 ZQKGZAACKDXKDZ-SECBINFHSA-N 164.252 1.822 30 40 ADEB C[C@H](O)[C@@H](C)/N=C/c1ccccc1 82169994 PUOVPJPGCIKJID-UBMYWWEXSA-N 177.247 1.875 30 40 ADEB O/N=C/c1cccc(F)c1F 82523176 SZJWOEBXPAJXAT-ONNFQVAWSA-N 157.119 1.773 30 40 ADEB C#CCOC(=O)c1ccc(C)cc1 1670467 BSIHKPKFKFMVPH-UHFFFAOYSA-N 174.199 1.785 30 40 ADEB CC[C@H](S)CS 5298876 LFTMJBWNOFFSRW-BYPYZUCNSA-N 122.258 1.625 30 40 ADEB endogenous,in-man COCCOc1ccc(CC#N)cc1 19427113 PIZHWJKZUWJXAS-UHFFFAOYSA-N 191.230 1.778 30 40 ADEB in-vitro CC(C)N[C@@H](C#N)C(C)C 31769161 UXLIUPIASIDEEY-QMMMGPOBSA-N 140.230 1.533 30 40 ADEB C=C1CCC(CO)CC1 2040075 VEDQBZWFMDUFHU-UHFFFAOYSA-N 126.199 1.725 30 40 ADEB COc1ccc(F)c(F)c1C#N 2528401 AOINHYTZCDVZGW-UHFFFAOYSA-N 169.130 1.845 30 40 ADEB C=C1C(=O)O[C@H]2CCCC[C@H]3O[C@@H]3[C@@H]12 5437172 LWGBAWDTNWXWGZ-JXUBOQSCSA-N 194.230 1.426 30 40 ADEB CCOC(OCC)/C(C)=N/N(C)C 5574071 FDASLEWYESJOGS-CSKARUKUSA-N 188.271 1.323 30 40 ADEB C=CCS[C@H]1CCS(=O)(=O)C1 5613150 RIPUIQHLEBVXBW-ZETCQYMHSA-N 192.305 1.093 30 40 ADEB C[N+](C)(C)/N=C1/C[C@H]2CC[C@@H]1C2 17420490 HYAHWGQEAMBBNM-KECLLJLKSA-N 167.276 1.869 30 40 ADEB CCNc1ccc([N+](=O)[O-])cc1C#N 20012072 RTVLIIJOTZRFTI-UHFFFAOYSA-N 191.190 1.898 30 40 ADEB CC(C)CCNCCC#N 20199470 BHLQPHRYYFPHQJ-UHFFFAOYSA-N 140.230 1.536 30 40 ADEB in-vitro C=C1CCOc2cccnc21 20976571 PKEROXFSBJBJPS-UHFFFAOYSA-N 147.177 1.877 30 40 ADEB COC(=O)[C@@H](C#N)c1ccccc1 34540531 VVAHBRVAXFGEPI-VIFPVBQESA-N 175.187 1.467 30 40 ADEB in-vitro C[C@H]1CCCN(C(C)(C)C=O)C1 36138771 HPZZRULOVHYQLV-VIFPVBQESA-N 169.268 1.696 30 40 ADEB COc1ccc(F)cc1[C@H]1CO1 41168156 ULRNCTGIUAGBCD-SECBINFHSA-N 168.167 1.906 30 40 ADEB in-vitro C=CCNC(=O)CN(C)[C@H](C)C1CC1 65564439 CGAJITLVJNVZAX-SECBINFHSA-N 196.294 1.019 30 40 ADEB COc1ccc([C@@](C)(O)CC#N)cc1 85877676 YWNKLKNTAAMQFN-NSHDSACASA-N 191.230 1.816 30 40 ADEB O=CC1CC2(CC2)C1 98095700 QVRHIHYYNIOOAJ-UHFFFAOYSA-N 110.156 1.376 30 40 ADEB in-vitro C#C[C@@]1(O)C[C@@H](C)N[C@H]2CCCC[C@H]21 202062 CGXPLMNBJQMOOL-WISYIIOYSA-N 193.290 1.291 30 40 ADEB O=C1OCCN1/N=C/c1ccccc1 1607363 KLPATRQALFAQPA-DHZHZOJOSA-N 190.202 1.473 30 40 ADEB CCCC#CC[C@H](C)O 5819558 BKGZMBTUPJVTIZ-QMMMGPOBSA-N 126.199 1.561 30 40 ADEB C#C[C@H](O)COc1cccc(Cl)c1 12359071 CEZMXOXWZYDVOU-VIFPVBQESA-N 196.633 1.713 30 40 ADEB N#Cc1cccnc1SCC(=O)O 19511486 FCAQNQNGSPCLRR-UHFFFAOYSA-N 194.215 1.130 30 40 ADEB C=CCSc1nnc(C2CC2)n1C 41359934 WQPFTGUTHCXOJG-UHFFFAOYSA-N 195.291 1.971 30 40 ADEB C[C@H]1C[C@H](S)[C@@H](C)O1 100776199 WBELUTNLJPCIHS-JKUQZMGJSA-N 132.228 1.482 30 40 ADEB endogenous,in-man COC(=O)[C@H]1CC[C@@H]1CC#N 238328724 QDJAPPBXNHVVSM-RQJHMYQMSA-N 153.181 1.099 30 40 ADEB C=C1CCCN(c2nncs2)C1 618254244 ULTSSPDHNPCJBZ-UHFFFAOYSA-N 181.264 1.695 30 40 ADEB N/N=C/c1cc2ccccc2cc1O 501436 PTQHDMHDANBFQB-NTUHNPAUSA-N 186.214 1.838 30 40 ADEB C=C[C@H](O)Cc1ccccc1 1695935 UABPTAJNCGKQHF-JTQLQIEISA-N 148.205 1.776 30 40 ADEB Cc1ccnn1CCC#N 2396049 QIKFKQJVFSUKBL-UHFFFAOYSA-N 135.170 1.105 30 40 ADEB CC(=O)c1ccc(OC[C@H]2CO2)cc1 4200078 HBJRNQOAQXJYPB-NSHDSACASA-N 192.214 1.667 30 40 ADEB in-vitro CC[C@@H]1C[C@@H](CC(=O)NO)C1(C)C 5260005 GNHSELADFGFDLB-SFYZADRCSA-N 185.267 1.954 30 40 ADEB CC(C)CCOCCC#N 19427616 YPLSXACEKBMGTH-UHFFFAOYSA-N 141.214 1.963 30 40 ADEB CCC[C@@H](C)NC(=O)C1(C#N)CC1 87671560 SNXZDZSHFPUGKM-MRVPVSSYSA-N 180.251 1.595 30 40 ADEB C/C(=N/O)c1ccccc1O 100010441 JZXBPZWZZOXDFB-TWGQIWQCSA-N 151.165 1.590 30 40 ADEB C#Cc1ncnc2ccncc12 685937515 HZMBMETZZQEJOD-UHFFFAOYSA-N 155.160 1.006 30 40 ADEB CCC[C@@H](C)[C@H](C#N)C(N)=O 1716749 CZOGDOWYWLMQJW-RQJHMYQMSA-N 154.213 1.048 30 40 ADEB O=C(CS)Nc1cccc(O)c1 4522243 VTHZPWTWZQFKNB-UHFFFAOYSA-N 183.232 1.261 30 40 ADEB CC(C)=CCC/C(C)=N\NC(=N)N 4917713 WQYNMQRHTCVTSP-WQLSENKSSA-N 182.271 1.592 30 40 ADEB C=C(C)[C@@H]1CC[C@@](C)(O)[C@@H](O)C1 13545047 WKZWTZTZWGWEGE-KXUCPTDWSA-N 170.252 1.475 30 40 ADEB biogenic,in-vitro CN(C)/C=C1/CCCCC1=O 22124045 UQRGFCOZZZCUDG-FPLPWBNLSA-N 153.225 1.575 30 40 ADEB Cc1cc(Cl)nc(CC#N)n1 75555635 AFRGNRCEQXLCGU-UHFFFAOYSA-N 167.599 1.505 30 40 ADEB CC[C@]1(C(C)C)O[C@]1(C)C(=O)OC 85657811 YFYOSXMUIAAIOH-NXEZZACHSA-N 186.251 1.753 30 40 ADEB C=C(Cl)Cn1ccc(N)n1 96528134 OIFSGWYJILWQCZ-UHFFFAOYSA-N 157.604 1.218 30 40 ADEB COCc1cc(C#N)c2n1CCCC2 218298301 GLDDERPFVQILTE-UHFFFAOYSA-N 190.246 1.842 30 40 ADEB Cc1nc(N(C)C)c(C#N)c(C)c1C 1143461583 SFOZHBRKXCFVLS-UHFFFAOYSA-N 189.262 1.945 30 40 ADEB N#CCc1cn(-c2ccccc2)nn1 1710268 ZLBJSXFJQZWESI-UHFFFAOYSA-N 184.202 1.333 30 40 ADEB C=CCN1SC(=S)CC1=O 4182258 PHVHPLRDDUPBFP-UHFFFAOYSA-N 173.262 1.380 30 40 ADEB C=C(C)C(=O)Oc1ccc(C=O)cc1 5158272 NBKFKDJHUNQQKY-UHFFFAOYSA-N 190.198 1.981 30 40 ADEB C=C(C)C=C=CCOC[C@H]1CO1 5377667 PYNPCIWMRJNSBP-LRKJXDPZSA-N 166.220 1.689 30 40 ADEB C#C[C@H]1CCCCC[C@H]1O 5500517 XHVALGTUZARLIW-DTWKUNHWSA-N 138.210 1.561 30 40 ADEB CC1=C(O)C(=O)C[C@@H]1C 5751822 GXUQPCUHTNAVRJ-BYPYZUCNSA-N 126.155 1.427 30 40 ADEB CCN(CC)/N=C/c1ccncc1 6400442 IBNFAPAZIHAILM-FMIVXFBMSA-N 177.251 1.757 30 40 ADEB N#C[C@@H](N)C1CCCCC1 20282167 CBRUYTAKOYULDK-MRVPVSSYSA-N 138.214 1.418 30 40 ADEB in-vitro N#Cc1cc(F)nc2[nH]ccc12 44712818 CRAKZEUJWUVWTH-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB N#CC[C@@H]1CCc2ncccc2C1=O 96190850 HVCZPNXTLQZTDT-QMMMGPOBSA-N 186.214 1.740 30 40 ADEB O=C(C#Cc1ccccc1)C(F)F 98210828 PWFHYGISSIMQKI-UHFFFAOYSA-N 180.153 1.872 30 40 ADEB CC1(CC=O)CCC1 150269529 UMNBFPFREYPZPK-UHFFFAOYSA-N 112.172 1.766 30 40 ADEB Cc1cc(C#C[Si](C)(C)C)nn1C 216572493 RLPPFVWURNDVNP-UHFFFAOYSA-N 192.338 1.957 30 40 ADEB CC1(CC#N)CC(O)C1 218563913 MLTJOOBGZFDFRF-UHFFFAOYSA-N 125.171 1.061 30 40 ADEB COc1ccccc1C#CC(=O)O 1602060 QKSIYZHWPUPDHJ-UHFFFAOYSA-N 176.171 1.131 30 40 ADEB NC(=S)N/N=C/[C@H]1C[C@H]2C=C[C@@H]1C2 5377125 ABOILEKHMIPKMN-IHSUVBLYSA-N 195.291 1.018 30 40 ADEB C=CCN[C@@H](C)c1ccncc1 19875823 KLBCHWDAAPIPPY-VIFPVBQESA-N 162.236 1.918 30 40 ADEB N#CCC(=O)OC1CCCC1 36240731 QVMCJHQMNPLHIR-UHFFFAOYSA-N 153.181 1.386 30 40 ADEB Cc1ccn(CC(C)C)c(=O)c1C#N 49806606 CTCFOTIMYYOTCM-UHFFFAOYSA-N 190.246 1.684 30 40 ADEB N#CCOc1cccc(F)c1F 62614814 MVIHBYYWYYFZCZ-UHFFFAOYSA-N 169.130 1.867 30 40 ADEB O/N=C/c1c(F)cc(O)cc1F 71261600 GXGKXSSRQPDALV-XCVCLJGOSA-N 173.118 1.479 30 40 ADEB N#Cc1c[nH]c2c(N)cccc12 89204128 KQDFKEMRXVEKKH-UHFFFAOYSA-N 157.176 1.622 30 40 ADEB C=C(Cl)Cn1cc(N)cn1 96528128 YSRQMEJTTLGFSO-UHFFFAOYSA-N 157.604 1.218 30 40 ADEB O=C1C=CC(=O)C2=C1[C@H]1C=C[C@H]2C1 100361387 SGGCGZUEVNVCGV-BQBZGAKWSA-N 172.183 1.197 30 40 ADEB Cc1nc(C#N)c(N2CCCCC2)o1 3109739 HIMMHVRRXMLVHY-UHFFFAOYSA-N 191.234 1.845 30 40 ADEB COCCNc1ccc(N)cc1C#N 20135053 QUPPCAUBRBGYOO-UHFFFAOYSA-N 191.234 1.199 30 40 ADEB COc1ccc2c(c1)CC[C@@H](C=O)C2 32224084 SKMDRKGMUPPLLU-SECBINFHSA-N 190.242 1.999 30 40 ADEB CCS[C@H](C)C#N 39419347 VVOIVFPLDQYDNZ-RXMQYKEDSA-N 115.201 1.652 30 40 ADEB in-vitro COCC1(C#N)CCCC1 62498429 VMKUBLDLSKRVDQ-UHFFFAOYSA-N 139.198 1.717 30 40 ADEB CC1(C)C(=O)[C@@H]2CC[C@@]1(C=O)C2 85398853 VFMWWKOLXKUBOJ-XCBNKYQSSA-N 166.220 1.581 30 40 ADEB CC[C@H](N)c1cccc(C#N)c1 95760423 ZZYQHXDJIYSGKO-JTQLQIEISA-N 160.220 1.968 30 40 ADEB CCn1nc(CC(C)C)c(C#N)c1N 225829727 ANEMKYVYDQVQGA-UHFFFAOYSA-N 192.266 1.555 30 40 ADEB C#C[C@@](C)(O)Cc1ccccc1 1235102 MAIHLXPPVKYYMW-LLVKDONJSA-N 160.216 1.613 30 40 ADEB CC(=O)c1ccc(OCC#N)cc1 3268275 LMPOOCSNZQWRBX-UHFFFAOYSA-N 175.187 1.792 30 40 ADEB in-vitro C=CC[C@@H](O)C(C)C 5225249 JKGMJZOZIJHPOH-SSDOTTSWSA-N 114.188 1.579 30 40 ADEB Cc1c(C#N)c(O)[nH]c(=S)c1C#N 6694168 SIQLPOJWZLADRL-UHFFFAOYSA-N 191.215 1.502 30 40 ADEB N#CCCCc1ccccn1 14987632 KWONOCUDBWGFMH-UHFFFAOYSA-N 146.193 1.928 30 40 ADEB O=C(O)C(/C=C\c1ccccc1)=N/O 17147384 FURXOHUZNFJLBQ-SXWITGCCSA-N 191.186 1.615 30 40 ADEB O=CCC[C@@H]1CCCC1=O 39249125 NXTVSSUZDJGRKH-ZETCQYMHSA-N 140.182 1.335 30 40 ADEB O=C(Cc1c[nH]c2ccccc12)NO 39383408 HXVYXVZMLQQYSN-UHFFFAOYSA-N 190.202 1.216 30 40 ADEB CCN1CCC[C@@H](C=O)CC1 57354227 RECVYVHESLYPAP-SECBINFHSA-N 155.241 1.307 30 40 ADEB N#Cc1ccc(/C=C/C(=O)O)cc1F 83324722 ZVPLASMVRCZTIS-DUXPYHPUSA-N 191.161 1.795 30 40 ADEB N#Cc1cccc(NC(=O)CS)c1 84003321 ARIMHTJCONRISV-UHFFFAOYSA-N 192.243 1.427 30 40 ADEB CC(C)OCC1(C#N)CC1 85390224 CSKQTYJTBBNHHR-UHFFFAOYSA-N 139.198 1.715 30 40 ADEB CCOC(=O)[C@H](C=O)C1CCC1 85396610 KEJCVVGQMQTEBF-MRVPVSSYSA-N 170.208 1.165 30 40 ADEB O/N=C1/C=CC=C2C=NC=C[C@@H]21 97757564 KYGAVXLDFAZMPU-HXFLENJLSA-N 160.176 1.527 30 40 ADEB CCC[C@@H]1OCC[C@@H]1C=O 217553436 OUXWBSNGSBYDSA-SFYZADRCSA-N 142.198 1.391 30 40 ADEB COc1nsc(SC)c1C#N 91484 FWSPVOKUDXXEFQ-UHFFFAOYSA-N 186.261 1.745 30 40 ADEB in-vitro C=CCNC(=O)c1cccc(OC)c1 4838797 ZPRJDNIATJTRLP-UHFFFAOYSA-N 191.230 1.611 30 40 ADEB C=C[C@H]1C[C@H]2C[C@@H]1[C@H](NC(C)=O)C2 5389381 DUXZTWNMOMISOE-XWLWVQCSSA-N 179.263 1.723 30 40 ADEB CCCCN(C)C[C@@H]1CO1 19278839 CIMFTARELSOHAN-MRVPVSSYSA-N 143.230 1.117 30 40 ADEB C[C@H](OC1CCC1)[C@H]1CO1 20974667 QYRSUYGDTGXGDD-POYBYMJQSA-N 142.198 1.343 30 40 ADEB C=CC1CCOCC1 39223280 IXLAHJAJWGJIMY-UHFFFAOYSA-N 112.172 1.599 30 40 ADEB in-vitro N#CCCCCN1CCC[C@@H](O)C1 42222640 FDDIHEYRIUXOSP-SNVBAGLBSA-N 182.267 1.137 30 40 ADEB C=C[C@H](N)c1ccc(OC)cc1 83146589 SWNFCVOTDIIIKH-JTQLQIEISA-N 163.220 1.881 30 40 ADEB N#Cc1ccc2c(c1)OCC2 83267966 RJPOMXNJTKGVJD-UHFFFAOYSA-N 145.161 1.493 30 40 ADEB C=CCC(C)(C)CN1CCNCC1 96024393 LSZXUJMFILYEHC-UHFFFAOYSA-N 182.311 1.494 30 40 ADEB O/N=C(\Cl)c1ccccn1 100032903 XBTPHBYKYXWYOZ-TWGQIWQCSA-N 156.572 1.456 30 40 ADEB O=C(/C=C(\O)C(F)F)C1CC1 101372114 GUSVQGCUEHYMQZ-UTCJRWHESA-N 162.135 1.673 30 40 ADEB CC/C=N\S 149584166 YSWZDINNLPTUNP-ARJAWSKDSA-N 89.163 1.312 30 40 ADEB N#CC12CCC(CO)(C1)C2 306145640 LNOKIPGOVGTQMP-UHFFFAOYSA-N 137.182 1.063 30 40 ADEB CC(=O)O[C@@](C)(C#N)C(F)(F)F 2012279 SYJSGYHJKLGFQT-YFKPBYRVSA-N 181.113 1.394 30 40 ADEB CC1(C)[C@@H](C#N)[C@H]1CC#N 4765639 QLNSVLDXUKIGLW-RQJHMYQMSA-N 134.182 1.696 30 40 ADEB C#CCOc1cc(C)ccc1C=O 9879516 MDKZJJLBSFQGBQ-UHFFFAOYSA-N 174.199 1.820 30 40 ADEB C[C@@H]1CCC[C@]2(CO2)C1 55027008 WMHAWNWXMPALBK-HTQZYQBOSA-N 126.199 1.966 30 40 ADEB N#CCCOC(F)(F)F 84178133 VFUNXWRYTIKYQT-UHFFFAOYSA-N 139.076 1.436 30 40 ADEB COCc1cc(C#N)ccc1OC 130509738 SBUPPQLSAPBRPO-UHFFFAOYSA-N 177.203 1.713 30 40 ADEB CC(C)c1ccncc1/C(N)=N/O 256049925 BZJSLFCQRVDLMN-UHFFFAOYSA-N 179.223 1.300 30 40 ADEB C[C@@]1(c2ccccc2)O[C@@H]1C#N 162227 QCAMDQRKWIVWKA-ZJUUUORDSA-N 159.188 1.824 30 40 ADEB C=C1[C@H](O)C[C@H]2C[C@@H]1C2(C)C 4102279 LCYXQUJDODZYIJ-HRDYMLBCSA-N 152.237 1.970 30 40 ADEB in-man CN(O)C(=O)/C=C\c1ccccc1 5395400 PLXAUMYTSCFTJS-FPLPWBNLSA-N 177.203 1.547 30 40 ADEB C#CCNC(=O)c1cc(C)ccc1C 12908627 RSSHXAFDKXODBS-UHFFFAOYSA-N 187.242 1.666 30 40 ADEB CCOC(=O)[C@@H]1O[C@@]1(CC)C(C)C 84324491 BJQUIMORMAIKAU-WPRPVWTQSA-N 186.251 1.753 30 40 ADEB COc1cccc2c1C[C@@H](CC#N)O2 95347848 CLVGBWZRFVMNPB-MRVPVSSYSA-N 189.214 1.912 30 40 ADEB in-vitro N#Cc1cc(F)c(CN)c(F)c1 98201797 GJJOHACEMLNFRG-UHFFFAOYSA-N 168.146 1.295 30 40 ADEB C/C(=N\O)C(=O)NCc1ccccc1 383052 AVHVABBKNTZNIQ-XYOKQWHBSA-N 192.218 1.153 30 40 ADEB O/N=C/c1cnc2ccccc2n1 2582757 HVEUVILQUUKSFP-IZZDOVSWSA-N 173.175 1.438 30 40 ADEB CC(=O)/C=C\N(C)c1ccc(O)cc1 12494747 OZUBWSYYPHIHOX-FPLPWBNLSA-N 191.230 1.931 30 40 ADEB N/C(=N\O)C1=Cc2ccccc2OC1 38817418 QKPLWEBVHQGZKF-UHFFFAOYSA-N 190.202 1.209 30 40 ADEB in-vitro CCC(=O)NC1(C#N)CCCC1 48322316 MTGNGSDETJUNOA-UHFFFAOYSA-N 166.224 1.349 30 40 ADEB N#Cc1ccc(Cn2ccnc2)[nH]1 78404655 RNEMCTFRWSMHCQ-UHFFFAOYSA-N 172.191 1.131 30 40 ADEB CC(=O)/N=C\c1ccccc1O 104041455 VBPVHPHDUYLNHQ-POHAHGRESA-N 163.176 1.358 30 40 ADEB COc1c(N)cc(C#N)n1C(C)C 225872858 SFMXPZDJXHKSML-UHFFFAOYSA-N 179.223 1.531 30 40 ADEB N#Cc1cncc(OC2CCC2)c1 238581009 LHRZYVDVSUWTNP-UHFFFAOYSA-N 174.203 1.885 30 40 ADEB C[C@@H](OCC1CCCC1)[C@H]1CO1 256049621 ARFGCLQKNUTCMM-PSASIEDQSA-N 170.252 1.981 30 40 ADEB CC(C)O[C@H](C)[C@H]1CO1 256049764 BIUGZZMYJFKLGT-RNFRBKRXSA-N 130.187 1.199 30 40 ADEB N#Cc1ccc2cnccc2n1 1503360 AXNYSDICQDNOOU-UHFFFAOYSA-N 155.160 1.501 30 40 ADEB COCC(=O)c1ccc(C#N)cc1 1557314 FDGMGJFQCFFTAZ-UHFFFAOYSA-N 175.187 1.387 30 40 ADEB C=C1COC(=C)CO1 1684621 MSDTXAOIMKIRKP-UHFFFAOYSA-N 112.128 1.061 30 40 ADEB C#CC[N+](CC)(CC)CC 1744024 SLBYVUVUEZZLDX-UHFFFAOYSA-N 140.250 1.496 30 40 ADEB CCc1ccc(C/C(N)=N/O)cc1 6791660 BONYRBGPHWWTQG-UHFFFAOYSA-N 178.235 1.538 30 40 ADEB Cc1ccc(C(=O)/C=N/N)cc1 16291734 DMDYWRGOWDQZTI-IZZDOVSWSA-N 162.192 1.122 30 40 ADEB C#CCNCc1ccc2ccccc2n1 20246156 DFRITLDAMTVHCA-UHFFFAOYSA-N 196.253 1.958 30 40 ADEB in-vitro N#Cc1cc2c(nc1N)CCC2 38193825 CTDPUYLXSONORI-UHFFFAOYSA-N 159.192 1.024 30 40 ADEB in-vitro C=C(C)COCC[C@@H]1CCCNC1 42772050 RYCPTEVALJIOFT-NSHDSACASA-N 183.295 1.969 30 40 ADEB O=C(O)c1ccc(F)c(CS)c1 62766962 GEEAXXYHPNKQQZ-UHFFFAOYSA-N 186.207 1.954 30 40 ADEB CCc1nn([C@H](C)CC)c(N)c1C#N 87503527 LKSNFZDLTKJFTE-SSDOTTSWSA-N 192.266 1.870 30 40 ADEB COc1ccc(C[C@H](N)C#N)cc1F 95096686 GDPJEVROZMCZAK-QMMMGPOBSA-N 194.209 1.228 30 40 ADEB C#Cc1cccc2c1OCCO2 168802208 UDMJXLJHUWBQTR-UHFFFAOYSA-N 160.172 1.439 30 40 ADEB C=CCOc1ncnc2c1CCCC2 585651302 CHNCJVLESUONLR-UHFFFAOYSA-N 190.246 1.920 30 40 ADEB COc1cccc(/C=N/N(C)C)c1O 1604457 SLEILAKHNMVWKV-YRNVUSSQSA-N 194.234 1.296 30 40 ADEB N#C[C@H](C=O)c1ccc2c(c1)OCO2 1716377 NSSRXTKVJVFBGK-MRVPVSSYSA-N 189.170 1.221 30 40 ADEB CC(=O)c1ccc(OC[C@@H]2CO2)cc1 4200077 HBJRNQOAQXJYPB-LLVKDONJSA-N 192.214 1.667 30 40 ADEB in-vitro CC[C@H]1CC=CC1=O 4273482 ZUWLMAOLTHLUHS-LURJTMIESA-N 110.156 1.542 30 40 ADEB C=C(Cl)CSC(=N)N 5606573 UKZOMJKWKPLZLL-UHFFFAOYSA-N 150.634 1.366 30 40 ADEB N#CNc1ccc([N+](=O)[O-])cc1C#N 8703036 HRTSWOYNWWNWHK-UHFFFAOYSA-N 188.146 1.359 30 40 ADEB COP(=O)(CCC#N)OC 8952555 RAVZRUBLUBGQNY-UHFFFAOYSA-N 163.113 1.386 30 40 ADEB CC(=O)c1cccc(OCC#N)c1 19429289 DCNWWQFPIPAZMS-UHFFFAOYSA-N 175.187 1.792 30 40 ADEB O=C[C@@H]1CCN(Cc2cccnc2)C1 95098386 GRXJGIMYFBPEGZ-LLVKDONJSA-N 190.246 1.102 30 40 ADEB CCC[C@H]1OCC[C@@H]1C=O 217553516 OUXWBSNGSBYDSA-HTQZYQBOSA-N 142.198 1.391 30 40 ADEB C=CCN1C[C@@H](C)/C(=N/O)C[C@H]1C 13687999 VTPHNNZBUNFVAD-CMDNNSEDSA-N 182.267 1.733 30 40 ADEB C=CCOc1ccccc1CN 34411254 UUXQXOZZWXRSTG-UHFFFAOYSA-N 163.220 1.710 30 40 ADEB in-vitro N#Cc1n[nH]c2ccc(N)cc12 85210634 KGEYZMRZVKMQBY-UHFFFAOYSA-N 158.164 1.017 30 40 ADEB in-vitro N#CC1(c2cc(F)ccn2)CC1 95094251 JOZGWDVGMDWUSD-UHFFFAOYSA-N 162.167 1.776 30 40 ADEB N#C[C@H]1C[C@@H]2CC[C@@H]1C2 100411412 GAHKEUUHTHVKEA-BWZBUEFSSA-N 121.183 1.946 30 40 ADEB N#Cc1cncc(N2CCCC2=O)c1 390828385 QXILSMJDSZEPIV-UHFFFAOYSA-N 187.202 1.080 30 40 ADEB CCCCCCCCNCCO 1718964 UVYBWDBLVDZIOX-UHFFFAOYSA-N 173.300 1.929 30 40 ADEB N#CCSc1nnc2ccccn12 8389759 CESDZCZLBYNJMH-UHFFFAOYSA-N 190.231 1.345 30 40 ADEB Cc1cc(C)c(C#N)[nH]1 14982747 CTILJTUXIQXEOW-UHFFFAOYSA-N 120.155 1.503 30 40 ADEB O=C[C@@H]1Cc2ccccc21 24155074 CAGLJCIYRHLVFP-QMMMGPOBSA-N 132.162 1.525 30 40 ADEB C/N=C/c1cccc(O)c1 34478513 XTIWTJKURXBPMT-RMKNXTFCSA-N 135.166 1.441 30 40 ADEB N#Cc1cc(F)c2cn[nH]c2c1 42689657 BCQVWWDXMRSTJP-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB C#C[C@@H](N)[C@@H]1CCc2ccccc21 83948155 IFTXHIPDAPWSQP-VXGBXAGGSA-N 171.243 1.677 30 40 ADEB CCOC(=O)[C@@H]1O[C@@]1(C)C(C)(C)C 84324417 ILXOSJGNGUMRTP-OIBJUYFYSA-N 186.251 1.753 30 40 ADEB COC(=O)c1cc(CC#N)ccc1F 168369117 MDKOMIRNYDDOBD-UHFFFAOYSA-N 193.177 1.678 30 40 ADEB CC(C)n1cc(Cl)c(C#N)n1 261097929 ZDWDZRURHOHJHL-UHFFFAOYSA-N 169.615 1.989 30 40 ADEB C#Cc1cnn([C@@H](C)CC)c1 585142886 LIQDFCSJOZTANH-QMMMGPOBSA-N 148.209 1.835 30 40 ADEB C=CCOc1nc(C)cc(C)n1 585651843 UCVULHMPZWIVCK-UHFFFAOYSA-N 164.208 1.658 30 40 ADEB CC(=O)O[C@@H](C#N)C(C)(C)C 395618 GMXVZILJXCSLTG-ZETCQYMHSA-N 155.197 1.488 30 40 ADEB C#CCOC(=O)c1ccccc1C=O 1689284 SNKCXMOHTZPRFW-UHFFFAOYSA-N 188.182 1.289 30 40 ADEB O=CCc1cc(F)ccc1F 2581082 GZVXJONLNJQELG-UHFFFAOYSA-N 156.131 1.706 30 40 ADEB Cc1cc(Cl)ccc1N=C(N)N 6484579 VIAIGXMIYQFRPA-UHFFFAOYSA-N 183.642 1.553 30 40 ADEB C#Cc1cccc(N[C@H](C)C(=O)O)c1 43625900 SODBOQWNBGRMCW-MRVPVSSYSA-N 189.214 1.553 30 40 ADEB COCC(=O)Nc1sccc1C#N 58245005 HRIVUGCVAMSJNT-UHFFFAOYSA-N 196.231 1.205 30 40 ADEB CS/C(=N\C#N)N1CCCC1 73738463 FZDKIENKOSTPOW-CLFYSBASSA-N 169.253 1.282 30 40 ADEB Cc1ncsc1C(=O)CC#N 74337935 DSTNLQAAGZEBEB-UHFFFAOYSA-N 166.205 1.548 30 40 ADEB C[S@@+]1C[C@H]2[C@@H]3C[C@H](C#N)[C@@H](C3)[C@@H]2C1 104117107 NACVJZZDIWWBOD-BNOQRQDOSA-N 194.323 1.660 30 40 ADEB N#CCOC(=O)c1ccccc1 1715383 AMCQNAFTZBNILI-UHFFFAOYSA-N 161.160 1.367 30 40 ADEB in-vitro C=CC#CCCC 2579220 NKFFXBOEFRCFFG-UHFFFAOYSA-N 94.157 1.976 30 40 ADEB C=CCCN=C(S)S 5600963 QIHZYCJZFDDCRS-UHFFFAOYSA-N 147.268 1.778 30 40 ADEB CC[C@](C)(C#N)CC#N 5923651 DJZGLUQLFIHGPM-ZETCQYMHSA-N 122.171 1.840 30 40 ADEB in-vitro N#Cc1cccc(O)c1C#N 34527606 XDXPTWCKKOEWIN-UHFFFAOYSA-N 144.133 1.136 30 40 ADEB C=Nc1ccccn1 39049986 XHQWNZYGYHDHPQ-UHFFFAOYSA-N 106.128 1.414 30 40 ADEB CCn1cc(C#N)c(=O)c2ccccc21 39220707 YTXKDTRUKFWIDE-UHFFFAOYSA-N 198.225 1.893 30 40 ADEB N#CCCCCN1CCC(CO)CC1 49579363 VTUVHYHIWUAONK-UHFFFAOYSA-N 196.294 1.385 30 40 ADEB CC1(C)[C@@H](C(=O)O)CC[C@]1(C)C=O 72207023 JNULWAKHWPQJGC-GMSGAONNSA-N 184.235 1.712 30 40 ADEB Cc1cc(/C=N/O)cnc1NC1CC1 72222756 DEUDBOQWACHDBH-WUXMJOGZSA-N 191.234 1.772 30 40 ADEB CCc1cc(C#N)n(CC)c1 78404996 ZOYJOVXDJTZHKH-UHFFFAOYSA-N 148.209 1.942 30 40 ADEB C=CC1(N)CCC1 95932429 KYKUXZTYORVSCR-UHFFFAOYSA-N 97.161 1.054 30 40 ADEB N#Cc1cncc(Cl)c1O 96510531 DXOJRGWEQWHCFG-UHFFFAOYSA-N 154.556 1.312 30 40 ADEB COc1ccc(C(C#N)=NO)cc1 254698127 OBBCKURUVDIXIC-UHFFFAOYSA-N 176.175 1.397 30 40 ADEB CN(C)/N=C/c1ccccc1C(=O)O 1757736 WWWUSBXBPTYCHO-YRNVUSSQSA-N 192.218 1.280 30 40 ADEB N#CCc1cccnc1C#N 6815599 OAZZLWZPBSJOKZ-UHFFFAOYSA-N 143.149 1.019 30 40 ADEB C[C@@H](O)CC#CC#Cc1ccccc1 14651869 QUBDTHLFIKDCBG-GFCCVEGCSA-N 184.238 1.812 30 40 ADEB biogenic N#Cc1cc(C#N)c2ccccc2n1 14982642 IUEFJVHKIKXFFH-UHFFFAOYSA-N 179.182 1.978 30 40 ADEB O/N=C\c1cc2cnccc2[nH]1 72206954 WXUWZNFISCMJNR-YHYXMXQVSA-N 161.164 1.371 30 40 ADEB N#Cc1ccc(Cl)cc1NN 83053705 PGADPANYOHBIRK-UHFFFAOYSA-N 167.599 1.497 30 40 ADEB in-vitro N#CCC[C@@H](NN)c1ccccc1 104566837 KDPWUNMWGIFPCT-SNVBAGLBSA-N 175.235 1.495 30 40 ADEB N#Cc1ccc(N2CC=CCC2)nc1 163144717 JKFVQMBYJWYWOP-UHFFFAOYSA-N 185.230 1.720 30 40 ADEB CC#CCSc1ncccn1 306437085 DYSGMXSQDNUTPE-UHFFFAOYSA-N 164.233 1.592 30 40 ADEB Cc1ccc([C@@H]2CNC[C@@H]2C#N)s1 409423922 VZAFJFWWBKXCMY-DTWKUNHWSA-N 192.287 1.883 30 40 ADEB CC#CCCC#CC 2390356 PHNFSGFUJPBCLS-UHFFFAOYSA-N 106.168 1.813 30 40 ADEB in-vitro CCC/N=C(\S)NCC 4276939 KLJCONJPDXSHGN-UHFFFAOYSA-N 146.259 1.292 30 40 ADEB CSCCc1[nH]c(N)c(C#N)c1C 12372010 QNWSCQLEWSLNIA-UHFFFAOYSA-N 195.291 1.683 30 40 ADEB CCC#CCOCC 34514700 CZJRAKLNHAXUMW-UHFFFAOYSA-N 112.172 1.436 30 40 ADEB N#Cc1ccc(Cc2nc[nH]n2)cc1 67172146 KEEIWFHXOMZEJL-UHFFFAOYSA-N 184.202 1.267 30 40 ADEB O=C(O)C#Cc1cc(Cl)cs1 85396972 IFUPPHWMGUHGCU-UHFFFAOYSA-N 186.619 1.838 30 40 ADEB CC(C)(C)OC(=O)N1CCC[C@H]2O[C@@H]21 306287689 LMEUWPRMSAYCBV-SFYZADRCSA-N 199.250 1.742 30 40 ADEB N#C[C@@H]1C[C@]12COc1ccccc1C2=O 1391208 IVEMFZYSNHCBTF-UFBFGSQYSA-N 199.209 1.792 30 40 ADEB CC(C)(O)CCC#N 1592695 ZPQLMXLHRVGXJG-UHFFFAOYSA-N 113.160 1.061 30 40 ADEB O=C[C@@H]1N=C1c1ccccc1 2031862 OCRMMYPQBVFVJQ-QMMMGPOBSA-N 145.161 1.057 30 40 ADEB CCn1cc(C(=O)/C=C/N(C)C)cn1 16051366 GHLDTSBRZPTUIQ-AATRIKPKSA-N 193.250 1.161 30 40 ADEB C=C[C@@H]1CCCC(=O)C1 32226141 VQVDMUZRMVBLJE-SSDOTTSWSA-N 124.183 1.932 30 40 ADEB Cc1cc(F)ccc1C#CCCO 37470455 DHYNKXMPIIPNJN-UHFFFAOYSA-N 178.206 1.868 30 40 ADEB C=CCCNC[C@@H]1CCCO1 70591451 XWHOUYXPLALQBE-VIFPVBQESA-N 155.241 1.331 30 40 ADEB N#C[C@H]1CC(c2cccnc2)=NO1 145668791 PASHWLNOQNKHMA-MRVPVSSYSA-N 173.175 1.098 30 40 ADEB CN(C)/N=C/c1ccc([N+](=O)[O-])cc1 117508 IPBHNKLEYSNEBU-JXMROGBWSA-N 193.206 1.490 30 40 ADEB CC1=CC(C)=NC(=O)[C@H]1C#N 4261776 HHKIUQXKJVEGLZ-ZETCQYMHSA-N 148.165 1.074 30 40 ADEB C[C@H]1[C@H]2O[C@H]2C[P@]1(C)=O 5371955 HJKQRPIKYAQDFL-CRBZEHORSA-N 146.126 1.149 30 40 ADEB C#CCNC(=O)c1cc(Cl)ccn1 12912807 YBZHDKOTYZGRJY-UHFFFAOYSA-N 194.621 1.098 30 40 ADEB C#CCCOc1ccccc1C=O 20030988 FERKOHGNNVRORC-UHFFFAOYSA-N 174.199 1.901 30 40 ADEB in-vitro C#CC1CCC(C=O)CC1 39049242 GVPJGBXVJLMLEI-UHFFFAOYSA-N 136.194 1.625 30 40 ADEB CC1(C)[C@]2(C#N)CC[C@@]1(C)[C@@H](O)[C@@H]2O 216527055 QQUXIOXOVHYTLZ-UUTMEEIUSA-N 195.262 1.058 30 40 ADEB CN(C)/C=C/C(=O)[C@H]1CCCCC1=O 1384446 IFEPKNQVEZGKNV-FLOXNTQESA-N 195.262 1.390 30 40 ADEB CCOC(=O)[C@](F)(C#N)C(C)C 1736176 VUBDUAPOTLCARO-QMMMGPOBSA-N 173.187 1.437 30 40 ADEB N#CCCOc1ccc(C#N)cc1 19504170 XMUPLQCTDVWUNT-UHFFFAOYSA-N 172.187 1.851 30 40 ADEB CC[C@@H](S)[C@H](C)C=O 32165381 FSAGSGCELJTQFN-PHDIDXHHSA-N 132.228 1.530 30 40 ADEB endogenous,in-man C[C@H](OCc1ccccc1)[C@@H]1CO1 34215436 HZMPMAWIQIUION-ONGXEEELSA-N 178.231 1.991 30 40 ADEB CC1(C)C[C@H]1C=O 34253041 PQTDYOQEPYGGHF-YFKPBYRVSA-N 98.145 1.231 30 40 ADEB N#Cc1ccc([C@H]2NCCS2)cc1 34484657 BSLYORCAGNIGOR-JTQLQIEISA-N 190.271 1.893 30 40 ADEB in-vitro CC(C)(S)CCC(=O)O 35854880 SYIFSIGCMOMQRB-UHFFFAOYSA-N 148.227 1.560 30 40 ADEB in-vitro O=CCn1ccnc1-c1cccs1 45048512 TZUXFHLAZSBVCV-UHFFFAOYSA-N 192.243 1.811 30 40 ADEB CC(C)c1n[nH]c(SCC#N)n1 62580725 FXOKIVJHIAHWOT-UHFFFAOYSA-N 182.252 1.544 30 40 ADEB C=C(C)[C@@H]1CCCNC1 72208049 XNWCKWISJHICBU-MRVPVSSYSA-N 125.215 1.562 30 40 ADEB CNCCc1cccc(C#N)c1 82954718 MIMZPXDBQQTGSE-UHFFFAOYSA-N 160.220 1.320 30 40 ADEB N#Cc1ccc(CC(=O)O)cc1Cl 98178831 CINFDMVPHNPKFR-UHFFFAOYSA-N 195.605 1.839 30 40 ADEB N#Cc1ccc(C(=O)O)c([N+](=O)[O-])c1 104458567 MCPBXHDZDUBSBC-UHFFFAOYSA-N 192.130 1.165 30 40 ADEB CCC(=N\O)/C(CC)=N/O 118489718 DFTMMVSDKIXUIX-KQQUZDAGSA-N 144.174 1.467 30 40 ADEB C[Si](C)(C)C#Cc1ccnnc1 199680786 NPIHTKDFPZRXBX-UHFFFAOYSA-N 176.295 1.706 30 40 ADEB C=C[C@@H]1OCCC[C@H]1C(=O)O 238856039 UQUWZDWOUCGBFS-RQJHMYQMSA-N 156.181 1.052 30 40 ADEB C=C(C)CCC[C@@H](C)[C@H](O)C=O 1587840 GHEHLAKTQJFKHN-NXEZZACHSA-N 170.252 1.929 30 40 ADEB CC(C)/N=C/NC(C)C 1603697 UBLPVUXFDNIPIV-UHFFFAOYSA-N 128.219 1.421 30 40 ADEB C=CCOC(=O)[C@H]1CCCCC1=O 2046512 MDTZVBVAVFIMBP-QMMMGPOBSA-N 182.219 1.475 30 40 ADEB CN(C)/N=C\c1ccccc1O 17173256 FRBHOAJTMYUBGD-YFHOEESVSA-N 164.208 1.288 30 40 ADEB CC(=O)c1ccccc1OC[C@H]1CO1 26919828 VCJHWSHVJVUYQC-SECBINFHSA-N 192.214 1.667 30 40 ADEB N#Cc1cc(Cl)c(C2CC2)[nH]c1=O 29753794 IJYDXVGPMQNYGX-UHFFFAOYSA-N 194.621 1.777 30 40 ADEB C=CC[C@H](C)C(C)=O 37947231 JIQZYDBOQOYECI-LURJTMIESA-N 112.172 1.788 30 40 ADEB in-vitro N#Cc1ncncc1Cl 39052612 QNVCKHQLUNJYAU-UHFFFAOYSA-N 139.545 1.002 30 40 ADEB C#CCOc1ccccc1OC 41634658 ULDZDSQQHOLKDH-UHFFFAOYSA-N 162.188 1.707 30 40 ADEB N#CCc1nccn1CC(F)(F)F 57218564 WWHCIFNAXSSZJE-UHFFFAOYSA-N 189.140 1.511 30 40 ADEB in-vitro CC(C)Cc1cc(CC#N)no1 72209506 DXMYCSGKLRBQJY-UHFFFAOYSA-N 164.208 1.939 30 40 ADEB CC(C)(C)c1ccnc(N)c1C#N 96517497 YHDWSMUQYDWHSO-UHFFFAOYSA-N 175.235 1.833 30 40 ADEB O=[P+](O)[C@H](O)[C@@H]1CC=CCC1 135870244 DFFCSGGDLGVQFC-RQJHMYQMSA-O 175.144 1.396 30 40 ADEB Cc1c[nH]c(C)c1C#N 37624448 KPKAHQLZSNDNLV-UHFFFAOYSA-N 120.155 1.503 30 40 ADEB N#CCc1ccc(N)cc1F 39048439 IEYUJEAFUVGEOV-UHFFFAOYSA-N 150.156 1.474 30 40 ADEB CCOC(=O)/N=C(\N)c1ccccc1 39644921 CPFCKDHSVGBMBJ-UHFFFAOYSA-N 192.218 1.548 30 40 ADEB C=CCCNCC(C)C 53302733 ZJXHUONWWHRYRL-UHFFFAOYSA-N 127.231 1.808 30 40 ADEB CC1(C)C[C@@H](CC=O)CCO1 75542716 YDYVEXLFPHSGMC-QMMMGPOBSA-N 156.225 1.781 30 40 ADEB C=CCSc1ncc[nH]1 96551683 WTVJEEFWXBVPHZ-UHFFFAOYSA-N 140.211 1.688 30 40 ADEB C=C1C(=O)[C@@H]2CC[C@@H]1C2 100019127 FNOOZJAPZFHNCW-RNFRBKRXSA-N 122.167 1.542 30 40 ADEB O=[P+](O)[C@@H](O)[C@@H]1CC=CCC1 135870326 DFFCSGGDLGVQFC-RNFRBKRXSA-O 175.144 1.396 30 40 ADEB COc1ccnc(-n2cccc2)c1C#N 1386070 VHLWAXIRVJISBW-UHFFFAOYSA-N 199.213 1.753 30 40 ADEB CC(C)(C=O)C(=O)Nc1ccccc1 1736502 YZTUWOPYLHWOMT-UHFFFAOYSA-N 191.230 1.850 30 40 ADEB COP(=O)(NC(C)(C)C#N)OC 2306107 CXNXCTFXISBQJO-UHFFFAOYSA-N 192.155 1.279 30 40 ADEB CCOCc1cc(C)[nH]c(=O)c1C#N 8584647 NFLFYAQXZHFLQE-UHFFFAOYSA-N 192.218 1.092 30 40 ADEB Cc1ccc(C)c(N/N=C(\N)S)c1 13571576 IXOJKRFUDRHUCH-UHFFFAOYSA-N 195.291 1.875 30 40 ADEB C=C(Cl)CN(N)CC(=C)Cl 19167173 BIEPZQVMLPACJG-UHFFFAOYSA-N 181.066 1.667 30 40 ADEB CCC(=O)N[C@@](C)(C#N)C(C)C 32735965 DJFNBWVCYIRHKP-VIFPVBQESA-N 168.240 1.451 30 40 ADEB COc1cccc([C@H]2C[C@@H]2C=O)c1 75422247 UVFUODFJJIRUOY-MWLCHTKSSA-N 176.215 1.998 30 40 ADEB N#Cc1cc2ccc(F)cc2oc1=O 75882811 NHRIAAPUKAPKED-UHFFFAOYSA-N 189.145 1.804 30 40 ADEB COC(=O)CCCn1cccc1C#N 78405545 CFEZQUDHFULDRE-UHFFFAOYSA-N 192.218 1.313 30 40 ADEB CC1(C)CC(C=O)C1 80809516 HIPQXNTZSDKPRC-UHFFFAOYSA-N 112.172 1.622 30 40 ADEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1n1cccn1 100966079 XUMSGFVAFHBHOS-ADFBJLRGSA-N 191.234 1.684 30 40 ADEB C[C@@]12CC[C@H]3[C@@](C#N)(OC[C@]31C)C2=O 226519634 UVYIEJBOTUVLOT-APHKKCJPSA-N 191.230 1.284 30 40 ADEB N#CC(C#N)c1ccc(F)cn1 307061968 MVDITLUCPDUPST-UHFFFAOYSA-N 161.139 1.351 30 40 ADEB C1=CC[C@@]2(CC[C@H]3O[C@@H]32)COC1 1547139820 OBWLQGTWZQAKNG-KXUCPTDWSA-N 166.220 1.511 30 40 ADEB SCCCN1CCCCC1 4775727 KRTGGWTUBIWIHD-UHFFFAOYSA-N 159.298 1.792 30 40 ADEB C/C(CC(C)(C)N1CC1)=N/O 4775884 BFYDBEQDXJFISH-CLFYSBASSA-N 156.229 1.321 30 40 ADEB Cc1ccccc1C#CC(=O)O 39279184 VRKGBSGNFQZBLU-UHFFFAOYSA-N 160.172 1.431 30 40 ADEB C=C1CC[C@H](C(=O)C(=O)OC)C1(C)C 72207104 FBNCZGXFTQCEFK-MRVPVSSYSA-N 196.246 1.721 30 40 ADEB C=CCOC(=O)N1CCC(=O)C[C@H]1C 75629360 ZZRNPBJRDDHTEN-MRVPVSSYSA-N 197.234 1.362 30 40 ADEB in-vitro C=CCC1(O)CCN(C)CC1 4343212 WDDSVBJDUGHBMW-UHFFFAOYSA-N 155.241 1.019 30 40 ADEB CC(=O)Nc1nc(C)cc(N=[N+]=[N-])n1 13764111 NIRIQZXVPDCYOR-UHFFFAOYSA-N 192.182 1.685 30 40 ADEB O=C[C@@H]1CCCN(CC2CC2)C1 54218713 FVNMKMIJUVOUPH-SNVBAGLBSA-N 167.252 1.307 30 40 ADEB C#CC[C@](C)(O)c1ccc(OC)cc1 63076739 AWDDQFIPRQAOQQ-LBPRGKRZSA-N 190.242 1.926 30 40 ADEB C=C(Cl)Cn1cc(CO)cn1 96528138 GEELYWSETHWDKF-UHFFFAOYSA-N 172.615 1.128 30 40 ADEB C[C@H]1[C@@H]2O[C@H]2C[P@]1(C)=O 104192757 HJKQRPIKYAQDFL-JXBXBTJBSA-N 146.126 1.149 30 40 ADEB C[N+](C)(C)C[C@H]1CCCC/C1=N/O 104285474 PKQVHTMMUGOWCB-ZAGORRGESA-O 185.291 1.713 30 40 ADEB CC(=O)N1C[C@H]2O[C@@H]2c2ccccc21 168215835 PVZVRIFPUOSVEQ-GHMZBOCLSA-N 189.214 1.493 30 40 ADEB N#CCC1CC(F)C1 213529739 MVFNOZHFTYLSAW-UHFFFAOYSA-N 113.135 1.648 30 40 ADEB C=CCn1nnc2ccc(N)cc21 218254973 HFHCFSLMCCIYPR-UHFFFAOYSA-N 174.207 1.200 30 40 ADEB CCOC(=O)[C@H]1CCC[C@@H](C=O)C1 2162291 IDXVHCVIZRQSRA-BDAKNGLRSA-N 184.235 1.555 30 40 ADEB in-vitro N#CCC(=O)N1CCCCCCC1 5566851 HZCRGFDFWGXXQR-UHFFFAOYSA-N 180.251 1.693 30 40 ADEB N#CN/C(N)=N/c1ccc2[nH]ccc2c1 21986394 GIVYGVGSGZDXTE-UHFFFAOYSA-N 199.217 1.185 30 40 ADEB C[C@H](C#N)c1ccncc1 34085258 QXJBQWWXUDNBSF-SSDOTTSWSA-N 132.166 1.709 30 40 ADEB in-vitro COc1ccccc1[C@H]1C[C@H]1C=O 75422241 WFXGBKHPIHWDNX-WPRPVWTQSA-N 176.215 1.998 30 40 ADEB N#Cc1cc(F)ccc1-n1cccn1 82522821 UVPLMBQRERFCPF-UHFFFAOYSA-N 187.177 1.883 30 40 ADEB in-vitro Fc1cccc2c1C[C@H]1O[C@H]21 100234984 RULQWECAZVIBNL-RKDXNWHRSA-N 150.152 1.822 30 40 ADEB CNc1ncnc(Cl)c1C#N 148494582 YWJADUNEZVABQA-UHFFFAOYSA-N 168.587 1.043 30 40 ADEB C=CCn1nc(CCC)c(C#N)c1N 225836688 OKSIHWFLGJCCHG-UHFFFAOYSA-N 190.250 1.475 30 40 ADEB C[C@@H]1CC[C@@H]1Cn1ccc(C#N)n1 242728160 YVURKPHHQLOIDA-RKDXNWHRSA-N 175.235 1.801 30 40 ADEB N#Cc1cnc(CC2CC2)nc1 1772715332 YBSRKVNFVQBPME-UHFFFAOYSA-N 159.192 1.301 30 40 ADEB N#C/C(=N\N)c1ccc(Cl)cc1 1715165 ALJMZRLLLXCSCH-XYOKQWHBSA-N 179.610 1.526 30 40 ADEB CC(=O)c1cccc(OC[C@@H]2CO2)c1 4200180 KGRFDQPMJNJEQB-LLVKDONJSA-N 192.214 1.667 30 40 ADEB in-vitro C=CCNCc1ccccc1O 19875781 YGIBGUPMHFMUBT-UHFFFAOYSA-N 163.220 1.668 30 40 ADEB CCS/C(N)=N\N=C(C)C 38654915 ZOBFJDJPRVLPIQ-UHFFFAOYSA-N 159.258 1.450 30 40 ADEB CCOc1ncc(/C=N/O)cc1C 72222081 UCLUODWNGMNFQI-IZZDOVSWSA-N 180.207 1.597 30 40 ADEB C#Cc1ccn(CC(C)C)n1 72339518 FIUYRLRDGYQAKA-UHFFFAOYSA-N 148.209 1.520 30 40 ADEB C1=C\C[C@H]2O[C@@H]2C[C@@H]2O[C@H]2C/1 101051152 PNZQGPVRPNZJNS-QYJBZWDFSA-N 152.193 1.261 30 40 ADEB C/C=C\C=C1/OC(C)=C(C(C)=O)C1=O 104205485 IEASNDUVZHQRBP-WXOLFVLTSA-N 192.214 1.909 30 40 ADEB C#Cc1cccc(OCC(C)=O)c1 199731658 UNUFJQBRUDXSCS-UHFFFAOYSA-N 174.199 1.636 30 40 ADEB N#CCCCCCCC(N)=O 1654077 REXSFGZSSCGJTN-UHFFFAOYSA-N 154.213 1.336 30 40 ADEB N#C[C@@H]1CC(F)(F)C1(F)F 2168358 GSOKLACBKZQEAW-VKHMYHEASA-N 153.078 1.800 30 40 ADEB in-vitro COc1ccc(/C=[N+](\C)[O-])c(OC)c1 15780075 WROJOHISQANOKD-YRNVUSSQSA-N 195.218 1.263 30 40 ADEB O=C(NO)c1c(F)cccc1Cl 19484572 PAKIOYAFKPVVRT-UHFFFAOYSA-N 189.573 1.598 30 40 ADEB N#Cc1ccc(CN)c(F)c1 19502678 YOPZVUBFUQTUKA-UHFFFAOYSA-N 150.156 1.156 30 40 ADEB in-vitro C=CCc1ccccn1 19801720 LIPRUDRQZVPYCL-UHFFFAOYSA-N 119.167 1.810 30 40 ADEB COc1cc(C#N)cc(OC)c1C 30714947 HFHIBMHYRZVGJA-UHFFFAOYSA-N 177.203 1.884 30 40 ADEB CCc1ccc(C#CCO)cc1 37470704 FLMHMSDRESJOIB-UHFFFAOYSA-N 160.216 1.593 30 40 ADEB COCCC1(C=O)CCC1 95347744 BSFIBIXKRUIEAD-UHFFFAOYSA-N 142.198 1.392 30 40 ADEB CN(C)CC#Cc1cc(F)cc(F)c1 95631900 XJOZGJAAEBYBPK-UHFFFAOYSA-N 195.212 1.878 30 40 ADEB Cc1c([N+](=O)[O-])cnc(Cl)c1C#N 96517492 POUPSCDVHWMLNL-UHFFFAOYSA-N 197.581 1.823 30 40 ADEB N#C[C@@H](CO)C1CCCC1 96526825 OWXYWKLGLYGLSH-QMMMGPOBSA-N 139.198 1.309 30 40 ADEB O=C1C=CC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]12 100078038 FQLRTGXTYFCECH-QPYBSBGSSA-N 174.199 1.133 30 40 ADEB CNc1ccc(C#N)c(C(=O)OC)c1 169801086 ZMQQURBJEPIVPX-UHFFFAOYSA-N 190.202 1.387 30 40 ADEB CCCc1c(N)cc(C#N)n1CC 225851064 NXFVRGMISZVREL-UHFFFAOYSA-N 177.251 1.914 30 40 ADEB CC(C)CN1CC[C@@H]2O[C@H]2C1 242437537 CEXPERKAJSKMIM-IUCAKERBSA-N 155.241 1.116 30 40 ADEB CCC(=O)/C=C(\O)c1ccncc1 408751550 XJAKANBHMQEQGL-YFHOEESVSA-N 177.203 1.960 30 40 ADEB CCOC(=O)C1(C)CC(C#N)C1 584600734 ZWDIHYQUPIBBKB-UHFFFAOYSA-N 167.208 1.489 30 40 ADEB C=CCOc1c(C=O)c(C)nn1C 2567158 GFKFRBJZBNPZOI-UHFFFAOYSA-N 180.207 1.106 30 40 ADEB in-vitro O=C[C@H]1COc2ccccc2O1 3652029 TVBNTFVSONEKOU-ZETCQYMHSA-N 164.160 1.025 30 40 ADEB C=C[C@](C)(O)CC[C@H]1OC1(C)C 4532782 SATQWIIUJKWZNO-SCZZXKLOSA-N 170.252 1.881 30 40 ADEB biogenic,in-vitro C=CCN1C[C@H](C)/C(=N\O)C[C@@H]1C 4765253 VTPHNNZBUNFVAD-UXOBFIJVSA-N 182.267 1.733 30 40 ADEB C=CCNC(=S)N1CCCC[C@@H]1C 6795651 GRTKEVYYYVTNIM-VIFPVBQESA-N 198.335 1.921 30 40 ADEB C#CCNC(=O)c1ccc(Cl)s1 8678595 XIPRERXNTBUHLO-UHFFFAOYSA-N 199.662 1.765 30 40 ADEB C/C(=N\N(C)C)c1ccccc1 16978652 KGSVQMBEBWYNLB-PKNBQFBNSA-N 162.236 1.972 30 40 ADEB CCOc1ccccc1OC[C@@H]1CO1 19515275 DJOGZXNBSUIGKG-VIFPVBQESA-N 194.230 1.863 30 40 ADEB in-vitro OCCCN=C1CCCCC1 31687865 IKMCSMDJOQVPFU-UHFFFAOYSA-N 155.241 1.774 30 40 ADEB in-vitro Cc1cc(C#CCO)ccc1F 37470461 GDGXXOQVTJCWNT-UHFFFAOYSA-N 164.179 1.478 30 40 ADEB CCCCC#CC(C)(C)O 39074074 GVCJLTJIXQROOE-UHFFFAOYSA-N 140.226 1.951 30 40 ADEB CC(C)CCn1ncc(C#N)c1N 39116759 UXCZNWQQHCPNKL-UHFFFAOYSA-N 178.239 1.383 30 40 ADEB in-vitro O=CCc1c(F)cc(F)cc1F 43502334 FHVNVODIGXAGOT-UHFFFAOYSA-N 174.121 1.845 30 40 ADEB C=CC1(N)CCCC1 59357016 VDFOZBKJGIZQHR-UHFFFAOYSA-N 111.188 1.444 30 40 ADEB COc1ncc(F)cc1C#N 66322860 AFGMPWTXHJNZNP-UHFFFAOYSA-N 152.128 1.101 30 40 ADEB C=C(CC)[C@H](C)N 72207786 DVPIGELGCAUTEZ-LURJTMIESA-N 99.177 1.300 30 40 ADEB N#Cc1c(F)ccc(C(=O)O)c1F 75927060 JCPGMDKZYAHBAC-UHFFFAOYSA-N 183.113 1.535 30 40 ADEB N#C[C@@H](/N=N\c1ccccc1)C(N)=O 100435728 ITCMBSPLLVBGBV-HFNCJKPHSA-N 188.190 1.148 30 40 ADEB Cc1ccc(C(=O)CC=O)o1 100864904 DOIIUIFNHDSREA-UHFFFAOYSA-N 152.149 1.360 30 40 ADEB NN=C1[C@@H]2CCC[C@@H]1CC(C(=O)O)C2 103709313 CLMRIAFYVGCBCH-GCJDJSOWSA-N 196.250 1.212 30 40 ADEB O/N=C1/C=C/C(=N/O)c2ccccc21 104183434 NNQLCSNXVLMPOX-HWAYABPNSA-N 188.186 1.613 30 40 ADEB C=C[C@H](C)N1CCC1 150221285 HLVBPCDMSGYREJ-ZETCQYMHSA-N 111.188 1.267 30 40 ADEB N#CCc1ccc(NN)cc1 1711379 IXAYDTXYULYNHN-UHFFFAOYSA-N 147.181 1.038 30 40 ADEB in-vitro CC/C=C/CCC=O 1999333 VVGOCOMZRGWHPI-ONEGZZNKSA-N 112.172 1.932 30 40 ADEB C#C[C@](C)(O)CCCCC 2390317 ZBDMJPAJZFSKPR-VIFPVBQESA-N 140.226 1.951 30 40 ADEB C=C[C@@H](C)[C@@H](C)O 2508062 COIPQIFWUIDWLU-PHDIDXHHSA-N 100.161 1.189 30 40 ADEB N#CC1(C(=O)Nc2ccccc2)CC1 28899316 ORVGHXVILLVNBZ-UHFFFAOYSA-N 186.214 1.929 30 40 ADEB N#Cc1nc2[nH]ccc2cc1F 44712718 WLQQBUDJBHLKML-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB in-vitro COc1ccc(C(=O)C[N+](=O)[O-])cc1 100023551 KOQPBLSLOXRDCQ-UHFFFAOYSA-N 195.174 1.155 30 40 ADEB O/N=C/c1scc2c1OCCO2 675047425 QWTDGUPFHFHQOT-FPYGCLRLSA-N 185.204 1.327 30 40 ADEB Fc1ccccc1/C=N/n1cnnc1 494767 DACQSBICSOCPMJ-WLRTZDKTSA-N 190.181 1.299 30 40 ADEB C=CC[C@H](C)OC(=O)CC(C)=O 1716805 SDCBFSMYFGTQCW-QMMMGPOBSA-N 170.208 1.473 30 40 ADEB COc1ccc(/C(C)=N/N)cc1 4802287 ADNJIMDVLSCPOA-YRNVUSSQSA-N 164.208 1.378 30 40 ADEB N#Cc1cc(F)c(C#N)cc1F 6091086 XYFQWMPHYSQURI-UHFFFAOYSA-N 164.114 1.708 30 40 ADEB C#CCNC(=O)c1cccc(Cl)c1 13020629 RZEQIPJUDQMGHF-UHFFFAOYSA-N 193.633 1.703 30 40 ADEB C=CCn1nccc1Br 38338774 KGMCXJQQMZHLDH-UHFFFAOYSA-N 187.040 1.832 30 40 ADEB Cc1cccc(NN=C(C#N)C#N)c1 39414003 ODOMGZWSJAUDRK-UHFFFAOYSA-N 184.202 1.810 30 40 ADEB C#CCn1c(=O)ccc2cc(N)ccc21 77007221 MQFOJJMSKSJEGS-UHFFFAOYSA-N 198.225 1.217 30 40 ADEB N#CCCC1CCNCC1 84233275 FMMPVDDPNWRDDI-UHFFFAOYSA-N 138.214 1.290 30 40 ADEB CCc1nn(C(C)C)c(N)c1C#N 87503507 AUFOVXZJMUDKJU-UHFFFAOYSA-N 178.239 1.480 30 40 ADEB Cc1cc(Cl)nn1CC#N 95094224 DTXMLBDGMNHMFV-UHFFFAOYSA-N 155.588 1.369 30 40 ADEB C[C@H](O)C#Cc1ccc(N(C)C)cc1 95633004 YJUAFIUSDJEBKM-JTQLQIEISA-N 189.258 1.485 30 40 ADEB O=CC1C[C@@H]2[C@@H](C1)C2(F)F 100209144 FDNVNXMDRNDLMG-PHDIDXHHSA-N 146.136 1.477 30 40 ADEB CC[C@@H]1CC(=O)C=C(C)[C@H]1C(=O)OC 100669634 UHDYUNQYIXKWGE-PSASIEDQSA-N 196.246 1.721 30 40 ADEB C=C[C@@]1(O)Cc2ccccc2C1=O 336247 RERCAPBHPOJPPO-LLVKDONJSA-N 174.199 1.343 30 40 ADEB CCO[C@@H]1C(=O)C=CO[C@@H]1C(C)C 1585194 USMRDFLYZCJCKX-NXEZZACHSA-N 184.235 1.529 30 40 ADEB CSC1=CC(=O)C=C(C)C1=O 1708825 VJQPUQXQVMTSLR-UHFFFAOYSA-N 168.217 1.331 30 40 ADEB CCC[C@](F)(C#N)C(=O)OCC 1736177 YMMDHWDEHQCMOH-QMMMGPOBSA-N 173.187 1.581 30 40 ADEB CCc1ccc(CC=O)cc1 5956360 PWBRLMKOCGLZAH-UHFFFAOYSA-N 148.205 1.990 30 40 ADEB N/C(Cc1ccc(F)cc1F)=N\O 6453297 AVFVJSDKHZFFPM-UHFFFAOYSA-N 186.161 1.254 30 40 ADEB C=C(COC(=O)/C=C\C)C(=O)OCC 17126100 SXOSGKPKNFWACX-XQRVVYSFSA-N 198.218 1.225 30 40 ADEB C#CCNC(=O)Nc1ccccc1 32759224 LPMOFOYPMBQANL-UHFFFAOYSA-N 174.203 1.441 30 40 ADEB in-vitro COc1ccc(C#N)nc1C 39050609 JVXQUSOVOFRRLL-UHFFFAOYSA-N 148.165 1.270 30 40 ADEB Cc1nc(NC2CC2)ccc1/C=N/O 72224842 GMXDJTAOGNFLMK-IZZDOVSWSA-N 191.234 1.772 30 40 ADEB N#C[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C#N 100435032 XNFWRFPWBZBKIW-AATLWQCWSA-N 158.204 1.862 30 40 ADEB O=C(/C=N/O)c1ccccc1[N+](=O)[O-] 104074564 TZHGAMLYEAQWJC-WEVVVXLNSA-N 194.146 1.238 30 40 ADEB N#CC(C#N)[C@@H]1C=C/C(=N\O)C1 104213038 HGAWJVMCODLPKZ-GKORGUPXSA-N 161.164 1.056 30 40 ADEB N#Cc1nccnc1-c1ccco1 215679451 WYOZIUKBEBLKPU-UHFFFAOYSA-N 171.159 1.608 30 40 ADEB C=CC[C@]1(CO)CCCC[C@@H]1O 1702406 OFRDPGRMWYUHMS-VHSXEESVSA-N 170.252 1.476 30 40 ADEB CCn1nccc1C(=O)/C=C/N(C)C 2537001 KYSGYYQHUDSGOA-SOFGYWHQSA-N 193.250 1.161 30 40 ADEB C1CCC(=NOC[C@H]2CO2)C1 22115806 ZGWFBWWLSCTPRG-MRVPVSSYSA-N 155.197 1.332 30 40 ADEB N#Cc1cscc1C(=O)O 39066338 CGTPGBPWMGOBEY-UHFFFAOYSA-N 153.162 1.318 30 40 ADEB in-vitro CC(C)CCNC(=O)C1(C#N)CC1 87671566 PQOOMDCDCJLDHA-UHFFFAOYSA-N 180.251 1.452 30 40 ADEB COC(C/N=C/c1ccccc1)OC 100126827 BLRLENKSGYQRKH-XYOKQWHBSA-N 193.246 1.724 30 40 ADEB C=CCNc1ncnc2cnccc12 1565522545 SYYVYXHFZBAONI-UHFFFAOYSA-N 186.218 1.623 30 40 ADEB CCCCCCOC[C@H]1CO1 1730919 JPEGUDKOYOIOOP-VIFPVBQESA-N 158.241 1.982 30 40 ADEB CC[C@@H](C)CC#N 2578939 MMRQLDRBAXLMRH-ZCFIWIBFSA-N 97.161 1.946 30 40 ADEB N=C(N)/N=C/c1cccs1 16430445 RRAAGFWSEOWUQW-RUDMXATFSA-N 153.210 1.060 30 40 ADEB N#CCCOC(=O)c1ccc(O)cc1 19075457 IBUXCPXHCBQFMQ-UHFFFAOYSA-N 191.186 1.463 30 40 ADEB CC[C@H]1C[C@@H](C=O)CCO1 45793400 DQXINEAFJDSPDD-YUMQZZPRSA-N 142.198 1.391 30 40 ADEB N#Cc1cnc2ccc(F)cn12 89201945 HTYMSLNVCBNCSJ-UHFFFAOYSA-N 161.139 1.345 30 40 ADEB CC1=NOC(=O)/C1=C/c1ccco1 100104667 WIRCIOXBGIZUCD-VMPITWQZSA-N 177.159 1.596 30 40 ADEB N#Cc1cc(C=O)cn1-c1cccnc1 225299396 RGIRZFVRBXJBOE-UHFFFAOYSA-N 197.197 1.556 30 40 ADEB C#C[C@@H]1CCO[C@@H]1C(F)(F)F 575424089 VKQYPQNAMKEUJL-RITPCOANSA-N 164.126 1.587 30 40 ADEB CCN/C=C1/CCCCC1=O 4262728 NEYGUSWXZAVAAF-FPLPWBNLSA-N 153.225 1.623 30 40 ADEB CO/N=C(/C)C(=O)c1ccccc1 5412614 LGOOVVPEMVHKFZ-FLIBITNWSA-N 177.203 1.892 30 40 ADEB C=CCN(CC=C)CCN1CCCC1 19365085 VSGVBKFVPWKXPQ-UHFFFAOYSA-N 194.322 1.756 30 40 ADEB C[C@@](N)(C#N)CCc1ccccc1 22171118 JMCYTAOQUAUQGB-NSHDSACASA-N 174.247 1.860 30 40 ADEB in-vitro NCCC/C(=N/O)c1cccs1 36048086 CMXNBTQRAUYKEZ-YFHOEESVSA-N 184.264 1.665 30 40 ADEB C=C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1C=C 36404533 AUSCOWHRXXYTPI-YIZRAAEISA-N 184.235 1.239 30 40 ADEB C=CCC[C@H](C)C(=O)O 39184555 SXUXAXVRKXYXQZ-LURJTMIESA-N 128.171 1.673 30 40 ADEB COC(=O)c1ccc(C#N)cc1C#N 77011424 BFYWDZMBOCCUIO-UHFFFAOYSA-N 186.170 1.217 30 40 ADEB C=C(Cl)Cn1cc(C#N)cn1 96528136 SYGYMOIJAJHGCG-UHFFFAOYSA-N 167.599 1.507 30 40 ADEB C/C(=N\O)c1ccc([N+](=O)[O-])s1 4789985 XXGKXJQSNNFWRU-QPJJXVBHSA-N 186.192 1.855 30 40 ADEB C=CCNC(=O)c1cccc(C)c1 5547951 KULOPHFNMKJFRO-UHFFFAOYSA-N 175.231 1.911 30 40 ADEB C/C(=N\O)c1sc(C)nc1C 12016241 DIPWSCBGTZZHJI-WEVVVXLNSA-N 170.237 1.958 30 40 ADEB Cc1cc(N(C)N)nc(Cl)c1C#N 12446161 MMVGREKVUHYKBA-UHFFFAOYSA-N 196.641 1.225 30 40 ADEB C=CC[C@H](N)CC 42395265 NENBPVJEHWLNLP-ZCFIWIBFSA-N 99.177 1.300 30 40 ADEB in-vitro C#C[C@@](C)(O)[C@H]1C[C@H]2C=C[C@H]1C2 100016569 FNQWHJAPJGOWMA-XWLWVQCSSA-N 162.232 1.583 30 40 ADEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NO)C2 217593475 IHDMZSBVTUDDQH-KWQFWETISA-N 195.262 1.874 30 40 ADEB COCCn1c(C)cc(C#N)c1C 217934790 UWOIYPLVWVIUMS-UHFFFAOYSA-N 178.235 1.623 30 40 ADEB CC(C)(NO)/C(=N/O)c1ccccn1 370687 GETGXFNGHOIABB-DHZHZOJOSA-N 195.222 1.017 30 40 ADEB N#C[C@H](c1ccccc1)[N+](=O)[O-] 1764709 DBMPHBQSQZZRDP-MRVPVSSYSA-N 162.148 1.528 30 40 ADEB COC(=O)C#Cc1ccc(F)c(C)c1 70835433 LUQJVBFSHSSNHX-UHFFFAOYSA-N 192.189 1.659 30 40 ADEB N#Cc1ccc(Br)c(N)n1 95929530 GXAKQAILALAUHT-UHFFFAOYSA-N 198.023 1.298 30 40 ADEB CC(=O)Nc1sc(C)cc1C#N 339064 DPXKQHBNFLGLRV-UHFFFAOYSA-N 180.232 1.887 30 40 ADEB O=CCCCCCCC(=O)O 1845538 UEXYJHLCLUYOFA-UHFFFAOYSA-N 158.197 1.611 30 40 ADEB C=CCNC(=O)C#Cc1ccccc1 3618360 AVRJMTXDTRBUJY-UHFFFAOYSA-N 185.226 1.340 30 40 ADEB CCC1=C(O)C(=O)C(C)(C)C1=O 5478808 RKEPXEBBVWJMQV-UHFFFAOYSA-N 168.192 1.387 30 40 ADEB N#Cc1cccc2c(C(=O)O)c[nH]c12 26894685 ZADAEINCNCNJPT-UHFFFAOYSA-N 186.170 1.738 30 40 ADEB C#CCOCc1ccc(OC)cc1 34589449 LYMNVTPWRJLPGV-UHFFFAOYSA-N 176.215 1.845 30 40 ADEB C=C(C)C(=O)OCC1(CC)COC1 38312473 RSHKWPIEJYAPCL-UHFFFAOYSA-N 184.235 1.532 30 40 ADEB CC(C)(C)C/C(N)=N/O 80493305 NUVUYAGKANIOPX-UHFFFAOYSA-N 130.191 1.169 30 40 ADEB N#Cc1cccc2c1OCC2 83267965 APIKZMSFECOLHI-UHFFFAOYSA-N 145.161 1.493 30 40 ADEB CC(C)[C@@H]1CCCCN1C[C@H]1CO1 242649330 SBHSAOHTBRBYPS-QWRGUYRKSA-N 183.295 1.896 30 40 ADEB N#CC1(C#N)C(C2CC2)C1(C#N)C#N 1638496 BEYASNPXTRCZSY-UHFFFAOYSA-N 182.186 1.093 30 40 ADEB CC(=O)N[C@H](C#N)c1ccccc1 3844113 MBNOLOZOQWTWLI-SNVBAGLBSA-N 174.203 1.387 30 40 ADEB C=C1C(=O)O[C@]2(C)[C@@H]3CC[C@@H](C3)[C@H]12 5370966 SDEVQQAGBWZTRK-QCBRBAQYSA-N 178.231 1.904 30 40 ADEB C=C[C@@H](C)n1ccnc1 5503517 PXCBDUXMKGCEOG-SSDOTTSWSA-N 122.171 1.630 30 40 ADEB N#Cc1cnn(CC(F)(F)F)c1 40544239 LLAPTZUNRCHLCW-UHFFFAOYSA-N 175.113 1.317 30 40 ADEB in-vitro C#Cc1ccc(NC(C)=O)cc1 73224461 HZEDCCWIEHFCPL-UHFFFAOYSA-N 159.188 1.626 30 40 ADEB CC1=C(O)C(=O)c2ccccc2C1=O 1936 LULCPJWUGUVEFU-UHFFFAOYSA-N 188.182 1.898 30 40 ADEB in-vitro c1csc(C/N=C2\NCCS2)c1 8514695 GCBVXRLGGRNSHB-UHFFFAOYSA-N 198.316 1.941 30 40 ADEB C=C(C)c1cc(C(=O)OCC)no1 15081422 MACXZPCYSWLDIU-UHFFFAOYSA-N 181.191 1.884 30 40 ADEB CCCC/C(C)=N\NC(N)=S 17193002 XXTYEHAVDCMHGU-TWGQIWQCSA-N 173.285 1.386 30 40 ADEB N/C(S)=N/N=C\c1ccccc1 19912120 UYHCMAZIKNVDSX-POHAHGRESA-N 179.248 1.265 30 40 ADEB COc1nccc(F)c1C#N 260381237 FUBAYLGYKCOOKJ-UHFFFAOYSA-N 152.128 1.101 30 40 ADEB N#CC[C@@H]1NC(=O)c2ccccc21 3163044 WJMDYOGVNDVDNC-VIFPVBQESA-N 172.187 1.385 30 40 ADEB C[C@H](C#N)Oc1ccccc1 11834606 MBVIMYRMRHPFKN-MRVPVSSYSA-N 147.177 1.977 30 40 ADEB in-vitro COc1cccc(C[C@H]2CO2)c1 12371569 QIRCLNOOFJHRDJ-JTQLQIEISA-N 164.204 1.637 30 40 ADEB C=C[C@](C)(O)CC/C=C(\C)CO 13541563 NSMIMJYEKVSYMT-ZKXNXJMVSA-N 170.252 1.642 30 40 ADEB biogenic,in-vitro O=C[C@]1(c2ccc(F)cc2)CCOC1 19093061 FMKGNBPMWWCKQY-LLVKDONJSA-N 194.205 1.683 30 40 ADEB O/N=C1\CC[C@@H]2C[C@@H]1CC/C2=N\O 102973038 WFJAJTJCXAZKKE-NSUHRVIFSA-N 182.223 1.857 30 40 ADEB C[N+](C)(C)/N=C1/C[C@@H]2CC[C@@H]1C2 104082080 HYAHWGQEAMBBNM-YLARODJSSA-N 167.276 1.869 30 40 ADEB CC(C)C[C@H]1CO1 1598469 YXIOECOAAMLHPG-LURJTMIESA-N 100.161 1.431 30 40 ADEB CCC#C[C@H](O)CC 2390327 FMOKAMXPKGORIR-SSDOTTSWSA-N 112.172 1.171 30 40 ADEB C/C(=N\O)[C@](C)(O)C(C)(C)C 12417516 QGRRJPVHBNXKQB-CYXIBPNKSA-N 159.229 1.634 30 40 ADEB CCOc1cc(/C=N/O)ccc1O 13914047 AZAMLLOELYKGDG-UXBLZVDNSA-N 181.191 1.599 30 40 ADEB C[C@H](Oc1cccc(C#N)c1)C(=O)O 19274085 ZFWVOQTUWNNAIQ-ZETCQYMHSA-N 191.186 1.410 30 40 ADEB in-vitro COCCNCc1ccc(C#N)cc1 19881446 OOTDDGILEBSZQG-UHFFFAOYSA-N 190.246 1.294 30 40 ADEB in-vitro C=C(CO)[C@@H]1CC[C@@H](C)C[C@H]1O 34212898 IIGYJFDUYITWFW-FKTZTGRPSA-N 170.252 1.332 30 40 ADEB O=CCC1CCC2(CC1)OCCO2 96034559 LODLYOQTRWAREB-UHFFFAOYSA-N 184.235 1.509 30 40 ADEB in-vitro C#Cc1cn(CC)nc1C(=O)OCC 685936775 XUGDWVLVXHXHSW-UHFFFAOYSA-N 192.218 1.061 30 40 ADEB C=CCOCO[C@@H](C)C(=O)OCC 1705962 LXOXDFZXGHISSN-QMMMGPOBSA-N 188.223 1.115 30 40 ADEB C[C@@](O)(C#C[C@@](C)(O)C1CC1)C1CC1 1715177 SITNYJAYXKCBFH-VXGBXAGGSA-N 194.274 1.312 30 40 ADEB CSC(C)(C)C=O 5439932 DIPLXSBTYRDLGV-UHFFFAOYSA-N 118.201 1.327 30 40 ADEB N#CCc1ccc(CO)cc1 34596306 VLWFTSRLCNJFAE-UHFFFAOYSA-N 147.177 1.245 30 40 ADEB in-vitro N#CC1CCN(c2ccncc2)CC1 84324859 RDGPCBQPYJDZBA-UHFFFAOYSA-N 187.246 1.822 30 40 ADEB CC(=O)[C@@H](C#N)c1ccccc1N 95611367 LMRYHJVEAGTGMQ-SECBINFHSA-N 174.203 1.465 30 40 ADEB C/C(=N/O)c1cscn1 95704689 YFQLOVCNGQOSHY-DAXSKMNVSA-N 142.183 1.341 30 40 ADEB CCN1C[C@H](C#N)Oc2ccccc21 96509744 DRSZNHKBEQOGGJ-VIFPVBQESA-N 188.230 1.797 30 40 ADEB C/C(=N\CC(=O)O)c1ccccc1 100136481 HOWNYMIEBNTOBI-DHZHZOJOSA-N 177.203 1.580 30 40 ADEB in-vitro COCCc1ccc(C#N)n1C 226030118 LDKCRZJOSLJZBY-UHFFFAOYSA-N 164.208 1.086 30 40 ADEB C[C@@H](OCC1CC1)[C@@H]1CO1 256052443 NIWUUJNEZNOKIU-SVRRBLITSA-N 142.198 1.200 30 40 ADEB Cc1ccc(/C=[N+](/C)[O-])cc1 169135 QZJWIZSRELSJQP-YFHOEESVSA-N 149.193 1.554 30 40 ADEB in-vitro C=CCOC[C@@H]1COC(C)(C)O1 2144180 KDHJNSAZMYPQKD-MRVPVSSYSA-N 172.224 1.341 30 40 ADEB CC#C[C@](C)(O)C(C)C 3848398 FJSWYECSNJBPHK-QMMMGPOBSA-N 126.199 1.417 30 40 ADEB C#Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5003083 HYLBEERDNJMUIY-UHFFFAOYSA-N 192.130 1.484 30 40 ADEB C1C[C@@H]2C[C@H]1[C@]13O[C@H]1C[C@@H]1O[C@]123 5551169 OUBXHELIHFNQBR-COQVWMOOSA-N 164.204 1.095 30 40 ADEB Cc1nccn1-c1ccc(C#N)cn1 19483880 GDFVBYZMAKPAEM-UHFFFAOYSA-N 184.202 1.447 30 40 ADEB in-vitro N#CCNC1CCCCCC1 37389714 VEUMZEMXAWJULL-UHFFFAOYSA-N 152.241 1.822 30 40 ADEB in-vitro COc1ccc(C#CCO)cc1F 37470666 JDFSYUPMGPHLGR-UHFFFAOYSA-N 180.178 1.178 30 40 ADEB CCCC(=O)Nc1[nH]ncc1C#N 39138942 CTMXKYCIVVPLCY-UHFFFAOYSA-N 178.195 1.020 30 40 ADEB N#CC1(c2ncccn2)CC1 95094280 BOQVIWFKURNABY-UHFFFAOYSA-N 145.165 1.032 30 40 ADEB O/N=C1/Cc2ccccc21 100356389 OVIYFIMFUZOTLR-HJWRWDBZSA-N 133.150 1.421 30 40 ADEB C#C[C@H](O)c1ccccc1O 140139201 ZGEVEJIVAMKDIG-QMMMGPOBSA-N 148.161 1.059 30 40 ADEB CCC1(C(=O)O)CCC(=NO)CC1 217635622 SVCXHKLTFFEEMH-UHFFFAOYSA-N 185.223 1.872 30 40 ADEB C[C@H](OCC1CC1)[C@H]1CO1 256052442 NIWUUJNEZNOKIU-POYBYMJQSA-N 142.198 1.200 30 40 ADEB Cc1n[nH]c(C)c1CCC#N 2525587 HWARXVHMHNEVQG-UHFFFAOYSA-N 149.197 1.483 30 40 ADEB C/C(=N/O)c1cc(O)ccc1O 5370716 QIXQBIKGARTNDN-UITAMQMPSA-N 167.164 1.296 30 40 ADEB CCCCOCCOC[C@H]1CO1 5821461 ACBFXJILDVSGGU-VIFPVBQESA-N 174.240 1.219 30 40 ADEB C=CCNC(=O)N[C@H](C)CC 13745897 WELISMSIRFFALP-SSDOTTSWSA-N 156.229 1.270 30 40 ADEB O=C(O)c1ccc(/N=C\[C@H]2CO2)cc1 17126106 WEGIASLPACOVSN-BVBCSLMJSA-N 191.186 1.486 30 40 ADEB C[C@H](O)C#Cc1cccc(F)c1 22203232 CHYBXRHKOXROOO-QMMMGPOBSA-N 164.179 1.558 30 40 ADEB CN(C)/C=C/C(=O)c1ccc[nH]1 31776026 ZUGJFOJTTVJNQE-FNORWQNLSA-N 164.208 1.273 30 40 ADEB CNC/C=C/C#CC(C)(C)C 39640535 XQRHBYHDDOJZTM-FNORWQNLSA-N 151.253 1.812 30 40 ADEB N#Cc1ccccc1-c1ccn[nH]1 82854325 KRAWAGMBRSAXDJ-UHFFFAOYSA-N 169.187 1.948 30 40 ADEB CC[C@]1(C(C)C)O[C@H]1C(=O)OC 84324373 MEIMZNNNRFZQOT-IONNQARKSA-N 172.224 1.363 30 40 ADEB C#Cc1ccc(C2OCCO2)s1 85397223 KKYUKBKZKWXYCX-UHFFFAOYSA-N 180.228 1.775 30 40 ADEB Cc1ccc([C@@H]2CNC[C@@H]2C#N)o1 238522290 PPIOBZZYESYKSB-DTWKUNHWSA-N 176.219 1.415 30 40 ADEB C#Cc1cnn(CC2CCOCC2)c1 585143002 MONJWJRMNYFTHJ-UHFFFAOYSA-N 190.246 1.291 30 40 ADEB C=CCOC[C@H](O)CN1CCCCC1 2032505 YGLGQFNJBQEGPJ-LLVKDONJSA-N 199.294 1.036 30 40 ADEB CC[C@@H]1CC(=O)C=C(C)[C@@H]1C(=O)OC 4729160 UHDYUNQYIXKWGE-SCZZXKLOSA-N 196.246 1.721 30 40 ADEB N#CC[C@@H]1CCCC[C@H]1O 5133984 GAFNITUKNVGWAR-JGVFFNPUSA-N 139.198 1.451 30 40 ADEB in-vitro C[C@H]1C[C@H](C)CN(CCC#N)C1 19507531 IQEZHJBCMSTCAW-UWVGGRQHSA-N 166.268 1.878 30 40 ADEB C=C(C(=O)O)C(=O)c1ccc(O)cc1 71611123 YASXTZFENFJJKU-UHFFFAOYSA-N 192.170 1.216 30 40 ADEB N#Cc1cc(Cl)c(O)cc1O 72219813 BWOMVRQNTHVTHF-UHFFFAOYSA-N 169.567 1.623 30 40 ADEB Cc1c[nH]c2ncc(C#N)cc12 82406065 IMUIIYOKOYDZSG-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB COc1cc(C#N)cc2[nH]c(=O)oc12 85412474 ZYMWJQINBFEONM-UHFFFAOYSA-N 190.158 1.001 30 40 ADEB Cc1nn(C(C)(C)C)c(N)c1C#N 478273 GKBHVBJQBYKUHL-UHFFFAOYSA-N 178.239 1.400 30 40 ADEB Cc1cc(=O)c(C#N)c(C)o1 1610975 QQHBFIQNQVTCHE-UHFFFAOYSA-N 149.149 1.128 30 40 ADEB C=CCOC(=O)C#CCCCC 1694321 BMCRDWGFPUWOSQ-UHFFFAOYSA-N 166.220 1.909 30 40 ADEB Cc1[nH]c(O)nc(=S)c1C#N 3888538 XFXJWXSWIRRHQW-UHFFFAOYSA-N 167.193 1.025 30 40 ADEB in-vitro CCn1cc(C(=O)CC#N)c(C)n1 4291002 JRKFADHZJKUUBY-UHFFFAOYSA-N 177.207 1.308 30 40 ADEB O=C1C=CC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 5185501 FQLRTGXTYFCECH-BJPCUFFRSA-N 174.199 1.133 30 40 ADEB CN(C)/N=C/[C@H]1CC=CCC1 5599635 CPVFIIFOTJXHAT-WKMLFNHBSA-N 152.241 1.890 30 40 ADEB O=C1C=C/C(=N/c2ccc(O)cc2)O1 16955547 QGYCSDIOFUZVTH-LUAWRHEFSA-N 189.170 1.535 30 40 ADEB ON=C1[C@H]2C=CC=C[C@@H]1C=C2 17060682 KQSOUIFCSWJPCB-OCAPTIKFSA-N 147.177 1.745 30 40 ADEB N#Cc1cccnc1OCC1CC1 19870788 TVSZEQWPVRJXIQ-UHFFFAOYSA-N 174.203 1.742 30 40 ADEB N#Cc1cc(C#N)c(F)cc1F 38292570 UAKXPKOAUDLYKN-UHFFFAOYSA-N 164.114 1.708 30 40 ADEB N#Cc1nccnc1OC1CCCC1 54379552 DWNMJYZDOMJULU-UHFFFAOYSA-N 189.218 1.670 30 40 ADEB C#CCCN1CCCC1 70159427 WFEOGMWEZOBOAI-UHFFFAOYSA-N 123.199 1.106 30 40 ADEB C/C=C\C(=O)OCCC#N 4933464 BJRFETUBPVMTNA-RQOWECAXSA-N 139.154 1.019 30 40 ADEB CCc1ccc([C@@H](N)C#N)cc1 19989172 WYIGXKOCXUIPMW-JTQLQIEISA-N 160.220 1.772 30 40 ADEB in-vitro COC(=O)C#Cc1cccc(Cl)c1 39203354 PTGOHFYICMWCAG-UHFFFAOYSA-N 194.617 1.865 30 40 ADEB C#Cc1ccn([C@@H](C)CC)n1 72339517 FYEHMORGWMGDKY-QMMMGPOBSA-N 148.209 1.835 30 40 ADEB Cc1[nH]c(=O)c(C#N)c2c1CCC2 82399443 KPKMQKOATGLSHP-UHFFFAOYSA-N 174.203 1.044 30 40 ADEB COC1(C#N)CCC1 85091150 DTJBZSFLHHEVDX-UHFFFAOYSA-N 111.144 1.079 30 40 ADEB in-vitro CC(C)c1nc(C#CC(=O)O)cs1 96525759 RCQIHZVJOFFVMG-UHFFFAOYSA-N 195.243 1.703 30 40 ADEB O=CCC(=O)c1c(F)cccc1F 101835596 CYHKTPHTNMHECB-UHFFFAOYSA-N 184.141 1.737 30 40 ADEB C#CCCC12OCC(C)(CO1)CO2 196559164 CMSNYEQKGOGGGU-UHFFFAOYSA-N 182.219 1.137 30 40 ADEB FC1=CC[C@@H]2C(=C1)O[C@H](F)[C@H]1O[C@@H]21 1083802367 RPKJYMMYLVFCML-WOPDXLMNSA-N 186.157 1.837 30 40 ADEB O=C[C@H]1C[C@H]2CC[C@@H]1C2 2584565 UAQYREPFSVCDHT-XLPZGREQSA-N 124.183 1.622 30 40 ADEB CC[C@@H](C)[C@@]1(C)O[C@H]1C(=O)OC 4577744 YXFJXZHEINXRQW-BKPPORCPSA-N 172.224 1.363 30 40 ADEB N#Cc1ccc2c(c1)CC[C@@H]2O 34307977 XWJWSNVCZKWXST-JTQLQIEISA-N 159.188 1.538 30 40 ADEB C#CC[C@@H]1CCCCN1 62772338 FTKJGWQYSGSAHA-MRVPVSSYSA-N 123.199 1.152 30 40 ADEB C[C@@H](C=O)CC1CCOCC1 82762791 KIVSSQATIPRDSY-MRVPVSSYSA-N 156.225 1.638 30 40 ADEB in-vitro N#CC[C@H](O)C1CCCC1 85878850 RNCFMUGYSVLAHZ-QMMMGPOBSA-N 139.198 1.451 30 40 ADEB C#CCN(C)C(=O)OC(C)(C)C 95774748 QVMLIHFGUIRVKU-UHFFFAOYSA-N 169.224 1.487 30 40 ADEB CCOc1ccccc1C(=O)CC=O 101835732 QARMZSBRWVYDTO-UHFFFAOYSA-N 192.214 1.857 30 40 ADEB O/N=C(Cl)/C(=N\O)c1ccccc1 102780205 FARFIAJORVWDPE-DEFDFUCDSA-N 198.609 1.891 30 40 ADEB ON=Cc1ccc(Br)o1 252440439 IFWZXDMZYQEEFZ-UHFFFAOYSA-N 189.996 1.850 30 40 ADEB CC1CCN(C[C@@H]2CO2)CC1 5066493 ZXECTFQQKBDZQX-SECBINFHSA-N 155.241 1.117 30 40 ADEB in-vitro CNc1nc(C)cc(C)c1C#N 32627626 QCHLKHPBQSTJKM-UHFFFAOYSA-N 161.208 1.612 30 40 ADEB in-vitro C/C=N/[S@@](=O)C(C)(C)C 34538681 SFPPCFXOSJAOKL-VPIOIWJLSA-N 147.243 1.539 30 40 ADEB CCCCNc1ncc(C#N)c(N)n1 35066949 KRWVVJOUEDSLPT-UHFFFAOYSA-N 191.238 1.142 30 40 ADEB Cc1cc(C#CCCO)ccc1F 37470463 QHWUOKGVDPFZPO-UHFFFAOYSA-N 178.206 1.868 30 40 ADEB C#Cc1cn(C)nc1C1CC1 72339683 PYJOLYLAMYJZAA-UHFFFAOYSA-N 146.193 1.279 30 40 ADEB N#Cc1nccn1CC[C@@H]1CCCO1 87342968 HREAOZAJQMGVMR-VIFPVBQESA-N 191.234 1.324 30 40 ADEB C#Cc1ccc(Br)nn1 95831400 BWWYPJJAGCIQLQ-UHFFFAOYSA-N 183.008 1.220 30 40 ADEB in-vitro CCO/C=N/c1ccncc1 97054066 LJAHNXHWRYCELC-JXMROGBWSA-N 150.181 1.778 30 40 ADEB in-vitro CCOC(=O)[C@@]1(C#N)C[C@@H]2CC[C@@H]1C2 104065318 WQWKWGUWASHGRZ-FXPVBKGRSA-N 193.246 1.879 30 40 ADEB C/C(=N/O)c1ccccc1NO 104078902 FUHDJYFMXBNJLZ-TWGQIWQCSA-N 166.180 1.686 30 40 ADEB N#C[C@H]1CNC[C@@H]1c1ccco1 238563069 PMZPTIWKADYAHB-YUMQZZPRSA-N 162.192 1.106 30 40 ADEB N#C[C@@H]1CCc2oncc2C1 259839599 PMCJHTQJIFNOAB-ZCFIWIBFSA-N 148.165 1.303 30 40 ADEB CC(C)(C#N)c1cc(N)ccn1 261507939 OAJWZRKXQJKDNX-UHFFFAOYSA-N 161.208 1.465 30 40 ADEB N#Cc1c[nH]c2cnc(F)cc12 953068379 IQCJDVHICMVJET-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB C#Cc1ccc(C(=O)OC)cc1F 1083816652 CCCQJMQBSVAEGO-UHFFFAOYSA-N 178.162 1.594 30 40 ADEB N#CCc1cccc(CC#N)c1F 141942 JUBROZINNOMDLD-UHFFFAOYSA-N 174.178 1.958 30 40 ADEB Oc1ccc([C@@H]2CO2)cc1 6093218 BZENRVUXKMEUBO-QMMMGPOBSA-N 136.150 1.464 30 40 ADEB in-vitro CC/N=C(\NCC)SCC#N 7787359 LHNSSSOJXGPCOV-UHFFFAOYSA-N 171.269 1.229 30 40 ADEB CC(C)CC/C(N)=N/O 19272552 CZLARMYIQLINDP-UHFFFAOYSA-N 130.191 1.169 30 40 ADEB in-vitro C#C[C@@H]1CCCC[C@@H]1O 35939977 KNVOCSQDAIHOPP-SFYZADRCSA-N 124.183 1.171 30 40 ADEB Cc1ccc(CC#N)c(C(=O)O)c1 57935768 LYBVAXQPUFFPSQ-UHFFFAOYSA-N 175.187 1.759 30 40 ADEB N#CCCCOc1ccccn1 68576473 GJZRKLRIRZHNCQ-UHFFFAOYSA-N 162.192 1.764 30 40 ADEB in-vitro C=CCC1(C(=O)O)CCNCC1 86336696 FMOHNFJKWOJTOF-UHFFFAOYSA-N 169.224 1.017 30 40 ADEB COCC#Cc1cc(Cl)ccn1 88364559 XEYHGKIDPNOPDX-UHFFFAOYSA-N 181.622 1.733 30 40 ADEB O=[N+]([O-])c1ccc(/C=N/O)cc1F 104478455 QLZZFSIOGCFDIU-RUDMXATFSA-N 184.126 1.542 30 40 ADEB N#CCC(=O)c1c(O)cccc1O 199557146 KXQCLSOSGRRIFY-UHFFFAOYSA-N 177.159 1.194 30 40 ADEB COc1ccc([C@@H]2CO2)cc1F 19476790 GFIMPLNCBXJOJS-VIFPVBQESA-N 168.167 1.906 30 40 ADEB in-vitro C=CCN(CC=C)CCC#N 20231296 NZUQFSRBXYIJOR-UHFFFAOYSA-N 150.225 1.574 30 40 ADEB Cc1cc(N)c(C#N)c(C)n1 35189569 FHZYXYYDXLXBAS-UHFFFAOYSA-N 147.181 1.152 30 40 ADEB C=CCNc1cccc(C)c1C(N)=O 75103420 UENYOPLYGCIQMR-UHFFFAOYSA-N 190.246 1.692 30 40 ADEB C[C@H]1CC[C@H](C#N)O1 88142963 UEAOJAJQUMKISH-NTSWFWBYSA-N 111.144 1.077 30 40 ADEB C[C@H](F)c1ncncc1C#N 95643281 FCDHRGKSQHCMCV-YFKPBYRVSA-N 151.144 1.379 30 40 ADEB O=[S@]1CC/C(=N\O)c2ccccc21 96901452 AJBLNDZWBXQAKI-AORWBKJGSA-N 195.243 1.376 30 40 ADEB C=CCOC(=O)[C@@H]1CC[C@H]2O[C@@H]2C1 100208667 WRGWYAZIVRHPFP-IWSPIJDZSA-N 182.219 1.283 30 40 ADEB CC(=O)O/C(C)=C(/C)C(C)=O 104175179 NIQBTDWZXCGVRD-ALCCZGGFSA-N 156.181 1.432 30 40 ADEB C=C(C)C(=O)OC[C@@H](C)F 199466242 SNSAVVYRBBASAQ-ZCFIWIBFSA-N 146.161 1.464 30 40 ADEB N#Cc1ccc(-c2ccccn2)nc1O 127997 SYIROVGISVODAH-UHFFFAOYSA-N 197.197 1.721 30 40 ADEB in-vitro C#CC(=O)Cc1ccccc1 34551941 WUZGMAXWGIRPRC-UHFFFAOYSA-N 144.173 1.431 30 40 ADEB in-vitro C#CCN1CCC(C)CC1 41635689 DKCIBPHGBBYNBA-UHFFFAOYSA-N 137.226 1.352 30 40 ADEB in-vitro O=CCC12CC(C1)C2 307026401 JSACPFWAGNVKKU-UHFFFAOYSA-N 110.156 1.376 30 40 ADEB N#Cc1ccc(OC[C@@H]2CCO2)nc1 1889065403 NPVSTEZWYFECAB-VIFPVBQESA-N 190.202 1.121 30 40 ADEB Cc1cc(O)nc(C(C#N)C#N)c1C#N 1505067 SNJXPHCXMVJWDF-UHFFFAOYSA-N 198.185 1.098 30 40 ADEB CC(C)[C@](C)(O)C#C[C@@](C)(O)C(C)C 1596809 CTTGTRXRTUKVEB-VXGBXAGGSA-N 198.306 1.804 30 40 ADEB N#C[C@@H]1CCCCO1 4404182 LNHZORZALMMUQW-LURJTMIESA-N 111.144 1.079 30 40 ADEB CC1(C)[C@@H]2CC[C@@]1(C#N)C(=O)C2 26441568 IQYBWXLEWKDOOH-GMSGAONNSA-N 163.220 1.905 30 40 ADEB C#CC(C)(C)N1CCCCC1 31636653 YNPOBLFYZJIKJW-UHFFFAOYSA-N 151.253 1.884 30 40 ADEB C=C[C@@H](C#N)O[C@@H](C)OCC 34111957 DKWKABSGUBNNFI-YUMQZZPRSA-N 155.197 1.464 30 40 ADEB C=CC[C@@H](O)c1ccccn1 39050235 CITJKEXGKDUPEL-SECBINFHSA-N 149.193 1.691 30 40 ADEB C=CCN1CCC[C@H](C(=O)OCC)C1 39985809 VBPPHAFRXRCDSE-JTQLQIEISA-N 197.278 1.448 30 40 ADEB C#Cc1cnc2c(NC(C)=O)cccn12 71256230 ZDIQPUMXPNYQMO-UHFFFAOYSA-N 199.213 1.274 30 40 ADEB O/N=C/c1ccc(Cl)nc1 71792983 SKZOLHQUVBPRFV-RUDMXATFSA-N 156.572 1.543 30 40 ADEB Cc1ccc(C(=O)NC[C@@H]2CO2)cc1 95096816 KPFFWKFQXBYFJJ-SNVBAGLBSA-N 191.230 1.124 30 40 ADEB C1C[C@@H]2C[C@@H]1[C@H]1O[C@H]21 100013615 OHNNZOOGWXZCPZ-DBRKOABJSA-N 110.156 1.184 30 40 ADEB Cc1nc(NN)c(C#N)c(C)c1Cl 104567863 MEWWIOBHIFTEBO-UHFFFAOYSA-N 196.641 1.509 30 40 ADEB CO/N=C1\C[C@@](C)(C(=O)O)C[C@@H]1C 217893192 ZDQLHPVCOKDRIT-OVQYHGPESA-N 185.223 1.510 30 40 ADEB C[C@@H](C#N)OC[C@@H](C)F 260964870 JKRFMOQSTKJADI-RITPCOANSA-N 131.150 1.273 30 40 ADEB N#C[C@H]1CNCC12CCCCC2 306900721 MIXBIBOLRNGTCH-VIFPVBQESA-N 164.252 1.680 30 40 ADEB N#CCc1ccccc1CC#N 392023 FWPFXBANOKKNBR-UHFFFAOYSA-N 156.188 1.819 30 40 ADEB in-vitro CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2 5415672 MFPCIFGOPFVBDU-RCZGIODUSA-N 183.251 1.634 30 40 ADEB COc1ccccc1[C@H](C#N)C(C)=O 8745744 GGRUMFZLJSHJFJ-SNVBAGLBSA-N 189.214 1.891 30 40 ADEB N#Cc1nc2ccccc2cc1O 14508050 HQMDFABEUPPGNK-UHFFFAOYSA-N 170.171 1.812 30 40 ADEB Cc1cc(N(C)C)ncc1C#N 15021792 FYIQJYDWMKHLCV-UHFFFAOYSA-N 161.208 1.328 30 40 ADEB O=C(NO)c1cc2ccccc2o1 19516982 NCMPGBVHILXLQL-UHFFFAOYSA-N 177.159 1.552 30 40 ADEB CC(C)(C)C#CC(=O)O 39310634 NAQCQFVKNLZQHE-UHFFFAOYSA-N 126.155 1.121 30 40 ADEB in-vitro C[C@@H](O)c1ccc(F)c(C#N)c1 75853320 IVGDYWMLQUVLCR-ZCFIWIBFSA-N 165.167 1.751 30 40 ADEB C=C[C@@H](N)c1ccccc1OC 83126247 LHCHYYIHARJJIL-SECBINFHSA-N 163.220 1.881 30 40 ADEB C=C[C@H](NC)C1CC1 83945857 GAGCFJKVOPKMJF-ZETCQYMHSA-N 111.188 1.170 30 40 ADEB CC[C@@H](O)C/N=C/c1ccccc1 212421151 GPRHCHKXFULBHF-OYGDSYQHSA-N 177.247 1.876 30 40 ADEB N#C[C@H]1CC(c2ccc(N)cc2)=NO1 217838769 VPJALPTVDNEVAZ-SECBINFHSA-N 187.202 1.285 30 40 ADEB Cc1ccccc1[C@@H]1CNC[C@@H]1C#N 238491177 RXDAAHFSLWKOBN-CMPLNLGQSA-N 186.258 1.822 30 40 ADEB N#CC1CC(C(F)F)C1 257826680 HETYNPWGMFJXJY-UHFFFAOYSA-N 131.125 1.801 30 40 ADEB CC[C@H]1C[C@H](CC(=O)NO)C1(C)C 5260014 GNHSELADFGFDLB-JGVFFNPUSA-N 185.267 1.954 30 40 ADEB CC(C)[C@H]1C[C@H](C#N)CCO1 39103224 UYOCZEVUQNFQHT-RKDXNWHRSA-N 153.225 1.961 30 40 ADEB N#Cc1ccnc2c(C=O)c[nH]c12 44713029 CPZVPCBCYHCOCY-UHFFFAOYSA-N 171.159 1.247 30 40 ADEB C=CCNC(=O)CN(C(C)C)C1CC1 69419897 XWOJRENMFSQUDY-UHFFFAOYSA-N 196.294 1.161 30 40 ADEB O=C1C=C(O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 239562602 FJTCWKUCNYGDQY-DWAQLAQLSA-N 162.188 1.449 30 40 ADEB C#Cc1cc(F)cc(C=O)c1 642887220 ZNCKVAITZKXJBP-UHFFFAOYSA-N 148.136 1.620 30 40 ADEB c1ccc2c(c1)C[C@@H]1O[C@H]21 1433172 UKGCFMYYDATGNN-DTWKUNHWSA-N 132.162 1.683 30 40 ADEB in-vitro CC#CN(CC)CC 1707066 RJSCZBRDRBIRHP-UHFFFAOYSA-N 111.188 1.309 30 40 ADEB C=CCNC(=S)N(CC=C)CC=C 2169057 ZHEVXOJWYZGAHS-UHFFFAOYSA-N 196.319 1.721 30 40 ADEB COc1ccc(C(C)=O)cc1CC#N 3338686 VPXDJSHZSNQEKJ-UHFFFAOYSA-N 189.214 1.964 30 40 ADEB in-vitro CC1(C)[C@H]2CC[C@]1(C(=O)O)/C(=N/O)C2 4137190 RUXKABJRHSLBTR-MTPPGBDRSA-N 197.234 1.728 30 40 ADEB COc1ccc2c(c1)OC[C@@H](C=O)C2 20442241 SMHWMSWJFUCXTG-MRVPVSSYSA-N 192.214 1.445 30 40 ADEB CCC(=O)[C@@H](C)C#N 36379436 DKQNLQUJEQFXBR-YFKPBYRVSA-N 111.144 1.125 30 40 ADEB CCOC(C#N)(OCC)OCC 36438076 TURPRFZSWNVZFH-UHFFFAOYSA-N 173.212 1.273 30 40 ADEB Cc1[nH]ccc1C#N 37624447 ZOAISSYFNQZAAW-UHFFFAOYSA-N 106.128 1.195 30 40 ADEB in-vitro C#CCOc1cc(F)cc(F)c1 54932291 ZOFTWFDLBJRYJI-UHFFFAOYSA-N 168.142 1.977 30 40 ADEB in-vitro N#Cc1ccn(CC(F)F)n1 72209451 VFDXINQYLMGHFR-UHFFFAOYSA-N 157.123 1.020 30 40 ADEB CCc1ccccc1NC(=O)/C=N\O 95857882 NHBQYDKOSSXFOC-XFFZJAGNSA-N 192.218 1.648 30 40 ADEB C=C1C(=O)[C@H]2CC[C@H]1C2 100019126 FNOOZJAPZFHNCW-BQBZGAKWSA-N 122.167 1.542 30 40 ADEB CN1c2ccccc2C[C@H]1C=O 197631727 XCUGQPGBPGIMKQ-VIFPVBQESA-N 161.204 1.246 30 40 ADEB CCn1cc(/C(C)=N/O)c(C)n1 4291339 FQLDKBZQXIEXLY-JXMROGBWSA-N 167.212 1.410 30 40 ADEB C[C@@H](C#N)c1ccccn1 15784407 QIFCCMQWTPKAJU-ZETCQYMHSA-N 132.166 1.709 30 40 ADEB C#CCNc1cccc(F)c1 38803886 ASLXFJJTWAQZLN-UHFFFAOYSA-N 149.168 1.871 30 40 ADEB COc1c(C)cccc1C#N 40545503 DNPZISSCLNWWSF-UHFFFAOYSA-N 147.177 1.875 30 40 ADEB O/N=C/c1ccc(=S)[nH]c1 72225667 PQWNJYJFJAUFIG-XBXARRHUSA-N 154.194 1.552 30 40 ADEB Cc1cc(F)ccc1C#C[C@H](C)O 95632309 GBCGJJHNLVPNHY-VIFPVBQESA-N 178.206 1.866 30 40 ADEB C/C(=N/O)C(=O)c1ccccc1 100030568 YPINLRNGSGGJJT-YFHOEESVSA-N 163.176 1.719 30 40 ADEB N#CCc1ccc(Cl)o1 213608083 LYPMBMSWFYGEQT-UHFFFAOYSA-N 141.557 1.999 30 40 ADEB Cc1cc([C@@H]2CO2)n(C(C)C)n1 217530612 QELBAOAJCXRFBX-VIFPVBQESA-N 166.224 1.844 30 40 ADEB COC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@H]2C#N 1857794624 FHCNTUMJRYXXPY-XFWSIPNHSA-N 193.246 1.735 30 40 ADEB C=C[C@@H](O)Cc1c(C)n[nH]c1C 492962 NVRICLQLNDQMPJ-MRVPVSSYSA-N 166.224 1.116 30 40 ADEB N#C[C@H]1C[C@]12COc1ccccc1C2=O 1391210 IVEMFZYSNHCBTF-PELKAZGASA-N 199.209 1.792 30 40 ADEB C/C(=N\O)c1nc2ccccc2n1C 4677925 RVQBDRBJSRUURF-KPKJPENVSA-N 189.218 1.772 30 40 ADEB Cc1nc([N+](=O)[O-])cn1CCC#N 15858172 DXHSGLFIHQQUIN-UHFFFAOYSA-N 180.167 1.013 30 40 ADEB in-vitro CC(C)(C)[C@@H]1C[C@@H]1C=O 34253042 RGFYOHJJQNWMNP-RNFRBKRXSA-N 126.199 1.868 30 40 ADEB C#CCOc1ccc(CCN)cc1 37720359 FLTIEIVNYBTONH-UHFFFAOYSA-N 175.231 1.200 30 40 ADEB in-vitro CCC(=O)C(C)(C)C=O 75523019 PVYBKZHBCCMBPS-UHFFFAOYSA-N 128.171 1.191 30 40 ADEB Oc1ccccc1[C@H]1CO1 77300815 YPHJTEHZGLJVJW-MRVPVSSYSA-N 136.150 1.464 30 40 ADEB in-vitro C#C[C@@H](N)c1ccccc1Cl 83946681 APFZCIZITVJMBT-SECBINFHSA-N 165.623 1.973 30 40 ADEB O=CC1C[C@H]2[C@H](C1)C2(F)F 100209149 FDNVNXMDRNDLMG-WDSKDSINSA-N 146.136 1.477 30 40 ADEB O/N=C1/[C@H]2C[C@@H]3C[C@@H]1[C@@H](O)[C@H](C3)C2 100897048 BXKSYBSFYXAENA-NGWOURIXSA-N 181.235 1.244 30 40 ADEB CCCO[C@H]1CCC[C@H]2O[C@H]12 104337632 IETAPGPPPCOHRQ-DJLDLDEBSA-N 156.225 1.733 30 40 ADEB O=C(O)[C@]12CC[C@H](C/C1=N\O)C2 217764548 DEDNFXSNQSQNEG-WWMXNTEHSA-N 169.180 1.091 30 40 ADEB CCOC(=O)[C@@]1(CC)OC1(C)C 2046228 RRJRTUBEPSUERK-SECBINFHSA-N 172.224 1.507 30 40 ADEB C/C=C/C=N/N(CC)CC 5432565 DJLGQXBRZAYBJR-NUXDXBQRSA-N 140.230 1.890 30 40 ADEB C#CCNC(=O)C1CCCCC1 12888383 KFHUKCQJJMYVPI-UHFFFAOYSA-N 165.236 1.316 30 40 ADEB COC(=O)CCCCCC=O 33506279 NJVFYRBRYZXABC-UHFFFAOYSA-N 158.197 1.309 30 40 ADEB Cc1ccc2c(c1)/C(=N/O)CCO2 41125634 SXHWTCXHCVTRTA-PKNBQFBNSA-N 177.203 1.956 30 40 ADEB ClC1([C@H]2CO2)CC1 80905415 BOZOLHIVYMBAMA-SCSAIBSYSA-N 118.563 1.157 30 40 ADEB C[C@](F)(C#N)c1ccccn1 95611822 HIRGBELYFLXVSE-QMMMGPOBSA-N 150.156 1.790 30 40 ADEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)O 4200452 KXNITAHHTSHYPY-SSDOTTSWSA-N 191.186 1.410 30 40 ADEB in-vitro CCOc1ccc(/C=N/O)c(OC)c1 4662614 LEANRXPCPAFGPG-YRNVUSSQSA-N 195.218 1.902 30 40 ADEB N#CCOCC(F)(F)C(F)F 20518189 MKJJYFFFKSGMIE-UHFFFAOYSA-N 171.093 1.427 30 40 ADEB in-vitro C=C[C@H](O)CNCc1ccccc1 26897771 XMXIYNWVRYFIEE-NSHDSACASA-N 177.247 1.323 30 40 ADEB N#Cc1c[nH]c(C(F)(F)F)c1 34478217 HUFSZCIPTAABKF-UHFFFAOYSA-N 160.098 1.905 30 40 ADEB in-vitro CCOC(=O)C1(C=O)CCCC1 71610354 XAQBQBBBZHHWNA-UHFFFAOYSA-N 170.208 1.309 30 40 ADEB C#C[C@@H](N)c1ccccc1OC 83944722 HGQWEQOOGUKKOG-SECBINFHSA-N 161.204 1.328 30 40 ADEB C#CC1CC(OC)(OC)C1 307271594 NQRJMOLVGHCUOP-UHFFFAOYSA-N 140.182 1.019 30 40 ADEB N#CCC(=O)N1CCc2ccccc21 1409215 JQVNXWCYPBOGSG-UHFFFAOYSA-N 186.214 1.489 30 40 ADEB COc1ccc2[nH]nc(C#N)c2c1 39953626 XXCNXBQYSICCPC-UHFFFAOYSA-N 173.175 1.443 30 40 ADEB in-vitro N#Cc1ccc(C2OCCO2)o1 74941848 IMSNMXJHEJEDGJ-UHFFFAOYSA-N 165.148 1.197 30 40 ADEB in-vitro N#Cc1cc([S@](=O)O)ccc1F 95483766 YACJYRIQVNAETI-UHFFFAOYSA-N 185.179 1.278 30 40 ADEB N#C[C@H]1CC(c2ccccc2N)=NO1 169487304 AKABZNOZWAVISN-SSDOTTSWSA-N 187.202 1.285 30 40 ADEB N#CC[C@H]1C[C@@H](F)C1 575598541 MVFNOZHFTYLSAW-OLQVQODUSA-N 113.135 1.648 30 40 ADEB COc1ccc(CC=O)cc1OC 2581086 RIVVYJWUHXMGSK-UHFFFAOYSA-N 180.203 1.445 30 40 ADEB in-vitro CC(=O)N1c2ccccc2C=C[C@H]1C#N 5004821 JEUCELAYWFREBV-NSHDSACASA-N 198.225 1.958 30 40 ADEB COc1ccc(C(=O)/C=N/O)cc1 16981642 LANIGOHQUOHJPR-UXBLZVDNSA-N 179.175 1.338 30 40 ADEB N#Cc1cc(Cl)c2nccn2c1 43827535 JSEQQZJYPWBOAZ-UHFFFAOYSA-N 177.594 1.859 30 40 ADEB Cc1cc(/C=N/O)cnc1N(C)C 72222056 SEYXYKFWIQDVCH-IZZDOVSWSA-N 179.223 1.264 30 40 ADEB N#CCc1ccc2c(c1)NC(=O)CO2 82530069 UENNGMUTECOFOB-UHFFFAOYSA-N 188.186 1.084 30 40 ADEB CCOc1ncc([N+](=O)[O-])cc1C#N 91297914 SLFBFLXMCZBAPG-UHFFFAOYSA-N 193.162 1.260 30 40 ADEB C[C@H]1C[C@@H](S)[C@@H](C)O1 100372229 WBELUTNLJPCIHS-KVQBGUIXSA-N 132.228 1.482 30 40 ADEB endogenous,in-man N#C[C@H]1OC12CCCCC2 162232 XHQXDTZBGXZOTI-SSDOTTSWSA-N 137.182 1.612 30 40 ADEB in-vitro N#C/N=C/Nc1ccccc1 1557798 GDTFNMGXZLJVEN-UHFFFAOYSA-N 145.165 1.608 30 40 ADEB C=CCC#CCN(CC)CC 2022343 MDTHTIPTNYWBMK-UHFFFAOYSA-N 151.253 1.908 30 40 ADEB c1ccc2nc([C@@H]3CO3)cnc2c1 5179580 DLBKOKUEWUMLTR-JTQLQIEISA-N 172.187 1.701 30 40 ADEB C(=N/c1nc[nH]n1)\c1ccco1 17042042 VNRKMYIZSYYQSF-XBXARRHUSA-N 162.152 1.148 30 40 ADEB O=C1Nc2cccc(Cl)c2/C1=N/O 44928736 BKTUBFJPFODDNY-UHFFFAOYSA-N 196.593 1.470 30 40 ADEB CC(C)(C)[C@H](O)C#C[C@@H](O)C(C)(C)C 95611866 DMVCWQSRHILFAA-NXEZZACHSA-N 198.306 1.804 30 40 ADEB CCO/C=C1/CCCC(=O)C1=O 96378935 ZJFRVINOSOXUJX-SREVYHEPSA-N 168.192 1.229 30 40 ADEB CC1=CC(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100594977 VVJNELUVYOGFDK-HLFFCZDVSA-N 188.226 1.523 30 40 ADEB in-vitro c1ccc(B2OCCCCO2)cc1 195755675 VRVRPDBGTWBSMA-UHFFFAOYSA-N 176.024 1.209 30 40 ADEB C=CCN1C[C@@H](C)/C(=N\O)C[C@H]1C 4765247 VTPHNNZBUNFVAD-YLARODJSSA-N 182.267 1.733 30 40 ADEB CC1=C/C(=N\NC(N)=S)CCC1 5296386 YSFRPMZEKVIQMF-YFHOEESVSA-N 183.280 1.306 30 40 ADEB N#CC(C#N)/N=N/c1cccnc1 17149620 YOMBXXSZAZAMCH-OUKQBFOZSA-N 171.163 1.581 30 40 ADEB N#CCc1nc(N)c2ccccc2n1 20283116 KEPKITZVQRXULY-UHFFFAOYSA-N 184.202 1.278 30 40 ADEB CC(C)(C=O)c1cccnc1 39051720 AJKCNFBYBWCBNZ-UHFFFAOYSA-N 149.193 1.558 30 40 ADEB Cc1cccnc1CC#N 44368531 MNRAMQREQUOGFK-UHFFFAOYSA-N 132.166 1.456 30 40 ADEB COC(=O)c1cccc(CC=O)c1 45328527 ZECXBDQLXINILP-UHFFFAOYSA-N 178.187 1.215 30 40 ADEB CN(C)C[C@@](C)(C=O)c1ccccc1 51176211 HSKJNRGHOGGECE-LBPRGKRZSA-N 191.274 1.705 30 40 ADEB Cc1ccccc1COC[C@@H]1CO1 95096179 HGESJUBJGNWTMI-LLVKDONJSA-N 178.231 1.910 30 40 ADEB c1nncn1N=C1CCCCC1 61067 PUBYYEVWIPXRLM-UHFFFAOYSA-N 164.212 1.446 30 40 ADEB C#CCn1nc(C)cc1C 1505283 IOGBTEWONLZEOO-UHFFFAOYSA-N 134.182 1.133 30 40 ADEB in-vitro O=C[C@@H](F)C(F)(F)F 2525719 HBEMGSYQYHIKNL-UWTATZPHSA-N 130.040 1.086 30 40 ADEB CC#C[C@](C)(O)CCC 2579243 ZGPJPUGCDODKKH-MRVPVSSYSA-N 126.199 1.561 30 40 ADEB C/C(=N\N(C)C)c1ccc(C#N)cc1 16978698 AAKWREIJOLMFCX-UKTHLTGXSA-N 187.246 1.844 30 40 ADEB CCC[C@@]1(C)O[C@H]1C(=O)OCC 84324785 IQCBCFAJTOQKBE-IONNQARKSA-N 172.224 1.507 30 40 ADEB C[N+](C)(C)C[C@@H]1CCCC/C1=N/O 104285465 PKQVHTMMUGOWCB-BLUPIXKYSA-O 185.291 1.713 30 40 ADEB COc1ccccc1NC(=O)CS 152592 ZKOQGXVQKHYAKX-UHFFFAOYSA-N 197.259 1.564 30 40 ADEB C1#CCSCC#CCSC1 1579050 OOODPCKCQPBXKZ-UHFFFAOYSA-N 168.286 1.473 30 40 ADEB CNc1cc(C#N)c(C#N)cc1N 4707980 CZVGAKGSDVLXJW-UHFFFAOYSA-N 172.191 1.054 30 40 ADEB C#Cc1cc(C=O)ccc1F 39049696 JKQQTLCGZJYWTO-UHFFFAOYSA-N 148.136 1.620 30 40 ADEB N/C(CC1CCCC1)=N/O 42375034 ZYIKUQJPRWKWMV-UHFFFAOYSA-N 142.202 1.313 30 40 ADEB Cc1cc(S)ncc1C#N 72223777 QOCPVVACXYOAAO-UHFFFAOYSA-N 150.206 1.550 30 40 ADEB Cc1[nH]c(=S)ccc1/C=N/O 72224816 VHUQMLSACMMGGQ-XBXARRHUSA-N 168.221 1.861 30 40 ADEB O=CCc1ccc2cccnc2c1 82703784 RUAUWSRXJBYNSH-UHFFFAOYSA-N 171.199 1.976 30 40 ADEB N#Cc1cc(Cl)c(F)cc1N 95831299 MJBDAXACGRMZFX-UHFFFAOYSA-N 170.574 1.933 30 40 ADEB COC(=O)c1c(C)[nH]c(C)c1/C=N/O 100021531 QYIHBVKWVUQEOI-ONNFQVAWSA-N 196.206 1.226 30 40 ADEB O/N=C/C1=CC2C=C[C@@H]3C1[C@@H]3C=C2 102318576 SMEHXSHGJJOGAL-UGQYNNBJSA-N 173.215 1.991 30 40 ADEB CC1(C)C(=O)[C@@]2(C=O)CC[C@H]1C2 238227385 CQJDPLPDOQRQOX-XVKPBYJWSA-N 166.220 1.581 30 40 ADEB C[C@H](OCC1CC1)[C@@H]1CO1 256052444 NIWUUJNEZNOKIU-XPUUQOCRSA-N 142.198 1.200 30 40 ADEB O/N=C/c1cccnc1F 307026825 KSBHELBYFCZELP-RUDMXATFSA-N 140.117 1.029 30 40 ADEB C=C1C(C)(C)[C@H]2CC[C@]1(C(N)=O)C2 167311 NIAXLOCNPHUQEB-KWQFWETISA-N 179.263 1.854 30 40 ADEB C[C@@]12C[C@H](C#N)CC[C@@H]1O2 4783012 CMDWVFWAHLKHKJ-GJMOJQLCSA-N 137.182 1.468 30 40 ADEB ClC(Cl)(Cl)[C@H]1CO1 4983177 VFEXYZINKMLLAK-UWTATZPHSA-N 161.415 1.755 30 40 ADEB in-vitro CC1=NN(CCC#N)C(C)(C)C1 5854888 FYQYBPCIYVLZPR-UHFFFAOYSA-N 165.240 1.760 30 40 ADEB CC[C@@H]1O[C@H]1C 19260485 BCJPEZMFAKOJPM-WHFBIAKZSA-N 86.134 1.184 30 40 ADEB C=C[C@@H](C)[C@H](C)C(=O)O 75522906 NYXARVSETVGSTO-RITPCOANSA-N 128.171 1.529 30 40 ADEB in-vitro Cc1ncoc1CC#N 75600747 KVNYTYKJVJDLON-UHFFFAOYSA-N 122.127 1.049 30 40 ADEB C=C(F)CCCC(=O)O 98174947 QRLIWIAOVHMOKP-UHFFFAOYSA-N 132.134 1.725 30 40 ADEB C#CCn1cnc2nc(Cl)ncc21 725325898 IAJWKXYNRCWGJG-UHFFFAOYSA-N 192.609 1.113 30 40 ADEB C#C[C@@]1(O)CCC[C@@H](C)C1 1665381 YXHKSLYHWCBOIN-RKDXNWHRSA-N 138.210 1.561 30 40 ADEB C=C(C)COC[C@]1(C)CO1 4430131 VJADISYNWFFUMN-MRVPVSSYSA-N 142.198 1.368 30 40 ADEB Cc1cc(C)n([C@H](C)CC#N)n1 12394506 RFOIALSJQHIPFA-MRVPVSSYSA-N 163.224 1.975 30 40 ADEB Cn1nc(C#N)cc1C1CC1 32005548 FOXVJBGZQMCNOC-UHFFFAOYSA-N 147.181 1.169 30 40 ADEB COC(=O)/C(C)=N\Nc1ccccc1 33939390 JWJHXDFCGDENHL-FLIBITNWSA-N 192.218 1.647 30 40 ADEB C=CCC[C@H](CC)CO 38972851 SKGWHSIXVYWAOD-QMMMGPOBSA-N 128.215 1.971 30 40 ADEB in-vitro ClC1([C@@H]2CO2)CC1 80905410 BOZOLHIVYMBAMA-BYPYZUCNSA-N 118.563 1.157 30 40 ADEB C#CCn1cnc2ccsc2c1=O 136001329 MPHHYGZMABHFFO-UHFFFAOYSA-N 190.227 1.091 30 40 ADEB CO[C@H]1C=C[C@@](CCC#N)(OC)O1 217700548 DUNBNGUSJQRFAN-BDAKNGLRSA-N 183.207 1.192 30 40 ADEB CCOc1ccc(C=O)cc1C#N 233785986 FGINDSLSCOLKFS-UHFFFAOYSA-N 175.187 1.769 30 40 ADEB N#Cc1ccccc1[C@@H]1CNC(=O)C1 238643428 GQHNRNMGUBAWTC-VIFPVBQESA-N 186.214 1.162 30 40 ADEB C#C[C@H]1CC[C@@H](N)CC1 953078840 BOIYQEFXOGKUHY-OCAPTIKFSA-N 123.199 1.137 30 40 ADEB C=CCOc1ccnc(OCC=C)n1 1569497 LTXXFFSWFQKSJC-UHFFFAOYSA-N 192.218 1.606 30 40 ADEB C/C=C\C#C/C=C1/C=CC(=O)O1 5574953 ZNOFNADHELRFDF-CITLEARMSA-N 160.172 1.563 30 40 ADEB CCOc1ccc(/C=N/N)cc1 6155599 DJIDFWQDDHQUKQ-YRNVUSSQSA-N 164.208 1.378 30 40 ADEB CC(=O)/C=C(/C)N1CCCC1 13469944 CWUMGRRVCLAYKC-FPLPWBNLSA-N 153.225 1.575 30 40 ADEB O=CC12CCC(CC1)C2 13551101 HWSMGEOQSJOPQN-UHFFFAOYSA-N 124.183 1.766 30 40 ADEB N#C[C@@]1(N)CCOc2ccccc21 19275392 SIYWOPPXFFTVMY-JTQLQIEISA-N 174.203 1.147 30 40 ADEB C[C@@H](O)C#Cc1cccc(F)c1 22203228 CHYBXRHKOXROOO-MRVPVSSYSA-N 164.179 1.558 30 40 ADEB O=CCNC(=O)OCc1ccccc1 25579742 QSNONXQMKXTNQH-UHFFFAOYSA-N 193.202 1.112 30 40 ADEB in-vitro CCc1ccc(CC#N)nc1 89261714 CAAYPJLCSKIUSB-UHFFFAOYSA-N 146.193 1.710 30 40 ADEB N#C[C@@H]1CCC/C1=N\O 94993237 UONNWVSPGODRMO-GZNKVARCSA-N 124.143 1.140 30 40 ADEB COc1ccccc1O[C@H](C)[C@H]1CO1 164813374 JYUUCOHFRHBSFC-LDYMZIIASA-N 194.230 1.861 30 40 ADEB Cc1cccc(-n2cnc(C#N)c2N)c1 257197811 JUOLVRKIGNBNDI-UHFFFAOYSA-N 198.229 1.635 30 40 ADEB CC(C)(CC#N)CC#N 1653892 BXMUYUTXXSJYHR-UHFFFAOYSA-N 122.171 1.840 30 40 ADEB C=CC[C@]1(O)C[C@@H](C)N(C)C[C@H]1C 4343008 HAYJMKCUHUHZDC-MXWKQRLJSA-N 183.295 1.654 30 40 ADEB CC(=O)[C@@H](C#N)c1nc2ccccc2[nH]1 6293964 SUGGBJDHABSSPB-MRVPVSSYSA-N 199.213 1.759 30 40 ADEB N#Cc1c[nH]c2ccc(F)cc2c1=O 19513523 BHNUHFWMNOYIAE-UHFFFAOYSA-N 188.161 1.539 30 40 ADEB C=C[C@H](CCC)C(=O)O 34496978 BHMZXMZDCOLUCS-ZCFIWIBFSA-N 128.171 1.673 30 40 ADEB CN(C[C@@H]1CO1)C(=O)OC(C)(C)C 34628287 AVKOEXHSNVCYRF-SSDOTTSWSA-N 187.239 1.252 30 40 ADEB in-vitro COC1(C#N)CCCCC1 36455627 SOQLZFRLDXMIES-UHFFFAOYSA-N 139.198 1.859 30 40 ADEB in-vitro C#CCn1c(C)cc(CC)c1C=O 78405161 QSGBPMYNNAUVSJ-UHFFFAOYSA-N 175.231 1.805 30 40 ADEB CSCc1ccnc(C#N)c1 82668878 DNDWQHAEFQFRFG-UHFFFAOYSA-N 164.233 1.816 30 40 ADEB N#CC(C#N)C(=O)c1ccc(F)cc1 88329510 GIWRNUCARIVKIN-UHFFFAOYSA-N 188.161 1.672 30 40 ADEB CCN/C(C)=C\C(C)=O 100217678 MIMYJENZYVAQIZ-WAYWQWQTSA-N 127.187 1.089 30 40 ADEB C/C(=C\N)C(=O)C#Cc1ccccc1 100955167 JZMOGWYMJAEOGJ-MDZDMXLPSA-N 185.226 1.470 30 40 ADEB CC[C@@H](S)[C@H](C)CO 14589117 HABNNYNSJFKZFE-PHDIDXHHSA-N 134.244 1.323 30 40 ADEB endogenous,in-man CSc1n[nH]c(N=[N+]=[N-])c1C(N)=O 16983339 VFQFKXWTDCPBSA-UHFFFAOYSA-N 198.211 1.172 30 40 ADEB CCCCC#CC#CCN(C)C 35183109 ODHKAYBTJYYDFZ-UHFFFAOYSA-N 163.264 1.745 30 40 ADEB CC[C@H]1C[C@H]1C=O 78326147 PQYXQQVRZALTGG-WDSKDSINSA-N 98.145 1.231 30 40 ADEB O=C1CC(c2ccc(Cl)cc2)=NO1 100038938 NPFADJVBJNWTOJ-UHFFFAOYSA-N 195.605 1.991 30 40 ADEB CN1O[C@@H](C#N)CC12CCC2 217724882 QLOTUDWYNNXGKJ-SSDOTTSWSA-N 152.197 1.068 30 40 ADEB CC[C@H](C)CC=O 1674840 YJWJGLQYQJGEEP-LURJTMIESA-N 100.161 1.622 30 40 ADEB in-vitro Cc1nn(CC#N)c(C)c1Cl 2537788 OLOYPLHXOYMVOF-UHFFFAOYSA-N 169.615 1.677 30 40 ADEB CCOc1ccnc(C#N)c1 14982522 NZVDQJFLEZFFFS-UHFFFAOYSA-N 148.165 1.352 30 40 ADEB SCCCc1cccnc1 31671571 MVLCWAAJDXMPMW-UHFFFAOYSA-N 153.250 1.944 30 40 ADEB C=CCNc1nn2cc(C)nc2s1 32803833 QMQWVZPZXZICNR-UHFFFAOYSA-N 194.263 1.697 30 40 ADEB N#Cc1ccc(/C(Cl)=N/O)cc1 33845408 RNZZMDCGNWXWRB-FLIBITNWSA-N 180.594 1.933 30 40 ADEB C=CCOCCC1CCNCC1 42771681 RWFXKTISJHMKBT-UHFFFAOYSA-N 169.268 1.579 30 40 ADEB N#Cc1cncc(C2CCNCC2)c1 202114198 PXRCGXCRANVQGC-UHFFFAOYSA-N 187.246 1.420 30 40 ADEB C=CCn1nc(C(C)(C)C)n(C)c1=O 585651242 LSLWAKHIGGBPBC-UHFFFAOYSA-N 195.266 1.065 30 40 ADEB C=C(C)CN(C#N)C[C@]1(C)CO1 4722292 QPTBXLALFCCMJO-SECBINFHSA-N 166.224 1.134 30 40 ADEB N#C/C(=N/N)c1ccc(Cl)cc1 16927789 ALJMZRLLLXCSCH-WQLSENKSSA-N 179.610 1.526 30 40 ADEB COCc1ccccc1C#N 19504197 JMUPRKJXQQILFI-UHFFFAOYSA-N 147.177 1.705 30 40 ADEB in-vitro C#CCn1c(C)cc(C=O)c1C 36333666 GJNONOSVOIZENK-UHFFFAOYSA-N 161.204 1.551 30 40 ADEB Cc1ccc([N+](=O)[O-])c(OCC#N)c1 37979449 NFARURFPISGIHS-UHFFFAOYSA-N 192.174 1.806 30 40 ADEB C=CCOC1CC2(CCNCC2)C1 96227821 PKCQPTSDONBFME-UHFFFAOYSA-N 181.279 1.721 30 40 ADEB C=CCSc1nsc(N)n1 2566890 GMVKUQPLPVHBOF-UHFFFAOYSA-N 173.266 1.398 30 40 ADEB CC1(C)[C@@H](C#N)CC[C@]1(C)C(N)=O 3846007 ZTXPQUQHJYNXMI-GMSGAONNSA-N 180.251 1.438 30 40 ADEB CC1(C)[C@@H]2CC[C@@]1(C(=O)O)/C(=N/O)C2 4137191 RUXKABJRHSLBTR-ULHYPVSZSA-N 197.234 1.728 30 40 ADEB N#Cc1cc(C(=O)O)cc([N+](=O)[O-])c1 14985986 GHUIBKBNBPSUTC-UHFFFAOYSA-N 192.130 1.165 30 40 ADEB in-vitro CCOc1ccc(/C(N)=N/O)cc1 16082808 ABFQINNISSWOAX-UHFFFAOYSA-N 180.207 1.180 30 40 ADEB C#C[C@H](N)c1ccccc1C 38972937 QWFAPDAECGIQHZ-JTQLQIEISA-N 145.205 1.628 30 40 ADEB N#Cc1cc(-n2cccn2)ccn1 61815227 JYPCINDTZPUOQT-UHFFFAOYSA-N 170.175 1.139 30 40 ADEB COc1c(N)cccc1C#N 83428712 DWPSMIOGNINQKD-UHFFFAOYSA-N 148.165 1.149 30 40 ADEB CCOc1ncc(C(=O)O)cc1C#N 96515825 IKGKXXCWXAZCHN-UHFFFAOYSA-N 192.174 1.050 30 40 ADEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2[N+](=O)[O-] 100122987 SYWPFFHYANKVSU-PJKMHFRUSA-N 197.234 1.657 30 40 ADEB O/N=C/C1=CC2C=C[C@H]3C1[C@@H]3C=C2 102318578 SMEHXSHGJJOGAL-NGDMXCOTSA-N 173.215 1.991 30 40 ADEB C=CCn1nc2c(cc1=O)CCCC2 585385319 XKAALIJGPLCBGY-UHFFFAOYSA-N 190.246 1.308 30 40 ADEB O/N=C(\Cl)c1cc(F)ccc1O 1537958131 MXGLYKQGOCYAOX-YFHOEESVSA-N 189.573 1.906 30 40 ADEB C[C@@H](CCO)CC[C@H]1OC1(C)C 1725784 KCNJNSNPPWXJGM-RKDXNWHRSA-N 172.268 1.963 30 40 ADEB COP(=O)(C#CCl)OC 3133958 AOSGZQVKBGUTBE-UHFFFAOYSA-N 168.516 1.630 30 40 ADEB CCCCCOC[C@@H]1CO1 4897305 IQCASZIDTNHBIW-MRVPVSSYSA-N 144.214 1.592 30 40 ADEB CC(C)N(C[C@H]1CO1)C(C)C 5066649 UBNRBRVURLVXSW-VIFPVBQESA-N 157.257 1.504 30 40 ADEB C=CC[C@@H](N)C(C)(C)C 42395294 JZTYGEFGPDWVAC-SSDOTTSWSA-N 127.231 1.936 30 40 ADEB N#CCc1cc([N+](=O)[O-])c(O)cc1F 97447160 SERPBXGAJXWWPX-UHFFFAOYSA-N 196.137 1.506 30 40 ADEB C=C(C)[C@@H]1CC(=O)[C@]2(C)O[C@H]2C1 100219745 YGMNGQDLUQECTO-JEZHCXPESA-N 166.220 1.699 30 40 ADEB endogenous,in-man Cc1ccnc(/N=C/N(C)C)n1 100920449 ASZZWBNIKBADQA-UXBLZVDNSA-N 164.212 1.006 30 40 ADEB Cc1cnc2[nH]ccc2c1C#N 238489405 BWGCHBWCTIIOKM-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB O=C1C=CC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12 12362926 FQLRTGXTYFCECH-SSDHTEECSA-N 174.199 1.133 30 40 ADEB CC(C)Oc1ccc(C#N)cc1N 35674963 OVRYGMBCMISUCI-UHFFFAOYSA-N 176.219 1.928 30 40 ADEB in-vitro CO[C@H]1CCC[C@@H](C=O)C1 39061144 JRHHGYPLYABTEP-SFYZADRCSA-N 142.198 1.391 30 40 ADEB N#Cc1ccc2ncc(C=O)n2c1 68575099 YSLAWDMCNJBCGA-UHFFFAOYSA-N 171.159 1.018 30 40 ADEB in-vitro CCN(CC)c1ccc(/C=N/O)cn1 72225252 DNTXCOOXNALXPN-XYOKQWHBSA-N 193.250 1.736 30 40 ADEB N#Cc1ccc(C(F)(F)F)nn1 75896226 MWVDPHAXQYWTJH-UHFFFAOYSA-N 173.097 1.367 30 40 ADEB in-vitro N#Cc1cnn([C@H]2CCCCO2)c1 96526499 OEHGKTKHZPZBGM-SECBINFHSA-N 177.207 1.454 30 40 ADEB OCC/N=C\c1ccccc1 100369273 ALUFITGOFDIAAA-NTMALXAHSA-N 149.193 1.098 30 40 ADEB CCOc1cccc(C#N)c1OC 225289519 QJBBOTIRHJNEIW-UHFFFAOYSA-N 177.203 1.966 30 40 ADEB N#C[C-](C=O)c1ccccc1 255188289 JHLMQRBLVWPIQI-UHFFFAOYSA-N 144.153 1.332 30 40 ADEB C=C1C[C@@H]2CC[C@H](C1)C2O 306654461 WICLFDAYFFGISB-JVHMLUBASA-N 138.210 1.724 30 40 ADEB C1=CC[C@@]2(CCC[C@H]3O[C@@H]32)COC1 1547139840 XBODAFWHWKRVMU-OUAUKWLOSA-N 180.247 1.901 30 40 ADEB C[C@@H]1C[C@@H]1C#N 1766060 MWIZMXFPLVYCEB-RFZPGFLSSA-N 81.118 1.166 30 40 ADEB N#Cc1cn(-c2ccccc2)nn1 2144633 BKFLGIQLHBKHKO-UHFFFAOYSA-N 170.175 1.139 30 40 ADEB Cc1cc(C)nc(SCC#N)n1 3177838 CENXWKRLKCMQQN-UHFFFAOYSA-N 179.248 1.709 30 40 ADEB N#Cc1ccc2c(c1)C=CS2(=O)=O 75772025 YXJNIKPFEFOXKV-UHFFFAOYSA-N 191.211 1.316 30 40 ADEB in-vitro CC[C@H](C#N)CC=O 98175440 MNIRTAKGTHNOMA-LURJTMIESA-N 111.144 1.125 30 40 ADEB C1C[C@H]2C[C@H]1[C@]13O[C@H]1C[C@@H]1O[C@@]213 104292416 OUBXHELIHFNQBR-IKERETKASA-N 164.204 1.095 30 40 ADEB CC[C@]1(C)C[C@@H]1C=O 116143389 ICMZHRBYUIEXAH-RNFRBKRXSA-N 112.172 1.622 30 40 ADEB N#Cc1ccc([C@H]2CO2)cc1 2004912 WLNIRLBZLAAEAQ-SECBINFHSA-N 145.161 1.630 30 40 ADEB in-vitro COC1=C[C@H]2C[C@@H](C#N)[C@]2(OC)C=C1 5758796 SZEINRUJTKLUFC-YWVKMMECSA-N 191.230 1.631 30 40 ADEB C[C@@H](OC1CCC1)[C@@H]1CO1 20974653 QYRSUYGDTGXGDD-SVRRBLITSA-N 142.198 1.343 30 40 ADEB C#C[C@@H](N)c1ccccc1 32501211 WTZFFHKYDKHUSG-SECBINFHSA-N 131.178 1.320 30 40 ADEB in-vitro CCC(CC)/C(N)=N\O 51690320 VGAOGDJXIDYMQD-UHFFFAOYSA-N 130.191 1.169 30 40 ADEB C=C1CC[C@H]([C@H](O)C(=O)O)C1(C)C 72207064 BRWWVLMYSLFTGV-SFYZADRCSA-N 184.235 1.424 30 40 ADEB Cc1cccc(COC[C@@H]2CO2)c1 95096205 DWPVOSIFRUKNQS-LLVKDONJSA-N 178.231 1.910 30 40 ADEB COC(=O)C#Cc1ccc(F)cc1C 95632323 PXUBRRMFCPYZBI-UHFFFAOYSA-N 192.189 1.659 30 40 ADEB N#Cc1ccnc(N2CC=CCC2)c1 166066926 QYYBVZRDQZYSDV-UHFFFAOYSA-N 185.230 1.720 30 40 ADEB N#CC1(C(F)F)CCC1 252506878 WCHWGSGWIDAIBH-UHFFFAOYSA-N 131.125 1.945 30 40 ADEB CC(C)c1ccnc(C#N)n1 259054911 JNKYVEWRVVHOSG-UHFFFAOYSA-N 147.181 1.472 30 40 ADEB N#CC12CCCC(C(=O)O)(C1)C2 575623974 GDCZATXREPWRFH-UHFFFAOYSA-N 165.192 1.545 30 40 ADEB CCOC(=O)c1c[nH]c(C#N)c1C 1671396 AOQRTLOXFDGSLX-UHFFFAOYSA-N 178.191 1.372 30 40 ADEB CC1(C)OC[C@H](CC#N)O1 2581382 UJLINZVKIKLEHQ-LURJTMIESA-N 141.170 1.052 30 40 ADEB CCNC(=S)NN=C1CCCCC1 6757936 ROSGWTPYZIRRHW-UHFFFAOYSA-N 199.323 1.791 30 40 ADEB C#CCOc1ccccc1[C@H](C)O 35627180 QTOVVJFIHYZSQK-VIFPVBQESA-N 176.215 1.752 30 40 ADEB in-vitro N#CCc1cncs1 40537991 NHWVXEVKCPDPFB-UHFFFAOYSA-N 124.168 1.209 30 40 ADEB in-vitro Cn1nc(CC#N)cc1C(F)(F)F 72209578 UGAGCTBWKKFXKH-UHFFFAOYSA-N 189.140 1.505 30 40 ADEB Cc1ccc(C[C@@H](C#N)CO)s1 85395038 GLOCQKBHUVJNPN-QMMMGPOBSA-N 181.260 1.731 30 40 ADEB COC(=O)[C@H](C)[C@@H](C)S 86294498 FVYZIVHUXNAJAL-RFZPGFLSSA-N 148.227 1.114 30 40 ADEB C[C@H](C#N)c1ccoc1 87290858 HBBZQQORVKTTQU-ZCFIWIBFSA-N 121.139 1.907 30 40 ADEB [N-]=[N+]=Nc1nc(Br)n[nH]1 95116231 QUWHLQGRYXDHML-UHFFFAOYSA-N 188.976 1.509 30 40 ADEB CC1(C)[C@H]2C/C(=N\O)[C@](C)(NO)C[C@@H]21 100800144 PQTBPHBYWMYLHI-FTCXMGJASA-N 198.266 1.620 30 40 ADEB CCCCO[C@@H](C)[C@H]1CO1 148802424 LPTIZMCQZJIUDA-JGVFFNPUSA-N 144.214 1.590 30 40 ADEB CC(C)(C#N)c1cc(Cl)ncn1 1857794397 XGCBXOLZPHMOKQ-UHFFFAOYSA-N 181.626 1.931 30 40 ADEB CCOc1cccc(C#N)c1 409266 PFNAUBYHTWDKBO-UHFFFAOYSA-N 147.177 1.957 30 40 ADEB in-vitro CN(C)[C@@H](C#N)c1cccs1 19933868 URQJGINXGUXZQL-ZETCQYMHSA-N 166.249 1.874 30 40 ADEB in-vitro C#Cc1nc(C)cc(C)n1 39049057 VGWRJXCDOHBOSC-UHFFFAOYSA-N 132.166 1.075 30 40 ADEB CC1(CC=O)CC1 39651244 YFOXKGAEDFHNSR-UHFFFAOYSA-N 98.145 1.376 30 40 ADEB N#Cc1c(F)cccc1-n1cccn1 62567387 KNFPQQIDCFANMW-UHFFFAOYSA-N 187.177 1.883 30 40 ADEB CCOc1cc(C)c(/C=N/O)cn1 72223120 PSGGNJZNFYVDCH-IZZDOVSWSA-N 180.207 1.597 30 40 ADEB N#CCc1cc(C(F)(F)F)no1 85399585 ROPUSKPOAIVPDC-UHFFFAOYSA-N 176.097 1.759 30 40 ADEB O=C(O)C#Cc1cc(F)cc(Cl)c1 95633334 VIHGGRCHSRPUOS-UHFFFAOYSA-N 198.580 1.915 30 40 ADEB N#C[C@@H](CCc1ccccc1)C(=O)O 98095411 JBNCQAQVZSAICK-SNVBAGLBSA-N 189.214 1.844 30 40 ADEB in-vitro CC(C)(C)OC(=O)NCC[C@H]1CO1 107132703 AGXXALHNKAMKSX-ZETCQYMHSA-N 187.239 1.300 30 40 ADEB in-vitro C=CCOC(=O)c1ccccc1O 1600443 YYKBLDCLPBWOOE-UHFFFAOYSA-N 178.187 1.735 30 40 ADEB C=CCN(CC=C)C(=S)S 4801823 DMLWGCMTFMPHHC-UHFFFAOYSA-N 173.306 1.875 30 40 ADEB COc1ccc(OC)c(/C(C)=N/O)c1 12355855 JDEJVZRCMSXTBW-YRNVUSSQSA-N 195.218 1.902 30 40 ADEB C/C(N)=N/C(=O)OC(C)(C)C 17409851 YICBDYRIHWRQKZ-UHFFFAOYSA-N 158.201 1.299 30 40 ADEB in-vitro CCOc1cc(C#N)ccn1 19518539 UDXZRNGEMFVRSG-UHFFFAOYSA-N 148.165 1.352 30 40 ADEB N#Cc1ccc(SCC(=O)O)cc1 19867366 KUQOJEIRBXLJNM-UHFFFAOYSA-N 193.227 1.735 30 40 ADEB in-vitro CN(C)Cc1cc(C#N)ccc1O 38810325 YMFUPVQZJFLLOE-UHFFFAOYSA-N 176.219 1.325 30 40 ADEB CC(C)(C)c1[nH]nc(O)c1CCC#N 74942041 SVQSFJKADWCDGC-UHFFFAOYSA-N 193.250 1.869 30 40 ADEB in-vitro N#CC1(c2ccccn2)CCNCC1 82879725 VXQVGWZSCZUOKK-UHFFFAOYSA-N 187.246 1.226 30 40 ADEB in-vitro CC(C)(C#N)c1nc(C(=O)O)cs1 96033036 FDMYCNXTKXGUTG-UHFFFAOYSA-N 196.231 1.642 30 40 ADEB COc1ccc(CC#N)c(F)c1OC 2524833 IKBOOGBGEFEYIZ-UHFFFAOYSA-N 195.193 1.909 30 40 ADEB N#Cc1ccc2c(c1)CC[C@H](N)C2 16082943 PONGXMDLEGURRQ-NSHDSACASA-N 172.231 1.374 30 40 ADEB Cc1ccccc1[C@](C)(N)C#N 19260513 WPNWINWCFQLIRF-SNVBAGLBSA-N 160.220 1.693 30 40 ADEB C#CCNC(=O)Cc1ccccc1C 40162179 QYJAQIPTULDYDQ-UHFFFAOYSA-N 187.242 1.287 30 40 ADEB Cn1ccc2cccc(C#N)c2c1=O 95628779 CLMPXPQMZMHCDC-UHFFFAOYSA-N 184.198 1.410 30 40 ADEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1n1cncn1 100950854 ZHKIFWVESHDMNC-SLBJPFDDSA-N 192.222 1.079 30 40 ADEB C/C(=N/N)c1ccccc1O 101781048 FMVDSUCZMVVYMK-POHAHGRESA-N 150.181 1.075 30 40 ADEB O=CCC(=O)c1ccccc1F 101835658 VPVOHCBXKWFXJG-UHFFFAOYSA-N 166.151 1.597 30 40 ADEB C=C1C(=O)O[C@]2(C)[C@H]3CC[C@@H](C3)[C@H]12 102977369 SDEVQQAGBWZTRK-FTYOSLGDSA-N 178.231 1.904 30 40 ADEB O=C1C=C(c2ccccc2)OC1=O 3124732 FXAUZCQGFOUJDB-UHFFFAOYSA-N 174.155 1.153 30 40 ADEB C=CCc1c(C)nc(N)nc1Cl 4575290 YNTBOVDPQBPDRF-UHFFFAOYSA-N 183.642 1.749 30 40 ADEB in-vitro CCO/N=C(/C)C(=O)SCC 5574067 NZYRJSXUUHBNQB-VURMDHGXSA-N 175.253 1.679 30 40 ADEB CCOc1cc(/C=N/O)ccc1OC 11863528 FVYXOGUMKIMTAT-YRNVUSSQSA-N 195.218 1.902 30 40 ADEB C1CC2CCC1C[C@@]21CO1 18903126 ONNAEQZTVHAHMV-AMDVSUOASA-N 138.210 1.966 30 40 ADEB C#CCN[C@H](C)[C@@H](O)c1ccccc1 19874298 KMOIUKZBKVNBOP-ZYHUDNBSSA-N 189.258 1.331 30 40 ADEB C=CCOC(=O)C(C)C(=O)OCC=C 38220959 XBXAIAXNFVTLEO-UHFFFAOYSA-N 198.218 1.081 30 40 ADEB C#C[C@H](O)c1ccsc1 38362841 VXSDJUAZYPBCKL-ZETCQYMHSA-N 138.191 1.415 30 40 ADEB N#Cc1c[nH]c2cc(C(=O)O)ccc12 91692411 RBPLZJUCUDLJMX-UHFFFAOYSA-N 186.170 1.738 30 40 ADEB in-vitro CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\N 100364472 WBNRGDQZHBTRKB-RUMSFHRZSA-N 179.263 1.854 30 40 ADEB Cc1cc2c(nn1)CCCC2=NO 254771891 RQJCYFSGBHQJEV-UHFFFAOYSA-N 177.207 1.300 30 40 ADEB C[C@@H](OCC1CCCC1)[C@@H]1CO1 256049622 ARFGCLQKNUTCMM-SCZZXKLOSA-N 170.252 1.981 30 40 ADEB C=C[C@H](O)Cc1c(C)n[nH]c1C 492963 NVRICLQLNDQMPJ-QMMMGPOBSA-N 166.224 1.116 30 40 ADEB CO[C@@]12C=C[C@@H](CC1)C[C@@H]2C#N 2558663 XQFSLPUVWRXWSQ-AEJSXWLSSA-N 163.220 1.881 30 40 ADEB C=CC(=O)CCC(=O)OCC 2571470 QBYJJLHPKJILPQ-UHFFFAOYSA-N 156.181 1.085 30 40 ADEB N#C[C@@H]1C(=O)O[C@@H]2CCCC[C@@H]21 5082533 WPCKLDHNRJHJTM-GJMOJQLCSA-N 165.192 1.242 30 40 ADEB C#C[C@](C)(O)CCCC(C)(C)O 5356386 JJRIKWAHJMMDSF-JTQLQIEISA-N 170.252 1.312 30 40 ADEB CC1(C#N)CC1 5762163 DMHTVLQCVJYWSI-UHFFFAOYSA-N 81.118 1.310 30 40 ADEB C/C(=N\n1cnnc1)c1ccco1 6492846 SDYSOEVDUHATRW-YRNVUSSQSA-N 176.179 1.143 30 40 ADEB C#CCNCCc1ccc(OC)cc1 7538691 PAMDWZWCCSPMNV-UHFFFAOYSA-N 189.258 1.461 30 40 ADEB COC(=O)c1occc1CC#N 12505834 QZJOKHJSPKCZRL-UHFFFAOYSA-N 165.148 1.132 30 40 ADEB in-vitro CC(C)(C)C1=NOC(=N/O)/C1=N\O 13801765 PMYPXRSZTCCALD-NDFHIPMUSA-N 185.183 1.037 30 40 ADEB SC[C@@H]1COC[C@@H](CS)S1 17217321 QHRIBVBFVXWWIM-WDSKDSINSA-N 196.362 1.347 30 40 ADEB O=C(NO)c1c[nH]c2ccccc12 28110808 AXIMTTZMTNVLSX-UHFFFAOYSA-N 176.175 1.287 30 40 ADEB N#CC[C@@H](O)COCc1ccccc1 34411889 JEGNUZIGCHAVNZ-LLVKDONJSA-N 191.230 1.478 30 40 ADEB N#Cc1c(O)ccc2ncccc12 34759457 AZFFLTNBQDADIE-UHFFFAOYSA-N 170.171 1.812 30 40 ADEB COC(=O)[C@H](C#N)c1ccccc1C 49806359 KOCWSGMEIMMVBG-SNVBAGLBSA-N 189.214 1.775 30 40 ADEB C#CC[C@@](C)(O)CC 63076744 DQZBGZSZYNWHEP-ZETCQYMHSA-N 112.172 1.171 30 40 ADEB in-vitro N#Cc1cc2ccccn2c1 68592418 LOQCUYOSKCAMJF-UHFFFAOYSA-N 142.161 1.811 30 40 ADEB in-vitro CC(C)[C@H]1C[C@H](C=O)CCO1 75542706 KFXJMCXUMDOSFK-RKDXNWHRSA-N 156.225 1.637 30 40 ADEB in-vitro N#Cc1cc2conc2cc1C#N 78547565 GEQWNUOLXVEVQT-UHFFFAOYSA-N 169.143 1.571 30 40 ADEB C#Cc1cccc(S(C)(=O)=O)c1 95761592 SEEUKVKQSSSVLL-UHFFFAOYSA-N 180.228 1.071 30 40 ADEB in-vitro CC(C)(C)OC(=O)N1CCC[C@@H]2O[C@H]21 306287688 LMEUWPRMSAYCBV-JGVFFNPUSA-N 199.250 1.742 30 40 ADEB CSc1nc(C)ccc1C#N 335582 JNGAXHOXFIPEAA-UHFFFAOYSA-N 164.233 1.984 30 40 ADEB C=CCn1c(=O)oc2ccccc21 336580 JOYZQLOOESWHTK-UHFFFAOYSA-N 175.187 1.781 30 40 ADEB C=C(Cl)COC(=S)S 1681477 IWXVYSOKXKKGKA-UHFFFAOYSA-N 168.670 1.970 30 40 ADEB CC(=O)N[C@@H](C#N)c1ccccc1 3844112 MBNOLOZOQWTWLI-JTQLQIEISA-N 174.203 1.387 30 40 ADEB COc1ccc(/C=N\O)cc1OC 4538735 LHZIVRAMZJJLAP-POHAHGRESA-N 181.191 1.512 30 40 ADEB CC[C@@](S)(C(N)=O)c1ccccc1 5420227 YFNPCZNOIDILME-JTQLQIEISA-N 195.287 1.707 30 40 ADEB C=C1C[C@@]2(C)C(=O)CCC[C@H]2OC1=O 5437180 HAVDEHFZNSVDIR-KOLCDFICSA-N 194.230 1.617 30 40 ADEB N#Cc1c(F)ccc(O)c1F 10336047 WLFQTXFMBOXKBD-UHFFFAOYSA-N 155.103 1.542 30 40 ADEB N#CCNCc1ccc(F)cc1 20052300 QNZBSRVSEANUKH-UHFFFAOYSA-N 164.183 1.439 30 40 ADEB OC[C@@H](S)c1ccccc1 32148847 RQBCKNGCMZQWDJ-MRVPVSSYSA-N 154.234 1.650 30 40 ADEB CO[C@H](C#N)Cc1ccccc1 85091014 GGUDJFPKTKWDDA-JTQLQIEISA-N 161.204 1.768 30 40 ADEB O=C(O)C#Cc1ccc(Cl)c(F)c1 95633386 KKCXFOZCELHPQS-UHFFFAOYSA-N 198.580 1.915 30 40 ADEB CC1(C)OB(/C=C/C(=O)O)OC1(C)C 196091971 BSKAZYSWDPJQJL-AATRIKPKSA-N 198.027 1.259 30 40 ADEB CC(C)(C)c1cnc(C#N)c(C#N)n1 337892 DMBXBPQXFZRCIT-UHFFFAOYSA-N 186.218 1.517 30 40 ADEB OC1(C#CC2(O)CCCC2)CCCC1 1555344 NHFDQQFYSLEYAF-UHFFFAOYSA-N 194.274 1.600 30 40 ADEB CN/C(=N/N=C(C)C)SC 6363189 JRUAKGXCVBNXDX-UHFFFAOYSA-N 159.258 1.321 30 40 ADEB CCCc1cc(C)[nH]c(=O)c1C#N 89157593 XXEAVIQHEGQVSD-UHFFFAOYSA-N 176.219 1.508 30 40 ADEB in-vitro C[C@@H](OC1CCCC1)[C@H]1CO1 256054513 WPWHNLLYSPENNY-VXNVDRBHSA-N 156.225 1.733 30 40 ADEB O=CCc1ccco1 2581181 LNKQTTQZURKWDO-UHFFFAOYSA-N 110.112 1.021 30 40 ADEB CC(=O)Nc1cccc(/C(C)=N/O)c1 19809059 ZZCYPMNOIVNFHS-KPKJPENVSA-N 192.218 1.843 30 40 ADEB in-vitro C=Cc1ccc(C#N)cn1 39116745 FBWDVFPJEWHTBH-UHFFFAOYSA-N 130.150 1.596 30 40 ADEB N#CCC(=O)[C@@H]1CCCCO1 50963778 OQGQEGHTAXQFDU-QMMMGPOBSA-N 153.181 1.038 30 40 ADEB C#CC[C@@](C)(O)c1ccc(OC)cc1 63076738 AWDDQFIPRQAOQQ-GFCCVEGCSA-N 190.242 1.926 30 40 ADEB C#CCNC(=O)N1C[C@@H](C)CC[C@@H]1C 97010160 UDEIDNDUILORBQ-UWVGGRQHSA-N 194.278 1.450 30 40 ADEB C=CCOc1nccnc1C 307119566 ZTCISXMUKWKUDO-UHFFFAOYSA-N 150.181 1.350 30 40 ADEB CSc1nc2c([nH]1)C(=O)C=CC2=O 4262786 YQMNCEKVLYTCBA-UHFFFAOYSA-N 194.215 1.067 30 40 ADEB C#CCNC(=O)c1ccc(C)cc1O 19836531 WENJWIOQMKZKAD-UHFFFAOYSA-N 189.214 1.064 30 40 ADEB N#Cc1cc(Cl)nc(Cl)c1N 20357582 KHPTVQQHMHHJEZ-UHFFFAOYSA-N 188.017 1.842 30 40 ADEB C#Cc1cccc(C(C)=O)n1 21995307 YJKJIRRZZRDXFF-UHFFFAOYSA-N 145.161 1.266 30 40 ADEB COCCNc1ccc(C#N)cc1N 35674291 TYQRBBGTBSOINL-UHFFFAOYSA-N 191.234 1.199 30 40 ADEB CC(C)(C)[C@@H](O)C#C[C@H](O)C(C)(C)C 36448570 DMVCWQSRHILFAA-UWVGGRQHSA-N 198.306 1.804 30 40 ADEB COCc1nc(CC#N)cs1 61798239 VJKJMOUMRPKPPR-UHFFFAOYSA-N 168.221 1.356 30 40 ADEB in-vitro C#CC1(NC(=O)OC(C)(C)C)CC1 95774753 QVGLHHJMUIIWAA-UHFFFAOYSA-N 181.235 1.677 30 40 ADEB in-vitro O=C(O)C#Cc1cc2cnccc2o1 96509848 LSGAUURZIPMKIJ-UHFFFAOYSA-N 187.154 1.264 30 40 ADEB C=CC12C3[C@@H]4C5CC([C@@H]41)[C@@H]2[C@@H]53 101045119 VSFKHPHGUHFNTH-KXSDEERYSA-N 144.217 1.930 30 40 ADEB C/C(=N\O)[C@@H]1CCC/C1=N\O 4812410 UMBRHYMLFPNLLX-BKZCELRUSA-N 156.185 1.467 30 40 ADEB CC(=O)/C=C/c1ccncc1 15850779 JCTPLVWHJQUYBY-NSCUHMNNSA-N 147.177 1.684 30 40 ADEB O=C1C=CC=C/C1=C\N[n+]1ccccc1 15953035 DJCZMDVKQMIRJS-UHFFFAOYSA-O 199.233 1.097 30 40 ADEB CC(=O)/C(Cc1ccccc1)=N/O 16969349 NOFJMXHDQYZHBT-ZHACJKMWSA-N 177.203 1.648 30 40 ADEB CCOc1ccc([C@@H](N)C#N)cc1 20175044 RFVZHVXENMJQAU-JTQLQIEISA-N 176.219 1.609 30 40 ADEB C#C[C@@H](N)c1ccc(OC)cc1 83825174 ZZXDLZUTHLWEPE-SNVBAGLBSA-N 161.204 1.328 30 40 ADEB CC(=O)/C(Cc1ccc(O)cc1)=N\O 104329417 HYXWLJCSHHCTDH-KHPPLWFESA-N 193.202 1.354 30 40 ADEB CC(C)(C)OC(=O)N1CC[C@H]1CC#N 104516855 JCFPLUGJQHTYDQ-MRVPVSSYSA-N 196.250 1.909 30 40 ADEB C[C@H](Oc1ccccc1)[C@H]1CO1 150286448 OJVZVTXHMWMDSM-WCBMZHEXSA-N 164.204 1.853 30 40 ADEB CC[C@]12CN(CC3CC3)CC[C@@H]1O2 242687301 UEEHBZDTDXLZRB-QWRGUYRKSA-N 181.279 1.650 30 40 ADEB ON=Cc1cccnc1Cl 254488839 LBOKKAFTDCGWBJ-UHFFFAOYSA-N 156.572 1.543 30 40 ADEB C#CCOP(=O)(C#CC)OCC#C 5217912 LLMRIXGGKJSPOG-UHFFFAOYSA-N 196.142 1.460 30 40 ADEB N#Cc1c(/N=C/N)sc2c1CCC2 5290454 RIBQZEHBGLYBHR-UHFFFAOYSA-N 191.259 1.727 30 40 ADEB C=C(C)[C@@]1(C)C[C@@H]1C(=O)O 5377693 BGSHFZLVGCJRJC-HTRCEHHLSA-N 140.182 1.673 30 40 ADEB C=C[C@H]1C[C@@H]2C[C@H](NC(C)=O)[C@H]1C2 5389383 DUXZTWNMOMISOE-NAKRPEOUSA-N 179.263 1.723 30 40 ADEB C=CCNC(=O)c1ccccc1NC 6712561 YEFPOMVTYZIKHP-UHFFFAOYSA-N 190.246 1.644 30 40 ADEB COc1cccc(C[C@@H]2CO2)c1 12371568 QIRCLNOOFJHRDJ-SNVBAGLBSA-N 164.204 1.637 30 40 ADEB N=C(N)N/N=C\c1ccccc1Cl 31647611 PDWJALXSRRSUHR-XGICHPGQSA-N 196.641 1.157 30 40 ADEB COc1ccccc1[C@@H](C)C=O 32006265 AYMWAROTXRELJQ-QMMMGPOBSA-N 164.204 1.998 30 40 ADEB C[C@H]1CCO[C@H](C=O)C1 60035684 SMACBAXERQSHKA-BQBZGAKWSA-N 128.171 1.000 30 40 ADEB C#C[C@H](N)c1cccc(Cl)c1 83945086 PLBOUXLLIMQOEY-VIFPVBQESA-N 165.623 1.973 30 40 ADEB COc1cccc(C(=O)CC=O)c1 101835748 OXAXQUNCAVVSRI-UHFFFAOYSA-N 178.187 1.467 30 40 ADEB C1C[C@H]2C[C@H]1C[C@@H]2[C@@H]1CO1 104072147 GDYRNMFUHVPPEX-JBDRJPRFSA-N 138.210 1.821 30 40 ADEB ON=C1[C@H]2CC3C[C@H]1CC(O)(C3)C2 113684485 MURWWEZMOBAWOF-VHSUDJNHSA-N 181.235 1.388 30 40 ADEB N#CCC(=O)c1cc(F)ccc1O 228924299 ZFKWVGGMWWACRZ-UHFFFAOYSA-N 179.150 1.628 30 40 ADEB Cc1ccc([C@@H]2CNC[C@H]2C#N)s1 409423925 VZAFJFWWBKXCMY-RKDXNWHRSA-N 192.287 1.883 30 40 ADEB O=C1C=Cc2cccc3ncnc1c23 4265601 WKYSLPFISSJFPG-UHFFFAOYSA-N 182.182 1.839 30 40 ADEB Cc1nc2ccccn2c1C#N 5424928 AHDVCYJDLHGGRO-UHFFFAOYSA-N 157.176 1.514 30 40 ADEB in-vitro N#C/N=C1\NCc2ccccc2N1 6277033 WFXOHAFUQBFZMP-UHFFFAOYSA-N 172.191 1.039 30 40 ADEB c1cc2c(cc1[C@@H]1CO1)OCCO2 19730673 VSBVEESOMHPIFZ-JTQLQIEISA-N 178.187 1.529 30 40 ADEB in-vitro COc1ccc([C@H](N)C#N)cc1OC 20175445 NEOXELVEQAQCRH-MRVPVSSYSA-N 192.218 1.227 30 40 ADEB C#CCNc1cc([N+](=O)[O-])ccn1 50522651 XHTDERPWDHPIKL-UHFFFAOYSA-N 177.163 1.035 30 40 ADEB C[C@@]12CCCC(F)(F)[C@@H]1O2 66055185 IUTWRMJACWUALU-PHDIDXHHSA-N 148.152 1.963 30 40 ADEB CC[C@H](C)[C@@]1(C)O[C@]1(C)C(=O)OC 85658106 BSOAETQABZVESV-FXBDTBDDSA-N 186.251 1.753 30 40 ADEB CCn1ncc(Cl)c1C#N 96524369 AGHAKCVXHQLNEJ-UHFFFAOYSA-N 155.588 1.428 30 40 ADEB C/C(=C\C(=O)c1cnccn1)N(C)C 100125953 QSYTXEPSDSOBIQ-SOFGYWHQSA-N 191.234 1.125 30 40 ADEB N#Cc1cnc(O)cc1Br 307032568 PZXAIFUIYZPBSJ-UHFFFAOYSA-N 199.007 1.421 30 40 ADEB C1C[C@H]2O[C@H]2CC[C@@H]2O[C@@H]2C1 4099861 HLGDWSHQZUFCJF-HXFLIBJXSA-N 154.209 1.485 30 40 ADEB Cc1ccc2c(c1)/C(=N/O)C(=O)N2C 8320504 BQQHGVPYLAFXOT-LUAWRHEFSA-N 190.202 1.150 30 40 ADEB CC/N=C(/NCC)SC 13015869 RQXSCPGZWFMRIR-UHFFFAOYSA-N 146.259 1.335 30 40 ADEB O/N=C1\C[C@H]2CC[C@@H]1C2 17354586 RPGSLIJSBHTVPW-LUSDVDAMSA-N 125.171 1.637 30 40 ADEB C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CO1 38220735 CPVJSPZFUWECHS-BQBZGAKWSA-N 187.239 1.298 30 40 ADEB N#Cc1ccc2nccc(N)c2c1 49582011 ANDGDEKVTJNURV-UHFFFAOYSA-N 169.187 1.689 30 40 ADEB COCCN(C)c1ccnc(C#N)c1 61815033 QBCKYQNWVNTKGJ-UHFFFAOYSA-N 191.234 1.036 30 40 ADEB in-vitro CC1CC(C)(C=O)C1 82080368 OOPZZPKPWAJTDB-UHFFFAOYSA-N 112.172 1.622 30 40 ADEB O=C1C=Cc2ccccc2/C1=N\O 100480167 CAQHPYSDQFDJAL-ZHACJKMWSA-N 173.171 1.461 30 40 ADEB COC(=O)c1ccc(C#N)cc1O 140738303 IZZPQVGOOYLDOD-UHFFFAOYSA-N 177.159 1.050 30 40 ADEB COCc1cc(C#N)c2n1CCC2 218297448 HNNJGLIILUZWDO-UHFFFAOYSA-N 176.219 1.452 30 40 ADEB CCOc1cc(C#N)c(C)cc1N 223704090 TXACAZJOWUAYCA-UHFFFAOYSA-N 176.219 1.848 30 40 ADEB ON=Cc1cc2ccccc2nc1O 253618234 NEVZQDWMLBBTEW-UHFFFAOYSA-N 188.186 1.749 30 40 ADEB C[C@H](Oc1nccnc1C#N)C1CC1 585654356 HDZUMEULRHJEPX-ZETCQYMHSA-N 189.218 1.526 30 40 ADEB CCOC(=O)/C=C(/C)C(C)=O 1596904 RSZTVSCDAXYPTP-WAYWQWQTSA-N 156.181 1.085 30 40 ADEB CCC#C[C@@H](O)CC 1723672 FMOKAMXPKGORIR-ZETCQYMHSA-N 112.172 1.171 30 40 ADEB C=CCOCC(F)(F)F 2039481 NOTCQEKRIPQPAW-UHFFFAOYSA-N 140.104 1.751 30 40 ADEB CO/N=C(\C)C(=O)c1ccccc1 12494761 LGOOVVPEMVHKFZ-DHZHZOJOSA-N 177.203 1.892 30 40 ADEB Cc1c(O)ccc(C#N)c1N 75538128 NTRYGFSYGXKOSE-UHFFFAOYSA-N 148.165 1.155 30 40 ADEB COc1cc(C#N)cc(C=O)c1 95763921 PHQCWVYFPAJMSO-UHFFFAOYSA-N 161.160 1.379 30 40 ADEB O=C[C@@H]1[C@@H]2C=CC[C@@H]12 104135569 DVZTVIVLAFIUFZ-FSDSQADBSA-N 108.140 1.007 30 40 ADEB C=CC(C)(C)CC(N)=O 104567138 KKULOSSOHDGBTL-UHFFFAOYSA-N 127.187 1.074 30 40 ADEB C=CCOc1ccc(C)nn1 585651017 JBKWXGIZRAGFSK-UHFFFAOYSA-N 150.181 1.350 30 40 ADEB CCOC(=O)C1(C)CCC(C=O)CC1 1083103456 DRKKCKNQSNEMEN-UHFFFAOYSA-N 198.262 1.945 30 40 ADEB CN(C)C(=O)Oc1ccc(C#N)cc1 26571138 RVNOLYCJCKJRMO-UHFFFAOYSA-N 190.202 1.619 30 40 ADEB CC(=O)n1c(C#N)nc2ccccc21 40546446 JNDVBICHYCVUQC-UHFFFAOYSA-N 185.186 1.568 30 40 ADEB COC(=O)c1ccsc1C#N 45796112 TUKJJRKDXCTGHO-UHFFFAOYSA-N 167.189 1.406 30 40 ADEB N#CCc1cc(O)ccc1F 82211496 TYJXYMSUZSBPBH-UHFFFAOYSA-N 151.140 1.597 30 40 ADEB C#C[C@H](N)c1ccccc1OC 83944724 HGQWEQOOGUKKOG-VIFPVBQESA-N 161.204 1.328 30 40 ADEB CCCn1cc(Cl)c(C#N)n1 96524373 RMLDJYZMCYJQDU-UHFFFAOYSA-N 169.615 1.818 30 40 ADEB CC(=O)/C=C1/Nc2ccccc2O1 100489324 MSEBDFXVAAUNSH-POHAHGRESA-N 175.187 1.921 30 40 ADEB CCCC=NO 254047097 KGGVGTQEGGOZRN-UHFFFAOYSA-N 87.122 1.247 30 40 ADEB CCOC(=O)[C@](F)(C#N)[C@H](C)CC 1736179 UPAFNFMDWWFPHD-APPZFPTMSA-N 187.214 1.827 30 40 ADEB Cc1cc(N=[N+]=[N-])nc(N)n1 13510807 HQIBHFNIQUHVEP-UHFFFAOYSA-N 150.145 1.309 30 40 ADEB C#CCN(C)C1CCCCC1 41635669 LVRZIHLQGYPAIG-UHFFFAOYSA-N 151.253 1.884 30 40 ADEB N#Cc1cccc(-n2cccn2)n1 68576293 BLXJHROZIGSIQS-UHFFFAOYSA-N 170.175 1.139 30 40 ADEB in-vitro CCOC(=O)Cc1cc(C#N)c(C)[nH]1 96193978 WFPOMTFGKVRDEX-UHFFFAOYSA-N 192.218 1.300 30 40 ADEB O=C(O)C[C@]1(CS)C[C@H]1F 98181777 DKZBZWHPRRJLSU-XINAWCOVSA-N 164.201 1.119 30 40 ADEB C1[C@H]2[C@H]3C[S@+]4C[C@@H]3[C@H]1C[C@H]24 104057088 MECTUOWHJKYWHC-AFNXEJLXSA-N 153.270 1.273 30 40 ADEB N#C[C@@H]1C[C@H](C(F)(F)F)C[C@H](O)C1 225757106 XLVQGZUMOVTDSF-DSYKOEDSSA-N 193.168 1.849 30 40 ADEB Cn1ncc2c1C[C@H](C#N)CCC2 575425263 SDQRMDGDURZQSA-MRVPVSSYSA-N 175.235 1.439 30 40 ADEB N#Cc1c(O)nc2c(c1C#N)CCCC2 1270015 JLYGHCBJFDQYBY-UHFFFAOYSA-N 199.213 1.409 30 40 ADEB N#Cc1nc2ccccc2nc1C#N 1619236 MFFPGENYYFVBPT-UHFFFAOYSA-N 180.170 1.373 30 40 ADEB COc1cc([N+](=O)[O-])ccc1CC=O 8729792 MLEKROSNZHQSMW-UHFFFAOYSA-N 195.174 1.345 30 40 ADEB CC1(C)Cc2ccccc2N(O)C1=O 38337781 KJZCUWSVPBZFMS-UHFFFAOYSA-N 191.230 1.991 30 40 ADEB N#CC(C#N)c1ccccn1 38415756 PVHKVJILIKYGAO-UHFFFAOYSA-N 143.149 1.212 30 40 ADEB in-vitro C=CC[C@@H](N)CC(F)(F)F 42413223 QNIIKOSUBBANRS-RXMQYKEDSA-N 153.147 1.842 30 40 ADEB C=CCNCC1CC(C)C1 85394496 YBPPFIMFRNAZOE-UHFFFAOYSA-N 139.242 1.808 30 40 ADEB N#C[C@@]1(CO)CCCc2ccccc21 85893167 JYDGLFPCOLIHGG-GFCCVEGCSA-N 187.242 1.777 30 40 ADEB Cc1ccc([N+](=O)[O-])cc1/C=N\O 100105304 NADSJAKWDBCXED-UITAMQMPSA-N 180.163 1.711 30 40 ADEB CC[C@H](N)B1OC(C)(C)C(C)(C)O1 196557658 LHFCQMRZXPYWPE-ZETCQYMHSA-N 185.076 1.355 30 40 ADEB CN(C)C=Nc1ccccc1 254439482 SRPCLECGIYMIMN-UHFFFAOYSA-N 148.209 1.908 30 40 ADEB C=C[C@H]1CC[C@@H]2O[C@@H]2C1 4528541 SLJFKNONPLNAPF-BIIVOSGPSA-N 124.183 1.740 30 40 ADEB C=C[C@]1(C)CCC(=O)O1 6067283 QESPSAHXYXIGBG-SSDOTTSWSA-N 126.155 1.268 30 40 ADEB endogenous,in-man C=C(C(C)=O)[C@H](O)c1ccccc1 8689809 JOZQRTNMSJPYQB-NSHDSACASA-N 176.215 1.865 30 40 ADEB COc1ccccc1[C@H](C#N)N(C)C 19934279 RECARRVGJAKPSP-JTQLQIEISA-N 190.246 1.821 30 40 ADEB C=C1CC[C@H]([C@@H](O)C(=O)OC)C1(C)C 72207062 VUKAJRSLVXBFDX-RKDXNWHRSA-N 198.262 1.513 30 40 ADEB C=CCC[C@H](C)CN 82763112 JEDAVAJXFVJEJG-ZETCQYMHSA-N 113.204 1.547 30 40 ADEB C#Cc1cnn(-c2ccccc2)c1 96525749 SWRHXHUVZXHAGI-UHFFFAOYSA-N 168.199 1.854 30 40 ADEB C[C@@H](Oc1ccccc1)[C@@H]1CO1 150286247 OJVZVTXHMWMDSM-SCZZXKLOSA-N 164.204 1.853 30 40 ADEB C#CC#C[Si](C)(C)C 195763827 GVCHYDYMLIWQPE-UHFFFAOYSA-N 122.243 1.500 30 40 ADEB N#C[C@@H]1CCCC[C@@H]1O 395631 MFPCXQNVYPKUSM-BQBZGAKWSA-N 125.171 1.061 30 40 ADEB C#CCOc1ccccc1F 34165450 NYPHWSBGBCOPCM-UHFFFAOYSA-N 150.152 1.838 30 40 ADEB in-vitro CC1(C)C[C@@H]1C=O 34253040 PQTDYOQEPYGGHF-RXMQYKEDSA-N 98.145 1.231 30 40 ADEB N#Cc1ccc(C2CC2)nc1 82409210 RNXKTVGIUWBEQV-UHFFFAOYSA-N 144.177 1.831 30 40 ADEB C[C@@H](N)c1ccc(C#N)cc1F 88189416 YNSAMDYSPOHAQE-ZCFIWIBFSA-N 164.183 1.717 30 40 ADEB in-vitro C=C[C@H]1C[C@H]2C[C@H](NC(C)=O)[C@H]1C2 101194135 DUXZTWNMOMISOE-RCWTZXSCSA-N 179.263 1.723 30 40 ADEB C/C(=N/O)[C@@]1(C)CC=CC[C@@H]1CO 103060033 IYPIPQDPNQYIIH-VXNGBHNKSA-N 183.251 1.801 30 40 ADEB N#Cc1cc2nccc(O)c2s1 252493401 NBLPKZQKXSTDKG-UHFFFAOYSA-N 176.200 1.874 30 40 ADEB C#C[C@H]1CCO[C@@H]1C(F)(F)F 575424091 VKQYPQNAMKEUJL-WDSKDSINSA-N 164.126 1.587 30 40 ADEB C=C[C@@]1(C)OCO/C1=C\C[N+](C)(C)C 123415 JJKHRLUDWVUZHD-ZJRUKIMVSA-N 198.286 1.526 30 40 ADEB COc1cccc([C@@H](C#N)C(C)=O)c1 133471 DXKKQRWUBKFFBE-NSHDSACASA-N 189.214 1.891 30 40 ADEB in-vitro CN(C)C(=O)C#Cc1ccccc1 502560 JMXMVKLWRIOQGG-UHFFFAOYSA-N 173.215 1.126 30 40 ADEB O=C1OCCN1/N=C\c1ccco1 4777946 JZSCDNDWOSCSJX-TWGQIWQCSA-N 180.163 1.066 30 40 ADEB CSc1ccc(/C(N)=N\O)cc1 6794410 FERZLTOGCPKONO-UHFFFAOYSA-N 182.248 1.503 30 40 ADEB in-vitro N#Cc1sccc1F 34075398 CULJKAHNACVFSQ-UHFFFAOYSA-N 127.143 1.759 30 40 ADEB CN(C)/C=C/c1cccnc1C#N 39233035 CBZFVCXKZTYXFZ-FNORWQNLSA-N 173.219 1.486 30 40 ADEB COC(=O)[C@@H](C#N)c1ccccc1F 49806973 COCWEPQTOCLSSH-QMMMGPOBSA-N 193.177 1.606 30 40 ADEB C=CCCF 59456659 WMLYRGWCQHHBJZ-UHFFFAOYSA-N 74.098 1.532 30 40 ADEB N#Cc1cc2cccnc2[nH]1 83267839 WUCAGAAOOWHUCS-UHFFFAOYSA-N 143.149 1.435 30 40 ADEB CCO[C@@H](C#N)C(C)C 85090508 AKUZONKAWGDQFX-ZETCQYMHSA-N 127.187 1.571 30 40 ADEB C=CC12C3[C@@H]4[C@H]5C[C@H]([C@@H]34)[C@@H]1[C@H]52 101044935 AECNVNHSMYWLCL-VYUXBXHKSA-N 144.217 1.930 30 40 ADEB CC#CC#Cc1cccc(=O)o1 1674390 UWYAPVRBARIIOV-UHFFFAOYSA-N 158.156 1.015 30 40 ADEB CN(C)/C=C1/Nc2ccccc2C1=O 12341248 JBUIWRKRAAXHNB-JXMROGBWSA-N 188.230 1.698 30 40 ADEB biogenic NC(/N=N/c1ccccc1)=N\[N+](=O)[O-] 18164213 UWHRBBBOQMJJCE-MDZDMXLPSA-N 193.166 1.277 30 40 ADEB N#Cc1ccc(C[n+]2ccccc2)cc1 31944211 MPNKAYZUENRQAP-UHFFFAOYSA-N 195.245 1.894 30 40 ADEB C=C(C(=O)OCC)C(C)C 39038184 SLMXQFJPFDWFNW-UHFFFAOYSA-N 142.198 1.762 30 40 ADEB in-vitro O=CCC[C@@H]1CCCCC1=O 75541056 LCQPKXSKRXVVMA-QMMMGPOBSA-N 154.209 1.725 30 40 ADEB CN(C)c1ccc(/C=[N+](\C)[O-])cc1 104190071 ABKOTZUEXDIEIB-XYOKQWHBSA-N 178.235 1.312 30 40 ADEB C[C@H](N)c1ccc(F)cc1C#N 229292096 JPUCQNXVSSVRPG-LURJTMIESA-N 164.183 1.717 30 40 ADEB in-vitro CO/N=C/CC(=O)c1ccccc1O 4001872 WECOMRHQOFQGJI-YRNVUSSQSA-N 193.202 1.597 30 40 ADEB Cc1cnn(C[C@H](C)C#N)c1 12394500 UNAGNNHUDKZLIR-SSDOTTSWSA-N 149.197 1.351 30 40 ADEB C#CCN(C)[C@@H](C)CCC 27204239 BSNWMBHBPLPDNI-VIFPVBQESA-N 139.242 1.740 30 40 ADEB C=CCNC(=O)Cc1ccccc1F 33026429 PKTOIXIURNIBEU-UHFFFAOYSA-N 193.221 1.670 30 40 ADEB CCC(=N\O)/C(C)=N/O 104331016 AACZKKTXNWTCOF-YDFGWWAZSA-N 130.147 1.077 30 40 ADEB N#C[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C#N 1678111 XNFWRFPWBZBKIW-YNFQOJQRSA-N 158.204 1.862 30 40 ADEB O=C(O)C[n+]1ccc2ccccc2c1 5777798 AHNQFBASRGNIKC-UHFFFAOYSA-O 188.206 1.212 30 40 ADEB CC1=CC(=O)C=C(C)C1=NO 17300527 MMAHOHSPJMIJHZ-UHFFFAOYSA-N 151.165 1.292 30 40 ADEB CC(C)(CCC=O)[N+](=O)[O-] 21989761 YDVAFDALOGXWTO-UHFFFAOYSA-N 145.158 1.021 30 40 ADEB in-vitro Cc1ccc(C#CC(=O)O)cc1C 32006728 JNCSIGIOAIDZIP-UHFFFAOYSA-N 174.199 1.740 30 40 ADEB N#Cc1ccc(C(=O)O)cc1C#N 39201778 GZQLDZZFNMLNEN-UHFFFAOYSA-N 172.143 1.128 30 40 ADEB Cc1cc(F)cc(C#C[C@H](C)O)c1 95632262 TXIQTPHVSNXIGR-VIFPVBQESA-N 178.206 1.866 30 40 ADEB CC1(C)[C@]2(C)CC[C@@]1(C#N)[C@@H](O)[C@H]2O 109274963 QQUXIOXOVHYTLZ-JZSSXWJLSA-N 195.262 1.058 30 40 ADEB N/N=C1/C[C@H]2CCC[C@@](O)(C1)C2 217620569 XRIAJQOVIITMQG-DURAAXSDSA-N 168.240 1.016 30 40 ADEB N#Cc1cccn1Cc1ccccc1N 1399594 ZTMGGRNZVCPMAZ-UHFFFAOYSA-N 197.241 1.990 30 40 ADEB N#CC(C#N)c1ccccc1 1712444 OFCTVAYVCDCQDA-UHFFFAOYSA-N 142.161 1.817 30 40 ADEB C/C(CC/C(C)=N/O)=N/O 12670981 ARJRNJXEXXHYDU-CGXWXWIYSA-N 144.174 1.467 30 40 ADEB in-vitro O/N=C(/Cl)c1ccccn1 16953822 XBTPHBYKYXWYOZ-RMKNXTFCSA-N 156.572 1.456 30 40 ADEB C#Cc1ccc(C(=O)O)c(F)c1 39089047 OKFQFYAGCCDDEH-UHFFFAOYSA-N 164.135 1.505 30 40 ADEB C#Cc1cccnc1OC 72265970 NGVYZIIHZNTDSJ-UHFFFAOYSA-N 133.150 1.072 30 40 ADEB O=CCc1cccc2ncccc12 82703777 SMCVUJDNUIRAGW-UHFFFAOYSA-N 171.199 1.976 30 40 ADEB CNc1ncc(Cl)cc1C#N 83119870 QIPSBYHIYLTFRC-UHFFFAOYSA-N 167.599 1.648 30 40 ADEB C#C[C@@H](N)c1ccc(N(C)C)cc1 85399479 JXGOSSQMWCWXDR-LLVKDONJSA-N 174.247 1.386 30 40 ADEB CCCCn1cc(C=O)cc1C#N 225298933 BOEAGKWCLDIKJK-UHFFFAOYSA-N 176.219 1.972 30 40 ADEB C=C(CC(C)C)C(=O)O 3650066 XQIHFGYUMFFCFG-UHFFFAOYSA-N 128.171 1.673 30 40 ADEB COc1ccc(N/C=N/C#N)cc1 11535694 YSRNIRBJKABZHZ-UHFFFAOYSA-N 175.191 1.616 30 40 ADEB CCCN(CCC)C[C@@H]1CO1 19257856 NJUWYHWXFJKQSC-SECBINFHSA-N 157.257 1.507 30 40 ADEB CC[C@H](C)CC#N 36466041 MMRQLDRBAXLMRH-LURJTMIESA-N 97.161 1.946 30 40 ADEB CN1[C@@H]2CC[C@@H]1CC(OC[C@@H]1CO1)C2 103716137 FCNOKGVSFUNMSU-FXPVBKGRSA-N 197.278 1.027 30 40 ADEB C/N=C\c1ccccc1O 104376479 XFDQQADEQRAUEK-TWGQIWQCSA-N 135.166 1.441 30 40 ADEB CCCN1CCC[C@H]1C=O 115792103 CTXUTPBKZYVRML-QMMMGPOBSA-N 141.214 1.060 30 40 ADEB N#CC[C@H]1COc2ccccc2O1 295020 PWZFEIJALHLRKF-QMMMGPOBSA-N 175.187 1.740 30 40 ADEB in-vitro O=C1COC(=O)/C1=C/c1ccccc1 1713786 NCACHNJDCPTIOU-RMKNXTFCSA-N 188.182 1.196 30 40 ADEB CSC(C)(C)C#N 5167722 BCTCSDKMQQXRKZ-UHFFFAOYSA-N 115.201 1.652 30 40 ADEB in-vitro C#CC(=O)c1ccc(OC)cc1 6018188 QVJCRRJXMMPQKP-UHFFFAOYSA-N 160.172 1.511 30 40 ADEB N#CCOCC(F)(F)F 12505112 DZSRLWBIKNKIHO-UHFFFAOYSA-N 139.076 1.089 30 40 ADEB in-vitro CN1CCC(=O)C2=C1CCCC2 27986670 MSYQUEJEVWDZTR-UHFFFAOYSA-N 165.236 1.719 30 40 ADEB C=CC(=O)CC(C)C 33505711 CMXNFXBFNYHFAL-UHFFFAOYSA-N 112.172 1.788 30 40 ADEB in-vitro N#CCC[S@@](=O)c1ccccc1 33975292 CQJURYFKBQFZIV-LBPRGKRZSA-N 179.244 1.708 30 40 ADEB N#Cc1nnc(-c2ccccc2)o1 75560770 KYRNWWWBJSHFJL-UHFFFAOYSA-N 171.159 1.608 30 40 ADEB in-vitro C#CCn1c(C(C)=O)cc(C#N)c1C 78404466 UUTOPLAXLSPHKZ-UHFFFAOYSA-N 186.214 1.504 30 40 ADEB N#Cc1ccc2c(c1)NC(=O)CCC2 95080208 FQVZGVGNHKZDED-UHFFFAOYSA-N 186.214 1.833 30 40 ADEB in-vitro N#Cc1nccc(Cl)c1F 95933286 MBJZPNGVCQEXGA-UHFFFAOYSA-N 156.547 1.746 30 40 ADEB CC1(C)[C@@]2(C=O)CC[C@@]1(C(=O)O)C2 103708521 FFMRVUMRKCLTOM-UWVGGRQHSA-N 182.219 1.466 30 40 ADEB CC(C)n1cc(C#N)c([N+](=O)[O-])n1 206221054 UJVAQKVQMGTCNU-UHFFFAOYSA-N 180.167 1.244 30 40 ADEB N#C[C@@H](N)C(=O)c1ccccc1Cl 238635372 JTIMFWDSPJWYHX-MRVPVSSYSA-N 194.621 1.374 30 40 ADEB C#C[C@H](NC1CSC1)C(C)(C)C 306528689 CCRKAIKHXPRORU-VIFPVBQESA-N 183.320 1.739 30 40 ADEB Cc1ccc(F)c(/C(N)=N/O)c1 2547290 JJVMZGRFBWOPFV-UHFFFAOYSA-N 168.171 1.229 30 40 ADEB C#CCOc1ccc2c(c1)OCO2 6780271 PBXQHZCLNWGBAZ-UHFFFAOYSA-N 176.171 1.427 30 40 ADEB ON=C(C(F)(F)F)C(F)(F)F 17401603 YVQTYCGUGOVSCD-UHFFFAOYSA-N 181.035 1.941 30 40 ADEB N#Cc1cc(C2CC2)ccn1 82409209 VSKDLXHJVZLEGP-UHFFFAOYSA-N 144.177 1.831 30 40 ADEB in-vitro C#C[C@]1(O)CCC[C@@H](C)C1 1665379 YXHKSLYHWCBOIN-BDAKNGLRSA-N 138.210 1.561 30 40 ADEB CN(C)/C=C1/CCCC1=O 22124049 ZDMLTTPLWSNBND-SREVYHEPSA-N 139.198 1.185 30 40 ADEB N#Cc1c(C2CC2)ccnc1N 39135566 HALXYEXDUURJCZ-UHFFFAOYSA-N 159.192 1.413 30 40 ADEB N#Cc1nc2cccc(O)c2s1 45238080 YFUKYGGVCWVMMU-UHFFFAOYSA-N 176.200 1.874 30 40 ADEB C=CCNC(=O)c1sc(C)nc1C 65591259 IKYQLKFKROKWTM-UHFFFAOYSA-N 196.275 1.676 30 40 ADEB COC(=O)[C@@H]1CC2=CC(=O)CC[C@@H]2C1 217914407 TTWSQOWCOCRNTP-APPZFPTMSA-N 194.230 1.475 30 40 ADEB CN(C)C=Nc1ccc(Cl)nn1 255995787 PXNSZQOCCRKKAQ-UHFFFAOYSA-N 184.630 1.351 30 40 ADEB CCOC(=O)[C@@]1(CC#N)CCCC1=O 4106861 JCJCJDQOARRSAJ-SNVBAGLBSA-N 195.218 1.203 30 40 ADEB C#CCNCCCCC 7261209 PZDKPUHSLZLJNI-UHFFFAOYSA-N 125.215 1.399 30 40 ADEB CCOc1ccccc1OC[C@H]1CO1 19515277 DJOGZXNBSUIGKG-SECBINFHSA-N 194.230 1.863 30 40 ADEB in-vitro CC#CC(=O)OC(C)(C)C 34582389 SQMITIWFLFJKAL-UHFFFAOYSA-N 140.182 1.351 30 40 ADEB Cc1nc(CC#N)co1 36533176 WYPZNJNOPIFFMQ-UHFFFAOYSA-N 122.127 1.049 30 40 ADEB C#Cc1cc(O)cc(O)c1 39049111 IBVOCRDZMOXCHI-UHFFFAOYSA-N 134.134 1.079 30 40 ADEB CC(=O)C1(C#N)CCCC1 39068757 IAAKWLLWPBACJD-UHFFFAOYSA-N 137.182 1.659 30 40 ADEB C=C[C@@H](O)c1ccncc1 72230701 NQBKFQVIROMZEP-MRVPVSSYSA-N 135.166 1.301 30 40 ADEB O=C(NC[C@H]1CO1)NC1CCCCC1 95096827 YCRGUAJTIDROCH-VIFPVBQESA-N 198.266 1.017 30 40 ADEB CC(=O)/C(=N\O)[C@@H]1[C@H](CC#N)C1(C)C 100748659 JHPAYJKVOPFBFW-YDJLVNIZSA-N 194.234 1.591 30 40 ADEB biogenic C#CC12CC(C1)C2 196426048 KRVQVJPCFVMTHR-UHFFFAOYSA-N 92.141 1.420 30 40 ADEB C=C[C@H](C)NCC1(C)COC1 229196310 VUZWXXRXWOBIPX-QMMMGPOBSA-N 155.241 1.187 30 40 ADEB C=CCOC(=O)N1CCCC[C@H]1C=O 308607483 XBKNPFKKUUOHAH-VIFPVBQESA-N 197.234 1.362 30 40 ADEB Cc1ccsc1[C@@H]1CNC[C@@H]1C#N 409422618 ISJXKXVBTNBAMG-DTWKUNHWSA-N 192.287 1.883 30 40 ADEB C=CC[C@@]1(O)C(=O)Nc2ccccc21 280837 DFYBEJXLQXRVCP-NSHDSACASA-N 189.214 1.402 30 40 ADEB COC(=O)C#Cc1ccccc1Cl 345412 ZFZAZEWQSDUUER-UHFFFAOYSA-N 194.617 1.865 30 40 ADEB CCOc1ccc(CC(=O)NO)cc1 4548572 NSXWKHBHFBONNS-UHFFFAOYSA-N 195.218 1.133 30 40 ADEB COC(=O)[C@@H](C)/N=C/c1ccccc1 17780039 KFRXBPMQYDULFE-YXYQAXARSA-N 191.230 1.667 30 40 ADEB C/C(Cn1nc(C)cc1C)=N\O 32937966 SMSZXJUIBZVLLN-JXMROGBWSA-N 167.212 1.350 30 40 ADEB in-vitro O=C[C@@H]1CCO[C@H]1c1ccccc1 33369641 KWXZFFHOJDWLRB-QWRGUYRKSA-N 176.215 1.963 30 40 ADEB CC[C@]1(C(=O)OC)OC1(C)C 39088147 ACQRELWZMREZET-MRVPVSSYSA-N 158.197 1.117 30 40 ADEB N#CCC(=O)c1ccc2c(c1)CCO2 50892276 KZMZQUCPBMXZBR-UHFFFAOYSA-N 187.198 1.718 30 40 ADEB FC(F)(F)S 59447605 MFLLMKMFWIUACU-UHFFFAOYSA-N 102.080 1.436 30 40 ADEB in-vitro N#Cc1c[nH]c2c([N+](=O)[O-])cccc12 89204132 FKXLWNFFDVCTEE-UHFFFAOYSA-N 187.158 1.948 30 40 ADEB CC[C@H](/C(C)=N/O)S(=O)(=O)CC 96524622 QDBVXTDZCCOSFE-UQBZRGDZSA-N 193.268 1.050 30 40 ADEB O/N=C\C1=CC2C=C[C@H]3C1[C@@H]3C=C2 104283301 SMEHXSHGJJOGAL-ZALGYFSNSA-N 173.215 1.991 30 40 ADEB CC(C)(C)OC(=O)N1CCC[C@H]2O[C@H]21 306287687 LMEUWPRMSAYCBV-HTQZYQBOSA-N 199.250 1.742 30 40 ADEB CO/C(C)=C\C(C)=O 3592416 CDWAKLKSWYVUSL-XQRVVYSFSA-N 114.144 1.126 30 40 ADEB C=C1N(C(C)=O)N=C(C)C1(C)C 5296580 QANYGVQVFDNWDS-UHFFFAOYSA-N 166.224 1.764 30 40 ADEB COC(C#CC1CC1)OC 21984649 XILWRCNCTWJUGV-UHFFFAOYSA-N 140.182 1.019 30 40 ADEB Cc1cccn2cc(CC#N)nc12 36221901 AESZJTBUJATZNR-UHFFFAOYSA-N 171.203 1.709 30 40 ADEB in-vitro C#C[C@H](N)c1ccc(F)cc1 38948843 WVPIGYWIRWLMMC-VIFPVBQESA-N 149.168 1.459 30 40 ADEB in-vitro COC(=O)C(C)(C)CC#N 38972908 MUFRYLVLKAYCKU-UHFFFAOYSA-N 141.170 1.099 30 40 ADEB in-vitro C#CCn1ncc2ccccc2c1=O 41639640 ZDRSNBMFILUURI-UHFFFAOYSA-N 184.198 1.030 30 40 ADEB C#CC[C@H]1CCCCN1 62772339 FTKJGWQYSGSAHA-QMMMGPOBSA-N 123.199 1.152 30 40 ADEB C=C[C@](O)(CC(=O)O)C1CCCC1 63772387 FWCDUHQGYRQKEB-JTQLQIEISA-N 184.235 1.568 30 40 ADEB CCO/C=C(\C)C(=O)C(=O)OCC 72482165 IRKJMAORHOOJGK-VOTSOKGWSA-N 186.207 1.059 30 40 ADEB Cc1ccc2[nH]cc(C#N)c(=O)c2n1 82164583 CQFGDEVOZGHSPR-UHFFFAOYSA-N 185.186 1.103 30 40 ADEB COC(=O)Cc1cccc(C#N)c1C 83255364 SOROLWWIQKEHHG-UHFFFAOYSA-N 189.214 1.582 30 40 ADEB C/C=C\C(=O)CC 100155092 FEWIGMWODIRUJM-HYXAFXHYSA-N 98.145 1.542 30 40 ADEB CO[C@H](C)C[C@@H](C)C=O 146280900 AHRDTHMGWRODIC-RNFRBKRXSA-N 130.187 1.246 30 40 ADEB Cc1cc2cc[nH]c2nc1C#N 238508925 LZAPMNUNQRQQIT-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB COc1ccc(C(=NO)C(C)=O)cc1 382706920 UJKVHJAKMNMDHH-UHFFFAOYSA-N 193.202 1.463 30 40 ADEB ClC1(Cl)C[C@H]1COC[C@H]1CO1 86138 VSEHYLJQWWFICP-WDSKDSINSA-N 197.061 1.596 30 40 ADEB Cc1nnc(C)n1/N=C/c1ccco1 135488 COBJDQRPMFZRMM-UXBLZVDNSA-N 190.206 1.370 30 40 ADEB Cn1ncc(Br)c1C#N 225507 MLHTXTFSAKYMMD-UHFFFAOYSA-N 186.012 1.054 30 40 ADEB N/N=C(S)\N=C\c1ccc(F)cc1 3176788 NLWDPMWFHWEAFX-VZUCSPMQSA-N 197.238 1.404 30 40 ADEB O=C(/C=N/O)Nc1cccc(F)c1 4218566 RRBDCMDWXUILBY-BJMVGYQFSA-N 182.154 1.224 30 40 ADEB in-vitro CO/C(=N\O)c1cccc([N+](=O)[O-])c1 12631988 XFAUFGPUALGSHY-HJWRWDBZSA-N 196.162 1.377 30 40 ADEB C=CCCC(C)(C)CO 38415664 WIYYDFSDWKBPIX-UHFFFAOYSA-N 128.215 1.971 30 40 ADEB C=CCn1cnc2sccc2c1=O 40024286 UTYGFPRHQOQEPC-UHFFFAOYSA-N 192.243 1.644 30 40 ADEB CC(C)c1nccn1CC=O 43803618 SZBFHFLSSQXXII-UHFFFAOYSA-N 152.197 1.205 30 40 ADEB N#Cc1c(Br)ccnc1N 77027058 YHTGAADDVCCUGD-UHFFFAOYSA-N 198.023 1.298 30 40 ADEB Cn1ncc2c1C[C@@H](C#N)CCC2 575425264 SDQRMDGDURZQSA-QMMMGPOBSA-N 175.235 1.439 30 40 ADEB O=C1C(F)=C(O)CC[C@H]1F 953113935 FKHQPVAUMQUAKD-GSVOUGTGSA-N 148.108 1.427 30 40 ADEB Cc1c(C#N)c(=O)[nH]c2ccccc12 127862 XNWOEPJJGKULBS-UHFFFAOYSA-N 184.198 1.708 30 40 ADEB in-vitro C#Cc1cnc2ccccn12 24552046 FBTDPECEFKOJQL-UHFFFAOYSA-N 142.161 1.316 30 40 ADEB in-vitro CC(C)(C)c1nc(C#N)c(NN)o1 39947615 LCJOUPGKBCXCJA-UHFFFAOYSA-N 180.211 1.129 30 40 ADEB in-vitro COC(=O)[C@@]1(C#N)CC[C@@H]1C 85629914 VQIIPOWRZFKBER-POYBYMJQSA-N 153.181 1.099 30 40 ADEB in-vitro C/C(=N/O)c1ccccc1N 100067339 WRMSBMAMUDEZIW-POHAHGRESA-N 150.181 1.467 30 40 ADEB C[C@H](Oc1ccccc1)[C@@H]1CO1 150286045 OJVZVTXHMWMDSM-WPRPVWTQSA-N 164.204 1.853 30 40 ADEB O=C1c2ccccc2CC[C@]12CO2 4277586 CHGPYGOJOAHIJX-NSHDSACASA-N 174.199 1.585 30 40 ADEB CC/C(C)=N\Nc1nc(C)cc(=O)[nH]1 4533410 YMQFMTLSLUSZMM-SDQBBNPISA-N 194.238 1.276 30 40 ADEB C=CCc1cc(N)ccc1O 4823066 SGOSWUFBTCZVMV-UHFFFAOYSA-N 149.193 1.703 30 40 ADEB N#Cc1sc2ncccc2c1N 30822744 ZQNCIBNZNGNNOL-UHFFFAOYSA-N 175.216 1.750 30 40 ADEB C=CC[C@@H](N)C(F)(F)F 34408281 QONXYMBCSLLBKB-SCSAIBSYSA-N 139.120 1.452 30 40 ADEB N#C[C@@H](N)c1cc(F)c(F)c(F)c1 62711867 XCVARQUYKJAWDI-SSDOTTSWSA-N 186.136 1.627 30 40 ADEB O=C1C=C/C(=N/Nc2ccccc2)O1 95917816 LWDANRANEIDHTJ-XFXZXTDPSA-N 188.186 1.525 30 40 ADEB CO[C@@H](C)C[C@@H](CC=O)OC 104505462 MJSVCHIPSRCCAI-JGVFFNPUSA-N 160.213 1.015 30 40 ADEB COc1ccc2c(c1)c(C#N)cc[n+]2C 1727959 BEOKPCZXSVHQAV-UHFFFAOYSA-N 199.233 1.545 30 40 ADEB C[C@H](S)CS 4706612 YGKHJWTVMIMEPQ-VKHMYHEASA-N 108.231 1.235 30 40 ADEB endogenous,in-man C=CC[C@H](CC)C(=O)O 6001869 MCEBMFWJKMJTPD-LURJTMIESA-N 128.171 1.673 30 40 ADEB C[C@H](C#N)CC(=O)c1cccnc1 33426679 RUYMBISHAPEKDL-QMMMGPOBSA-N 174.203 1.814 30 40 ADEB in-vitro C#CCOc1cccc(O)c1 34962463 FTDMYZWKKGITHT-UHFFFAOYSA-N 148.161 1.404 30 40 ADEB in-vitro C#C[C@H]1CCCCO1 37628872 ZKTKNSXLODIMFZ-ZETCQYMHSA-N 110.156 1.189 30 40 ADEB in-vitro Cc1cc(C)n(C)c1CC#N 213654154 SZQBJAXABRHSLY-UHFFFAOYSA-N 148.209 1.708 30 40 ADEB C/C=C(/C)C(C)=O 2036684 ZAMCMCQRTZKGDX-PLNGDYQASA-N 98.145 1.542 30 40 ADEB CCOC(OCC)/C(C)=N\N(C)C 5048598 FDASLEWYESJOGS-NTMALXAHSA-N 188.271 1.323 30 40 ADEB CC(C)(O)C#Cc1ccoc1 5379434 DWQIXCXTHIFMNS-UHFFFAOYSA-N 150.177 1.402 30 40 ADEB CN(C)/C=N/N1CCCCCC1 11535741 XECRDYZLRRTEGY-MDZDMXLPSA-N 169.272 1.367 30 40 ADEB OCCC/N=C/c1ccccc1 18095989 WNHJLSFOWGPFFC-PKNBQFBNSA-N 163.220 1.488 30 40 ADEB C[C@@]1(C=O)CC1(F)F 34347219 ACNIAEWJDGNJQL-BYPYZUCNSA-N 120.098 1.231 30 40 ADEB C1[C@H]2[C@H]3C[S@+]4C[C@@H]3[C@@H]1C[C@@H]24 104057100 MECTUOWHJKYWHC-HMELBQQSSA-N 153.270 1.273 30 40 ADEB N#C[C@@H]1CCO[C@H]1C(F)F 225755140 CLPRIAUHUKWCNX-CRCLSJGQSA-N 147.124 1.180 30 40 ADEB C=CCSC(=S)NC 5412955 JWQBQSJNKACNBK-UHFFFAOYSA-N 147.268 1.410 30 40 ADEB N#CCc1c[nH]c2cccnc12 38876255 DBEHPSDNEHUNLN-UHFFFAOYSA-N 157.176 1.629 30 40 ADEB O=C(O)CO/N=C/c1cccc(F)c1 68892493 UKWZGYJBDVBUJM-VZUCSPMQSA-N 197.165 1.261 30 40 ADEB N#C[C@@]1(c2ccccc2)CCO1 95829985 WTCDXNWRIBOQHC-SNVBAGLBSA-N 159.188 1.826 30 40 ADEB Cc1nc2sccn2c1/C=N/O 17127305 WWFGVUGEIUIZMK-XBXARRHUSA-N 181.220 1.512 30 40 ADEB in-vitro N#CCCN1CCc2ccccc21 19808988 TUVNVZQRVAQHKU-UHFFFAOYSA-N 172.231 1.963 30 40 ADEB in-vitro CCC1(CC)O[C@]1(C)C(=O)OC 85657881 OMVAZKXVNZHTSG-MRVPVSSYSA-N 172.224 1.507 30 40 ADEB NOC(=O)CC1CCCCC1 87493200 QMUYMAZSIKLHCB-UHFFFAOYSA-N 157.213 1.374 30 40 ADEB N#Cc1ccc(CCO)s1 91366186 SQMLAGVIZKTNSF-UHFFFAOYSA-N 153.206 1.155 30 40 ADEB N#Cc1ccc(N)c2c(N)cccc12 96316112 MWMFYJIXQYIQCR-UHFFFAOYSA-N 183.214 1.876 30 40 ADEB CCOC(=O)[C@@H]1C[C@@H]2C[C@H](C=O)[C@@H]1C2 104357500 BSJZZKQIAVPBCF-DOLQZWNJSA-N 196.246 1.411 30 40 ADEB c1ccc2c(c1)OC[C@H]2[C@@H]1CO1 217547185 IQFVTHNMSJGYBE-SCZZXKLOSA-N 162.188 1.561 30 40 ADEB CC[C@](C)(S)CO 730493 COZIKQZFOXRFLC-YFKPBYRVSA-N 120.217 1.077 30 40 ADEB in-vitro C/C(=N\O)c1cscn1 16137242 YFQLOVCNGQOSHY-QPJJXVBHSA-N 142.183 1.341 30 40 ADEB O=C(/C=C\c1ccccc1)NO 17301769 UVDDFTZLVFIQFL-SREVYHEPSA-N 163.176 1.205 30 40 ADEB C=CCNCc1ccc(C#N)cc1 19875857 KGQGLITWGHURCA-UHFFFAOYSA-N 172.231 1.834 30 40 ADEB COc1ccc(C#CC(=O)O)cc1F 41206569 WHPIWKDLBCPGFE-UHFFFAOYSA-N 194.161 1.270 30 40 ADEB N#CCc1cncc(Cl)c1 44369737 NBTAZMVKUGINSL-UHFFFAOYSA-N 152.584 1.801 30 40 ADEB N#Cc1ccn2nccc2c1 95642863 ZFBQRIPCGDCQDF-UHFFFAOYSA-N 143.149 1.206 30 40 ADEB C[C@@H]1CC(=O)C=C(O)C1 103643516 MNOUUYHZNVGKSQ-YFKPBYRVSA-N 126.155 1.427 30 40 ADEB N#Cc1ccncc1OC1CCC1 135625995 IYPYMGKVMJGLSX-UHFFFAOYSA-N 174.203 1.885 30 40 ADEB O/N=C(\Cl)c1ccc(O)c(O)c1 228915231 OTSHATYZKSUKQO-CLFYSBASSA-N 187.582 1.472 30 40 ADEB COc1cccc([C@H]2CO2)c1 1686415 IJUUWUSPXYGGKY-SECBINFHSA-N 150.177 1.767 30 40 ADEB in-vitro C=CCSc1ncc(C)c(=O)[nH]1 5594628 CVYULNJRCJSOMY-UHFFFAOYSA-N 182.248 1.356 30 40 ADEB CC(=O)c1ccc(C#CCO)cc1 22203378 ZDWUXXJOKZULDC-UHFFFAOYSA-N 174.199 1.233 30 40 ADEB N#Cc1ccc(-c2ncc(O)cn2)cc1 32233844 UNIRNYGPLVCJSP-UHFFFAOYSA-N 197.197 1.721 30 40 ADEB COC(=O)[C@@H]1O[C@]1(C)CC(C)C 34408255 CHDPFSSLPNAEOS-IONNQARKSA-N 172.224 1.363 30 40 ADEB C[C@H]1CN/C(=N/c2cccnc2)S1 35294262 QAZJMVYSMAMQDG-ZETCQYMHSA-N 193.275 1.794 30 40 ADEB in-vitro C#Cc1cc([N+](=O)[O-])ccc1OC 36533583 CBPBUPVYLMUBQH-UHFFFAOYSA-N 177.159 1.585 30 40 ADEB N#Cc1c(F)cccc1S 39088555 YGSXELOTRXBZNN-UHFFFAOYSA-N 153.181 1.986 30 40 ADEB in-vitro O=CCC[C@@H]1CCCO1 60710385 HLTCUAKDVXMDQE-SSDOTTSWSA-N 128.171 1.145 30 40 ADEB C=C1CC[C@@](C)([C@@H](O)C(=O)O)C1(C)C 72207030 KTZPYQKZBLLNKR-KWQFWETISA-N 198.262 1.814 30 40 ADEB N#Cc1cc(C(=O)O)ccc1Cl 75847061 FYNLALHBLSJPBQ-UHFFFAOYSA-N 181.578 1.910 30 40 ADEB in-vitro C=C[C@@H]1CCC[C@H]1O 81915353 VROPFTPHFBHMLL-RNFRBKRXSA-N 112.172 1.333 30 40 ADEB CN(C)/C=C1/CCCCCC1=O 82545863 QEFBVPUSEYVJMG-HJWRWDBZSA-N 167.252 1.965 30 40 ADEB in-vitro N#Cc1coc(Cl)n1 95936576 LCWUBFNXCPJSSC-UHFFFAOYSA-N 128.518 1.200 30 40 ADEB in-vitro C#CCC1(C(=O)O)CC(C)C1 96509244 RLVRUJCHBAZDNV-UHFFFAOYSA-N 152.193 1.511 30 40 ADEB CCC[C@@](C)(O)/C(C)=N/O 104200783 RWRUCOMSHXVBJK-UQBZRGDZSA-N 145.202 1.388 30 40 ADEB CCC[C@H]1OCC[C@H]1C=O 217553689 OUXWBSNGSBYDSA-JGVFFNPUSA-N 142.198 1.391 30 40 ADEB C=C(C)c1nccnc1N 642882868 HBLZKAIDJWSWNM-UHFFFAOYSA-N 135.170 1.092 30 40 ADEB CC(=O)/C(=N/O)Nc1ccc(C)cc1 5363089 ISFGTSPPVIQCHO-UHFFFAOYSA-N 192.218 1.784 30 40 ADEB COc1cccc([C@H](N)C#N)c1 20173235 QWGBIYUMPYRMIB-SECBINFHSA-N 162.192 1.219 30 40 ADEB COc1c(F)cc(C#N)c(F)c1F 26893414 KBJMONBBPHPQIG-UHFFFAOYSA-N 187.120 1.984 30 40 ADEB N#Cc1cnn(CC2CCCC2)c1 96526493 OAXVHESAJYKKBM-UHFFFAOYSA-N 175.235 1.945 30 40 ADEB CC(=O)/C=C(\O)C(F)(F)F 100027516 HZWABPCDJWBJSC-RQOWECAXSA-N 154.087 1.580 30 40 ADEB C/C(=N/O)[C@H]1/C(=N\O)C[C@H]2[C@H]1C2(C)C 103984583 HZNCCVUDDGMZDN-ZWVLPHHLSA-N 196.250 1.959 30 40 ADEB CNc1nn(-c2ccccc2)nc1C#N 256046459 GAYAAHYAOJGPAN-UHFFFAOYSA-N 199.217 1.181 30 40 ADEB C(=N/N1CCOCC1)\c1ccsc1 3276042 RPSVTGXDXLVAEQ-JXMROGBWSA-N 196.275 1.414 30 40 ADEB CCOc1ccc(C/C(N)=N/O)cc1 6439616 VZMITSOPBPRNMR-UHFFFAOYSA-N 194.234 1.374 30 40 ADEB N#Cc1ccc2c(c1)NCCO2 8699804 CLEDRPFTOHBJSE-UHFFFAOYSA-N 160.176 1.363 30 40 ADEB in-vitro C#CC[C@H](O)c1ccccc1 12361905 WBUZTCYOCCUTDV-JTQLQIEISA-N 146.189 1.743 30 40 ADEB in-vitro CN1CCC(S)(S)CC1 31719572 CJIDRCUXDJRXBZ-UHFFFAOYSA-N 163.311 1.268 30 40 ADEB CC[C@@H](/C(N)=N/O)c1ccccc1 38614177 LBNGVSCNLKMRNM-SECBINFHSA-N 178.235 1.927 30 40 ADEB in-vitro N#Cc1ccc([C@H]2CCNC2)cc1 44135386 BHNNXQXXZAYRIC-NSHDSACASA-N 172.231 1.635 30 40 ADEB COCC1(C#N)CCC1 85390301 KNFQUIAEHPLNEH-UHFFFAOYSA-N 125.171 1.327 30 40 ADEB C[C@@H]1CCC[C@H](OS(C)(=O)=O)C1 96379064 DJEAINHKOPMWTP-SFYZADRCSA-N 192.280 1.541 30 40 ADEB C#CCNC(=O)N1C[C@H](C)CC[C@@H]1C 97010156 UDEIDNDUILORBQ-ZJUUUORDSA-N 194.278 1.450 30 40 ADEB C=C1CC[C@]2(C(C)=O)CO[C@]1(C)O2 102950830 UBHGCQCEMZTODD-NXEZZACHSA-N 182.219 1.427 30 40 ADEB CN(C)/C=N\CCc1ccccc1 104076046 KPDUVWBTRFPCGC-BENRWUELSA-N 176.263 1.819 30 40 ADEB Cc1ccncc1/C=N\O 104342316 JBSWGNVOAQLAAA-UITAMQMPSA-N 136.154 1.198 30 40 ADEB CCN(CC)c1c(N)cc(C#N)n1C 225863802 MODCCMWTKKUYBS-UHFFFAOYSA-N 192.266 1.325 30 40 ADEB N#CCN1Nc2ccccc2N1 504224516 JOWHJLJALFNSOV-UHFFFAOYSA-N 160.180 1.180 30 40 ADEB O=C[C@H]1C[C@@H](OC(F)(F)F)C1 1857794718 NEEMTIJYTPLEEZ-SYDPRGILSA-N 168.114 1.500 30 40 ADEB Cc1cc(=O)n(CC#N)c2ccccc12 480227 GZWLNRLWVGFZRI-UHFFFAOYSA-N 198.225 1.834 30 40 ADEB O/N=C/c1ccc(-n2ccnc2)cc1 12505698 YFVQUIRFZRRYKD-KPKJPENVSA-N 187.202 1.680 30 40 ADEB in-vitro CN(C)[C@@H](C#N)C(=O)c1ccccc1 31638326 ZVVFZPOTKCBCCX-JTQLQIEISA-N 188.230 1.323 30 40 ADEB N#Cc1cc(Cl)cc(C(=O)O)c1 35322937 CAZBPYYWJAVBMY-UHFFFAOYSA-N 181.578 1.910 30 40 ADEB C#Cc1ccc2c(c1)CCC2=O 36533569 YSDHGTLYNPEPDD-UHFFFAOYSA-N 156.184 1.797 30 40 ADEB O=[P+](O)c1ccccc1 38322132 KNQVWTDLQQGKSV-UHFFFAOYSA-O 141.086 1.047 30 40 ADEB C/C(=N\C(C)C)NC(C)C 38362802 SYCZCVFOEPCWBF-UHFFFAOYSA-N 142.246 1.811 30 40 ADEB in-vitro C[C@H](N)c1cc(C#N)ccc1F 75845420 VUFKNZPRTMDINV-LURJTMIESA-N 164.183 1.717 30 40 ADEB CC#CCCCC(=O)O 82707837 MHGHBWVIEFLKBM-UHFFFAOYSA-N 126.155 1.265 30 40 ADEB in-vitro OCC#Cc1ccc(F)c(Cl)c1 95632845 LLIYFVZLDVXJKE-UHFFFAOYSA-N 184.597 1.823 30 40 ADEB Cc1ccc([C@@H](CC#N)NN)cc1 104561049 JMWGPIYTKLCPAX-SNVBAGLBSA-N 175.235 1.413 30 40 ADEB CC(C)(C#N)C(C)(C)c1nnn[nH]1 52306 XTTUDGKWTOHWNT-UHFFFAOYSA-N 179.227 1.027 30 40 ADEB CCOC(=O)[C@]1(CC)OC1(C)C 1589670 RRJRTUBEPSUERK-VIFPVBQESA-N 172.224 1.507 30 40 ADEB C[C@@H](C(=O)O)[n+]1c[nH]c2ccccc21 6260197 KPWHLUYPAQJXFJ-ZETCQYMHSA-O 191.210 1.101 30 40 ADEB CCOc1ccccc1C/C(N)=N\O 6439870 MYDKFVXYAAWJIL-UHFFFAOYSA-N 194.234 1.374 30 40 ADEB C=CCOc1ccncc1 15894714 YQWDMKIKZNHLOU-UHFFFAOYSA-N 135.166 1.646 30 40 ADEB N#CCC[C@@H]1CCCCO1 34407646 BQXASVKKJVHYGI-QMMMGPOBSA-N 139.198 1.859 30 40 ADEB in-vitro C[C@@H]1CCC[C@@H]1C#N 34414095 ZJIHBZDKEFKVBZ-RNFRBKRXSA-N 109.172 1.946 30 40 ADEB N#Cc1cc2ccc(N)cc2[nH]1 45817271 MNEBAWCHNGDKOY-UHFFFAOYSA-N 157.176 1.622 30 40 ADEB C[C@@]1(C2CC2)CO1 55027071 IRIFIHXZWKAADH-LURJTMIESA-N 98.145 1.185 30 40 ADEB COc1cccc2c(/C=N/O)c[nH]c12 83311914 XDZQHHWUOFXYKY-WUXMJOGZSA-N 190.202 1.985 30 40 ADEB CO[C@H](C#N)c1ccsc1 85090821 FHUVIDQCGRLAEA-SSDOTTSWSA-N 153.206 1.959 30 40 ADEB N#CC1CC2(C1)CC(C(=O)O)C2 95348414 ADUDROSLTSCLAT-UHFFFAOYSA-N 165.192 1.401 30 40 ADEB in-vitro COC(=O)CC[C@H]1CCCC/C1=N\O 100282602 ARSAFDDXCNXRDN-ITCPUHJZSA-N 199.250 1.960 30 40 ADEB C=C[C@@H]1OC[C@H](CCCCO)O1 139513828 ZRIQNCBHTRKTIC-DTWKUNHWSA-N 172.224 1.077 30 40 ADEB C=CCOC[C@H](C)OC(=O)C(C)C 1726427 GPLCZEINTGHOBL-VIFPVBQESA-N 186.251 1.777 30 40 ADEB c1csc(COC[C@H]2CO2)c1 4200086 HHAXOENJRXKJRX-ZETCQYMHSA-N 170.233 1.664 30 40 ADEB N#C[C@@H]1C(=O)O[C@@H]2CCCC[C@H]21 5082531 WPCKLDHNRJHJTM-BIIVOSGPSA-N 165.192 1.242 30 40 ADEB C=CCSc1nncn1C 5670087 FQSUZIPBMNMCMP-UHFFFAOYSA-N 155.226 1.093 30 40 ADEB C/C(=N\O)C(=O)c1cccs1 12416972 BFUQMDDUXVQBKN-VMPITWQZSA-N 169.205 1.781 30 40 ADEB N#Cc1cccc2c1COC2=O 21994074 BFNMZJQMWPPBKE-UHFFFAOYSA-N 159.144 1.229 30 40 ADEB C#CCCN1CCC(OC)CC1 82496717 YMHVEJMIEKVIDO-UHFFFAOYSA-N 167.252 1.121 30 40 ADEB COC(=O)/C=C/CCCCC=O 91251959 LXCVPBJBGRZBNO-FNORWQNLSA-N 170.208 1.475 30 40 ADEB CCC(=O)C#CC(F)(F)F 199563881 PEVVQFPOELWSKK-UHFFFAOYSA-N 150.099 1.531 30 40 ADEB C[C@@H]1[C@@H](C#N)CN1C(=O)OC(C)(C)C 710676181 FIKMQIMWCSDETR-SFYZADRCSA-N 196.250 1.765 30 40 ADEB N#C[C@H](C=O)c1cccs1 334172 IUWNCQBKXMGQLT-ZCFIWIBFSA-N 151.190 1.554 30 40 ADEB CC(C)(CCC#N)C(=O)O 1688221 PLIILVMAUXTNHO-UHFFFAOYSA-N 141.170 1.401 30 40 ADEB C=CC[C@H](O)/C=C/C 2243006 SIYWFIPUQCEZII-KNIZRNDPSA-N 112.172 1.500 30 40 ADEB Cc1nc([C@H](C)C#N)c[nH]1 22116275 BCFRRFKHRJSWTQ-RXMQYKEDSA-N 135.170 1.345 30 40 ADEB N#Cc1ncc(F)c2cc[nH]c12 44713284 ITUKEIFNDMDMMA-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB N#Cc1ccnc(C2CC2)c1 67802490 NKYRSYFRCRGILM-UHFFFAOYSA-N 144.177 1.831 30 40 ADEB in-vitro C[C@@H]1O[C@H](C)C[C@H]1S 91297571 WBELUTNLJPCIHS-NGJCXOISSA-N 132.228 1.482 30 40 ADEB endogenous,in-man N#CC(C#N)C(=O)c1ccccc1N 98175213 XPNIXXFEWVSJLH-UHFFFAOYSA-N 185.186 1.115 30 40 ADEB CN(C)/C=C1/C[C@@H]2C=CC=C2C1=O 101027464 KAMLUDJJIRVIKR-FZGDARCMSA-N 175.231 1.517 30 40 ADEB O=C1/C(=C\O)[C@@H]2C=C[C@H]3C=C[C@H]1[C@@H]32 102318645 QTYMCERUYGIAAK-RWTGGWDPSA-N 174.199 1.615 30 40 ADEB COc1cc(C=O)cc(C#N)c1OC 149163038 MBSQQVBEWZOIJB-UHFFFAOYSA-N 191.186 1.388 30 40 ADEB C[C@H](OC1CCCC1)[C@@H]1CO1 256054511 WPWHNLLYSPENNY-CBAPKCEASA-N 156.225 1.733 30 40 ADEB CCCC/N=C(\N)C(=N)NCCCC 1656010 AUYAVOMJRPEXGT-UHFFFAOYSA-N 198.314 1.511 30 40 ADEB C[N+](C)(C)C[C@@H]1CCCC/C1=N\O 16957343 PKQVHTMMUGOWCB-YHTNPHCKSA-O 185.291 1.713 30 40 ADEB N#C[C@@H]1CCCS1 32303122 WCHCAJNRBFUGJM-YFKPBYRVSA-N 113.185 1.406 30 40 ADEB in-vitro N#CCc1nccn1C(F)F 36379860 PVARDTHPGOARRX-UHFFFAOYSA-N 157.123 1.344 30 40 ADEB in-vitro C[C@@H]1CC2=C(CCCC2=O)NC1=O 39277988 FLMLEBLKNYPOER-ZCFIWIBFSA-N 179.219 1.150 30 40 ADEB N#Cc1cnc2c(c1)CCCN2 40165662 HIHAFJSYXOICCM-UHFFFAOYSA-N 159.192 1.311 30 40 ADEB N#CC1CCN(CC(F)(F)F)CC1 70212624 YMVHOMSEERJMNJ-UHFFFAOYSA-N 192.184 1.784 30 40 ADEB COC[C@@H](N)c1cccc(C#N)c1 104662599 VRQTVZNPCDOWSI-SNVBAGLBSA-N 176.219 1.204 30 40 ADEB C=C1CCCN(c2cc(C)ncn2)C1 618254143 GXPPNOMBKQHWJF-UHFFFAOYSA-N 189.262 1.941 30 40 ADEB CC1=CS(=O)(=O)OC(C)=C1 1578038 UHFWZYXXGGLZAS-UHFFFAOYSA-N 160.194 1.154 30 40 ADEB C[C@H]1CC(=O)C[C@@](C)(C#N)C1 1675328 OQNCPTDMDHJIPH-CBAPKCEASA-N 151.209 1.905 30 40 ADEB C=CCNC(=O)Nc1cccc(O)c1 1756376 MTTZAHDVXFJKIB-UHFFFAOYSA-N 192.218 1.700 30 40 ADEB C=C[C@@H](O)CN1C[C@H]1CC(C)C 4759330 MKDPVMLOONMDAR-DIOIDXFWSA-N 169.268 1.264 30 40 ADEB CCn1ccc(/C(C)=N/O)n1 12398969 HBGQPRHSTOKDGN-RMKNXTFCSA-N 153.185 1.101 30 40 ADEB Cc1cncc2c(C#N)c[nH]c12 95919797 VIQKGQMGTFSPPK-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB COc1cccc2c1C[C@H]1O[C@H]21 100234991 YYJLYBMQMIJMDG-NXEZZACHSA-N 162.188 1.691 30 40 ADEB C=C(C)C(=O)OCC(C)(F)F 225309688 VWQDEUSGTWBQJM-UHFFFAOYSA-N 164.151 1.761 30 40 ADEB COc1cccc(C#CCO)c1 2567248 SGDGRPDGRFOQJL-UHFFFAOYSA-N 162.188 1.039 30 40 ADEB in-vitro C=CCn1cnc(C(=O)OCC)c1C 35784454 SBFSGTHUCJKIKW-UHFFFAOYSA-N 194.234 1.554 30 40 ADEB C=C(CC(=O)c1ccccc1)C(=O)O 36466791 MXDYOAKQTRLNIB-UHFFFAOYSA-N 190.198 1.900 30 40 ADEB COc1ccc(CC#N)c(C)n1 66327851 DIWPDBFUFFUPCD-UHFFFAOYSA-N 162.192 1.465 30 40 ADEB C=C(C)CNCc1ccnn1C 70904771 CUYURPZJYWGAAG-UHFFFAOYSA-N 165.240 1.086 30 40 ADEB C=C(CC)[C@H]1CCCNC1 72208062 OJUPAWICLIJIBN-VIFPVBQESA-N 139.242 1.952 30 40 ADEB Cc1ccc2ncc(C#N)n2c1 82164227 AQTVMUSIWJOFNA-UHFFFAOYSA-N 157.176 1.514 30 40 ADEB C[C@H](N)c1ccccc1C#N 83592899 LGMNBLFPWQROHD-ZETCQYMHSA-N 146.193 1.578 30 40 ADEB CC1(C)CO[C@H](C=O)C1 256052400 NDPMNCZNLGUWFC-LURJTMIESA-N 128.171 1.000 30 40 ADEB Cc1c(C#N)cnc2ncccc12 1775955043 LYWTTXBXRQKYKZ-UHFFFAOYSA-N 169.187 1.810 30 40 ADEB CC1=CC(=O)C[C@@H]1C 6037355 XSOSLVVAKBKYRV-LURJTMIESA-N 110.156 1.542 30 40 ADEB O=CCCc1ccc2c(c1)OCCO2 19682839 FEGFSKLDRDANMP-UHFFFAOYSA-N 192.214 1.589 30 40 ADEB O=CC1CCC(F)CC1 34454792 OQRSBWCLDGFKRY-UHFFFAOYSA-N 130.162 1.714 30 40 ADEB N#Cc1cc(F)c2cc[nH]c2n1 44700177 DRGFWTZIWNNTBP-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB N#Cc1cc(NCCO)ccc1F 51636453 GUYZJYKSAGDFCT-UHFFFAOYSA-N 180.182 1.102 30 40 ADEB CC1(C)C(C=O)C1(C)C 59693097 IQBFNXYAKGOFOB-UHFFFAOYSA-N 126.199 1.868 30 40 ADEB C=CCn1cc(C=O)cc1C(C)=O 78404349 TYXUXPIOWZOIHN-UHFFFAOYSA-N 177.203 1.689 30 40 ADEB CO[C@@H]1CCCC[C@@H]1C=O 79407513 IHSRLLUTDXQOGD-HTQZYQBOSA-N 142.198 1.391 30 40 ADEB N#Cc1cnc(Cl)c(C(=O)O)c1 88187408 ISJINFXUEGJXTJ-UHFFFAOYSA-N 182.566 1.305 30 40 ADEB CC(C)Cn1cc(C#N)cn1 95093959 PKCMYBSACKUUJZ-UHFFFAOYSA-N 149.197 1.411 30 40 ADEB C/C(CC(C)C)=N\O 100005881 ZKALVNREMFLWAN-VOTSOKGWSA-N 115.176 1.883 30 40 ADEB in-vitro CN(C)C=NC(=O)c1ccccc1O 257351888 HRSJTXQRPZEJRZ-UHFFFAOYSA-N 192.218 1.122 30 40 ADEB Cc1cc(C#N)c2c(c1)NC(=O)C2 575440988 FJHDYKSJTRSWIK-UHFFFAOYSA-N 172.187 1.361 30 40 ADEB N#CCc1nc(-c2ccccc2)no1 3393986 SDGOZZSULWVMFC-UHFFFAOYSA-N 185.186 1.803 30 40 ADEB in-vitro CC[C@@H](O)C#CC(F)(F)F 5468414 PPPKFENWHORJHM-RXMQYKEDSA-N 152.115 1.323 30 40 ADEB CC[C@@H](O)C#CCN(CC)CC 5909852 RTRBLNJJOOUOHE-SNVBAGLBSA-N 169.268 1.103 30 40 ADEB N/C(=N/O)c1cc(F)ccc1F 6453252 UGBWDGSJHXFWJE-UHFFFAOYSA-N 172.134 1.059 30 40 ADEB CC(=O)Nc1cc(C#N)ccc1C 50212857 TWARPZCNCWESBS-UHFFFAOYSA-N 174.203 1.825 30 40 ADEB C=C(C)CN(C)CC(=O)N1CCCC1 58015366 UFIIATCEXSVGGO-UHFFFAOYSA-N 196.294 1.117 30 40 ADEB COc1cccc(C[C@H](C#N)CO)c1 63064089 JXRFZNCKOIFVOD-SNVBAGLBSA-N 191.230 1.370 30 40 ADEB Cc1cc(C#N)cnc1N(C)C 72221122 WSWVMJBGBSQQCJ-UHFFFAOYSA-N 161.208 1.328 30 40 ADEB Cc1ccc(C(=O)NC[C@@H]2CO2)s1 95096970 RTSCEOJEMFYUCP-SSDOTTSWSA-N 197.259 1.185 30 40 ADEB N#C[C@@H]1C[C@H]2CCCCN2C1 101417276 SRWHNGQWKIVCCI-DTWKUNHWSA-N 150.225 1.384 30 40 ADEB in-vitro CCOc1ccc(C(=O)CC=O)cc1 101835718 ADXTWFXETPIXEX-UHFFFAOYSA-N 192.214 1.857 30 40 ADEB N/N=C1/C[C@@H]2CCC[C@](O)(C1)C2 217620301 XRIAJQOVIITMQG-ZZUALLCQSA-N 168.240 1.016 30 40 ADEB C=C(C)[C@@H]1Cc2nc(N)nc(C)c2C1 248514 SJUHHZQYXMFGRA-QMMMGPOBSA-N 189.262 1.658 30 40 ADEB biogenic C=CCF 1845666 QCMKXHXKNIOBBC-UHFFFAOYSA-N 60.071 1.142 30 40 ADEB in-vitro O=C(OC[C@@H]1CO1)c1ccccc1 2019630 XRQKARZTFMEBBY-VIFPVBQESA-N 178.187 1.242 30 40 ADEB C=CCNC(=O)c1cc(Cl)ccn1 5725795 LAMKZJVCFAVBHN-UHFFFAOYSA-N 196.637 1.651 30 40 ADEB Cc1nc(SCC#N)c([N+](=O)[O-])[nH]1 15906919 VZSGONQDUWUESD-UHFFFAOYSA-N 198.207 1.242 30 40 ADEB CCNC1=CC(=O)C[C@H](C)C1 22127101 SBTDSEIWPKFIFO-SSDOTTSWSA-N 153.225 1.479 30 40 ADEB C=CCN(CC=C)C[C@H](N)CCC 36873487 AJSGFQQAHRYCPT-LLVKDONJSA-N 182.311 1.788 30 40 ADEB C#CCOCCNC(=O)OC(C)(C)C 39091236 POPGBGYTSRQYLK-UHFFFAOYSA-N 199.250 1.161 30 40 ADEB C#CC[C@@](C)(O)c1cccs1 57218594 FRDXQRCETRRHQG-SECBINFHSA-N 166.245 1.979 30 40 ADEB in-vitro O=C1C=CC2=CC(=O)C=CC(=C1)C2 68568414 JUKREFCALHUTKG-UHFFFAOYSA-N 172.183 1.507 30 40 ADEB N#Cc1cnccc1F 71864129 BIUGUCBZWRUHGY-UHFFFAOYSA-N 122.102 1.092 30 40 ADEB CCC[C@@]1(C)O[C@@H]1C(=O)OCC 84324789 IQCBCFAJTOQKBE-VXNVDRBHSA-N 172.224 1.507 30 40 ADEB C[C@]12C=CC(=O)[C@@H](O)[C@H]1CC=CC2 104327683 WNAMTQQRMGKEEE-MIMYLULJSA-N 178.231 1.459 30 40 ADEB N#Cc1ccc(C(=O)O)c(C=O)c1 104458227 AUHZESRDMADXNX-UHFFFAOYSA-N 175.143 1.069 30 40 ADEB N#CCCPCCC#N 2560425 BMNCJOAMYDWZAS-UHFFFAOYSA-N 140.126 1.492 30 40 ADEB CC(C)(O)/C(=N\O)c1cccs1 17118310 VVVLZUIOCLZYGB-CLFYSBASSA-N 185.248 1.697 30 40 ADEB N#Cc1nc(F)ccc1F 82049586 JSPRZDXXXSWLHX-UHFFFAOYSA-N 140.092 1.231 30 40 ADEB CCOCC1(C#N)CCC1 85390306 OCMSVFBKRHINMU-UHFFFAOYSA-N 139.198 1.717 30 40 ADEB CC1(C)[C@]2(C#N)CC[C@@]1(C)[C@@H](O)[C@H]2O 85398692 QQUXIOXOVHYTLZ-OEIWMXHLSA-N 195.262 1.058 30 40 ADEB CC1(C)C/C(=N\O)C(=NO)/C(=N/O)C1 217630979 TZNJGNXQNZRPTP-NXZHAISVSA-N 199.210 1.297 30 40 ADEB CC(=NC(N)=O)c1ccc(C)cc1 308238253 WZKFASIXDOOYKT-UHFFFAOYSA-N 176.219 1.883 30 40 ADEB S=C(S)OCCS 4429747 GTSBAALKVJRTMK-UHFFFAOYSA-N 154.281 1.148 30 40 ADEB COC1CCC(C=O)CC1 6385321 YRBWGQDHNJVXSO-UHFFFAOYSA-N 142.198 1.391 30 40 ADEB in-vitro C/C(=N/O)[C@@]1(C)CC=CC[C@@H]1C(=O)O 16974817 HBUWWXUHMUZAIQ-QNSKKYRESA-N 197.234 1.894 30 40 ADEB CCOC(=O)c1c[nH]c(/C=N\O)c1C 17300677 YITQISRRLPCFQD-WZUFQYTHSA-N 196.206 1.308 30 40 ADEB N#Cc1ccccc1Cn1ccnc1 19804792 BVIAXOIXKKTLLM-UHFFFAOYSA-N 183.214 1.803 30 40 ADEB COC(=O)/C=C/CCCC=O 32302552 OUWHHXAZYTVBRX-GQCTYLIASA-N 156.181 1.085 30 40 ADEB N#Cc1cnn(CC2CCC2)c1 95093961 XAOYLHBQTNOJGE-UHFFFAOYSA-N 161.208 1.555 30 40 ADEB O=C(O)C1C[C@H]2CCC[C@H](C1)C2=NO 103709324 QDCBCYFDEISDDF-GCJDJSOWSA-N 197.234 1.728 30 40 ADEB C=C(C)C(=O)OCC[C@@H](C)OC 2045808 NWKKCUWIMOZYOO-MRVPVSSYSA-N 172.224 1.531 30 40 ADEB O=C1C=Cc2cc(=O)cccc21 4268293 DEKAGHCKNZFVIE-UHFFFAOYSA-N 158.156 1.256 30 40 ADEB CN(CC#N)C(=O)c1ccccc1 34410152 GDBYUGHUQFIWPI-UHFFFAOYSA-N 174.203 1.282 30 40 ADEB in-vitro N#Cc1cccnc1C1CCNCC1 35075449 FQAWTXMAIUDAGF-UHFFFAOYSA-N 187.246 1.420 30 40 ADEB C#Cc1ccn(CCC)n1 72339514 WIQFOLSKYVOALP-UHFFFAOYSA-N 134.182 1.274 30 40 ADEB COc1cc(C#N)cc(Cl)n1 96867662 XHQQYIWTUFWASX-UHFFFAOYSA-N 168.583 1.615 30 40 ADEB O=C1C=C(O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]12 100714794 FJTCWKUCNYGDQY-ZHYWTAKUSA-N 162.188 1.449 30 40 ADEB CCO[C@H]1C(=O)C=CO[C@@H]1C(C)C 1585195 USMRDFLYZCJCKX-ZJUUUORDSA-N 184.235 1.529 30 40 ADEB C=CC[C@H](C(N)=O)C(C)C 2040875 HINLFAQOKAHXOD-ZETCQYMHSA-N 141.214 1.320 30 40 ADEB in-vitro CC[C@@H](S)CCO 5887830 PRJACVDGNSZBLE-RXMQYKEDSA-N 120.217 1.077 30 40 ADEB CSc1ccc(C#CCO)cc1 39320477 DBIJCILQQHERCZ-UHFFFAOYSA-N 178.256 1.752 30 40 ADEB C=CC[C@@H](N)CC 42395262 NENBPVJEHWLNLP-LURJTMIESA-N 99.177 1.300 30 40 ADEB in-vitro C=CCN(CC=C)[C@H]1CCNC1 42783298 MRNFSYQSQTWRLS-JTQLQIEISA-N 166.268 1.022 30 40 ADEB C#C[C@@H](CO)N[C@H](C)c1ccccc1 55501577 MRESQMGMIXCQGK-PWSUYJOCSA-N 189.258 1.331 30 40 ADEB C1C[C@@H]2C3C4[C@@H]([C@@H]13)[C@H]1O[C@@H]1[C@@H]42 104952434 LVUSYDBNFBHXAG-XGIIRPGDSA-N 148.205 1.286 30 40 ADEB C#Cc1c(F)c(F)nc(F)c1F 642887024 DSLVSUMIVRJZAJ-UHFFFAOYSA-N 175.084 1.619 30 40 ADEB C1CCCN(C[C@H]2CO2)CC1 22176744 ZIBMXJSDGVWPFD-VIFPVBQESA-N 155.241 1.261 30 40 ADEB CC[C@H](N)C#Cc1ccccc1 36419819 OQWASODKXMHVRT-NSHDSACASA-N 159.232 1.775 30 40 ADEB in-vitro O=CC1CCN(C2CCCC2)CC1 54239036 AQKNDQKLLTZYSX-UHFFFAOYSA-N 181.279 1.840 30 40 ADEB C=CCCCCC[C@H](N)C(=O)O 61957887 LKMSSWRWDBZUFC-QMMMGPOBSA-N 171.240 1.535 30 40 ADEB N#Cc1cccc(N2CCCCC2)n1 80116480 SUHWOUMZWOALQF-UHFFFAOYSA-N 187.246 1.944 30 40 ADEB CC1(C)C/C(=N\O)C(C)(C)O1 101781087 QXJBRVWXVJCOBN-RMKNXTFCSA-N 157.213 1.794 30 40 ADEB C[C@H](OCC1CCCC1)[C@@H]1CO1 256049624 ARFGCLQKNUTCMM-WPRPVWTQSA-N 170.252 1.981 30 40 ADEB Cc1[nH]c(=O)c(C#N)c2c1CCCC2 8686093 UELWLLSJFNZKKZ-UHFFFAOYSA-N 188.230 1.434 30 40 ADEB aggregator,in-vitro CCCC(=O)N[C@](C)(C#N)C(C)C 32735964 XYDVTVLUSZGMIX-SNVBAGLBSA-N 182.267 1.841 30 40 ADEB C=CC[C@H](N)C(F)(F)F 34408280 QONXYMBCSLLBKB-BYPYZUCNSA-N 139.120 1.452 30 40 ADEB CC(=N\O)/C(C)=N/N=C(C)/C(C)=N/O 111917695 PCJWXOPHXZGOHE-HFBXSBKTSA-N 198.226 1.523 30 40 ADEB C=C1CCCN(Cc2nnc(C)o2)C1 575606613 NHMOJBRYCCNYHT-UHFFFAOYSA-N 193.250 1.530 30 40 ADEB C#Cc1cnn(C2CCC2)c1 585142758 BAUGBXXKHKOJGQ-UHFFFAOYSA-N 146.193 1.589 30 40 ADEB C=CCOc1ncnc(C)c1C 585652677 SBRHYSDQUZEHES-UHFFFAOYSA-N 164.208 1.658 30 40 ADEB CC#CS(=O)(=O)c1ccc(C)cc1 399919 VOSCFWYOCZJNQB-UHFFFAOYSA-N 194.255 1.750 30 40 ADEB COc1cc(C)cc(OC)c1/C=N/O 2583683 MDCXHWHIARUACU-IZZDOVSWSA-N 195.218 1.820 30 40 ADEB C=CC#C[C@]1(O)C[C@H](C)N(C)C[C@H]1C 4693669 HERPIZXRZSGXDN-WOPDTQHZSA-N 193.290 1.267 30 40 ADEB CN(C)/C(N)=N/c1ccc(Cl)cc1 5688686 MGVSISZJBDDWFK-UHFFFAOYSA-N 197.669 1.848 30 40 ADEB CO[C@@H](C=O)Cc1ccccc1 38582878 ZDQYLDSAKBNTOZ-SNVBAGLBSA-N 164.204 1.443 30 40 ADEB C=CCNc1cc(C)ccn1 39050371 RIGWSMMVXIKKER-UHFFFAOYSA-N 148.209 1.988 30 40 ADEB C#Cc1ccc(CCN)cc1 44397789 IQKRPWVXIIUCCA-UHFFFAOYSA-N 145.205 1.169 30 40 ADEB N#Cc1cc2ccncc2nc1O 71255751 GHWASQLPDYYSCR-UHFFFAOYSA-N 171.159 1.207 30 40 ADEB CC(=O)/C=C/c1cn(C)nc1C 125868158 ZDCGNCJWGJVMPY-SNAWJCMRSA-N 164.208 1.331 30 40 ADEB C[C@@H](Oc1ccccc1)[C@H]1CO1 150286663 OJVZVTXHMWMDSM-PSASIEDQSA-N 164.204 1.853 30 40 ADEB C=CCOc1nc(C)sc1C(=O)O 218267735 GXPKXUMXLJKSHJ-UHFFFAOYSA-N 199.231 1.715 30 40 ADEB N#Cc1cc(Cl)c2c(c1)OCCO2 4205730 CEFHZQNIGUDOMB-UHFFFAOYSA-N 195.605 1.983 30 40 ADEB in-vitro N#C[C@@H]1Cc2ccccc2NC1=O 6117362 VKKXUYMZWXMMJH-QMMMGPOBSA-N 172.187 1.321 30 40 ADEB in-vitro CC[C@H]1CCCCN1CC#N 19852149 RXHHVICXMRATAH-VIFPVBQESA-N 152.241 1.774 30 40 ADEB in-vitro Cc1nnc(N2CCC2)c(C#N)c1C 32908957 KRTDEVQQCYKQGD-UHFFFAOYSA-N 188.234 1.175 30 40 ADEB C=CCN(CC=C)CCCCCN 52376560 WNVGMXCNJOKRQU-UHFFFAOYSA-N 182.311 1.789 30 40 ADEB CN(C)[C@@H](C#N)c1cc[nH]c1 72284438 IIJVWWMUVFDXAH-QMMMGPOBSA-N 149.197 1.141 30 40 ADEB in-vitro COc1ccc([C@H]2C[C@@H]2C=O)cc1 75422199 UQDKRXGUIOCKCI-MWLCHTKSSA-N 176.215 1.998 30 40 ADEB COc1cccc([C@@H]2C[C@@H]2C=O)c1 75422246 UVFUODFJJIRUOY-KOLCDFICSA-N 176.215 1.998 30 40 ADEB COCOc1ccc(C#N)cc1OC 75496469 NMRHHQDLKUFBIK-UHFFFAOYSA-N 193.202 1.550 30 40 ADEB CC[C@H]1OCC[C@H]1C=O 75523130 BIWHGSNZVKXHSK-NKWVEPMBSA-N 128.171 1.000 30 40 ADEB N#Cc1c[nH]c2cc(F)cnc12 95919817 JMMCIEBXLSALHE-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB in-vitro N#[N+]C1=C(O)CCCC1=O 140767803 RYKJHLDHDQWHEK-UHFFFAOYSA-O 139.134 1.362 30 40 ADEB Cc1nnc(/N=C2\CCCCCN2)o1 2659788 UCABFENGVDXUKW-UHFFFAOYSA-N 194.238 1.572 30 40 ADEB COc1c(C)cnc(CC#N)c1C 19844420 GYJNRAPPVNHXBA-UHFFFAOYSA-N 176.219 1.773 30 40 ADEB CN(C[C@H]1CO1)C1CCCCC1 22218639 XZDMWOSRQFJCLV-JTQLQIEISA-N 169.268 1.650 30 40 ADEB CC(C)C(=O)NC(C)(C)C#N 41043004 JXIVOFHBAAZANY-UHFFFAOYSA-N 154.213 1.061 30 40 ADEB C#CCCN(CC)CC 70159602 CGSBVEHGUHCRCB-UHFFFAOYSA-N 125.215 1.352 30 40 ADEB in-vitro CN(C)/C=N\c1ccccc1 100470316 SRPCLECGIYMIMN-NTMALXAHSA-N 148.209 1.908 30 40 ADEB C[C@@H](Oc1nccnc1C#N)C1CC1 585654347 HDZUMEULRHJEPX-SSDOTTSWSA-N 189.218 1.526 30 40 ADEB C#CCn1c(C)nc2ccccc21 337481 BVJTXVFAGWQFSW-UHFFFAOYSA-N 170.215 1.978 30 40 ADEB in-vitro C=C[C@@H]1CNCC[C@@H]1CC(=O)OCC 1598849 QPGDCJOLZVWGMX-NXEZZACHSA-N 197.278 1.351 30 40 ADEB CO/N=C\c1ccc([N+](=O)[O-])s1 5104497 ZIFPUXBUZIWMBC-DAXSKMNVSA-N 186.192 1.637 30 40 ADEB N/C(Cc1cccc(F)c1F)=N\O 36888614 RJERWWRYTCKRSW-UHFFFAOYSA-N 186.161 1.254 30 40 ADEB C=C(C)COC[C@H]1CCNC1 42772068 PQMHCSZULDXADT-VIFPVBQESA-N 155.241 1.189 30 40 ADEB CNC1=CC(=O)c2ccccc2C1=O 100349185 FEWFXZPGPSWQJK-UHFFFAOYSA-N 187.198 1.169 30 40 ADEB COc1ccc(/C=N\O)cc1C(=O)O 409049564 WNVNOYCYWNQJKA-YHYXMXQVSA-N 195.174 1.202 30 40 ADEB C/C=C\C=C/C=N\O 8612527 JVAZBPIFVPVRSK-NQAUEXIDSA-N 111.144 1.579 30 40 ADEB CCn1ccc(C(=O)/C=C/N(C)C)n1 12394866 MHBRQJBUPBSCEI-VOTSOKGWSA-N 193.250 1.161 30 40 ADEB C=CCN(CC=C)[C@H](CN)C(C)C 20281223 JIJJWYKEHYXNIF-LLVKDONJSA-N 182.311 1.644 30 40 ADEB C#CCN(C)[C@H](C)CCC 27204233 BSNWMBHBPLPDNI-SECBINFHSA-N 139.242 1.740 30 40 ADEB N#Cc1cccc2[nH]cc(C=O)c12 34200412 UEKTZTWPXLKXBB-UHFFFAOYSA-N 170.171 1.852 30 40 ADEB C=C[C@H]1CCC[C@@H]1O 38415626 VROPFTPHFBHMLL-BQBZGAKWSA-N 112.172 1.333 30 40 ADEB N#CCC(=O)c1ccc(Cl)nc1 44563830 MYDXNTWVXGABPR-UHFFFAOYSA-N 180.594 1.831 30 40 ADEB C=C(C)C[C@@H](CN)CC(=O)O 59239923 PASWFMDVINTBNV-SSDOTTSWSA-N 157.213 1.002 30 40 ADEB in-vitro N#Cc1cncc2c1CCC2 75529623 PUSDCJBEIWPQRN-UHFFFAOYSA-N 144.177 1.442 30 40 ADEB C=C1CCO[C@H](C)C1 82762040 VTBSDTXMEGMIBE-SSDOTTSWSA-N 112.172 1.742 30 40 ADEB N#Cc1cccc2nccn12 83267840 IWKMHQRMIFZPOB-UHFFFAOYSA-N 143.149 1.206 30 40 ADEB CCCCCC/C=N/NC(=N)N 104046064 KVMDUNHYVKHFFX-YRNVUSSQSA-N 170.260 1.426 30 40 ADEB CC(C)N1CCC[C@@H]1[C@H]1CO1 242495893 GRPWXZHDFZZMCJ-RKDXNWHRSA-N 155.241 1.258 30 40 ADEB COC(=O)c1cnc(N=[N+]=[N-])s1 1775955205 FHDLQIFYJOUKSY-UHFFFAOYSA-N 184.180 1.872 30 40 ADEB C/C=C/C=C1\OC(C)=C(C(C)=O)C1=O 1568235 IEASNDUVZHQRBP-WEHQGULRSA-N 192.214 1.909 30 40 ADEB C#CCCCC#CCN(C)C 1829890 HNEUORUGNRARMU-UHFFFAOYSA-N 149.237 1.355 30 40 ADEB CCC/C(=N/O)C(=O)OCC 16951568 DQWMCYRFSUZYJX-VURMDHGXSA-N 159.185 1.180 30 40 ADEB C#C[C@@H]1CCCCC[C@H]1O 16957866 XHVALGTUZARLIW-RKDXNWHRSA-N 138.210 1.561 30 40 ADEB CC(=O)OCc1cccnc1C#N 21988041 HFTYCPJXTBOSFA-UHFFFAOYSA-N 176.175 1.016 30 40 ADEB Cc1cc(C#N)ccc1CO 39061650 FWFZOFOJIGRTLM-UHFFFAOYSA-N 147.177 1.359 30 40 ADEB in-vitro Cc1ccn(C2CC2)c(=O)c1C#N 49805161 WLMBQFFCFTWWLD-UHFFFAOYSA-N 174.203 1.363 30 40 ADEB N#Cc1ccc(C(F)F)nc1 66327861 ZHDDGXQEIHENTC-UHFFFAOYSA-N 154.119 1.891 30 40 ADEB in-vitro CCc1ccc(C#N)cn1 72231256 CZYRKQKCSOWBAJ-UHFFFAOYSA-N 132.166 1.516 30 40 ADEB in-vitro Cn1cc(C=O)c2cc(C#N)ccc21 82393409 VBMKHTWSSPQKCR-UHFFFAOYSA-N 184.198 1.862 30 40 ADEB in-vitro C=CS(=O)(=O)c1cccc(C#N)c1 83255170 ZTFLDUNTGJPMLI-UHFFFAOYSA-N 193.227 1.475 30 40 ADEB in-vitro N#CCS(=O)(=O)c1cccc(F)c1 85347570 NRSBTJMXCKYTDF-UHFFFAOYSA-N 199.206 1.123 30 40 ADEB O=C(O)C#Cc1ccc(F)c(Cl)c1 95632878 SPRQIJHYBQIXSM-UHFFFAOYSA-N 198.580 1.915 30 40 ADEB N#Cc1cccc2ncnc(O)c12 95830487 MPVAOMGGGOLKDL-UHFFFAOYSA-N 171.159 1.207 30 40 ADEB in-vitro N#Cc1cnc2c(c1)CCCC2=O 98209974 WGTJAMHKBUZARV-UHFFFAOYSA-N 172.187 1.472 30 40 ADEB in-vitro C/C(=N/O)[C@H]1/C(=N\O)C[C@H]2[C@@H]1C2(C)C 102479353 HZNCCVUDDGMZDN-DKONFCDHSA-N 196.250 1.959 30 40 ADEB COCC1(C#N)CC(C)C1 218745456 ORSNYRXKIMPJEA-UHFFFAOYSA-N 139.198 1.573 30 40 ADEB CC(C)C/C(N)=C(/[O])[C@@]1(C)CO1 1560410243 XRZBXINTPUOBMZ-SECBINFHSA-N 170.232 1.422 30 40 ADEB CN=C(NC)c1ccccc1 2552397 LNWZWTFWTFMNQD-UHFFFAOYSA-N 148.209 1.282 30 40 ADEB C[N+](C)(C)C[C@H]1CCC/C1=N\O 16957576 NHKZUTVLCJZIBU-KGSKPCQNSA-O 171.264 1.323 30 40 ADEB C[C@H](O)C#Cc1ccc(F)c(F)c1 22203370 VASMVOPASBBRBV-ZETCQYMHSA-N 182.169 1.697 30 40 ADEB CC(C)N1CCC[C@H](C=O)CC1 57354228 ATZQIZSXZLLCFY-JTQLQIEISA-N 169.268 1.696 30 40 ADEB COc1ccc(C[C@H](C#N)CO)cc1 62720150 XFKVPNVRMASULE-SNVBAGLBSA-N 191.230 1.370 30 40 ADEB CCC(C#N)(CC)OC 85091124 FSAFOUOPIXABDR-UHFFFAOYSA-N 127.187 1.715 30 40 ADEB in-vitro NN=C1[C@H]2CCC[C@H]1CC(C(=O)O)C2 103709317 CLMRIAFYVGCBCH-WPZUCAASSA-N 196.250 1.212 30 40 ADEB C=C[C@@]1(C)C=COCCO1 953002149 DRDCELIPZBFEEJ-QMMMGPOBSA-N 140.182 1.492 30 40 ADEB C=C[C@]12COC(=O)C[C@@H]1CCC(=O)C2 1570521 OVBVDCISRFZNKZ-KWQFWETISA-N 194.230 1.475 30 40 ADEB OCC#Cc1cnc2ccccc2c1 2028680 BATAIOGYFWEXQV-UHFFFAOYSA-N 183.210 1.579 30 40 ADEB biogenic C#C[C@H]1CCCCC[C@@H]1O 5500515 XHVALGTUZARLIW-IUCAKERBSA-N 138.210 1.561 30 40 ADEB C=C(C)[C@H](O)C(C)C 5761301 DWLSOADTNMPXFH-ZETCQYMHSA-N 114.188 1.579 30 40 ADEB Fc1ccc2c(c1)CC[C@H]([C@@H]1CO1)O2 35635767 GVZDIJGBXSDSEP-MNOVXSKESA-N 194.205 1.918 30 40 ADEB in-vitro C#CC[C@@H](NC)c1ccccc1 51074877 GXRHHDMKONMETQ-LLVKDONJSA-N 159.232 1.970 30 40 ADEB in-vitro CNc1ccc(CC#N)cc1 51601627 FXWWFGCLMGIMOK-UHFFFAOYSA-N 146.193 1.794 30 40 ADEB C[C@H]1CC[C@@H](C=O)C1 79165993 CFABTXHHYMKPEQ-NKWVEPMBSA-N 112.172 1.622 30 40 ADEB in-vitro C[C@@H](O)[C@@H](C)/N=C/c1ccccc1 82169990 PUOVPJPGCIKJID-GIBIPJLXSA-N 177.247 1.875 30 40 ADEB C=CC(=O)Nc1cccc(C#N)n1 85221671 IWQXIAQSQAVTFP-UHFFFAOYSA-N 173.175 1.078 30 40 ADEB CC(C)(C)[C@@H](C#N)CC=O 98175445 UYHGGRZEOIZFPJ-SSDOTTSWSA-N 139.198 1.761 30 40 ADEB CCC(=N\O)/C(C)=N\O 104331008 AACZKKTXNWTCOF-XGXWUAJZSA-N 130.147 1.077 30 40 ADEB COC(=N)N(C)/N=C/c1ccccc1 4642608 HNJBXWLVIBPYPZ-CBYACJOPSA-N 191.234 1.533 30 40 ADEB C[C@H](C#N)NCc1ccccc1 20177450 IGJKPBJUVZCBSM-SECBINFHSA-N 160.220 1.688 30 40 ADEB SCCN1CCCC1 20437218 FJOXVWJOCNVDDI-UHFFFAOYSA-N 131.244 1.012 30 40 ADEB in-vitro C[C@H]1NCCn2c(C#N)ccc21 32626996 PSZHEDMAZKKNDT-SSDOTTSWSA-N 161.208 1.024 30 40 ADEB in-vitro O/N=C1/[C@H]2C[C@H]3C[C@@H]1[C@@H](O)[C@@H](C2)C3 33939069 BXKSYBSFYXAENA-IOHPYPJYSA-N 181.235 1.244 30 40 ADEB Cc1ccc(C[C@@H](C#N)CO)cc1 63064122 JTZNFDCGPJNSNX-NSHDSACASA-N 175.231 1.670 30 40 ADEB C=CCNC(=O)c1cc2occc2[nH]1 89893988 RAVVVXRVDSJRKS-UHFFFAOYSA-N 190.202 1.677 30 40 ADEB C=C(Cl)Cn1cc(N)c(C)n1 96528132 IYMSJRXZYUFGSA-UHFFFAOYSA-N 171.631 1.526 30 40 ADEB COc1cccc([C@H](C#N)C(C)=O)c1 133468 DXKKQRWUBKFFBE-LLVKDONJSA-N 189.214 1.891 30 40 ADEB in-vitro C=C(C)CCC[C@H](C)[C@H](O)C=O 1587839 GHEHLAKTQJFKHN-VHSXEESVSA-N 170.252 1.929 30 40 ADEB C#CCCCOCOCCOC 1613290 QLSGWCFHUKDBTB-UHFFFAOYSA-N 172.224 1.037 30 40 ADEB CCCC(N)(C#N)CCC 19277553 MZNLCHDTOHNJFL-UHFFFAOYSA-N 140.230 1.808 30 40 ADEB in-vitro Cc1cnc2nn(CCC#N)cc2c1 35655625 CGPQGJNIFYZSQN-UHFFFAOYSA-N 186.218 1.653 30 40 ADEB N#C[C@@H]1NCCc2ccccc21 39318191 OZCAXVJMDCPLEO-JTQLQIEISA-N 158.204 1.397 30 40 ADEB Cc1ccc2c(c1)c(=O)ccn2CC#N 40174201 JZQMRSJLCTWHIV-UHFFFAOYSA-N 198.225 1.834 30 40 ADEB CC/C=N/S 59959370 YSWZDINNLPTUNP-ONEGZZNKSA-N 89.163 1.312 30 40 ADEB N#C[C@H](CO)Cc1ccccc1 63064071 SHUVNTUSGZCKAQ-SNVBAGLBSA-N 161.204 1.361 30 40 ADEB C[C@H]1CC[C@@H](C#N)O1 88142965 UEAOJAJQUMKISH-WDSKDSINSA-N 111.144 1.077 30 40 ADEB CCOC(=O)c1cc(C#N)c(C)[nH]1 97463365 CJQWTNJZFKAIDQ-UHFFFAOYSA-N 178.191 1.372 30 40 ADEB C#Cc1cccc(N2C(=O)CCC2=O)c1 100259 GDFBYFFSWFEBHI-UHFFFAOYSA-N 199.209 1.321 30 40 ADEB C=CCCC(=O)CC 5768057 BSYCQORECWMSQX-UHFFFAOYSA-N 112.172 1.932 30 40 ADEB in-vitro C=CCN(CC=C)C[C@@H]1CCCNC1 21950451 PAPMCRXMURFCGV-GFCCVEGCSA-N 194.322 1.660 30 40 ADEB Cc1cc(C)c(C#N)c(C(=O)O)n1 43827564 DHRWDLAYEMNOAZ-UHFFFAOYSA-N 176.175 1.268 30 40 ADEB Cn1c(=O)oc2ccc(CC#N)cc21 82588168 KUIGYCIIRCNSCQ-UHFFFAOYSA-N 188.186 1.198 30 40 ADEB in-vitro CSC1(C#N)CCC1 83484145 IXZIHYOUGNOYFW-UHFFFAOYSA-N 127.212 1.796 30 40 ADEB Cn1ccc2c(C#N)cccc2c1=O 95628776 KGTFVVPACZPJLO-UHFFFAOYSA-N 184.198 1.410 30 40 ADEB CC(C)(N)c1cccc(C#N)c1 95761520 JRTLISHRHVGYSU-UHFFFAOYSA-N 160.220 1.752 30 40 ADEB C[N+](C)(C)C[C@@H]1CCC/C1=N/O 102967611 NHKZUTVLCJZIBU-HHHOFRBGSA-O 171.264 1.323 30 40 ADEB N#C[C@H]1CSCCS1 159877 DNXUGUHLOJHQLS-YFKPBYRVSA-N 145.252 1.359 30 40 ADEB in-vitro SCCNCc1ccccn1 4775676 GVNSSGZFWJZSBJ-UHFFFAOYSA-N 168.265 1.101 30 40 ADEB N#Cc1ccc2[nH]cc(C(=O)O)c2c1 26894746 PQKDHLJDXYCJRJ-UHFFFAOYSA-N 186.170 1.738 30 40 ADEB CC1(C)OCC[C@H]1C=O 33369648 QQQAKNMUMVKEMS-LURJTMIESA-N 128.171 1.000 30 40 ADEB C#Cc1cc([N+](=O)[O-])ccc1C 36533587 SRKFXZQFDIEEDY-UHFFFAOYSA-N 161.160 1.885 30 40 ADEB C[P+](C)(C)CC#N 38977319 LARYWSZLWGHBAZ-UHFFFAOYSA-N 116.124 1.417 30 40 ADEB C1=CC[C@]2(CCC[C@@H]3O[C@@H]32)COC1 95951335 XBODAFWHWKRVMU-DCAQKATOSA-N 180.247 1.901 30 40 ADEB C=CCn1c(C#N)cc(N)c1OC 225873012 AQRLIBOBRWADSB-UHFFFAOYSA-N 177.207 1.137 30 40 ADEB C=C(C)[C@@H]1CC[C@@](C)(O)C(=O)C1 4958420 JEQLRDRDFLXSHY-PSASIEDQSA-N 168.236 1.683 30 40 ADEB in-vitro COC(=O)C#Cc1cccc(F)c1 70834983 VJOULIAYOSQMCR-UHFFFAOYSA-N 178.162 1.350 30 40 ADEB Cc1cc(C#N)cnc1S 72222733 LNBAOWYMAUVSSJ-UHFFFAOYSA-N 150.206 1.550 30 40 ADEB CN(C)c1cnccc1C#N 84426514 HEIJVRLSSWPBDG-UHFFFAOYSA-N 147.181 1.019 30 40 ADEB in-vitro O=C1C=Cc2ccccc2OC1 90648178 AUXWDVCAVGNSQH-UHFFFAOYSA-N 160.172 1.661 30 40 ADEB in-vitro CCC#CCCOC(C)=O 98174980 RNUBXSIPDSOAFM-UHFFFAOYSA-N 140.182 1.353 30 40 ADEB N#C[C@@H](/N=N/c1ccccc1)C(N)=O 100435730 ITCMBSPLLVBGBV-POSNJMFHSA-N 188.190 1.148 30 40 ADEB N#C[C@]1(Cl)C[C@@H]2C[C@H]1[C@H]1O[C@H]21 104374679 MWHLSWVUCYUGOS-TVNFTVLESA-N 169.611 1.295 30 40 ADEB CCC[C@H](C)C=NO 256560537 MLVABGYALZSLBW-LURJTMIESA-N 115.176 1.883 30 40 ADEB CCCO/N=C/c1ccncc1 1670331 RBXKSORRZFOALP-DHZHZOJOSA-N 164.208 1.842 30 40 ADEB C=C[C@H](C)CCOC(C)=O 6036431 KZUOLSGYSYIQHE-ZETCQYMHSA-N 142.198 1.762 30 40 ADEB COC(=O)c1cccc(CCC=O)c1 38584214 ZDUJHVJJESWQOS-UHFFFAOYSA-N 192.214 1.605 30 40 ADEB in-vitro N#Cc1cc(Cl)cnc1C(=O)O 71289178 FIQQYYHLOMZXKH-UHFFFAOYSA-N 182.566 1.305 30 40 ADEB COc1ccc(NC(=O)/C=N\O)cc1 100362291 MDEHFNBKDPLEEJ-POHAHGRESA-N 194.190 1.094 30 40 ADEB N#C[C@@]1(Cl)C[C@H]2C[C@H]1[C@H]1O[C@H]21 104374673 MWHLSWVUCYUGOS-UOLFYFMNSA-N 169.611 1.295 30 40 ADEB C=CC[C@@]1(C(C)=O)CCOC1=O 141009858 BOMHYQNWTSAVMT-VIFPVBQESA-N 168.192 1.085 30 40 ADEB in-vitro CCn1c(C=O)cc(C#N)c1C 225300723 XCLPCEBUHHRWSA-UHFFFAOYSA-N 162.192 1.501 30 40 ADEB C=CCC(N)(CC=C)CCOC 2390244 WWXDWBZONUMYOE-UHFFFAOYSA-N 169.268 1.873 30 40 ADEB CCCCOCCOC[C@@H]1CO1 5821460 ACBFXJILDVSGGU-SECBINFHSA-N 174.240 1.219 30 40 ADEB N#C[C@H]1Cc2ccccc2NC1=O 6117342 VKKXUYMZWXMMJH-MRVPVSSYSA-N 172.187 1.321 30 40 ADEB in-vitro C=CCOc1cc(C#N)ccn1 26515596 ZFJGNAYYFXCXBB-UHFFFAOYSA-N 160.176 1.518 30 40 ADEB C#CCOc1cccc(OCC#C)c1 28901189 HSRDPYWXTZGWFQ-UHFFFAOYSA-N 186.210 1.711 30 40 ADEB in-vitro Cc1n[nH]c(-c2cccc(C#N)c2)n1 36960789 UVWHAYCHLAHEOI-UHFFFAOYSA-N 184.202 1.652 30 40 ADEB in-vitro CC(=N/N=C(C)/C(C)=N\O)/C(C)=N/O 103606063 PCJWXOPHXZGOHE-DBNPTOSZSA-N 198.226 1.523 30 40 ADEB CCCn1c(C=O)cc(C#N)c1C 225300776 IWBPXJXHIGXAEB-UHFFFAOYSA-N 176.219 1.891 30 40 ADEB C=CCc1cccc(C(=O)O)c1O 158279 YJLDIJDRZWBPEK-UHFFFAOYSA-N 178.187 1.819 30 40 ADEB COc1ccc2c(c1)OC/C2=N\O 5124163 YYHALSQIUVXMSN-CSKARUKUSA-N 179.175 1.266 30 40 ADEB biogenic Cc1ccc(C#N)c(C)n1 19414047 QGXZAZZCEUKMGZ-UHFFFAOYSA-N 132.166 1.570 30 40 ADEB C#CCOc1ccccc1CN 20083476 ZZJKDLUFTVPJGN-UHFFFAOYSA-N 161.204 1.157 30 40 ADEB in-vitro N#C[C@H]1NCCc2ccccc21 39318190 OZCAXVJMDCPLEO-SNVBAGLBSA-N 158.204 1.397 30 40 ADEB CCN1C[C@@H](C=O)c2ccccc21 60311040 FXENXYSNQXCRLU-VIFPVBQESA-N 175.231 1.809 30 40 ADEB Cc1c(C#CC(=O)O)cnn1C(C)C 72339647 SWGZRPGGFHAIGX-UHFFFAOYSA-N 192.218 1.209 30 40 ADEB C=CCN(CC=C)C[C@H](N)C(C)C 96319832 XZSNRGIBRMOPPE-NSHDSACASA-N 182.311 1.644 30 40 ADEB C#CCOc1ccc(C)nc1 146007501 OHCPVTAHMGNJLX-UHFFFAOYSA-N 147.177 1.402 30 40 ADEB O=C(O)[C@@]12CC[C@@H](C/C1=N\O)C2 217764632 DEDNFXSNQSQNEG-KKXJSJSASA-N 169.180 1.091 30 40 ADEB COC(=O)C1(C)CCC(C=O)CC1 575440681 LYNUASJJSIEHBF-UHFFFAOYSA-N 184.235 1.555 30 40 ADEB N#Cc1cccc(C(N)=S)c1 11919401 SUNZSUISYUKMAX-UHFFFAOYSA-N 162.217 1.192 30 40 ADEB CCCCN(C)C[C@H]1CO1 19278841 CIMFTARELSOHAN-QMMMGPOBSA-N 143.230 1.117 30 40 ADEB CCn1c(=O)c(C#N)cc2ccccc21 36626586 RZSOUXJCACJCSO-UHFFFAOYSA-N 198.225 1.893 30 40 ADEB C[C@@H](C=O)C1CCC1 78237069 ODYLHYMYWNXZFD-LURJTMIESA-N 112.172 1.622 30 40 ADEB COC1(C#N)CCCC1 85090807 AIQQWPIHPKNKDO-UHFFFAOYSA-N 125.171 1.469 30 40 ADEB in-vitro N#CC1(c2ccnnc2)CC1 575629101 JOQHXCSQPVKUDE-UHFFFAOYSA-N 145.165 1.032 30 40 ADEB N#C[C@@H]1CN(c2ccccc2)CC1=O 1740491 KLAOOJMGINIHGT-SECBINFHSA-N 186.214 1.215 30 40 ADEB O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCCC1 5630994 HDYMDFCVKQOLKD-WQCSVZFESA-N 194.278 1.711 30 40 ADEB CCC[C@@](C)(S)CCO 14589101 PSALIMFZUGITJC-SSDOTTSWSA-N 148.271 1.857 30 40 ADEB in-vitro N#Cc1ccn(-c2ccccc2)n1 14684058 XKXLUPDANJWFIJ-UHFFFAOYSA-N 169.187 1.744 30 40 ADEB C/C=C\C#Cc1cccc(=O)o1 16921734 UBJWZDDOVZMKOU-IHWYPQMZSA-N 160.172 1.567 30 40 ADEB C/C(=N/[N+](C)(C)C)c1cccc(C)n1 16978771 MHDXFUKKLUAIKC-RAXLEYEMSA-N 192.286 1.820 30 40 ADEB CC(C)(C)C(=O)N1CCC(=NO)CC1 19425057 HXTAZSWYWRXPQS-UHFFFAOYSA-N 198.266 1.485 30 40 ADEB CC(=O)Nc1cccc(OCC#N)c1 36984771 FDOIOEOYBVGQIY-UHFFFAOYSA-N 190.202 1.547 30 40 ADEB Cc1nn(C)c(C)c1CC#N 44368313 AHCMSQAKHJTWGG-UHFFFAOYSA-N 149.197 1.103 30 40 ADEB N#Cc1nc2cc(O)ccc2s1 45238079 DTXINWSDUBHXMK-UHFFFAOYSA-N 176.200 1.874 30 40 ADEB in-vitro CC[C@H](C)n1ccc(C#CC(=O)O)n1 72339532 HZFCOAIAGKJYOW-QMMMGPOBSA-N 192.218 1.290 30 40 ADEB Cc1ccc(F)cc1C#CC(=O)O 82501892 ZUFOPLPNXDRUGI-UHFFFAOYSA-N 178.162 1.570 30 40 ADEB CCOC(=O)c1ccc(CC#N)nc1 95698977 XBFIPBRBAAKJFI-UHFFFAOYSA-N 190.202 1.324 30 40 ADEB CN(C)/C=N\c1ccc([N+](=O)[O-])cc1 104079122 VBLAVCCSDMDOCP-YFHOEESVSA-N 193.206 1.816 30 40 ADEB CCc1ccc(C#N)n1CC 226021784 JSPLFJWXGRHXTB-UHFFFAOYSA-N 148.209 1.942 30 40 ADEB C=CCOc1ncnc2cnccc12 585654454 IBDFVOHCUUDJOE-UHFFFAOYSA-N 187.202 1.590 30 40 ADEB CP(C)(=O)c1ccc(C#N)o1 1887609504 GPAWFBIQEVMQDX-UHFFFAOYSA-N 169.120 1.399 30 40 ADEB O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1CCCC1 5630995 HDYMDFCVKQOLKD-DHARIXBFSA-N 194.278 1.711 30 40 ADEB N#C[C@H]1CCCC1=N 15980514 FRMJZJUVLPFLAB-RXMQYKEDSA-N 108.144 1.330 30 40 ADEB COc1cccc([C@H](C#N)N(C)C)c1 19934309 SXWCKQLCVWHVCF-NSHDSACASA-N 190.246 1.821 30 40 ADEB Cc1ccc(C#N)c(=O)n1CC(C)C 41605160 UZVJDCDHRVVMIK-UHFFFAOYSA-N 190.246 1.684 30 40 ADEB N#CCc1c(Cl)ncnc1Cl 44368298 DDMNWDFJPVUBNP-UHFFFAOYSA-N 188.017 1.849 30 40 ADEB CC1(C)CCC[C@@](N)(C#N)C1 70629093 FPVHWLRYVQKFBG-VIFPVBQESA-N 152.241 1.808 30 40 ADEB O=C1CC(Cc2ccccc2)=NO1 100234713 JNFSCUMWNDGKMZ-UHFFFAOYSA-N 175.187 1.532 30 40 ADEB CC(C)[C@H]1CCC(=O)[C@@H](C=O)C1 107639868 PBNFUGJUHRDCLM-DTWKUNHWSA-N 168.236 1.827 30 40 ADEB C=CCc1ccccc1C(=O)NC 139512997 KJSBISHCGAQOFK-UHFFFAOYSA-N 175.231 1.775 30 40 ADEB Cc1cc(C#N)nc2[nH]ccc12 238484754 NEHGZAVDOJRZPQ-UHFFFAOYSA-N 157.176 1.743 30 40 ADEB Cc1ccc(NN=C(C#N)C#N)cc1 332346 QWXZCLDAHBYABA-UHFFFAOYSA-N 184.202 1.810 30 40 ADEB CCCCCC/C(N)=N/O 2580874 MFARTVBWERMILW-UHFFFAOYSA-N 144.218 1.703 30 40 ADEB C#CC(C)(C)OCCOCCC#N 3040300 DXMPCWRXSFXWMX-UHFFFAOYSA-N 181.235 1.345 30 40 ADEB CC1(C)[C@@H]2CC[C@@]1(C=O)C(=O)C2 3638226 DLKVHFJZTKTFRS-GMSGAONNSA-N 166.220 1.581 30 40 ADEB in-vitro COc1ccc2[nH]cc(/C=N/O)c2c1 32095825 XSKYWVMEHIFNCR-WUXMJOGZSA-N 190.202 1.985 30 40 ADEB CC(C)Oc1ncc(N)cc1C#N 37759313 HRANYEYCQTYTRE-UHFFFAOYSA-N 177.207 1.323 30 40 ADEB C=CCN(CC=C)[C@H]1CCCNC1 42783275 XIKWNSBQPNZOKW-NSHDSACASA-N 180.295 1.412 30 40 ADEB N#Cc1cccc2c1OCO2 82046585 ABUFACZBIOTVCH-UHFFFAOYSA-N 147.133 1.287 30 40 ADEB CO[C@@]1(C#N)CCSC1 85091092 FNVNTRBYTGERTF-ZCFIWIBFSA-N 143.211 1.032 30 40 ADEB CCn1nccc1/C(C)=N/O 408717158 WKBDBKXGAPJYFU-RMKNXTFCSA-N 153.185 1.101 30 40 ADEB N#Cc1ccc(-c2nnco2)cc1 32625171 UXAAKLFBYMIAOB-UHFFFAOYSA-N 171.159 1.608 30 40 ADEB in-vitro N#Cc1cccc(CCN)c1 36455736 JSHAWLCRADHRGW-UHFFFAOYSA-N 146.193 1.059 30 40 ADEB CN(C)c1ccc(N)cc1C#N 41020192 HLQPESCVIOKSEP-UHFFFAOYSA-N 161.208 1.206 30 40 ADEB Cc1nccc(Cl)c1C#N 95643069 XXXQBZCXRQNKSV-UHFFFAOYSA-N 152.584 1.915 30 40 ADEB CCc1nc(N)nc(C(C)C)c1C#N 223696222 BSZNDHZHKAWITC-UHFFFAOYSA-N 190.250 1.616 30 40 ADEB COc1cccc2c1C(=O)C=CC2=O 261797 DBDLTJRCKGCKSK-UHFFFAOYSA-N 188.182 1.630 30 40 ADEB N#CCSc1ncccn1 2171569 VDADVILLLUBBNV-UHFFFAOYSA-N 151.194 1.092 30 40 ADEB CC(=O)O[C@@H](C#N)c1cccc(O)c1 2510875 HRVSUXZPCHILOC-JTQLQIEISA-N 191.186 1.520 30 40 ADEB in-vitro CN/C(S)=N/N=C\c1cccs1 5548927 GVSCOAYJXHCUMB-UITAMQMPSA-N 199.304 1.587 30 40 ADEB Cc1ccc(C)c(C#CC(=O)O)c1 32006730 WEMPLIRRLHQYPW-UHFFFAOYSA-N 174.199 1.740 30 40 ADEB C/C(Cc1ccc(O)cc1)=N/O 33843849 FPMWDMDLTSSKIU-YFHOEESVSA-N 165.192 1.785 30 40 ADEB CC(C)(C)OC(=O)NC[C@]1(C)CO1 34076159 KHNXOQGYXTWJOP-SECBINFHSA-N 187.239 1.300 30 40 ADEB in-vitro N#Cc1ccc(OCCCO)cc1 34475375 RKFWPUKFXWRSMT-UHFFFAOYSA-N 177.203 1.319 30 40 ADEB CC(C)[C@H](C)C#N 37245485 ZMRCOHMOBLASFC-ZCFIWIBFSA-N 97.161 1.802 30 40 ADEB CCc1[nH]c(C(C)=O)cc1C#N 78404469 CNKDIJHJWQZAJC-UHFFFAOYSA-N 162.192 1.651 30 40 ADEB O=CCc1ccc2c(c1)CCO2 82954673 NTJRMUOGVCOSOO-UHFFFAOYSA-N 162.188 1.363 30 40 ADEB in-vitro N#C[C@@H]1C[C@@H]2CC[C@@H]1C2 100419557 GAHKEUUHTHVKEA-PRJMDXOYSA-N 121.183 1.946 30 40 ADEB Cc1ccc(C=NO)cc1F 252446968 DKQTXIZXALLYPG-UHFFFAOYSA-N 153.156 1.942 30 40 ADEB CC(C)O[C@H](C)[C@@H]1CO1 256049765 BIUGZZMYJFKLGT-RQJHMYQMSA-N 130.187 1.199 30 40 ADEB COCC(=O)c1ccccc1C#N 261327527 RIYUBGPDALHCFQ-UHFFFAOYSA-N 175.187 1.387 30 40 ADEB COc1cc(C)c(C#N)c(OC)n1 75435 NRKNGNXRGPJALL-UHFFFAOYSA-N 178.191 1.279 30 40 ADEB C(#Cc1ccccc1)COC[C@H]1CO1 1583143 LIHPMMGNQGWPDD-LBPRGKRZSA-N 188.226 1.454 30 40 ADEB CC1=CC(=O)CC[C@]12CCOC2=O 1589409 PYYMRGNZJGFGIJ-JTQLQIEISA-N 180.203 1.229 30 40 ADEB CN(CC#N)c1ccccc1 1689619 ANIQVHCSNGQMPG-UHFFFAOYSA-N 146.193 1.646 30 40 ADEB c1csc(COC[C@@H]2CO2)c1 4200085 HHAXOENJRXKJRX-SSDOTTSWSA-N 170.233 1.664 30 40 ADEB COc1ccc2c(c1)CC/C2=N\O 18037574 ROZVRQXOAGSIOW-ZHACJKMWSA-N 177.203 1.820 30 40 ADEB COc1ccccc1[C@H](N)C#N 19989579 JBDLBUGZAALGCY-MRVPVSSYSA-N 162.192 1.219 30 40 ADEB in-vitro C#Cc1cnn(C)c1C1CC1 72339682 HBXABDPKJRKRFK-UHFFFAOYSA-N 146.193 1.279 30 40 ADEB C=CC1CC1 78675516 YIWFBNMYFYINAD-UHFFFAOYSA-N 68.119 1.582 30 40 ADEB N#Cc1ccc(C2=CCNCC2)cc1 88613702 UNFKTNRHUAHJQY-UHFFFAOYSA-N 184.242 1.935 30 40 ADEB in-vitro C=C(F)CCCCO 98174942 XPPRRNOGXRXGKQ-UHFFFAOYSA-N 118.151 1.632 30 40 ADEB Cc1nc(C(C)C)nc(N)c1C#N 135591718 LOPDOYPOLMJDEE-UHFFFAOYSA-N 176.223 1.362 30 40 ADEB C=CCn1c(C#N)cc(N)c1CC 225853303 CAVZUKAAQRUSHY-UHFFFAOYSA-N 175.235 1.690 30 40 ADEB Cc1cc(C(=O)O)c(C#N)c(Cl)n1 1712916 PGMYOKRRXJGFAK-UHFFFAOYSA-N 196.593 1.613 30 40 ADEB C#CCn1cnc(Cl)c1Cl 2543584 XHUCTCULSMXPRZ-UHFFFAOYSA-N 175.018 1.823 30 40 ADEB Cc1cccc(C(=O)NCC#N)c1 4690160 BOLQSKCEFTWYRL-UHFFFAOYSA-N 174.203 1.248 30 40 ADEB CN(O)C(=O)/C=C/c1ccccc1 12410398 PLXAUMYTSCFTJS-BQYQJAHWSA-N 177.203 1.547 30 40 ADEB Fc1ccc2c(c1)CC[C@@H]([C@H]1CO1)O2 35635773 GVZDIJGBXSDSEP-WDEREUQCSA-N 194.205 1.918 30 40 ADEB in-vitro O=CCc1cc(F)cc(F)c1F 43502328 AIUUOZQMIGYDII-UHFFFAOYSA-N 174.121 1.845 30 40 ADEB CCOCC1(C#N)CCOCC1 85390494 MBQSEQBZVGRLBX-UHFFFAOYSA-N 169.224 1.343 30 40 ADEB C[C@H](C=O)C(=O)c1cccs1 104361590 PLHDRXVHTYEXIO-ZCFIWIBFSA-N 168.217 1.766 30 40 ADEB C#CCOc1ccccc1C=NO 254495426 VMONQQVWIPRJJI-UHFFFAOYSA-N 175.187 1.507 30 40 ADEB C=C(C)Cn1nc2c(cc1=O)CCC2 585385162 QUJBEJYIPYDVEK-UHFFFAOYSA-N 190.246 1.308 30 40 ADEB N#C[C@@H]1OC12CCCCC2 162234 XHQXDTZBGXZOTI-ZETCQYMHSA-N 137.182 1.612 30 40 ADEB in-vitro CC(=O)OC1=C(C)CCC1=O 1702044 NNYIMCWMHNKLNZ-UHFFFAOYSA-N 154.165 1.186 30 40 ADEB CN(C)/C=N/c1ccc(Cl)cn1 18114195 NRADUXZAWBQICJ-IZZDOVSWSA-N 183.642 1.956 30 40 ADEB CC(C)(C)OC(=O)NC1(CC=O)CC1 39091238 OSDBYOUUVQAPFC-UHFFFAOYSA-N 199.250 1.633 30 40 ADEB N#CC1(CN2CCCC2)CC1 49804544 ANNKAVVIRQGMNY-UHFFFAOYSA-N 150.225 1.386 30 40 ADEB COc1ccccc1C[C@@H](C#N)CO 63064212 XFRVLPUQTIHZIG-VIFPVBQESA-N 191.230 1.370 30 40 ADEB N#Cc1c(F)ccc([N+](=O)[O-])c1O 97447144 QCWFPDWJOVHRNF-UHFFFAOYSA-N 182.110 1.311 30 40 ADEB CC/C(O)=C/C(C)=O 100012102 HZEJQMZFNPCDQP-XQRVVYSFSA-N 114.144 1.427 30 40 ADEB CO[C@H](C#N)c1ccco1 137549950 RKJYLOUFFYPKGE-SSDOTTSWSA-N 137.138 1.491 30 40 ADEB N#C[C@H]1CC(c2ccccc2F)=NO1 217836767 XKPKJOADWRHWKM-SSDOTTSWSA-N 190.177 1.842 30 40 ADEB Cc1cc(C)n2c(C#N)c(C#N)nc2n1 1403421 ARVGAYMACPIYRJ-UHFFFAOYSA-N 197.201 1.090 30 40 ADEB C=C1C(=O)C(CCC)=C(CC)[C@@H]1O 1607736 GUSKKZMPZZXQCY-SNVBAGLBSA-N 180.247 1.993 30 40 ADEB C1C[C@@H]2C[C@H]1[C@@H]([C@@H]1CO1)C2 4974333 GDYRNMFUHVPPEX-XGEHTFHBSA-N 138.210 1.821 30 40 ADEB N#Cc1nnn(C2CCCCC2)c1O 5566765 PDYXNUQRSUOAFT-UHFFFAOYSA-N 192.222 1.361 30 40 ADEB O/N=C/c1cnn(-c2ccccc2)n1 5734761 YEVBSIJRKZOGJB-YRNVUSSQSA-N 188.190 1.075 30 40 ADEB C/C(O)=C/C(=O)C(F)(F)F 6022760 GEGQNWRDBRXWDX-IHWYPQMZSA-N 154.087 1.580 30 40 ADEB Cc1cccc([C@@H](N)C#N)c1 19987516 GWPNXZDGXDSYHI-VIFPVBQESA-N 146.193 1.518 30 40 ADEB COC(=O)CC1(CS)CC1 21298141 JRHLVNAWLWIHDN-UHFFFAOYSA-N 160.238 1.260 30 40 ADEB in-vitro N#CC[C@H]1CCCCO1 36231017 LEIYRDQWDXPNJY-SSDOTTSWSA-N 125.171 1.469 30 40 ADEB in-vitro C=C(C)CNCc1ccccn1 41582272 WSIGGBQQJAPYIC-UHFFFAOYSA-N 162.236 1.747 30 40 ADEB O=CC[C@@H]1CCCCC12OCCO2 96300456 WTZKMSMIJHDHIV-VIFPVBQESA-N 184.235 1.509 30 40 ADEB in-vitro CS(=O)(=O)c1cccc(F)c1C#N 143339626 XKLKOJKTEGQJOF-UHFFFAOYSA-N 199.206 1.101 30 40 ADEB CCn1cc(C#CC(C)(C)O)cn1 165959655 CEZXGXVLENJRMJ-UHFFFAOYSA-N 178.235 1.025 30 40 ADEB C[C@@H](C#N)OCCOCC(F)(F)F 379374221 YJCVDNCMYSLMFD-LURJTMIESA-N 197.156 1.494 30 40 ADEB CC[C@@H](C=O)CCOC 575422805 JAXICJRALFGWKG-SSDOTTSWSA-N 130.187 1.248 30 40 ADEB N#Cc1cn(Cc2ccccc2)nn1 51242 LTZMLSUPKREZNQ-UHFFFAOYSA-N 184.202 1.198 30 40 ADEB in-vitro C=CCNC(=O)OC(C)C 1678732 NMSMDNMDVYZOJS-UHFFFAOYSA-N 143.186 1.307 30 40 ADEB N#Cc1ccc(/C=C2/CCOC2=O)cc1 1679258 HMALVZVMHPJREZ-XFFZJAGNSA-N 199.209 1.889 30 40 ADEB CC#C[C@@](C)(OC(C)=O)C(C)C 3848406 GDLPSYFHHDBORA-SNVBAGLBSA-N 168.236 1.988 30 40 ADEB CCCC[C@H](CC)C(=O)NO 6264611 OHMSHECKDPWUIC-ZETCQYMHSA-N 159.229 1.708 30 40 ADEB O/N=C1/CCc2ccccc2/C1=N/O 13661580 SEQLOHNTZITNBC-HWAYABPNSA-N 190.202 1.641 30 40 ADEB C=C[C@@](C)(O)C/C=C/C(C)(C)O 15120347 QEOHJVNDENHRCH-VQCYPWCPSA-N 170.252 1.641 30 40 ADEB endogenous,in-man CN(C)c1ccccc1CC#N 44368215 ZAUZKWFIZISABW-UHFFFAOYSA-N 160.220 1.819 30 40 ADEB N#Cc1ccc(O)c2cccnc12 72482109 WKAGWFVSIHNGOK-UHFFFAOYSA-N 170.171 1.812 30 40 ADEB N#C[C@@H]1CCOC2(CCC2)C1 86903705 HZVTYMSWVCWFEU-MRVPVSSYSA-N 151.209 1.859 30 40 ADEB CCCCCNC(=O)C1(C#N)CC1 87671565 JPWLMTQXZZOWOA-UHFFFAOYSA-N 180.251 1.597 30 40 ADEB CCCC(=O)OC1(C#N)CCOCC1 95467955 QOXBHPUGGBNFJJ-UHFFFAOYSA-N 197.234 1.402 30 40 ADEB N#Cc1[nH]c(=O)ccc1Br 98179776 KWQPGYCCQXLCIZ-UHFFFAOYSA-N 199.007 1.009 30 40 ADEB in-vitro N#CCc1cc(C#N)cc(O)c1O 225724458 SFBPKRJDFGYXEZ-UHFFFAOYSA-N 174.159 1.036 30 40 ADEB C[C@@H](Oc1ccccc1F)[C@H]1CO1 256049701 BAVDIVCVSXHCGH-GMSGAONNSA-N 182.194 1.992 30 40 ADEB N#Cc1ccc(Cl)n2ncnc12 1857793134 SOPAXNHPYMAOHM-UHFFFAOYSA-N 178.582 1.254 30 40 ADEB N#Cc1ccc(NC=O)cc1 1665966 RIXSUSUNXMNVNN-UHFFFAOYSA-N 146.149 1.127 30 40 ADEB COc1ccc(C[C@@H]2CO2)cc1 2005410 CLOGCPPDCZMWGQ-SNVBAGLBSA-N 164.204 1.637 30 40 ADEB biogenic,in-vitro C#CCNCCCC 2509936 IONYZQJNJQZUMX-UHFFFAOYSA-N 111.188 1.009 30 40 ADEB C=CC[C@@H](NC[C@@H](C)O)C(C)C 3882396 AMIFYBJJDWGDDG-NXEZZACHSA-N 171.284 1.558 30 40 ADEB Cc1ccc(N/N=C\C(=O)O)cc1 5439668 LASQHPNRSGTWLS-POHAHGRESA-N 178.191 1.477 30 40 ADEB O=C[C@H]1CCO[C@@H]1c1ccccc1 33369640 KWXZFFHOJDWLRB-GHMZBOCLSA-N 176.215 1.963 30 40 ADEB CN(C)C(=O)Nc1cccc(C#N)c1 68577294 ZDWFQUORZLHJSX-UHFFFAOYSA-N 189.218 1.652 30 40 ADEB NN=C1[C@H]2CCC[C@@H]1CC(C(=O)O)C2 85399495 CLMRIAFYVGCBCH-DHBOJHSNSA-N 196.250 1.212 30 40 ADEB N#C[C@H](CCc1ccccc1)C(=O)O 98095410 JBNCQAQVZSAICK-JTQLQIEISA-N 189.214 1.844 30 40 ADEB in-vitro O=C1C=Cc2ccccc2/C1=N/O 104083490 CAQHPYSDQFDJAL-KHPPLWFESA-N 173.171 1.461 30 40 ADEB N#Cc1cc(N)n(-c2ccccc2)n1 113376234 VADAXFFKBYFMHB-UHFFFAOYSA-N 184.202 1.326 30 40 ADEB C=CCO[C@@H]1CO[C@@]2(CCCNC2)C1 306139281 STVRYIGTAYZQIT-QWRGUYRKSA-N 197.278 1.100 30 40 ADEB C[C@H](C#N)OCCOCC(F)(F)F 379374222 YJCVDNCMYSLMFD-ZCFIWIBFSA-N 197.156 1.494 30 40 ADEB C=C[C@@](C)(N)CC 2043933 XPCLPRGWHXAORE-ZCFIWIBFSA-N 99.177 1.300 30 40 ADEB C=CC[C@@H](C)OC(=O)CC(C)=O 16929853 SDCBFSMYFGTQCW-MRVPVSSYSA-N 170.208 1.473 30 40 ADEB N#Cc1ccc2nsnc2c1 30714676 ISWDEDHAHBNTDU-UHFFFAOYSA-N 161.189 1.563 30 40 ADEB CCCCC(C=O)C=O 34539680 SJHPCESDWYKTTA-UHFFFAOYSA-N 128.171 1.191 30 40 ADEB N#Cc1cc(C2CC2)cnc1N 91363946 TVIBXRMHZQEDKO-UHFFFAOYSA-N 159.192 1.413 30 40 ADEB Cc1ccsc1C(=O)NC[C@H]1CO1 95096941 MAKMZQTXHPBEIQ-ZETCQYMHSA-N 197.259 1.185 30 40 ADEB O=C1C=C2C[C@H](C(=O)O)C[C@@H]2CC1 217913893 FEPHTIKSFNUEPC-POYBYMJQSA-N 180.203 1.387 30 40 ADEB C[C@@H]1CCC[C@@H](C)N1C[C@H]1CO1 238808737 VQLPBHCJVHJGCQ-BBBLOLIVSA-N 169.268 1.648 30 40 ADEB N#C/N=C/Nc1cccc(F)c1 256055063 YYYOBYGYYPAOFE-UHFFFAOYSA-N 163.155 1.747 30 40 ADEB C=CCNc1nc(C#N)c(N)s1 1638903 RGXXRCQFFKZTQN-UHFFFAOYSA-N 180.236 1.195 30 40 ADEB C/C(=N\O)[C@]1(C)CC=CC[C@@H]1C(=O)O 5105730 HBUWWXUHMUZAIQ-AWNGFOBJSA-N 197.234 1.894 30 40 ADEB CC#C[S@](=O)Nc1ccccc1 5382891 WOHRCZNNXIHLFI-GFCCVEGCSA-N 179.244 1.743 30 40 ADEB CCCC[C@@H](C#N)NC 34627041 AFXAKTZQAHUCTD-ZETCQYMHSA-N 126.203 1.288 30 40 ADEB C=CCCN[C@@H](C)C(=O)OCC 70591968 RLBDJPSFODKHAO-QMMMGPOBSA-N 171.240 1.104 30 40 ADEB N#Cc1cccnc1O[C@@H]1CCOC1 84686318 IPOFRZXBWQLIDG-SECBINFHSA-N 190.202 1.121 30 40 ADEB N#C[C@H]1[C@@H]2C=C[C@H](CC2)[C@H]1C#N 100435036 XNFWRFPWBZBKIW-KYXWUPHJSA-N 158.204 1.862 30 40 ADEB C1[C@H]2C[C@H]3O[C@@H]3C[C@H]12 101046385 SAKHFEFBWLXIEX-VWDOSNQTSA-N 110.156 1.184 30 40 ADEB COC[P+](C)(C)C 222754772 OKTQBJHRVKKPHP-UHFFFAOYSA-N 121.140 1.497 30 40 ADEB C=CCOC(OCC=C)OCC=C 1696090 OGRORDCCINVZKC-UHFFFAOYSA-N 184.235 1.878 30 40 ADEB CC(C)/N=C(/NC(C)C)N1CC1 1727266 CRXHJWXRXFLOOA-UHFFFAOYSA-N 169.272 1.064 30 40 ADEB C=NC1C=CCC=C1 1764765 MLYZCDQGUKMGIS-UHFFFAOYSA-N 107.156 1.572 30 40 ADEB CN(C)[C@H](C#N)c1cc[nH]c1 72284441 IIJVWWMUVFDXAH-MRVPVSSYSA-N 149.197 1.141 30 40 ADEB in-vitro COc1ccc(O)cc1C#N 95722397 DELKLBKHSGNEJN-UHFFFAOYSA-N 149.149 1.272 30 40 ADEB in-vitro CC(C)N1CC[C@]2(C)O[C@H]2C1 242548859 LXBDRNPODFUHDN-IUCAKERBSA-N 155.241 1.258 30 40 ADEB N#CCCOC(=O)c1ccccc1 1555376 HABHYLALRAEBKY-UHFFFAOYSA-N 175.187 1.757 30 40 ADEB in-vitro CCC[C@@](F)(C#N)C(=O)OCC 2035876 YMMDHWDEHQCMOH-MRVPVSSYSA-N 173.187 1.581 30 40 ADEB CCC#CC[C@H](O)CC 2390330 GGXQZVKQXYOPTF-MRVPVSSYSA-N 126.199 1.561 30 40 ADEB Cc1nnc(/N=C2\CCCN2)s1 2659506 GEXJSJUGQAGQMH-UHFFFAOYSA-N 182.252 1.260 30 40 ADEB CCC[C@](C)(O)/C(C)=N\O 17107517 RWRUCOMSHXVBJK-VQKCLUMFSA-N 145.202 1.388 30 40 ADEB N#CCCOc1ccccc1[N+](=O)[O-] 20136128 NOHDAYZMDBULTF-UHFFFAOYSA-N 192.174 1.887 30 40 ADEB C[C@H](C#N)C(=O)C1CC1 36931589 DVMXCJPNJWRQDC-RXMQYKEDSA-N 123.155 1.125 30 40 ADEB in-vitro O/N=C/C1=Cc2ccccc2OC1 41156079 MLOQEXIGUOFGHF-IZZDOVSWSA-N 175.187 1.922 30 40 ADEB C#Cc1cnn(C(=O)OC(C)(C)C)c1 49587231 CJMALPDNJCWQAQ-UHFFFAOYSA-N 192.218 1.648 30 40 ADEB C=CCNCc1cnc(SC)nc1 62717223 BSXJVCPZQYWZNN-UHFFFAOYSA-N 195.291 1.474 30 40 ADEB C=CCCC(=O)NC[C@H]1CCN(C)C1 65495666 QVYAVUQGLFKDKO-SNVBAGLBSA-N 196.294 1.021 30 40 ADEB N#Cc1ccc(C(=O)c2ncco2)cc1 85651130 IWSOFFYLWJRGKD-UHFFFAOYSA-N 198.181 1.777 30 40 ADEB N#C[C@H](N)Cc1ccccc1Cl 95096683 WOIRQCQVQPODJP-MRVPVSSYSA-N 180.638 1.733 30 40 ADEB COC(=O)Cc1ccc(C#N)c(F)c1 95936162 DNONZNZKQUXXCM-UHFFFAOYSA-N 193.177 1.413 30 40 ADEB N#Cc1ccc(=O)[nH]c1C1CC1 96510652 RKUPPJVOGUUDNX-UHFFFAOYSA-N 160.176 1.124 30 40 ADEB CCOC(=O)C/N=C/c1ccccc1 100046262 PRQUMJAKVLLZHP-XYOKQWHBSA-N 191.230 1.669 30 40 ADEB in-vitro CC(C)(C#N)Nc1cccnc1 225737703 YDEGIJLRUCIEGG-UHFFFAOYSA-N 161.208 1.796 30 40 ADEB CC1=CC=CC(C)(C)C(=O)C1=O 1595179 FAGZAOSXHDBROJ-UHFFFAOYSA-N 164.204 1.667 30 40 ADEB C=C(C)[C@H](CC#N)C/C(=N\O)C(C)=O 4729300 WMSBVOCKGRCGBO-UUOLZROSSA-N 194.234 1.902 30 40 ADEB c1ccc2c[n+](C[C@H]3CO3)ccc2c1 4950534 JDMSRQSNFYRTJG-LBPRGKRZSA-N 186.234 1.526 30 40 ADEB N#Cc1ccc(Cn2cncn2)cc1 5177719 HQLYWHSJALKYOV-UHFFFAOYSA-N 184.202 1.198 30 40 ADEB in-vitro OCCC#Cc1cccc(F)c1 37470465 VWPJFBZBZBCHCC-UHFFFAOYSA-N 164.179 1.560 30 40 ADEB C#Cc1ccc(O)c(C=O)c1 39061574 PQXSLYBFDHBCSW-UHFFFAOYSA-N 146.145 1.186 30 40 ADEB C=CCn1nc(C(=O)O)cc1C1CC1 45930410 MNEVOMAJNIJZEF-UHFFFAOYSA-N 192.218 1.645 30 40 ADEB CC(C)[C@@H](O)[C@@H](C#N)CN1CCCC1 48252128 VGBBYVBQIPIRLF-WDEREUQCSA-N 196.294 1.239 30 40 ADEB Cn1cc(C=O)c2ccc(C#N)cc21 82393410 TZMIGQODCZQSBG-UHFFFAOYSA-N 184.198 1.862 30 40 ADEB C[C@@]1(C#N)CCCS1 85399324 LELSDQAZXARHFP-LURJTMIESA-N 127.212 1.796 30 40 ADEB O=C1/C(=N/O)Cc2cc(F)ccc21 100929983 YROMJMAABBSDLY-DHZHZOJOSA-N 179.150 1.395 30 40 ADEB COc1ccc(C(C)=NO)cc1OC 254441030 ILXJZPXGWURHNZ-UHFFFAOYSA-N 195.218 1.902 30 40 ADEB C=CCn1c(O)nnc1[C@H]1CCCO1 585651256 LTKSEIBTWGPTNH-SSDOTTSWSA-N 195.222 1.021 30 40 ADEB C=CCOC[C@H]1COC(C)(C)O1 2144181 KDHJNSAZMYPQKD-QMMMGPOBSA-N 172.224 1.341 30 40 ADEB N/N=C(\c1ccccc1)c1ccncc1 4803909 VUPUTOGGTDBQIW-NTCAYCPXSA-N 197.241 1.793 30 40 ADEB CC(C)[C@@]1(C)O[C@H]1C#N 39132038 AMTUSEDDOKKNMD-NKWVEPMBSA-N 125.171 1.323 30 40 ADEB CCCC[C@H](C#N)N(C)C 41053495 RHOZWFJFSXGIKQ-MRVPVSSYSA-N 140.230 1.630 30 40 ADEB C=C1CC[C@@](C)([C@H](O)C(=O)O)C1(C)C 72207028 KTZPYQKZBLLNKR-KCJUWKMLSA-N 198.262 1.814 30 40 ADEB C=C(C)Cn1cc(C#N)cn1 72220977 KNJSTQLFCLXQIU-UHFFFAOYSA-N 147.181 1.331 30 40 ADEB CC(C)[C@@H]1OCC[C@@H]1C=O 75528698 MOHINRSHGDUKKL-SFYZADRCSA-N 142.198 1.246 30 40 ADEB C=CCCC1(C(=O)O)CCNCC1 86341287 MLMHWEPBSJKODC-UHFFFAOYSA-N 183.251 1.407 30 40 ADEB C=CCn1nccc1Cl 95094217 YLUOWVQAIFGRRR-UHFFFAOYSA-N 142.589 1.723 30 40 ADEB O=[N+]([O-])c1ccc(/C=N\O)s1 101410576 ZALKCPUREQGXCK-UTCJRWHESA-N 172.165 1.464 30 40 ADEB O=C(O)C#Cc1cccc(Cl)c1 1600343 FRTZPNZKFMZQDR-UHFFFAOYSA-N 180.590 1.776 30 40 ADEB in-vitro C[C@H]1CCCC[C@H]1NC(=O)CC#N 3263952 XPUYGCBMIJLBQJ-DTWKUNHWSA-N 180.251 1.595 30 40 ADEB in-vitro C=CC[N+]1(CC=C)CCOCC1 5008219 ZZRPFPOMYRGIMI-UHFFFAOYSA-N 168.260 1.205 30 40 ADEB NC(=S)N/N=C/[C@H]1CC=CCC1 5612995 ZJKUICRLPHEVNO-FSEMZKDTSA-N 183.280 1.162 30 40 ADEB C=CCN(CC=C)C[C@H]1CCCNC1 21950453 PAPMCRXMURFCGV-LBPRGKRZSA-N 194.322 1.660 30 40 ADEB O=C(O)C1CC2(CC(=NO)C2)C1 26438553 YZVQWWZNMKBEJH-UHFFFAOYSA-N 169.180 1.091 30 40 ADEB CN(C)C[C@](C)(C=O)c1ccccc1 51176209 HSKJNRGHOGGECE-GFCCVEGCSA-N 191.274 1.705 30 40 ADEB N#Cc1ncc(C(F)(F)F)cn1 95642156 HMSRHSYEIUAFMH-UHFFFAOYSA-N 173.097 1.367 30 40 ADEB C1C[C@H]2C[C@H]1[C@@H]1O[C@H]21 100631746 OHNNZOOGWXZCPZ-ZTYPAOSTSA-N 110.156 1.184 30 40 ADEB in-vitro N#CCN(CC#N)C(=O)c1ccccc1 3193680 FRUXIIRDYWNZKC-UHFFFAOYSA-N 199.213 1.176 30 40 ADEB CC(=O)ON=C(C1CC1)C1CC1 5606769 BTKGLFIWJIHPKT-UHFFFAOYSA-N 167.208 1.726 30 40 ADEB CC(=O)N1CCC(/C(C)=N\O)CC1 12417626 XPOPOASZCZLGFZ-YFHOEESVSA-N 184.239 1.095 30 40 ADEB C[C@@H](C#N)c1ccco1 37245439 AHAHKPCUHSTCDD-LURJTMIESA-N 121.139 1.907 30 40 ADEB in-vitro Cc1cccc(SC/C(N)=N/O)c1 40696188 LZTJVECDVKTHCK-UHFFFAOYSA-N 196.275 1.834 30 40 ADEB N#CCc1ccc2[nH]ncc2c1 44370131 GQRRKEBZJBTOTM-UHFFFAOYSA-N 157.176 1.629 30 40 ADEB N#Cc1ccc(Cl)c2ccnn12 66351410 SQZASGKAUZUWMD-UHFFFAOYSA-N 177.594 1.859 30 40 ADEB in-vitro Cc1cc(C)c(O)c(C#N)c1 71463553 VYQXVCMPWXPVNF-UHFFFAOYSA-N 147.177 1.881 30 40 ADEB N#Cc1n[nH]c2c(F)cccc12 89196111 UGZPHJQZVGTIGZ-UHFFFAOYSA-N 161.139 1.574 30 40 ADEB in-vitro C=C(C)C(=O)OC[C@@H]1CC[C@H]2O[C@@H]2C1 103743420 FYYIUODUDSPAJQ-OPRDCNLKSA-N 196.246 1.673 30 40 ADEB CC[C@]1(Br)OC1=O 1729752 NEBIVZBPIFXKGV-BYPYZUCNSA-N 164.986 1.044 30 40 ADEB CCCCC/C(N)=N\O 2547306 BLBNKCXUNJXJEY-UHFFFAOYSA-N 130.191 1.313 30 40 ADEB N#CC(F)(F)C(F)(F)C#N 2576929 YNNRRZCWTDUBNT-UHFFFAOYSA-N 152.050 1.304 30 40 ADEB C=C(C)C(C)(C)O 2579181 AWDLBZUXUNIODN-UHFFFAOYSA-N 100.161 1.333 30 40 ADEB CC1(C)CS(=O)(=O)OC1(C)C 4897015 LFHIVEYUQUFMIN-UHFFFAOYSA-N 178.253 1.151 30 40 ADEB COC1=C[C@H]2C[C@H](C#N)[C@]2(OC)C=C1 5758792 SZEINRUJTKLUFC-KKZNHRDASA-N 191.230 1.631 30 40 ADEB C/C(=N\O)c1nccs1 13398354 MARLTXFMRHPTOA-QPJJXVBHSA-N 142.183 1.341 30 40 ADEB N#Cc1ccn2c1CCCC2 24721583 CUTDHMHDGHQIED-UHFFFAOYSA-N 146.193 1.696 30 40 ADEB CN[C@H](C#N)Cc1ccccc1 31924561 SCGSDDIYHNJCSY-JTQLQIEISA-N 160.220 1.341 30 40 ADEB CN(C)C1(C#N)Cc2ccccc2C1 37374893 FPWMZWBVJMHLRR-UHFFFAOYSA-N 186.258 1.609 30 40 ADEB N#Cc1cnc2[nH]cc(N)c2c1 44712779 LHXRZTCZVJBWOP-UHFFFAOYSA-N 158.164 1.017 30 40 ADEB C[C@H](CC#N)NC(=O)c1cccnc1 50336430 BJKGUSVBKGEFDZ-MRVPVSSYSA-N 189.218 1.114 30 40 ADEB N#CCc1ccc(N)c(Cl)c1 59672979 UJOMOYNESLBIEW-UHFFFAOYSA-N 166.611 1.988 30 40 ADEB in-vitro O=CCCC(=O)OCc1ccccc1 95626742 NJWHOVCUMLPGAF-UHFFFAOYSA-N 192.214 1.709 30 40 ADEB O=CC(C=O)c1cccc(Cl)c1 100000538 MFHYLDNKLVUJAR-UHFFFAOYSA-N 182.606 1.821 30 40 ADEB in-vitro C#CCOc1ccc2c(c1)CCC2=O 231761452 KWOQUGFLZGNNLL-UHFFFAOYSA-N 186.210 1.828 30 40 ADEB C=C(C)C(OC(C)=O)OC(C)=O 388361 QFXJBPCTHSTOPE-UHFFFAOYSA-N 172.180 1.015 30 40 ADEB N/N=C1/c2ccccc2-n2cccc21 4235195 WKHKXHWSSPTGFL-QBFSEMIESA-N 183.214 1.502 30 40 ADEB N/N=C/c1cccs1 5896834 ZBOLTFUPNLQVLK-QPJJXVBHSA-N 126.184 1.041 30 40 ADEB CCC/C(C)=N/O 14649373 FWSXGNXGAJUIPS-AATRIKPKSA-N 101.149 1.637 30 40 ADEB in-vitro CCC[C@@H](C)C(=O)CC#N 20385259 CSHWFLZODHQZHN-SSDOTTSWSA-N 139.198 1.905 30 40 ADEB in-vitro N#Cc1cccc(CCC=O)c1 34170976 ULKIPHRCPMEELY-UHFFFAOYSA-N 159.188 1.690 30 40 ADEB in-vitro OCCCC#Cc1cccc(F)c1 95632458 SZFKOQDOXXUVAC-UHFFFAOYSA-N 178.206 1.950 30 40 ADEB N#Cc1c(Cl)ncnc1NC1CC1 149886326 NUKRHEOLKQXDDA-UHFFFAOYSA-N 194.625 1.576 30 40 ADEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)COC 620316957 MVSZEWJYUOMOAQ-AOOOYVTPSA-N 195.262 1.342 30 40 ADEB C=CC[C@H](CCC)C(=O)NC(N)=O 1641375 XLJDIFSGMDXIDI-SSDOTTSWSA-N 184.239 1.174 30 40 ADEB C#C[C@](C)(CC)NC(=O)OCC 1691246 JPUVKBJUXLQNNT-SECBINFHSA-N 169.224 1.534 30 40 ADEB C/N=C\c1cccc(OC)c1 2167417 GMYWIOGIHDHYMK-YFHOEESVSA-N 149.193 1.744 30 40 ADEB O/N=C1/CCCC/C1=N\O 8100865 CUNNCKOPAWXYDX-CGXWXWIYSA-N 142.158 1.221 30 40 ADEB in-man O=C1C=C/C(=N/c2ccc(F)cc2)O1 17322653 QMFJBSXOQNAVIF-XFXZXTDPSA-N 191.161 1.969 30 40 ADEB C#Cc1ccsc1C=O 39049200 HYCZIFAHGJJTGL-UHFFFAOYSA-N 136.175 1.542 30 40 ADEB C#CCCNC(=O)C(C)(C)C 70640769 VZBVXYZXSMZNOX-UHFFFAOYSA-N 153.225 1.172 30 40 ADEB Cc1ccccc1C(=O)NC[C@@H]1CO1 95096860 GTXTZFJMOSEQGC-SECBINFHSA-N 191.230 1.124 30 40 ADEB C=C(C)[C@H](O)CC 1592387 DHNPVHJGKASNBQ-ZCFIWIBFSA-N 100.161 1.333 30 40 ADEB CN(C)c1ccc(C#CCO)cc1 2172844 JJGFUHVLNZGTAK-UHFFFAOYSA-N 175.231 1.096 30 40 ADEB O=C(C[n+]1ccccc1)c1ccco1 3052067 FYZLNQCMJYNHKK-UHFFFAOYSA-N 188.206 1.450 30 40 ADEB CC(C)Nc1cc(C#N)ccn1 19480791 LGPFELCIVGOVIN-UHFFFAOYSA-N 161.208 1.774 30 40 ADEB O=CC1CC=CC1 33822525 RMCWOSMNBMMDPL-UHFFFAOYSA-N 96.129 1.152 30 40 ADEB N#Cc1cc(F)c([N+](=O)[O-])cc1N 90563071 SRIZEVLXZAEBGN-UHFFFAOYSA-N 181.126 1.188 30 40 ADEB O/N=C/c1cc(F)cc(Cl)c1O 100473061 IHSVAIULSXAZKD-XCVCLJGOSA-N 189.573 1.993 30 40 ADEB CN(C)/C=N/c1cccc2nonc12 100506815 HYXDAYKTBOEUGR-UXBLZVDNSA-N 190.206 1.444 30 40 ADEB ON=C(Cl)C(Cl)=NO 254743824 KTQVJAPIQPIIPF-UHFFFAOYSA-N 156.956 1.039 30 40 ADEB