smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C1[C@H](O)C[C@@H]2C[C@]3(O)CCC(C)(C)[C@@H]3[C@]12O 2356789543 DKLVUAUUNREHLN-BLUODKFWSA-N 238.327 1.226 30 1 BDEF CC(C)[C@H]1NC(=O)C(=C2C=CC[C@H](C)O2)C1=O 2356790920 GELNNNASMSFYQL-GZMMTYOYSA-N 235.283 1.329 30 1 BDEF CCCCCCCC[C@@H](O)[C@H]1O[C@H]1C(N)=O 43397093 QOWPJFDFANVORO-GMTAPVOTSA-N 229.320 1.351 30 1 BDEF CC(C)=CC[C@@]1(C=O)C=C(CO)C[C@@H]1O 95920993 WFKBKCXWCUVGHP-RYUDHWBXSA-N 210.273 1.211 30 1 BDEF in-vitro CC#Cc1nc2cc(C(=O)O)c(F)cc2[nH]1 587953962 XGQHIPSOZQUHDV-UHFFFAOYSA-N 218.187 1.772 30 1 BDEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C=O)O2 587405519 LUBPTPZMVOGTRB-GFCCVEGCSA-N 219.240 1.500 30 1 BDEF C=C1N=C2NC(=N)NN2C(=O)[C@@H]1CCCCCC 958004558 WLRLUIIASNAQDX-SECBINFHSA-N 249.318 1.327 30 1 BDEF N#C/C(=N/Nc1ccc(Cl)cc1)C(N)=S 100493033 RBXSHTPRUGKWLA-ZSOIEALJSA-N 238.703 1.918 30 1 BDEF C=C1[C@@H]2C[C@@H]2[C@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@@]12O 2356632367 KYPVAEYWYXRXRQ-AMFXNCCOSA-N 246.306 1.965 30 1 BDEF CC=C=C[C@@H]1O[C@@H]1[C@@H](O)C=C[C@H]1CCC(=O)O1 2356782408 FBHYWPKGIKYEKG-ZPUJYFRQSA-N 236.267 1.108 30 1 BDEF O=C(NO)c1ccc(N2CCCC2)cc1 1857561075 RKLGHCAPHLFIRQ-UHFFFAOYSA-N 206.245 1.406 30 1 BDEF C#C[C@@H](C)OCN1C=CN(C)C1=CN=O 1857571657 XDTYPQHSQPGVQE-SECBINFHSA-N 207.233 1.266 30 1 BDEF C(#Cc1cccnc1)CCN1CCCC1 13589045 DJTLMEINQSXGMN-UHFFFAOYSA-N 200.285 1.919 30 1 BDEF Cc1cc(C(=O)NC2=CC(=O)CC(C)(C)C2)no1 73296831 KQZQKPYFNGAINL-UHFFFAOYSA-N 248.282 1.986 30 1 BDEF CCN(CC)CCS/C(=N\O)C(C)=O 40465707 HAUSORKWIYZJGW-KTKRTIGZSA-N 218.322 1.438 30 1 BDEF CN(C)C(=O)/C=C/C(=O)c1cccc([N+](=O)[O-])c1 1857578023 WNYXAZLKVFNNIG-VOTSOKGWSA-N 248.238 1.422 30 1 BDEF O=C1ON=C2COc3ccccc3C=C12 103257016 BUTSDDXEZBSOGJ-UHFFFAOYSA-N 201.181 1.375 30 1 BDEF C/C=C/CCCCCC(=O)[C@H]1O[C@H]1C(N)=O 142366449 YUECGMSTXADJQV-WUNPDAOYSA-N 225.288 1.335 30 1 BDEF C=CCn1ncc(C2=CCCN(C)C2)n1 13739819 YSUUSHRTJKGUEZ-UHFFFAOYSA-N 204.277 1.183 30 1 BDEF C#CC#C[C@H](O)/C=C\[C@@H](O)CCCCCC 14722459 AGXXOOILRXZQTH-HFOMYUCASA-N 220.312 1.871 30 1 BDEF endogenous,in-man N#Cc1ccc(-n2nnc(-c3cccnc3)n2)cc1 103238424 LFRRAAMZUGXSHU-UHFFFAOYSA-N 248.249 1.596 30 1 BDEF Cc1ccc(-c2nnc(N=C(N)N)s2)cc1C 28014136 ZLDNAZDNMCNJTQ-UHFFFAOYSA-N 247.327 1.727 30 1 BDEF CC#CC#CC=C1C=C[C@]2(CC[C@@H](OC)O2)O1 2356625840 BACKKBRUFWBBSR-KBPBESRZSA-N 230.263 1.963 30 1 BDEF CCCC[C@@H](O)C#C[C@@H](O)CCCC(=O)O 138652666 FFERRNKFKPTEJW-MNOVXSKESA-N 228.288 1.157 30 1 BDEF COc1cccc(C[N+](C)(C)CC(=O)O)c1 40440282 PHUOINOCTDUDIZ-UHFFFAOYSA-O 224.280 1.356 30 1 BDEF C/C(Cc1ccc(O)cc1)=N\NC(N)=S 299863039 KKXXFLHHPWQIEX-KPKJPENVSA-N 223.301 1.144 30 1 BDEF O=C(O)C(=O)/C=C(\O)c1ccc(Cl)cc1 4531713 LCESOLCZKJZTDB-YVMONPNESA-N 226.615 1.893 30 1 BDEF COC(=O)c1cccc2c1C(=O)C=CC2=O 103243244 KDUCUMDEEMWGBA-UHFFFAOYSA-N 216.192 1.408 30 1 BDEF C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3C[C@H]3C(=C)C[C@H](O)[C@H]12 2356308414 QQCXGRMFKSSEIF-YHQUGGNUSA-N 246.306 1.987 30 1 BDEF CCC[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1 28714231 GIJSPHTXJSNEAZ-SRVKXCTJSA-N 235.331 1.279 30 1 BDEF C=C(c1ccccc1)[C@H]1OC[C@@H](N)[C@H](C)O1 28877208 KRFQUVCUCDFPGY-UHTWSYAYSA-N 219.284 1.789 30 1 BDEF N#C[C@@H]1CCCN1C(=O)CN[C@H]1C[C@H]2CC[C@H]1C2 137736944 SEENGFNRFCKZST-CYDGBPFRSA-N 247.342 1.279 30 1 BDEF CC(=O)[C@H]1[C@@H](O)CCC2=CC(=O)C[C@H](C)[C@]21C 198656777 BXSWBTIMCNBLSB-PWURMNTRSA-N 236.311 1.888 30 1 BDEF CC#Cc1nc2ccc(C(=O)O)cc2[nH]1 587952666 ADQSMRMTNOVVRU-UHFFFAOYSA-N 200.197 1.633 30 1 BDEF CC#CC#Cc1ccc(C#C[C@@H]2CO2)s1 15153674 BBQHYBUNKIHOAP-LLVKDONJSA-N 212.273 1.873 30 1 BDEF CCCCN/C(N)=N/C(=O)c1ccc(C)cc1 26942316 ALSYKIYWLYFZIK-UHFFFAOYSA-N 233.315 1.840 30 1 BDEF in-vivo CC#CC=C1C[C@]2(CCCCO2)[C@@H](O)[C@H]1O 2356503770 RZEXIMRXKVYRLP-RWMBFGLXSA-N 222.284 1.001 30 1 BDEF O=C1NOC(=O)[C@@H]1c1ccccc1C(F)(F)F 40737155 NUFTTWQIYWLREK-SSDOTTSWSA-N 245.156 1.377 30 1 BDEF O=[P@]12OCC=C[C@@H](C[C@H](CC3C#C3)O1)O2 253781245 SDDRMXPOIGQJML-AMJWSMQMSA-N 226.168 1.878 30 1 BDEF C=C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCC1 14950294 SOGGVAAJATVSRA-AVGNSLFASA-N 247.342 1.573 30 1 BDEF CCOCn1cc(C#N)c2c(NC)ncnc21 27102083 TXDOMZXDSFXBGO-UHFFFAOYSA-N 231.259 1.339 30 1 BDEF Cc1cnnc(C#Cc2ccc(F)cc2F)n1 28701694 CESIZSSBDUHHQR-UHFFFAOYSA-N 231.205 1.858 30 1 BDEF N#Cc1ccc2ccn(-c3cc(N)ncn3)c2n1 95601128 WKZNRECKZVYTNT-UHFFFAOYSA-N 236.238 1.269 30 1 BDEF CCOC(=O)C1=C(Cl)c2cccnc2C1=O 1661973 MCQYZVDWCVWSDM-UHFFFAOYSA-N 237.642 1.791 30 1 BDEF C=C[C@H](O)[C@@H](O)C=CC#CC#CC=CC 2356615517 JBNSKDKKTWMOEL-STQMWFEESA-N 202.253 1.033 30 1 BDEF CCCCCC#CCOC(=O)[C@@H](O)CC 95577091 JTUXVUJIAQTGQM-NSHDSACASA-N 212.289 1.884 30 1 BDEF C#C[C@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587562355 YAUZTQOTPOONMO-ZETCQYMHSA-N 241.250 1.174 30 1 BDEF C=CCO[C@@H]1Cc2cc3c(O)nc(O)nc3nc21 587561062 KUDZHKZQNBDMBP-MRVPVSSYSA-N 245.238 1.236 30 1 BDEF N#Cc1nc2nc(C3=CCCC3)[nH]c2nc1C#N 586885937 XTRITSWMUFMEBK-UHFFFAOYSA-N 236.238 1.664 30 1 BDEF C=C1C(=O)C2=C(C[C@](C)(CO)C2)[C@](C)(O)C12CC2 13328456 QZJXMQBEUMDWAU-KGLIPLIRSA-N 248.322 1.746 30 1 BDEF endogenous,in-man CC(C)=CC(=O)NC1=CC(=O)[C@@]2(C)CC[C@@H](C)N12 14860382 HPPZJYLVFCHDDX-QMTHXVAHSA-N 248.326 1.736 30 1 BDEF C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H]3[C@@](C)(O)C[C@@H]12 2356332005 YPVOPYGJEZCBCH-WRZDFSGXSA-N 234.295 1.965 30 1 BDEF CCc1c(C)nc2c(C#N)cnn2c1O 4101358 BEBQSYGCYBMWGF-UHFFFAOYSA-N 202.217 1.177 30 1 BDEF C[S+](C)C[C@@H](O)c1ccc(O)c(O)c1 26283693 VHFHQJSMFIXJMW-SNVBAGLBSA-O 215.294 1.009 30 1 BDEF C[C@H](O)CC[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 2356698438 WKUWYEDRZUFTNQ-JULQROHOSA-N 228.332 1.856 30 1 BDEF C(=N/CCCn1ccnc1)\c1ccco1 103217014 XYFBQCRHOPYPSO-FMIVXFBMSA-N 203.245 1.985 30 1 BDEF COc1cc(/C=N/C[C@H]2CCCO2)ccc1O 103206498 JLWIRCPZWACGCZ-GYBQTFJISA-N 235.283 1.999 30 1 BDEF C=CCn1ncc2c(C)nc(C(C)(C)C)n2c1=O 29415223 NKCWZMPIMMOYJT-UHFFFAOYSA-N 246.314 1.683 30 1 BDEF CC[C@]1(c2ccccc2)OC(C(=O)O)=CC1=O 38151423 SUHZZFNDVLWPTL-CYBMUJFWSA-N 232.235 1.860 30 1 BDEF in-vitro N#Cc1nc(NC(=O)c2ccccc2)sc1N 1638904 NXOBNJJGHUQRSF-UHFFFAOYSA-N 244.279 1.849 30 1 BDEF CCNC1=C(C)C(=O)c2cccc(OC)c2C1=O 103222833 CZXPQYUVABCHRO-UHFFFAOYSA-N 245.278 1.958 30 1 BDEF C#C/C=C\C[C@@H]1O[C@@H]2C[C@H]1O[C@H](CC)C=C[C@@H]2O 145298342 GOJYGMSDJSXFHL-YLZJRLRRSA-N 248.322 1.818 30 1 BDEF O=C(O)C(Cc1ccnc2ccccc12)=NO 263591472 RQUIQZCARLEUHE-UHFFFAOYSA-N 230.223 1.692 30 3 BDEF O=C1C=CC(=CNNc2nccnc2Cl)C=C1 13125087 OYSZQEJJGZNMSL-UHFFFAOYSA-N 248.673 1.626 30 3 BDEF C[C@]12[C@@H](C#N)C(=O)O[C@]1(C)[C@H]1CCCC(=O)[C@H]12 105480906 ORLVDTSQPRWNMF-LLHKWGMCSA-N 233.267 1.447 30 1 BDEF CCO/C(O)=C(/C(=N)NC)C(=O)c1ccccc1 103351903 RWINIQKZBGYROZ-JLHYYAGUSA-N 248.282 1.872 30 1 BDEF CC(=O)OCC=CC#CC#CC=CCOC(C)=O 2356593253 DADBEGIQJYIBBH-UHFFFAOYSA-N 246.262 1.232 30 1 BDEF CC1(C)OC(=O)C2(O[C@@H]2c2ccccc2)C(=O)O1 34411288 NKXYDBCVBIWVJQ-SECBINFHSA-N 248.234 1.333 30 1 BDEF C=CCOC[C@@H]1[C@H]2CCC3(OCCO3)[C@H]21 254156447 PPOBJUHQGZTBOQ-GMTAPVOTSA-N 210.273 1.588 30 1 BDEF CC(=O)/C([N+]#N)=C(\O)NCc1ccccc1 13129976 YABCUAUGJSHCCA-UHFFFAOYSA-O 218.236 1.945 30 3 BDEF CO[C@@]1(Cc2ccc(O)cc2)CC=C(O)C1=O 14829002 UJDWQMHSONZRPQ-CYBMUJFWSA-N 234.251 1.735 30 1 BDEF C=C1C2=C(CC(C)(C)C2=O)C(=O)[C@@](C)(O)C12CC2 14550 NBKRPEPYBJECEM-CQSZACIVSA-N 246.306 1.952 30 1 BDEF O=C1[C@H](c2ccccc2)[C@H]2C=C[C@@H](C2)N1O 104290713 RIMKUYAISOWOOS-SDDRHHMPSA-N 215.252 1.946 30 3 BDEF Cc1cnnc(C#Cc2ccc3c(c2)OCO3)n1 28701700 ABIFKGGJIMDKEJ-UHFFFAOYSA-N 239.234 1.309 30 1 BDEF N#Cc1cc2nc([C@H](N)C3CC3)[nH]c2cc1C#N 587255275 AWXWDWKUHAAUQR-GFCCVEGCSA-N 237.266 1.716 30 1 BDEF O=C(O)C(=O)/C=C/OC(=O)c1cccs1 584905165 UNYKTUMEIDYVEJ-ONEGZZNKSA-N 226.209 1.072 30 1 BDEF in-vitro COc1nc(C#CC(C)(C)C)nc(OC)n1 5884855 HDOQCYBURIMHGR-UHFFFAOYSA-N 221.260 1.286 30 1 BDEF O=C1C=C2OCCc3cccc(c32)/C1=N/O 72108469 LBDOFWLJNULQCA-SEYXRHQNSA-N 215.208 1.361 30 1 BDEF C=CCc1ccccc1OCC1=NCCN1 13805955 YFPXOLILPOTYIP-UHFFFAOYSA-N 216.284 1.796 30 1 BDEF C=CCNC(=O)c1cc(CC(C)C)on1 2498101 DQCKPQIGRDJGGN-UHFFFAOYSA-N 208.261 1.789 30 1 BDEF CC#CC#C/C=C1\O[C@]2(CCCCO2)[C@@H]2O[C@H]12 238770686 HXGWJMJKRSKLGG-QSESBOCJSA-N 230.263 1.591 30 1 BDEF N#Cc1ccc2nc(-c3c[nH]ccc3=N)[nH]c2c1 587249656 QMWGWNGKWXVNDT-UHFFFAOYSA-N 235.250 1.909 30 1 BDEF C=CCC1=CC=C/C(=C\Nn2cnnc2)C1=O 13130789 SEMIPYBBFUAGCI-YRNVUSSQSA-N 228.255 1.347 30 3 BDEF Cc1ccc(C2=N[C@H](C(=O)NO)CCO2)cc1 13474953 WDFSOPYMDORCOB-JTQLQIEISA-N 234.255 1.036 30 1 BDEF Cc1cnnc(C#Cc2ccccc2C)n1 28701680 TWSOFGXAGJPAEV-UHFFFAOYSA-N 209.252 1.888 30 1 BDEF C#CC[C@H](C)OCN1C=CN(C)/C1=C/N=O 135881836 JXQBQPRGXRDSBS-DFYQSJSGSA-N 221.260 1.656 30 1 BDEF C=C(CN(C)C)c1nc2ccc(O)cc2[nH]1 587189678 CMMPQUXOKUQVOZ-UHFFFAOYSA-N 217.272 1.843 30 1 BDEF C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H]3[C@@](C)(O)C[C@H]12 2356332002 YPVOPYGJEZCBCH-IHOMSZDFSA-N 234.295 1.965 30 1 BDEF C=C1CO[C@@H]2C(C)=CC[C@@H]3[C@H](C)CC(=O)[C@@]1(O)[C@@H]23 2356458270 JZVWUKAVQONLKS-QQZFCILMSA-N 248.322 1.864 30 1 BDEF C[N+](C)(CC(=O)O)Cc1ccccc1[N+](=O)[O-] 40440440 UMHIIULBMNZOEN-UHFFFAOYSA-O 239.251 1.256 30 1 BDEF CCOC(=O)c1c(N)c(C#N)cc2cccn12 653808357 LODUYJZFZPFGOR-UHFFFAOYSA-N 229.239 1.570 30 1 BDEF Cc1ccc(-c2c(C#N)cnc3ncnn23)cc1 5175280 DBDMMPKLQIDWMG-UHFFFAOYSA-N 235.250 1.971 30 1 BDEF COc1cc2nc(C#N)oc(=O)c2cc1OC 26386519 FBNUIDNUCWFCFO-UHFFFAOYSA-N 232.195 1.077 30 1 BDEF CCC1=C[C@@H](C)[C@@H]2C(=O)C=CC(=O)[C@@H]2[C@@H]1O 238764633 KOJGQCKRPHCKMA-WXVIEYFRSA-N 220.268 1.274 30 1 BDEF CC#Cc1nc2cc(Cl)nc(C#N)c2[nH]1 587953614 OURQVBUPVHPJFZ-UHFFFAOYSA-N 216.631 1.854 30 1 BDEF COC(=O)[C@@H]1C[C@@H]2C=CC=CC(=O)[C@]2(C)C1 5823897 VJABCSRKLJZUIR-GBIKHYSHSA-N 220.268 1.887 30 1 BDEF C[C@@H](N/N=C(\S)N(C)C)c1ccccn1 27305510 CPZSYYFBSZJHBW-MRVPVSSYSA-N 224.333 1.495 30 1 BDEF C=C1C=CCN(NC(=O)c2ccccc2)C1 26018767 KIIZJCHLCFZNGP-UHFFFAOYSA-N 214.268 1.759 30 1 BDEF C=CCC1=NC[C@@H]2C[C@H]1CN1C=CC(=O)C[C@H]21 238759092 DWGNNLSDJKUXKM-COPLHBTASA-N 230.311 1.810 30 1 BDEF C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)O 14825000 KDVBLCRQNNLSIV-NSHDSACASA-O 224.280 1.094 30 1 BDEF in-vitro CC=CC#CC#CC=CCCC(=O)CCO 2356623604 YNQGTNZWBMDNRZ-UHFFFAOYSA-N 216.280 1.857 30 1 BDEF Cc1cc(N2CCSCC2)c(C#N)c(C)[n+]1[O-] 33882839 YNGPAZLOYRQQOE-UHFFFAOYSA-N 249.339 1.362 30 1 BDEF CCC[C@@H]1O[C@@H]1S(=O)(=O)c1ccccc1 90424230 HHWLYELAAKRISJ-WDEREUQCSA-N 226.297 1.985 30 1 BDEF O=C(NO)c1coc(-c2ccc(F)cc2)n1 653701684 CYTNKKXCGVFEJU-UHFFFAOYSA-N 222.175 1.600 30 1 BDEF CN1C(=O)C(=NN2CCCCC2)c2ccccc21 1857763373 NQRACYYWQSXBCU-UHFFFAOYSA-N 243.310 1.853 30 1 BDEF N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCCC1 26576886 YXAYKXKMMGMPEY-WYUUTHIRSA-N 233.315 1.017 30 1 BDEF Cc1cn2cccc2c(C#Cc2cncnc2)n1 29125671 SRURFOIYHUOUAQ-UHFFFAOYSA-N 234.262 1.833 30 1 BDEF C=C/C=C/C#CC#CC#C/C=C/COC(C)=O 238761400 LAZFCCLGTKLHOX-XIIOSWEISA-N 224.259 1.858 30 1 BDEF CN(C)C(=S)N/N=C1\Cc2ccccc2C1=O 241518 GKHKHCZWRHKTHX-JLHYYAGUSA-N 247.323 1.218 30 1 BDEF C(#Cc1cccs1)CO/N=C1\CN2CC[C@@H]1C2 13780119 CXODJKKXKWTUIZ-CLMBFONXSA-N 246.335 1.808 30 1 BDEF NOC(=O)C1CCN(Cc2ccccc2)CC1 1857602202 JKYCWVGNEZQZOD-UHFFFAOYSA-N 234.299 1.316 30 1 BDEF CC=CC#CC#C[C@@H]1O[C@H]1C=CCCC=O 2356642633 OXFYBZMPXIZREH-KBPBESRZSA-N 214.264 1.872 30 1 BDEF C/N=C(/N)Nc1nnc(-c2ccccc2C)s1 28006922 NAEKENLMRQFQPO-UHFFFAOYSA-N 247.327 1.870 30 1 BDEF C/C=C\C#CC#CC#C/C=C/[C@H](CO)OC 14771550 ITRUOZXYBLGQBS-QQDKBMAQSA-N 214.264 1.136 30 1 BDEF C=C1C(=O)N(c2ccccc2)N(C)[C@@H]1C 206744381 JFIBXJVUBSZSPW-SNVBAGLBSA-N 202.257 1.825 30 1 BDEF CC=CC#CC#CC=C[C@H](O)[C@@H](O)CC 2356667233 URMQBWJXOJNVHX-STQMWFEESA-N 204.269 1.257 30 1 BDEF CCC(C#N)(CC)C(=O)NC(=O)NC(C)C 3160825 RUSQVDUUDTWXHF-UHFFFAOYSA-N 225.292 1.551 30 1 BDEF biogenic CCCCCNCC(=O)N1CCC[C@H]1C#N 13522875 SUOOBWPJJSTVIX-NSHDSACASA-N 223.320 1.281 30 1 BDEF CC1(C)[C@@H]2CCC3(OCCO3)[C@H]1[C@@H]1O[C@H]12 195477302 YHJKNGZRZWKGQZ-RGOKHQFPSA-N 210.273 1.563 30 1 BDEF N#Cc1cnc2ccn(-c3ccnc(N)n3)c2c1 95602949 KKJBTSBZDKPUFP-UHFFFAOYSA-N 236.238 1.269 30 1 BDEF CC(=O)/C(=N/Nc1ccc(C)cc1)C(=O)O 220364994 BQBPASAKGBNHGH-RAXLEYEMSA-N 220.228 1.437 30 1 BDEF Cc1cc(-c2csc(N=C3NCCN3)n2)c[nH]1 27632342 OMNMEJJIMCTWCN-UHFFFAOYSA-N 247.327 1.627 30 1 BDEF CC#CC#CC#CC=CC=C[C@@H](CO)OC(C)=O 2356565080 NZQYGGXLOAWQMA-HNNXBMFYSA-N 242.274 1.053 30 1 BDEF CC=CC1=CC(=O)[C@]23C[C@H]2C(C)(C)O[C@@]3(O)C1=O 2356617064 PIKQVDHHJWKTME-HERUPUMHSA-N 248.278 1.144 30 1 BDEF C=C(C(=O)O)[C@@H](CCCCC(C)=O)C(=O)O 2356327782 IGSGZWAWTKVRCR-SECBINFHSA-N 228.244 1.477 30 1 BDEF CN(C)CC/N=C1\C=C(O)c2cn(C)cc2C1=O 28563477 MYKXJOBHAFNXOO-SDNWHVSQSA-N 247.298 1.123 30 1 BDEF CCCC=C1CC(=O)C2=C1CC[C@H](O)[C@@H]2O 2356354367 ZTJLHJUAJSSADQ-GWCFXTLKSA-N 222.284 1.498 30 1 BDEF CC[C@H](C)C(=O)N(O)[C@@H](C(N)=O)[C@@H](C)CC 2356739607 NKEXCFKOKFWDAA-XHNCKOQMSA-N 230.308 1.150 30 1 BDEF CCC1=CO[C@@H]2CC[C@@H]3CC[C@@H](N3)[C@H]2C1=O 34455755 UPJMEZGEIAXDEQ-IRCOFANPSA-N 221.300 1.779 30 1 BDEF CCNC1=CC2=N[C@H]3N(C)CC[C@@]3(C)C2=CC1=O 36427769 SIGWYIPNNUPKBH-KBPBESRZSA-N 245.326 1.111 30 1 BDEF C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 238783964 VNKCRRIDZAQRBP-QSLWVIQJSA-N 246.306 1.987 30 1 BDEF 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BDEF CC1=C(CCC(=O)O)C(=O)[C@@H](CC(=O)O)CC1 205702865 DIYAJCZNILQSLP-MRVPVSSYSA-N 240.255 1.622 30 3 BDEF CC=CCC1=C2C[C@@](C)(O)C(=O)C(C)=C2OC1=O 2356447673 AEUJSHIYFLRGQB-CQSZACIVSA-N 248.278 1.804 30 1 BDEF CCC(C)(C)N/C(=N/c1ccc[n+](C)c1)NC#N 33855168 JGZYAIJKHGBPHI-UHFFFAOYSA-N 246.338 1.347 30 1 BDEF C#C[C@H](CC)OCN1C=CN(C)/C1=C/N=O 135881677 CECHKRCXXNPVOX-UBYNWHESSA-N 221.260 1.656 30 1 BDEF CO/N=C\[C@@H](OC)[C@H](C)/C=C\CC(=O)OC 7998412 PVYPRQQOXYAZOK-SHIOILLKSA-N 229.276 1.389 30 1 BDEF CC1=C[C@H](C)[C@H](/C=N\N=C(N)N)[C@@H](C)C1 33927671 ZAIQQVUSAHLLDH-VYJYFGKESA-N 208.309 1.484 30 1 BDEF C[C@H](O)[C@H]1CC2=C(O1)C(=O)c1ccccc1C2=O 215895065 QOWFZPUUFIDRSG-WRWORJQWSA-N 244.246 1.489 30 1 BDEF C[C@@H]1[C@@H](c2ccccc2)OCCN1C=NC#N 254095654 FZAZNFWGPQAQCA-YPMHNXCESA-N 229.283 1.958 30 3 BDEF O=C1C=CN2C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]2C1 169603883 HQSKZPOVBDNEGN-DHMWGJHJSA-N 246.354 1.648 30 1 BDEF CC(C)C(=O)[C@@H]1C(=O)C=CC(C)(C)C1=O 100111544 KGJFFBOOYRBYNK-VIFPVBQESA-N 208.257 1.562 30 1 BDEF CC(=O)/C=C\[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C 104888243 VYKLRWGPNUVKNC-XYCCSWTBSA-N 224.300 1.840 30 1 BDEF C=C(CN(C)C)c1nc2c(N)ccnc2[nH]1 587191286 STHWVMAVFOJKEU-UHFFFAOYSA-N 217.276 1.115 30 1 BDEF C=CCOC[C@@H]1[C@@H]2CCC3(OCCO3)[C@@H]21 5842090 PPOBJUHQGZTBOQ-AXFHLTTASA-N 210.273 1.588 30 1 BDEF NCCCO/N=C/c1cccc(C(=O)O)c1 58538420 NGWQDBYJQMEASV-MDWZMJQESA-N 222.244 1.084 30 1 BDEF CC[C@@H]1CCC(=O)C2=C(O1)[C@H](C)OC2=O 2356587783 WZCINOZWJGKJQI-NKWVEPMBSA-N 210.229 1.344 30 1 BDEF CC1=C(O)C(=O)C(=Cc2ccc(CO)o2)O1 2356736899 ZJSKRMUGJUSLMQ-UHFFFAOYSA-N 222.196 1.502 30 1 BDEF CC1=C(OC[C@@H](O)CN=[N+]=[N-])[C@H](C)SC1=O 49069304 DHCAUTYUDFEEIE-BQBZGAKWSA-N 243.288 1.610 30 1 BDEF COC1=CC(=O)c2sc(CO)cc2C1=O 96923211 HWMPSLHNIKLUKG-UHFFFAOYSA-N 224.237 1.150 30 1 BDEF N#Cc1ccc2nncn2c1NCc1ccco1 584905617 HNQBUBGQBZCBSB-UHFFFAOYSA-N 239.238 1.806 30 1 BDEF in-vitro C[C@@H](O)Cc1nc2cc(Cl)nc(C#N)c2[nH]1 586893313 VLYNUWXMWABXRJ-RXMQYKEDSA-N 236.662 1.406 30 1 BDEF Cc1cncn1CC#C[C@H](C)N1CCCC1=O 13823276 BHPWZPBERXGBLU-NSHDSACASA-N 231.299 1.206 30 1 BDEF CCC/C=C/COC[n+]1ccn(C)c1/C=N/O 5460913 NRHXYIKYYQSKBM-AATRIKPKSA-O 238.311 1.451 30 1 BDEF Cc1n[nH]c(=O)n1/N=C/c1ccc(Cl)cc1 1860354 DGYLCIZIXXLHRU-WUXMJOGZSA-N 236.662 1.415 30 1 BDEF C#C/C(C)=C/CO/N=C1/CN2CC[C@H]1C2 27721608 GUIAADODPXLDMB-HCAGJCASSA-N 204.273 1.274 30 1 BDEF C#C[C@H](C)[C@H](C)OCN1C=CN(C)/C1=C/N=O 135881985 PXZFBORVHABSJM-QGXQPGLJSA-N 235.287 1.902 30 1 BDEF C[C@@](O)(CO)C1=CC2=CC(=O)CC[C@]2(C)CC1 238773845 WUMCGSKGGVLZRU-UONOGXRCSA-N 236.311 1.746 30 1 BDEF CCCCCCCNC[P@](=O)(O)CN 299857243 DZEZAFFIOCRATM-UHFFFAOYSA-N 222.269 1.691 30 1 BDEF CCNC(=O)[C@]1(CCCc2ccccc2)CO1 40639818 MHJVDHZCFJSGNE-AWEZNQCLSA-N 233.311 1.914 30 1 BDEF CC[C@H](C)N/C(C)=C1\C(=O)C=C(C)OC1=O 103171904 RTYNJZNZHUXJGB-MCTJWZARSA-N 223.272 1.678 30 1 BDEF C=C1[C@H](O)C2=C[C@@]3(C)CO[C@]2(C3)[C@](C)(O)C12CC2 100782733 WLMXEYUIRPFYIT-JLNYLFASSA-N 248.322 1.554 30 1 BDEF endogenous,in-man CC1=C2CC[C@]2(C)[C@@]2(O)C(=CC(C)(C)[C@H]2O)C1=O 2356466063 QUANYNAZEOWVLR-VHDGCEQUSA-N 248.322 1.744 30 1 BDEF CC=CC1=CC2=CC(=O)[C@H](C)[C@@H](O)[C@H]2CO1 2356505367 CHORXUQBNMRTBR-LJUAHTATSA-N 220.268 1.599 30 1 BDEF C=CCCCC=C[C@H](O)C#CC#C[C@@H](O)C=C 2356571558 UUSIZIHJVGSKEU-GJZGRUSLSA-N 230.307 1.814 30 1 BDEF C=C(C)[C@@H]1Cc2cc([C@@H](O)[C@H](C)O)ccc2O1 85600687 UQCIWQNZUAVCBK-HERUPUMHSA-N 234.295 1.980 30 1 BDEF COC(=O)N(C)[C@@H](C)C#CCN1CCCC1 13823319 YCAZJQKWWLIVPW-NSHDSACASA-N 224.304 1.172 30 1 BDEF CCCCCC[C@@H]1NC(=O)/C(=C(/C)O)C1=O 103198239 PWMIAFDNVADUDC-CUQRQBARSA-N 225.288 1.856 30 1 BDEF CC1(C)C=CC(=O)c2c1ccc1c2[C@@H](O)OC1=O 40379141 JSKMNBRQJOBKOB-ZDUSSCGKSA-N 244.246 1.878 30 1 BDEF CCC[C@H]1O[C@H]1S(=O)(=O)c1ccccc1 90424223 HHWLYELAAKRISJ-MNOVXSKESA-N 226.297 1.985 30 1 BDEF C(#Cc1ccccc1)CO/N=C1\CN2CC[C@H]1C2 13780097 PXNORIDOJLRDSM-BSZDNMLHSA-N 240.306 1.746 30 1 BDEF O=C(O)[C@H](Cc1ccc(O)cc1)[n+]1ccccc1 138743526 PCVKSPFVZBYIEH-ZDUSSCGKSA-O 244.270 1.548 30 1 BDEF CC(=O)OC/C=C\C#CC#CCCCOC(C)=O 238764753 CJMRVYJARYYDRN-CLFYSBASSA-N 248.278 1.456 30 1 BDEF C=C(C(=O)OC)[C@@H](c1ccccc1)[C@@H](C)O 473103966 NIZVSWPWBSPEBM-ZYHUDNBSSA-N 220.268 1.880 30 1 BDEF CC(=O)c1cccc(NC(=O)N2C[C@H]2C#N)c1 27559256 LKHLYRDZRLHMPP-ZRKZCGFPSA-N 229.239 1.629 30 1 BDEF Cc1ccc2c(c1)CC/C2=N\NC(N)=S 40833604 WEIWYLCVYKZHCY-JLHYYAGUSA-N 219.313 1.479 30 1 BDEF O=C(NO)c1cn(CCCc2ccccc2)nn1 45496283 GTRKUCWLBDRPSM-UHFFFAOYSA-N 246.270 1.030 30 1 BDEF CC#CCCOCN1C=CN(C)C1=CN=O 1857572025 WAZOHMZQESWTEV-UHFFFAOYSA-N 221.260 1.658 30 1 BDEF C=C1C(=O)O[C@@H]2[C@H]1CCC(=C)[C@@H]1C[C@@H](O)C(=C)[C@@H]12 14454130 XFVLNEYIZGZDHP-PDWCTOEPSA-N 246.306 1.987 30 1 BDEF NC(=S)N/N=C1\CCc2cc(Cl)ccc21 40834253 HGXDCCZONFMVGW-UKTHLTGXSA-N 239.731 1.824 30 1 BDEF CC#CC#CC#C/C=C/C(=O)NCCC(C)C 13434005 DDEHDGUBBJGQDA-ZHACJKMWSA-N 227.307 1.735 30 1 BDEF CC=CC1=C(C=CC)C(=O)[C@]2(C1)C[C@H](O)C(=O)O2 2356326468 XEMRXEYFLUVEGM-FZMZJTMJSA-N 248.278 1.455 30 1 BDEF 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C[C@H]1COC2=CC(=O)C(=O)c3cccc1c32 72107235 DBCUFRYAUMHTRE-ZETCQYMHSA-N 214.220 1.927 30 1 BDEF CC(=O)OC[C@H]1O[C@H](OC(C)(C)C)C=CC1=O 71282157 RQWKVPADTWOEFO-GHMZBOCLSA-N 242.271 1.215 30 1 BDEF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c[nH]nn1 139901219 GWCZBIMTBRUMMV-ZZXKWVIFSA-N 244.210 1.609 30 1 BDEF O=C1C=C(c2cccc([N+](=O)[O-])c2)C(=O)CC1=O 169730546 APZWSYXGOZUKBO-UHFFFAOYSA-N 245.190 1.089 30 1 BDEF COC[C@H](OC)[C@@H]1CC=C(/C=N/O)CC1 26837085 WUAOVHRIAPULPF-FXBXELPKSA-N 213.277 1.834 30 1 BDEF C[C@H]1CN/C(=N\c2ncc(Cl)cc2Cl)N1 45192623 IJZOSAGVVBFMKN-YFKPBYRVSA-N 245.113 1.957 30 1 BDEF N#Cc1cncc(C#Cc2cccc(C#N)n2)c1 84733875 UVEUCGSHWPPLCD-UHFFFAOYSA-N 230.230 1.620 30 1 BDEF C[C@H](O)CC[C@@]1(O)C=CC(=O)CC1(C)C 40834685 SVTJGOWNZBEVLD-JOYOIKCWSA-N 212.289 1.434 30 1 BDEF Cc1cccc(NC(=O)/N=C2\N=C(O)CCN2)c1 84616494 JDVQIBTYUSQQTE-UHFFFAOYSA-N 246.270 1.833 30 1 BDEF Nc1ncnc2[nH]c(C#Cc3ccccc3)nc12 45244896 WXDFYBJIXQEIPM-UHFFFAOYSA-N 235.250 1.335 30 1 BDEF N#Cc1ccc2ccn(-c3cc(N)ncn3)c2c1 95605795 SPHUUYHGTSDETH-UHFFFAOYSA-N 235.250 1.874 30 1 BDEF N#Cc1nccnc1[S@@](=O)c1ccccc1 473159564 XKAYCNDITXJGFI-INIZCTEOSA-N 229.264 1.515 30 1 BDEF O=C(O)/C(O)=C\C(=O)c1ccc2[nH]ccc2c1 584904886 RXKHOPODWJSWRS-IZZDOVSWSA-N 231.207 1.877 30 1 BDEF in-vitro CCOC(=O)/C=C/C(=O)c1ccc2c(c1)OCO2 41300439 PWVKNUOCOTZSQK-GQCTYLIASA-N 248.234 1.717 30 1 BDEF C=C1CC[C@@H](c2ccc(NC(=N)N)cc2)C(=O)O1 13651060 UCIPPKQPIFRDRV-NSHDSACASA-N 245.282 1.926 30 1 BDEF CCOCn1cc(C#N)c2c(OCC)ncnc21 27087006 ONTLMSDVXAEZAF-UHFFFAOYSA-N 246.270 1.696 30 1 BDEF COc1cc2nc(C#N)nc(OC)c2cc1OC 26398511 QVVUZHVZVVHOHI-UHFFFAOYSA-N 245.238 1.527 30 1 BDEF CCOC(=O)c1cccc([P+](=O)O)c1 61854996 YQBANHJYJGUNTL-UHFFFAOYSA-O 213.149 1.223 30 3 BDEF C[C@@H]1C[C@H](S)N[C@@H](C2=NCCCC2)N1 169356173 VSEBLOJQMQJIBH-JEZHCXPESA-N 213.350 1.165 30 1 BDEF O=C1C(N2CCCC2)=CC(=O)c2ncccc21 26278053 NFTRBJQXXOEHAB-UHFFFAOYSA-N 228.251 1.440 30 1 BDEF CC1=CC(=O)[C@H]2C(O)=CC(O)=C(Cl)[C@H]2O1 2356688436 AEMYCMRXLHEPGK-WPRPVWTQSA-N 228.631 1.938 30 1 BDEF CC[C@H](C)C(=O)N(O)[C@@H](C(=O)NO)[C@H](C)CC 2356744360 YRAPZWHYRUKISZ-HRDYMLBCSA-N 246.307 1.170 30 1 BDEF CCCCCC#CCOC(=O)[C@H](O)CC 95577090 JTUXVUJIAQTGQM-LLVKDONJSA-N 212.289 1.884 30 1 BDEF CC1=C2CC[C@@]2(C)[C@H]2C(=C(C)[C@@](C)(O)[C@@H]2O)C1=O 238740359 BWGADGZRBDOONA-ZGKBOVNRSA-N 248.322 1.744 30 1 BDEF CC(C)COc1ncnc2[nH]cc(C#N)c12 1772639923 RCXJDSKUXDREIO-UHFFFAOYSA-N 216.244 1.864 30 1 BDEF C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H]3[C@](C)(O)C[C@@H]12 2356332004 YPVOPYGJEZCBCH-JYYRZZBQSA-N 234.295 1.965 30 1 BDEF CCCC=C1CC(=O)C2=C1CC[C@H](O)[C@H]2O 2356354368 ZTJLHJUAJSSADQ-GXFFZTMASA-N 222.284 1.498 30 1 BDEF CC[C@@H](O)C#CC#CC=C[C@H]1CCCCO1 2356667287 UYLHCUVJHXMJIO-KGLIPLIRSA-N 218.296 1.889 30 1 BDEF C=C(C)[C@@H]1Oc2ccc(C(=O)OC)cc2[C@@H]1O 12153570 ZQTUKLOPEQEDKS-RYUDHWBXSA-N 234.251 1.844 30 1 BDEF endogenous,in-man CC(=O)/C=C/C1=CC(=O)CC(C)(C)[C@@]1(C)O 205381205 INWVNVRZQKDXQG-GFUIURDCSA-N 222.284 1.808 30 1 BDEF CC#CC#CC#CC=CC(=O)NCC(C)C 2356499366 CLOIUPDCVZLNQJ-UHFFFAOYSA-N 213.280 1.345 30 1 BDEF C/C=C/C#CC#C/C=C\[C@H]1OCCC[C@H]1O 195804441 HAMPDEKVXLFKLK-SIPIQMAVSA-N 216.280 1.665 30 1 BDEF O/N=C/c1nccn1CCC[n+]1ccccc1 103253228 BPADINKANLBXII-SDNWHVSQSA-O 231.279 1.069 30 1 BDEF C=C1O[C@H](CCC)[C@H](O)[C@H](O)C=CCC[C@@H]1O 2356505411 DCRHIJAXOYKBJJ-UMSGYPCISA-N 242.315 1.118 30 1 BDEF COc1cccc2c1C(=O)C(=O)C1=C2O[C@@H](C)C1 1905711 VIEJGPLASHRUTP-ZETCQYMHSA-N 244.246 1.981 30 1 BDEF biogenic O=C1c2ccccc2C(=O)c2oc(/C=N/O)cc21 95557629 JAAMOZDLMVJTNT-MKMNVTDBSA-N 241.202 1.863 30 1 BDEF O=CCc1c(C(=O)O)nc2cccc3c2c1CC3 587215893 WJPQSDHQCPATGA-UHFFFAOYSA-N 241.246 1.773 30 1 BDEF Cc1cc(C)n2nc(N3CCCC3)c(C#N)c2n1 96928791 SAFBDGLETRCVLT-UHFFFAOYSA-N 241.298 1.818 30 1 BDEF CCOc1ccc(C(=O)/C=C/C(=O)N(C)C)cc1 1857547747 BAGPFKZWAJYDNS-MDZDMXLPSA-N 247.294 1.912 30 1 BDEF COC(=O)C(C)(C)c1cccnc1C#N 61931277 VJTOAUNPHPPTJZ-UHFFFAOYSA-N 204.229 1.404 30 3 BDEF COc1cccc2c1C(=O)C(=O)C1=C2O[C@H](C)C1 3974553 VIEJGPLASHRUTP-SSDOTTSWSA-N 244.246 1.981 30 1 BDEF biogenic CCC/C1=C/[C@H](O)C(=O)CCCCC1=O 213933487 SHBIDJYLDPOJLG-LAUAKBEESA-N 210.273 1.786 30 1 BDEF C=CCn1ccc2c3c(N)nc(N)nc3ccc21 45192024 IXVJSBHVUHXZIS-UHFFFAOYSA-N 239.282 1.935 30 1 BDEF C[C@]12C=CC(=O)C=C1c1cccc(O)c1C(=O)O2 45340011 WCRSMBSXRSUZEM-AWEZNQCLSA-N 242.230 1.844 30 1 BDEF Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1 95585223 SPTQZFUOJBUHQA-AWEZNQCLSA-N 242.322 1.892 30 1 BDEF C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3C[C@@H]3C(=C)C[C@H](O)[C@H]12 2356308411 QQCXGRMFKSSEIF-HTOAHKCRSA-N 246.306 1.987 30 1 BDEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C[C@H]4C[C@H]43)[C@H](O)[C@H]12 2356308466 VIXUGIVJKDERQW-PCDINJRFSA-N 234.295 1.511 30 1 BDEF COC(=O)/N=C1\N[C@@H](c2ccccc2)[C@@H](C)N1 27713731 SIJNLDDSNHLXGQ-PSASIEDQSA-N 233.271 1.431 30 1 BDEF CC(=O)C=C[C@]12O[C@H]1C[C@@H](O)CC2(C)C 2356753529 GQIHAQRDYXHIAG-SCVCMEIPSA-N 210.273 1.450 30 1 BDEF COc1nc(C)c2c(C)ncnc2c1C#N 72122637 UCSMHRNEXVNCFW-UHFFFAOYSA-N 214.228 1.522 30 1 BDEF CCC(C)(C)[C@@H](N)C(=O)N1[C@@H](C#N)C[C@H]2C[C@H]21 58655290 APAZYVZBHAXPLE-ZDCRXTMVSA-N 235.331 1.263 30 1 BDEF C=C[C@@H](O)[C@H](O)C=CC#CC#CC=CC 2356615514 JBNSKDKKTWMOEL-CHWSQXEVSA-N 202.253 1.033 30 1 BDEF Oc1ccc(C#C[C@@]2(O)CN3CCC2CC3)cc1 40977490 KIQSHQOQPFUQOO-OAHLLOKOSA-N 243.306 1.200 30 1 BDEF COC12C[C@H]3C[C@H](CC(CC(=O)NO)(C3)C1)C2 95587215 RVQDNISLCBAWRT-ASZHBFLOSA-N 239.315 1.867 30 1 BDEF C=C[C@@](C)(O)C/C=C\[C@]1(C)CCC(=O)O1 238776805 IQMZMJNVLZXNPZ-OBBGCOQJSA-N 210.273 1.965 30 1 BDEF CC#Cc1nc2ccc(C(=O)OC)c(OC)c2[nH]1 587953547 NKUYDERTFQWSEB-UHFFFAOYSA-N 244.250 1.730 30 1 BDEF CCCO/N=C/[C@H](O)CNC(C)(C)C 11422454 SMJOAFHPQBEWCA-YXYQAXARSA-N 202.298 1.148 30 1 BDEF C[C@]12CCC(=O)C=C1C=C([C@@](C)(O)CO)CC2 238773852 WUMCGSKGGVLZRU-KBPBESRZSA-N 236.311 1.746 30 1 BDEF C/C=C/C#CC#CC#C/C=C/[C@H](CO)OC 238777278 ITRUOZXYBLGQBS-DZLRQWJPSA-N 214.264 1.136 30 1 BDEF C=C1C(=O)C2=C(C[C@@](C)(CO)C2)[C@](C)(O)C12CC2 13328454 QZJXMQBEUMDWAU-KBPBESRZSA-N 248.322 1.746 30 1 BDEF endogenous,in-man CC#CC#C/C=C(/C=C\C(=O)OC)SC 154712702 LZYZKEGERRGNAU-QCTTUENDSA-N 220.293 1.989 30 1 BDEF CC(=O)C=C[C@@H]1[C@H](C)C[C@H](O)[C@@H](O)C1(C)C 2356432442 ATKLFQNRZDAYDU-KXGXSXBTSA-N 226.316 1.536 30 1 BDEF C(=N/N=c1cnc2ccccc2[nH]1)\c1cnc[nH]1 1911583384 MTSSNTTXKFNVPU-OMCISZLKSA-N 238.254 1.221 30 1 BDEF O=C(NO)[C@H]1CC(c2ccccc2Cl)=NO1 103254150 HPORMOUZMGGMJB-SECBINFHSA-N 240.646 1.338 30 1 BDEF O=C(O)CC(=O)C1=CCCC[C@H]2CC[C@H]1N2 2356583542 WYNQRSDHALABAA-WCBMZHEXSA-N 223.272 1.261 30 1 BDEF CCCCC#CCCOC(=O)[C@@H](O)CC 95577544 NBFZMSAPBVJJEE-NSHDSACASA-N 212.289 1.884 30 1 BDEF CC(C)(C)/[N+]([O-])=C/c1cn(-c2ccccc2)nn1 169339649 SCLSOCWCCFCVNP-YVLHZVERSA-N 244.298 1.995 30 1 BDEF C#CCCCC[n+]1ccn(COC)c1CN=O 169713008 YNKOCAYARGBHJR-UHFFFAOYSA-N 236.295 1.449 30 1 BDEF CSc1nc(C#N)c(/N=C\N(C)C)n1C 103012654 XZEBHUIRVGEOTE-WDZFZDKYSA-N 223.305 1.235 30 1 BDEF N#Cc1ccc(SCCNCC(=O)O)cc1 71332565 PLZSSBHMJMXSJK-UHFFFAOYSA-N 236.296 1.325 30 1 BDEF CC[C@H]1CCC(=O)C2=C(O1)[C@@H](C)OC2=O 238742051 WZCINOZWJGKJQI-RQJHMYQMSA-N 210.229 1.344 30 1 BDEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](/C=N/N(C)C)O2 587387320 OWFQXKZAQNQLDM-HXBVQPGFSA-N 247.298 1.458 30 1 BDEF CC#CC#C/C=C1\C=C[C@@]2(CC[C@@H](OC)O2)O1 14611652 BACKKBRUFWBBSR-NAICIEFVSA-N 230.263 1.963 30 1 BDEF COC(=O)[C@@H]1CC(=O)C=C(OC)C=C[C@@H]1C 15203041 JJFGPKSBGIFXSO-GZMMTYOYSA-N 224.256 1.471 30 1 BDEF O=C(O)/C(O)=C/C=C1/Cc2ccccc2C1=O 100196596 MZXLUQGYWMMWCS-WFMPKDELSA-N 230.219 1.878 30 1 BDEF in-vitro CN1CCCC[C@@H]1CC#CCN1CCCC1=O 29331503 QFYLZRHSADPAHY-CYBMUJFWSA-N 234.343 1.487 30 1 BDEF CC(C)(C)NC(=O)C(=O)/C=C/c1ccccn1 72170806 ARUTUKARGBMLEG-BQYQJAHWSA-N 232.283 1.579 30 1 BDEF COc1cc(OC)c(OC)cc1/C=N/N=O 238757036 GKJVPLAZDPXARG-IZZDOVSWSA-N 224.216 1.813 30 1 BDEF Cc1ccc(C2=N[C@H](C(=O)O)[S+]=C2)cc1 621476371 IABRBIJVYFXGGW-JTQLQIEISA-O 220.273 1.093 30 1 BDEF CNC(=S)N/N=C1\CCCc2cccnc21 169347986 PEIOWTMUBGMGCM-NTEUORMPSA-N 234.328 1.216 30 1 BDEF COC(=O)C1=CCCCC(=O)/C1=C(\O)OC 103063474 XTUFMNMFOMRDJG-PKNBQFBNSA-N 226.228 1.255 30 1 BDEF CC=CC#CC#Cc1ccc([C@H](O)CO)s1 2356550247 RCBXJOCDSLBWEX-GFCCVEGCSA-N 232.304 1.705 30 1 BDEF CC(=O)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O 33840059 AYWGPQFATRWJMF-BHAGLWOSSA-N 226.316 1.824 30 1 BDEF N#CCCN1N=C(c2ccc(F)cc2)OCC1=O 45495721 DHKARBIEEQLXDY-UHFFFAOYSA-N 247.229 1.260 30 1 BDEF CN(C)c1ccc(/C=C/C=N\NC(N)=S)cc1 98082752 CCICSFLTTZEHCV-JWPZEYBRSA-N 248.355 1.585 30 1 BDEF CCCC#Cc1cnc2c(N)nccn12 1857605854 GDKKNEQHBYZVFF-UHFFFAOYSA-N 200.245 1.463 30 1 BDEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](O)C(=C)[C@@H]1CCC(=C)[C@@H]21 85857170 XYWIETPXXWYOFO-YHQUGGNUSA-N 246.306 1.987 30 1 BDEF in-man COC1=CC(=O)[C@]2(C=C1Br)CO2 28652058 ITPSXKNOLFJEGR-QMMMGPOBSA-N 231.045 1.147 30 1 BDEF CC[C@H]1[C@H]2N/C(=N\C#N)N[C@H]1c1ccccc1O2 103174762 VJBNLOPNNQAGAF-FXAINCCUSA-N 242.282 1.502 30 1 BDEF COc1ccccc1C(=O)C[n+]1ccn(C)c1 26388205 DILZJSZTKAHWLQ-UHFFFAOYSA-N 231.275 1.204 30 1 BDEF C[C@@H]1C[C@@H](S)N[C@H](C2=NCCCC2)N1 72137614 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1772584548 TUSBRFNYOIATEB-VIFPVBQESA-N 239.234 1.170 30 1 BDEF CCO/C(O)=C1\CN2CCC[C@@H](C2)C1=O 100952483 QXLHEORBUDQVTH-QMIUEANQSA-N 211.261 1.087 30 1 BDEF CC(C)[C@H]1CC[C@H](CNO)C(=NO)C1 2356451786 RBJNGROIXRZJAW-DTWKUNHWSA-N 200.282 1.868 30 1 BDEF C=C1C2=C(CC(C)(C)C2=O)C(=O)[C@](C)(O)C12CC2 84324241 NBKRPEPYBJECEM-AWEZNQCLSA-N 246.306 1.952 30 1 BDEF Cc1ccc(C2=N[C@@H](C(=O)O)[S+]=C2)cc1 621476372 IABRBIJVYFXGGW-SNVBAGLBSA-O 220.273 1.093 30 1 BDEF CC(C)CN1CCC(=O)N(CCC#N)CC1 12474276 QAQVXSFFEBUHNX-UHFFFAOYSA-N 223.320 1.090 30 3 BDEF N#Cc1cc(-c2nc3cnncc3[nH]2)ccc1N 587248627 CRJJWSGFPPUFDX-UHFFFAOYSA-N 236.238 1.474 30 1 BDEF Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/O 169330739 AGRBCHZPAAORSC-KPKJPENVSA-N 217.228 1.282 30 1 BDEF C[C@@H]1CC[C@@H](O)C2=CC(=O)C(O)=C[C@@]21C 2356616599 YYZLPVJGLXFPJT-JWKOBGCHSA-N 208.257 1.735 30 1 BDEF Cc1cc([C@@]2(C)OC(C(=O)O)=CC2=O)cs1 38151361 NNWGOUJBCKZULC-LLVKDONJSA-N 238.264 1.840 30 1 BDEF in-vitro COc1ccc(O)c2c1C(=O)C=C(C)C2=O 1857631785 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206.157 1.382 30 1 BDEF COc1ccc(/N=C/c2c[nH]nc2O)cc1 101629134 YZUJFMPPQZKWNM-WUXMJOGZSA-N 217.228 1.875 30 1 BDEF C[C@]1(O)C2=CC(=O)CC[C@@]2(C)CC[C@H]1O 26293298 ORLGUEREMYIFNG-WOPDTQHZSA-N 210.273 1.188 30 1 BDEF biogenic,in-vitro COC1=CC(=O)c2c(O)cc(OC)c(C)c2C1=O 238786083 ZNXZQBCPPUYJBI-UHFFFAOYSA-N 248.234 1.619 30 1 BDEF biogenic C[C@]1(O)CCC(=O)[C@]2(C)CCC(=O)C=C12 141647297 OQEKJZFTTUNKRZ-NEPJUHHUSA-N 208.257 1.396 30 1 BDEF CC(=O)OCC#CC#CC#Cc1ccccc1 14651885 PXNLMKOABXEIFY-UHFFFAOYSA-N 222.243 1.608 30 1 BDEF CC(=O)/C=C/[C@]12C[C@@H](O)CC(C)(C)[C@@]1(C)O2 205381221 MZHJRRDOKVPCKJ-IRIVYCKASA-N 224.300 1.840 30 1 BDEF CC=C(C)C(=O)OC1C[C@H]2[C@@H]3O[C@H]3[C@@H](C1)N2C 2356331637 MAHIMWLGPHYDSP-YAXHFPQCSA-N 237.299 1.108 30 1 BDEF O=C1C[C@H](c2ccco2)C2=C1NCCC2 100783291 ORZSZFCROJSVII-VIFPVBQESA-N 203.241 1.974 30 1 BDEF endogenous,in-man CN1C(=O)[C@H](C#N)[C@H]2C[C@@]1(C)Oc1ccccc12 102959538 PVRJRIAYVFBQCU-MISXGVKJSA-N 242.278 1.881 30 1 BDEF N#C[C@H]1CC=NN1C(=O)CNC1CCCCC1 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30 1 BDEF COc1cc(/C=N\O)cc(/C=N/O)c1O 5720134 FZBDFWKLMTWREJ-WIZYTBDYSA-N 210.189 1.017 30 1 BDEF Cc1ccc2c(c1)C=C(C(=O)O)C(=O)C2 27199578 SIDYHDSYVCIVPU-UHFFFAOYSA-N 202.209 1.588 30 1 BDEF C=CCSc1nncc2c(CC)ncn12 29462989 HYOWLGMORWSUAQ-UHFFFAOYSA-N 220.301 1.965 30 1 BDEF COc1cc2ccc(=O)oc2cc1OC[C@@H]1CO1 95592294 RBJTXVDWPXGMJM-VIFPVBQESA-N 248.234 1.579 30 1 BDEF CC(=O)N1CCCCC[C@@H]1C#CC[N+](C)(C)C 26851423 BDPRKURSFHIECR-CQSZACIVSA-N 237.367 1.487 30 1 BDEF C#C[C@H](CC)OCN1C=CN(C)/C1=C\N=O 221052451 CECHKRCXXNPVOX-MXBGMFSPSA-N 221.260 1.656 30 1 BDEF CC(=O)[C@]12C[C@@H]3CC[C@H](O)[C@H](C)[C@]3(C)[C@@H]1O2 257442801 IDTQMVOQRHWPMV-YBXKASPASA-N 224.300 1.530 30 1 BDEF endogenous,in-man CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(C#N)cc2[nH]1 587233874 BGCOYCSBRMEZHJ-IUCAKERBSA-N 240.266 1.284 30 1 BDEF O=C(NCCS)c1cc2cc(F)ccc2[nH]1 5889384 JFUIHGAGFMFNRD-UHFFFAOYSA-N 238.287 1.967 30 1 BDEF in-vivo CN1C(=O)[C@@H]([C@@H](C#N)C(=O)O)c2cc(F)ccc21 100789199 XYTOZIXZZIBHEG-PSASIEDQSA-N 248.213 1.110 30 1 BDEF C[C@@H]1C(=O)C[C@@H]2CC3=C(C(=O)C(C)(C)[C@H]3O)[C@]21C 2356641427 PATOLXPZIYCKHF-IXYRWACISA-N 248.322 1.888 30 1 BDEF CC#CC#CC=C1C=C[C@]2(CCCC2=O)C1=O 2356745073 BHWCDCASVQVNOX-HNNXBMFYSA-N 224.259 1.818 30 1 BDEF C=C1C(=O)ON(C)[C@@H]1c1ccc(C)cc1 35327952 CWDNPAYYLRPESP-NSHDSACASA-N 203.241 1.996 30 1 BDEF COC(=O)Cn1cc(CC#N)c2ccc(O)cc21 96909825 MAVDAUWHRMXMPW-UHFFFAOYSA-N 244.250 1.586 30 1 BDEF COc1cc2c(c(O)c1OC)CC(=O)C=C2 59587213 ZNCCPFMWNYWMMH-UHFFFAOYSA-N 220.224 1.548 30 1 BDEF biogenic,in-vitro C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@H]3OC(=O)C(CO)=C3C[C@@H]12 238757120 LKDRIEFYPIJMMW-BOOWFZGHSA-N 246.306 1.823 30 1 BDEF O=C(O)[C@H]([C@H](O)c1ccccc1)[n+]1ccccc1 5489382 KJAOJFGGHXRDNK-QWHCGFSZSA-O 244.270 1.333 30 3 BDEF CC(C)/C=C1\CC[C@@H](CN2CCOCC2)C1=O 17198751 WTWDKDAPMWDNCU-SRXBQZRASA-N 237.343 1.880 30 1 BDEF O=C(NO)c1cnc(NC2CCCCC2)nc1 166655004 RJXGNFOJIHGPSK-UHFFFAOYSA-N 236.275 1.340 30 1 BDEF O=C1C=CC(=O)c2c1cnc1c2C(=O)CCC1 40864225 ZSWBBXXLIWPMJS-UHFFFAOYSA-N 227.219 1.536 30 1 BDEF C[C@@]12CCO[C@@]13C=CC(=O)C=C3CC[C@H]2O 203766209 HDYSHQNXBBCXAE-FRRDWIJNSA-N 220.268 1.372 30 3 BDEF N#C[C@H](C(=O)C(N)=O)c1ccccc1Cl 6513961 YDWCLBRLSIFGGA-ZETCQYMHSA-N 222.631 1.002 30 1 BDEF CC(C)CCOC[n+]1ccn(C)c1/C=N/O 27556528 OYNFMXVIEMRKDE-UHFFFAOYSA-O 226.300 1.141 30 1 BDEF C/C=C/C#CC#C/C=C/[C@@H]1OCCC[C@H]1O 33841899 HAMPDEKVXLFKLK-NTYHUXEWSA-N 216.280 1.665 30 1 BDEF COc1ccc2c(c1O)C(=O)C(O)=C(C)C2=O 73195993 QRRNDDYBYJDNRC-UHFFFAOYSA-N 234.207 1.612 30 1 BDEF biogenic,in-vitro O=[P@@]12OCC=C[C@@H](C[C@H](CC3C#C3)O1)O2 72120060 SDDRMXPOIGQJML-YHAQOWFVSA-N 226.168 1.878 30 1 BDEF CN(C)/N=N/c1ccccc1C(=O)NCC#N 18128693 NYXBBPKYDYESHK-CCEZHUSRSA-N 231.259 1.500 30 1 BDEF C=C1O[C@H]2[C@@H]3C(C)=CC[C@H]3C(=C)C[C@@H](O)[C@H]2C1=O 2356574433 ZOLPMMWNCLHKPX-PFFFPCNUSA-N 246.306 1.987 30 1 BDEF CN=CC1=C(O)CC(C)(C)[C@H](C(=O)OC)C1=O 2356813869 BVHLPWZBHUPBFQ-VIFPVBQESA-N 239.271 1.287 30 1 BDEF O=C(NCCS)/C(Cc1ccccc1)=N/O 44091379 NAWJHEYTCAIPAM-JLHYYAGUSA-N 238.312 1.105 30 1 BDEF CC1=C[C@H](O)CC(C)(C)[C@H]1C#C[C@H](C)O 1561512318 GGHORLDEHPNAFJ-SRVKXCTJSA-N 208.301 1.724 30 1 BDEF C[C@H]1Nc2cc(/C=C/C(=O)NO)ccc2N1C 169684709 YZZVYZILMRVYML-JQTRYQTASA-N 233.271 1.413 30 1 BDEF C=C(C(C)=O)[C@@H](O)c1cccc(OC)c1 8689840 ISYQLLVTTQPZFB-GFCCVEGCSA-N 206.241 1.874 30 1 BDEF NN=CC=C(Br)Br 2356623647 ZJBHANAAHINKCJ-UHFFFAOYSA-N 227.887 1.562 30 1 BDEF C[C@H]1OCCC2=C1C(=O)c1c(O)cccc1C2=O 2356792802 GUZHNEZRJGACND-SSDOTTSWSA-N 244.246 1.877 30 1 BDEF C[C@@H]1CC(=O)C=C2C(=O)C=C[C@@H](O)[C@]21C 70455012 OJECHLISLNGTRS-HFKOZYHYSA-N 206.241 1.028 30 1 BDEF biogenic,in-vitro CC(=O)N[C@@H](CCCC/N=C(/C)S)C(=O)O 40762705 AFWVSTPBMYBVLV-VIFPVBQESA-N 246.332 1.094 30 1 BDEF C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@H]2C[C@H]12 525914838 QQCXGRMFKSSEIF-PDMQHWFTSA-N 246.306 1.987 30 1 BDEF biogenic N#Cc1cccc2nc([C@@]3(N)CCOC3)[nH]c12 587248170 GWWRYLBRHZGVMZ-GFCCVEGCSA-N 228.255 1.009 30 1 BDEF CC#Cc1nc2cc3c(cc2[nH]1)OCCO3 587953941 WPJYDUIFZFHFFM-UHFFFAOYSA-N 214.224 1.706 30 1 BDEF C#CCOC1=CC(=O)c2ccccc2C1=O 2178320024 ZDZWODYDWUXCQQ-UHFFFAOYSA-N 212.204 1.599 30 1 BDEF CNC(=O)/N=C/Cc1ccccc1OC 169729466 DXRGOTPWAXYLOW-MDWZMJQESA-N 206.245 1.648 30 1 BDEF N#C[C@H]1CN1C(=O)NCc1ccccc1 27558796 SICCYKUKUARSED-XLLULAGJSA-N 201.229 1.104 30 1 BDEF O=C1NCCn2cc(/C=N/O)c3cccc1c32 3832185 NZNNHLWQWAKDOQ-MKMNVTDBSA-N 229.239 1.193 30 1 BDEF Cc1nsc(C2=CCCN(CC#N)C2)n1 103275017 IWVNKNXKEOXUQX-UHFFFAOYSA-N 220.301 1.459 30 1 BDEF C=CN1C(C)=C(C(C)=O)NN1c1cccc(O)c1 103271726 OTKVGPCTKNTOTP-UHFFFAOYSA-N 245.282 1.898 30 1 BDEF CC#CC#CC#CC=C[C@@H]1CCCO[C@H]1O 2356518672 XOJKDYOGFBDIHI-ZIAGYGMSSA-N 214.264 1.318 30 1 BDEF O=C(O)CCC1=C[C@@H](CCC(=O)O)CCC1=O 84623702 TZNSKXYFGYIJRV-MRVPVSSYSA-N 240.255 1.622 30 1 BDEF C[C@@H](F)[C@@H](N)c1nc2cc(C#N)c(C#N)cc2[nH]1 587123320 IPTCUBUGKJROAY-KSBSHMNSSA-N 243.245 1.664 30 1 BDEF C=C1O[C@H]2[C@H]3C(C)=CC[C@@H]3C(=C)C[C@@H](O)[C@H]2C1=O 2356574430 ZOLPMMWNCLHKPX-BIGJJFBESA-N 246.306 1.987 30 1 BDEF C=C1COC(=O)[C@H]1c1ccc2ccc(=O)oc2c1 2356597010 RRXZPQXJQWLYLS-CYBMUJFWSA-N 242.230 1.990 30 1 BDEF C=C1[C@H]2[C@H](CO)C[C@@](C=O)([C@@H]2OC)C1(C)C 2356452156 HNNMZCCYSABVOF-MEWQQHAOSA-N 224.300 1.411 30 1 BDEF CC1=C(C)C(=O)C(N2CCCC2)=CC1=O 53246678 RRBADWXXJCSCDD-UHFFFAOYSA-N 205.257 1.454 30 1 BDEF CC1=C(CO)[C@]2(C)CCC(=O)[C@@H](C)[C@@H]2CC1=O 2356500803 CAXDJVDNOSKZLQ-QEVYDEPDSA-N 236.311 1.890 30 1 BDEF Cn1ncc2c1C(=O)C1=C(CC(C)(C)O1)C2=O 299826712 NDUZTGWRWPEYJN-UHFFFAOYSA-N 232.239 1.252 30 1 BDEF CCNC1=CC(=O)C(C(C)(C)C)=CC1=O 653866706 IPUGXZQMJMHTIB-UHFFFAOYSA-N 207.273 1.604 30 1 BDEF COC1=CC(=O)C(O)=C(Cc2ccccc2)C1=O 103246400 GFWZCNDMMYPESA-UHFFFAOYSA-N 244.246 1.723 30 1 BDEF C#CCN(C)Cc1cc2ccccc2oc1=O 1911574544 BTMTZFJTFOHVCK-UHFFFAOYSA-N 227.263 1.858 30 1 BDEF CC[C@H](N)/C(CCCCCC(=O)O)=N/O 103179640 JWBZYLXQYGWPFQ-IJTFOSHNSA-N 216.281 1.589 30 1 BDEF CC/C(C)=N\OC[C@@H](O)CNC(C)(C)C 27705064 PGSYUSXVEWBNIB-AVMBBCFPSA-N 216.325 1.538 30 1 BDEF C[C@@H]1C(=O)C=C2C=C3C(=O)C(C)(C)C[C@]3(O)[C@]21C 2356609172 QGNVEKYDTQENAF-UKXDHYTESA-N 246.306 1.808 30 1 BDEF CN(O)C(=O)C[C@@H](O)c1ccc(N(C)C)cc1 1857539715 SSEWQCPQQUTVNQ-LLVKDONJSA-N 238.287 1.024 30 1 BDEF CC(=O)[C@@]12C[C@@H]3CC[C@@H](O)[C@H](C)[C@@]3(C)[C@H]1O2 104350300 IDTQMVOQRHWPMV-RXQDJWSCSA-N 224.300 1.530 30 1 BDEF in-man C=CCNC(=O)C=Cc1ccc(O)c(OC)c1 2356843022 NAYMCRXFMBIDTH-UHFFFAOYSA-N 233.267 1.716 30 1 BDEF C[C@@H]1C[C@H](S)N[C@H](C2=NCCCC2)N1 72137612 VSEBLOJQMQJIBH-FKTZTGRPSA-N 213.350 1.165 30 1 BDEF C=C1c2[nH]c3ccccc3c2C[C@@H](O)[C@@]1(C)O 653852975 ZUGYGGVNRKEQJM-OCCSQVGLSA-N 229.279 1.849 30 1 BDEF O/N=C/c1c(Br)ccc2c1OCO2 59064052 WHHVXDOFHSRUTI-XCVCLJGOSA-N 244.044 1.986 30 1 BDEF CC1=C[C@H](C)[C@H](/C=N\N=C(N)N)[C@H](C)C1 33927670 ZAIQQVUSAHLLDH-HXIGLMLUSA-N 208.309 1.484 30 1 BDEF Cc1cc(C(=O)NCCCCCCS)n[nH]1 653700834 TZHCBAGBHYAWRF-UHFFFAOYSA-N 241.360 1.938 30 1 BDEF C=C1[C@H]2CC[C@@H]([C@]1(C)CCC=O)[C@@]2(O)OC 2356357832 VCLLFBZXDHAUID-XQHKEYJVSA-N 224.300 1.903 30 1 BDEF O=C1C=C(Cc2ccccc2)C(=O)C=C1O 66101469 PLWQOGAEWDNIFZ-UHFFFAOYSA-N 214.220 1.749 30 1 BDEF O=[S@]1NC(CCc2ccccc2)=NO1 653854054 YBZGIOKQLBGMBC-CQSZACIVSA-N 210.258 1.131 30 1 BDEF CNC(=O)[C@@H]1C[C@@H]1c1nc2cccc(C#N)c2[nH]1 587233811 AUOYLPZKUNSOFA-DTWKUNHWSA-N 240.266 1.284 30 1 BDEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H](O)C(=C)[C@@H]1CCC(=C)[C@@H]12 14454408 XYWIETPXXWYOFO-MQLXINIDSA-N 246.306 1.987 30 1 BDEF endogenous,in-man Cc1ccc2[nH]c(=O)c(/C=N/O)cc2c1 4905231 ZSQJBEZVYMIXGO-WUXMJOGZSA-N 202.213 1.645 30 1 BDEF Cc1ccc(-n2ccnc2/C=N/O)cc1 103247510 NLTUBOURFYRBMM-MDWZMJQESA-N 201.229 1.989 30 1 BDEF N#Cc1ccncc1C1=C[C@@H]2CNC[C@@H](C1)C2 101576641 CHUVPNWRFUBJRL-GHMZBOCLSA-N 225.295 1.966 30 1 BDEF CC1=CCCC[C@H]1[C@@H]1C=CC(=O)[C@@H](CO)O1 27430015 ZLHGOZXHEVJNEZ-KGYLQXTDSA-N 222.284 1.618 30 1 BDEF C/C(=N\OCC(=O)O)c1ccccc1C(=O)O 169347653 PUMGLGHFCZOZCF-KPKJPENVSA-N 237.211 1.210 30 1 BDEF CC(=O)c1ccc(N2C(=O)C[C@@H](S)C2=O)cc1 1911576404 CLSKRTVTNIYCQV-SNVBAGLBSA-N 249.291 1.451 30 1 BDEF N=C(N)N/N=C/C=C(\Cl)c1ccccc1 40862002 SKTBDZTXCXMFAZ-WLZNRRLWSA-N 222.679 1.735 30 1 BDEF Cc1ccnc(N/N=C/c2ccccc2O)n1 653723632 VBMSJVNNIUGQOG-RIYZIHGNSA-N 228.255 1.937 30 1 BDEF CSC(=S)N/N=C/c1ncccc1F 1857761360 CRDVVVQRFHBSDL-VZUCSPMQSA-N 229.305 1.792 30 1 BDEF C=C1C(=O)C2=C(C[C@@](C)(CO)C2)[C@@](C)(O)C12CC2 13328450 QZJXMQBEUMDWAU-UONOGXRCSA-N 248.322 1.746 30 1 BDEF endogenous,in-man CN1C(=O)[C@@H](C#N)[C@@H]2C[C@@]1(C)Oc1ccccc12 6009958 PVRJRIAYVFBQCU-UHIISALHSA-N 242.278 1.881 30 1 BDEF N#Cc1cc(CO/N=C/[C@H]2CN3CC[C@@H]2C3)on1 26717012 VFOHWWHCGBVVNY-MPYJEPARSA-N 246.270 1.000 30 1 BDEF CC1=C(CO)[C@@H]2CCC(=O)C(C)(C)[C@H]2CC1=O 2356632182 HEMXAFWEGIYKBA-ONGXEEELSA-N 236.311 1.890 30 1 BDEF CC#CC#C/C=C1/C=C[C@@]2(CC[C@@H](CO)O2)O1 238771754 OTZIRJKMHYBEPT-PJWHXWNJSA-N 230.263 1.351 30 1 BDEF COC1=CC(=O)C(=O)[C@@H](Cc2ccccc2)C1=O 169730540 WVHRMVSXKMFKRY-SNVBAGLBSA-N 244.246 1.097 30 1 BDEF C[C@@H](CO)CC1=C(O)C(=O)c2ccccc2C1=O 101354444 UDFNLXZGBZEWOU-MRVPVSSYSA-N 246.262 1.896 30 1 BDEF C/C(C#Cc1cc(O)ccc1O)=C/CC(=O)O 1911578611 SYDBDLAFGYYBPC-OQFOIZHKSA-N 232.235 1.870 30 1 BDEF CC[C@@H]1O[C@@H]1c1c(OC)cc(=O)oc1C 2356575971 IYJDUUVTPFVIKT-CPCISQLKSA-N 210.229 1.807 30 1 BDEF CO/N=C/c1ccccc1O[C@@H](C)C1=NCCN1 40822921 YTQHOBJMFUQZEK-JSJZUPIVSA-N 247.298 1.436 30 1 BDEF COc1ccccc1/C=N/O[C@H]1CCN(C)C1 95591797 APPONWYHBMTEPB-IGVUGNCQSA-N 234.299 1.750 30 1 BDEF C=C1C(=O)[C@@H]2O[C@]23C[C@@H]2CC(C)(C)C[C@H]2[C@]13CO 2356577337 ARNIZSCCRGQMAQ-VZBCLDGYSA-N 248.322 1.698 30 1 BDEF CO/N=C(\Cl)[C@@H]1CN2CCC1CC2 13775999 NJVYTBKHLPNMEV-IDTVXWRCSA-N 202.685 1.527 30 1 BDEF in-vivo C[N+]1=C(c2cccnc2/C=N/O)OCC1(C)C 17213302 GRBNYNBONJMYOR-UHFFFAOYSA-O 234.279 1.087 30 1 BDEF N#Cc1cnc(C#N)c(NC2CCCCC2)n1 73200033 UIEVNVIUAVVTCK-UHFFFAOYSA-N 227.271 1.965 30 1 BDEF CN(O)C(=O)C[C@H](O)c1ccc(Cl)cc1 1857571745 WFNSGANXAQPYGP-VIFPVBQESA-N 229.663 1.611 30 1 BDEF C/C=C/C1=CC2=CC(=O)[C@@H](C)[C@H](O)[C@H]2CO1 200125831 CHORXUQBNMRTBR-HKBNWMJQSA-N 220.268 1.599 30 1 BDEF C=C1[C@H]2[C@@H](CO)C[C@@H](C1(C)C)[C@@]2(O)OC 2356468045 PDFRXJJKRGGKLN-FYLLDIAZSA-N 212.289 1.162 30 1 BDEF C[S+](C)C[C@H](O)c1ccc(O)c(O)c1 26283700 VHFHQJSMFIXJMW-JTQLQIEISA-O 215.294 1.009 30 1 BDEF CC(=O)C=C[C@]12C[C@@H](O)CC(C)(C)[C@@]1(C)O2 2356523316 MZHJRRDOKVPCKJ-UHTWSYAYSA-N 224.300 1.840 30 1 BDEF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(C#N)cc2[nH]1 587233873 BGCOYCSBRMEZHJ-DTWKUNHWSA-N 240.266 1.284 30 1 BDEF CO/N=C(\Br)[C@@H]1CN2CC[C@H]1C2 13776022 OQPMPIGAXBYJKV-YSONSXHQSA-N 233.109 1.293 30 1 BDEF CC1(C)Cc2cc(CC(=O)NO)ccc2O1 169345396 KZFZTDOHKBPBAT-UHFFFAOYSA-N 221.256 1.448 30 1 BDEF CC=C(C)C(=O)O[C@H]1C[C@H]2[C@@H]3O[C@@H]3[C@@H](C1)N2C 2356331638 MAHIMWLGPHYDSP-YZCVJGAOSA-N 237.299 1.108 30 1 BDEF CC(C)CC(=O)NC(=O)C(CC(C)C)=NO 2356717955 ZBPZAHHJROEFGA-UHFFFAOYSA-N 228.292 1.552 30 1 BDEF CC[C@H](N)C(=O)N(C)[C@H](C#N)Cc1ccccc1 34445432 GMWLCOUUHSMFHC-STQMWFEESA-N 245.326 1.317 30 1 BDEF CN1C(=O)[C@H](C#N)[C@@H]2C[C@@]1(C)Oc1ccccc12 6009959 PVRJRIAYVFBQCU-JTNHKYCSSA-N 242.278 1.881 30 1 BDEF CC=CC(=O)C1=C(C=CC)C(=O)[C@@H](C)[C@]1(C)O 2356323813 DWFPYAPCVLPCFN-OTYXRUKQSA-N 234.295 1.974 30 1 BDEF C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccco1 2356849707 PLUWIPHWVJVRMU-RDBSUJKOSA-N 244.338 1.713 30 1 BDEF CC[C@H](C)C(=O)C1=C(O)[C@H](C)[C@@H](C)OC1=O 473249673 XYBWMANIANAHHR-XLPZGREQSA-N 226.272 1.995 30 1 BDEF O=C(O)CCC(=O)c1ccc(C#CCO)cc1 13679373 WJAZWFDODWLPHA-UHFFFAOYSA-N 232.235 1.078 30 1 BDEF CC(=O)OC1=C(O)c2ccccc2C(=O)C1=O 103869791 GOFUQMWLLBVWEJ-UHFFFAOYSA-N 232.191 1.242 30 3 BDEF O=C(O)[C@H](CS)Cc1ccccc1F 26961431 PHJSEFFSDHUXJY-QMMMGPOBSA-N 214.261 1.999 30 1 BDEF C[C@H](NOCc1ccc(Cl)cc1)C(=O)NO 28647468 JNDVWCINXNIDOF-ZETCQYMHSA-N 244.678 1.255 30 1 BDEF in-vivo Cc1cc(-c2ccccc2)n[n+](CC(=O)O)c1N 26504561 NUBDOOJNLWVPHS-UHFFFAOYSA-O 244.274 1.011 30 1 BDEF CC1=C(N2C[C@H]2C)C(=O)C(C)=C(N2C[C@H]2C)C1=O 299805770 CGTRYIXQHWNZCE-UIRZODEKSA-N 246.310 1.094 30 1 BDEF 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C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@H]3C[C@@H]12 254075901 GQOWVFHMXITOCQ-LFUTUZGBSA-N 232.279 1.885 30 1 BDEF C#CCn1ccc(=O)c(Cc2ccccc2)c1O 100532492 PRCDPCBTVGGFFL-UHFFFAOYSA-N 239.274 1.778 30 1 BDEF CC1(CCS[C@@H]2C=C[C@H]3O[C@@H]3[C@@H]2O)N=N1 100029748 YQXRPUYJCCCKEH-BGZDPUMWSA-N 226.301 1.358 30 1 BDEF in-vitro,metabolite CC1=C(OC[C@@H](O)CN=[N+]=[N-])[C@@H](C)SC1=O 49069302 DHCAUTYUDFEEIE-RQJHMYQMSA-N 243.288 1.610 30 1 BDEF Cc1cc(Cc2ccc(C#N)cc2)n(O)c(=O)c1 299839360 YATHJJONJQLEIT-UHFFFAOYSA-N 240.262 1.857 30 1 BDEF C=C(CN(C)C)c1nc2ccc(C(=N)N)cc2[nH]1 587189339 AAJBIZYSDQTUEQ-UHFFFAOYSA-N 243.314 1.422 30 1 BDEF O=C(C#Cc1ccc(Cl)cc1Cl)NO 14980425 YPVHQWJMECBRGN-UHFFFAOYSA-N 230.050 1.850 30 1 BDEF N#Cc1cccc(-c2ncc(O)c(=O)[nH]2)c1 146784275 JWCVLNBDURSPHB-UHFFFAOYSA-N 213.196 1.014 30 1 BDEF COc1ccc(N/C(=N/C(C)(C)C)NC#N)cn1 13232465 YGXRGUVJORFSCM-UHFFFAOYSA-N 247.302 1.727 30 1 BDEF O=C1ON=S=C1c1ccc(Cl)cc1 1857642080 RQAHCLMWAOZBFN-UHFFFAOYSA-N 213.645 1.599 30 1 BDEF C=CCc1ccc(OS(=O)(=O)O)cc1 113395285 KFDHKOFCRYUXLA-UHFFFAOYSA-N 214.242 1.597 30 1 BDEF in-vitro N#C[C@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 40834811 SXNUNNAPZNTPQV-VXGBXAGGSA-N 235.331 1.409 30 1 BDEF C(#Cc1ccccc1)CO/N=C1\CN=CNC1 28242982 FUNMGGAELKEYAB-UHFFFAOYSA-N 227.267 1.042 30 1 BDEF C#Cc1cccc(-c2nc3c(N)ncnc3[nH]2)c1 149386381 AWNUTMGEUXNALS-UHFFFAOYSA-N 235.250 1.583 30 1 BDEF CC1(C)C=C2C(=O)C=C(CCO)[C@@](C)(O)[C@@H]2C1 238787948 PRNLRGRQFCJOFS-BXUZGUMPSA-N 236.311 1.601 30 1 BDEF CC(=O)[C@]12C[C@@H]3CC[C@H](O)[C@H](C)[C@@]3(C)[C@H]1O2 257442799 IDTQMVOQRHWPMV-AMMGDNPDSA-N 224.300 1.530 30 1 BDEF endogenous,in-man C=CC[C@@H]1NS(=O)(=O)O[C@H]2CCCC[C@@H]12 12466372 QMMFENUMKZYKJH-GUBZILKMSA-N 231.317 1.355 30 3 BDEF C[C@@H]1Nc2cc(/C=C/C(=O)NO)ccc2N1C 169684708 YZZVYZILMRVYML-YZCDNWJKSA-N 233.271 1.413 30 1 BDEF C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H]3[C@](C)(O)C[C@H]12 2356332003 YPVOPYGJEZCBCH-IUCKATPISA-N 234.295 1.965 30 1 BDEF C=C1C[C@@H]([C@@H](O)c2ccccc2)OC1=O 28474914 SUHPYVRPWRNIIZ-QWRGUYRKSA-N 204.225 1.592 30 1 BDEF CC(=O)Oc1cccc2c1C(=O)C=C(C)C2=O 4716486 XMTPGQSIIYIYDD-UHFFFAOYSA-N 230.219 1.937 30 1 BDEF biogenic C[N+](C)(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1 38782042 UDFCRNQAQNPJAZ-UHFFFAOYSA-O 239.251 1.256 30 1 BDEF C(#Cc1nc2cnncc2[nH]1)c1ccccc1 587953052 FJOAANJWXGJIBN-UHFFFAOYSA-N 220.235 1.753 30 1 BDEF O=[N+]([O-])c1ccc(NN=C2N=CC=N2)cc1 12475128 DMKCTUHBXAKXBV-UHFFFAOYSA-N 217.188 1.433 30 3 BDEF C/C(=N\NC[C@@H](C)Cc1ccccc1)C(=O)O 29225995 HFSVTAAAVOBGRP-MKNMWBPTSA-N 234.299 1.915 30 1 BDEF C[N+]1(CC#CCOC2=NOCC2)CCCCC1 28872743 IFCVLDPNTNJJNR-UHFFFAOYSA-N 237.323 1.371 30 1 BDEF C=C1C(=O)O[C@@H]2C(=O)[C@H](C)[C@@H]3C=CC(=O)[C@H]3C[C@@H]12 2356560534 UJAHACQOJAAPOU-HACPNWNHSA-N 246.262 1.064 30 1 BDEF C=C[C@@H](O)C1=CC(=O)c2ccccc2C1=O 95586367 SRGGEVUHYKFNIF-LLVKDONJSA-N 214.220 1.539 30 1 BDEF N#Cc1cccc2[nH]c(-c3ncc(N)cn3)nc12 587252286 BSNFBKHTZSRAAT-UHFFFAOYSA-N 236.238 1.474 30 1 BDEF C#CC[C@@H]1C[C@H](n2cccc2C(=O)CC)C(=O)O1 1857761954 GLLSZIJMJSMGKA-PWSUYJOCSA-N 245.278 1.961 30 1 BDEF CC#Cc1ccc(C#CC#C[C@@H]2CO2)s1 14680539 YORPJMGPMRONSU-LLVKDONJSA-N 212.273 1.873 30 1 BDEF C#CC#C[C@@H](O)/C=C\[C@@H](O)CCCCCC 14722463 AGXXOOILRXZQTH-GIQRUMHBSA-N 220.312 1.871 30 1 BDEF endogenous,in-man C=C1C(=O)O[C@H]2[C@H]1CCC[C@@H]2C(=C)C(=O)OC 169319114 VJCUJFIQUSYROD-OUAUKWLOSA-N 236.267 1.614 30 1 BDEF CCC(=O)[C@H](O)CC(=O)C(=C[C@@H](O)CC)CC 2356480437 CYGJFSHNKYCQCA-GXFFZTMASA-N 242.315 1.393 30 1 BDEF CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)NO 84669702 KBGOACSKLKXACC-QMMMGPOBSA-N 245.323 1.004 30 1 BDEF CC(=O)Nc1ccc2c(c1)[C@H](CC#N)C(=O)N2 95563840 PHUHSVPYODZXAY-VIFPVBQESA-N 229.239 1.594 30 1 BDEF CC=CC(=O)C1=C(C=CC)C(=O)[C@@H](C)[C@@]1(C)O 2356323815 DWFPYAPCVLPCFN-YMTOWFKASA-N 234.295 1.974 30 1 BDEF Cc1ccc(N2C(=O)C[C@@H](S)C2=O)cc1C 1911580310 BWNRIEBLEJKTGE-SNVBAGLBSA-N 235.308 1.865 30 1 BDEF CN(C)C[C@]1(C)OC=C(c2ccccc2)C1=O 26275217 ACTYDYCRMLMETO-AWEZNQCLSA-N 231.295 1.947 30 1 BDEF CC(C)[C@@H]1OC(=O)CCCC=CC(=O)[C@@H]1O 2356781081 HTIHXWSMUZXPRC-RYUDHWBXSA-N 226.272 1.224 30 1 BDEF COc1ccccc1-c1nnc(N=C(N)N)s1 27999236 FSMZYOSQFKTUST-UHFFFAOYSA-N 249.299 1.119 30 1 BDEF CC1=C(O)C(=O)/C(=C/c2ccc(CO)o2)O1 207702832 ZJSKRMUGJUSLMQ-WTKPLQERSA-N 222.196 1.502 30 1 BDEF CC=CCCCCCC(=O)[C@@H]1O[C@@H]1C(N)=O 2356502140 YUECGMSTXADJQV-QWRGUYRKSA-N 225.288 1.335 30 1 BDEF C=C(C)COCN1C=CN(C)/C1=C/N=O 135930512 OWYNUISSNVSYSX-POHAHGRESA-N 209.249 1.821 30 1 BDEF O=C1C[C@H](S)C(=O)N1c1ccccc1Cl 1911574686 QDJFZHQISBJZAH-QMMMGPOBSA-N 241.699 1.902 30 1 BDEF C=CC[C@@](C)(N)c1nc2ccc(C(=N)N)cc2[nH]1 587257977 SLRVARKXHSRUQC-CYBMUJFWSA-N 243.314 1.597 30 1 BDEF C/C=C\C#CC#CC#C/C=C/[C@H](CO)OC(C)=O 14771515 WKRNHBCXIBQLQB-ILQNWABGSA-N 242.274 1.053 30 1 BDEF C#CCCOCN1C=CC(=CN=O)C=C1 136852017 NOSZISIVCZYJIT-UHFFFAOYSA-N 204.229 1.977 30 1 BDEF CC[C@H](O)C#CC#C/C=C/C=C/CCCO 14722129 DIGBHCWZAVSTEW-NLWSZQFISA-N 218.296 1.649 30 1 BDEF COc1cccc2sc(C(=O)N=C(N)N)cc12 28525045 GLLTUAXXWAGTBB-UHFFFAOYSA-N 249.295 1.324 30 1 BDEF C=C1CCN2CC[C@@H](OC(=O)C(C)=CC)[C@H]12 2356497952 DUWDHZAOPSTHFG-NEPJUHHUSA-N 221.300 1.899 30 1 BDEF C=C1[C@H]2[C@@H](CO)C[C@H]([C@H]2OC)[C@]1(C)CCC=O 85546596 NXUXKEMXNHRMSP-RKQHYHRCSA-N 238.327 1.801 30 1 BDEF biogenic,in-vitro Nc1ccccc1C(=O)/C=C/C=C(/O)C(=O)O 87520329 AFPIGEHQFVBSJA-ACIWFXKJSA-N 233.223 1.534 30 1 BDEF in-vitro CC(C)[C@@H]1CC[C@@H](CNO)C(=NO)C1 2356451785 RBJNGROIXRZJAW-BDAKNGLRSA-N 200.282 1.868 30 1 BDEF C[C@H]1[C@H]2N/C(=N/C#N)N[C@]1(C)Oc1ccccc12 103175287 YVPPUWUWVRMDGI-RLCGTCKNSA-N 242.282 1.502 30 1 BDEF N#CCNC(=O)c1ccc2cccnc2c1O 40767457 DIQXIUFAVFBGGS-UHFFFAOYSA-N 227.223 1.194 30 1 BDEF CCNC(=O)[C@@]1(CCCc2ccccc2)CO1 40639819 MHJVDHZCFJSGNE-CQSZACIVSA-N 233.311 1.914 30 1 BDEF CN(C)c1nc(C#N)nc(Nc2ccccc2)n1 40380729 PUPBAYVDIULMDF-UHFFFAOYSA-N 240.270 1.553 30 1 BDEF N#Cc1cc(CO/N=C/[C@@H]2CN3CC[C@H]2C3)on1 49175244 VFOHWWHCGBVVNY-UDZYGGFBSA-N 246.270 1.000 30 1 BDEF C/C=C/C#CC#C/C=C/CCC(=O)CCO 238754892 YNQGTNZWBMDNRZ-VHYPUYLQSA-N 216.280 1.857 30 1 BDEF CC(=O)C=C[C@@H]1C(C)(C)C[C@H](O)C[C@]1(C)O 2356284968 YCUYYUAPJJVTBX-LOWVWBTDSA-N 226.316 1.680 30 1 BDEF COC(=O)[C@@H]1CCC(=O)N1c1ccc(C#N)cc1 1911581527 GUXCDKRNOAGJGN-NSHDSACASA-N 244.250 1.227 30 1 BDEF O=C1C=C(c2ccccc2)OC12CCNCC2 26271511 ITJIGQRQNZZFNV-UHFFFAOYSA-N 229.279 1.749 30 1 BDEF O=c1[nH]cc(C#Cc2ccccc2)c2ncncc12 36380736 USWUEDBKFZNZRX-UHFFFAOYSA-N 247.257 1.718 30 1 BDEF C(=N/N=c1cnc2ccccc2[nH]1)\c1ccc[nH]1 1911573163 DURALOKRIGBDPY-LZYBPNLTSA-N 237.266 1.826 30 1 BDEF N#Cc1ccc2nc([C@H](N)C3CC3)[nH]c2c1 587255666 LXVAXPIPAYGVQX-LLVKDONJSA-N 212.256 1.844 30 1 BDEF C[C@@H]1CC2=C(C1=O)[C@]1(C)CC[C@]1(O)[C@H](C)[C@H]2O 2356723083 YEHALDXEWXZEQB-XQGXECJRSA-N 236.311 1.434 30 1 BDEF CCC/C(C)=N\OC[C@@H](O)CNC(C)(C)C 27708784 ZRWSRKSEDNNCSK-HKLRHMNMSA-N 230.352 1.928 30 1 BDEF C=C1[C@@H](C)CN([S@](=O)C(C)(C)C)[C@@H]1CCO 61924359 KDRBAXGVFAUBEW-ZXLZKYRFSA-N 245.388 1.708 30 3 BDEF C=C1C(=O)ON(C)[C@H]1c1ccc(C)cc1 35327956 CWDNPAYYLRPESP-LLVKDONJSA-N 203.241 1.996 30 1 BDEF C=CC[n+]1cccc([C@@H]2CCCN2C)c1 43059622 OMDLNJHITMPHTQ-ZDUSSCGKSA-N 203.309 1.927 30 1 BDEF CC(C)c1c[nH]c2c(C#N)cnn2c1=O 1857550733 RLKYOANLCHXMHZ-UHFFFAOYSA-N 202.217 1.018 30 1 BDEF C=C/C=C\C#CC#CC#C/C=C/COC(C)=O 14771996 LAZFCCLGTKLHOX-KWMHSKHQSA-N 224.259 1.858 30 1 BDEF COc1ccccc1N1C(=O)C[C@H](S)C1=O 1911580521 NXOPDGRCIKHJDT-VIFPVBQESA-N 237.280 1.257 30 1 BDEF CCCCCCCC[C@@H](O)CNCCO 59535966 KITZZERCBTWDSN-GFCCVEGCSA-N 217.353 1.680 30 1 BDEF C[C@@H]1[C@H](O)CC(=O)C(CO)=C2CC(C)(C)C[C@@H]21 2356818178 DRCYOHQQAWDACQ-YGOYTEALSA-N 238.327 1.681 30 1 BDEF N#C[C@H](C(=O)O)[C@@H]1C(=O)Nc2ccc(F)cc21 13494077 OBJNJNCPBZUIBA-IONNQARKSA-N 234.186 1.086 30 1 BDEF CC[C@@H](C)C1=CC(=O)[C@@](O)(CC)C(=O)O1 2356695295 BFMBMAYEIRORGQ-HQJQHLMTSA-N 212.245 1.183 30 1 BDEF C#C[C@@H](C)OCN1C=CN(C)/C1=C/N=O 135881508 XDTYPQHSQPGVQE-SBMLRHLQSA-N 207.233 1.266 30 1 BDEF COc1cccc2c1O[C@](C)(O)C(C(C)=O)=C2 84707676 YNHDBAMPKOORDD-ZDUSSCGKSA-N 234.251 1.769 30 1 BDEF COC(=O)C1=CC(C)(C)C[C@@H](CC(C)=O)C1=O 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1.758 30 1 BDEF CC[C@H](O)[C@@H](C)C=CC=CC(=O)[C@@H](C)C(=O)O 2356554909 BMTLPJXRTRRHHH-AXFHLTTASA-N 240.299 1.796 30 1 BDEF CC(C)NC[C@@H](O)CO/N=C/c1ccccc1 38868639 WNESNTPIJYLZOA-MGMWDDNKSA-N 236.315 1.396 30 1 BDEF OCc1ccc2cc1OCC#C/C=C/C#CCO2 169366659 FKEFKTVTWXHYPP-OWOJBTEDSA-N 240.258 1.513 30 1 BDEF CC1(C)C=C2C(=O)C=C(CCO)[C@](C)(O)[C@@H]2C1 2356395453 PRNLRGRQFCJOFS-RISCZKNCSA-N 236.311 1.601 30 1 BDEF CC(=O)C1=C(O)S/C(=C\N(C)C)C1=O 101281768 ISAPEDFMRMBABF-XQRVVYSFSA-N 213.258 1.064 30 1 BDEF C#CCN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN 29042747 BIHDNMFWZMAKEI-WCQYABFASA-N 248.351 1.056 30 1 BDEF CC1=C2CC[C@]2(C)[C@H]2C(=C(C)[C@@](C)(O)[C@H]2O)C1=O 38919265 BWGADGZRBDOONA-CYUUQNCZSA-N 248.322 1.744 30 1 BDEF biogenic,in-vitro C[C@H](O)CCNC1=CC(=O)c2ccccc2C1=O 1911575137 XGTDERZHIJNULN-VIFPVBQESA-N 245.278 1.310 30 1 BDEF C[C@@H]1[C@@H](c2ccccc2)OCCN1/C=N\C#N 169293708 FZAZNFWGPQAQCA-UQZAJDFTSA-N 229.283 1.958 30 1 BDEF CC=CC(=O)C1=C(C=CC)C(=O)[C@H](C)[C@@]1(C)O 2356323812 DWFPYAPCVLPCFN-LKFCYVNXSA-N 234.295 1.974 30 1 BDEF N#CCc1nnc(Cc2nc3ccccc3[nH]2)o1 1772609425 LUJWTVHNJBXBQP-UHFFFAOYSA-N 239.238 1.603 30 1 BDEF C=CC#CC#CC#CC#C/C=C/COC(C)=O 14771443 AJZOQSMJILGSCH-OUKQBFOZSA-N 222.243 1.305 30 1 BDEF O=C1ON=S=C1c1cc(F)cc(F)c1 1857769513 RWKSQXGVCRBWRH-UHFFFAOYSA-N 215.180 1.223 30 1 BDEF CC(=O)N1CCCCC[C@@H]1C#CCN1CCCC1 26938827 WULCBOSTMCYKCZ-OAHLLOKOSA-N 248.370 1.877 30 1 BDEF C=C(C)[C@H]1CN2C=CC(C)(C)N(C)[C@H]2N1OC 2356813237 CENLZGNERAGQGW-VXGBXAGGSA-N 237.347 1.631 30 1 BDEF CC#CC#C/C=C1/C=C[C@]2(CC[C@@H](O)CO2)O1 238738485 URDBRBUDKGUBAQ-PPCLIVFPSA-N 230.263 1.351 30 1 BDEF CCNC(=O)CCc1nc2cccc(C#N)c2[nH]1 587231318 VKRYNLYLOIBLBN-UHFFFAOYSA-N 242.282 1.503 30 1 BDEF C=C1C(=O)O[C@@H]2C(=O)[C@@H](C)[C@H]3C=CC(=O)[C@H]3C[C@H]12 238776718 UJAHACQOJAAPOU-IUIHLUIVSA-N 246.262 1.064 30 1 BDEF C=CC[C@@](C)(N)c1nc2ncc[nH]c-2n1 587257761 LFVKVOQAZBNAFV-SNVBAGLBSA-N 203.249 1.055 30 1 BDEF CCNc1ccc(/N=C2/NC[C@@H](C)N2)cc1 169327382 DYLYMHZKAIELGD-SECBINFHSA-N 218.304 1.687 30 1 BDEF C[C@@H](Cc1ccccc1)/N=C/C1=C(O)CNC1=O 103540786 JHJXJYKUZKXVIF-CYANDVJASA-N 244.294 1.630 30 1 BDEF CC1(/N=C(\NC#N)Nc2cccnc2)CCC1 26575979 VQLLQAHFCUODFW-UHFFFAOYSA-N 229.287 1.863 30 1 BDEF COC1=CC(=O)C=C(CC=C(C)C)C1=O 95913562 ORKVLBYJACXCNF-UHFFFAOYSA-N 206.241 1.951 30 1 BDEF biogenic,in-vitro C=CCNC(=O)c1cccnc1NCC=C 299839178 QNKRCGAFGBDNLN-UHFFFAOYSA-N 217.272 1.595 30 1 BDEF C=CCN1[C@H](C#N)[C@@H](c2ccccc2)[C@H]1CO 203473554 KOJXNOJWXKNUHC-MGPQQGTHSA-N 228.295 1.525 30 3 BDEF Cc1cc(C#N)c(O)c2c1C[C@@H](C)OC2=O 1857534731 KJOMXGNEWQUQGO-SSDOTTSWSA-N 217.224 1.674 30 1 BDEF COc1ccc(C=C2C(=O)C=CC2=O)cc1OC 1762774 OMRCJXHZWCZVPM-UHFFFAOYSA-N 244.246 1.795 30 1 BDEF CC(=O)C=C[C@@H]1[C@@H]2CCC(=O)[C@@H]3OC(=O)[C@@]1(C)[C@@H]23 2356332041 ZRZROQUVFFSYRO-BMOFAUNVSA-N 248.278 1.288 30 1 BDEF CCN1C(=O)C(C(C)=O)=C(C)[C@@]1(C)OC 27307204 PWDUEMBYGDQQFM-LLVKDONJSA-N 211.261 1.117 30 1 BDEF C/C(=N\NC(N)=S)c1sc(C)nc1C 1772571210 GGVYSSZXKXPBHS-VZUCSPMQSA-N 228.346 1.317 30 1 BDEF N#C[C@@H]1C[C@H]2C(=O)C=C[C@@H]1N2Cc1ccccc1 15079641 GAVDNAIQJKWSSI-IHRRRGAJSA-N 238.290 1.908 30 1 BDEF O/N=C/c1nc(Cc2ccccc2)no1 26271500 JWKSAWPOFNEFCT-YRNVUSSQSA-N 203.201 1.469 30 1 BDEF CC#CC#CC#CC=C[C@H]1CCCO[C@H]1O 2356518671 XOJKDYOGFBDIHI-UONOGXRCSA-N 214.264 1.318 30 1 BDEF CN=c1scc(C)n1NC=C1C=CC(=O)C=C1 263592325 IGZCXOJZDLDNNF-UHFFFAOYSA-N 247.323 1.511 30 3 BDEF CNC(=O)[C@H]1C[C@@H]1c1nc2cccc(C#N)c2[nH]1 587233812 AUOYLPZKUNSOFA-IUCAKERBSA-N 240.266 1.284 30 1 BDEF N#Cc1cc(-c2ccncc2)c(CN=N)[nH]c1=O 169717101 DWWUZDXINVTUCW-UHFFFAOYSA-N 239.238 1.840 30 1 BDEF Cc1c(/C=N/c2ccccc2)no[n+]1[O-] 6520619 QYUQBAFNYSKIJX-YRNVUSSQSA-N 203.201 1.367 30 1 BDEF CN1C=C2C(=O)C=Cc3[nH]cc(c32)CC1 1911574615 JFLUMDZYGRROKC-UHFFFAOYSA-N 200.241 1.439 30 1 BDEF C[C@@H](C(=O)CCC(=O)O)[C@H](O)CCCCC=O 95618249 AZUZXOSWBOBCJY-NXEZZACHSA-N 244.287 1.177 30 1 BDEF endogenous,in-man C=CCc1cccc2nc(COCCN)[nH]c12 587246042 JMNUZAVIJGCEGU-UHFFFAOYSA-N 231.299 1.767 30 1 BDEF C=C(C)[C@H]1Oc2ccc(C(=O)OC)cc2[C@H]1O 12153573 ZQTUKLOPEQEDKS-VXGBXAGGSA-N 234.251 1.844 30 1 BDEF endogenous,in-man O=C(NO)[C@H]1CSC(c2ccc(F)cc2)=N1 13474963 JJUGKEGJTMMWBZ-MRVPVSSYSA-N 240.259 1.193 30 1 BDEF C=C(C)[C@H]1Cc2c(cc(O)c3c2COC3=O)O1 14659921 SNIFRXDDBTXTHE-SNVBAGLBSA-N 232.235 1.942 30 1 BDEF CC[C@H](C)Oc1ccc(CC(=O)NO)cc1 169303330 TWTMAFTUABPIAE-VIFPVBQESA-N 223.272 1.912 30 1 BDEF N=C(N)CCCSC[C@@H](CS)C(=O)O 169717893 NEFADNFNASLUBS-ZCFIWIBFSA-N 236.362 1.066 30 1 BDEF C=C1[C@@H](O)C2=C[C@]3(C)CO[C@@]2(C3)[C@](C)(O)C12CC2 104376546 WLMXEYUIRPFYIT-QVHKTLOISA-N 248.322 1.554 30 1 BDEF in-man Oc1[nH]ncc1/C=N/Cc1cccnc1 101956300 NJKLBIAGAXNQFP-WUXMJOGZSA-N 202.217 1.129 30 1 BDEF N#Cc1cn(O)c2ccc(Cl)cc2[n+]1=O 377825241 NNMLQGMSUVJRIC-UHFFFAOYSA-N 222.611 1.318 30 1 BDEF Cn1cncc1/C=C/C(=O)/C=C/c1cncn1C 473118019 KAFUWUXRSCRRGH-GGWOSOGESA-N 242.282 1.449 30 1 BDEF COc1ccc(-n2c(O)cc(C#N)c2N)cc1 957984462 JSPUGIPPCMUGHL-UHFFFAOYSA-N 229.239 1.645 30 1 BDEF C(#Cc1ccsc1)CO/N=C1\CN2CC[C@@H]1C2 13780121 HDDBXIZSHYNAEQ-VEOJIXDASA-N 246.335 1.808 30 1 BDEF CC(=O)C1=C[C@@H]2[C@H](CC[C@]2(C)O)[C@](C)(O)CC1 2356410022 ZDCYOFAIOZRPAU-DGAVXFQQSA-N 238.327 1.824 30 1 BDEF COC12C[C@H]3C[C@@H](CC(CC(=O)NO)(C3)C1)C2 101666254 RVQDNISLCBAWRT-WPMGSTCASA-N 239.315 1.867 30 1 BDEF CCO/C=N/Nc1cncc(Cl)n1 82053159 PSKPFKASXITHEE-BJMVGYQFSA-N 200.629 1.522 30 1 BDEF N=C(N)c1ccc2cccc(C(=O)NO)c2c1 43070769 HATZQYOPSMRZJJ-UHFFFAOYSA-N 229.239 1.243 30 1 BDEF C#C[C@@H]1CCCc2nc3nc(O)nc(O)c3cc21 587561205 FLGWNDWMNYVBDA-SSDOTTSWSA-N 241.250 1.489 30 1 BDEF Cc1nc(C#Cc2cccc(C(N)=O)c2)cs1 13680893 WCIRCOOMYHNZHE-UHFFFAOYSA-N 242.303 1.950 30 1 BDEF in-vivo CC#CC#CC#CC=C[C@@H]1OCCC[C@H]1O 2356726795 WFJPISZWZQHNLX-KGLIPLIRSA-N 214.264 1.113 30 1 BDEF O=C1C=C/C(=C2/NOc3ccccc32)C(O)=C1 135788357 MGAJAIDFQVSRTQ-LCYFTJDESA-N 227.219 1.876 30 1 BDEF in-vivo O=C(CCN1CCCc2ccccc21)NO 1857746326 YMIYNELKKBOMBU-UHFFFAOYSA-N 220.272 1.335 30 1 BDEF C[C@H](CS)C(=O)Nc1cncc(C(=O)O)c1 59602763 MSUVKAOOLNZVKQ-ZCFIWIBFSA-N 240.284 1.284 30 1 BDEF C[C@@H](O)Cc1nc2ccc(C#N)cc2[nH]1 586888945 DNWOFTUTTZABKE-SSDOTTSWSA-N 201.229 1.358 30 1 BDEF CC#CC#CC(=O)[C@@H]1C=C[C@@]2(CCCCO2)O1 157899529 ARFTXMBCEBCSGK-UONOGXRCSA-N 230.263 1.434 30 1 BDEF C[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@H]2C(=O)C=C[C@H]12 2356444371 SYDJHDXQRFDVPK-DMMVZYGJSA-N 234.295 1.965 30 1 BDEF CC1(C)N(O)c2ccc(/C=N/O)cc2[N+]1=O 377795844 GFPYSXCQNWYGNH-IZZDOVSWSA-O 222.224 1.850 30 1 BDEF N#Cc1cc(-c2nc3cncnc3[nH]2)ccc1N 587250436 WDYRFBKSEOGZSX-UHFFFAOYSA-N 236.238 1.474 30 1 BDEF C[C@@H]1C(=O)C=CC2=CC(=O)C(O)=C[C@@]21C 169407141 VLCRZPUGQUYCEU-JMCQJSRRSA-N 204.225 1.719 30 1 BDEF C#C[C@H](CCC)OC[n+]1ccn(C)c1CN=O 169713018 FFQBQGXGWXEJMI-LLVKDONJSA-N 236.295 1.355 30 1 BDEF O=C1CCCN1CC#CCN1CCCCC1 1547711 BPXJOVJSPDSBSN-UHFFFAOYSA-N 220.316 1.098 30 1 BDEF COC(=O)/N=C1/NC[C@@H](c2cccc(C)c2)N1 27713241 OLLVZDTWVNJNSN-JTQLQIEISA-N 233.271 1.351 30 1 BDEF CC=CC1=CC2=CC(=O)[C@H](C)[C@H](O)[C@H]2CO1 2356505368 CHORXUQBNMRTBR-QWRKXWFKSA-N 220.268 1.599 30 1 BDEF C=CCO[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@H]12 2356534858 KJTQBLYBOGNIRH-ICCXJUOJSA-N 222.284 1.906 30 1 BDEF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@H]1[C@]23C=CC(=O)[C@]13C 2356488385 KKEMJECGJYQXLI-UEZDLURRSA-N 232.279 1.719 30 1 BDEF CCn1nc(C)cc1/N=C(/NC#N)NC(C)(C)C 33855175 QGEZBHPWDFBQGX-UHFFFAOYSA-N 248.334 1.658 30 1 BDEF C=C[C@H](O)[C@@H]1OCC(/C=C/CCC)=C1C(=O)O 72110289 AXKRXBDIECXYJX-RIVSHMCHSA-N 238.283 1.670 30 1 BDEF CCOC(=O)C(=O)/C=C\C=C(\O)OCC 253951943 WKFMLYXUJCVEGR-LZWBOMALSA-N 214.217 1.111 30 1 BDEF CC=CC1=CC(=O)[C@]23C[C@H]2C(C)(C)O[C@]3(O)C1=O 2356617066 PIKQVDHHJWKTME-QCZZGDTMSA-N 248.278 1.144 30 1 BDEF CC(=O)Cc1cc2c(c(O)c1C)C(=O)C=CC2=O 2356719797 ILPDIVZLJBXGKP-UHFFFAOYSA-N 244.246 1.767 30 1 BDEF C/C=C/C1=CC(=O)[C@]23C[C@H]2C(C)(C)O[C@]3(O)C1=O 33985426 PIKQVDHHJWKTME-RLFNYLBTSA-N 248.278 1.144 30 1 BDEF C=CCNC(=O)[C@@H]1C(=C)C(=O)O[C@H]1CCCC 28342634 CAGVBKGFRKUAPT-WDEREUQCSA-N 237.299 1.577 30 1 BDEF COC1=C/C(=C/NNc2ccccn2)C=CC1=O 13119180 ATUVHDXGLHFQCR-MDZDMXLPSA-N 243.266 1.551 30 3 BDEF COC(=O)[C@H]1C(O)=C(C(C)=N)C(=O)CC1(C)C 101766150 MGHBWMZXYCQBEZ-SECBINFHSA-N 239.271 1.626 30 1 BDEF C=C1CCN2CC[C@H](OC(=O)C(C)=CC)[C@H]12 2356497954 DUWDHZAOPSTHFG-RYUDHWBXSA-N 221.300 1.899 30 1 BDEF CN1C(=O)C[N+](C)(C)c2ccc([N+](=O)[O-])cc21 28340220 SFPVKOVIRQBHMW-UHFFFAOYSA-N 236.251 1.138 30 1 BDEF C[C@H]1CCCC/C1=N/N=C1\NC(=O)CS1 299820731 IIKLFYJERDSTJF-GIRFKFFRSA-N 225.317 1.772 30 1 BDEF C=C(CN(C)C)c1nc2ccnc(O)c2[nH]1 587190210 IRIMFSLBHKTQTD-UHFFFAOYSA-N 218.260 1.238 30 1 BDEF C=CCNc1c2c(nc3ncnn13)C[C@H](C)CC2 5000217 MZKVNHNPGJCHNM-SECBINFHSA-N 243.314 1.847 30 3 BDEF CCOC(=O)N(C)CC#CCn1cncc1C 13823339 KSVKCVNJJFGDSY-UHFFFAOYSA-N 235.287 1.283 30 1 BDEF CN/C(C)=C1/C(=O)Oc2ccccc2C1=O 103993065 IBLBKLRKJKLSGP-JXMROGBWSA-N 217.224 1.282 30 3 BDEF O=C(O)C1=CC(=O)[C@@]2(CCc3ccccc32)O1 35323922 UKDWWUTZAMIMJD-ZDUSSCGKSA-N 230.219 1.396 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C=CCO[C@H]1Cc2cc3c(O)nc(O)nc3nc21 587561065 KUDZHKZQNBDMBP-QMMMGPOBSA-N 245.238 1.236 30 1 BDEF N#C[C@H](C(N)=O)C1=Nc2ccccc2CC1 169687757 CSLYYANFKQQLRM-VIFPVBQESA-N 213.240 1.330 30 1 BDEF CC/C=C\COC[n+]1ccn(C)c1/C=N/O 27559042 SHSDJRPWCQAIRP-PLNGDYQASA-O 224.284 1.061 30 1 BDEF COc1cccc(/N=C/c2c[nH]nc2O)c1 101869244 UCDDICLHFYMDKK-WUXMJOGZSA-N 217.228 1.875 30 1 BDEF C=C1C[C@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]12 2356426162 XVIOYKZTOANCOQ-XTXQDWKCSA-N 236.311 1.901 30 1 BDEF CC[C@H](CO)NC(C)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356636328 DTEXUFBRQZUASL-NRUUGDAUSA-N 237.343 1.866 30 1 BDEF C=C[C@H](O)C1=CC(=O)c2ccccc2C1=O 95586366 SRGGEVUHYKFNIF-NSHDSACASA-N 214.220 1.539 30 1 BDEF CC[S@](=O)C1=CC(=O)c2ccccc2C1=O 95589220 AGBFHKNHQNSNAF-MRXNPFEDSA-N 234.276 1.718 30 1 BDEF C=C(CN(C)C)c1nc2cncc(C)c2[nH]1 587190678 MTJMXCWGGREQMQ-UHFFFAOYSA-N 216.288 1.841 30 1 BDEF O=C1C=C[C@@H](CC2=CCCCC2)O[C@@H]1CO 27763110 DVMJRHKRDLYYLM-WCQYABFASA-N 222.284 1.762 30 1 BDEF CC#CC#CC#CC=CCC[C@@H](O)CCO 2356621203 RSXVIHBKQWNVAY-CQSZACIVSA-N 216.280 1.096 30 1 BDEF C=C1C[C@@](CO)(c2ccccc2)OC1=O 1911580202 ROKGWIVLJRTTGU-GFCCVEGCSA-N 204.225 1.377 30 1 BDEF COc1cc(/C=C/CO)ccc1[S+](=O)(O)O 238749641 UAGAIYDPESCQQM-NSCUHMNNSA-O 245.276 1.505 30 1 BDEF C=CCCc1ccc2c(O)nc(O)nc2n1 587561173 MEUMRAUDDMQPBE-UHFFFAOYSA-N 217.228 1.555 30 1 BDEF N#Cc1c(O)c2n(c1N)[C@@H]1CCCC[C@H]1C2 957999568 VKYOLZYBFKMOLL-IONNQARKSA-N 217.272 1.935 30 1 BDEF C[C@H]1[C@@H](c2ccccc2)OCCN1/C=N\C#N 169293709 FZAZNFWGPQAQCA-DJUIBRTDSA-N 229.283 1.958 30 1 BDEF CSCCCC[C@H](C(=O)O)[N+](=O)[O-] 64624898 XPYLLRVYSBUBDT-ZCFIWIBFSA-N 207.251 1.250 30 1 BDEF in-vitro CC(C)(C)NC[C@H](O)COc1cc(C#N)ccn1 39247426 FYXRYTHQOCGXBY-NSHDSACASA-N 249.314 1.081 30 1 BDEF O=[N+]([O-])c1ccc2c(c1)C#CCCNCC#C2 40846383 NVKWQLGPOVYWFY-UHFFFAOYSA-N 226.235 1.291 30 1 BDEF C/C=C\C#CC#C[C@@H](O)CC(=O)CCC 238787746 URHUMUNECHRMKM-HSBHDXMMSA-N 204.269 1.690 30 1 BDEF C=CC[C@@](C)(N)c1nc2cc(=N)[nH]cc2[nH]1 587257548 FQHNDKKFOJPDAD-LLVKDONJSA-N 217.276 1.120 30 1 BDEF C=C(C)[C@H](O)Cc1cc2ccc(=O)oc2cc1O 14719839 JEWBSPSVQWSESZ-LLVKDONJSA-N 246.262 1.978 30 1 BDEF biogenic,in-vitro CN(C)C/C=N/c1cc(O)c2cn(C)cc2c1O 169719078 BAWIBOGTYNGUCE-LNKIKWGQSA-N 247.298 1.853 30 1 BDEF C[S@+](O)c1ccc(OCC(=O)O)cc1 3683354 ZFQHPCMMGNENNR-CQSZACIVSA-O 215.250 1.230 30 1 BDEF C[C@@H](CS)C(=O)Nc1cncc(C(=O)O)c1 59602762 MSUVKAOOLNZVKQ-LURJTMIESA-N 240.284 1.284 30 1 BDEF CCC/C(C)=N\OC[C@H](O)CNC(C)C 27718909 TUCSOLHOIZCXMT-COVOJHCQSA-N 216.325 1.538 30 1 BDEF O=C(/C=C/c1ccc(C(F)(F)F)cn1)NO 299860764 HBAZUYXUTNQHKD-ONEGZZNKSA-N 232.161 1.619 30 1 BDEF C=C(C)[C@@H]1Oc2ccc(C=O)cc2[C@H]1O 13461674 UMQLEWQTCIYWDC-NEPJUHHUSA-N 204.225 1.870 30 1 BDEF C=CC[C@@H]1[C@@H]2C[C@H](CN1C)c1cccc(=O)n1C2 165822993 VUJISNFQYSHCGH-JHJVBQTASA-N 244.338 1.842 30 1 BDEF CCN(CC)CC#CCN1C(=O)CC[C@H]1C 27761909 JAQGGIPGDYWRJW-GFCCVEGCSA-N 222.332 1.343 30 1 BDEF CC1=C(CO)[C@]2(C)CCC(=O)[C@@H](C)[C@H]2CC1=O 2356500801 CAXDJVDNOSKZLQ-LLHLLMPMSA-N 236.311 1.890 30 1 BDEF C=C1C(=O)[C@H]2O[C@]23C[C@H]2CC(C)(C)[C@H](O)[C@H]2[C@]13C 38436893 FBSAMOXBBLSEEW-ZYHYCFKLSA-N 248.322 1.696 30 1 BDEF OC/C=C/C#CC#C/C=C/[C@@H]1CCCCO1 238732297 VIAZYMHCBWMNFA-OINOAEQNSA-N 216.280 1.667 30 1 BDEF O=C(CCCCCc1cccc2cncn12)NO 29414648 IFSMZEFGMNIUMC-UHFFFAOYSA-N 247.298 1.943 30 1 BDEF C/N=C(\N)N1Cc2cccc3c2[C@H](CCC3)C1 27846731 MVCUKAKBWXFGNC-GFCCVEGCSA-N 229.327 1.867 30 1 BDEF C#C[C@H](O)C=CCCC1=C[C@H](C)OC1=O 2356495861 HXDXTMOGRXPNNT-ONGXEEELSA-N 206.241 1.189 30 1 BDEF COC(=O)[C@@H]1C[C@H](C#N)[C@H](c2cccc(F)c2)N1 40379331 CRWLAFWGXCWMFZ-USWWRNFRSA-N 248.257 1.541 30 1 BDEF N#CCCOc1ccc([C@@H](O)[C@H](O)CC#N)cc1 140248319 JYKAXUOTCMVBDT-CHWSQXEVSA-N 246.266 1.287 30 1 BDEF O=C1C=C/C(=C\NN=Cc2ccco2)C(O)=C1 263591105 ATONVODOBIYSHL-IENHFGGWSA-N 230.223 1.668 30 3 BDEF COc1cc(/C=C/C(=O)CC(=O)O)ccc1O 96086474 CXMRDTYDEINMSY-DUXPYHPUSA-N 236.223 1.458 30 1 BDEF in-vitro CN(C)C1=CC(=O)C(=O)c2ccccc21 169611184 ALDVFHJWLPLJHT-UHFFFAOYSA-N 201.225 1.355 30 1 BDEF O=C(O)CC[C@H](CCCCS)C(=O)O 13519050 QFKHEJQVTSTWPJ-ZETCQYMHSA-N 220.290 1.652 30 1 BDEF in-vivo CC1(C)C=CC(=O)[C@H]2[C@H]3C(=CC[C@H]21)CO[C@@H]3O 100824250 RBUVATMDYDGAJH-XEZLXBQYSA-N 234.295 1.679 30 1 BDEF endogenous,in-man CC=CC=CC=CC(=O)[C@@]1(O)C(=O)OC[C@@H]1C 2356445894 RWASPUYSBCKZER-GXFFZTMASA-N 236.267 1.168 30 1 BDEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=C[C@@H](O)C(=C)[C@H]21 34302796 NKWCMOOTGDQTSO-PFFFPCNUSA-N 246.306 1.987 30 1 BDEF CC1=C(ON)C(=O)c2ccccc2C1=O 238761403 MKYDDMYHUKGOLT-UHFFFAOYSA-N 203.197 1.230 30 1 BDEF C=C(CO)C1=C[C@]2(C)C(=CC1=O)CC[C@H](O)[C@H]2C 2356387037 FGPPAGZHXQKUFY-DGFSRKRXSA-N 248.322 1.768 30 1 BDEF C=CCn1nnn(-c2ccccc2Cl)c1=O 28647557 UXBGSKRDUKTVEU-UHFFFAOYSA-N 236.662 1.268 30 1 BDEF C=C1[C@@H](O)C[C@@H]2C(=C)C(=O)O[C@H]2[C@H]2C(=C)CC[C@H]12 257636625 XYWIETPXXWYOFO-PEBLQZBPSA-N 246.306 1.987 30 1 BDEF endogenous,in-man COC1=C(C)C(=O)c2ccc(O)c(O)c2C1=O 14815162 OIOGANSTEUPDQT-UHFFFAOYSA-N 234.207 1.397 30 1 BDEF CC(=O)[C@]12C[C@H]3CC[C@@H](O)[C@H](C)[C@]3(C)[C@H]1O2 100772089 IDTQMVOQRHWPMV-PBPVVLKASA-N 224.300 1.530 30 1 BDEF endogenous,in-man C[C@@H](/N=C/c1cc(F)ccc1O)C(=O)O 103197316 BBAKYUOOYMMTAF-HDDZKMFUSA-N 211.192 1.423 30 1 BDEF C#CCNc1[nH]c2ccc(O)cc2c1C#N 1857576572 AYNCPVRIVKIARH-UHFFFAOYSA-N 211.224 1.790 30 1 BDEF C/N=C(\N(C)C)C(Cl)(Cl)Cl 169323745 DBLXYMCQTQVEHL-WTKPLQERSA-N 203.500 1.947 30 1 BDEF CC1=C(N2CC2)C(=O)c2[nH]c(C)c(C)c2C1=O 27105289 QXOJFSBWEFDWNI-UHFFFAOYSA-N 230.267 1.600 30 1 BDEF CC1=C(c2ccncc2)C[C@@H](C#N)C(=O)N1 29571044 ZWDNUYSWIKDHMI-JTQLQIEISA-N 213.240 1.472 30 1 BDEF CCCCC[C@]1(OC)C[C@H]2O[C@@H]2C(=O)O1 2356719052 NINCXQRSQVSCLG-WCABBAIRSA-N 214.261 1.624 30 1 BDEF O=C(NO)c1cc2ccc([N+](=O)[O-])cc2s1 36373671 ZROYOWQEZWTINE-UHFFFAOYSA-N 238.224 1.929 30 1 BDEF N#Cc1ccc2c([C@H]3CC(=O)NC3=O)c[nH]c2c1 1772650310 YNIWEPZVRHRUTM-SECBINFHSA-N 239.234 1.170 30 1 BDEF C#CC#C[C@@H](O)/C=C\[C@H](O)CCCCCC 14722461 AGXXOOILRXZQTH-QDLRVKAISA-N 220.312 1.871 30 1 BDEF endogenous,in-man CCC(=O)NC1=CC(=O)C(=O)c2ccccc21 103193253 KUILINSBTLODKI-UHFFFAOYSA-N 229.235 1.319 30 1 BDEF C/C(C[C@](O)(/C=N/O)c1ccccc1)=N/O 102984563 YPDDLKPWPQSEFM-ZFFFFLPNSA-N 222.244 1.574 30 1 BDEF C=C[C@@](C)(O)CC=C(C)[C@@H]1CCC(=O)O1 2356617989 ZUFSTEWSEZJDOI-CMPLNLGQSA-N 210.273 1.965 30 1 BDEF C[C@H]1CC(=O)C2=C1Oc1cc(O)cc(O)c1C2 2356836403 LALQREGILMIJSW-LURJTMIESA-N 232.235 1.896 30 1 BDEF O=C1/C(=N\O)C=C2OCCc3cccc1c32 72108689 YFBLUIMELIVWCB-LCYFTJDESA-N 215.208 1.627 30 1 BDEF C#C[C@@H](C)OCN1C=CN(C)/C1=C\N=O 136890601 XDTYPQHSQPGVQE-YIXGCBLDSA-N 207.233 1.266 30 1 BDEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1C[C@@H](O)C(=C)[C@H]12 82047244 XFVLNEYIZGZDHP-MRTXSQPYSA-N 246.306 1.987 30 1 BDEF O/N=C/c1cc[n+](Cc2ccccc2)cc1 565319 IKOSIHNIYGTSRI-UHFFFAOYSA-O 213.260 1.831 30 1 BDEF C#CC[C@@]12CC(=O)C[C@@H]1CCC1(C2)OCCO1 5500470 MBKKOXZOKRQUJD-AAEUAGOBSA-N 234.295 1.902 30 1 BDEF CCCC(=O)NC1=CC(=O)C(=O)c2ccccc21 103193255 KCISYEJQCXLQGF-UHFFFAOYSA-N 243.262 1.709 30 1 BDEF CC(=O)C1=C[C@]2(C)[C@H](C)CCC[C@H]2[C@H](O)C1=O 2356517930 YWCGAOZHXSFYFT-SCLYENHESA-N 236.311 1.888 30 1 BDEF COc1cccc(N2C(=O)C[C@@H](S)C2=O)c1 1911571275 CWPCXCMPMHONOI-SECBINFHSA-N 237.280 1.257 30 1 BDEF C/C(=N\NC(N)=S)c1cccc(C)c1C 1857747294 XLWCEXHYYWUBMR-UKTHLTGXSA-N 221.329 1.861 30 1 BDEF c1cc(N2CCOCC2)ccc1/N=C1/NCCO1 40916513 QCBCKIUWWQZEPQ-UHFFFAOYSA-N 247.298 1.131 30 1 BDEF CC(=O)C1=C[C@@]2(C)[C@H](C)[C@H](O)CC[C@@H]2CC1=O 14493240 ZKOZDFWTXYIUDZ-FUPATZSFSA-N 236.311 1.888 30 1 BDEF endogenous,in-man O=C(CCc1cc2ccccc2oc1=O)NO 28978944 HJRCGMHZQDXQAO-UHFFFAOYSA-N 233.223 1.231 30 1 BDEF in-vivo CC#CC#CC=C1O[C@]2(CCCCO2)[C@@H]2O[C@@H]12 2356420595 HXGWJMJKRSKLGG-BFHYXJOUSA-N 230.263 1.591 30 1 BDEF C[C@]1(O)CC[C@H](O)[C@]2(C)C=CC(=O)C[C@H]12 2356735296 MUCHMZHLNORELV-YFKTTZPYSA-N 210.273 1.044 30 1 BDEF C=C1C[C@@]2(OC1=O)C(=O)Nc1ccccc12 653901870 VOQFEZBFAQEJMR-LBPRGKRZSA-N 215.208 1.337 30 1 BDEF C[C@H](N/N=C(\S)N(C)C)c1ccccn1 27305515 CPZSYYFBSZJHBW-QMMMGPOBSA-N 224.333 1.495 30 1 BDEF CCC(C)(C)[C@H](N)C(=O)N1[C@H]2C[C@@H]2C[C@@H]1C#N 101373750 APAZYVZBHAXPLE-ZRUFSTJUSA-N 235.331 1.263 30 1 BDEF Cc1coc(C)c1/C(O)=C/C(=O)C(=O)O 101032581 QXZIILFQCAFRJQ-CLTKARDFSA-N 210.185 1.449 30 1 BDEF CC(=O)c1ccc2c(c1)C[C@@H]([C@@]1(C)CO1)O2 34612891 GZARMOBQFMOKEQ-QWHCGFSZSA-N 218.252 1.982 30 1 BDEF C=C1C[C@@]2(OC1=O)C(=O)Nc1c(C)ccc(C)c12 653901801 QPPWAPOKPJLRLH-AWEZNQCLSA-N 243.262 1.954 30 1 BDEF N#Cc1cccc2nc([C@H]3CC[C@@H]3N)[nH]c12 587246317 GJCPZNFJCWFZIF-IUCAKERBSA-N 212.256 1.639 30 1 BDEF CC(C)=C1NC(=O)C(=C2C=CC[C@H](C)O2)C1=O 1857749319 SICSPZGTMAHWBZ-QMMMGPOBSA-N 233.267 1.598 30 1 BDEF C=C[C@@](C)(O)C/C=C(\C)[C@@H]1CCC(=O)O1 238780146 ZUFSTEWSEZJDOI-XIIPPOOFSA-N 210.273 1.965 30 1 BDEF COc1ccccc1/C=N/O[C@@H]1CCN(C)C1 95591798 APPONWYHBMTEPB-ZMTLZGASSA-N 234.299 1.750 30 1 BDEF CC1=C2CC[C@]2(C)[C@]2(O)C(=CC(C)(C)[C@H]2O)C1=O 1857643803 QUANYNAZEOWVLR-SNPRPXQTSA-N 248.322 1.744 30 1 BDEF CCOc1nc(NC(=O)C(C)C)cc(N)c1C#N 14960023 ZVTJLFMPNKAXHW-UHFFFAOYSA-N 248.286 1.529 30 1 BDEF COC(=O)[C@@H]1C[C@H]2C=CC=CC(=O)[C@@]2(C)C1 17214547 VJABCSRKLJZUIR-BREBYQMCSA-N 220.268 1.887 30 1 BDEF N#Cc1ccc2nc(N)n(-c3nccs3)c2c1 63540228 DVWFMBFZDOBWAD-UHFFFAOYSA-N 241.279 1.936 30 1 BDEF CC#Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1 587953678 QASJJIZAYYVYBR-UHFFFAOYSA-N 234.280 1.338 30 1 BDEF Cc1ccc(C[C@@H](C#N)[C@@H](N)N=O)cc1 957756612 DAAJRJVSHGZUCC-QWRGUYRKSA-N 203.245 1.729 30 1 BDEF C=C[C@H](C)[C@@H](O)[C@H]1CC[C@H]2CC(=O)C(=C)[C@]21O 1772656292 RBEMCDMQEKKOKR-CQICAZFISA-N 236.311 1.456 30 1 BDEF CC(=O)C=CC=C1C(C)(C)C[C@@H](O)C[C@@]1(C)O 2356371791 QJSJDEFQLIJNJI-BXUZGUMPSA-N 238.327 1.990 30 1 BDEF O/N=C/c1cc[n+](COCc2ccccc2)cc1 103181827 ZQLBTUXYWGYITM-UHFFFAOYSA-O 243.286 1.957 30 1 BDEF N#CC(/C(O)=N/c1cccc(F)c1)=[N+](/[O-])O 66101819 OWCXWUQVGBEXHG-UHFFFAOYSA-N 223.163 1.278 30 1 BDEF C#C[C@H](O)COc1ccc(COC(C)=O)cc1 48998913 HPYUVJOUOVWPNC-LBPRGKRZSA-N 234.251 1.123 30 1 BDEF C=C1C[C@](CO)(c2ccccc2)OC1=O 1911580203 ROKGWIVLJRTTGU-LBPRGKRZSA-N 204.225 1.377 30 1 BDEF CC(C)[C@H](N)c1nc2cc(C#N)c(C#N)cc2[nH]1 587258656 IAGXWIGVOKPTEW-LBPRGKRZSA-N 239.282 1.962 30 1 BDEF Cc1ccc(C2=N[C@@H](C(=O)NO)CCO2)cc1 13474952 WDFSOPYMDORCOB-SNVBAGLBSA-N 234.255 1.036 30 1 BDEF O=C(NO)c1cnc(NCc2ccccc2)nc1 166666031 YSPGBJRPVIZZKX-UHFFFAOYSA-N 244.254 1.208 30 1 BDEF C/C(=N/c1[nH]c(=O)cc2c1C(=O)CC2)N(C)C 1650540 MISBUZBRFGRTMZ-QPEQYQDCSA-N 233.271 1.115 30 1 BDEF C=C[C@@](C)(O)CC=C(C)[C@H]1CCC(=O)O1 2356617992 ZUFSTEWSEZJDOI-ZYHUDNBSSA-N 210.273 1.965 30 1 BDEF O=[N+]([O-])c1cccc2c(C#CCO)cc(O)nc12 299859562 FXLWVAVWARRXRF-UHFFFAOYSA-N 244.206 1.192 30 1 BDEF CSC(=O)C#CC(C)(C)[N+](C)(C)C 1551316 WYZYRJSPHKRESC-UHFFFAOYSA-N 200.327 1.364 30 1 BDEF CC(=O)/C=C/[C@H]1[C@@]2(C)CO[C@@]1(C)CC(=O)C2 100776081 LYMNQFZEIGCRGT-VTYAVTIVSA-N 222.284 1.906 30 1 BDEF endogenous,in-man CC(C)(C)C/N=C(\NC#N)Nc1ccncc1 26577067 ROBGTOPHXVNLTK-UHFFFAOYSA-N 231.303 1.966 30 1 BDEF CC1=CC(=O)[C@]2(O1)C(C)(C)C[C@H](O)C[C@]2(C)O 2356786422 ARBSRYWQZSXXTK-XDTLVQLUSA-N 240.299 1.160 30 1 BDEF CC(C)C(=O)NC1=CC(=O)C(=O)c2ccccc21 103193258 FUMAPJJNPSNFII-UHFFFAOYSA-N 243.262 1.565 30 1 BDEF Cc1cccc2nc(C#N)c([N+](=O)[O-])n12 103222302 HFOQHIYZIDWSTI-UHFFFAOYSA-N 202.173 1.423 30 1 BDEF C=C[C@](C)(O)CC=C[C@@]1(C)CCC(=O)O1 2356459342 IQMZMJNVLZXNPZ-RYUDHWBXSA-N 210.273 1.965 30 1 BDEF CC1=C2CC[C@]2(C)[C@]23OC[C@](C)(C=C2C1=O)[C@@H]3O 38591479 CKIYXOQTOZHRAN-AJNGGQMLSA-N 246.306 1.762 30 1 BDEF CC1(C)[C@@H]2CC=C(/C=N\NC(N)=S)[C@H]1C2 36502465 IMANCIRLEXFQDG-KWAPPXRUSA-N 223.345 1.798 30 1 BDEF biogenic C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1C[C@@H](O)C(=C)[C@@H]12 33832050 XFVLNEYIZGZDHP-ZSLBOAEBSA-N 246.306 1.987 30 1 BDEF CCOC(=O)[C@H]1O[C@]12CCCC[C@H]2CN(C)C 238742780 FOCNSLPMGFJBRL-LOWVWBTDSA-N 241.331 1.439 30 1 BDEF O=C1C=CC(=O)c2c1ncn2Cc1ccccc1 13440007 XUDVMCPGISZZAE-UHFFFAOYSA-N 238.246 1.867 30 1 BDEF C#C[C@@]1(O)C[C@@H](C)NC[C@@]1(C)CCC#N 169294500 GLAUMXWUXMHJQQ-IJLUTSLNSA-N 206.289 1.043 30 1 BDEF CC=CCC1=C2C[C@](C)(O)C(=O)C(C)=C2OC1=O 2356447672 AEUJSHIYFLRGQB-AWEZNQCLSA-N 248.278 1.804 30 1 BDEF CC[C@H](O)[C@@H](C)C=CC=CC(=O)[C@H](C)C(=O)O 2356554910 BMTLPJXRTRRHHH-DCAQKATOSA-N 240.299 1.796 30 1 BDEF C#CC[C@@](O)(c1ccccc1)c1nccn1C 2356638627 LXNATHLBDWTTFG-CQSZACIVSA-N 226.279 1.679 30 1 BDEF C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(CO)=CC[C@H]12 85855607 XIKLPPAERLRBPO-MQYQWHSLSA-N 246.306 1.989 30 1 BDEF in-man OCCC#Cc1cc(O)nnc1-c1ccccc1 13588725 YMDHHIMYCHLJLP-UHFFFAOYSA-N 240.262 1.583 30 1 BDEF C=C(C)[C@H]1C[C@H](CC2=CC(=O)OC2)C(=O)O1 2356865462 WLECKVUVXDYUJY-VHSXEESVSA-N 222.240 1.368 30 1 BDEF C/C=C\C#CC#C/C=C\[C@H](O)[C@@H](O)CC 238778944 URMQBWJXOJNVHX-YLXHDFSYSA-N 204.269 1.257 30 1 BDEF C=C[C@H](O)C#CC#CC=C[C@@H]1CCCCO1 2356756536 MIVJWRRWBGYYDS-UONOGXRCSA-N 216.280 1.665 30 1 BDEF C=C1[C@H]2[C@H](CO)C[C@@H]([C@H]2OC)[C@@]1(C)CCC=O 2356779196 NXUXKEMXNHRMSP-YHQUGGNUSA-N 238.327 1.801 30 1 BDEF CC#Cc1nc2cccc(C(=O)OC)c2[nH]1 587952706 AYMMTLPOCFNDBB-UHFFFAOYSA-N 214.224 1.721 30 1 BDEF Cc1ccc2[nH]c(=O)c(/C=N/N)cc2c1 95596381 BMPPWALYOCJZGD-AWNIVKPZSA-N 201.229 1.129 30 1 BDEF C[C@@H]1[C@H]2N/C(=N/C#N)N[C@]1(C)Oc1ccccc12 103175285 YVPPUWUWVRMDGI-XTWCZFFVSA-N 242.282 1.502 30 1 BDEF CO[C@@]1(C)NC(=O)C(C(=O)c2ccccc2)=C1C 27313244 VXJISCHGPXYTCN-CQSZACIVSA-N 245.278 1.678 30 1 BDEF O=C(NC[P+](=O)O)OCc1ccccc1 61854998 DCRVHYLUHDZCOQ-UHFFFAOYSA-P 228.164 1.605 30 3 BDEF CC[C@H](C)[C@H](C)OC[n+]1ccn(C)c1/C=N/O 27558508 RYXHWAQIUHASNX-QWRGUYRKSA-O 240.327 1.529 30 1 BDEF Cc1ccc(CC2=NO[S@@](=O)N2)cc1C 34345066 AGLHWXJYUAYZDE-HNNXBMFYSA-N 224.285 1.358 30 1 BDEF CC#C/C(=C\C#C/C=C\C(=O)OC)SC 238741382 DVODWMIGLLZAIM-PWMCPNNSSA-N 220.293 1.989 30 1 BDEF C[C@]12OC(=O)[C@H](C#N)[C@@]1(C)[C@H]1C(=O)CCC[C@@H]12 17191962 ORLVDTSQPRWNMF-KFSVMYJRSA-N 233.267 1.447 30 1 BDEF COc1cccc2c1C(=O)C1=C(CO[C@H]1C)C2=O 222336950 BXPMMONOTGBDGA-ZETCQYMHSA-N 244.246 1.790 30 1 BDEF CC#Cc1nc2cncc([N+](=O)[O-])c2[nH]1 587953235 GEXQBAFVPPURDB-UHFFFAOYSA-N 202.173 1.238 30 1 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CC1=C(O)C(=O)c2cc(O)c(O)cc2C1=O 14815154 NFPCJUXQJHJTIF-UHFFFAOYSA-N 220.180 1.309 30 1 BDEF in-vitro C#CC#CCC=CC=CC(=O)NCC(C)C 2356284125 OVMFTYYJXMDIDM-UHFFFAOYSA-N 215.296 1.898 30 1 BDEF CC1=CCCC[C@H]1[C@@H]1C=CC(=O)[C@H](CO)O1 27310681 ZLHGOZXHEVJNEZ-WXHSDQCUSA-N 222.284 1.618 30 1 BDEF CC=CC1=C(OC)C(=O)C(OC)=C(OC)C1=O 2356670539 RTBKABKNDSZTIA-UHFFFAOYSA-N 238.239 1.119 30 1 BDEF C=C(CO)[C@]1(O)c2cc(C)ccc2[C@@H](C)C[C@@H]1O 2356723818 UQLMAIUYSBCDSH-LKTVYLICSA-N 248.322 1.599 30 1 BDEF C=C[C@@H](O)C#CC#CC=C[C@@H]1CCCCO1 2356756537 MIVJWRRWBGYYDS-ZIAGYGMSSA-N 216.280 1.665 30 1 BDEF CC(C)[C@H](N)/C(CCCCCC(=O)O)=N/O 34485381 NDBUGKMWFJXNSV-GJSJWPQCSA-N 230.308 1.835 30 1 BDEF C[C@H](O)Cc1nc2cccc(C#N)c2[nH]1 586893723 WFDTZAMFNNAEIC-ZETCQYMHSA-N 201.229 1.358 30 1 BDEF C[C@H](F)[C@H](N)c1nc2cccc(C#N)c2[nH]1 587123374 IQMUXHYNBPPMNS-RCOVLWMOSA-N 218.235 1.792 30 1 BDEF CC1(C)C=CC(=O)[C@H]2[C@@H]3C(=CC[C@H]21)CO[C@@H]3O 100824252 RBUVATMDYDGAJH-IXOXFDKPSA-N 234.295 1.679 30 1 BDEF endogenous,in-man CC#CCON=C1C[C@@H]2CC[C@@H](C1)N2C 100874421 NZHRINUKCMUQBI-RYUDHWBXSA-N 206.289 1.639 30 1 BDEF C=C(C)c1nc(O)c2c(CC)cc(=O)oc2n1 66076028 GYLPBRXUDJTBGR-UHFFFAOYSA-N 232.239 1.884 30 1 BDEF COC(=O)/N=C1\N[C@H](c2cccc(C)c2)CN1C 27720458 KQCKDEVVPIMLQK-NSHDSACASA-N 247.298 1.694 30 1 BDEF C[S+](C)CC(=O)NCc1ccccc1 299820897 JBIIBMMBDXOHPP-UHFFFAOYSA-O 210.322 1.181 30 1 BDEF C=CCSc1ncnc2c1cnn2CCO 28894419 UIVZPUHBUNDYPK-UHFFFAOYSA-N 236.300 1.097 30 1 BDEF C=C1[C@@H]2[C@H](O)C3=C(C)C(=O)OC3=C[C@@]2(C)[C@H]2C[C@@H]12 2356564748 BMSHIMSHONQYAQ-JJJPVPFUSA-N 244.290 1.947 30 1 BDEF C=C(Cn1cncn1)C(=O)c1ccsc1 29306961 YLRBFOMSYKGBRT-UHFFFAOYSA-N 219.269 1.779 30 1 BDEF C=CCNC(=O)[C@H](Cc1ccccc1)NC(C)=O 40465455 UUMZOBKPJHEREC-ZDUSSCGKSA-N 246.310 1.036 30 1 BDEF COC(=O)C[C@@H]1CCC(=O)C1=CC(OC)OC 1857764268 YWXNTFANTNWHJY-QMMMGPOBSA-N 242.271 1.074 30 1 BDEF CC1(C)C[C@@H]2C3=C(CO)C(=O)C[C@@]3(O)C[C@H]2C1 2356472535 ADPJPBKATZDANX-ITMYJUKJSA-N 236.311 1.435 30 1 BDEF C/C=C\C#CC#CC#C/C=C\[C@H](CO)OC(C)=O 238785796 WKRNHBCXIBQLQB-FKGQNAKISA-N 242.274 1.053 30 1 BDEF O=C1Nc2ccccc2/C1=N\N1CCCCC1 58800423 CUDIZJJXEKJQAE-UHFFFAOYSA-N 229.283 1.829 30 1 BDEF C#CCNc1c2c(nc3ncnn13)C[C@H](C)CC2 5000219 ZMXMYXKICFIOOQ-SECBINFHSA-N 241.298 1.294 30 3 BDEF CCOc1noc2c1C[S@@+](C)CC2 28761113 RKFZZNAAZDCIJK-CYBMUJFWSA-N 200.283 1.378 30 1 BDEF C[C@@H]1COC2=CC(=O)C(=O)c3cccc1c32 72107234 DBCUFRYAUMHTRE-SSDOTTSWSA-N 214.220 1.927 30 1 BDEF C/C=C\C#CC#Cc1ccc([C@H](O)CO)s1 221854145 RCBXJOCDSLBWEX-ZZKXABKFSA-N 232.304 1.705 30 1 BDEF N#Cc1ccc(-c2ccc(O)c(=O)[nH]2)cc1 96940253 WUPLZPIMZJVWCL-UHFFFAOYSA-N 212.208 1.619 30 1 BDEF ONC(=S)N/N=C/c1ccc(Cl)cc1 28703111 CISVIHJZRRQXMK-BJMVGYQFSA-N 229.692 1.527 30 1 BDEF C=C1C(=O)O[C@@H]2C[C@@]3(C)C=CC(=O)C=C3C[C@H]12 238736483 CZHWYUJICFFNDV-YRGRVCCFSA-N 230.263 1.950 30 1 BDEF N#CCCc1cccc(C(=O)CC(=O)C(=O)O)c1 13488693 FZYKLDPQTHCASB-UHFFFAOYSA-N 245.234 1.369 30 1 BDEF O=C(/C=C/c1ccc2c(c1)NCN2)NO 169684687 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220.272 1.442 30 3 BDEF C=C(C(C)=O)[C@H](O)c1cccc(OC)c1 8689839 ISYQLLVTTQPZFB-LBPRGKRZSA-N 206.241 1.874 30 1 BDEF C=C(C)[C@]1(C2=NCCN2)COc2ccccc2O1 26003407 NWQNAHNOSRIILV-AWEZNQCLSA-N 244.294 1.774 30 1 BDEF CC(=O)C=C[C@]12C[C@@H](O)CC(C)(C)[C@]1(C)O2 2356523314 MZHJRRDOKVPCKJ-DRZSPHRISA-N 224.300 1.840 30 1 BDEF CC[C@H]1CC(=O)C=C(C=CC(=O)OC)O1 2356650694 NWBBHJUOIAHCAN-VIFPVBQESA-N 210.229 1.368 30 1 BDEF C/C(=N\NC(=S)NO)c1ccc(C)cc1 28703122 AFUXZQJGBAJXPV-DHZHZOJOSA-N 223.301 1.572 30 1 BDEF C=C1C(=O)C=C2C=C3C(=O)C(C)(C)C[C@]3(O)[C@]12C 73223692 JHGIQUYJFHGGCR-HUUCEWRRSA-N 244.290 1.728 30 1 BDEF C=C(C(=O)OC)[C@@H](CCCC[C@H](C)O)C(=O)O 238752713 KWTWENYOMIBXNE-WCBMZHEXSA-N 244.287 1.358 30 1 BDEF CC[C@H](O)c1nc2cc(C#N)c(C#N)cc2[nH]1 586900758 LRILWTANQQGHFQ-NSHDSACASA-N 226.239 1.750 30 1 BDEF CC1(C)OC(=O)N[C@@H]1[C@H]1CC[C@@H](C=O)CC1 958575138 VLCZDRVWEFSSII-KXUCPTDWSA-N 225.288 1.879 30 1 BDEF N/C(S)=N/N=C\c1ncc(N)c2ccccc12 27423714 MIIZYUFRHALWHO-UUASQNMZSA-N 245.311 1.395 30 1 BDEF CC(=O)/C=C/[C@@]1(O)C(C)(C)CCC[C@]1(C)O 33840061 AYWGPQFATRWJMF-YSDIBMRGSA-N 226.316 1.824 30 1 BDEF C=C1C(=O)ON(C)[C@H]1c1ccc2c(c1)OCO2 40563885 VKAYTVZNPLKVQW-LLVKDONJSA-N 233.223 1.416 30 1 BDEF O=C(O)[C@H](CS)NCCCc1ccccc1 13472456 ISUSPXUSWXQQAQ-NSHDSACASA-N 239.340 1.592 30 1 BDEF CCOP(=O)(CCN(O)C(C)=O)OCC 103230023 BPRPUOVDGJNUEX-UHFFFAOYSA-N 239.208 1.490 30 1 BDEF C=C1CCN2CC[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 5566259 DUWDHZAOPSTHFG-LYWJNLOJSA-N 221.300 1.899 30 1 BDEF CC(=O)/C=C/[C@H]1[C@]2(C)CC(=O)C[C@@]1(C)CO2 100776082 LYMNQFZEIGCRGT-NBWSCYOQSA-N 222.284 1.906 30 1 BDEF endogenous,in-man O=C1C=CC=C/C1=C(\CC(=O)C(F)F)NO 104030329 GIIOIJBCYCBVGA-SREVYHEPSA-N 229.182 1.139 30 3 BDEF CO/N=C(/C[n+]1ccn(C)c1)c1ccc(C)cc1 26392756 RNKUMIDSABUODK-PFONDFGASA-N 244.318 1.672 30 1 BDEF C=CC#CC#CC(=CC#CC#CC)[S@](C)=O 2356565706 ISQQWSFQBDDMBI-INIZCTEOSA-N 226.300 1.468 30 1 BDEF CC(/C=C/c1ccccc1)=N\O[C@@H](C)C(N)=O 49088101 PHSKBXKOBGFOLL-LMNHMQHTSA-N 232.283 1.966 30 1 BDEF CC(=O)Cc1cc(O)c2c(c1)OCC=CC2=O 238787277 IKOSPDXOTFMSTE-UHFFFAOYSA-N 232.235 1.655 30 1 BDEF C/C(=N\N=C1/NC(=O)CS1)c1ccncc1 299822333 PXQSRKXXQZJTGD-NTUHNPAUSA-N 234.284 1.025 30 1 BDEF C=C(CN(C)C)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587191654 WRVDFZJVJQRCNS-UHFFFAOYSA-N 247.258 1.441 30 1 BDEF COc1ccc(C(=O)/C=C/C(=O)N(C)C)cc1 1857540736 BQCOXZNEGHXKGD-CMDGGOBGSA-N 233.267 1.522 30 1 BDEF COc1cc(C#N)c(C#N)c(OC)c1OC 14775594 YYIZWDZKXWVGDU-UHFFFAOYSA-N 218.212 1.456 30 1 BDEF CCCCCCCCOC(CO)CO 1630614 CNCADJQPAKJTNP-UHFFFAOYSA-N 204.310 1.717 30 1 BDEF C[C@@H]1CC=C2[C@@H]1C[C@@]1(O)C(=O)C[C@@]2(C)[C@]1(C)C=O 2356390761 CIJCUQVULTWIOX-HGUIZCDCSA-N 248.322 1.888 30 1 BDEF CC(C)(C)NC[C@H](O)CON=C1CCCC1 29344508 VFIXDFPRWCZGEC-NSHDSACASA-N 228.336 1.682 30 1 BDEF C=C1C[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12 238761751 XVIOYKZTOANCOQ-CGHQTKRJSA-N 236.311 1.901 30 1 BDEF C=C(C)[C@@H]1C[C@@H](O)C(C)=C[C@@H]1OC(C)=O 238747351 OKQNBLMBMSJUFT-TUAOUCFPSA-N 210.273 1.821 30 1 BDEF C=CCc1cccc2nc(COCC(=O)O)[nH]c12 587563588 VBITZESCGYDMLC-UHFFFAOYSA-N 246.266 1.893 30 1 BDEF COC1=CC(=O)c2[nH]c(C)c([C@@H](C)O)c2C1=O 26980297 WBWIWBUDKMABRS-ZCFIWIBFSA-N 235.239 1.286 30 1 BDEF C/C(=N\NC(=S)NO)c1ccc(Cl)cc1 28703124 NWAJUWQCVYXDNY-IZZDOVSWSA-N 243.719 1.917 30 1 BDEF CC[C@H]1CC(=O)C=C(/C=C\C(=O)OC)O1 238788107 NWBBHJUOIAHCAN-WBSSQXGSSA-N 210.229 1.368 30 1 BDEF C=CC[C@@](C)(N)c1nc2cnc(Cl)[nH]c-2n1 587257677 JHQNVYPFFCSHQL-SNVBAGLBSA-N 237.694 1.708 30 1 BDEF C=CC[C@@](C)(N)c1nc2cc[nH]c(=N)c2[nH]1 587257459 ATQKKWIPGGOOKP-LLVKDONJSA-N 217.276 1.120 30 1 BDEF O=C1C=C(N2CC=CC2)C(=O)c2ccccc21 27851370 DNVJMLQRCYIRKI-UHFFFAOYSA-N 225.247 1.821 30 1 BDEF C=C(CO)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=CC[C@H]2C 2356335418 ZLWMXKXCYUUHDB-VCTAVGKDSA-N 248.322 1.768 30 1 BDEF CC[C@H](CO)NC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356636326 DTEXUFBRQZUASL-BREBYQMCSA-N 237.343 1.866 30 1 BDEF C[C@]1(O)CC[C@H](O)[C@]2(C)C=CC(=O)C[C@@H]12 2356735294 MUCHMZHLNORELV-KXNHARMFSA-N 210.273 1.044 30 1 BDEF CC(=O)C1=C[C@@]2(C)[C@H](C)CCC[C@H]2[C@H](O)C1=O 238766283 YWCGAOZHXSFYFT-DWVUBDKYSA-N 236.311 1.888 30 1 BDEF C[C@H]1N=C(N)/C(=C2/Nc3ccccc3N2C)C1=O 103835219 ZTCWDHZPXIUMPM-DQJZHWLFSA-N 242.282 1.088 30 3 BDEF CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 33844580 VYKLRWGPNUVKNC-ZMGSTWARSA-N 224.300 1.840 30 1 BDEF in-vitro C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1[C@H](O)C=C(C)[C@H]21 38919165 CNZFXMFZSSKXQC-ZSLBOAEBSA-N 246.306 1.987 30 1 BDEF biogenic,in-vitro C=C1C(=O)O[C@H]2[C@H]1C[C@H](O)C(=C)[C@H]1CCC(=C)[C@H]12 85857174 XYWIETPXXWYOFO-HTOAHKCRSA-N 246.306 1.987 30 1 BDEF in-man CCOC(=O)[C@H](CS)CCCCCN 95554101 OCHZJRQCQXNQFN-VIFPVBQESA-N 219.350 1.615 30 1 BDEF C=C(C(=O)O)[C@@H](CCCC(=O)OCC)C(=O)O 14438647 DFYGVGBRRIMUSH-MRVPVSSYSA-N 244.243 1.061 30 1 BDEF in-vitro C=CCNc1nc2c(N)ncnc2s1 1638902 KWZGFNXRPUIMRL-UHFFFAOYSA-N 207.262 1.266 30 1 BDEF CC(=O)C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O 2356438582 KXFJKYPPYSBBIU-JOYOIKCWSA-N 212.289 1.434 30 1 BDEF COc1cccc(C(=O)C[n+]2ccsc2)c1 26380698 GOWJISRHZDIAAG-UHFFFAOYSA-N 234.300 1.927 30 1 BDEF C=CC[n+]1cccc(-c2nc(C)ns2)c1 103193889 ORLNGXBFZUNXBT-UHFFFAOYSA-N 218.305 1.987 30 1 BDEF CCCC[C@H]1OC(=O)C2=CC(=O)CC[C@@]21O 2356713838 TWBZWZKEWXLOTH-ZYHUDNBSSA-N 224.256 1.122 30 1 BDEF C[C@@H](C(=O)c1ccccc1)[n+]1ccn(C)c1 26392611 LIYFJHUFRVZBMN-NSHDSACASA-N 215.276 1.757 30 1 BDEF CCOC(=O)[C@@H]1O[C@H]1CCc1ccccc1 40466232 PHELCGTVGDUBTE-NWDGAFQWSA-N 220.268 1.950 30 1 BDEF C=CCc1cc2c(O)nc(O)nc2nc1C 587561057 KOPYHZDURXKDLW-UHFFFAOYSA-N 217.228 1.473 30 1 BDEF O=C(CNc1cccc(Br)c1)NO 1857629465 VQNVFDYHZBGABB-UHFFFAOYSA-N 245.076 1.366 30 1 BDEF C=C1c2[nH]c3ccccc3c2C[C@H](O)[C@@]1(C)O 2356328734 ZUGYGGVNRKEQJM-JSGCOSHPSA-N 229.279 1.849 30 1 BDEF O=S(=O)(O)O/N=C(/S)Cc1ccccc1 100190518 HDEIGSIJUBUHSO-UHFFFAOYSA-N 247.297 1.292 30 1 BDEF in-vitro CO[C@]1(C)C2=CC(=O)CC[C@]2(C)CC[C@H]1O 2356404634 SRKDJKQFLUBOPR-JHJVBQTASA-N 224.300 1.842 30 1 BDEF C#CCN/N=C/Cc1ccccc1OC 40833633 QCMVLJFMXNYQCJ-GXDHUFHOSA-N 202.257 1.446 30 1 BDEF OCCCC#CC#C/C=C\[C@@H]1CCCCO1 238789402 GBUUDUFXRLKDCA-LBIZBFCRSA-N 218.296 1.891 30 1 BDEF CC(=O)C1=C[C@]2(C)[C@H](CC[C@H](O)[C@@H]2C)CC1=O 14493237 ZKOZDFWTXYIUDZ-ZQYILIGKSA-N 236.311 1.888 30 1 BDEF endogenous,in-man CC#CC(C)(C)OC[n+]1ccn(C)c1CN=O 169713009 SWHUGHXKUGZTFD-UHFFFAOYSA-N 236.295 1.355 30 1 BDEF N#CC(/C(O)=N/c1cc(F)cc(F)c1)=[N+](/[O-])O 66065881 GDQYIKYRLAWKPI-UHFFFAOYSA-N 241.153 1.417 30 1 BDEF O=C(O)/C(O)=C\C=C/C(=O)c1ccccc1O 30726300 MWGXDZHCLRMDFE-TZFLZTJBSA-N 234.207 1.658 30 1 BDEF in-vitro C#CCCOCN1C=CN(C)/C1=C\N=O 136848027 UPNRXCOKTCKGBI-CSKARUKUSA-N 207.233 1.268 30 1 BDEF Cc1ccc2c(c1)[C@@](O)(C#CC1CC1)C(=O)N2C 142352944 QOHZEZJBAHAINU-HNNXBMFYSA-N 241.290 1.572 30 1 BDEF CC(=O)C=C[C@]1(O)C(C)(C)CCC[C@@]1(C)O 2356392381 AYWGPQFATRWJMF-OLZOCXBDSA-N 226.316 1.824 30 1 BDEF CN(C)C(=O)c1cccc([C@H](N)CS)c1 27090889 HMJGOOGWOLAOJW-SNVBAGLBSA-N 224.329 1.318 30 1 BDEF CC[C@H](C)C(=O)N(O)[C@H](C(=O)NO)[C@@H](C)CC 2356744359 YRAPZWHYRUKISZ-CIUDSAMLSA-N 246.307 1.170 30 1 BDEF C=CC[C@@H]1[C@H]2C[C@@H](CN1C)[C@H]1CC(=O)C=CN1C2 2356745280 PGHJPUFYKPVEFW-DDHJSBNISA-N 246.354 1.670 30 1 BDEF CC#CC#C/C=C1\C=C[C@]2(CCCC2=O)C1=O 33831592 BHWCDCASVQVNOX-BLMSOEDDSA-N 224.259 1.818 30 1 BDEF biogenic,in-vitro NC(=S)N/N=C1\CCNc2ccccc21 96908471 JZVSCLATSZWTGL-UKTHLTGXSA-N 220.301 1.040 30 1 BDEF C=CCC1=CC=C/C(=C\Nc2ncn[nH]2)C1=O 104034817 PYDVWSRNWNQRGA-JXMROGBWSA-N 228.255 1.742 30 3 BDEF C=C[C@@H](O)[C@@H](O)C=CC#Cc1ccc(C)s1 2356559614 FUIVVSJLIZLXRR-OLZOCXBDSA-N 234.320 1.872 30 1 BDEF C=C1C(=O)O[C@@H]2C(=O)[C@H](C)[C@@H]3C=CC(=O)[C@@H]3C[C@@H]12 2356560537 UJAHACQOJAAPOU-QCAOHCQOSA-N 246.262 1.064 30 1 BDEF CCC[C@@H]1OC(=O)CCCC=CC(=O)[C@@H]1O 2356603826 LGMKFKSSLVELLO-JQWIXIFHSA-N 226.272 1.368 30 1 BDEF CC1=C(C)C2=CC(=O)[C@](C)(O)C(=O)C2=CO1 2356852479 QPVXXCCSELVKKM-LBPRGKRZSA-N 220.224 1.024 30 1 BDEF C[C@]1(O)CC[C@@H](O)[C@]2(C)C=CC(=O)C[C@@H]12 141683430 MUCHMZHLNORELV-KKOKHZNYSA-N 210.273 1.044 30 1 BDEF C=CCc1cccc2nc(CCO)[nH]c12 586894495 IKIBNENCYJAVSS-UHFFFAOYSA-N 202.257 1.826 30 1 BDEF CCC/C1=C\[C@H](O)C(=O)CCCCC1=O 14683820 SHBIDJYLDPOJLG-BCPZQOPPSA-N 210.273 1.786 30 1 BDEF CC(=O)C1=C(O)C(=O)O[C@H]1c1ccc(C)cc1 188431 XDSYPWLEZUQHAZ-LBPRGKRZSA-N 232.235 1.994 30 3 BDEF CC(=O)Nc1ccc2c(c1)[C@@H](CC#N)C(=O)N2C 101597983 PFJVUECMVVMLTI-SNVBAGLBSA-N 243.266 1.619 30 1 BDEF in-vitro O=C(CC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)NO 101666264 HMGFQTYXWVXTET-CRRMYELQSA-N 225.288 1.213 30 1 BDEF CC(/C=C/c1ccccc1)=N\O[C@H](C)C(N)=O 49088102 PHSKBXKOBGFOLL-SGPJJRHYSA-N 232.283 1.966 30 1 BDEF CCC(=O)C1=C(O)C(C)(C)C(O)=CC1=O 238755018 QOEZUMHAWBBLQT-UHFFFAOYSA-N 210.229 1.828 30 1 BDEF CN(C)N/C=C1\C(=O)C=Cc2ccccc21 13126505 BGZBECDHCAJCBO-XFXZXTDPSA-N 214.268 1.690 30 3 BDEF O=C1C=C(CCc2ccc(O)cc2)C[C@H](O)C1 14679038 FRAXRFVPQJOMRI-AWEZNQCLSA-N 232.279 1.975 30 1 BDEF CCOC(=O)C/N=C/[C@H]1C(=O)Nc2ccccc21 136326428 UBILHVUPDUYTBB-FBWGLTFQSA-N 246.266 1.356 30 1 BDEF O=C(CNc1ccccc1Br)NO 1857630921 FMUFTGZWFCYSPY-UHFFFAOYSA-N 245.076 1.366 30 1 BDEF CC(=O)C1=C[C@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C 2356446626 COUZLISOMSOQSA-PELMWDNLSA-N 234.295 1.808 30 1 BDEF Cc1cc(C(=O)NC2=CC(=O)C[C@@H](C)C2)no1 73296513 DZUZEIWSNBLHOB-ZETCQYMHSA-N 234.255 1.596 30 1 BDEF CC1=C(CO)[C@@]2(C)CCC(=O)[C@@H](C)[C@@H]2CC1=O 238770305 CAXDJVDNOSKZLQ-BXGCZWRVSA-N 236.311 1.890 30 1 BDEF C=C1C[C@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 2356426161 XVIOYKZTOANCOQ-RXSPXGNFSA-N 236.311 1.901 30 1 BDEF C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]2C(CO)=CC[C@@H]12 257620991 XIKLPPAERLRBPO-REWJHTLYSA-N 246.306 1.989 30 1 BDEF endogenous,in-man CN(Cc1ccccc1)[C@@H](CS)C(=O)O 13472451 GDNSMKTVZMONTN-JTQLQIEISA-N 225.313 1.501 30 1 BDEF CC=CC#CC#C[C@H]1O[C@@H]1C=CCCCO 2356474708 BYUSMGWNLRZJCC-ZIAGYGMSSA-N 216.280 1.665 30 1 BDEF C#C[C@H](O)COc1ccc(COC)cc1 48998868 JCJDSZJTMTUHJC-NSHDSACASA-N 206.241 1.206 30 1 BDEF O=[N+]([O-])c1c(O)c(O)cc2c1/C(=N/O)CCC2 84595510 ZKLDFPDFWGTLDJ-IZZDOVSWSA-N 238.199 1.521 30 1 BDEF C=C1C(=O)ON(C)[C@@H]1c1ccc2c(c1)OCO2 40563882 VKAYTVZNPLKVQW-NSHDSACASA-N 233.223 1.416 30 1 BDEF Cc1ccc2ccccc2c1/C=N/NC(=N)N 95598661 PJENNFGPFYHGOP-LZYBPNLTSA-N 226.283 1.965 30 1 BDEF N#Cc1cc(O)cc(-c2nc3cncnc3[nH]2)c1 587192191 WNOZUCKRXBRIPS-UHFFFAOYSA-N 237.222 1.597 30 1 BDEF C=C(CO)c1ccc([C@@H](O)[C@H](O)/C=C/C)c(C)c1 1857615889 ZMISBBYHBQWQTB-DPOFCPOHSA-N 248.322 1.971 30 1 BDEF NC(N)=NC(=O)[C@H]1C[C@@H]1c1ccccc1Cl 13864207 AMYOQMHIXYZRGA-SFYZADRCSA-N 237.690 1.244 30 1 BDEF CC=CC1=C(C=CC)C(=O)[C@@]2(C1)C[C@@H](O)C(=O)O2 2356326466 XEMRXEYFLUVEGM-BXUZGUMPSA-N 248.278 1.455 30 1 BDEF CC(C)(C)/[N+]([O-])=C/c1ccc2no[n+]([O-])c2c1 40972264 ILMNVTRTJUWJCB-QPEQYQDCSA-N 235.243 1.189 30 1 BDEF CCCCCCCn1cnc2c(=O)[nH]c(N)nc21 43356628 GNPBLDZHSHZSMN-UHFFFAOYSA-N 249.318 1.672 30 1 BDEF C[C@H]1CC=C2[C@@H]1C[C@@]1(O)C(=O)C[C@]2(C)[C@@]1(C)C=O 238752242 CIJCUQVULTWIOX-WDZICOIVSA-N 248.322 1.888 30 1 BDEF C=C1[C@H]2CC[C@@H]([C@@]1(C)CCC=O)[C@@]2(O)OC 2356357830 VCLLFBZXDHAUID-VOAKCMCISA-N 224.300 1.903 30 1 BDEF C=C(C)[C@@H]1CN2C=CC(C)(C)[N+](C)=C2N1OC 110488693 KULALXZZROFXTI-NSHDSACASA-N 236.339 1.414 30 1 BDEF COC1=C(OC)C(=O)C(Cl)=C(Cl)C1=O 100686276 KLFUOFBBXROILA-UHFFFAOYSA-N 237.038 1.332 30 1 BDEF C=C[C@](C)(O)CC=C(C)[C@H]1CCC(=O)O1 2356617991 ZUFSTEWSEZJDOI-PWSUYJOCSA-N 210.273 1.965 30 1 BDEF CN1CCC[C@@H]1CC#CCN1CCCC1=O 29330758 FBTVOQXINZWZAL-LBPRGKRZSA-N 220.316 1.097 30 1 BDEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1CC=C(CO)[C@@H]12 85855602 XIKLPPAERLRBPO-RFGFWPKPSA-N 246.306 1.989 30 1 BDEF in-man Cc1ccc(CNC(=O)n2cc(C#N)cn2)cc1 299828552 NOKAJCNRSPFXAK-UHFFFAOYSA-N 240.266 1.821 30 1 BDEF N=c1[nH]ccc2nc(C#Cc3ccccc3)[nH]c12 587954002 YLTRKXALFIVBLX-UHFFFAOYSA-N 234.262 1.770 30 1 BDEF C=C1[C@H]2C[C@H]2[C@]2(C)C[C@H]3OC(=O)C(C)=C3[C@H](O)[C@H]12 1772583209 URLFHFQLZGCPQX-BUWYDYTJSA-N 246.306 1.821 30 1 BDEF CC=CCC[C@H](O)C1=C(C)C(=O)[C@H](C)[C@@H]1O 2356417023 NNFSMOMURYVYPN-KWBADKCTSA-N 224.300 1.600 30 1 BDEF CC#CC#CC#CC=C[C@H]1CCCO[C@@H]1O 2356518669 XOJKDYOGFBDIHI-KBPBESRZSA-N 214.264 1.318 30 1 BDEF O=C1C[C@H](CO)C(c2ccc(O)cc2)=C1O 238765081 LMPURODZNRCXKR-MRVPVSSYSA-N 220.224 1.243 30 1 BDEF C#CCn1c(=O)c(C=O)cc2cc(OC)ccc21 473085939 ZDDYVRDHOZHYMX-UHFFFAOYSA-N 241.246 1.456 30 1 BDEF C=C(C)CCc1ccc2c(O)nc(O)nc2n1 587561570 RDYIHOOEIZSGJG-UHFFFAOYSA-N 231.255 1.945 30 1 BDEF C=C(C)[C@@H]1CNC(=NCC=C(C)C)NO1 1857774804 SYHGGAUXYDWHJQ-JTQLQIEISA-N 209.293 1.378 30 1 BDEF N#CC(=N\O)/C(O)=N/c1cc(F)cc(F)c1 66098819 NBAICSYOZMMQNB-RIYZIHGNSA-N 225.154 1.907 30 1 BDEF CCCC1=C[C@@H](O)C(=O)CCCCC1=O 2356692989 SHBIDJYLDPOJLG-GFCCVEGCSA-N 210.273 1.786 30 1 BDEF CCC1=[N+]([O-])[N+]([O-])=C(c2ccccc2)C1=NO 254096613 YBZCNGVJZJWDFI-UHFFFAOYSA-N 233.227 1.106 30 1 BDEF CC(=O)C1=C[C@]2(C)[C@H](CC[C@@H](O)[C@@H]2C)CC1=O 14493243 ZKOZDFWTXYIUDZ-PFEFGLNJSA-N 236.311 1.888 30 1 BDEF endogenous,in-man C[C@@H](NC(=O)OCc1ccccc1)[P+](=O)O 34507432 HFIYHHMOLAXKCJ-QMMMGPOBSA-P 242.191 1.994 30 3 BDEF CCCCCCCC[C@H](O)[C@H]1O[C@H]1C(N)=O 43397092 QOWPJFDFANVORO-HBNTYKKESA-N 229.320 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C[C@@H](F)[C@H](N)c1nc2cc(C#N)c(C#N)cc2[nH]1 587123311 IPTCUBUGKJROAY-KBUNVGBDSA-N 243.245 1.664 30 1 BDEF CC(=O)C=C[C@]12O[C@]1(C)[C@@H]1O[C@H]1C(=O)C2(C)C 2356573184 CIHKAJDGNMDFOT-VVUYAAESSA-N 236.267 1.036 30 1 BDEF CN=C1CC(=NC)N(C)[C@H](O)c2ccccc21 2356809669 ARXQSGRRWWVGHB-CYBMUJFWSA-N 231.299 1.460 30 1 BDEF O=[S@@]1NC(Cc2coc3ccccc23)=NO1 34371944 ZEIXTBJVAASJRX-MRXNPFEDSA-N 236.252 1.487 30 1 BDEF Cc1cc(NC(=O)N=C(N)N)ccc1Cl 45191983 HJTOJKCCMDPFID-UHFFFAOYSA-N 226.667 1.454 30 1 BDEF C=C(c1cccc(O)c1C=O)[C@H](O)[C@@H](O)/C=C\C 238789129 HGQJXIHRNGBUQU-DWMAKUKJSA-N 248.278 1.516 30 1 BDEF Cc1ccc(C2=N[C@H](C(=O)NO)CS2)cc1 13474959 LZVNECYUVYJURX-VIFPVBQESA-N 236.296 1.362 30 1 BDEF C=C[C@@](O)(CC[C@@H](OC)C(=C)C)COC 14490505 YVORMDDFZMHTHT-VXGBXAGGSA-N 214.305 1.921 30 1 BDEF CC#CC#CC=C1C=C[C@@]2(CC[C@H](CO)O2)O1 2356477100 OTZIRJKMHYBEPT-ZIAGYGMSSA-N 230.263 1.351 30 1 BDEF CC1=C(N2C[C@@H]2C)C(=O)C(C)=C(N2C[C@@H]2C)C1=O 100973140 CGTRYIXQHWNZCE-QLORQBOYSA-N 246.310 1.094 30 1 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CC(=O)N1C[C@H]2C[C@@]23C1=CC(=O)c1ccccc13 26148291 XVAZJMCVSMPUIG-MEBBXXQBSA-N 239.274 1.887 30 1 BDEF C=C1O[C@H](CCC)[C@H](O)[C@@H](O)C=CCC[C@H]1O 2356505413 DCRHIJAXOYKBJJ-YVECIDJPSA-N 242.315 1.118 30 1 BDEF C=CCO[C@@H]1C(=O)CC[C@@]2(C)C(=O)CC[C@H]12 2356534859 KJTQBLYBOGNIRH-JIMOISOXSA-N 222.284 1.906 30 1 BDEF C#C[C@H](CC)OCN1C=CN(C)C1=CN=O 1857571609 CECHKRCXXNPVOX-SNVBAGLBSA-N 221.260 1.656 30 1 BDEF COC(=O)[C@H]1C[C@@H]2C=CC=CC(=O)[C@@]2(C)C1 5823900 VJABCSRKLJZUIR-KWBADKCTSA-N 220.268 1.887 30 1 BDEF N#C[C@@H]1CCCN1C(=O)CNCc1ccccc1 13522925 LXYAXEZVPDDTIJ-ZDUSSCGKSA-N 243.310 1.291 30 1 BDEF CC#CC#Cc1ccc(C#CCCO)s1 14639357 DGRYPUZVMYTRRW-UHFFFAOYSA-N 214.289 1.857 30 1 BDEF CC[C@H]1O[C@H]1c1c(OC)cc(=O)oc1C 2356575973 IYJDUUVTPFVIKT-RDDDGLTNSA-N 210.229 1.807 30 1 BDEF C=C(CO)C1=C[C@]2(C)C(=CC1=O)CC[C@@H](O)[C@H]2C 2356387039 FGPPAGZHXQKUFY-YVLXSGLVSA-N 248.322 1.768 30 1 BDEF CC#COc1ccc(C(=O)CCC(=O)NO)cc1 28526644 CHVMYLAVZMEEOP-UHFFFAOYSA-N 247.250 1.515 30 1 BDEF CC1=CC(=NNC(=N)N)c2ccccc2C1=O 2356424548 RUNFPUKVHPYREX-UHFFFAOYSA-N 228.255 1.016 30 1 BDEF C=C(CO)[C@]1(O)c2cc(C)ccc2[C@H](C)C[C@H]1O 2356723817 UQLMAIUYSBCDSH-KMUNFCNLSA-N 248.322 1.599 30 1 BDEF C[C@@H]1O[C@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1 586918023 ZZQNFBLHLOUBNL-UPONEAKYSA-N 224.223 1.766 30 1 BDEF C=CCN(C)/N=N/c1ccccc1C(N)=O 18153642 ZZNRLEDQDUQGTL-BUHFOSPRSA-N 218.260 1.902 30 1 BDEF O[C@H]1CCO[C@@H]1C=CC#Cc1cccs1 2356383941 FZKIQJAZPLGQIC-NWDGAFQWSA-N 220.293 1.806 30 1 BDEF C[C@H](CS)C(=O)NCc1ccccc1O 103237312 DNPHAXCDWMBBGU-MRVPVSSYSA-N 225.313 1.574 30 1 BDEF CC(=O)/C=C/[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 100197875 VYKLRWGPNUVKNC-LTFYZGGSSA-N 224.300 1.840 30 1 BDEF in-vitro CC(C)[C@H]1CCC(=O)C2=C1[C@H](O)[C@](C)(O)CC2 26282813 SZSSWPDHIZIMCT-BIGNPOOSSA-N 238.327 1.824 30 1 BDEF biogenic,in-vitro N#Cc1cccc(-c2ccc(C(N)=O)o2)c1 1911571743 ULJNAZLGQCLMKS-UHFFFAOYSA-N 212.208 1.917 30 1 BDEF C=C1[C@@H](O)C[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]2C(=C)CC[C@H]12 257636626 XYWIETPXXWYOFO-RKQHYHRCSA-N 246.306 1.987 30 1 BDEF endogenous,in-man C[C@H](O)/C=C/[C@]12O[C@]1(C)CC(=O)CC2(C)C 257412094 DZVNWYFIADDOQC-CXCOFXCQSA-N 224.300 1.840 30 1 BDEF endogenous,in-man Cc1nc(C#Cc2cncnc2)cs1 13680897 ILVDLPMGOZQXLY-UHFFFAOYSA-N 201.254 1.641 30 1 BDEF in-vivo C(#Cc1ccsc1)CO/N=C1\CN2CC[C@H]1C2 13780122 HDDBXIZSHYNAEQ-FWJVZWRSSA-N 246.335 1.808 30 1 BDEF CC(O)=C1C(=O)c2ccccc2C1=NN 2356818811 DWRQPZCHWGWTDG-UHFFFAOYSA-N 202.213 1.378 30 1 BDEF CCC(=O)[C@H](O)CC(=O)/C(=C/[C@H](O)CC)CC 238736049 CYGJFSHNKYCQCA-JTVYLNILSA-N 242.315 1.393 30 1 BDEF CC#Cc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587953594 OLKZCCJGQNUOHZ-UHFFFAOYSA-N 219.175 1.982 30 1 BDEF C=CCSc1nc(=O)cc(O)n1CC 103571058 XCHSHLAHQDZZLY-UHFFFAOYSA-N 212.274 1.247 30 1 BDEF CC=CC#CC=C[C@H](O)[C@H](O)C=CCCCO 2356606066 BTNFVOSOJHJRTD-UONOGXRCSA-N 236.311 1.173 30 1 BDEF CC(=O)/C=C/C=C1\C(C)(C)C[C@H](O)C[C@@]1(C)O 95911792 QJSJDEFQLIJNJI-FHVSCSHGSA-N 238.327 1.990 30 1 BDEF biogenic,in-vitro C#CC[C@@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1 13823822 LWUHQVZWIKZZFZ-PELKAZGASA-N 233.267 1.062 30 1 BDEF C=C[C@@]1(C)COC(=O)[C@@]12OC(C(C)C)=CC2=O 14514198 MZTZVVFRZLLCGP-QWHCGFSZSA-N 236.267 1.614 30 1 BDEF O=C(O)C(=O)/C=C(\O)c1ccccc1[N+](=O)[O-] 100771946 FDFSBQKMBHGVHV-YVMONPNESA-N 237.167 1.147 30 1 BDEF CN1Cc2cnnn2-c2ccccc2[C@@H]1C#N 61942529 LIFJDNKQUFWWDD-LBPRGKRZSA-N 225.255 1.277 30 3 BDEF CC(=O)C1=CCCN(NC(=O)c2ccccc2)C1 26018679 HWKKDOCTVVNNDC-UHFFFAOYSA-N 244.294 1.553 30 1 BDEF C[C@@H]1CC(=O)NC2=C1C(=O)c1ccccc1C2=O 2356522424 GUGAYDAFAMUMGV-SSDOTTSWSA-N 241.246 1.476 30 1 BDEF C[C@@H]1C(=O)C=C2C=C3C(=O)C(C)(C)C[C@@]3(O)[C@@]21C 2356609170 QGNVEKYDTQENAF-BKQRNIBNSA-N 246.306 1.808 30 1 BDEF CC1=CC(=O)[C@@H]2C(O)=CC(O)=C(Cl)[C@H]2O1 2356688434 AEMYCMRXLHEPGK-SCZZXKLOSA-N 228.631 1.938 30 1 BDEF O=C(NO)c1ccc(-c2ncccn2)s1 34146267 NVGSUEHQPPNLDY-UHFFFAOYSA-N 221.241 1.324 30 1 BDEF C=C1OC(=O)c2c(O)cc(OC)cc2[C@@]1(C)O 2356326088 UAXBDVNUMIDGTI-LBPRGKRZSA-N 236.223 1.292 30 1 BDEF C#C[C@@H](C)ON=C1C[C@@H]2CC[C@@H](C1)N2C 100871412 YKHUDEZNZSKVOC-USWWRNFRSA-N 206.289 1.637 30 1 BDEF C[S+](C)CCC(=O)Nc1ccccc1 27077603 XXBHPZBMLNTPMG-UHFFFAOYSA-O 210.322 1.893 30 1 BDEF C=C(CO)C1=CC(=O)C2=C([C@H](C)CCC2)[C@]1(C)O 2356486247 KTAUEZOOIYXGEH-RFAUZJTJSA-N 248.322 1.912 30 1 BDEF C#C[C@@H]1CC[C@]2(C)C=CC(=O)[C@@H](O)[C@@H]2C1 2356667120 INOURXIGBDPGBS-RSLMWUCJSA-N 204.269 1.542 30 1 BDEF O=c1cc(/C=N/O)[nH]c(-c2ccccn2)c1 72179614 XLFYSDMKBLTHTJ-NTUHNPAUSA-N 215.212 1.245 30 1 BDEF in-vitro CC1=C2CC[C@]2(C)[C@]23OC[C@](C)(C[C@@H]2C1=O)[C@@H]3O 137638798 LQLVTOGQDRMKGZ-BFYSQQLMSA-N 248.322 1.842 30 1 BDEF CN1C=CC(=C2C=CC(=O)C(O)=C2)C=C1 377472655 AOYWNCQZPODKJM-UHFFFAOYSA-N 201.225 1.837 30 1 BDEF CC=CCC[C@H](O)C1=C(C)C(=O)[C@@H](C)[C@@H]1O 2356417024 NNFSMOMURYVYPN-NRUUGDAUSA-N 224.300 1.600 30 1 BDEF N#CCc1nnc(NC(=O)c2ccccc2)o1 82157822 ORMAMJSAAHCTPI-UHFFFAOYSA-N 228.211 1.388 30 1 BDEF COc1ccc2c(c1)/C(=N/NC(N)=S)CCC2 92390466 NGIIRWGCDGUKFT-SDNWHVSQSA-N 249.339 1.569 30 1 BDEF C#CCOC1=NO[C@@]2(C1)C[C@@H]1CC[C@H](C2)N1C 103040772 ZZMKLRVLJSLIKW-PTEHBNRSSA-N 234.299 1.365 30 1 BDEF C=C(C)[C@@]1(C2=NCCN2)COc2ccccc2O1 26003400 NWQNAHNOSRIILV-CQSZACIVSA-N 244.294 1.774 30 1 BDEF CCO[P@@]1(=O)N/C(=N/C#N)N(C)C1(C)C 102953175 UNZXIRGVUSODFR-OAHLLOKOSA-N 230.208 1.324 30 1 BDEF O=C1C=CC(Br)=C/C1=C1\C=CNN1 103918555 WAHULEHSSFNFQX-FPLPWBNLSA-N 239.072 1.280 30 3 BDEF CC#CC#CC=C1O[C@]2(CCCO2)[C@@H]2O[C@H]12 2356421226 CNMPUOPTBQERPR-JHJVBQTASA-N 216.236 1.201 30 1 BDEF Cc1nc2c(o1)CCN(c1ncccc1C#N)C2 64541019 FUOUDCWJNKZBMQ-UHFFFAOYSA-N 240.266 1.812 30 1 BDEF C=C(CN(C)C)c1nc2ccc(OC)nc2[nH]1 587190566 LGHIQCFEFZWSND-UHFFFAOYSA-N 232.287 1.541 30 1 BDEF C#CCOc1ccc2c(c1)OS(=O)(=O)C=C2 1857579729 HNKJSUKNMWQSDT-UHFFFAOYSA-N 236.248 1.392 30 1 BDEF N#Cc1cc2c(Nc3ccncc3)ncnn2c1 299834081 TXDAGJCPRVBGNZ-UHFFFAOYSA-N 236.238 1.740 30 1 BDEF CO[C@H]1/C(=C\C(C)=O)c2ccccc2N1C(C)=O 17188299 QNRGEYUNYRZINQ-UNJUUPHPSA-N 245.278 1.998 30 1 BDEF COC1=CC(=O)c2c(c(C)c(C)n2C)C1=O 13556131 CAPYHETYPNANLX-UHFFFAOYSA-N 219.240 1.551 30 1 BDEF CC[C@H](C)C(=O)N(O)[C@H](C(=O)NO)[C@H](C)CC 2356744361 YRAPZWHYRUKISZ-VGMNWLOBSA-N 246.307 1.170 30 1 BDEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1[C@@H](O)C=C(C)[C@H]21 238731345 CNZFXMFZSSKXQC-HPCHECBXSA-N 246.306 1.987 30 1 BDEF C=CC[C@@]1(C)SC(NC(C)=O)=NN1C(C)=O 1857648605 RLASNGIWUJREPC-SNVBAGLBSA-N 241.316 1.281 30 1 BDEF C/C(=N/N=C1NC(=O)CS1)c1ccncc1 1857753664 PXQSRKXXQZJTGD-QPEQYQDCSA-N 234.284 1.025 30 1 BDEF COc1cccc(C#CC[N+](C)(C)C)c1 1772589501 SAHGJGVJKYETNO-UHFFFAOYSA-N 204.293 1.753 30 1 BDEF CCOC(=O)[C@@](C)(CC(C)C)C(=O)NO 13780627 NZVNWWNLDSMXQI-JTQLQIEISA-N 217.265 1.107 30 1 BDEF N#Cc1c(S)nc(NN)c2c1CCCC2 66078342 JXRHJHAKAVSHSB-UHFFFAOYSA-N 220.301 1.406 30 1 BDEF C=C[C@@H](O)[C@@H]1OCC(/C=C/CCC)=C1C(=O)O 72110287 AXKRXBDIECXYJX-ZUOHBJSBSA-N 238.283 1.670 30 1 BDEF CC(C)C(=O)O/N=C/c1ccc(O)cc1 40616197 RIXITGHITYVJDN-KPKJPENVSA-N 207.229 1.925 30 1 BDEF C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@H]12 85856778 YNKRYYFPKLHACH-MEBFFEOJSA-N 246.306 1.987 30 1 BDEF CC#Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587953513 LRFCYGUNRZZOEA-UHFFFAOYSA-N 236.252 1.181 30 1 BDEF N#Cc1ncc(-c2nc3cc[nH]c(=N)c3[nH]2)s1 587021299 HELCCDLMXMXTQA-UHFFFAOYSA-N 242.267 1.366 30 1 BDEF O=C(CCC(=O)c1ccc(Cl)cc1)NO 5579251 BAARMQOOWCKTLC-UHFFFAOYSA-N 227.647 1.808 30 1 BDEF C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N(C)O 28103578 LSIAYBXAIDVLLZ-ZETCQYMHSA-N 240.215 1.210 30 1 BDEF C#CCC#CCN/N=C/Cc1ccccc1 44351119 JQPRJXLCYRMKQJ-DTQAZKPQSA-N 210.280 1.831 30 1 BDEF CO[C@]1(C)C2=CC(=O)CC[C@@]2(C)CC[C@H]1O 238787470 SRKDJKQFLUBOPR-FRRDWIJNSA-N 224.300 1.842 30 1 BDEF C#CCC1=C(O)C(=O)c2ccccc2C1=O 2178319821 AYWIMFFBBQLWTN-UHFFFAOYSA-N 212.204 1.901 30 1 BDEF CC1=C(O)C(=O)c2c(ccc(O)c2O)C1=O 14815160 WFQKUYOFSQOXMH-UHFFFAOYSA-N 220.180 1.309 30 1 BDEF C=C(C)N1CCn2c(=O)[nH]c3cccc(c32)C1 101644645 VNNMGARTVOFMSK-UHFFFAOYSA-N 229.283 1.679 30 1 BDEF N#Cc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1 1772584547 TUSBRFNYOIATEB-SECBINFHSA-N 239.234 1.170 30 1 BDEF CC1=CCCC[C@H]1[C@H]1O[C@H](CO)C=CC1=O 27764738 FCEWXOJDKGXKHN-DMDPSCGWSA-N 222.284 1.618 30 1 BDEF CC[C@H](O)C#CC#CC=C[C@H]1CCCCO1 2356667286 UYLHCUVJHXMJIO-KBPBESRZSA-N 218.296 1.889 30 1 BDEF Cc1ccc(C)c(S(=O)(=O)[C@@H]2CO2)c1 96923574 QXBFVBNCHWHXBP-SNVBAGLBSA-N 212.270 1.433 30 1 BDEF CCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1CO 1857596394 WMLUUEQUFVFBGR-DGCLKSJQSA-N 226.316 1.825 30 1 BDEF N#Cc1cc2nc([C@H]3CCOC3)[nH]c2cc1C#N 586912501 UUBTXDRERYSCEA-QMMMGPOBSA-N 238.250 1.810 30 1 BDEF O=C(O/N=C/c1ccccc1)N1CCOCC1 6529062 AFSITURRHJYXIQ-JLHYYAGUSA-N 234.255 1.489 30 1 BDEF C=C1C[C@H]([C@@H](O)c2ccccc2)OC1=O 28474919 SUHPYVRPWRNIIZ-MNOVXSKESA-N 204.225 1.592 30 1 BDEF C=C[C@H](O)C#CC#CC=C[C@H]1CCCCO1 2356756534 MIVJWRRWBGYYDS-KBPBESRZSA-N 216.280 1.665 30 1 BDEF CS/C(S)=N/CCCC[S@](C)=O 28130142 SNJJPZNVUIICCU-GFCCVEGCSA-N 225.404 1.794 30 1 BDEF O=[S@]1NC(Cc2cccc(Cl)c2)=NO1 34489279 FJJUCOQZCYGPMU-AWEZNQCLSA-N 230.676 1.395 30 1 BDEF CN[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O 34615714 MVBSFUUFESFAGD-RYUDHWBXSA-N 232.283 1.351 30 1 BDEF C=C1C[C@@H]2C[C@@H](C)C[C@@H](O)[C@]2(CCCN)[C@@H]1O 5812824 PHZPENDKWOXXAB-RHZHCTOVSA-N 239.359 1.440 30 1 BDEF CSc1ccc(/C=N/Nc2nncn2N)cc1 12470968 PYINOPZCOIHBMD-WUXMJOGZSA-N 248.315 1.160 30 1 BDEF C[C@H]1[C@@H](O)C2=C(C(=O)[C@H](C)C2)[C@]2(C)CC[C@]12O 2356723084 YEHALDXEWXZEQB-ZLMZMPOKSA-N 236.311 1.434 30 1 BDEF C=CC#CC#CC=C(C#CC#CC)[S@](C)=O 2356748460 HDLFDRNEHPOIHC-INIZCTEOSA-N 226.300 1.468 30 1 BDEF CCOC(=O)[C@H]1O[C@@H]1CCc1ccccc1 36439101 PHELCGTVGDUBTE-NEPJUHHUSA-N 220.268 1.950 30 1 BDEF CCCNC/C(=N\O)c1ccc(OC)cc1 72102253 BENFQQTUAAXVOZ-WYMLVPIESA-N 222.288 1.873 30 1 BDEF CC(=O)C1=C[C@H](O)[C@]2(C)CCC[C@](C)(O)[C@H]2C1 238772848 WRNYMVWAPLPFJG-FQUUOJAGSA-N 238.327 1.824 30 1 BDEF C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]2C(CO)=CC[C@H]12 257620990 XIKLPPAERLRBPO-AAVRWANBSA-N 246.306 1.989 30 1 BDEF endogenous,in-man CCC(=O)/C(=N/Nc1ccccc1)C(=O)OC 163543 UUXZGXLFFAGILM-KAMYIIQDSA-N 234.255 1.607 30 1 BDEF C#CCCON=C1C[C@@H]2CC[C@H](C1)N2C 13780853 ZCLISQUOMJQNHZ-TXEJJXNPSA-N 206.289 1.639 30 1 BDEF C[C@H]1CN(/C=C/C(=O)C(F)(F)F)C[C@H](C)O1 5259611 DVMRBQDLPRTVAL-HENSLRDNSA-N 237.221 1.741 30 3 BDEF Cc1ccccc1Nc1ncc(C#N)c(N)n1 159837 COKBKFSTDQZKEH-UHFFFAOYSA-N 225.255 1.983 30 3 BDEF O=C(O)C1=CC(=O)[C@@]2(CCC=C3C=CC=C[C@@H]32)O1 40812480 CTWVXOOIYCCNFK-HZMBPMFUSA-N 244.246 1.755 30 1 BDEF CC(=O)C=C[C@@H]1[C@@H]2CCC(=O)[C@@H]3OC(=O)[C@]1(C)[C@@H]23 2356332042 ZRZROQUVFFSYRO-MFRQRWLDSA-N 248.278 1.288 30 1 BDEF C=C(CO)C1=C[C@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C 2356387040 FGPPAGZHXQKUFY-ZBINZKHDSA-N 248.322 1.768 30 1 BDEF C/N=C(\NC#N)N(C)Cc1ccc(Cl)nc1 34006280 XWFQEFWALTZDKW-UHFFFAOYSA-N 237.694 1.223 30 1 BDEF C=C(CN(C)C)c1nc2c(C)ccnc2[nH]1 587190886 PMCDTZMUSQTBTQ-UHFFFAOYSA-N 216.288 1.841 30 1 BDEF N#Cc1nc2nc(C=C3CCC3)[nH]c2nc1C#N 587965881 ZNEGXIFTAGYKSG-UHFFFAOYSA-N 236.238 1.664 30 1 BDEF C[C@H]1C(C#N)(C#N)[C@]2(C#N)C(=N)O[C@]1(C)O[C@H]2C 169294434 JVTPPBDUXQMTCU-SZDPWXCGSA-N 244.254 1.308 30 1 BDEF C(=NNC1=NCCN1)c1ccnc2ccccc12 17175135 VNMIEIYSZTVQEP-UHFFFAOYSA-N 239.282 1.118 30 3 BDEF COC(=O)/N=C1\N[C@H](c2ccccc2)CCN1C 27751502 OUQCCABEDUETRU-NSHDSACASA-N 247.298 1.775 30 1 BDEF C=CC[C@@](C)(N)c1nc2ccnc(OC)c2[nH]1 587257417 AEFMEHBMWZMIKF-GFCCVEGCSA-N 232.287 1.717 30 1 BDEF O=C1/C(=C/c2cnc[nH]2)Oc2cc(O)cc(O)c21 169340035 VHSUSVMTDIKXFG-LAFDYMOFSA-N 244.206 1.437 30 1 BDEF Nc1cc[n+](CC(=O)c2ccccc2)cc1 2923791 YLDLCYKBJSTLDH-UHFFFAOYSA-O 213.260 1.439 30 3 BDEF C#CCOC(=O)c1ccc(OC(C)=O)cc1 1651473 CYUDZBMZQLGPOB-UHFFFAOYSA-N 218.208 1.402 30 1 BDEF N#Cc1nc(C2SCCCS2)oc1N 1652431 LNBXRKMFFMQZKG-UHFFFAOYSA-N 227.314 1.997 30 1 BDEF C[C@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@H]3C[C@H]21 2356444372 SYDJHDXQRFDVPK-JXMGNPHCSA-N 234.295 1.965 30 1 BDEF CC(=O)C=C[C@]12C[C@H](O)CC(C)(C)[C@@]1(C)O2 2356523315 MZHJRRDOKVPCKJ-RTXFEEFZSA-N 224.300 1.840 30 1 BDEF O/N=C/c1ccc[n+](Cc2ccccc2)c1 40845219 RZBONAWOIVESKA-NTEUORMPSA-O 213.260 1.831 30 1 BDEF C=C1[C@@H](O)C[C@H]2[C@H](OC(C)=O)[C@@H]1C2(C)C 238783294 DHNXYOINNMTNLA-MMWGEVLESA-N 210.273 1.511 30 1 BDEF C=C(C(=O)O)[C@H](CCCCC(C)=O)C(=O)O 2356327783 IGSGZWAWTKVRCR-VIFPVBQESA-N 228.244 1.477 30 1 BDEF CC[C@@H]1Oc2ccc(F)cc2N(O)C1=O 103221046 GCHHILUFDJMNNE-QMMMGPOBSA-N 211.192 1.719 30 1 BDEF CO/C(O)=C1/C(=O)CC[C@@H]2CCC[C@H]1N2C 100786303 IKTURBPPBUKHMG-QQDSHXOPSA-N 225.288 1.618 30 1 BDEF C=C(C)COCN1C=CN(C)/C1=C\N=O 136890348 OWYNUISSNVSYSX-UXBLZVDNSA-N 209.249 1.821 30 1 BDEF CC1(C)C=CC(=O)[C@H]2[C@@H]1CC=C1CO[C@H](O)[C@@H]12 230084462 RBUVATMDYDGAJH-SYEHKZFSSA-N 234.295 1.679 30 1 BDEF endogenous,in-man COC(=O)[C@H]1CCC[C@H]2C(CO)=C(C)C(=O)[C@@H]12 17221244 PRBDOAIFHXDNOT-ATZCPNFKSA-N 238.283 1.083 30 1 BDEF C=CCN/C(S)=N/N=C(\C)c1cccnn1 26974969 MVKWSSXWTAEWKQ-MDWZMJQESA-N 235.316 1.262 30 1 BDEF C=C1C(=O)O[C@@H]2C[C@]3(C)C=CC(=O)C=C3C[C@@H]12 2356579471 CZHWYUJICFFNDV-SCRDCRAPSA-N 230.263 1.950 30 1 BDEF CCCCCC#Cc1cnc(O)nc1N 653747450 WVYPSQRBGVPXOM-UHFFFAOYSA-N 205.261 1.696 30 1 BDEF C=C(CO)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C 1857633536 ZLWMXKXCYUUHDB-COLVAYQJSA-N 248.322 1.768 30 1 BDEF N/C(=N\Nc1ccc(Cl)cc1)c1cnccn1 6018068 RDCPRUPOXJDSNW-UHFFFAOYSA-N 247.689 1.862 30 1 BDEF O=C1NC(=O)/C(=C/c2ccc(CCS)cc2)N1 169320885 GFGXSDOEDNBTLQ-YFHOEESVSA-N 248.307 1.339 30 1 BDEF C=CCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21 103224160 WZISTPRGDPHEAE-UKRRQHHQSA-N 245.322 1.746 30 1 BDEF CC=CC1=C(C=CC)C(=O)[C@@]2(C1)C[C@H](O)C(=O)O2 2356326473 XEMRXEYFLUVEGM-SMDDNHRTSA-N 248.278 1.455 30 1 BDEF CC(=O)N1C[C@H]2C[C@]23C1=CC(=O)c1ccccc13 100813923 XVAZJMCVSMPUIG-BMIGLBTASA-N 239.274 1.887 30 1 BDEF O=C(O)C1=Cc2cc(Cl)ccc2CC1=O 27199365 QRIIYZXQMOYHAI-UHFFFAOYSA-N 222.627 1.933 30 1 BDEF CC(=O)OCC=C(C)C[C@H](O)[C@H]1OC1(C)C 2356540360 VIRAALBXKLBMBA-WDEREUQCSA-N 228.288 1.424 30 1 BDEF C=C[C@H](CCC)OC[n+]1ccn(C)c1/C=N/O 27558583 ACQLIUULVWVTAM-LLVKDONJSA-O 238.311 1.450 30 1 BDEF CC1=C/C(=C\C#CCCO)C(=O)[C@@](C)(O)C12CC2 25981144 GWJFWCGUPAEUGD-TZWLIRKLSA-N 246.306 1.359 30 1 BDEF COC(=O)N(C)COc1ccc(C#N)cc1 40566921 TZYHWMJLHBIDRI-UHFFFAOYSA-N 220.228 1.593 30 1 BDEF COc1ccc(NN=C2C(=O)CCC2=O)cc1 1616633 IMQPPHHJYWYSNC-UHFFFAOYSA-N 232.239 1.395 30 1 BDEF CCOC(=O)[C@@H]1O[C@@]12CCCC[C@@H]2CN(C)C 2356641150 FOCNSLPMGFJBRL-NTZNESFSSA-N 241.331 1.439 30 1 BDEF N#Cc1cncc(C#Cc2cccc(CO)n2)c1 84687984 AORKAQCDGHWTHW-UHFFFAOYSA-N 235.246 1.240 30 1 BDEF COC1=CC(=O)c2sc(C)cc2C1=O 96923214 OEIJMLHNVHTPSD-UHFFFAOYSA-N 208.238 1.966 30 1 BDEF N#C[C@]1(c2cccnc2)CCCC[S@]1=O 13651020 TXRWGWPQFPQOQG-NHYWBVRUSA-N 220.297 1.733 30 1 BDEF CCCC[C@@H](O)C1=CC(=O)C=C(OC)C1=O 44305262 QEYTVHCFIMCNLT-SNVBAGLBSA-N 224.256 1.146 30 1 BDEF CC#Cc1nc2c(nc1C#N)C(=O)c1ccccc1-2 1857615159 DLOXUKUJBVPVBY-UHFFFAOYSA-N 245.241 1.931 30 1 BDEF O=Cc1cc(C#Cc2ccccn2)ccc1O 201316793 XPAKEXBFVQHTBI-UHFFFAOYSA-N 223.231 2.000 30 1 BDEF N#C[C@@H]1CCCN1C(=O)CN[C@@H]1C[C@H]2CC[C@@H]1C2 26670741 SEENGFNRFCKZST-QNWHQSFQSA-N 247.342 1.279 30 1 BDEF O[C@H]1CCO[C@H]1C=CC#Cc1cccs1 2356383942 FZKIQJAZPLGQIC-RYUDHWBXSA-N 220.293 1.806 30 1 BDEF CC1(C)C[C@@H]2C(=O)C[C@H](O)[C@@H]3O[C@@]3(C)CC[C@@H]21 2356554916 BREAOXGMXUZHFR-WEQADFRESA-N 238.327 1.920 30 1 BDEF CN1CNc2cc(/C=C/C(=O)NO)ccc21 142264509 RZTXYPVRZUAXEW-HWKANZROSA-N 219.244 1.024 30 1 BDEF N#Cc1cccc2nc(COCC(=O)O)[nH]c12 587562987 KPINZANSMYOSFK-UHFFFAOYSA-N 231.211 1.036 30 1 BDEF N#C[C@@H]1CCN(c2cccc3ncnn23)C1 1772604283 PEJJTFLGUAKSSA-VIFPVBQESA-N 213.244 1.079 30 1 BDEF N#Cc1ncnc2c1ncn2Cc1ccccc1 6581118 HQXMFZSLTNSVRR-UHFFFAOYSA-N 235.250 1.746 30 1 BDEF CC(C)[C@@H]1CCC(=O)C2=C1[C@H](O)[C@](C)(O)CC2 26293293 SZSSWPDHIZIMCT-QCZZGDTMSA-N 238.327 1.824 30 1 BDEF biogenic,in-vitro CN(O)/C=C\C(=O)c1ccc([N+](=O)[O-])cc1 27327699 QIOPCDHQPBQNDT-SREVYHEPSA-N 222.200 1.612 30 1 BDEF CC(C)=CC(=O)NC1=CC(=O)[C@@]2(C)C=C[C@@H](C)N12 2356451014 ROJUVFLOAXACGZ-QMTHXVAHSA-N 246.310 1.512 30 1 BDEF N#Cc1c(O)nc(N)nc1C1=CC=CCC1=S 42922478 COTQWQXTQRFXJZ-UHFFFAOYSA-N 244.279 1.349 30 1 BDEF CCCCOc1ccccc1C(=O)NO 96935469 FKKRLCLPENUECF-UHFFFAOYSA-N 209.245 1.985 30 1 BDEF O=C1C=C(c2cccc([N+](=O)[O-])c2)C(=O)C=C1O 66080300 HOBVJVODWUZXFG-UHFFFAOYSA-N 245.190 1.572 30 1 BDEF C=C1OC(=O)[C@@]2([C@@H]1O)[C@H](C=CC)C=CC(=O)[C@@H]2C 2356553854 FKIUQPYNRLYPTA-NVBBAKCQSA-N 248.278 1.372 30 1 BDEF O=C1C(=O)c2ccccc2C2=C1CCCO2 96932804 ZDWXWLXOJVWCBK-UHFFFAOYSA-N 214.220 1.974 30 1 BDEF COc1ccc(NC(=O)C[S+](C)C)cc1 299825386 XXXKKBRNKRYLNS-UHFFFAOYSA-O 226.321 1.512 30 1 BDEF N#C/N=C/N=C(\N)N/N=C/c1ccc(Cl)cc1 103190419 JHGIPZUFWHVKAK-FZSIALSZSA-N 248.677 1.088 30 1 BDEF O=C1C[C@@H](c2ccco2)C2=C1NCCC2 100783293 ORZSZFCROJSVII-SECBINFHSA-N 203.241 1.974 30 1 BDEF endogenous,in-man CCOc1noc2c1C[S@+](C)CC2 28761111 RKFZZNAAZDCIJK-ZDUSSCGKSA-N 200.283 1.378 30 1 BDEF Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](N)C1 8623902 DSMKPEQPOUJHPA-VXGBXAGGSA-N 230.315 1.784 30 1 BDEF biogenic CC(=O)OCC=CC#CC#Cc1cccc(O)c1 2356548972 MMOVXOSWCFTDFC-UHFFFAOYSA-N 240.258 1.866 30 1 BDEF CCOC(=O)C1=CN(C(C)C)CCC1=O 61942783 PULPJMOAOBJWAS-UHFFFAOYSA-N 211.261 1.117 30 3 BDEF C[C@@H]1C[C@@H](O)C2=C(C1=O)[C@](C)(CO)CC2(C)C 2356849818 PYIUMRGNHPBYDI-NUPCCRGMSA-N 238.327 1.681 30 1 BDEF CC#Cc1nc2ccc(OCCN(C)C)cc2[nH]1 587952667 ADVDGBIVWNULPB-UHFFFAOYSA-N 243.310 1.875 30 1 BDEF CC(=O)/C=C/c1cnc(C)c(O)c1CO 1857764887 DXIFICKZJVSZGH-ONEGZZNKSA-N 207.229 1.190 30 1 BDEF CC[C@@H](C)[C@H](N)C(=O)N1CCC[C@@]1(C)C#N 26664579 FPVLYHRLWKMPCD-SCVCMEIPSA-N 223.320 1.264 30 1 BDEF CC(=O)[C@]12C[C@@H]3CC[C@H](O)[C@H](C)[C@]3(C)[C@H]1O2 257442800 IDTQMVOQRHWPMV-CDLUHKALSA-N 224.300 1.530 30 1 BDEF endogenous,in-man N#Cc1ccc2[nH]c(-c3nonc3N)nc2c1 299867396 XXHBNBJXGFWHPY-UHFFFAOYSA-N 226.199 1.067 30 1 BDEF C[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2CC1=NO 2356387753 GVGDWNOUJIJYIR-ARDNSNSESA-N 201.222 1.103 30 1 BDEF CC1=CC(=O)[C@@H]2C(O)=CC(O)=C(Cl)[C@@H]2O1 2356688433 AEMYCMRXLHEPGK-PSASIEDQSA-N 228.631 1.938 30 1 BDEF N#Cc1cc(-c2nc3ncc[nH]c-3n2)ccc1O 587189166 ZVNFDSDDYORKBD-UHFFFAOYSA-N 237.222 1.549 30 1 BDEF CC(/C=C/c1cnc([N+](=O)[O-])n1C)=N\N(C)C 169324508 QRYPZQHQHIFVRL-DOQHAEMYSA-N 237.263 1.279 30 1 BDEF C#CCNC1=C(Cl)C(=O)c2ncccc2C1=O 1857589536 FFWSNVDDZJUOQH-UHFFFAOYSA-N 246.653 1.134 30 1 BDEF CCC(C)(C)[C@@H](N)C(=O)N1[C@H]2C[C@@H]2C[C@@H]1C#N 101373754 APAZYVZBHAXPLE-VLEAKVRGSA-N 235.331 1.263 30 1 BDEF CCC1=C[C@H](C)[C@@H]2C(=O)C=CC(=O)[C@@H]2[C@H]1O 2356415409 KOJGQCKRPHCKMA-GZFGJDTESA-N 220.268 1.274 30 1 BDEF O=C1[C@@H](c2ccccc2)[C@@H]2C=C[C@@H](C2)N1O 105157823 RIMKUYAISOWOOS-WOPDTQHZSA-N 215.252 1.946 30 1 BDEF C=C[C@@H]1OC(c2ccc(OC)cc2)=N[C@H]1CO 28386216 NXVZHPLWCQGDFD-RYUDHWBXSA-N 233.267 1.388 30 1 BDEF C#C[C@H](C)OCN1C=CN(C)C1=CN=O 1857571658 XDTYPQHSQPGVQE-VIFPVBQESA-N 207.233 1.266 30 1 BDEF O/N=C/c1cccc[n+]1Cc1ccccc1 5352805 XUFIVYXNMKNXSC-UHFFFAOYSA-O 213.260 1.831 30 1 BDEF IC#CCn1cccn1 27638638 PJJPOYUKTJMCKR-UHFFFAOYSA-N 232.024 1.279 30 1 BDEF C[C@H](O)CC[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 2356698440 WKUWYEDRZUFTNQ-XRRVDJEJSA-N 228.332 1.856 30 1 BDEF CC=CC=CC=CC(=O)[C@@H](C)[C@@H](O)CCO 2356785520 AHQBPWBTLZUYGY-YPMHNXCESA-N 224.300 1.623 30 1 BDEF Cc1csc([C@@]2(C)OC(C(=O)O)=CC2=O)c1 34409432 IGVRQQOEOAUGSS-NSHDSACASA-N 238.264 1.840 30 1 BDEF C#CCN/N=C/Cc1cccc(OC)c1 40980603 UAGAEUUXUYRFFP-NTEUORMPSA-N 202.257 1.446 30 1 BDEF N#Cc1ccc(-c2c[nH]c(=O)c(O)c2)cc1 96940250 JMTHBMCKXZQZAV-UHFFFAOYSA-N 212.208 1.619 30 1 BDEF COC(=O)/C=C/C(=O)c1ccccc1OC 1857569463 DJAHJCWACUSPJN-BQYQJAHWSA-N 220.224 1.607 30 1 BDEF CC(=O)c1ccc2c(c1O)C[C@H]([C@@]1(C)CO1)O2 103286188 UAVACTVIORNYBH-DGCLKSJQSA-N 234.251 1.687 30 1 BDEF N=C(N)c1ccc(/C=N/O[C@H]2CCCCO2)cc1 58638994 WEPKQSGLGGDMSU-RGZVIEDOSA-N 247.298 1.848 30 1 BDEF in-vitro COc1ccc2c(c1)[C@@](O)(CC/N=C(\C)O)[CH]N2 100830913 SQNQBXWYHXYLQX-CYBMUJFWSA-N 249.290 1.837 30 1 BDEF in-man COC1=C(C)C(=O)c2cn(C)cc2C1=O 1630070 PJDGYSDUUGRCMJ-UHFFFAOYSA-N 205.213 1.325 30 1 BDEF biogenic O=C1Cc2cc(-c3ccoc3)ccc2C(=O)N1O 73198948 WXJPJABOAVPBIW-UHFFFAOYSA-N 243.218 1.861 30 1 BDEF C=CCNC(=O)C(C)(C)[C@H](O)Cc1ccccc1 40896666 IMECDISASFJTLI-CYBMUJFWSA-N 247.338 1.918 30 1 BDEF N=C(N)N/N=C\C(O)=N/c1ccc(Cl)cc1 95616679 BIHJZKVZHYGANN-ACAGNQJTSA-N 239.666 1.397 30 1 BDEF CC[C@H](/N=C/c1ccc(O)cc1)C(=O)OC 26484407 YHYDAMJJXAHERS-ZWSXMNCCSA-N 221.256 1.763 30 1 BDEF C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N(C)O 28103572 LSIAYBXAIDVLLZ-SSDOTTSWSA-N 240.215 1.210 30 1 BDEF CCCCC[C@]1(OC)C[C@@H]2O[C@@H]2C(=O)O1 2356719049 NINCXQRSQVSCLG-ATZCPNFKSA-N 214.261 1.624 30 1 BDEF CO[C@]12CC[C@](C)(O)C1=CC(=O)CC[C@@H]2C 2356792830 GVVSYYJXBAPSFU-XDTLVQLUSA-N 224.300 1.842 30 1 BDEF Cc1ccc(C)c(S(=O)(=O)[C@H]2CO2)c1 96923575 QXBFVBNCHWHXBP-JTQLQIEISA-N 212.270 1.433 30 1 BDEF O=C1C(NCCO)=Cc2cccc3cccc1c23 1857641104 YJIPYGUIFVJFHA-UHFFFAOYSA-N 239.274 1.959 30 1 BDEF C/C=C\C#CC#C/C=C/CC[C@H](O)CCO 14722141 XWNRAKHEEHWEDC-FFWPNVRASA-N 218.296 1.649 30 1 BDEF CCc1cccc(N/C(=N\O)c2nonc2N)c1 43150893 YMXAUCQWOGOEIL-UHFFFAOYSA-N 247.258 1.462 30 1 BDEF O=C1CCCN1CC#CC[S+]1CCCC1 29408141 SQWHQQSZBDNYFU-UHFFFAOYSA-N 224.349 1.024 30 1 BDEF COC1=CC(=O)c2[nH]c(SC)nc2C1=O 26282977 LICYKOHGASIRFZ-UHFFFAOYSA-N 224.241 1.041 30 1 BDEF C#CCOC(=O)C(C(F)(F)F)C(F)(F)F 3100049 FZWTWNFUHSAWMJ-UHFFFAOYSA-N 234.095 1.904 30 1 BDEF biogenic CC1(C)C=CC(=O)[C@H]2[C@@H]1CC=C1CO[C@@H](O)[C@@H]12 86032476 RBUVATMDYDGAJH-FTYKPCCVSA-N 234.295 1.679 30 1 BDEF endogenous,in-man N#Cc1csc(C(=O)Nc2cccc(F)n2)n1 653790496 QIDACEYNLFNNAX-UHFFFAOYSA-N 248.242 1.801 30 1 BDEF O=C1C=C(c2ccccc2)O[C@@]12CCCNC2 26284756 GFTXNHDDVFPDKL-CQSZACIVSA-N 229.279 1.749 30 1 BDEF C#CCC#CCN/N=C/Cc1ccccc1OC 40828511 CUFJWYHZLKJFFM-GHRIWEEISA-N 240.306 1.840 30 1 BDEF COC1=C(Br)C(=O)[C@]2(C=C1)CO2 28652069 UTXGBUPHUQRSJQ-QMMMGPOBSA-N 231.045 1.147 30 1 BDEF CC(=N[C@H](C)CN)c1cc2ccccc2oc1=O 2356865009 WIPQPVVKYRRTJB-SECBINFHSA-N 244.294 1.949 30 1 BDEF C=C1C(O)=C(C(=O)[C@@H](C)CC)C(=O)O[C@H]1C 13461857 MBIXEABLQIFDCJ-XPUUQOCRSA-N 224.256 1.915 30 1 BDEF Cc1cc2c(cc1C)[n+]([O-])c(C#N)c(Cl)[n+]2[O-] 1653586 CCVAPSMYJNZZIL-UHFFFAOYSA-N 249.657 1.249 30 1 BDEF CC(C)(C)N/C(=N\C#N)NCc1cccnc1 33855192 DDZJTAKSPRHFFE-UHFFFAOYSA-N 231.303 1.396 30 1 BDEF O=C1C2=C(C(=O)c3ccccc31)[C@@H](O)OCC2 38589313 IQTZULUTJSWUHF-ZDUSSCGKSA-N 230.219 1.101 30 1 BDEF COc1cccc2c1C(=O)C(C(C)=O)=C(C)C2=O 141623629 WGYWABIRFNONIR-UHFFFAOYSA-N 244.246 1.980 30 1 BDEF CN(C)CC/N=C/c1c(O)[nH]c2ccccc12 103531922 STLSRSLTBDGXOP-NTEUORMPSA-N 231.299 1.854 30 1 BDEF C/C(=N\NC[C@@H](C)c1ccccc1)C(=O)O 29221659 BICIJNIFNFRXNR-QFPXSISXSA-N 220.272 1.840 30 1 BDEF O=C(CNc1ccc(Cl)cc1Cl)NO 1857632958 SJVFJYMJUARESM-UHFFFAOYSA-N 235.070 1.911 30 1 BDEF CC1=CC(=O)CC(C)(C)[C@]1(O)C=C[C@@H](C)CO 2356416432 TUISJWKFCHTLAN-YGRLFVJLSA-N 238.327 1.847 30 1 BDEF C=C1C[C@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 2356426159 XVIOYKZTOANCOQ-HXEBITFNSA-N 236.311 1.901 30 1 BDEF CC#CC#CC=C1C=C[C@]2(CC[C@@H](CO)O2)O1 2356477097 OTZIRJKMHYBEPT-KBPBESRZSA-N 230.263 1.351 30 1 BDEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C1CC1 2356756900 AIRDILMLGBQPGE-KGYLQXTDSA-N 234.343 1.409 30 1 BDEF C#Cc1cc2nsnc2cc1[N+](=O)[O-] 1857761039 KUBCKUYRLUNDHC-UHFFFAOYSA-N 205.198 1.581 30 1 BDEF C#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCC1 14948388 WLGYZHSSENEZRE-AVGNSLFASA-N 245.326 1.020 30 1 BDEF C=CCN1CCC=C(c2ncns2)C1 103275019 QEAMGRRNTZXZDZ-UHFFFAOYSA-N 207.302 1.813 30 1 BDEF CCCCCC(=O)NC1=CC(=O)[C@@H]2CCCN12 2356715844 UBNNPLDHPRBMNV-JTQLQIEISA-N 236.315 1.571 30 1 BDEF N#Cc1cc(O)cc(-c2nc3ncc[nH]c-3n2)c1 587190316 HRLVZWONKCPXFJ-UHFFFAOYSA-N 237.222 1.549 30 1 BDEF COC(O)=C1C(=O)CCCCC=C1C(=O)O 1857743064 SAJVYJZSIMLQSZ-UHFFFAOYSA-N 226.228 1.557 30 1 BDEF N#C[C@H](C(=O)Nc1ccc(O)cc1)C(=O)C1CC1 169714954 GOUFPFWHXUHOKP-NSHDSACASA-N 244.250 1.450 30 1 BDEF O=C1C2=C(SCCN2)C2=NCCc3c[nH]c1c32 1857631636 NUSOEZFPTUYFNJ-UHFFFAOYSA-N 245.307 1.104 30 1 BDEF [N-]=[N+]=Nc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-] 34485805 ZSUXPQBYUUWJJN-UHFFFAOYSA-N 248.158 1.066 30 1 BDEF C=C[C@@](C)(O)C/C=C(\C)[C@H]1CCC(=O)O1 238764107 ZUFSTEWSEZJDOI-URGSKGIXSA-N 210.273 1.965 30 1 BDEF C=C1O[C@H](CCC)[C@@H](O)[C@@H](O)/C=C/CC[C@@H]1O 238768626 DCRHIJAXOYKBJJ-BFMXFTRESA-N 242.315 1.118 30 1 BDEF N#Cc1nc2c(nc1C#N)-c1ccccc1C2 1857554239 AYPAAFXUDFADHS-UHFFFAOYSA-N 218.219 1.791 30 1 BDEF Nc1[nH]c(=O)sc1C=C1C=CC(=O)C=C1 13120466 HEEBMLYSQGUTGX-UHFFFAOYSA-N 220.253 1.097 30 3 BDEF CCC[C@@H](CC)OC[n+]1ccn(C)c1/C=N/O 27557812 UKWOTEFPMKWCEL-LLVKDONJSA-O 240.327 1.674 30 1 BDEF CSCCCC[C@@H](C(=O)O)[N+](=O)[O-] 64624896 XPYLLRVYSBUBDT-LURJTMIESA-N 207.251 1.250 30 1 BDEF in-vitro CCC[C@@H]1O[C@H]1c1cc(OC)cc(=O)o1 2356715193 FPVKJUGUZIMQFF-GZMMTYOYSA-N 210.229 1.888 30 1 BDEF O=C1C[C@H](S)C(=O)N1c1ccc(F)c(F)c1 1911571814 ZRRHFNYFYYQRPE-QMMMGPOBSA-N 243.234 1.527 30 1 BDEF CC(=O)c1ccc(N2C(=O)C[C@H](S)C2=O)cc1 1911576403 CLSKRTVTNIYCQV-JTQLQIEISA-N 249.291 1.451 30 1 BDEF C#C[C@H](C)OCN1C=CN(C)/C1=C\N=O 136890577 XDTYPQHSQPGVQE-HZAKCSEPSA-N 207.233 1.266 30 1 BDEF CCOC(=O)[C@H]1O[C@H]1CCc1ccccc1 40466230 PHELCGTVGDUBTE-RYUDHWBXSA-N 220.268 1.950 30 1 BDEF COC(=O)/C=C/O[C@H](C#CC(=O)O)C(C)(C)C 49784743 BLSVFJQFAFNYRJ-FCZSHJHJSA-N 240.255 1.192 30 1 BDEF COc1cc2c(c3c1OCO3)CC(=O)C=C2 238776500 AATQUCDHLNOSHA-UHFFFAOYSA-N 218.208 1.562 30 1 BDEF C=C(CC(=O)Nc1cc(F)ccc1F)C(=O)O 1857552419 VHTZBPJLOMLOIM-UHFFFAOYSA-N 241.193 1.934 30 1 BDEF Cc1cc(=O)oc2c3c(ccc12)OCC3=NO 2356734659 HNFICSMJKHNUDK-UHFFFAOYSA-N 231.207 1.672 30 1 BDEF CO/N=C(/C1=CCCN(C)C1)C(F)F 27642122 UIOUMAAYGUNLRZ-WQLSENKSSA-N 204.220 1.516 30 1 BDEF CC(C)(C)NC[C@H](O)CO/N=C\C1CC1 28756459 VOHIPQMYFVAQPS-MBGMWABPSA-N 214.309 1.148 30 1 BDEF C=CCn1ncc2c(C)nc(CCC)n2c1=O 29409537 WVSPZOJKUZRYCI-UHFFFAOYSA-N 232.287 1.338 30 1 BDEF O/N=C(\Cn1ccnc1)c1ccccc1O 29129685 ZRANTTOVIGVJJZ-JLHYYAGUSA-N 217.228 1.467 30 1 BDEF OCCCC#CC#CC=C[C@H]1CCCCO1 2356516678 GBUUDUFXRLKDCA-AWEZNQCLSA-N 218.296 1.891 30 1 BDEF CCC1=CC(=O)[C@@]2(C)[C@H]1CC=C(CO)C[C@H]2O 2356717063 GFYHPKUYDFUKNL-SCRDCRAPSA-N 236.311 1.601 30 1 BDEF O=C(NO)[C@@H]1CSC(c2ccc(F)cc2)=N1 13474962 JJUGKEGJTMMWBZ-QMMMGPOBSA-N 240.259 1.193 30 1 BDEF COC(=O)C(=O)/C=C(\O)c1ccc(Cl)cc1 18166868 MZFJPAFGPHWXGR-TWGQIWQCSA-N 240.642 1.981 30 1 BDEF COC(=O)C(=O)/C=C(\O)c1cccc(F)c1 100841637 XAQCWJXMLNWYFN-TWGQIWQCSA-N 224.187 1.467 30 1 BDEF CC#CC#CC=C1O[C@]2(CCCO2)[C@@H]2O[C@@H]12 2356421247 CNMPUOPTBQERPR-YNEHKIRRSA-N 216.236 1.201 30 1 BDEF Cc1cc2c(cc1C)C(=O)C([N+](=O)[O-])=C(O)C2=O 39215333 RZRXZWWJFUCFCY-UHFFFAOYSA-N 247.206 1.729 30 1 BDEF CC(=O)C1=C[C@@]2(C)[C@@H](CC[C@H](O)[C@H]2C)CC1=O 85884081 ZKOZDFWTXYIUDZ-LXTJZINMSA-N 236.311 1.888 30 1 BDEF in-man C=C(CN(C)C)c1nc2cccc(C(N)=O)c2[nH]1 587190289 JMSXFOOMQDADQY-UHFFFAOYSA-N 244.298 1.237 30 1 BDEF C=C(C)[C@@H]1Cc2cc([C@@H](O)CCO)ccc2O1 15115401 ZAJDJZVTSCFMSW-JSGCOSHPSA-N 234.295 1.982 30 1 BDEF CCC[C@@H]1C(OC)=CC(=O)[C@H]1CC(=O)OC 157186094 NFRUZLCRXIYQPR-IUCAKERBSA-N 226.272 1.695 30 1 BDEF N#Cc1ccc(C[N+]2=CN3CCCC[C@H]3C2)cc1 72120611 YWWNSFXZKDVAKZ-HNNXBMFYSA-N 240.330 1.967 30 1 BDEF CN(C)/C=C/C(=CC=[N+](C)C)/C=C/N(C)C 18143367 GAOZRQIEJDHFHP-UHFFFAOYSA-N 222.356 1.406 30 1 BDEF C=C(CO)C[C@H](O)c1cc(OC)ccc1OC 1613649 MWNOMACJLNAVLF-LBPRGKRZSA-N 238.283 1.676 30 1 BDEF CCC(=O)[C@H](O)CC(=O)C(=CC[C@@H](C)O)CC 2356461801 VFYIEIQQAAQOCL-NOZJJQNGSA-N 242.315 1.393 30 1 BDEF C=C(C(=O)OCCC)[C@H](O)c1cccnc1 72180851 WPOPQHYQGZSDPA-NSHDSACASA-N 221.256 1.624 30 1 BDEF CC1(C)C[C@H]2C(=O)C[C@@H](O)[C@@H]3O[C@@]3(C)CC[C@@H]21 238774302 BREAOXGMXUZHFR-SPWWOFFBSA-N 238.327 1.920 30 1 BDEF C=C(C)Cc1cc2c(O)nc(O)nc2nc1C 587560880 ICBOVZOZVPQBIZ-UHFFFAOYSA-N 231.255 1.863 30 1 BDEF CN(C)C(=O)/C=C/C(=O)c1ccccc1[N+](=O)[O-] 1857555566 VIAOLOYRJAZIQJ-BQYQJAHWSA-N 248.238 1.422 30 1 BDEF NCSCC[C@@H](S)CCCCC(N)=O 12496810 KALYVIJGKPJBQV-QMMMGPOBSA-N 236.406 1.370 30 1 BDEF endogenous,in-man CC(=O)N(C)OC(=O)CC(=O)c1ccccc1 1629975 AQWDGONVMIYPJF-UHFFFAOYSA-N 235.239 1.196 30 1 BDEF CC(=O)N1C[C@H]2C[C@@]23C1=CC(=O)c1[nH]cc(C)c13 6069533 CXHWKBPWMNNXMU-OTYXRUKQSA-N 242.278 1.523 30 1 BDEF CCn1c(O)c(C=NO)c(=O)c2ccccc21 2356872023 YNZGGKKCSVMOHF-UHFFFAOYSA-N 232.239 1.535 30 1 BDEF CC(=O)c1ccc2c(c1)C[C@@H]([C@]1(C)CO1)O2 34612886 GZARMOBQFMOKEQ-STQMWFEESA-N 218.252 1.982 30 1 BDEF COC1=CC(=O)c2c(nc3n2CCCC3)C1=O 49783669 CVVKGESDRXTAIY-UHFFFAOYSA-N 232.239 1.129 30 1 BDEF CC=CCC[C@H](O)C1=C(C)C(=O)[C@H](C)[C@H]1O 2356417025 NNFSMOMURYVYPN-OUJBWJOFSA-N 224.300 1.600 30 1 BDEF C=CC[C@H]1CCCC(=O)N2CC[C@H](O)[C@@H]12 8680073 IIMMASICKMFBEQ-JBLDHEPKSA-N 209.289 1.324 30 3 BDEF CCc1ccc(/N=C(O)\C=N\NC(=N)N)cc1 45227783 CTHGMQQHUYPBLC-VGOFMYFVSA-N 233.275 1.306 30 1 BDEF C=C(CO)[C@H]1Cc2c(ccc(C(C)=O)c2OC)O1 238767806 BQQPWYOQKQDXPU-CYBMUJFWSA-N 248.278 1.750 30 1 BDEF O=CCN1C[C@H](c2ccccc2)NC1=S 1857582888 HSROVOWQWMTEIM-SNVBAGLBSA-N 220.297 1.117 30 1 BDEF CCC(C)(C)[C@H](N)C(=O)N1[C@@H](C#N)C[C@H]2C[C@H]21 169360003 APAZYVZBHAXPLE-LNFKQOIKSA-N 235.331 1.263 30 1 BDEF CC1=CC(=O)[C@]2(O1)C(C)(C)C[C@H](O)C[C@@]2(C)O 2356786419 ARBSRYWQZSXXTK-BIMULSAOSA-N 240.299 1.160 30 1 BDEF COc1cccc2c1C(=O)C(=O)C(C[C@@H](C)O)=C2 2356845922 OITVGDWMNBXELC-MRVPVSSYSA-N 246.262 1.615 30 1 BDEF CC(=O)c1ccc2c(c1)C[C@H]([C@@]1(C)CO1)O2 34612888 GZARMOBQFMOKEQ-CHWSQXEVSA-N 218.252 1.982 30 1 BDEF COC1=CC(=O)c2sc(C=O)cc2C1=O 96923212 HZSNGUWBTZZABL-UHFFFAOYSA-N 222.221 1.470 30 1 BDEF CN1C(=O)[C@](O)(C#CC2CC2)c2ccccc21 142352086 JTJPUPUHOTVIKF-AWEZNQCLSA-N 227.263 1.264 30 1 BDEF CC(=O)Nc1cccc2c1NC(=O)[C@H]2CC#N 1772651212 YFXWYXQIHLXYNX-VIFPVBQESA-N 229.239 1.594 30 1 BDEF C[C@H](O)CC[C@@H]1C(C)(C)CC(=O)C[C@]12CO2 33832392 HYNHXOXLUXVTRM-NDMJEZRESA-N 226.316 1.922 30 1 BDEF biogenic,in-vitro C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@H]3C[C@H]12 254075903 GQOWVFHMXITOCQ-YUGVXFKWSA-N 232.279 1.885 30 1 BDEF CC(=O)[C@]12C[C@@H]3CC[C@H](O)[C@H](C)[C@@]3(C)[C@@H]1O2 257442802 IDTQMVOQRHWPMV-ZNNZHFKNSA-N 224.300 1.530 30 1 BDEF endogenous,in-man C=CCC(C)(C)c1nc2cnnc(O)c2[nH]1 587954158 GFWVTOVIWCYWOR-UHFFFAOYSA-N 218.260 1.912 30 1 BDEF C=CCN1CCN2C[C@H]1Cc1ccc(N)cc12 27846446 BQODMLOJIJEJTH-CYBMUJFWSA-N 229.327 1.502 30 1 BDEF CCC[C@@H]1O[C@@H]1c1cc(OC)cc(=O)o1 2356715195 FPVKJUGUZIMQFF-KWQFWETISA-N 210.229 1.888 30 1 BDEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C 2356804003 AAEGLQKGEZNLJA-FRRDWIJNSA-N 249.358 1.038 30 1 BDEF COC(=O)N1CC=CC(=O)[C@@H]1Cc1ccccc1 36175732 HJUOMKSJFMRTPX-LBPRGKRZSA-N 245.278 1.805 30 1 BDEF C#CC(C)(C)OCN1C=CN(C)C1=CN=O 1857539355 JTRIDGAEQWBPFN-UHFFFAOYSA-N 221.260 1.656 30 1 BDEF CN(O)C(=O)C[C@@H](O)c1cccc(F)c1 1857613157 LJLOTHHWPINGNI-SECBINFHSA-N 213.208 1.097 30 1 BDEF C=CCN(CC=C)C(=O)CC[N@@]1C[C@@H]1C 1857742201 QOTLQJBLWKARAW-FZMZJTMJSA-N 208.305 1.281 30 1 BDEF COC(=O)[C@H]1C(OC)=CC(=O)[C@H]2CCCC[C@H]21 105183012 MGBQQBHMGPBISH-YGOYTEALSA-N 238.283 1.695 30 1 BDEF N/C(=N\O)NCCc1cccc2ccccc12 96908104 JIKIBIVOCYVSQL-UHFFFAOYSA-N 229.283 1.676 30 1 BDEF COCC(=O)Cc1nc2ccc(C#N)cc2[nH]1 587563126 MHWBDZQZQSXBFH-UHFFFAOYSA-N 229.239 1.193 30 1 BDEF CC#CCC#CCO/N=C1\CN2CC[C@H]1C2 27903185 BJBPIKGEGWKHQY-FWJVZWRSSA-N 216.284 1.111 30 1 BDEF CCC(=O)[C@H](O)CC(=O)C(=C[C@H](O)CC)CC 2356480439 CYGJFSHNKYCQCA-ZWNOBZJWSA-N 242.315 1.393 30 1 BDEF C=C1CCN2CC[C@H](OC(=O)/C(C)=C\C)[C@@H]12 1643196 DUWDHZAOPSTHFG-MKKITYOQSA-N 221.300 1.899 30 1 BDEF N#C[C@H]1C[C@H]2C(=O)C=C[C@@H]1N2Cc1ccccc1 15079638 GAVDNAIQJKWSSI-RDBSUJKOSA-N 238.290 1.908 30 1 BDEF C=C1C[C@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12 2356426160 XVIOYKZTOANCOQ-HXUFXIRVSA-N 236.311 1.901 30 1 BDEF CC(=O)C=C[C@]12O[C@]1(C)[C@H]1O[C@H]1C(=O)C2(C)C 2356573181 CIHKAJDGNMDFOT-LOHPEHISSA-N 236.267 1.036 30 1 BDEF C[C@H](O)C=C[C@]1(O)C=CC(=O)CC1(C)C 2356726958 BZYRKOLLJAWIFZ-CABZTGNLSA-N 210.273 1.210 30 1 BDEF CC[C@H](O)CNC1=CC(=O)c2ccccc2C1=O 1911570647 JIVHUCWKSFJOKJ-VIFPVBQESA-N 245.278 1.310 30 1 BDEF CC(C)(C)OC(=O)c1cccnc1/C=N/O 17213284 YSQKAMNJNSRKPI-NTUHNPAUSA-N 222.244 1.845 30 1 BDEF CC/C=C/CCOC[n+]1ccn(C)c1/C=N/O 27556454 WGIPWXKYUNLUQJ-SNAWJCMRSA-O 238.311 1.451 30 1 BDEF COc1cc2c(c(OC)c1O)CC(=O)C=C2 59587313 QUNKAUPXCFTOGE-UHFFFAOYSA-N 220.224 1.548 30 1 BDEF biogenic,in-vitro CC1(C)C[C@@H]2C(=O)C=C(CCO)[C@](C)(O)[C@H]2C1 2356520379 KUBWUIKYFIDKQI-MJVIPROJSA-N 238.327 1.681 30 1 BDEF C=CC(C)(C)c1nc2cc(=N)[nH]cc2[nH]1 587955386 OEDKKAZBRRYLTM-UHFFFAOYSA-N 202.261 1.834 30 1 BDEF C=C(CN(C)C)c1nc2c(C)nccc2[nH]1 587190247 JCZUBLKVBZJUDA-UHFFFAOYSA-N 216.288 1.841 30 1 BDEF C=C(C)[C@]1(O)C[C@@]2(C)C(=C[C@H]1O)C=CC(=O)[C@@H]2C 1772610424 UGTYVYRNQRLCRY-CJYSPXJISA-N 248.322 1.766 30 1 BDEF C[C@H]1C(=O)C=CC2=CC(=O)[C@@H]3O[C@@H]3[C@@]21C 653769918 GQPDPQGHFJRPGT-DDQZHCRQSA-N 204.225 1.044 30 1 BDEF CC#Cc1nc2c(C(=O)OC)ccnc2[nH]1 587953199 HIJKJGDPAYOMNO-UHFFFAOYSA-N 215.212 1.116 30 1 BDEF N#Cc1ccc2[nH]c(-c3ncc(N)cn3)nc2c1 587252648 HFAQTMAEHZAPJK-UHFFFAOYSA-N 236.238 1.474 30 1 BDEF N#CCCCCn1cnc2c1NC=NC[C@@H]2O 13807476 CECSSKSYNCYPBU-VIFPVBQESA-N 233.275 1.064 30 1 BDEF O=C1C2=C(C[C@H](O)OC2)C(=O)c2ccccc21 6117071 REQISTGTAMMJHO-LLVKDONJSA-N 230.219 1.101 30 1 BDEF biogenic CCc1n[n+](CC(=O)c2ccccc2)c(N)s1 3123299 HKXXHBVHHUSSCR-UHFFFAOYSA-O 248.331 1.458 30 3 BDEF COC(=O)C(=O)/C=C(\O)c1ccccc1Cl 100772102 NKUBSKXQJMNXIU-TWGQIWQCSA-N 240.642 1.981 30 1 BDEF C=C(C)[C@@H]1CN2C=CC(C)(C)N(C)[C@H]2N1OC 2356813235 CENLZGNERAGQGW-NWDGAFQWSA-N 237.347 1.631 30 1 BDEF C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@]12O 49045757 KYPVAEYWYXRXRQ-FWTMIXAASA-N 246.306 1.965 30 1 BDEF CN(O)C(=O)C[C@H](O)c1ccccc1Cl 1857602062 NOUZUBYISNDSJZ-VIFPVBQESA-N 229.663 1.611 30 1 BDEF CCCCN/C(C)=C1\C(=O)C=C(C)OC1=O 103208962 NWGCCLVADUDODN-PKNBQFBNSA-N 223.272 1.680 30 1 BDEF CCOc1cccc(C(=O)C[n+]2ccn(C)c2)c1 26381662 LWKHUYGUXPKXHE-UHFFFAOYSA-N 245.302 1.594 30 1 BDEF O=C(NO)c1cn(C/C=C/c2ccccc2)nn1 40943672 OEMUCHCXPVHPPU-QPJJXVBHSA-N 244.254 1.111 30 1 BDEF C=C[C@@H](O)[C@H]1CC(c2ccccc2)=NO1 95783925 BXSOWEINIXDKMH-VXGBXAGGSA-N 203.241 1.727 30 1 BDEF CCC1=C(N2CC2)C(=O)C(CC)=C(N2CC2)C1=O 100823167 PZWOCKMFPXHVSS-UHFFFAOYSA-N 246.310 1.098 30 1 BDEF C=CC[C@@H]1NS(=O)(=O)O[C@H]2CCCC[C@H]12 36383253 QMMFENUMKZYKJH-UTLUCORTSA-N 231.317 1.355 30 3 BDEF CC#CC#CC#C/C=C\C(=O)CCCCO 238787625 SRPYQWYYSXLZDO-FLIBITNWSA-N 214.264 1.304 30 1 BDEF C=C(CN(C)C)c1nc2cc3c(cc2[nH]1)OCO3 587190486 KMJQFLIGLQIACD-UHFFFAOYSA-N 245.282 1.866 30 1 BDEF CC(=O)OC/C=C(\C)C[C@H](O)[C@H]1OC1(C)C 15159509 VIRAALBXKLBMBA-DBWQMSJVSA-N 228.288 1.424 30 1 BDEF C=CCN(CC=C)c1cnn(C)c(=O)c1OCC 169336448 YDDUPEBZBLWTNW-UHFFFAOYSA-N 249.314 1.357 30 1 BDEF N#Cc1nc(/C=C/c2cccnc2)oc1N 5580648 HOWWBXYQVPMKJY-ONEGZZNKSA-N 212.212 1.694 30 1 BDEF C=C(c1ccccc1)[C@H]1OC[C@H](N)CO1 101112551 PMIOQLXBGJWLBZ-TXEJJXNPSA-N 205.257 1.400 30 1 BDEF O=Cc1ccc2cc1OCC#CC=CC#CCO2 253664572 GKMAOWKEAMWGPO-UHFFFAOYSA-N 238.242 1.833 30 1 BDEF CC(C)(C)NC[C@H](O)COc1ccc(C#N)cn1 39247428 WCMWJZKFCFDZMZ-NSHDSACASA-N 249.314 1.081 30 1 BDEF CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)(C)O 238789261 OGWBHAKVXXXKBZ-PSKZRQQASA-N 238.327 1.990 30 1 BDEF C=C(CC(=O)Nc1ccc(F)cc1F)C(=O)O 213198633 VQHQAKLKYBFEFR-UHFFFAOYSA-N 241.193 1.934 30 1 BDEF C/C(=N\NCCc1cccc(C)c1)C(=O)O 29223308 UYADWYOUULFYSW-GXDHUFHOSA-N 220.272 1.588 30 1 BDEF CCOC(=O)[C@@H]1O[C@@]12CCCC[C@H]2CN(C)C 2356641147 FOCNSLPMGFJBRL-GMXVVIOVSA-N 241.331 1.439 30 1 BDEF CCC[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)O1 2356653786 PBTXLWGLUDWVOG-MXWKQRLJSA-N 208.257 1.982 30 1 BDEF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1CC#N 587650675 QPRJFHZIAZIHLA-UHFFFAOYSA-N 248.307 1.946 30 1 BDEF C=C1O[C@H](CCC)[C@@H](O)[C@@H](O)/C=C\CC[C@H]1O 238784685 DCRHIJAXOYKBJJ-WPQRCEKGSA-N 242.315 1.118 30 1 BDEF O=C(O)[C@H](CS)Cc1ccc(F)cc1 26969703 DUQSOCRKCITNJR-QMMMGPOBSA-N 214.261 1.999 30 1 BDEF C[C@@H]1CC(=O)C2=C1Oc1cc(O)cc(O)c1C2 2356836404 LALQREGILMIJSW-ZCFIWIBFSA-N 232.235 1.896 30 1 BDEF CC[C@H]1Oc2ccc(F)cc2N(O)C1=O 103221042 GCHHILUFDJMNNE-MRVPVSSYSA-N 211.192 1.719 30 1 BDEF CC=CC1=CC2=CC(=O)[C@H](C)[C@@H](O)[C@@H]2CO1 2356505369 CHORXUQBNMRTBR-RLCGTCKNSA-N 220.268 1.599 30 1 BDEF O=C1COc2ccc(C(F)(F)F)cc2N1O 35079144 LSDGCUUISKDZKC-UHFFFAOYSA-N 233.145 1.820 30 1 BDEF CO[C@@H]1C=C[C@@H](N(O)C(=O)Cc2ccccc2)C1 73162532 VDBMGDOXBBEGJH-CHWSQXEVSA-N 247.294 1.790 30 1 BDEF C=CC[C@H]1C(=O)OC[C@H]1NCc1ccccc1 13558754 YHBUFSVMAUABHW-CHWSQXEVSA-N 231.295 1.894 30 1 BDEF Oc1ccc(O)c(/C=N/Nc2ncccn2)c1 1857562443 PSZVQHLGALEDQE-VGOFMYFVSA-N 230.227 1.334 30 1 BDEF COc1cc(OC)cc(C(=O)C[n+]2ccoc2)c1 26381527 UPXYTRQGXXKJAS-UHFFFAOYSA-N 248.258 1.467 30 1 BDEF C=C1C2=NS(=O)(=O)C[C@]23CC[C@H]1C3(C)C 28371751 SDSOMDKUVSETGM-LDYMZIIASA-N 225.313 1.763 30 1 BDEF C#CCOc1cccc2c(=O)cc(CN)oc12 1857592426 HUHOSQWREYTQMU-UHFFFAOYSA-N 229.235 1.264 30 1 BDEF CC(C)C#Cc1cnc2c(N)nccn12 1857597325 NVOPRNWVIBYGEE-UHFFFAOYSA-N 200.245 1.319 30 1 BDEF CCC[C@@H](O)C(=O)/C=C/C[C@@H]1OC(=O)C[C@H]1C 13336247 AQBDNVSAYLLLQP-YCAYXCTESA-N 240.299 1.614 30 1 BDEF C=CCCN1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21 14722949 OKTIETCHYDTVGN-RDBSUJKOSA-N 248.370 1.895 30 1 BDEF CC(=O)C=C[C@@]1(O)C(C)(C)CCC[C@]1(C)O 2356392382 AYWGPQFATRWJMF-QWHCGFSZSA-N 226.316 1.824 30 1 BDEF C=CCN1c2ccccc2C[C@@H]1C1=NCCN1 29339878 HONDEXWPXYFMFB-CYBMUJFWSA-N 227.311 1.605 30 1 BDEF N#Cc1c(Cc2ccccc2)cc(O)[nH]c1=O 103292874 DVZCBUDCDLDNNP-UHFFFAOYSA-N 226.235 1.543 30 1 BDEF CCC(C)(C)[C@H](N)C(=O)N1[C@H]2C[C@H]2C[C@@H]1C#N 28462521 APAZYVZBHAXPLE-CHWFTXMASA-N 235.331 1.263 30 1 BDEF COC(=O)c1cncn1Cc1ccc(C#N)cc1 34606888 MXKKRKBZTNRWJQ-UHFFFAOYSA-N 241.250 1.590 30 1 BDEF C[C@H]1CN2C(=NN/C2=C2\C=CC=CC2=O)S1 136083100 SFRBJAGBAIXEGV-SGXDDJEGSA-N 233.296 1.205 30 3 BDEF Cc1cc(C[n+]2cccc(/C=N/O)c2)on1 45321201 XEGPKNNARUTFEC-WUXMJOGZSA-O 218.236 1.127 30 1 BDEF N=C(N)N/N=C/C1=C(Cl)c2ccccc2C1 40848966 OYRANEHEWBHSDB-GIDUJCDVSA-N 234.690 1.661 30 1 BDEF CC1(C)C=CC(=O)[C@@H]2[C@H]3C(=CC[C@@H]21)CO[C@@H]3O 230084468 RBUVATMDYDGAJH-SQNXGDPESA-N 234.295 1.679 30 1 BDEF COC1=CC(=O)c2oc(C)c([C@H](C)O)c2C1=O 96923207 HBQSCYLIBGBHBJ-YFKPBYRVSA-N 236.223 1.551 30 1 BDEF C=C(NC(C)=O)c1nc2cccc(C#N)c2[nH]1 587204565 WWCCVVWTIPANQN-UHFFFAOYSA-N 226.239 1.541 30 1 BDEF N#Cc1nc(Cl)cc2nc(CCO)[nH]c12 586894440 FSKYSGDHZLNRIN-UHFFFAOYSA-N 222.635 1.018 30 1 BDEF CN(O)C(=O)C[C@H](O)c1cccc(Cl)c1 1857578408 LQIRYLGIIOELHT-VIFPVBQESA-N 229.663 1.611 30 1 BDEF CC1(C)OCC([C@H](O)C2=CCCCC2=O)CO1 3965603 KGUQVQPUKGPCQF-LBPRGKRZSA-N 240.299 1.426 30 1 BDEF O=C(O)C(=O)/C=C(\O)c1ccc(F)c(F)c1 100772226 OPKQQBLRIBYCQU-YWEYNIOJSA-N 228.150 1.517 30 1 BDEF C=CCC1(C(C)(C)CC)C(=O)NC(=O)NC1=O 1846531 YSHCQOMYYHNUJW-UHFFFAOYSA-N 238.287 1.351 30 1 BDEF biogenic,in-vitro Cc1cc(O)n2nc(N3CCCC3)c(C#N)c2n1 96928793 CBDXRVGGEHWCMB-UHFFFAOYSA-N 243.270 1.215 30 1 BDEF C=C1[C@@H]2C[C@@H]2[C@@]2(C)C=C3OC(=O)C(C)=C3[C@@H](O)[C@H]12 473086321 BMSHIMSHONQYAQ-WLGFQKAXSA-N 244.290 1.947 30 1 BDEF N#Cc1cccc2nc([C@]3(N)CCOC3)[nH]c12 587248171 GWWRYLBRHZGVMZ-LBPRGKRZSA-N 228.255 1.009 30 1 BDEF C=C(CN(C)C)c1nc2cccc(C(=O)O)c2[nH]1 587190681 MVMTWIVGBGMEID-UHFFFAOYSA-N 245.282 1.836 30 1 BDEF COC(=O)C(=O)/C=C(\O)c1ccccc1O 18203264 URXDMXWBEOJLNV-TWGQIWQCSA-N 222.196 1.033 30 1 BDEF CC(C)N/C(O)=C1/C(=O)Nc2ccccc2C1=O 100560594 VCXOKJREWYROFY-BENRWUELSA-N 246.266 1.589 30 1 BDEF C=C1C(=O)C=C2C=C3[C@@H](O)C(C)(C)C[C@]3(O)[C@]12C 38954422 INXSHIYPCYEVGP-BPLDGKMQSA-N 246.306 1.520 30 1 BDEF C[C@@H]1O[C@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 586917730 VUBFMMYDODWOKH-AJAUBTJJSA-N 234.646 1.943 30 1 BDEF O=C(NO)c1ccc(-c2ccc[nH]2)cc1 1772617828 UXHJLGQJIJOOEH-UHFFFAOYSA-N 202.213 1.801 30 1 BDEF CCOC(=O)/C=C/C(=O)CCC(=O)OCC 28130908 YSXDKKYVUOEOGS-FNORWQNLSA-N 228.244 1.018 30 1 BDEF C/C(=N\OCC(=O)O)c1ccc(C#N)cc1 39218518 YUKXXFVWZHHAHZ-MDWZMJQESA-N 218.212 1.383 30 1 BDEF C[C@@H](O)CCNC1=CC(=O)c2ccccc2C1=O 1911575136 XGTDERZHIJNULN-SECBINFHSA-N 245.278 1.310 30 1 BDEF Cc1oc(-c2ccccc2)nc1C(=O)N=C(N)N 45506039 ORKJMJIXZFSGHR-UHFFFAOYSA-N 244.254 1.064 30 1 BDEF C=CC[C@@H]1N2C[C@H]3CN4C(=O)CC=C[C@@]14C[C@H]3C2 238735546 PQECZSUWSRTZLT-PWNZVWSESA-N 244.338 1.424 30 1 BDEF CC(C)(C)c1ncc2c(N)c(C#N)c(=N)nc-2[nH]1 473154788 LTTXQGNRHWVIPF-UHFFFAOYSA-N 242.286 1.140 30 1 BDEF C[C@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@H]3C[C@H]21 2356444373 SYDJHDXQRFDVPK-XYYMEBHYSA-N 234.295 1.965 30 1 BDEF C=CC[C@@H]1C=C[C@H](ON=C(C)C)[C@H](CO)O1 7998124 SJJDXHPHLJWINE-WOPDTQHZSA-N 225.288 1.659 30 1 BDEF CC1=C(C)C(=O)C(N2CC=CC2)=CC1=O 53271173 NIGRNMMNETWVNU-UHFFFAOYSA-N 203.241 1.230 30 1 BDEF C[C@H]1CCCCC[C@@H](O)C(=O)C=CC(=O)O1 2356746325 OFRQIORIBGXHBF-VHSXEESVSA-N 226.272 1.368 30 1 BDEF O=C1C=Cc2cc3ccc(C(=O)O)n3cc2C1=O 2356851101 QEGMHBAVHYBAMB-UHFFFAOYSA-N 241.202 1.416 30 1 BDEF COC(=O)c1ncn([C@@H]2CCCCO2)c1CC#N 139776843 BUFQZEZKNJAWDJ-JTQLQIEISA-N 249.270 1.435 30 1 BDEF C#CC[C@H]1C[C@H](n2cccc2C(C)=O)C(=O)O1 1857759849 QTKQNYHMCDFYCF-JQWIXIFHSA-N 231.251 1.571 30 1 BDEF CC[C@@H](C)Oc1ccc(CC(=O)NO)cc1 169303329 TWTMAFTUABPIAE-SECBINFHSA-N 223.272 1.912 30 1 BDEF CC1(C)C[C@@H]2C(=O)CC[C@@H](O)[C@]3(C)O[C@@H]3C[C@H]21 140513380 IALDDFDKLPTASH-BVPDVSAISA-N 238.327 1.920 30 1 BDEF C=CC[C@@](C)(N)c1nc2cncc(OC)c2[nH]1 587258098 YDTLDBUTVMKEJV-GFCCVEGCSA-N 232.287 1.717 30 1 BDEF N/N=C/C=C(Br)Br 13450811 ZJBHANAAHINKCJ-FARCUNLSSA-N 227.887 1.562 30 1 BDEF O=P(O)(O)[C@@H](S)c1ccc(F)cc1 53297468 SWPCIELITKHGKY-ZETCQYMHSA-N 222.177 1.932 30 1 BDEF in-vivo CC[C@H](C)C(=O)N(O)[C@@H](C(=O)NO)[C@@H](C)CC 2356744362 YRAPZWHYRUKISZ-XHNCKOQMSA-N 246.307 1.170 30 1 BDEF C=C(C(=O)OCCC)[C@@H](O)c1ccccn1 72180850 OQERXNPZUZGOAL-LLVKDONJSA-N 221.256 1.624 30 1 BDEF N#Cc1ncc(-c2nc3c(N)ccnc3[nH]2)s1 587021277 GWMPJCQJSTWLFL-UHFFFAOYSA-N 242.267 1.535 30 1 BDEF CO[C@H](C)[C@]1(CC#N)NCCc2c(C)ccnc21 963070288 GQQOUXCJAUWKQC-RISCZKNCSA-N 245.326 1.680 30 1 BDEF O=C1CCCN1CC#CC[C@@H]1CCCCN1 29326986 MCBPVVDYNHLGEL-LBPRGKRZSA-N 220.316 1.144 30 1 BDEF CN(C)C1CSC(C#N)(C#N)SC1 39612618 WBGSKTRGCQQTNO-UHFFFAOYSA-N 213.331 1.140 30 1 BDEF C=CCO/N=C/c1ccc(/C=C/C(=O)NO)cc1 40937766 GQZIEMUBGKNYOS-ACLLVWJRSA-N 246.266 1.742 30 1 BDEF CO/N=C/c1ccccc1O[C@H](C)C1=NCCN1 40822924 YTQHOBJMFUQZEK-VCBXAZPMSA-N 247.298 1.436 30 1 BDEF N#Cc1cc(Cl)ccc1/C=C/C(=O)NO 14980479 BOOUJCSXTWQSDX-DUXPYHPUSA-N 222.631 1.730 30 1 BDEF [N-]=[N+]=Nc1ccc(C(=O)N[C@H]2CCOC2=O)cc1 205244309 NWXLTOMQQQXJJI-VIFPVBQESA-N 246.226 1.674 30 1 BDEF O=[S@@]1NC(CC2=Cc3ccccc3CC2)=NO1 4631927 WPAIORVTDLPEAT-QGZVFWFLSA-N 248.307 1.918 30 1 BDEF C=C1[C@H](O)C2=C[C@]3(C)CO[C@@]2(C3)[C@](C)(O)C12CC2 100782734 WLMXEYUIRPFYIT-RMRHIDDWSA-N 248.322 1.554 30 1 BDEF endogenous,in-man Cc1ccc([C@]2(C)OC(C(=O)O)=CC2=O)s1 38151383 PXRNPXRNTIDHKJ-LLVKDONJSA-N 238.264 1.840 30 1 BDEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CC=C(CO)[C@H]21 40976130 XIKLPPAERLRBPO-XUXIUFHCSA-N 246.306 1.989 30 1 BDEF biogenic C/C=C/C#CC#C/C=C/[C@H](O)[C@@H](O)CC 238735861 URMQBWJXOJNVHX-SFXSTHPXSA-N 204.269 1.257 30 1 BDEF Oc1nc(O)c2cc(CC#CC3CC3)cnc2n1 587562381 YQSNZRACZLWTPB-UHFFFAOYSA-N 241.250 1.392 30 1 BDEF N#Cc1ccc(-c2cccc3ncnn23)nn1 1772599770 HENICZDKXPFILD-UHFFFAOYSA-N 222.211 1.058 30 1 BDEF CC(=O)ON(OC(C)=O)c1ccc(C)cc1 1653619 RXNWDQGBYNEWHQ-UHFFFAOYSA-N 223.228 1.758 30 1 BDEF CCCC/N=C(/N)NOCc1ccccc1 26377265 ATFLPTYPJMUSTK-UHFFFAOYSA-N 221.304 1.823 30 1 BDEF COC1=CC(=O)c2ccccc2C1=NO 2356595391 FLVLBJWPDPAZHN-UHFFFAOYSA-N 203.197 1.592 30 1 BDEF C[C@H](O)Cc1nc2cc(C#N)c(C#N)cc2[nH]1 586893911 XOVHRHRREXKXSA-ZETCQYMHSA-N 226.239 1.230 30 1 BDEF N#Cc1nc2nc(C3CCC3)[nH]c2nc1C#N 586883887 HSYVVTDDNOCMHO-UHFFFAOYSA-N 224.227 1.364 30 1 BDEF CC(=O)Cc1c(C)cc2c(c1O)C(=O)C=CC2=O 14490941 APFCWDGIPXHNGG-UHFFFAOYSA-N 244.246 1.767 30 1 BDEF C=C1[C@H](O)C2=C[C@]3(C)CO[C@]2(C3)[C@](C)(O)C12CC2 15166912 WLMXEYUIRPFYIT-XPCVCDNBSA-N 248.322 1.554 30 1 BDEF endogenous,in-man CN(O)C(=O)C[C@@H](O)c1ccc(Cl)cc1 1857571744 WFNSGANXAQPYGP-SECBINFHSA-N 229.663 1.611 30 1 BDEF O=C(C[C@@H](O)c1cccc(C(F)(F)F)c1)NO 96931615 KZJHIWWUCORXIF-MRVPVSSYSA-N 249.188 1.634 30 1 BDEF COC(=O)C(=O)/C=C(\O)c1cccc(F)c1F 100841653 SBIPUQAXHNWESL-YVMONPNESA-N 242.177 1.606 30 1 BDEF C=C(C(=O)OCCC)[C@@H](O)c1ccncc1 72179400 LBHRCVFNPUVWPZ-LLVKDONJSA-N 221.256 1.624 30 1 BDEF C=C[C@@H](O)[C@H](O)CN(CCCC)CCCC 653768376 RWSJLWZZOABDLP-CHWSQXEVSA-N 229.364 1.796 30 1 BDEF CC(=O)C1=C[C@@]2(C)[C@H](C)[C@@H](O)CC[C@@H]2CC1=O 14493234 ZKOZDFWTXYIUDZ-IEQKNQBQSA-N 236.311 1.888 30 1 BDEF endogenous,in-man C=C[C@]1(C)/C(=N\O)[C@](C)(CC)C(=O)N1O 5497285 MGUUAICPDWPMKL-QHNMEFLSSA-N 212.249 1.409 30 1 BDEF CC(C)[C@H]1CCC(=O)C2=C1[C@@H](O)[C@@](C)(O)CC2 155979916 SZSSWPDHIZIMCT-FZQKWOKYSA-N 238.327 1.824 30 1 BDEF CC=C(Cc1ccccc1)C(=O)C[C@H](O)CCO 2356340207 JXOYQZRHFDTMMM-CQSZACIVSA-N 248.322 1.878 30 1 BDEF C(#CCN1CCCCC1)COC1=NOCC1 28872718 WBNRFJKOFKXCFQ-UHFFFAOYSA-N 222.288 1.226 30 1 BDEF CC(=O)C=C[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 2356635191 VYKLRWGPNUVKNC-KGYLQXTDSA-N 224.300 1.840 30 1 BDEF Cc1cc([C@]2(C)OC(C(=O)O)=CC2=O)cs1 38151363 NNWGOUJBCKZULC-NSHDSACASA-N 238.264 1.840 30 1 BDEF in-vitro C=CCc1cccc2nc([C@]3(N)CCOC3)[nH]c12 587248138 FKTFMOFFNOYFEA-AWEZNQCLSA-N 243.310 1.866 30 1 BDEF C=CC[C@@](C)(N)c1nc2nc(Cl)c[nH]c-2n1 587257470 BAGLFOCZHPCWIU-SNVBAGLBSA-N 237.694 1.708 30 1 BDEF C#CCNCCc1cccc(OC(=O)N(C)C)c1 13492328 HYXHQZASJISSQN-UHFFFAOYSA-N 246.310 1.512 30 1 BDEF COC(=O)[C@H]1C(OC)=CC(=O)[C@@H]2CCCC[C@@H]21 169355307 MGBQQBHMGPBISH-VDDIYKPWSA-N 238.283 1.695 30 1 BDEF O=C(CC12C[C@H]3C[C@@H](CC(CO)(C3)C1)C2)NO 101666199 NIJPWIKNIZXBGW-ITSCGTHASA-N 239.315 1.461 30 1 BDEF CCCCN1CC(C)(C)CN=C1/C=N/O 73273322 OJMROSJFAHVVOD-NTUHNPAUSA-N 211.309 1.987 30 1 BDEF C/C=C(\Cc1ccccc1)C(=O)C[C@@H](O)CCO 40980058 JXOYQZRHFDTMMM-AGIOQNCLSA-N 248.322 1.878 30 1 BDEF in-vivo O=C(CNc1cc(Cl)cc(Cl)c1)NO 1857644965 GSEALNRYJFBDSA-UHFFFAOYSA-N 235.070 1.911 30 1 BDEF CCCCC#CCO/N=C1\CN2CC[C@H]1C2 27901207 BRXMKNHBQUZYNH-FWJVZWRSSA-N 220.316 1.888 30 1 BDEF C=C1C(=O)[C@]2(C(=O)OC)CC[C@H]1C2(C)C 28393620 DCMPVWGGPMGVIH-PELKAZGASA-N 208.257 1.721 30 1 BDEF CC#CC#CC=C1C=C[C@@]2(CC[C@@H](CO)O2)O1 2356477099 OTZIRJKMHYBEPT-UONOGXRCSA-N 230.263 1.351 30 1 BDEF COC(=O)[C@@H]1C[C@H](C#N)[C@H](c2ccccc2)N1C 40379150 CQFRWBSQYOBLHZ-AGIUHOORSA-N 244.294 1.745 30 1 BDEF O=C1C=C(NCC2CC2)C(=O)c2ccccc21 1911571015 FGRGPIISIWOROJ-UHFFFAOYSA-N 227.263 1.949 30 1 BDEF CCCCCCC#Cc1c[nH]c(=O)[nH]c1=O 137312362 MOLOESWHCDIHFK-UHFFFAOYSA-N 220.272 1.385 30 1 BDEF CC=CC(=O)C1=C(C=CC)C(=O)[C@H](C)[C@]1(C)O 2356323814 DWFPYAPCVLPCFN-XPTSAGLGSA-N 234.295 1.974 30 1 BDEF COCCOC[C@H]1CC=C(/C=N/O)CC1 26837088 WYPXPLYMZLIGQZ-SERMCNLOSA-N 213.277 1.836 30 1 BDEF O=C(NO)c1coc(-c2cccs2)n1 653704177 HJQZGXABNBZCDG-UHFFFAOYSA-N 210.214 1.522 30 1 BDEF CC#Cc1nc2ccc(C(=O)OC)cc2[nH]1 587953998 YGBHRINGHMOJQM-UHFFFAOYSA-N 214.224 1.721 30 1 BDEF CC[C@@H](C)c1nc2nc(C#N)c(C#N)nc2[nH]1 587954975 DMKPULBNCLVEKG-ZCFIWIBFSA-N 226.243 1.610 30 1 BDEF CCOC(=O)N(C)[C@H](C)C#CCN1CCCC1 13823343 IXYXTXXZOXRCQY-GFCCVEGCSA-N 238.331 1.562 30 1 BDEF C=CCN1C(=O)CN=C1NCc1ccccc1 4356110 FMVCJOUDQXUFFP-UHFFFAOYSA-N 229.283 1.160 30 3 BDEF C=CC[C@H]1C(=O)O[C@H]2CCN(C(=O)OCC)[C@@H]21 27305230 HVBZENRYJFPJCR-KXUCPTDWSA-N 239.271 1.335 30 1 BDEF O=C1C=C(c2ccccc2)O[C@]12CCCNC2 26284760 GFTXNHDDVFPDKL-AWEZNQCLSA-N 229.279 1.749 30 1 BDEF O=[S@]1NC(C[C@@H]2CCc3ccccc32)=NO1 40505907 INABIXSHZIDRDY-FVMDXXJSSA-N 236.296 1.619 30 1 BDEF C=C(C(=O)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1 473107017 ZXTFOXFRAQXTIC-SECBINFHSA-N 223.184 1.269 30 1 BDEF CC#CC#CC=C1O[C@]2(CCCCO2)[C@H]2O[C@H]12 2356420596 HXGWJMJKRSKLGG-HZSPNIEDSA-N 230.263 1.591 30 1 BDEF CC#CC#CC=C1C=C[C@@]2(OC=C[C@H]2O)O1 2356460685 FZRGCIPZQGXDCM-CHWSQXEVSA-N 214.220 1.085 30 1 BDEF C=C1O[C@@H]2[C@H](C1=O)[C@H](O)CC(=C)[C@@H]1CC=C(C)[C@H]21 2356574431 ZOLPMMWNCLHKPX-KBRXKUPHSA-N 246.306 1.987 30 1 BDEF C[C@@H]1CC=CC(=O)CC=C[C@@H](O)CC(=O)O1 2356720491 BKNQGBKAJUUPBQ-MWLCHTKSSA-N 224.256 1.144 30 1 BDEF CC[C@@H](C)[C@H](N)C(=O)N1CSCC[C@@H]1C#N 26664560 NMZWRTSAOXUWBU-BBBLOLIVSA-N 241.360 1.175 30 1 BDEF CNCCc1ccc(O)c(/C=C\[C@]2(C)CO2)c1 238747220 NQFQDPGLVRKKDY-BRLPQQTGSA-N 233.311 1.956 30 1 BDEF CN1C(=O)[C@@H]([C@H](C#N)C(=O)O)c2cc(F)ccc21 13494114 XYTOZIXZZIBHEG-WCBMZHEXSA-N 248.213 1.110 30 1 BDEF CC1(C)C=CC(=O)[C@@H]2[C@@H]3C(=CC[C@H]21)CO[C@@H]3O 100824251 RBUVATMDYDGAJH-MGAJPHDKSA-N 234.295 1.679 30 1 BDEF endogenous,in-man C#CC(C)(C)OCN1C=CN(C)/C1=C/N=O 135881549 JTRIDGAEQWBPFN-NTMALXAHSA-N 221.260 1.656 30 1 BDEF N=C1C=CN2Cc3cnccc3C=C2C1=O 238744245 DDWMFMQUKUTZLG-UHFFFAOYSA-N 211.224 1.354 30 1 BDEF CC(C)[C@@H](N)/C(CCCCCC(=O)O)=N/O 103179643 NDBUGKMWFJXNSV-VSXLWIIGSA-N 230.308 1.835 30 1 BDEF C(#Cc1n[nH]c2ncccc12)c1ccncc1 66251574 JGQJFQCPRFMJSP-UHFFFAOYSA-N 220.235 1.753 30 1 BDEF C[C@H]1C(=O)C=C2C=C3C(=O)C(C)(C)C[C@@]3(O)[C@@]21C 238766721 QGNVEKYDTQENAF-SVGYWBMUSA-N 246.306 1.808 30 1 BDEF O=C(CCc1ccccc1)N1CC[C@@H]2O[C@@H]2C1=O 140393352 MRTPCEFFFZFDGL-AAEUAGOBSA-N 245.278 1.146 30 1 BDEF COC(=O)C(=O)/C=C(\O)c1ccc(F)c(F)c1 100771741 BBRUUIUKOBWFMD-UITAMQMPSA-N 242.177 1.606 30 1 BDEF Clc1ccc2[nH]nc(N=C3NCCN3)c2c1 66156559 HQKWWIIRQUWZNN-UHFFFAOYSA-N 235.678 1.397 30 1 BDEF COC(=O)c1cn(C)c2c1C(=O)C(C)=C(C)C2=O 28817952 ZTYQONQYDYQELD-UHFFFAOYSA-N 247.250 1.527 30 1 BDEF COC(=O)C(C(C)=O)=C1SCCS1 29238195 YCLVTLQAYRMRAV-UHFFFAOYSA-N 218.299 1.440 30 1 BDEF CCCn1cnc2cc(/C=C/C(=O)NO)ccc21 38313807 DBVAKOJIFVFVBW-GQCTYLIASA-N 245.282 1.965 30 1 BDEF CC(C)(C)N/C(=N\C#N)NCCc1ccccn1 32130999 XHAQCRIDOWMWOD-UHFFFAOYSA-N 245.330 1.439 30 1 BDEF N#CCCCc1cn(-c2ccncc2)nn1 45245281 RELFLWKRVGGHIF-UHFFFAOYSA-N 213.244 1.509 30 1 BDEF CS(=O)(=O)/C=C\c1nc2cccc(C#N)c2[nH]1 586924506 AVRGAOOGDCSNRJ-WAYWQWQTSA-N 247.279 1.450 30 1 BDEF NCC#Cc1cnccc1-c1cccnc1 1857536306 GWPALQZJPGWNAE-UHFFFAOYSA-N 209.252 1.454 30 1 BDEF C#CCCCC[n+]1ccc(/C=N/O)cc1 27559345 VSAMFOIGBGWYCS-UHFFFAOYSA-O 203.265 1.586 30 1 BDEF CN1CCC(OC(=O)c2cccc(C#N)c2)CC1 29315833 WJPOVMCSOZQPRJ-UHFFFAOYSA-N 244.294 1.809 30 1 BDEF C=C1C(=O)O[C@H]2CC(=C)[C@@H]3C[C@H](O)C(=C)[C@@H]3C[C@H]12 238758285 BKEFSIUCJAEOGK-HPCHECBXSA-N 246.306 1.987 30 1 BDEF C=CC#CC#C/C(=C\C#CC#CC)S(C)(=O)=O 205838027 APRSPTXDJUGEAU-BUHFOSPRSA-N 242.299 1.134 30 1 BDEF COc1ccc(C=C2C(=O)C=CC2=O)cc1 1559715 WIHYHPSLMHNCBZ-UHFFFAOYSA-N 214.220 1.787 30 1 BDEF CC#CC#CC#CC=C[C@H]1CCC[C@@H](O)O1 2356389165 KFRBOBZDZIGQFK-KBPBESRZSA-N 214.264 1.460 30 1 BDEF CC#CC(=CC#CC=CC(=O)O)SC 2356425443 NHGVMKGTXIWVPD-UHFFFAOYSA-N 206.266 1.901 30 1 BDEF C=C1C(=O)O[C@@H]2[C@H]1CCC(=C)[C@@H]1CC=C(CO)[C@@H]12 14454003 XIKLPPAERLRBPO-XDQVBPFNSA-N 246.306 1.989 30 1 BDEF endogenous,in-man O/N=C/c1cc[n+](Cc2ccco2)cc1 45302660 VWBBBUKHZMWGNE-UHFFFAOYSA-O 203.221 1.424 30 1 BDEF N#Cc1ncn(-c2ccc(O)cc2)c1N 169350321 ISENFTCJEILROV-UHFFFAOYSA-N 200.201 1.032 30 1 BDEF CC=CC1=CC(=O)[C@]23C[C@@H]2C(C)(C)O[C@@]3(O)C1=O 2356617065 PIKQVDHHJWKTME-IIMNLJJBSA-N 248.278 1.144 30 1 BDEF C#C[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@](C)(O)[C@H]2C1 238752512 JJUWLUMRLUOYKY-XWUBHJNHSA-N 218.296 1.932 30 1 BDEF C=C1CC[C@H]2C(=C)C(=O)O[C@H]2[C@@H]2C(CO)=CC[C@H]12 14454002 XIKLPPAERLRBPO-XJFOESAGSA-N 246.306 1.989 30 1 BDEF endogenous,in-man CN=CC1=C(O)CC(C)(C)[C@@H](C(=O)OC)C1=O 2356813868 BVHLPWZBHUPBFQ-SECBINFHSA-N 239.271 1.287 30 1 BDEF CC#CC#C/C=C1/O[C@]2(CCCCO2)[C@@H]2O[C@H]12 15274185 HXGWJMJKRSKLGG-JXBUSTNMSA-N 230.263 1.591 30 1 BDEF CC#CC#C/C=C1/C=C[C@]2(OC=C[C@@H]2O)O1 17219097 FZRGCIPZQGXDCM-ISGXEFFDSA-N 214.220 1.085 30 1 BDEF CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O 3925945 QMXLZUOHZGYGDY-HNGKIQHISA-N 224.300 1.589 30 1 BDEF biogenic C=C1[C@H](C)[C@](C)(OC)O[C@]12OC(=O)C=C2OC 103172161 KXOFTNMGLNQQNY-UPZJHPNMSA-N 240.255 1.355 30 1 BDEF N#Cc1cc(C#N)c(N2C3CCC2CC3)nc1N 58592138 UNGNQNNRZDERAB-UHFFFAOYSA-N 239.282 1.538 30 1 BDEF C[C@H](O)C=C[C@@]12O[C@@]1(C)CC(=O)CC2(C)C 2356578098 DZVNWYFIADDOQC-XDTLVQLUSA-N 224.300 1.840 30 1 BDEF C=CCn1ccc(N2C[C@H](COC)OC2=O)c1 73168082 YCRGOFZNMBBDDH-LLVKDONJSA-N 236.271 1.646 30 1 BDEF COc1ccc2c(c1)OCC(C(=O)N(C)O)=C2 13833861 BAVLTNAWWJMAPW-UHFFFAOYSA-N 235.239 1.319 30 1 BDEF C[N+](C)(C)[C@H](Cc1ccc(O)cc1)C(=O)O 14825002 KDVBLCRQNNLSIV-LLVKDONJSA-O 224.280 1.094 30 1 BDEF biogenic,in-vitro NC(=S)N/N=C1\CCc2ccccc2O1 40567033 WFPDCRSOMYLJNF-FMIVXFBMSA-N 221.285 1.158 30 1 BDEF CC#CC#C/C=C1/O[C@@]2(CCCO2)[C@H]2O[C@@H]12 85836922 CNMPUOPTBQERPR-UINPNPHTSA-N 216.236 1.201 30 1 BDEF C=C1[C@H]2CC[C@H]([C@]2(O)OC)[C@@]1(C)CCC=O 2356357810 VCLLFBZXDHAUID-MROQNXINSA-N 224.300 1.903 30 1 BDEF CCCCCCC[C@@H](O)[C@@H]1C(=O)OC[C@H]1CO 67910600 MIVWVMMAZAALNA-IJLUTSLNSA-N 244.331 1.489 30 1 BDEF COc1cc([C@@]2(C)O[C@@H]2C)oc(=O)c1C 2356719729 GDONSWZDAVWJTK-HQJQHLMTSA-N 210.229 1.591 30 1 BDEF O=C(O)[C@@H](CS)Cc1ccccc1F 26961418 PHJSEFFSDHUXJY-MRVPVSSYSA-N 214.261 1.999 30 1 BDEF C=C[C@@]1(C)/C(=N\O)[C@@](C)(CC)C(=O)N1O 17194387 MGUUAICPDWPMKL-DHNHEELESA-N 212.249 1.409 30 1 BDEF C=CCOCCn1[nH]c2ccccc2c1=O 104369865 RJSKVGRFYGJJTH-UHFFFAOYSA-N 218.256 1.532 30 3 BDEF CC[C@@H](C)[C@H](N)C(=O)N1CSCC[C@H]1C#N 26664569 NMZWRTSAOXUWBU-UTLUCORTSA-N 241.360 1.175 30 1 BDEF C=CCCN1C[C@@H]2C[C@H](C1)C(=O)N1CCCC[C@@H]21 257507269 OVDXBBGESPZTTF-MJBXVCDLSA-N 248.370 1.895 30 1 BDEF 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C#CCCOC(=O)c1ccccc1OC(C)=O 1651472 LZRRKPQJQJHPOM-UHFFFAOYSA-N 232.235 1.792 30 1 BDEF CCC(CC)=NOC[C@@H](O)CNC(C)(C)C 29347448 JMJKPXUUIQYECI-NSHDSACASA-N 230.352 1.928 30 1 BDEF CC1=C(c2cc(O)cc(O)c2)C(=O)[C@H](O)C1 2356536186 QRTRJOXGGOWVOC-SNVBAGLBSA-N 220.224 1.205 30 1 BDEF CCC[C@H](O)C(=O)C=CC[C@H]1OC(=O)C[C@@H]1C 2356538322 AQBDNVSAYLLLQP-JBLDHEPKSA-N 240.299 1.614 30 1 BDEF CC(C)(CO)[C@@H](O)c1nc2ccc(C#N)cc2[nH]1 586901136 PMPWWYRWSRTOQL-NSHDSACASA-N 245.282 1.486 30 1 BDEF CN1/C(=N/C#N)N[C@@]2(C)C[C@H]1c1ccccc1O2 103174821 FUHGJYQPVQKBOW-GXFFZTMASA-N 242.282 1.598 30 1 BDEF CC(=O)[C@]12C[C@H]3CC[C@@H](O)[C@@H](C)[C@]3(C)[C@H]1O2 100772087 IDTQMVOQRHWPMV-MTXAREMQSA-N 224.300 1.530 30 1 BDEF endogenous,in-man CC(=O)C=C[C@H]1C(C)(C)CC(=O)C[C@@]12CO2 2356446831 GWQJXYUIGNJSHB-WCQYABFASA-N 222.284 1.906 30 1 BDEF CC(=O)C=C[C@]12C[C@H](O)CC(C)(C)[C@]1(C)O2 2356523317 MZHJRRDOKVPCKJ-WXHSDQCUSA-N 224.300 1.840 30 1 BDEF C=C(CO)c1ccc2c(c1C)[C@H](C)C[C@H](O)[C@H]2O 2356536530 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CC(=O)C=C[C@]1(O)[C@@H](C)CC(=O)CC1(C)C 2356558331 VJIBQNHFGIQARH-ZANVPECISA-N 224.300 1.888 30 1 BDEF CC(NCCO)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356566925 ZSTPVIUEUNSTRT-KWQFWETISA-N 209.289 1.087 30 1 BDEF N=C(NO)N/N=C/c1cc2ccccc2cn1 71332409 VFJCOVUWMRUOIK-VGOFMYFVSA-N 229.243 1.072 30 1 BDEF CCOC(=O)C1=C(O)C(=O)c2ccccc2C1=O 5807814 OAVIWILLWRZQGV-UHFFFAOYSA-N 246.218 1.441 30 1 BDEF O=C(O)/C(O)=C/C(=O)c1c(F)cccc1F 101995944 NZMGCKJRVFQYPB-YWEYNIOJSA-N 228.150 1.674 30 1 BDEF C=C1CO[C@]2(O)C[C@H](C)c3ccc(C)cc3[C@@]12O 2356677831 KJHFPNBMMGJHEB-VQISRLSMSA-N 246.306 1.965 30 1 BDEF O=C(CC1=COCCC1=O)Oc1cccc(O)c1 2356828166 ITILRSCCWJCCTH-UHFFFAOYSA-N 248.234 1.561 30 1 BDEF CC#Cc1nc2cccc([N+](=O)[O-])c2[nH]1 587953964 XVXFZIKKXWNPCI-UHFFFAOYSA-N 201.185 1.843 30 1 BDEF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)C=CC(=O)[C@@H]3O[C@@]321 2356321739 POWUKHJERFGQAF-OQPNUDOWSA-N 248.278 1.241 30 1 BDEF CC[C@H]1CC/C(=C2/C(=O)O[C@H](C)C2=O)O1 137635650 AABWXKZJSNWRSH-PNZIDKJXSA-N 210.229 1.344 30 1 BDEF O/N=C/c1ccc[n+](Cc2ccco2)c1 45302890 INLAQIROCYYSGF-KPKJPENVSA-O 203.221 1.424 30 1 BDEF N#Cc1c(O)nc(N)nc1-c1ccccc1Cl 42966226 OPZJSHNDQMRLIS-UHFFFAOYSA-N 246.657 1.956 30 1 BDEF COC(=O)[C@@H]1[C@H](/C=C(C)/C=N/O)C1(C)C 223746698 QRKPPYRUWUGZLH-IVKGPXCZSA-N 211.261 1.838 30 1 BDEF O=C(NCCCCCCS)c1cc[nH]n1 653699611 OJQALHBLSWWPHJ-UHFFFAOYSA-N 227.333 1.630 30 1 BDEF C=CCN1N/C(=C/C(=O)O)c2ccccc2C1=O 957698223 USWHBBZQUGPAIO-DHZHZOJOSA-N 244.250 1.259 30 1 BDEF NC(N)=NC(=O)c1ccc(-c2ccccc2)o1 13642629 SYROHGCLRGCTIR-UHFFFAOYSA-N 229.239 1.360 30 1 BDEF in-vivo CC1=C[C@](O)(C#Cc2ccccc2)C=CC1=O 197383384 ZPVQKMYCZMXTKD-HNNXBMFYSA-N 224.259 1.854 30 1 BDEF O=C(O)C(=O)/C=C(\O)c1c[nH]c2ccccc12 100917200 JWHDDZDAUJYVPI-YHYXMXQVSA-N 231.207 1.721 30 1 BDEF C=C1[C@H]2[C@@H](CO)C[C@@](C=O)([C@H]2OC)C1(C)C 2356452157 HNNMZCCYSABVOF-MPPDQPJWSA-N 224.300 1.411 30 1 BDEF CO[C@]12CC[C@@](C)(O)C1=CC(=O)CC[C@H]2C 2356792829 GVVSYYJXBAPSFU-WQAKAFBOSA-N 224.300 1.842 30 1 BDEF CCOC(=O)[C@]1(CCc2ccccc2)CO1 40617373 FMBQPYLGRUOWBQ-ZDUSSCGKSA-N 220.268 1.951 30 1 BDEF COC(=O)C[C@H]1O[C@H]1[C@H](C)[C@H](OC)C(C)C 195427622 FCPKULATXBXMHU-IQIPOGNMSA-N 230.304 1.624 30 1 BDEF N#Cc1ncc(-c2nc3cc(=N)[nH]cc3[nH]2)s1 587021250 GRDDFCNCOHNQCF-UHFFFAOYSA-N 242.267 1.366 30 1 BDEF O=C1C=CC=C/C1=C\NNc1nccnc1Cl 13119249 WBUJINAERMJJIL-BQYQJAHWSA-N 248.673 1.626 30 3 BDEF C#CC#C[C@H](O)C=C[C@@H](O)CCCCCC 2356635501 AGXXOOILRXZQTH-KBPBESRZSA-N 220.312 1.871 30 1 BDEF Cc1cc(C[n+]2ccccc2/C=N/O)on1 45300316 ZOHVCZONXFYFJG-UHFFFAOYSA-O 218.236 1.127 30 1 BDEF Oc1ccccc1/C=N/Nc1ncc(F)cn1 653918556 WYCLCECNKKIXTO-PJQLUOCWSA-N 232.218 1.767 30 1 BDEF C[C@H]1CC(=O)C=C(O)[C@@H]1C(=O)OC(C)(C)C 101826689 UVGRRLSQOBCISL-OIBJUYFYSA-N 226.272 1.995 30 3 BDEF C=C(C)CN1CCn2c(=O)[nH]c3cccc(c32)C1 49088216 UJSCMMMVWWFFQS-UHFFFAOYSA-N 243.310 1.721 30 1 BDEF C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@H]2C(CO)=CC[C@H]12 85855609 XIKLPPAERLRBPO-YIYPIFLZSA-N 246.306 1.989 30 1 BDEF endogenous,in-man CCCN(CCO)c1[nH]c2cccnc2c1C#N 13490312 JYPWAYQUMXXLDT-UHFFFAOYSA-N 244.298 1.643 30 1 BDEF CC=CC#CC#CC=CCC[C@H](O)CCO 2356419593 XWNRAKHEEHWEDC-AWEZNQCLSA-N 218.296 1.649 30 1 BDEF CCOC(=O)C(=O)/C=C\C=C(/O)OCC 100661407 WKFMLYXUJCVEGR-BZWSEGBZSA-N 214.217 1.111 30 1 BDEF NCSCC[C@H](S)CCCCC(=O)O 85590870 YNZQCBXDUUGFIX-MRVPVSSYSA-N 237.390 1.969 30 1 BDEF endogenous,in-man CC(=O)/C=C/[C@@H]1C(C)(C)CC(=O)C[C@@]12CO2 137543156 GWQJXYUIGNJSHB-WPCUQIPDSA-N 222.284 1.906 30 1 BDEF N#CC1CCN(c2cccc3ncnn23)CC1 1772607829 LVBPHSQMFKIYMO-UHFFFAOYSA-N 227.271 1.469 30 1 BDEF C=CC#CC#C/C(=C\C#CC#CC)[S@@](C)=O 205838104 ISQQWSFQBDDMBI-FIFPYPGSSA-N 226.300 1.468 30 1 BDEF COc1ccc(NN=C2C(=O)NCC[C@H]2C)cc1 2356443144 BLQSERRKDHUMDM-SECBINFHSA-N 247.298 1.619 30 1 BDEF Cc1cccc(-c2nnc(N=C(N)N)s2)c1C 28004615 BHPMNANLMGELBU-UHFFFAOYSA-N 247.327 1.727 30 1 BDEF C=C(CN(C)C)c1nc2cccc(O)c2[nH]1 587190820 OPJOFULVUOOIRD-UHFFFAOYSA-N 217.272 1.843 30 1 BDEF CC(NN(C)C)=C1C(=O)c2ccccc2C1=O 103834874 NENLVHNJBDLHQI-UHFFFAOYSA-N 230.267 1.406 30 3 BDEF CO/N=C/[C@H](C)CC#CCN1CCCC1 27875629 KADNFWFERWWRPI-RVROTUBLSA-N 208.305 1.744 30 1 BDEF C/C(O)=N\c1cnc(/C=C\CCCO)cn1 61927005 UOAHIZGGCHNXHI-HYXAFXHYSA-N 221.260 1.870 30 3 BDEF C[N+]1(C)CCN(c2cccc(C#N)c2)CC1 13470067 GHIGIIVRHYILQC-UHFFFAOYSA-N 216.308 1.455 30 1 BDEF O=C1OC/C(=C(/O)c2ccc(Cl)cc2)C1=O 104026678 LIBVQRVEIHDXBG-HJWRWDBZSA-N 238.626 1.735 30 3 BDEF COC(=O)C(=CC(=O)C=Cc1ccccc1)OC 2356744062 ZTNWJRLQUZKEDS-UHFFFAOYSA-N 246.262 1.972 30 1 BDEF COC(=O)c1cccc2c1C=CC(=O)C2=O 13862813 AVCUTXRRLVIDMP-UHFFFAOYSA-N 216.192 1.252 30 1 BDEF O=C1C(Br)=CC(=O)c2ncccc21 103269683 NTBVZFSCKSYPMP-UHFFFAOYSA-N 238.040 1.739 30 1 BDEF CCNc1cccc(NC(=O)C(=O)O)c1C#N 27847890 QBLYLEJWNDUQFE-UHFFFAOYSA-N 233.227 1.013 30 1 BDEF Cc1cc(C#N)cc(-c2cc(=O)[nH]c(N)n2)c1 103254704 UQEHOSOZZKMPOP-UHFFFAOYSA-N 226.239 1.199 30 1 BDEF Cn1c(/C(O)=C/C(=O)C(=O)O)cc2ccccc21 101021231 WCIRQFDVGHKKGH-XFFZJAGNSA-N 245.234 1.731 30 1 BDEF CCCCCCOC[n+]1ccn(C)c1/C=N/O 27553714 GTAAATRYBZPXRU-UHFFFAOYSA-O 240.327 1.675 30 1 BDEF C=CCNC(=O)c1cnn2c1NC(=C)C=C2C 102037414 QTAPXQCTPKLAOY-UHFFFAOYSA-N 230.271 1.599 30 1 BDEF N#Cc1cn(Cc2ccc(F)c(F)c2)[nH]c1=N 1857754660 WXKJLNWRCLNYRD-UHFFFAOYSA-N 234.209 1.494 30 1 BDEF C[C@@]12CCO[C@]13C=CC(=O)C=C3CC[C@H]2O 206023990 HDYSHQNXBBCXAE-AGIUHOORSA-N 220.268 1.372 30 3 BDEF Cc1cc2c(n1C)C(=O)C=C(N1CCCC1)C2=O 27302614 JHJKXPSOGSOKBH-UHFFFAOYSA-N 244.294 1.692 30 1 BDEF C=CCn1c(O)cc(=O)nc1SCCC 12733476 CRVWZFKOQMUVKK-UHFFFAOYSA-N 226.301 1.637 30 3 BDEF COc1ccc2c(c1)C=C1C(=O)ON=C1CO2 103257020 VZOYASQTMOLUHS-UHFFFAOYSA-N 231.207 1.384 30 1 BDEF O=C(O)[C@H]1CCCN1C(=O)[C@H]1CCC[C@@H]1S 26955879 SOGKSVJBPXZDIL-YIZRAAEISA-N 243.328 1.161 30 1 BDEF C/C(=N/OC[C@H](O)CNC(C)(C)C)C(C)C 28755716 WODBODFWXCRXHY-UXEDPAHQSA-N 230.352 1.784 30 1 BDEF CC=CC#CC=C[C@@H](O)[C@H](O)C=CCCCO 2356606067 BTNFVOSOJHJRTD-ZIAGYGMSSA-N 236.311 1.173 30 1 BDEF COc1cc2c(cc1OC)CC(=O)C=C2 34180662 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KAPLCNUZQYUZNG-UHFFFAOYSA-N 235.246 1.757 30 1 BDEF NC(=S)N/N=C1\CCCc2c(O)cccc21 96908475 UOPTWMZGUKRKMS-UKTHLTGXSA-N 235.312 1.266 30 1 BDEF C=CC[C@H]1C(=O)O[C@H]2CCN(C(=O)OCC)[C@H]21 27305225 HVBZENRYJFPJCR-UTLUCORTSA-N 239.271 1.335 30 1 BDEF O=C(O)[C@H](CS)Cc1cccc(F)c1 26969716 RWGXTYYOKYLFHK-QMMMGPOBSA-N 214.261 1.999 30 1 BDEF O=C1CCON1CC#CCN1[C@H]2CCC[C@@H]1CC2 28872678 SSMAVSKHSJRASD-BETUJISGSA-N 248.326 1.171 30 1 BDEF O=C1C=C(Cc2ccccc2)C(=O)CC1=O 169730536 OSFCAOZXNNWYBZ-UHFFFAOYSA-N 214.220 1.267 30 1 BDEF CC1(C)C[C@@H]2[C@H](O)C(=O)C[C@](C)(CC=O)[C@@H]2C1 2356284402 ZGPVLXMBBBNMMX-QPPBUOOMSA-N 238.327 1.968 30 1 BDEF C=C(C(=O)OCCC)[C@H](O)c1ccccn1 72180849 OQERXNPZUZGOAL-NSHDSACASA-N 221.256 1.624 30 1 BDEF C#CC[C@@H](C)OCN1C=CN(C)/C1=C/N=O 135881875 JXQBQPRGXRDSBS-UBYNWHESSA-N 221.260 1.656 30 1 BDEF C=CC[C@@H]1C(=O)OC[C@H]1NCc1ccccc1 13558781 YHBUFSVMAUABHW-QWHCGFSZSA-N 231.295 1.894 30 1 BDEF C=C1[C@H](O)C[C@]2(O)CC3=C(CC(C)(C)C3=O)[C@]12C 2356324282 PWVGNCHWQVNTRM-BYCMXARLSA-N 248.322 1.744 30 1 BDEF C/C(=N\Nc1ccccc1C(=O)O)C(=O)O 66075843 LYFFILJUMNENGO-IZZDOVSWSA-N 222.200 1.257 30 1 BDEF C=C1CCN2CC[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356497955 DUWDHZAOPSTHFG-VXGBXAGGSA-N 221.300 1.899 30 1 BDEF COC(=O)[C@H](/C=N/c1ccccc1)[N+](=O)[O-] 169688130 QAFCJZMHKDYDFV-FKVCUQLRSA-N 222.200 1.207 30 1 BDEF CO/C(=N/N1C[C@H]1C(F)(F)F)c1ccncc1 6004446 RKHQBHDYEQXEQS-BMVCNBJESA-N 245.204 1.636 30 1 BDEF N#C/N=C1\SCCCN1C[C@@H]1CCOC1 103209783 YNJFFQKHWLHPMC-ZJVCQKQLSA-N 225.317 1.299 30 1 BDEF CCC/C(=N\Nc1cccnc1)C(=O)O 1911574701 QRXBITNFSGEWPR-UKTHLTGXSA-N 207.233 1.734 30 1 BDEF CCCCN1C=C(C(=O)OCC)C(=O)CC1 61942769 ODIXZESGRDSDRC-UHFFFAOYSA-N 225.288 1.508 30 3 BDEF C=C1CO[C@@H]2C(C)=CC[C@@H]3[C@H](C)CC(=O)[C@]1(O)[C@@H]23 2356458271 JZVWUKAVQONLKS-WTIZUCLUSA-N 248.322 1.864 30 1 BDEF C[C@H](F)[C@H](N)c1nc2ccc(C#N)cc2[nH]1 587126720 XRQSFFDAUOUFKY-WKEGUHRASA-N 218.235 1.792 30 1 BDEF C#CCOC1=C(Cl)C(=O)c2cccnc2C1=O 1772598290 CZLRGEXHQYYSDF-UHFFFAOYSA-N 247.637 1.561 30 1 BDEF O=C1C=CC=C/C1=C\NN1CCCCC1 13122872 PYWGSGAKKJRPMR-ZHACJKMWSA-N 204.273 1.556 30 3 BDEF N#CCCn1nnc(-c2ccc([N+](=O)[O-])cc2)n1 13744416 ZLWHHRRZGNHXAQ-UHFFFAOYSA-N 244.214 1.162 30 1 BDEF C=C(C)[C@H](O)Cc1cc(C(=O)OC)ccc1O 14455174 ADJMAKIJBCRROI-GFCCVEGCSA-N 236.267 1.658 30 1 BDEF biogenic,in-vitro COCOc1cc(OC)ccc1C/C=N/O 6009889 ZGBIEVFQVXVPHP-WUXMJOGZSA-N 225.244 1.680 30 1 BDEF ON=Cc1cc(O)cc(-c2ccccn2)n1 2356495614 XLFYSDMKBLTHTJ-UHFFFAOYSA-N 215.212 1.657 30 1 BDEF CC(C)(C)N=C1C(=O)N=C2C=CC=CN21 2356808755 AJQIIDQRLIQMQD-UHFFFAOYSA-N 203.245 1.508 30 1 BDEF C=C[C@H](O)c1ccc(OC(C)=O)c(OC)c1 1772587067 JCROVTMYJOLFMK-JTQLQIEISA-N 222.240 1.840 30 1 BDEF Cc1ccc(/C=N/Nc2ncccn2)c(O)c1 1857543165 SSLJSNWYHJKHQF-OVCLIPMQSA-N 228.255 1.937 30 1 BDEF C=CCn1nc(C)c(-c2nc[nH]c3nccc2-3)n1 1857549672 RAAWBVZNXWCLCG-UHFFFAOYSA-N 240.270 1.662 30 1 BDEF C[C@@]12CCCC[C@]13O[C@@H]3C(=O)[C@@H](C#N)C2 6491243 FMXZQAROMDQACI-KXGXSXBTSA-N 205.257 1.817 30 1 BDEF CC1(C)C=C(/C(O)=N\CCCO)C(C)(C)N1[O] 101965432 CKSFWQFZFJOSPD-UHFFFAOYSA-N 241.311 1.470 30 1 BDEF CO[C@@](C)(CO)[C@@H]1CC=C(/C=N/O)CC1 28243692 YGCQOXSZAGRSSV-FXBXELPKSA-N 213.277 1.570 30 1 BDEF in-vitro CCC(=O)[C@H](O)CC(=O)C(=CC[C@H](C)O)CC 2356461803 VFYIEIQQAAQOCL-TVQRCGJNSA-N 242.315 1.393 30 1 BDEF COC(=O)/N=C1/NC[C@H](c2ccc(C)cc2)N1 27714511 UIPVWSZQCRYQKY-SNVBAGLBSA-N 233.271 1.351 30 1 BDEF O=C(/C=C/c1ccc2ccccc2n1)NO 34181187 BNYRHLWWOYGUBC-BQYQJAHWSA-N 214.224 1.753 30 1 BDEF Cc1ccc(N2C(=O)C[C@H](S)C2=O)cc1C 1911580308 BWNRIEBLEJKTGE-JTQLQIEISA-N 235.308 1.865 30 1 BDEF C=C(C)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1 141273498 TZSJAVRADXYUJU-UHFFFAOYSA-N 243.266 1.680 30 1 BDEF Oc1ncc(C=NNc2ccccc2)c(O)n1 263601146 KUCAEENKTLDCGM-UHFFFAOYSA-N 230.227 1.334 30 1 BDEF COc1ccc(/C=C/C=N/CC(=O)O)cc1 653700823 RCDRBWVNAJOFPR-KFKHOQBUSA-N 219.240 1.864 30 1 BDEF O=Cc1ccc2cc1OCC#C/C=C/C#CCO2 169363411 GKMAOWKEAMWGPO-OWOJBTEDSA-N 238.242 1.833 30 1 BDEF C=C1[C@H]2C[C@H]2[C@]2(C)C=C3OC(=O)C(CO)=C3C[C@@H]12 205278143 JIAZAZPRSFTUJT-ZBTLEPIDSA-N 244.290 1.948 30 1 BDEF N#C[C@@H](C(=O)C(N)=O)c1ccccc1Cl 1622661 YDWCLBRLSIFGGA-SSDOTTSWSA-N 222.631 1.002 30 1 BDEF COc1cc(/C=N\O)nc(-c2ccccn2)c1 100092204 JCTRJRHLGOKMCF-ZSOIEALJSA-N 229.239 1.960 30 1 BDEF in-vitro C=CC1([C@@H](N)C(=O)N2[C@H]3C[C@@H]3C[C@@H]2C#N)CCC1 101023775 DVSHKRPWQKYTCX-USZNOCQGSA-N 245.326 1.183 30 1 BDEF COC(=O)/N=C1/NC[C@H](c2cccc(C)c2)N1 27713235 OLLVZDTWVNJNSN-SNVBAGLBSA-N 233.271 1.351 30 1 BDEF C#CCCOCN1C=CN(C)C1=CN=O 1857539792 UPNRXCOKTCKGBI-UHFFFAOYSA-N 207.233 1.268 30 1 BDEF C[C@@H]1C(=O)C[C@@H]2[C@H](O)C3=C(CC(C)(C)C3=O)[C@]12C 2356584204 WSKPXCBLAKXKCH-KHIICPDOSA-N 248.322 1.888 30 1 BDEF O=C(CCCn1cc(-c2ccccc2)nn1)NO 40380592 CSRJGRBAYDZYQW-UHFFFAOYSA-N 246.270 1.231 30 1 BDEF C=C[C@@H]1[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)C[C@H](C)C2 96921445 SBVXFBLZBDSLKP-JNIYBQFBSA-N 244.338 1.933 30 1 BDEF C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H]2C[C@H]12 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C=C1C[C@@H]([C@H](O)c2ccccc2)OC1=O 28474911 SUHPYVRPWRNIIZ-WDEREUQCSA-N 204.225 1.592 30 1 BDEF C=C1C(=O)O[C@@H]2C(=O)[C@H](C)[C@@H]3C=CC(=O)[C@@H]3C[C@H]12 2356560536 UJAHACQOJAAPOU-NLANPTKMSA-N 246.262 1.064 30 1 BDEF O=C1C=C(Cc2ccccc2)NC(=O)C1=CO 2356589862 VTCGGRVUCQLJMI-UHFFFAOYSA-N 229.235 1.254 30 1 BDEF COC[C@](C)(O)[C@H]1CC=C(/C=N/O)CC1 28245094 BTFFCJQYTHIUTK-WKRXVSLGSA-N 213.277 1.570 30 1 BDEF in-vitro CC1=CC(=O)CC(C)(C)[C@@H]1C=C[C@@H](O)CO 2356733369 QNFGCJUWVHQNGF-ZYHUDNBSSA-N 224.300 1.457 30 1 BDEF C=CCC/C(S)=N\OS(=O)(=O)O 62592219 KNMOUCZFEMPNKQ-UHFFFAOYSA-N 211.264 1.015 30 1 BDEF in-vitro CC1=C(OC[C@H](O)CN=[N+]=[N-])[C@H](C)SC1=O 49069300 DHCAUTYUDFEEIE-NKWVEPMBSA-N 243.288 1.610 30 1 BDEF CC(=O)C=CC=C1C(C)(C)C[C@@H](O)C[C@]1(C)O 2356371793 QJSJDEFQLIJNJI-RISCZKNCSA-N 238.327 1.990 30 1 BDEF COc1cc(-c2ccccn2)nc(C=NO)c1O 2356476836 QONLEXSGDBNGHM-UHFFFAOYSA-N 245.238 1.666 30 1 BDEF CCCCC1=C(OC)C(=O)C=C(OC)C1=O 299854964 ARBMMYGNKUVJDB-UHFFFAOYSA-N 224.256 1.759 30 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BDEF C[C@H](/N=C(\NC#N)Nc1ccncc1)C1CC1 13233360 YVEOIBPXMPCJNQ-VIFPVBQESA-N 229.287 1.719 30 1 BDEF CC(C)/C=C1\CC[C@H](CN2CCOCC2)C1=O 17198753 WTWDKDAPMWDNCU-CNELAYHGSA-N 237.343 1.880 30 1 BDEF CC(=O)C1=C(O)C(=Cc2ccccc2)OC1=O 1857626339 YWLJVGQCUNWGMU-UHFFFAOYSA-N 230.219 1.985 30 1 BDEF CCC[C@H]1O[C@H]1c1cc(OC)cc(=O)o1 2356715196 FPVKJUGUZIMQFF-LDYMZIIASA-N 210.229 1.888 30 1 BDEF O=C(O)[C@@H](CS)Cc1cccc(F)c1 26969709 RWGXTYYOKYLFHK-MRVPVSSYSA-N 214.261 1.999 30 1 BDEF C[C@H]1CC=CC(=O)CC=C[C@H](O)CC(=O)O1 2356720492 BKNQGBKAJUUPBQ-ONGXEEELSA-N 224.256 1.144 30 1 BDEF Cc1cc(Cc2cccc(C#N)c2)n(O)c(=O)c1 299833828 IUVHERDYLCGADQ-UHFFFAOYSA-N 240.262 1.857 30 1 BDEF N#Cc1nc(Cl)cc2nc([C@H](N)C3CC3)[nH]c12 587255775 QTYARUUAKJRAIK-SECBINFHSA-N 247.689 1.893 30 1 BDEF C=C(C)[C@H]1Oc2ccc(C(=O)OC)cc2[C@@H]1O 12153571 ZQTUKLOPEQEDKS-NWDGAFQWSA-N 234.251 1.844 30 1 BDEF endogenous,in-man C#CCOC1=NO[C@@]2(C1)C[C@@H]1CC[C@H](C2)N1 103043622 ZZGRJSNLGGARSQ-PEGIJTEDSA-N 220.272 1.023 30 1 BDEF 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COC(=O)c1ccccc1NC(=O)N1C[C@H]1C#N 27559260 YTZKJRIUIMANRW-ARAKYBCZSA-N 245.238 1.213 30 1 BDEF C#CCCOCN1C=CN(C)/C1=C/N=O 136852066 UPNRXCOKTCKGBI-NTMALXAHSA-N 207.233 1.268 30 1 BDEF CC#Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3 587954043 ZYABADCLVAQFJR-UHFFFAOYSA-N 225.251 1.819 30 1 BDEF CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=N)N)C2 4984223 CWMGZGKODMAKJE-DUDMUMEWSA-N 208.309 1.672 30 1 BDEF CC1(C)C[C@@H]2C(=O)CC[C@H](O)[C@]3(C)O[C@@H]3C[C@H]21 2356433365 IALDDFDKLPTASH-JMEFFGAQSA-N 238.327 1.920 30 1 BDEF CC(=O)C=C1C(C)(C)C[C@@H](O)C[C@@]1(C)O 2356438580 KXFJKYPPYSBBIU-BXKDBHETSA-N 212.289 1.434 30 1 BDEF O=Cc1ccc2cc1OCC#C/C=C\C#CCO2 28901198 GKMAOWKEAMWGPO-UPHRSURJSA-N 238.242 1.833 30 1 BDEF C[C@@H](O)C=C[C@]1(O)C=CC(=O)CC1(C)C 2356726960 BZYRKOLLJAWIFZ-SKDRFNHKSA-N 210.273 1.210 30 1 BDEF C/C(CC(C)C)=N/N=C1\NC(=O)CS1 299820908 JFDOPFNDISOBJR-XFFZJAGNSA-N 213.306 1.627 30 1 BDEF C#C[C@@H](CC)OCN1C=CN(C)C1=CN=O 1857571608 CECHKRCXXNPVOX-JTQLQIEISA-N 221.260 1.656 30 1 BDEF C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)[C@H]2C(=C)CC[C@H]12 105481721 BFJZGJOZEZXOIT-QMVSFRDZSA-N 246.306 1.987 30 1 BDEF N#C[C@H](C(=O)O)[C@H]1C(=O)Nc2ccc(F)cc21 100947706 OBJNJNCPBZUIBA-CBAPKCEASA-N 234.186 1.086 30 1 BDEF COc1cccc(-c2nnc(N=C(N)N)s2)c1 28000369 SOHACBBAFFHAQK-UHFFFAOYSA-N 249.299 1.119 30 1 BDEF CSC(=O)C#CC(C)(C)N1CCCC1 34049961 WYJGZRRCFJXVOL-UHFFFAOYSA-N 211.330 1.754 30 1 BDEF N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1 13473901 SXNUNNAPZNTPQV-RYUDHWBXSA-N 235.331 1.409 30 1 BDEF in-vivo CC(=O)Nc1ccc2c(c1)[C@@H](CC#N)C(=O)N2 101597998 PHUHSVPYODZXAY-SECBINFHSA-N 229.239 1.594 30 1 BDEF CC(C)=NNc1ccc(-n2ccnc2C)nn1 27710451 ZQGUGIMZPXNNDV-UHFFFAOYSA-N 230.275 1.778 30 1 BDEF O=C1C2=C(OCC2)C(=O)c2ccccc21 14612346 JPXSZZLSOYKPTA-UHFFFAOYSA-N 200.193 1.740 30 1 BDEF C[C@H](O)/C=C/[C@@]12O[C@@]1(C)CC(=O)CC2(C)C 100776610 DZVNWYFIADDOQC-UVBXIZNLSA-N 224.300 1.840 30 1 BDEF endogenous,in-man OC[C@H]1C[C@@H]2CCN1C[C@@H]2C#Cc1ccccc1 39042476 OFNRRJIDWMSULE-HRCADAONSA-N 241.334 1.741 30 1 BDEF CCCCN(CC#N)C(=O)[C@@H](N)C(C)(C)C 14948838 PCWVHZMRXVIRBL-SNVBAGLBSA-N 225.336 1.512 30 1 BDEF CC[C@@H](O)CNC1=CC(=O)c2ccccc2C1=O 1911570646 JIVHUCWKSFJOKJ-SECBINFHSA-N 245.278 1.310 30 1 BDEF C=C(C)[C@H](CCCC(=O)O)CC(=O)O 85598896 OOJAVYUZAPJSNQ-MRVPVSSYSA-N 200.234 1.908 30 1 BDEF in-vitro O=C(O)/C(O)=C/C(=O)c1c[nH]c2cccc(O)c12 102407325 LPJNBLCJMHBXGO-WMZJFQQLSA-N 247.206 1.583 30 1 BDEF CCCCCNc1nc(C(N)=O)cnc1C#N 66097386 ZPMJBWWOVROIQE-UHFFFAOYSA-N 233.275 1.049 30 1 BDEF CC#CC#CC#C/C=C/C=C/CC(=O)OC 238761040 BUIGZYBJBUPGAU-HULFFUFUSA-N 212.248 1.692 30 1 BDEF O=S(=O)(c1ccc(Cl)cc1)[C@H]1CO1 96923567 IZVNKVIUDMBJGG-QMMMGPOBSA-N 218.661 1.470 30 1 BDEF COc1ccc(-c2nc(C(=O)NO)co2)cc1 653701686 DCILHVKLPHCSLK-UHFFFAOYSA-N 234.211 1.469 30 1 BDEF CC(C)=CC(=O)c1cc(C(=O)O)cc(O)c1O 13334606 VHWIAVGCDWNKCX-UHFFFAOYSA-N 236.223 1.945 30 1 BDEF CCNC(=O)Nc1cc(N)c(C#N)c(OCC)n1 14960091 BUHUUNCDPICPOE-UHFFFAOYSA-N 249.274 1.076 30 1 BDEF CCO/N=C(\C)C1=C(C)NC(=O)N[C@H]1CC 71329969 PQJPOVPXNXDBGW-PFMRQGHBSA-N 225.292 1.764 30 1 BDEF C=CCNc1nc2ccsc2c(=O)n1C 299818605 AEXJXAXGKOJREA-UHFFFAOYSA-N 221.285 1.593 30 1 BDEF C=CCc1cccc2nc([C@H](N)C3COC3)[nH]c12 587255766 QJQVKQDANVOVSG-GFCCVEGCSA-N 243.310 1.938 30 1 BDEF CCCN/C(C)=C1\C(=O)C=C(C)OC1=O 103171900 LJWPQDQEFITXDR-CSKARUKUSA-N 209.245 1.290 30 1 BDEF C=C/C=C\C#CC#CC#C/C=C\COC(C)=O 238742579 LAZFCCLGTKLHOX-QPUBEDRZSA-N 224.259 1.858 30 1 BDEF N#Cc1cc(-c2ccncc2)c(/C=N/N)nc1O 6536 KJRKRHGTENMKAI-FRKPEAEDSA-N 239.238 1.013 30 1 BDEF COc1c(O)ccc2c1C(=O)C(O)=C(C)C2=O 14815164 LGSDDPWOJAQIKE-UHFFFAOYSA-N 234.207 1.612 30 1 BDEF C=C1[C@H](O)[C@@H]2O[C@]23C[C@@H]2C=C(C)C(=O)[C@@H]2[C@]13C 2356537876 JRDLQSLNJLZYQK-NNHPCIIKSA-N 232.279 1.226 30 1 BDEF CC(=O)C=C[C@]12O[C@@H]1C[C@H](O)CC2(C)C 2356753530 GQIHAQRDYXHIAG-UMNHJUIQSA-N 210.273 1.450 30 1 BDEF C=C[C@@H]1OC(C2CCCCC2)=N[C@H]1CO 28359172 QQULKIIBIKMAGK-QWRGUYRKSA-N 209.289 1.911 30 1 BDEF C#C[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587402880 IUJUFQBRWQAYKH-ZDUSSCGKSA-N 215.252 1.934 30 1 BDEF C[C@@H](O)Cc1nc2cccc(C#N)c2[nH]1 586893722 WFDTZAMFNNAEIC-SSDOTTSWSA-N 201.229 1.358 30 1 BDEF CC[C@@H](N)/C(CCCCCC(=O)O)=N/O 103179641 JWBZYLXQYGWPFQ-WLDSJTMESA-N 216.281 1.589 30 1 BDEF Cc1ccc(C(=O)C[n+]2ccn(C)c2)c(C)c1 26378502 LNWRQTHILORVSD-UHFFFAOYSA-N 229.303 1.812 30 1 BDEF CC(C)(C)NC[C@@H](O)CO/N=C\C1CC1 28756457 VOHIPQMYFVAQPS-YRVKEHPISA-N 214.309 1.148 30 1 BDEF CC1(C)C[C@@H]2C(=O)CC[C@H]3O[C@]3(C)C[C@H](O)[C@H]21 35066282 LPQILJLNNPWGIC-KSXHLQSHSA-N 238.327 1.920 30 1 BDEF CC1=CC(=O)[C@H]2[C@H](C[C@H]3CC[C@@H]2N3C)O1 85943561 RFZMUWZRJVMKQG-QCZKYFFMSA-N 207.273 1.341 30 1 BDEF N#Cc1cccc2nc(C3(O)CCOCC3)[nH]c12 586913206 JYUBMQVABJHCNT-UHFFFAOYSA-N 243.266 1.433 30 1 BDEF C=C1CN(C)c2c(C#N)cc(C#N)c(=S)n21 1857606641 FMJIFTWWVSVXBI-UHFFFAOYSA-N 228.280 1.881 30 1 BDEF C[C@H]1C(=O)ON(c2ccccc2)C(=O)N1C 212962 ARLPOBGIRIHHJE-QMMMGPOBSA-N 220.228 1.405 30 1 BDEF COC[C@](C)(O)[C@@H]1CC=C(/C=N/O)CC1 28245111 BTFFCJQYTHIUTK-FXBXELPKSA-N 213.277 1.570 30 1 BDEF in-vitro C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@]1(C)[C@H]3[C@]2(O)OC 2356532550 OPARSMKSWUKZBM-WHCZJHEKSA-N 238.327 1.552 30 1 BDEF CCC1=CC(=O)[C@]2(C)[C@H](O)CC(CO)=CC[C@H]12 2356717060 GFYHPKUYDFUKNL-BZPMIXESSA-N 236.311 1.601 30 1 BDEF C=C1OC(=O)C2=C1O[C@@H]1C=CC[C@@](C)(C1)C2=O 38302502 COKNIVREILOCGA-OQPBUACISA-N 232.235 1.635 30 1 BDEF N[C@H]1Cc2cccc(C(F)(F)F)c2N(O)C1=O 84759173 GUPFBAXEAKMYBJ-ZETCQYMHSA-N 246.188 1.311 30 1 BDEF COC1=C(OC)C(=O)c2sc(C)cc2C1=O 238752058 JWOLCZTYVIHJAM-UHFFFAOYSA-N 238.264 1.940 30 1 BDEF CC[C@H](C)C(=O)C1=C(O)[C@H](C)[C@H](C)OC1=O 473249672 XYBWMANIANAHHR-RNJXMRFFSA-N 226.272 1.995 30 1 BDEF CN/C(=N/C#N)N[C@H]1CCCc2cc(C)cnc21 169319378 SKQMKABTNASOGM-NSHDSACASA-N 243.314 1.414 30 1 BDEF C#C[C@H](C)ON=C1C[C@@H]2CC[C@H](C1)N2C 13780848 YKHUDEZNZSKVOC-ZMLRMANQSA-N 206.289 1.637 30 1 BDEF CC/C(C)=N\OC[C@H](O)CNC(C)(C)C 27705070 PGSYUSXVEWBNIB-PEHNMLCRSA-N 216.325 1.538 30 1 BDEF COC(=O)[C@@H](Cc1ccccc1)[C@@H]1CO1 26721615 JLQDDBTZSAHWHO-QWRGUYRKSA-N 206.241 1.417 30 1 BDEF CC(C)(C)NC(=O)C(=O)/C=C/c1ccc(O)cc1 72172052 HPOLSHDRIBERQI-RMKNXTFCSA-N 247.294 1.889 30 1 BDEF C=CCN1[C@H](CO)[C@H](c2ccccc2)[C@@H]1C#N 203473559 KOJXNOJWXKNUHC-BFHYXJOUSA-N 228.295 1.525 30 3 BDEF CC#CC#CCc1cccc(O)c1C(=O)OC 217010611 MQLPTPFGADWDGZ-UHFFFAOYSA-N 228.247 1.748 30 1 BDEF Cc1ccc(-c2nnc(N=C(N)N)s2)c(C)c1 27998688 IPBZPRGBJKKCFS-UHFFFAOYSA-N 247.327 1.727 30 1 BDEF C=CCCC(=O)c1c(O)ccc(O)c1O 145586924 FITAIRLLRQWURS-UHFFFAOYSA-N 208.213 1.952 30 1 BDEF N#Cc1cccc2nc([C@H](N)C3CC3)[nH]c12 587255246 AGAPXXLTRZMQAT-SNVBAGLBSA-N 212.256 1.844 30 1 BDEF O=S(=O)(/N=C1/CCCN1)c1ccc(F)cc1 12409011 CYDJOXKSKABQDT-UHFFFAOYSA-N 242.275 1.296 30 3 BDEF C/C=C\[C@@H]1C(OC)=CC(=O)[C@H]1CC(=O)OC 15203024 WEXBONOFEQOHQL-NSVKDGAOSA-N 224.256 1.471 30 1 BDEF O=[P@]12OCC=C[C@H](C[C@@H](CC3C#C3)O1)O2 169331916 SDDRMXPOIGQJML-IQMDTDKHSA-N 226.168 1.878 30 1 BDEF COc1ccc(NC(=O)CC[S+](C)C)cc1 26990989 JGPZMEHJMLIJKC-UHFFFAOYSA-O 240.348 1.902 30 1 BDEF O/N=C/c1nccn1-c1ccc(F)cc1 103247513 ONDRGSLTPMORJB-NTUHNPAUSA-N 205.192 1.820 30 1 BDEF C[C@@]12OC(=O)[C@H](C#N)[C@@]1(C)[C@H]1C(=O)CCC[C@@H]12 195460392 ORLVDTSQPRWNMF-CZSHUTAWSA-N 233.267 1.447 30 1 BDEF NCc1cccc(/N=C(\N)c2ccccn2)c1 13780457 LGMPWSAIZBFUPS-UHFFFAOYSA-N 226.283 1.577 30 1 BDEF C=C1C[C@@]2(C(=O)NC(C)(C)C)C=CC(=O)[C@@H]1C2 53242667 YEIYLWANUWMSGS-YGRLFVJLSA-N 233.311 1.993 30 1 BDEF C[C@@H]1CC[C@@H]2[C@H](C1)[C@@H]1O[C@@H]1[C@H]1COC(=O)[C@@]21C 2356540253 RGKHWBMZWVZHFX-RGPDCTALSA-N 236.311 1.999 30 1 BDEF N#Cc1ccc2nc3cscc3c(=O)n2c1 27564664 MFSTYNZNBGZJCG-UHFFFAOYSA-N 227.248 1.781 30 1 BDEF NCCCO/N=C\c1cccc(C(=O)O)c1 45258751 NGWQDBYJQMEASV-JYRVWZFOSA-N 222.244 1.084 30 1 BDEF C[C@@H]1CC=C2[C@H]1C[C@@]1(O)C(=O)C[C@@]2(C)[C@]1(C)C=O 2356390758 CIJCUQVULTWIOX-AVFNUOGKSA-N 248.322 1.888 30 1 BDEF N=C(NO)N/N=C/c1ccc(Cl)cc1 26839682 ZWVAPQNEIBUJSS-VZUCSPMQSA-N 212.640 1.177 30 1 BDEF C=C(C[C@H](O)c1ccccc1)C(=O)OC 34145690 CNSZHCJOKDGJQU-NSHDSACASA-N 206.241 1.839 30 1 BDEF N/C(=N\O)NCCCCc1ccccc1 96908099 ZKEQNQWTPBPBJI-UHFFFAOYSA-N 207.277 1.303 30 1 BDEF CC1(C)C[C@@H]2[C@H](O)C(=O)C[C@@](C)(CC=O)[C@@H]2C1 2356284400 ZGPVLXMBBBNMMX-HEQLZXTPSA-N 238.327 1.968 30 1 BDEF C[C@]1(O)CC(=O)C=C[C@H]1Nc1ccccc1 61931262 VMFGHKYGJBXECG-OLZOCXBDSA-N 217.268 1.747 30 3 BDEF CO/N=C\c1cn2c3c(cccc13)C(=O)NCC2 13584515 MPYDWEZEBNJFME-CHHVJCJISA-N 243.266 1.365 30 1 BDEF CC(C)[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1 14947507 WWTVQQHRDCLKFR-TUAOUCFPSA-N 235.331 1.278 30 1 BDEF COC[C@@](C)(O)[C@@H]1CC=C(/C=N/O)CC1 28245104 BTFFCJQYTHIUTK-FYLRKMKASA-N 213.277 1.570 30 1 BDEF in-vitro COc1cccc(C#Cc2nncc(C)n2)c1 28701676 ZDORFMORGROZIL-UHFFFAOYSA-N 225.251 1.588 30 1 BDEF N/C(=N/CCCn1ccnc1)c1ccncc1 49054116 QLGXCBVTFYFLRC-UHFFFAOYSA-N 229.287 1.074 30 1 BDEF C[C@@H]1CCCCC[C@H](O)C(=O)/C=C/C(=O)O1 141914536 OFRQIORIBGXHBF-PSFRMBJNSA-N 226.272 1.368 30 1 BDEF CCCCC1=C(O)C(=O)C=C(OC)C1=O 299863216 OWUAHBCSMHXJOY-UHFFFAOYSA-N 210.229 1.671 30 1 BDEF Cc1nc2c(C#N)cnn2c2ncccc12 1772588679 JFKBVBLPFAJHRY-UHFFFAOYSA-N 209.212 1.458 30 1 BDEF N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCCC1 13560892 YXAYKXKMMGMPEY-RHYQMDGZSA-N 233.315 1.017 30 1 BDEF CO/N=C(\C1=CCCN(C)C1)C(F)(F)F 27638054 ZCMSIAOBLBPCMZ-MDWZMJQESA-N 222.210 1.813 30 1 BDEF Clc1cccc2c(N=C3NCCN3)n[nH]c12 66165820 IVRZKTAWAHLCMO-UHFFFAOYSA-N 235.678 1.397 30 1 BDEF O=C(Cc1ccc(-c2ccccc2)cn1)NO 72110203 AEGAJIAIIQYEDJ-UHFFFAOYSA-N 228.251 1.797 30 1 BDEF CC1=C[C@H](O)CC(C)(C)[C@H]1C#C[C@@H](C)O 96015164 GGHORLDEHPNAFJ-WOPDTQHZSA-N 208.301 1.724 30 1 BDEF in-vitro,metabolite C=CCc1cccc2nc([C@@]3(N)CCOC3)[nH]c12 587248139 FKTFMOFFNOYFEA-CQSZACIVSA-N 243.310 1.866 30 1 BDEF C#CCOc1nc2cccc(C)c2c(=O)o1 1857757962 SCYFYGWMUGITLN-UHFFFAOYSA-N 215.208 1.508 30 1 BDEF COc1ccc(N/N=C(/C(C)=O)C(=O)O)cc1 220365273 MZHFFTDQLZNXTK-RAXLEYEMSA-N 236.227 1.137 30 1 BDEF O/N=C/c1cc[n+](Cc2cccs2)cc1 45260200 DZMWSKBWRYYVLU-UHFFFAOYSA-O 219.289 1.892 30 1 BDEF CC(=O)[C@]12C[C@H]3CC[C@H](O)[C@@H](C)[C@]3(C)[C@H]1O2 100772085 IDTQMVOQRHWPMV-PSIUUCFYSA-N 224.300 1.530 30 1 BDEF endogenous,in-man CC1(C)OC(=O)C(/C=N/c2ccccn2)=C(O)O1 101646234 JCKGTBVVPCXFNP-VGOFMYFVSA-N 248.238 1.863 30 1 BDEF C[n+]1cn(-c2ccccc2)cc1/C=N/O 29251186 DZLXENJMWWCQLI-KPKJPENVSA-O 202.237 1.110 30 1 BDEF CN1CCC[C@H]1CC#CCN1CCCC1=O 29330763 FBTVOQXINZWZAL-GFCCVEGCSA-N 220.316 1.097 30 1 BDEF CC(=O)OC/C=C(\C)C(=O)/C=C/C(C)(C)O 219491164 UQVOYRKLYJVPHW-PDTNFJSOSA-N 226.272 1.392 30 1 BDEF COc1ccc2c(c1OC)C(=O)C(O)=C(C)C2=O 73166841 OZNDFIHQPNQYAW-UHFFFAOYSA-N 248.234 1.915 30 1 BDEF biogenic,in-vitro COc1cccc(C#Cc2nnn3c2CCC3)c1 96907575 KSESGTJXSAPNER-UHFFFAOYSA-N 239.278 1.633 30 1 BDEF COC(=O)c1c(C)nc(C)c2c1C(=O)C=CC2=O 95605603 OQQVVWOLFDHEGI-UHFFFAOYSA-N 245.234 1.420 30 1 BDEF C#CC[C@](O)(c1ccccc1)c1cncnc1 2356284229 SMOWXUAANKDUPE-AWEZNQCLSA-N 224.263 1.736 30 1 BDEF CN(C)CC#Cc1ccc2c(c1)OCO2 26575378 OJSWLFGDAOSKMO-UHFFFAOYSA-N 203.241 1.328 30 1 BDEF O=N/C(=C1\NOC(=O)N1)c1ccccc1 104036264 RGMVDYZRNORCIY-FPLPWBNLSA-N 205.173 1.324 30 3 BDEF C=C1C(=O)[C@@H]2O[C@]23C[C@@H]2CC(C)(C)C[C@@H]2[C@]13C=O 2356489837 MFGSTGRFOHGVEG-YLHIVMMESA-N 246.306 1.904 30 1 BDEF N#C[C@@H](C(=O)Nc1ccc(O)cc1)C(=O)C1CC1 13760282 GOUFPFWHXUHOKP-LLVKDONJSA-N 244.250 1.450 30 1 BDEF Cc1oncc1CNC1=CC(=O)C[C@H](C)C1 102949938 YYXCBHXFXWWCLM-MRVPVSSYSA-N 220.272 1.956 30 1 BDEF N#Cc1ccncc1C1=C[C@H]2CNC[C@H](C1)C2 101576625 CHUVPNWRFUBJRL-QWRGUYRKSA-N 225.295 1.966 30 1 BDEF C=CCOC(=O)C1=CS[C@@H]2[C@@H](CC)C(=O)N12 27519155 LFKUUYIWUVNJEI-OIBJUYFYSA-N 239.296 1.498 30 1 BDEF CC(C)N[C@H](C)[C@@H](O)COc1ccccc1C#N 28768498 PEKQOLFZURMVFB-YPMHNXCESA-N 248.326 1.684 30 1 BDEF COc1cc2c(/C=N/NC(=N)N)c[nH]c2cc1C 1857556315 DXVXJTQJDLVPTD-OMCISZLKSA-N 245.286 1.302 30 1 BDEF C=C(CO)[C@]1(O)C[C@]2(C)C(=CC1=O)C=CC[C@@H]2C 2356335417 ZLWMXKXCYUUHDB-NZVBXONLSA-N 248.322 1.768 30 1 BDEF C[C@@H]1C(=O)C[C@@H]2[C@@H](O)C3=C(CC(C)(C)C3=O)[C@@]12C 2356584205 WSKPXCBLAKXKCH-NIZQDONLSA-N 248.322 1.888 30 1 BDEF CC(N)=C1C(=O)C(=O)N(C)[C@H]1c1ccccc1 2356586135 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C[C@]12O[C@@]3(C)O[C@@]3(C)[C@]3(C)O[C@]3(C)[C@@]1(C)O2 1863450 GKBCLQUAMHOKQE-KUDAMMAASA-N 226.272 1.574 30 1 BDEF O/N=C1/c2ccccc2OC[C@@H]1n1cncn1 101040651 WINMZKDOLHKCAJ-ZQQXWWNKSA-N 230.227 1.090 30 1 BDEF CC=CC=CC(=O)C1=C[C@](C)(O)C(=O)C(C)=C1O 2356599958 SJEYUYPBCPRFNM-AWEZNQCLSA-N 248.278 1.780 30 1 BDEF C[C@@H]1CC(=O)NN=C1c1ccc(C#N)cc1 34384588 GSENDMUBLCAYIT-MRVPVSSYSA-N 213.240 1.418 30 1 BDEF CC#Cc1nc2cc([N+](=O)[O-])cnc2[nH]1 587953755 SKUUOLQNYSXIFA-UHFFFAOYSA-N 202.173 1.238 30 1 BDEF N#CCOC1=CC(=O)c2ccccc2C1=O 1857619859 UUEFKORSVSBIRS-UHFFFAOYSA-N 213.192 1.490 30 1 BDEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)C(=C)[C@@H]1CCC(=C)[C@@H]12 14454409 XYWIETPXXWYOFO-ZUWCUPBKSA-N 246.306 1.987 30 1 BDEF endogenous,in-man CCCCC1=CC2=CC(=O)[C@@](C)(O)C(=O)C2=CO1 8860600 DHVISFQSWKKTCX-CQSZACIVSA-N 248.278 1.804 30 3 BDEF N#Cc1nc2cc(Cl)ccc2c(=O)o1 26398693 SLHGVHARGJTRHW-UHFFFAOYSA-N 206.588 1.713 30 1 BDEF O=[S@@]1NC(Cc2cc3ccccc3o2)=NO1 34489282 AJGLUVFNXRFCKB-MRXNPFEDSA-N 236.252 1.487 30 1 BDEF CC1(C)[C@H]2[C@@H]3O[C@H]3[C@@H]1CCC21OCCO1 195477298 YHJKNGZRZWKGQZ-AXTSPUMRSA-N 210.273 1.563 30 1 BDEF C#CCCCOCN1C=CN(C)C1=CN=O 1857572011 RCKLABVCEJYKNZ-UHFFFAOYSA-N 221.260 1.658 30 1 BDEF O=C1N[C@H](C(=O)O)CCCCCC[C@@H]1CS 13760973 MWNHNWDDMZYRSH-BDAKNGLRSA-N 245.344 1.456 30 1 BDEF in-vivo CC(=O)N(C)[C@@H](C)C#CCn1cncc1C 13823305 URDOSWCAZYOAJH-JTQLQIEISA-N 219.288 1.062 30 1 BDEF CC(C)(C)/C(=N\Nc1cccnc1)C(=O)O 1911578288 LKXDVZYBHXLRJU-ZROIWOOFSA-N 221.260 1.980 30 1 BDEF C#C[C@@H](CC)OCN1C=CN(C)/C1=C/N=O 135881707 CECHKRCXXNPVOX-DFYQSJSGSA-N 221.260 1.656 30 1 BDEF CC(=O)C1=C[C@@]2(C)[C@@H](CC[C@@H](O)[C@@H]2C)CC1=O 85884079 ZKOZDFWTXYIUDZ-TWOBJEBXSA-N 236.311 1.888 30 1 BDEF in-man N#Cc1c(N2CCOCC2)[nH]c2cccnc12 13490331 SHHBQFRXJWPATH-UHFFFAOYSA-N 228.255 1.271 30 1 BDEF C=C1c2oc(=O)cc(OC)c2[C@@H](O)O[C@@H]1C 2356723418 ITQMCGGDQIPRJM-KBUNVGBDSA-N 224.212 1.071 30 1 BDEF COC[C@H](OC)[C@H]1CC=C(/C=N/O)CC1 26837078 WUAOVHRIAPULPF-WKRXVSLGSA-N 213.277 1.834 30 1 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CC[C@@H]1[C@H]2N/C(=N\C#N)N[C@H]1c1ccccc1O2 103174763 VJBNLOPNNQAGAF-AXTRIDKLSA-N 242.282 1.502 30 1 BDEF CC(=O)C=C[C@@H]1OC(C)(C)[C@@H](O)CC[C@@]1(C)O 2356422950 ZGBKKWYCXXLAKY-GMXVVIOVSA-N 242.315 1.201 30 1 BDEF CC=CCCCCCC(=O)[C@@H]1O[C@H]1C(N)=O 2356502141 YUECGMSTXADJQV-WDEREUQCSA-N 225.288 1.335 30 1 BDEF CC[C@H](CO)NC(C)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356636327 DTEXUFBRQZUASL-GBIKHYSHSA-N 237.343 1.866 30 1 BDEF C=C1[C@@H]2[C@@H](OC)[C@H](C[C@H]2CO)[C@]1(C)CCC=O 2356779193 NXUXKEMXNHRMSP-HTVCTNPSSA-N 238.327 1.801 30 1 BDEF CC(=O)[C@H](Cc1ccccc1)OS(C)(=O)=O 34182518 SJGXTFVRKNDVEC-NSHDSACASA-N 242.296 1.163 30 1 BDEF CCCC/C(C)=N\N=C1NC(=O)CS1 1857760022 PSONJGMGMGJFAN-XFFZJAGNSA-N 213.306 1.772 30 1 BDEF CC(=O)C1=C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C 169329464 DVTGOUULAGTLMM-REAQECSSSA-N 234.295 1.808 30 1 BDEF Cn1nccc(/C=C/C(=O)c2ccccc2)c1=O 29129536 MUMMRCWONRUONC-BQYQJAHWSA-N 240.262 1.676 30 1 BDEF CCCC#CCO/N=C1\CN2CC[C@@H]1C2 27890509 YEYTYQIPKVEYCA-GXZRWPEMSA-N 206.289 1.498 30 1 BDEF CCC[C@H](O)C(=O)C=CC[C@@H]1OC(=O)C[C@H]1C 2356538325 AQBDNVSAYLLLQP-SCVCMEIPSA-N 240.299 1.614 30 1 BDEF COc1ccc(C#Cc2nccn2C)cc1 34410772 BSMDKDMKIOXZIM-UHFFFAOYSA-N 212.252 1.829 30 1 BDEF Cc1cc(C[n+]2ccc(/C=N/O)cc2)on1 45255347 RZIGZBMEAHULNE-UHFFFAOYSA-O 218.236 1.127 30 1 BDEF O=C1C=C/C(=C\NNC2=NCCCCC2)C(O)=C1 15974604 RWNPBVUYCJELOG-MDZDMXLPSA-N 247.298 1.518 30 3 BDEF C=C(c1ccccc1)[C@H]1OC[C@@H](N)CO1 101103640 PMIOQLXBGJWLBZ-HAQNSBGRSA-N 205.257 1.400 30 1 BDEF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@@H]1[C@@]3(C)C(=O)C=C[C@]123 2356488383 KKEMJECGJYQXLI-MYTZALNGSA-N 232.279 1.719 30 1 BDEF C#Cc1[nH]nc2c1Cc1cc(OC)c(OC)cc1-2 28954384 FFYURPALMHSIBJ-UHFFFAOYSA-N 240.262 1.979 30 1 BDEF C=CCc1cc(O)c(O)c(CN2CCOCC2)c1 299863060 KMXOWJFOLCUMAK-UHFFFAOYSA-N 249.310 1.659 30 1 BDEF C[S+](C)CC(=O)NCCc1ccccc1 299822101 OYMCBRPJLVBEAA-UHFFFAOYSA-O 224.349 1.223 30 1 BDEF N#Cc1ccc(-c2cn3ccnnc3n2)cc1 1857635070 UAHRGWQDNNGNBW-UHFFFAOYSA-N 221.223 1.663 30 1 BDEF N#Cc1cn(C(=O)C2CC2)c2ncccc12 1857766480 SLTHDOFUCDXVQM-UHFFFAOYSA-N 211.224 1.958 30 1 BDEF C#CCNC(=O)CCP(=O)(OCC)OCC 1772605156 LPNWXVWOYQGMBI-UHFFFAOYSA-N 247.231 1.392 30 1 BDEF Cc1nnc(C)n1NC=C1C=CC(=O)C=C1 13130489 AWLONFQXGGYBCT-UHFFFAOYSA-N 216.244 1.017 30 3 BDEF CC1(C)C=C2C(=O)C=C(CCO)[C@@](C)(O)[C@H]2C1 2356395454 PRNLRGRQFCJOFS-SMDDNHRTSA-N 236.311 1.601 30 1 BDEF CCCCC[C@]1(OC)C[C@@H]2O[C@H]2C(=O)O1 2356719051 NINCXQRSQVSCLG-IQJOONFLSA-N 214.261 1.624 30 1 BDEF N#Cc1nc(Cl)cc2nc([C@H]3CCOC3)[nH]c12 586912474 SVGNCWLAPAPKLJ-LURJTMIESA-N 248.673 1.987 30 1 BDEF CC(=O)/C=C/[C@@H]1[C@]2(C)CC(=O)C[C@@]1(C)CO2 15169312 LYMNQFZEIGCRGT-DFIDTIBPSA-N 222.284 1.906 30 1 BDEF endogenous,in-man O=N[C@H](Cc1ccccc1)C(=O)NCCS 169727911 RKISNTYZMQIDEL-SNVBAGLBSA-N 238.312 1.410 30 1 BDEF N#C[C@@H]1CC=NN1C(=O)CNC1CCCCC1 28377038 UKNOPRISSXWHAU-NSHDSACASA-N 234.303 1.019 30 1 BDEF CS(=O)(=O)/C=C/c1nc2ccc(C#N)cc2[nH]1 586927711 VRIGEEZSCYZTEF-SNAWJCMRSA-N 247.279 1.450 30 1 BDEF N#Cc1cc(-c2ccc(C(N)=O)cc2)ccn1 1239870690 UJHMHQZRHJQBEZ-UHFFFAOYSA-N 223.235 1.719 30 1 BDEF COc1ccc2cnc3c(C#N)cnn3c2c1 1772617937 RJBSQXIKHFDCFC-UHFFFAOYSA-N 224.223 1.763 30 1 BDEF CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1 14960138 ZKMRRJOUWKSONY-UHFFFAOYSA-N 234.259 1.281 30 1 BDEF Cc1cccc(C#Cc2nncc(C)n2)c1 28701667 SGAMWPHZFACGBU-UHFFFAOYSA-N 209.252 1.888 30 1 BDEF in-vivo C=C1[C@H]2[C@H](CO)C[C@@H]([C@H]2OC)[C@]1(C)CCC=O 2356779195 NXUXKEMXNHRMSP-QSLWVIQJSA-N 238.327 1.801 30 1 BDEF C[C@@H]1CN(C)c2ccccc2N/C1=N\N 5929753 WYBXHOWQCVZZQS-MRVPVSSYSA-N 204.277 1.457 30 1 BDEF CO/N=C/c1cn2c3c(cccc13)C(=O)NCC2 3832187 MPYDWEZEBNJFME-VIZOYTHASA-N 243.266 1.365 30 1 BDEF CC=CC=CC=CC(=O)[C@@]1(O)C(=O)OC[C@H]1C 2356445896 RWASPUYSBCKZER-ZWNOBZJWSA-N 236.267 1.168 30 1 BDEF COc1ccc2c(c1)/C(=N\N=C(N)N)CCC2 29226540 WFIFYMSOXCLBRU-PTNGSMBKSA-N 232.287 1.009 30 1 BDEF C=CCn1nc2ccccc2c1OCCO 36384216 FIKBURDROOCNQI-UHFFFAOYSA-N 218.256 1.593 30 3 BDEF O=C1[C@H]2C=C[C@@H](C2)[C@H](c2ccc(O)cc2)N1O 299816083 QHPDAADDDYJCJJ-NHCYSSNCSA-N 231.251 1.857 30 1 BDEF N#Cc1cnc2nc3ccccc3n2c1N 4451211 IWIBVBSQPNNXTF-UHFFFAOYSA-N 209.212 1.336 30 1 BDEF CCOC(=O)C=C(C(C)=O)c1ccc(CO)o1 2356728680 RNXUXOBDUSSLDU-UHFFFAOYSA-N 238.239 1.307 30 1 BDEF O/N=C1\c2ccccc2OC[C@H]1n1cncn1 213964735 WINMZKDOLHKCAJ-OFVMIXNHSA-N 230.227 1.090 30 1 BDEF CC(=O)/C=C1/C(C)(C)C[C@H](O)C[C@@]1(C)O 238784336 KXFJKYPPYSBBIU-IPSKPHQWSA-N 212.289 1.434 30 1 BDEF Cc1cc(=O)oc2cc(NC(=O)CC#N)ccc12 1772648184 SDDBKKYXXCOUBC-UHFFFAOYSA-N 242.234 1.954 30 1 BDEF COC(=O)[C@@H](/C=N/c1ccccc1)[N+](=O)[O-] 169688129 QAFCJZMHKDYDFV-MXFUOJGSSA-N 222.200 1.207 30 1 BDEF CC(=O)C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O 2356392383 AYWGPQFATRWJMF-STQMWFEESA-N 226.316 1.824 30 1 BDEF C[C@@H]1C(=O)C[C@@H]2[C@@H](O)C3=C(CC(C)(C)C3=O)[C@]12C 2356584206 WSKPXCBLAKXKCH-NKXZBSKASA-N 248.322 1.888 30 1 BDEF CC#CC#CC#C/C=C/[C@H](O)CCCCO 238745015 YTTHDWIKWNORFR-ZHZWZMEUSA-N 216.280 1.096 30 1 BDEF CC1(C)C[C@H]2C(=O)C=C(CCO)[C@@](C)(O)[C@@H]2C1 238784480 KUBWUIKYFIDKQI-JTNHKYCSSA-N 238.327 1.681 30 1 BDEF C=CCN1Cc2cccc3[nH]c(=O)n(c23)C[C@H]1C 6488729 OYQVBYVHKBMZGU-SNVBAGLBSA-N 243.310 1.720 30 1 BDEF CC1(CCS[C@H]2C=C[C@@H]3O[C@@H]3[C@@H]2O)N=N1 62611299 YQXRPUYJCCCKEH-MAUMQABQSA-N 226.301 1.358 30 1 BDEF in-vitro,metabolite COc1cc(Cl)ccc1/C=C/C(=O)NO 14980453 GVEWAZKCDLNAGT-HWKANZROSA-N 227.647 1.867 30 1 BDEF CC(=O)C1=C[C@@]2(C)[C@@H](CC[C@@H](O)[C@H]2C)CC1=O 85884078 ZKOZDFWTXYIUDZ-BUHSHPNESA-N 236.311 1.888 30 1 BDEF in-man CCCCC[C@]1(O)C(C)=C(C)C(=O)[C@H]1CO 2356802861 WMLUUEQUFVFBGR-YPMHNXCESA-N 226.316 1.825 30 1 BDEF C/C=C/C#CC#CC#C/C=C\[C@H](CO)OC(C)=O 238785798 WKRNHBCXIBQLQB-RNCBBYLLSA-N 242.274 1.053 30 1 BDEF Cc1cn(CC#CCN2CCCC2=O)c(C)n1 13823264 AAEFMWCJMSJYIJ-UHFFFAOYSA-N 231.299 1.126 30 1 BDEF CC(=O)OCC1=CC(=O)c2ccccc2C1=O 13558334 LVANOIBITFYTLA-UHFFFAOYSA-N 230.219 1.555 30 1 BDEF COC1=CC(=O)c2c(cc3n2C[C@H]2C[C@@H]32)C1=O 27215414 RPXJENOBJUJRRD-RNFRBKRXSA-N 229.235 1.515 30 1 BDEF C=CCn1ncc2cnc(C)n2c1=S 29415520 QLSSTFUMAVTJCY-UHFFFAOYSA-N 206.274 1.755 30 1 BDEF C/N=C(\S)N/N=C(\C)c1ccc(C)nn1 26972298 YWHMRZNSTHTKEI-KPKJPENVSA-N 223.305 1.014 30 1 BDEF CC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1 14947495 PZEFTXJEGXUMRS-DCAQKATOSA-N 221.304 1.032 30 1 BDEF C=C1[C@H]2C=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C2 103092060 PDHMKJCVJSEPEU-HZMBPMFUSA-N 228.295 1.607 30 1 BDEF CN(C)CCC/N=C/c1cc(F)ccc1O 64490540 LEHSKVTXCIDSFC-NTEUORMPSA-N 224.279 1.902 30 1 BDEF C[C@]1(O)CC[C@@H](O)[C@]2(C)CCC(=O)C=C12 2356401841 QKBMWRGCXJWSPL-UTUOFQBUSA-N 210.273 1.188 30 1 BDEF CO/N=C(/Cl)C1=C[C@H]2CCN(C1)C2 36288993 KNDGXCIFNFKMJX-UQHWUIMISA-N 200.669 1.447 30 1 BDEF O=C1C=Cc2ccccc2/C1=C/Nn1cnnc1 13130113 JRXZJWKXHDIVKJ-GHXNOFRVSA-N 238.250 1.459 30 3 BDEF C[C@@H](O)/C=C/[C@]12O[C@@]1(C)CC(=O)CC2(C)C 15169279 DZVNWYFIADDOQC-IJMOMURVSA-N 224.300 1.840 30 1 BDEF endogenous,in-man CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O 12153038 QMXLZUOHZGYGDY-JBGXHEPSSA-N 224.300 1.589 30 1 BDEF biogenic,in-vitro O=C1CCC=C1[C@@H](O)c1ccc2c(c1)OCO2 8860566 FGNGQODUANOQIF-ZDUSSCGKSA-N 232.235 1.738 30 1 BDEF CC(C)[C@H](CS)NC(=O)c1cccnc1 27714997 ULOPTNXTFAHYDK-JTQLQIEISA-N 224.329 1.766 30 1 BDEF O=C1N/C(=C\C2CC2)C(=O)[C@H]1c1ccccc1 101645112 YLGLRSLFALTLMK-NXIHDVOMSA-N 227.263 1.763 30 1 BDEF CC#CC#CC#CC=CC(=O)NCCC(C)C 2356575172 DDEHDGUBBJGQDA-UHFFFAOYSA-N 227.307 1.735 30 1 BDEF COc1cc([C@@]2(C)O[C@H]2C)oc(=O)c1C 2356719728 GDONSWZDAVWJTK-CPCISQLKSA-N 210.229 1.591 30 1 BDEF CC1=CC(=O)CC(C)(C)[C@]1(O)C=CC(C)(C)O 2356377877 OGWBHAKVXXXKBZ-AWEZNQCLSA-N 238.327 1.990 30 1 BDEF C=CCSc1nncc2cnc(C)n12 29416590 HXVIFSCWHASOKQ-UHFFFAOYSA-N 206.274 1.711 30 1 BDEF C/C=C/C=C/C(=O)/C=C/[C@@H]1OC(=O)[C@H](C)[C@H]1O 238764440 CHVSHKYLCMVWML-PUVJIWJOSA-N 236.267 1.166 30 1 BDEF C=C1C(=O)O[C@@H]2C[C@@]3(C)C=C[C@H](O)C(=C)[C@@H]3C[C@H]12 6491353 IAQSDVSTWFUONY-NLRWUALESA-N 246.306 1.987 30 1 BDEF biogenic OCC/N=C/c1c(O)[nH]c2ccccc12 101826571 QVLABDVFFKPPGN-KPKJPENVSA-N 204.229 1.285 30 1 BDEF C[n+]1ccn(CCCc2ccccc2)c1/C=N/O 103253223 RFYVINPFOQILHC-UHFFFAOYSA-O 244.318 1.754 30 1 BDEF OCC=CC#CC#CC=CC=CCCCO 2356643076 GHGVTAIZSIEPAE-UHFFFAOYSA-N 216.280 1.427 30 1 BDEF Cc1n[nH]c(C(=O)O)c1Cc1cccc(C#N)c1 95554207 XKAYUVJNVKCQOT-UHFFFAOYSA-N 241.250 1.879 30 1 BDEF CC(C)(C)C/N=C(/NC#N)Nc1cccnc1 13724831 DVFDIUYWCJGOOJ-UHFFFAOYSA-N 231.303 1.966 30 1 BDEF CC1=C[C@@H](C)[C@H](/C=N\N=C(N)N)[C@H](C)C1 15952556 ZAIQQVUSAHLLDH-RMJDCJJLSA-N 208.309 1.484 30 1 BDEF O=C(O)/C(O)=C/C(=O)c1c[nH]c2ccccc12 101511441 SELLASZPQWXBBE-WZUFQYTHSA-N 231.207 1.877 30 1 BDEF in-vitro Cc1ncc([N+](=O)[O-])n1CC/N=C/c1ccco1 103216242 GRWZRLBQQXGZQJ-KPKJPENVSA-N 248.242 1.812 30 1 BDEF CC#CC#CC=C1C=C[C@@]2(CC[C@H](O)CO2)O1 2356554651 URDBRBUDKGUBAQ-GXTWGEPZSA-N 230.263 1.351 30 1 BDEF CC#CC#CC=C1C=C[C@@]2(CC[C@@H](O)CO2)O1 2356554654 URDBRBUDKGUBAQ-TZMCWYRMSA-N 230.263 1.351 30 1 BDEF C=C[C@@H](O)[C@H](O)CNCCCCCCCC 653768365 OPDBIVGWPSEITG-CHWSQXEVSA-N 229.364 1.844 30 1 BDEF CC(C)(CO)/N=C/[C@@H]1C(=O)Nc2ccccc21 4666006 PIPUYCXMEFZERA-UQDQQJHMSA-N 232.283 1.564 30 1 BDEF C/N=C1\C=C(O)c2c(O)cccc2C1=O 100793767 VMSZRZCTLCKVPL-KPKJPENVSA-N 203.197 1.558 30 1 BDEF Cc1c2c(c(C#N)c(=O)n1C)CC[C@H](C)C2 27108424 DVUTZYCKTXGJRP-QMMMGPOBSA-N 216.284 1.690 30 1 BDEF C=C[C@@H]1OC(c2ccccc2)=N[C@H]1CO 28359178 WXVPWVLIIPQGLY-QWRGUYRKSA-N 203.241 1.379 30 1 BDEF CC1=C2C[C@@H]3CC=CC(=O)[C@@]3(C)C[C@]2(O)OC1=O 2356737003 JHBATSSGORALFQ-HERUPUMHSA-N 248.278 1.494 30 1 BDEF O/N=C1\c2ccccc2OC[C@@H]1n1cncn1 40556644 WINMZKDOLHKCAJ-YANUDECOSA-N 230.227 1.090 30 1 BDEF CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@H](O)CO 137477621 QNFGCJUWVHQNGF-XVHVLHHCSA-N 224.300 1.457 30 1 BDEF CC[C@H]1CC(=O)C=C(/C=C/C(=O)OC)O1 238789573 NWBBHJUOIAHCAN-MOVJSRMASA-N 210.229 1.368 30 1 BDEF CCCC(=O)C1=C(O)OC(C)(C)OC1=O 148876353 ZMJALGTUBWZFSE-UHFFFAOYSA-N 214.217 1.435 30 1 BDEF N#Cc1ccc2nc([C@@]3(N)CCOC3)[nH]c2c1 587248898 YQVYIGQTGJPSSW-GFCCVEGCSA-N 228.255 1.009 30 1 BDEF CC=CCCCCCC(=O)[C@H]1O[C@H]1C(N)=O 2356502138 YUECGMSTXADJQV-GHMZBOCLSA-N 225.288 1.335 30 1 BDEF CC(=O)C1=C[C@@]2(C)[C@H](CCC[C@H]2C)[C@@H](O)C1=O 2356517928 YWCGAOZHXSFYFT-KLPZLMTLSA-N 236.311 1.888 30 1 BDEF CC(=O)CC[C@@H]1C(C(=O)O)=CC(=O)CC1(C)C 2356601516 YHNGXQALPYIXQZ-LLVKDONJSA-N 238.283 1.982 30 1 BDEF N#Cc1ncc(C(N)=O)nc1NC1CCCCC1 66098244 PHVCCWXQBWEDSP-UHFFFAOYSA-N 245.286 1.192 30 1 BDEF CC(=O)c1ccc2c(c1O)C[C@H]([C@]1(C)CO1)O2 38276674 UAVACTVIORNYBH-YPMHNXCESA-N 234.251 1.687 30 1 BDEF C=C(C(=O)OC)[C@H](CO)C1CCCCC1 39039880 DOSDHARKNYNIFZ-NSHDSACASA-N 212.289 1.904 30 1 BDEF CC(=O)[C@@H]1[C@@H](O)CC[C@@]23O[C@@H]2CC[C@@H](C)[C@]13C 238762493 RAAOQGUCUAQLHJ-VXLISWAUSA-N 238.327 1.920 30 1 BDEF COc1ccc(Cl)cc1C#Cc1cnn(C)n1 587913627 ZHOARKMRFSZMMD-UHFFFAOYSA-N 247.685 1.877 30 1 BDEF CC(C)OC(=O)c1cccnc1/C=N/O 17213275 VOHCJAKLGYYQQM-WUXMJOGZSA-N 208.217 1.455 30 1 BDEF CC[C@H](C)C(=O)N(O)[C@H](C(N)=O)[C@H](C)CC 2356739606 NKEXCFKOKFWDAA-VGMNWLOBSA-N 230.308 1.150 30 1 BDEF