smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C[C@H](/C=C(\C)COC(C)=O)C(=C)C 14583968 MYZPBDIATBBLPX-OFFHKIPUSA-N 194.274 2.874 30 1 AFEF endogenous,in-man C=C/C=N/[C@@H]1CCc2c(O)cccc21 38425445 OFWOPQIDDNCCLL-KAQJVSAMSA-N 187.242 2.636 30 1 AFEF in-vivo Oc1ccccc1/C=N\c1ccncc1 103275591 IULRVZGFOGMIMB-ZROIWOOFSA-N 198.225 2.538 30 1 AFEF Cc1c(CC#N)[nH]c2cccc(F)c12 587634701 BJDHSHBXERCUNF-UHFFFAOYSA-N 188.205 2.682 30 1 AFEF C=C(C)[C@H]1CCC(=C)[C@H](OC(C)=O)C1 14588418 CCLNPVCMIJDJLR-NWDGAFQWSA-N 194.274 2.851 30 1 AFEF endogenous,in-man CC(=O)C=C(C)Nc1ccc(C)cc1 2356317900 ZQKBPMZILMKBHJ-UHFFFAOYSA-N 189.258 2.900 30 1 AFEF CCCS[C@H](S)CC 95620549 STQMMGQDGYHHII-LURJTMIESA-N 150.312 2.796 30 1 AFEF endogenous,in-man C=C(C)CCCC(=C)CCO 14592339 KNBNDCBHTQFHMF-UHFFFAOYSA-N 154.253 2.671 30 1 AFEF C=C1[C@H]2C[C@H]3[C@H](CCC[C@@]13C)[C@@H]2CO 2356527990 QQEUXAUJMUFLIX-BNDIWNMDSA-N 192.302 2.607 30 1 AFEF C=C[C@@H]1CCC=C2C(=O)CCC[C@@H]21 66166458 HTWRPIFGQFRZGV-NXEZZACHSA-N 176.259 2.878 30 1 AFEF C=C1CCCC[C@@H]2[C@H]1CC[C@]2(C)O 238764690 ZBACDSGBJUIJGT-TUAOUCFPSA-N 180.291 2.894 30 1 AFEF CC(C)(C)/[N+]([O-])=C/c1cccc(F)c1 34741873 IIUMYGRCEAEUFA-JYRVWZFOSA-N 195.237 2.553 30 1 AFEF C=C1C=C[C@H](C(C)C)C[C@@H]1OC(C)=O 14588405 FOSCFYGDBSMRFI-RYUDHWBXSA-N 194.274 2.706 30 1 AFEF endogenous,in-man CC[C@H](C)CN=Cc1ccco1 2356793872 HPILMLONEMFDOP-VIFPVBQESA-N 165.236 2.745 30 1 AFEF C=CCC[C@@H]1C[C@@H](CCC)C(=O)O1 2356723795 UDKDANOUPMJZHW-NXEZZACHSA-N 182.263 2.684 30 1 AFEF CCC(=N\O)/C(C)=C/c1ccncc1 43206172 DMXZZBZXDMPWMC-VKTMSVCMSA-N 190.246 2.725 30 1 AFEF in-vivo C=C[C@@H](/C=C(\C)COC(C)=O)C(=C)C 14583970 MYZPBDIATBBLPX-PMDBQALLSA-N 194.274 2.874 30 1 AFEF endogenous,in-man C=C(C)[C@@H]1CCC(=C)[C@H](OC(C)=O)C1 14588417 CCLNPVCMIJDJLR-VXGBXAGGSA-N 194.274 2.851 30 1 AFEF endogenous,in-man C=C[C@@H]1C=CCC=CC1 85982768 WGZPMONOKKDYNV-VIFPVBQESA-N 120.195 2.695 30 1 AFEF C=C1CC[C@@H]2C[C@@H]2[C@@H]2[C@@H]1CC[C@@]2(C)O 2356762583 GQRGXESWLIFSLM-NAWOPXAZSA-N 192.302 2.750 30 1 AFEF CO/C(C)=N/CCC1=CCCCC1 5830817 FLALOJZXYMIQAA-ZRDIBKRKSA-N 181.279 2.942 30 1 AFEF C=C[C@@H]1CCC[C@@H]1[C@@H]1O[C@H]1C=C 2356806025 VMVNIIHXLAFGJO-RCWTZXSCSA-N 164.248 2.542 30 1 AFEF C/C=C/C#CCc1ccccc1 238779100 KLNOJKDTJMKMRN-NSCUHMNNSA-N 156.228 2.809 30 1 AFEF C=C/C=C/C=C\C#CC#C/C=C/C 95919121 ASVIELUINMCNMW-HZBLWPETSA-N 168.239 2.868 30 1 AFEF biogenic,in-vitro C=C(C)/C=C\[C@@H]1C[C@@H](C)CO1 14724257 SULWOTZUSYCRIP-BYIQDMNASA-N 152.237 2.544 30 1 AFEF endogenous,in-man C(#Cc1ccccn1)C1=CCCCC1 28526441 ZWQFPYQWWDBORG-UHFFFAOYSA-N 183.254 2.934 30 1 AFEF in-vivo C=C(C)[C@@H](C)N(O)c1cc(C)ccn1 73156888 SYEYMWDNAQECHI-SNVBAGLBSA-N 192.262 2.550 30 1 AFEF C=C(COC(C)=O)C1CCC(C)CC1 2356730521 NZMOVDYGGNVZKE-UHFFFAOYSA-N 196.290 2.932 30 1 AFEF C=C(C)[C@@H]1CC(=O)c2ccccc2O1 40845068 PRXBIIVVUZSIEM-LBPRGKRZSA-N 188.226 2.597 30 1 AFEF C#CC(=O)/C=C/CCCCCC 96914848 GMDASBWUUSIEDT-MDZDMXLPSA-N 164.248 2.715 30 1 AFEF C=C(C)[C@@H]1CCC[C@](C)(O)C1 14588928 VGPLDSHNPDDKNO-ZJUUUORDSA-N 154.253 2.504 30 1 AFEF endogenous,in-man C=C[C@H](C=C(C)C)C(=C)COC(C)=O 14592352 OMXMXPLKVRQEIQ-GFCCVEGCSA-N 194.274 2.874 30 1 AFEF endogenous,in-man C(#Cc1ccccn1)C1=CCCC1 28526440 PJMNINJICZHJJV-UHFFFAOYSA-N 169.227 2.543 30 1 AFEF in-vivo CC#Cc1nc2cccc(Cl)c2[nH]1 587952848 DGOAIWWBOZORHS-UHFFFAOYSA-N 190.633 2.588 30 1 AFEF C=CC[n+]1ccc(-c2ccccc2)cc1 26850960 IDYOQPWWVMSJAL-UHFFFAOYSA-N 196.273 2.827 30 1 AFEF CCC(=O)C(C)=C[C@@H](C)CC 2356519071 MPPFPNPXTYYJBQ-QMMMGPOBSA-N 154.253 2.958 30 1 AFEF C=CC=CC#CC#CCc1ccco1 2356532022 PGCFCZBIOLJEQD-UHFFFAOYSA-N 182.222 2.571 30 1 AFEF C=C1Cc2cc(Cl)ccc2C1=O 299820893 DZZIDDGXTTVGSU-UHFFFAOYSA-N 178.618 2.635 30 1 AFEF C/C=C\C#CC#Cc1ccccc1 85773063 OQOPFMDMSRLRRH-IHWYPQMZSA-N 166.223 2.618 30 1 AFEF C=CCc1cccc(OC)c1OCC 103284819 DYTPYAVOVXDJGL-UHFFFAOYSA-N 192.258 2.822 30 1 AFEF CC(=O)C1=C[C@]2(C)[C@H](C)CCC[C@H]2O1 2356742049 ODEPHULNPPFZON-GGZOMVNGSA-N 194.274 2.684 30 1 AFEF CC(C)[C@H]1CC[C@@H](C)C(=CO)C1=O 2356720358 YIQAYHQJSPWHMX-RKDXNWHRSA-N 182.263 2.700 30 1 AFEF C=C(C)[C@H]1CC=C(OC(C)=O)CC1 34361101 VTPBMYRJTNVWKA-JTQLQIEISA-N 180.247 2.810 30 1 AFEF biogenic,in-vitro C=C(C)C=C[C@@H](CC(=O)OC)C(C)C 2356736092 STTBHUSAHACJPK-NSHDSACASA-N 196.290 2.954 30 1 AFEF C=C(C)[C@@H](C)N(O)c1cccc(C)n1 73141948 UNENTKVJNFDYSK-SNVBAGLBSA-N 192.262 2.550 30 1 AFEF CCC(=O)C=CCC(C)C 2356652601 JNSOSJJMBWJCEH-UHFFFAOYSA-N 140.226 2.568 30 1 AFEF CC#Cc1nc2cc(C)cc(C)c2[nH]1 587953732 QDWWQMJAZIQHEF-UHFFFAOYSA-N 184.242 2.551 30 1 AFEF CC1=C(O)[C@@](C)(CC2CC2)SC1=O 13678448 DHEQCEMKMIXYGX-SNVBAGLBSA-N 198.287 2.651 30 1 AFEF C[C@H]1CC[P@+](C)(c2ccccc2)C1 73389067 WVIYENADEFCUIN-AAEUAGOBSA-N 193.250 2.999 30 1 AFEF C=C[C@H](C=C(C)O)C(=C)C 2356438219 XFYZGBHTGDXAEY-SECBINFHSA-N 138.210 2.827 30 1 AFEF C=C1CC[C@]2(C(C)C)O[C@@H]2C1 15169522 ITEDXWDCHPDNGM-NXEZZACHSA-N 152.237 2.520 30 1 AFEF endogenous,in-man CC12[C@@H]3CC(C[C@H]31)[C@@]2(C)CCC=O 100774877 GBXFUOBZYUTFOP-XAASYNGXSA-N 178.275 2.648 30 1 AFEF endogenous,in-man C=C[C@@H](CCC=C(C)C)OC(C)=O 238755291 XDCGGVABQNNDTD-NSHDSACASA-N 182.263 2.851 30 1 AFEF C=C1[C@@H]2CC[C@](NCC)(C2)C1(C)C 100918252 PMFXKOHVDZVHFJ-PWSUYJOCSA-N 179.307 2.731 30 1 AFEF C=C1[C@H]2C[C@H]3[C@H](CCC[C@]13C)[C@@H]2CO 2356527992 QQEUXAUJMUFLIX-NAWOPXAZSA-N 192.302 2.607 30 1 AFEF C[C@@H]1O[C@@H]1c1ccc2ccccc2n1 14680291 IDMQYPZJYBLBCF-UFBFGSQYSA-N 185.226 2.695 30 1 AFEF C=C(C)/C=C\[C@@H]1C[C@H](C)CO1 14724255 SULWOTZUSYCRIP-YVDHIRPGSA-N 152.237 2.544 30 1 AFEF endogenous,in-man C=C[C@@H](OC)c1ccc(OC)cc1 28334221 FRPCHYYUMCMSOC-LLVKDONJSA-N 178.231 2.569 30 1 AFEF C=C(C)[C@@H](C=C(C)CO)CC 2356571266 MWKQRLBUDINWBH-SNVBAGLBSA-N 154.253 2.527 30 1 AFEF C=CCN(C)[C@H](C)Cc1ccccc1 12504460 BVYBGDRWIWQPOV-GFCCVEGCSA-N 189.302 2.735 30 1 AFEF in-vivo CCC(=O)/C=C/CC=C(C)C 33832674 QFGBSMZKZAHNKE-SOFGYWHQSA-N 152.237 2.878 30 1 AFEF biogenic,in-vitro CC(Cl)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356731528 PIVAXPHVDXAIDO-RCOVLWMOSA-N 184.666 2.744 30 1 AFEF C[C@H]1CCCC2=CC(=O)C(O)=C[C@@]21C 238735406 RXWDQVKQVHMAMQ-QPUJVOFHSA-N 192.258 2.764 30 1 AFEF C=C(C)CC[C@H]1OCC=C1C 13462990 YCDULPVXDZNTND-SNVBAGLBSA-N 152.237 2.688 30 1 AFEF [N-]=[N+]=Nc1ccc(NC(=N)S)cc1 26576990 QGIOLTSTTRLMBB-UHFFFAOYSA-N 193.235 2.905 30 1 AFEF C=C[C@@H](/C=C(\C)O)C(=C)C 238745846 XFYZGBHTGDXAEY-ORZBULNSSA-N 138.210 2.827 30 1 AFEF C=C(C)CCCC(C)=NN(C)C 2356775760 AVTBDADVUZMSKF-UHFFFAOYSA-N 168.284 2.670 30 1 AFEF CCC(C)=C(C)[C@H](C)C=O 2356763224 BVVNPUJZXVWJAQ-MRVPVSSYSA-N 140.226 2.568 30 1 AFEF C[C@H]1[C@@H]2C[C@@H](C[C@H]1C=O)C2(C)C 100050999 VUNCLQCPKWLBRY-RGOKHQFPSA-N 166.264 2.504 30 1 AFEF C(=N\c1ccncc1)\c1ccccc1 103275587 NZHRBTNMXSLQDZ-UVTDQMKNSA-N 182.226 2.832 30 1 AFEF C=CC/C=C/CC[C@H]1CCC(=O)O1 15270323 HJDZYWXQLPUPGM-YEZKRMTDSA-N 180.247 2.605 30 1 AFEF C[C@@H]1C=CC(=O)/C1=C/c1ccccc1 150287989 SHTCKVGIZGDTDH-QSARLWQPSA-N 184.238 2.845 30 1 AFEF CC(C)=CC/C=C(\C)[C@@H]1CO1 85644729 GLEPJRFHEYDFQK-ZKXNXJMVSA-N 152.237 2.688 30 1 AFEF biogenic,in-vitro C=C(C)CCC/C(C)=N/N(C)C 219409055 AVTBDADVUZMSKF-ZHACJKMWSA-N 168.284 2.670 30 1 AFEF CC(C)CCN=Cc1ccccc1O 2356803922 XOVCOZPZAACWRA-UHFFFAOYSA-N 191.274 2.857 30 1 AFEF C=C1C[C@H]2CC[C@@H]1C2(C)C 2017398 XCPQUQHBVVXMRQ-BDAKNGLRSA-N 136.238 2.999 30 1 AFEF endogenous,in-man C=C[C@H](C)[C@@](C)(O)c1ccccc1 5527824 KHBRETDHGDYROL-CMPLNLGQSA-N 176.259 2.716 30 1 AFEF C=C1CCCC[C@@H]2[C@H]1CC[C@@]2(C)O 2356651001 ZBACDSGBJUIJGT-QJPTWQEYSA-N 180.291 2.894 30 1 AFEF CC(Cl)=C1C(=O)C[C@@H]2[C@H]1C2(C)C 2356731523 PIVAXPHVDXAIDO-HZGVNTEJSA-N 184.666 2.744 30 1 AFEF C=C(C[n+]1ccccc1)c1ccccc1 13521789 PWIHWAVCRQUVFQ-UHFFFAOYSA-N 196.273 2.688 30 1 AFEF CC(=O)C1=C[C@]2(C)[C@@H](C)CCC[C@H]2O1 2356742051 ODEPHULNPPFZON-XXILOJSOSA-N 194.274 2.684 30 1 AFEF CCO/N=C/Nc1cc(C)cc(C)c1 103183506 LBAHOEKRKTVXME-UHFFFAOYSA-N 192.262 2.695 30 1 AFEF COC[C@@H](/N=C/C(C)(C)C)C(C)C 17253470 FTSFWTGYRKIVBK-ZDIKFAODSA-N 185.311 2.774 30 1 AFEF CCO/N=C/Nc1cccc(CC)c1 103184675 DARBMMDPQJDGOA-UHFFFAOYSA-N 192.262 2.641 30 1 AFEF C=C[C@H](C)[C@](C)(O)c1ccccc1 5527822 KHBRETDHGDYROL-JQWIXIFHSA-N 176.259 2.716 30 1 AFEF C=C1[C@H]2C[C@H]3CCC[C@]1(C)[C@@]3(C=O)C2 85546688 MNYIHGVXGLBKGQ-QNWHQSFQSA-N 190.286 2.958 30 1 AFEF biogenic,in-vitro CCC(=O)/C=C/C=C\C(=O)CC(C)C 28232720 JZWOHFDUHSAJOP-YMBWGVAGSA-N 194.274 2.693 30 1 AFEF C=C1CCc2cc(OC)ccc2C1 40913499 KXMABNMRQITIJK-UHFFFAOYSA-N 174.243 2.740 30 1 AFEF C=C(C)[C@@H]1C(=C)CC=C[C@H]1OC(C)=O 14588728 LCKQEGQKVDFBIO-VXGBXAGGSA-N 192.258 2.627 30 1 AFEF C[C@@H]1O[C@H]1c1ccc2ccccc2n1 14680295 IDMQYPZJYBLBCF-QPUJVOFHSA-N 185.226 2.695 30 1 AFEF C=C1C=C[C@@]2(C(C)C)C[C@H]12 111354701 LBVRQJWOZIMWNY-ZJUUUORDSA-N 134.222 2.775 30 1 AFEF biogenic C=C[C@@H]1CCC[C@@H]1[C@H]1O[C@@H]1C=C 2356806021 VMVNIIHXLAFGJO-LMLFDSFASA-N 164.248 2.542 30 1 AFEF CC/C(C)=C(\C)[C@H](C)C=O 33841638 BVVNPUJZXVWJAQ-KGOFQHAKSA-N 140.226 2.568 30 1 AFEF in-vitro C=C1C[C@H]2C[C@@H]1[C@@](C)(CC=O)C2=C 238762929 MVCIGLFJEDBZHC-SRVKXCTJSA-N 176.259 2.734 30 1 AFEF C/C=C\CC/C(CCC)=N/O 14614431 FATRCXNVWWTABS-QLTGTRBLSA-N 155.241 2.973 30 1 AFEF C=C(C)C=C[C@H]1C[C@@H](C)CO1 2356573580 SULWOTZUSYCRIP-ZJUUUORDSA-N 152.237 2.544 30 1 AFEF CC(=O)/C=C\c1cc(C)cnc1Cl 45298353 WPIFXSCLOFEVPQ-ARJAWSKDSA-N 195.649 2.646 30 1 AFEF C=C1C[C@@H]2CC[C@H]1C2(C)C 2017399 XCPQUQHBVVXMRQ-DTWKUNHWSA-N 136.238 2.999 30 1 AFEF endogenous,in-man C=C1[C@H]2C[C@H]3[C@H](CCC[C@]13C)[C@H]2CO 2356527993 QQEUXAUJMUFLIX-NJMOYASZSA-N 192.302 2.607 30 1 AFEF C=C1CC[C@H]2[C@@H](OC(C)=O)[C@@H]1C2(C)C 238782341 NSUMZFLFAJHUFQ-HBNTYKKESA-N 194.274 2.540 30 1 AFEF CC=C1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 2356310890 SKKCFBLYKSFIAM-BXKDBHETSA-N 178.275 2.958 30 1 AFEF C=CCC[C@H]1CCCCNC1=S 5600972 NFFMLHKKXMABGG-VIFPVBQESA-N 183.320 2.670 30 1 AFEF C#CCOCC1=CC[C@@H](C(=C)C)CC1 28824364 LFWWAJSXFMTIOY-CYBMUJFWSA-N 190.286 2.939 30 1 AFEF C=C(C)[C@@H]1CC=C(/C=N/OC)CC1 299828358 IDDMKZRMJBEAHF-OYGDSYQHSA-N 179.263 2.921 30 1 AFEF C=C(C)[C@@H]1CC[C@@H](C)[C@]2(CO2)C1 64633685 FCBPYFAIZAUFEI-GMTAPVOTSA-N 166.264 2.768 30 1 AFEF in-vitro C=C(C)[C@H]1CC(=O)c2ccccc2O1 40845069 PRXBIIVVUZSIEM-GFCCVEGCSA-N 188.226 2.597 30 1 AFEF C=C[C@@H]1CCC[C@@H]1[C@H]1O[C@H]1C=C 2356806028 VMVNIIHXLAFGJO-VPOLOUISSA-N 164.248 2.542 30 1 AFEF C=C1CC[C@H]2C[C@H]2[C@H]2[C@H]1CC[C@]2(C)O 85648168 GQRGXESWLIFSLM-YYHQMBLXSA-N 192.302 2.750 30 1 AFEF biogenic,in-vitro O=C1C(O)=Cc2cccc3cccc1c23 14650649 NCBYJFISWDYMDW-UHFFFAOYSA-N 196.205 2.935 30 1 AFEF C=C(C)[C@H]1CC[C@@](C)(O)CC1 100781953 RUJPNZNXGCHGID-MGCOHNPYSA-N 154.253 2.504 30 1 AFEF endogenous,in-man C=C1CC[C@H]2[C@@H](C1)C2(C)C 2034785 LCWMKIHBLJLORW-DTWKUNHWSA-N 136.238 2.999 30 1 AFEF CC(=O)c1coc2cc(C#N)ccc12 587278510 IADBAFISMHXFPX-UHFFFAOYSA-N 185.182 2.507 30 1 AFEF C[C@H]1[C@@H]2C[C@@H](C/C2=N/O)C1(C)C 13304815 HHZVCCHVDIVHOG-PXQKZPAQSA-N 167.252 2.519 30 1 AFEF C=C1CC[C@@]2(C(C)C)O[C@H]2C1 15169520 ITEDXWDCHPDNGM-UWVGGRQHSA-N 152.237 2.520 30 1 AFEF endogenous,in-man C=CCCCN1CCCCC1=S 5600950 FVEHFQSIHIAVHQ-UHFFFAOYSA-N 183.320 2.766 30 1 AFEF C=C1[C@H]2CC[C@@H]([C@@H]2OC)C1(C)C 2356353570 QTEGODAIQGBLOX-KXUCPTDWSA-N 166.264 2.624 30 1 AFEF CC(=O)/C=C/c1cc(C)cnc1Cl 45298341 WPIFXSCLOFEVPQ-ONEGZZNKSA-N 195.649 2.646 30 1 AFEF C=C(C)[C@@H]1C(=C)CC=C[C@@H]1OC(C)=O 5426907 LCKQEGQKVDFBIO-NWDGAFQWSA-N 192.258 2.627 30 1 AFEF CCCC/N=C/N(C)c1ccccc1 34115944 WVXHJWLKDRGIIX-ACCUITESSA-N 190.290 2.951 30 1 AFEF CC(=O)C=C[C@H]1CCC1(C)C 2356659533 HTLAJCAGSLWZJN-VIFPVBQESA-N 152.237 2.568 30 1 AFEF C=C[C@](C)(CCCC(=C)C)OC=O 95912868 JBVVONYMRFACPQ-LLVKDONJSA-N 182.263 2.851 30 1 AFEF biogenic,in-vitro C[C@@H]1CCCC2=CC(=O)C(O)=C[C@@]21C 2356518505 RXWDQVKQVHMAMQ-PRHODGIISA-N 192.258 2.764 30 1 AFEF CC(=O)CC[C@@H]1CC(=O)C=CC[C@@H]1C 2356787634 BNWVDJWOUCXCLN-GXSJLCMTSA-N 194.274 2.527 30 1 AFEF CCC/C=C1/Oc2ccccc2C1=O 1857754308 YTIFJJAUWZUKBO-YRNVUSSQSA-N 188.226 2.946 30 1 AFEF CSCCCCCCC=NO 2356614216 LLTRNSKZFVUNLQ-UHFFFAOYSA-N 175.297 2.760 30 1 AFEF C=C1C[C@H]2C[C@H]1[C@@](C)(CC=O)C2=C 2356520429 MVCIGLFJEDBZHC-TUAOUCFPSA-N 176.259 2.734 30 1 AFEF CC(=O)C1=C[C@]2(C)[C@@H](C)CCC[C@@H]2O1 238784881 ODEPHULNPPFZON-KPXOXKRLSA-N 194.274 2.684 30 1 AFEF O=C(/C=C/c1ccoc1)c1ccccn1 26571032 ZFRJFPQCEJIXOD-SNAWJCMRSA-N 199.209 2.571 30 1 AFEF C[C@H]1O[C@@H]1c1ccc2occc2c1 14592649 QNPBZDDBJFIHAB-HQJQHLMTSA-N 174.199 2.893 30 1 AFEF C=C[C@H](C=C(C)COC(C)=O)C(C)C 2356488599 TXJXQVRSITVNSI-GFCCVEGCSA-N 196.290 2.954 30 1 AFEF C=C[C@@](C)(CCCC(=C)C)OC=O 2356510712 JBVVONYMRFACPQ-NSHDSACASA-N 182.263 2.851 30 1 AFEF C=C1C=C[C@@H]2C[C@H]1C2(C)C 85774402 YOQFOABVDRBYCG-RKDXNWHRSA-N 134.222 2.775 30 1 AFEF C=CCCC[C@@H]1CC1=C 535384715 NMYWXFNFOWQUJH-SECBINFHSA-N 122.211 2.919 30 1 AFEF in-vitro CCCCCC[C@@H]1OC(C)=CC1=O 100826168 AAUWBAWSKVOBFL-NSHDSACASA-N 182.263 2.829 30 1 AFEF endogenous,in-man C=C(C)/C=C/[C@@H]1C[C@@H](C)CO1 196583887 SULWOTZUSYCRIP-NUNSBDKSSA-N 152.237 2.544 30 1 AFEF CCCCCCC=C[C@H](C)O 2356455124 HZRSDQXGMJFUKO-JTQLQIEISA-N 156.269 2.894 30 1 AFEF C=C1C[C@@H](OC(C)=O)[C@@]2(C(C)C)C[C@@H]12 238739822 ITQLVLWNPZVVMT-QJPTWQEYSA-N 194.274 2.540 30 1 AFEF CC(=O)C1=C[C@@]2(C)[C@H](CCC[C@H]2C)O1 2356742050 ODEPHULNPPFZON-JFUSQASVSA-N 194.274 2.684 30 1 AFEF CCC(=O)c1coc2cc(C#N)ccc12 587277882 AEBOWUCRNZFBSO-UHFFFAOYSA-N 199.209 2.897 30 1 AFEF C=C[C@@H](C)C=CCC(C)(C)O 2356585375 NIABCYMKLMSQTM-SECBINFHSA-N 154.253 2.526 30 1 AFEF CC(C)[C@@H]1CC[C@](C)(S)CC1=O 95618196 LCFWUUYRTYROGC-WPRPVWTQSA-N 186.320 2.700 30 1 AFEF endogenous,in-man C=C(C)[C@H]1CC[C@@]1(C)CCOC(C)=O 14451170 HOTBFDJPUVYSFO-NEPJUHHUSA-N 196.290 2.932 30 1 AFEF C=CC(C)(C)C(=C)C(C)(C)O 17434397 FTVTXSVUPHFUIT-UHFFFAOYSA-N 154.253 2.526 30 1 AFEF CC#Cc1nc2ccc(Cl)cc2[nH]1 587953983 XVROLSABCVLKDJ-UHFFFAOYSA-N 190.633 2.588 30 1 AFEF C=C(C)[C@H](C)N(O)c1ncccc1C 73156893 VEGGAAGSOCLRHU-JTQLQIEISA-N 192.262 2.550 30 1 AFEF C=CC(C)=CC(=O)CC(C)C 2356555333 RJXKHBTYHGBOKV-UHFFFAOYSA-N 152.237 2.734 30 1 AFEF C=C[C@H]1CCC=C2C(=O)CCC[C@H]21 66166462 HTWRPIFGQFRZGV-UWVGGRQHSA-N 176.259 2.878 30 1 AFEF C=C1CC[C@@H]2C[C@@H]2[C@@H]2[C@@H]1CC[C@]2(C)O 2356762581 GQRGXESWLIFSLM-BNDIWNMDSA-N 192.302 2.750 30 1 AFEF C=CC=C[C@H](C)C=C 2356328951 NDRUXLROLQGDNL-MRVPVSSYSA-N 108.184 2.551 30 1 AFEF C=CCC[C@H]1C=C(CCC)C(=O)O1 2356637179 JHWHCAIRIWJSNW-JTQLQIEISA-N 180.247 2.605 30 1 AFEF C=C1CC[C@@H](C(=C)C)C[C@@H]1OC(C)=O 14588415 CCLNPVCMIJDJLR-NEPJUHHUSA-N 194.274 2.851 30 1 AFEF endogenous,in-man CCCCCCC[n+]1ccc(N)cc1 103214907 HUYPSCQORIFAKE-UHFFFAOYSA-O 193.314 2.527 30 1 AFEF c1cncc(CN=C2CCCCC2)c1 103286398 ZDOBALRUDAVRPF-UHFFFAOYSA-N 188.274 2.987 30 1 AFEF C/C(O)=C\C(C)=N\c1ccccc1O 102665989 ISNPDXLSMIDYKY-BRVZEXMBSA-N 191.230 2.946 30 1 AFEF CC(C)CN=Cc1ccccc1 2356875088 ZZFNBVPVZOECOF-UHFFFAOYSA-N 161.248 2.762 30 1 AFEF C=C[C@@H](C=C(C)C)[C@@H](C)C(=O)OC 14690806 QYFHCJWTWXQYQS-ZJUUUORDSA-N 182.263 2.564 30 1 AFEF C=CCC[C@@H]1C[C@H](CCC)C(=O)O1 2356723797 UDKDANOUPMJZHW-VHSXEESVSA-N 182.263 2.684 30 1 AFEF C=C/C(C)=C/[C@@]1(C)SC(O)=CC1=O 101005438 XLAMKVCDHGOEET-VQCYPWCPSA-N 196.271 2.593 30 1 AFEF CC(=O)C=C(C)CCCCCC(=O)O 2356515169 DEIQQSNBDUHJNT-UHFFFAOYSA-N 198.262 2.557 30 1 AFEF C[C@@H]1[C@@H](C=O)C[C@@H]2C[C@@H]1C2(C)C 100051002 VUNCLQCPKWLBRY-KYXWUPHJSA-N 166.264 2.504 30 1 AFEF C=C[C@H](OC)c1ccc(OC)cc1 28334214 FRPCHYYUMCMSOC-NSHDSACASA-N 178.231 2.569 30 1 AFEF CC1(C)C[C@@]2(C)C[C@H]1C/C2=N/O 102954992 IDTJZQDNQDVVPG-HSDIGJHZSA-N 167.252 2.663 30 1 AFEF CC(=O)C=C[C@@H]1CCC1(C)C 2356659532 HTLAJCAGSLWZJN-SECBINFHSA-N 152.237 2.568 30 1 AFEF C=C(C)[C@]1(C)CC[C@]2(C)O[C@H]2C1 2356504997 MQQWJCXRFQWKLO-AXFHLTTASA-N 166.264 2.910 30 1 AFEF [N-]=[N+]=Nc1ccc(Cn2ccnc2)cc1 27300028 XQGJDXBRTYSSCL-UHFFFAOYSA-N 199.217 2.873 30 1 AFEF C=C[C@@H](C)/C=C/CC(C)(C)O 135756847 NIABCYMKLMSQTM-XCODYQFDSA-N 154.253 2.526 30 1 AFEF CC1(C)C[C@]2(C)C[C@H]1C/C2=N/O 102954990 IDTJZQDNQDVVPG-SMXKXMKRSA-N 167.252 2.663 30 1 AFEF C=C[C@H](/C=C(/C)COC(C)=O)C(=C)C 222353437 MYZPBDIATBBLPX-MQGYJPLLSA-N 194.274 2.874 30 1 AFEF C=C(C)[C@@H]1CC[C@@]1(C)CCOC(C)=O 14451168 HOTBFDJPUVYSFO-RYUDHWBXSA-N 196.290 2.932 30 1 AFEF COc1ccc(C(C)=CC(C)=O)cc1 2356429024 HFUPMRKRTANEQU-UHFFFAOYSA-N 190.242 2.688 30 1 AFEF C=C/C=C/C#CC#CCc1ccco1 14614321 PGCFCZBIOLJEQD-ONEGZZNKSA-N 182.222 2.571 30 1 AFEF C=C(C=N)CCc1ccc(F)cc1 53683395 CFVUPEQWSFCCFT-UHFFFAOYSA-N 177.222 2.964 30 1 AFEF in-vivo CCC/C=C/[C@]1(C)SC(=O)C=C1O 101123767 KYJQFGMLMQQGCK-PORFMDCZSA-N 198.287 2.817 30 1 AFEF C[C@@H]1/C(=N/O)C[C@@H]2C[C@H]1C2(C)C 3978590 PLKZJFBLYSCGKF-VSWUKVITSA-N 167.252 2.519 30 3 AFEF in-vitro C=C(C)[C@@H]1CCC[C@@](C)(O)C1 14588926 VGPLDSHNPDDKNO-NXEZZACHSA-N 154.253 2.504 30 1 AFEF endogenous,in-man C=C1[C@H]2CC[C@@H]([C@H]2OC)C1(C)C 2356353571 QTEGODAIQGBLOX-UTLUCORTSA-N 166.264 2.624 30 1 AFEF C=C1C[C@@H]1CCSC1=NCCS1 26638536 FQUGKALYEAYDCY-QMMMGPOBSA-N 199.344 2.789 30 1 AFEF C=C(C)[C@H](C=C(C)CO)CC 2356571265 MWKQRLBUDINWBH-JTQLQIEISA-N 154.253 2.527 30 1 AFEF C=C[C@H](CCC=C(C)C)OC(C)=O 2356678224 XDCGGVABQNNDTD-LLVKDONJSA-N 182.263 2.851 30 1 AFEF C=C1[C@@H](OC(C)=O)C[C@@H]2C[C@H]1C2(C)C 59588560 UDBAGFUFASPUFS-AXFHLTTASA-N 194.274 2.540 30 1 AFEF biogenic,in-vitro C=C1C=C[C@@H](C(C)C)C[C@H]1OC(C)=O 14588404 FOSCFYGDBSMRFI-VXGBXAGGSA-N 194.274 2.706 30 1 AFEF endogenous,in-man C=CCCCCCc1cnccn1 89455670 DBHCWJLNQVFLQP-UHFFFAOYSA-N 176.263 2.766 30 1 AFEF C=CC(C)=CC[C@H]1OC1(C)C 2356783452 LIMXJCIGROLRED-SECBINFHSA-N 152.237 2.686 30 1 AFEF C1#CCCCCCCC1 64624316 WXUICIMSUQBFMI-UHFFFAOYSA-N 122.211 2.734 30 1 AFEF in-vitro C=C[C@@H](/C=C(\C)COC(C)=O)C(C)C 238749633 TXJXQVRSITVNSI-PMDBQALLSA-N 196.290 2.954 30 1 AFEF CC#CCCC[C@]1(C)CCNC1=S 17224328 VXFFMFGSPFOWSE-LLVKDONJSA-N 195.331 2.507 30 1 AFEF C=C(C)[C@H]1Cc2ccccc2O1 35329331 DMSKTCLGSUVYMN-LLVKDONJSA-N 160.216 2.566 30 1 AFEF C=C/C=C\C=C/C#CC#C/C=C/C 111465175 ASVIELUINMCNMW-DBRFSGOOSA-N 168.239 2.868 30 1 AFEF CC=CC#CCCCCCC(=O)O 2356690786 KWZGXCHEWSWPPE-UHFFFAOYSA-N 180.247 2.601 30 1 AFEF CCCC[C@H](/C=N/O)CC 139078043 IYFCZUKVNNVJIJ-KGOFQHAKSA-N 143.230 2.663 30 1 AFEF C=C1CC[C@H]2[C@H](OC(C)=O)[C@@H]1C2(C)C 38283442 NSUMZFLFAJHUFQ-AXFHLTTASA-N 194.274 2.540 30 1 AFEF biogenic,in-vitro C=CCCC#CC#C/C=C/C 85976757 OSXWLNUMOOPEDB-GQCTYLIASA-N 144.217 2.536 30 1 AFEF C=C(C)[C@@H]1CC=C(C)C[C@H]1OC(C)=O 35882056 JKPZFVIXMYNENT-NWDGAFQWSA-N 194.274 2.851 30 1 AFEF C=C/C=C/C=C/C#C/C=C1/C=CCO1 238768542 JGGMPSKMQXPBTK-XPALUZOASA-N 184.238 2.759 30 1 AFEF C=C1C=C[C@@]2(C(C)C)C[C@@H]12 111354705 LBVRQJWOZIMWNY-UWVGGRQHSA-N 134.222 2.775 30 1 AFEF biogenic CC[P+]1(CC)CCCC1 73351492 ACSIDKSLQUILEP-UHFFFAOYSA-N 145.206 2.838 30 1 AFEF CC(C)C#CC=CC(C)C 2356460655 FGLNIYXXYPEICN-UHFFFAOYSA-N 136.238 2.858 30 1 AFEF CC(C)[C@@H]1CC[C@@H](C)C(=CO)C1=O 2356720355 YIQAYHQJSPWHMX-BDAKNGLRSA-N 182.263 2.700 30 1 AFEF CC(=O)C=C(C)Nc1ccc(F)cc1 2356758929 SOYBMAFPVUEANU-UHFFFAOYSA-N 193.221 2.730 30 1 AFEF C=C[C@H](C=CC)CC 2356756386 AGZNHDUBGPTFIN-QMMMGPOBSA-N 110.200 2.775 30 1 AFEF C[C@@]12CCC[C@](C)(CC1)C2=NO 100779611 RADAAKRXEPVXBU-NXEZZACHSA-N 167.252 2.807 30 1 AFEF endogenous,in-man C=C1C[C@@H]2C[C@H]1CC2(C)C 85644531 NJZUUYADLXBQPA-DTWKUNHWSA-N 136.238 2.999 30 1 AFEF C=C1[C@H]2C[C@@H]3CCC[C@]1(C)[C@@]3(C=O)C2 2356777096 MNYIHGVXGLBKGQ-ZDEQEGDKSA-N 190.286 2.958 30 1 AFEF C=CC(C)=CC[C@@H]1OC1(C)C 2356783453 LIMXJCIGROLRED-VIFPVBQESA-N 152.237 2.686 30 1 AFEF CCO/N=C/Nc1c(C)cccc1C 103184695 RNHMEYUGQJIYSO-UHFFFAOYSA-N 192.262 2.695 30 1 AFEF CC#CC=CCc1ccccc1 2356470663 BPJPNLTYUMFGGB-UHFFFAOYSA-N 156.228 2.809 30 1 AFEF CC(C)=CCC[C@@H](C)C=NO 2356504117 FGXYSBZCVIMBMS-SECBINFHSA-N 155.241 2.829 30 1 AFEF CC(C)[C@H]1CC[C@@](C)(S)CC1=O 95618195 LCFWUUYRTYROGC-PSASIEDQSA-N 186.320 2.700 30 1 AFEF endogenous,in-man C=C1[C@H]2CC[C@H]([C@@H]2OC)C1(C)C 85546655 QTEGODAIQGBLOX-OPRDCNLKSA-N 166.264 2.624 30 1 AFEF biogenic,in-vitro C=C[C@H](C=C(C)COC(C)=O)C(=C)C 2356528906 MYZPBDIATBBLPX-GFCCVEGCSA-N 194.274 2.874 30 1 AFEF C=C1[C@@H]2C[C@@H](C[C@@H]2OC(C)=O)C1(C)C 238741959 GVZSSHYAFJPRJY-DCAQKATOSA-N 194.274 2.540 30 1 AFEF CC1(C)Cc2ccccc2C(=N)[C@H]1C#N 11535973 UACLASQHGOKREH-LLVKDONJSA-N 198.269 2.777 30 1 AFEF C=C(C)/C=C\[C@H]1C[C@@H](C)CO1 14724253 SULWOTZUSYCRIP-OOMSKYPHSA-N 152.237 2.544 30 1 AFEF endogenous,in-man CC(C)(C)/[N+]([O-])=C/c1ccc(F)cc1 5884835 QHCHXNVQIFBGRR-JYRVWZFOSA-N 195.237 2.553 30 1 AFEF C=CCC[C@@H]1C=C(CCC)C(=O)O1 2356637180 JHWHCAIRIWJSNW-SNVBAGLBSA-N 180.247 2.605 30 1 AFEF CCCCCC[C@H]1OC(C)=CC1=O 14439157 AAUWBAWSKVOBFL-LLVKDONJSA-N 182.263 2.829 30 1 AFEF endogenous,in-man C/C=C/C#CC#Cc1cccs1 15272547 VDPJXBAVKXXKLA-NSCUHMNNSA-N 172.252 2.679 30 1 AFEF CCC(=N\O)/C(C)=C/c1cccnc1 49035594 YRXHHMUCQVXQQZ-PTSVWTKZSA-N 190.246 2.725 30 1 AFEF in-vivo O=C1C=C2CC[C@H]3C[C@@]23c2ccccc21 38950909 ILVLCMSRIYVNMH-IINYFYTJSA-N 196.249 2.861 30 1 AFEF C=N/C=C\c1c[nH]c2ccccc12 238772369 PJYDTHLJRVEGSY-SREVYHEPSA-N 170.215 2.839 30 1 AFEF C[C@@H]1[C@@H]2C[C@@H](C/C2=N/O)C1(C)C 136207247 HHZVCCHVDIVHOG-VTTNVIBGSA-N 167.252 2.519 30 1 AFEF C=C1C=C[C@@H](C(C)C)C[C@@H]1OC(C)=O 14588406 FOSCFYGDBSMRFI-NEPJUHHUSA-N 194.274 2.706 30 1 AFEF endogenous,in-man C=CCC[C@H]1C[C@@H](CCC)C(=O)O1 2356723798 UDKDANOUPMJZHW-ZJUUUORDSA-N 182.263 2.684 30 1 AFEF C=C1CC2(OC1=O)[C@@H](C)CCC[C@H]2C 25985383 NEFIIEVOQAEYMU-DHHPTOIESA-N 194.274 2.684 30 1 AFEF C=C(C)/C=C\[C@H]1C[C@H](C)CO1 14724251 SULWOTZUSYCRIP-NDVXOHMPSA-N 152.237 2.544 30 1 AFEF endogenous,in-man CC(C)[C@@H]1CC[C@@](C)(S)CC1=O 95618194 LCFWUUYRTYROGC-WCBMZHEXSA-N 186.320 2.700 30 1 AFEF endogenous,in-man C=C(C)[C@H]1CCC(=C)[C@@H](OC(C)=O)C1 14588416 CCLNPVCMIJDJLR-RYUDHWBXSA-N 194.274 2.851 30 1 AFEF endogenous,in-man CCC1=C(C)[C@@H](C#N)C(=S)N=C1C 65545907 LSTBKVUMIYIOAG-SECBINFHSA-N 192.287 2.655 30 1 AFEF C=C(C)C=C[C@H](CCO)C(C)C 2356669839 OWXDIPXDTAMOOI-LLVKDONJSA-N 168.280 2.773 30 1 AFEF C=C1CC([C@H](C)CC)=C(C)C1=O 2356805882 AEDQRPWBADQTOV-SSDOTTSWSA-N 164.248 2.878 30 1 AFEF C=C(C)/C=C/[C@@H](CC(=O)OC)C(C)C 238743872 STTBHUSAHACJPK-MLRMMBSGSA-N 196.290 2.954 30 1 AFEF CC(Cl)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356731527 PIVAXPHVDXAIDO-MUWHJKNJSA-N 184.666 2.744 30 1 AFEF C[C@H]1O[C@H]1c1ccc2ccccc2n1 14680297 IDMQYPZJYBLBCF-PRHODGIISA-N 185.226 2.695 30 1 AFEF C=CC=CC=CC#CC#CC=CC 2356470464 ASVIELUINMCNMW-UHFFFAOYSA-N 168.239 2.868 30 1 AFEF C=CC(C)(C)CC/C=C(\C)CO 238748943 ALIHFCACWSVBTR-JXMROGBWSA-N 168.280 2.917 30 1 AFEF CC1=CC=CCC(C)(C)C1=NO 2356413270 VHJIIILFJJDRDK-UHFFFAOYSA-N 165.236 2.749 30 1 AFEF CC/C=C/[C@]1(C)SC(=O)C(C)=C1O 101124409 QAXWBBZQYBAIIO-PORFMDCZSA-N 198.287 2.817 30 1 AFEF C(=N/Cc1cccnc1)\c1ccccc1 103287694 ZPIXENBXSCJWDP-OQLLNIDSSA-N 196.253 2.701 30 1 AFEF C=CC(C)=CC(=O)C=C(C)C 2356473227 XUINKEIPBTYUJP-UHFFFAOYSA-N 150.221 2.654 30 1 AFEF C=C1[C@H]2C[C@H]3[C@H](CCC[C@@]13C)[C@H]2CO 2356527991 QQEUXAUJMUFLIX-KVSVUVNWSA-N 192.302 2.607 30 1 AFEF CC=CC#CCCCC 2356706859 VSLJPTWFNWRVBG-UHFFFAOYSA-N 122.211 2.756 30 1 AFEF C=C/C=C\C=C\C#CC#C/C=C\C 111465176 ASVIELUINMCNMW-BUYUYOMISA-N 168.239 2.868 30 1 AFEF C=C1C(=O)[C@@H]2CC[C@@]1(C)C2(C)C 28371738 BGDKRGCBUXAWOL-GZMMTYOYSA-N 164.248 2.568 30 1 AFEF C=C[C@H]1CCC=C2C(=O)CCC[C@@H]21 8689862 HTWRPIFGQFRZGV-VHSXEESVSA-N 176.259 2.878 30 1 AFEF CCC/C=C/[C@@]1(C)SC(=O)C=C1O 101121328 KYJQFGMLMQQGCK-BRAIEQGRSA-N 198.287 2.817 30 1 AFEF C=NC=Cc1c[nH]c2ccccc12 2356640122 PJYDTHLJRVEGSY-UHFFFAOYSA-N 170.215 2.839 30 1 AFEF C=C1CCCC[C@@H]2[C@@H]1CC[C@]2(C)O 2356651002 ZBACDSGBJUIJGT-UTUOFQBUSA-N 180.291 2.894 30 1 AFEF C=C1CC[C@@]2(C(C)C)O[C@@H]2C1 100827565 ITEDXWDCHPDNGM-ZJUUUORDSA-N 152.237 2.520 30 1 AFEF endogenous,in-man C(#Cc1ccsc1)c1cccnc1 34115824 QRHNHSPBPRWQMN-UHFFFAOYSA-N 185.251 2.543 30 1 AFEF C[C@H]1/C(=N/O)C[C@@H]2C[C@H]1C2(C)C 3978589 PLKZJFBLYSCGKF-PRSCYSMBSA-N 167.252 2.519 30 3 AFEF in-vitro C=CC#CC#Cc1ccc(C#CC)s1 5158120 CHXZRHMQQRUVHF-UHFFFAOYSA-N 196.274 2.660 30 1 AFEF biogenic,in-vitro C=C(C)[C@H](C)N(O)c1cccc(C)n1 73141946 UNENTKVJNFDYSK-JTQLQIEISA-N 192.262 2.550 30 1 AFEF CC#CCCC[C@@]1(C)CCNC1=S 5940564 VXFFMFGSPFOWSE-NSHDSACASA-N 195.331 2.507 30 1 AFEF C=C(C)C1=CC=CC(C)(C)O1 32296238 HNVSTMZBBLAYKR-UHFFFAOYSA-N 150.221 2.811 30 1 AFEF C=C1C[C@](C)(CC(C)(C)C)OC1=O 25981697 ZPSNUBGAVYBBSC-LLVKDONJSA-N 182.263 2.684 30 1 AFEF C=C1C[C@H]2CC[C@H]1C2(C)C 100191743 XCPQUQHBVVXMRQ-RKDXNWHRSA-N 136.238 2.999 30 1 AFEF endogenous,in-man C=C(C)C=C1C=CC(=O)C(C)=C1 2356703270 URRXOUHZIHBLGJ-UHFFFAOYSA-N 160.216 2.574 30 1 AFEF C=C1[C@@H](OC(C)=O)C[C@]2(C(C)C)C[C@H]12 33950785 PBWRFXQNNGSAQG-WOPDTQHZSA-N 194.274 2.540 30 1 AFEF biogenic,in-vitro C=C[C@@H](C=C(C)C)[C@]1(C)CO1 15159513 HJAZNDMKYXLLQQ-UWVGGRQHSA-N 152.237 2.544 30 1 AFEF C=C[C@@H](C=C(C)C)C(=C)COC(C)=O 14592353 OMXMXPLKVRQEIQ-LBPRGKRZSA-N 194.274 2.874 30 1 AFEF endogenous,in-man C=C(C)C=CC=CC 2356751644 ACSZKAMAFKWIIO-UHFFFAOYSA-N 108.184 2.695 30 1 AFEF C[C@]12CCC[C@@](C)(CC1)C2=NO 100779613 RADAAKRXEPVXBU-UWVGGRQHSA-N 167.252 2.807 30 1 AFEF endogenous,in-man C=C[C@@H](C=C(C)COC(C)=O)C(=C)C 2356528907 MYZPBDIATBBLPX-LBPRGKRZSA-N 194.274 2.874 30 1 AFEF C=CC#Cc1ccc(C#CC#CC)s1 13380422 ANIAOEHACLPLEY-UHFFFAOYSA-N 196.274 2.660 30 1 AFEF CC(C)[C@H]1CC[C@](C)(S)CC1=O 95618197 LCFWUUYRTYROGC-SCZZXKLOSA-N 186.320 2.700 30 1 AFEF endogenous,in-man C=CCc1cccc2nc(C#CC)[nH]c12 587953999 YGFPEYRHTJVBRW-UHFFFAOYSA-N 196.253 2.663 30 1 AFEF C=CC(C)=CCC(=O)C(=C)C 2356389326 QYGNFWFMIGEZKR-UHFFFAOYSA-N 150.221 2.654 30 1 AFEF CCC(=O)C=CCC=C(C)C 2356357210 QFGBSMZKZAHNKE-UHFFFAOYSA-N 152.237 2.878 30 1 AFEF CC(=O)CC[C@H]1CC(=O)C=CC[C@H]1C 2356787635 BNWVDJWOUCXCLN-KOLCDFICSA-N 194.274 2.527 30 1 AFEF C/N=C/c1sc2ccccc2c1O 13750172 VSUGCSCYLWLWDC-IZZDOVSWSA-N 191.255 2.656 30 1 AFEF C=C(C)C=C[C@@H]1C[C@@H](C)CO1 2356573577 SULWOTZUSYCRIP-NXEZZACHSA-N 152.237 2.544 30 1 AFEF C=CC(C)=CC(=O)[C@@H](C)CC 2356784095 NFUBAHYHMDPSQY-VIFPVBQESA-N 152.237 2.734 30 1 AFEF C=C(C)C(C)(C)N(O)c1cc(C)on1 73166710 CAVIXYSKSGHDAS-UHFFFAOYSA-N 196.250 2.533 30 1 AFEF CC(=O)CC[C@H]1CC(=O)C=CC[C@@H]1C 2356787637 BNWVDJWOUCXCLN-ONGXEEELSA-N 194.274 2.527 30 1 AFEF CCO/N=C/Nc1ccccc1CC 103184672 GLRAJQMWWCTYJS-UHFFFAOYSA-N 192.262 2.641 30 1 AFEF C=C1CCCC[C@@H]2[C@@H]1CC[C@@]2(C)O 2356651000 ZBACDSGBJUIJGT-IJLUTSLNSA-N 180.291 2.894 30 1 AFEF CCCCCC/C=C/CC(=O)C=[N+]=[N-] 43598301 ZHQHAGKYGPIUAP-BQYQJAHWSA-N 194.278 2.773 30 1 AFEF C[C@]12[C@H]3C[C@H](C[C@H]31)[C@@]2(C)CCC=O 238766177 GBXFUOBZYUTFOP-ROHXPCBUSA-N 178.275 2.648 30 1 AFEF CC(C)=CCC=C(C)CC=O 2356605015 OJLMARCQPSGYNE-UHFFFAOYSA-N 152.237 2.878 30 1 AFEF C=C/C=C\C=C\C#C/C=C1/C=CCO1 238785706 JGGMPSKMQXPBTK-RILBPWARSA-N 184.238 2.759 30 1 AFEF C=C1C(C)(C)[C@@H]2CC[C@]1(NCC)C2 101325292 XNHUWXDBHVPNDP-PWSUYJOCSA-N 179.307 2.731 30 1 AFEF C#CCOCc1ccc2ccccc2c1 200235049 QFPDIZICMHPVPA-UHFFFAOYSA-N 196.249 2.990 30 1 AFEF CSCCCCCC#[N+][O-] 62238397 XSPNTRJDTKNMDO-UHFFFAOYSA-N 159.254 2.741 30 1 AFEF in-vitro C=CCC(C)=CCC 2356330664 NZXFAMRCCGUQGQ-UHFFFAOYSA-N 110.200 2.919 30 1 AFEF C=C[C@@H](C)[C@](C)(O)c1ccccc1 5528839 KHBRETDHGDYROL-PWSUYJOCSA-N 176.259 2.716 30 1 AFEF C=CCc1cc(OCC)ccc1OC 103286510 IPJSQMFOHLUJCO-UHFFFAOYSA-N 192.258 2.822 30 1 AFEF CC=CC#CC#Cc1cccs1 2356658526 VDPJXBAVKXXKLA-UHFFFAOYSA-N 172.252 2.679 30 1 AFEF C=C1CCC=C[C@@H]2[C@H]1CC[C@]2(C)O 140848778 FIZZAWTVIDYQPI-TUAOUCFPSA-N 178.275 2.670 30 1 AFEF C=CC(C)(C)CC=CC(C)=O 2356762534 CURITNJEIBKDRK-UHFFFAOYSA-N 152.237 2.734 30 1 AFEF C=CCc1cccc(OCC)c1OC 103282831 GPRUQFRISQGPQK-UHFFFAOYSA-N 192.258 2.822 30 1 AFEF CC(C)=CCC[C@@H](C)/C=N\O 15119959 FGXYSBZCVIMBMS-SBMLRHLQSA-N 155.241 2.829 30 1 AFEF C=C(C)c1ccc(C)c(OC(C)=O)c1 33830693 JEMDMEFENONBQG-UHFFFAOYSA-N 190.242 2.953 30 1 AFEF biogenic,in-vitro C/N=C1/CCc2c1n(C)c1ccccc21 27707790 LHQZGSHKSWKMBX-KAMYIIQDSA-N 198.269 2.543 30 1 AFEF C=CCN1C[C@H]2C[C@@H](C1)c1ccccc12 33865087 SBYALQDYQZIWHH-TXEJJXNPSA-N 199.297 2.759 30 1 AFEF C=CCC[C@@]1(C)SC(=O)C(C)=C1O 101074598 MYRJMWYQLDGGFE-SNVBAGLBSA-N 198.287 2.817 30 1 AFEF C=C(C)/C=C1/C=CC(=O)C(C)=C1 12410347 URRXOUHZIHBLGJ-POHAHGRESA-N 160.216 2.574 30 1 AFEF in-vitro C=CC[C@H](CCC)C(=O)OC(C)C 28455220 BFVPJWUGHVFOSS-SNVBAGLBSA-N 184.279 2.930 30 1 AFEF C=C1[C@@H]2CCC[C@@]1(C)OC[C@H]2C 95884179 HPKUXNWLHMGFBZ-FBIMIBRVSA-N 166.264 2.768 30 1 AFEF CC1=CC=CCC(C)(C)/C1=N/O 238741724 VHJIIILFJJDRDK-PKNBQFBNSA-N 165.236 2.749 30 1 AFEF C=C[C@@H]1CCC=C2C(=O)CCC[C@H]21 66166460 HTWRPIFGQFRZGV-ZJUUUORDSA-N 176.259 2.878 30 1 AFEF CC/C=C\CC/C=C/C(C)=O 90372797 VALLPPJVHNQXGZ-FTGFODROSA-N 152.237 2.878 30 1 AFEF C=C(C)[C@@H]1CC[C@@H](C)[C@@]2(CO2)C1 64633686 FCBPYFAIZAUFEI-MXWKQRLJSA-N 166.264 2.768 30 1 AFEF in-vitro C=C1[C@H]2CCC[C@]1(C)OC[C@@H]2C 33832435 HPKUXNWLHMGFBZ-LSJOCFKGSA-N 166.264 2.768 30 1 AFEF C=C1C=C[C@H](C(C)C)C[C@H]1OC(C)=O 14588403 FOSCFYGDBSMRFI-NWDGAFQWSA-N 194.274 2.706 30 1 AFEF endogenous,in-man CCCC[C@H](S)CCOC 14589055 HRYCNFLXCKVTER-QMMMGPOBSA-N 162.298 2.512 30 1 AFEF endogenous,in-man C=C1CC[C@@H]2C[C@@H]2[C@@H]2[C@H]1CC[C@@]2(C)O 2356762584 GQRGXESWLIFSLM-QNWJLWSRSA-N 192.302 2.750 30 1 AFEF C#Cc1cncc(-c2ccsc2)c1 146959759 JBRHGXKSWGGKIS-UHFFFAOYSA-N 185.251 2.791 30 1 AFEF C=C/C=C\C=C/C#CC#C/C=C\C 111465172 ASVIELUINMCNMW-LCRKWIKYSA-N 168.239 2.868 30 1 AFEF C=C[C@@H](C=C(C)O)C(=C)C 2356438220 XFYZGBHTGDXAEY-VIFPVBQESA-N 138.210 2.827 30 1 AFEF CC1(C)C=CC(=O)C(C=CCl)=C1 2356736961 DXDNTRLUBMWKNM-UHFFFAOYSA-N 182.650 2.830 30 1 AFEF C=C[C@@H](C)[C@@](C)(O)c1ccccc1 5528842 KHBRETDHGDYROL-ZYHUDNBSSA-N 176.259 2.716 30 1 AFEF CCSC(=O)/C=C/c1ccccc1 73139688 HIXVHZUGIFAYNP-CMDGGOBGSA-N 192.283 2.980 30 1 AFEF C=C1CCC(O)(C(C)C)CC1 136703044 OCWKXVANBBPRFP-UHFFFAOYSA-N 154.253 2.504 30 1 AFEF C=C[C@@]1(C)CC=CC(C)(C)O1 205078633 XFDJWESOIHLOCV-JTQLQIEISA-N 152.237 2.686 30 1 AFEF C=CCCC#CC#CCCC 197014366 NWMNXRCEYDCCOB-UHFFFAOYSA-N 146.233 2.760 30 1 AFEF C=C1[C@@H]2C[C@H]3[C@H](CCC[C@@]13C)[C@H]2CO 85546680 QQEUXAUJMUFLIX-FHUSYTEZSA-N 192.302 2.607 30 1 AFEF biogenic,in-vitro C/C=C/C[C@]1(C)SC(O)=C(C)C1=O 101405764 BBAVZRRTMOZCOC-YEZKRMTDSA-N 198.287 2.817 30 1 AFEF C=C1[C@H]2C[C@@H](C[C@H]1OC(C)=O)C2(C)C 39318509 UDBAGFUFASPUFS-HBNTYKKESA-N 194.274 2.540 30 1 AFEF C=C(COC(C)=O)[C@H]1CC[C@H](C)CC1 238759049 NZMOVDYGGNVZKE-WVSHTKLVSA-N 196.290 2.932 30 1 AFEF C=C/C=C\C=C/C#C/C=C1/C=CCO1 238785702 JGGMPSKMQXPBTK-BWOBFDEDSA-N 184.238 2.759 30 1 AFEF C=CC[C@@H](CCC)C(=O)OC(C)C 28455223 BFVPJWUGHVFOSS-JTQLQIEISA-N 184.279 2.930 30 1 AFEF CCCCCC#CC[N+]1(C)CCCC1 66097716 VXUTVYGHMGZSBO-UHFFFAOYSA-N 194.342 2.811 30 1 AFEF C/C=C/C[C@@]1(C)SC(O)=C(C)C1=O 101405760 BBAVZRRTMOZCOC-ORAHPGNNSA-N 198.287 2.817 30 1 AFEF C=C1C[C@H]1CCSC1=NCCS1 26638541 FQUGKALYEAYDCY-MRVPVSSYSA-N 199.344 2.789 30 1 AFEF C=C(C)[C@H]1CC[C@](C)(O)CC1 100781952 RUJPNZNXGCHGID-AOOOYVTPSA-N 154.253 2.504 30 1 AFEF endogenous,in-man C=C1C2CC(C2)C1(C)C 2356713515 LCXHBSKXWNSBAK-UHFFFAOYSA-N 122.211 2.609 30 1 AFEF CCCCCCC=C=CC(=O)C=[N+]=[N-] 49589227 ISBHBXZLMKFEKT-UHFFFAOYSA-N 192.262 2.538 30 1 AFEF CCc1cnccc1-c1c[nH]c(C#N)c1 1772656448 BIHQHZDHPUOSDZ-UHFFFAOYSA-N 197.241 2.511 30 1 AFEF CC=CCCC(CCC)=NO 2356422080 FATRCXNVWWTABS-UHFFFAOYSA-N 155.241 2.973 30 1 AFEF C=C(C)/C=C/[C@H]1C[C@@H](C)CO1 196583866 SULWOTZUSYCRIP-CFUOYWMPSA-N 152.237 2.544 30 1 AFEF C=C(C)[C@H]1Cc2ccc(OC)cc2O1 13462938 XPIOAOWSEHBWKX-LLVKDONJSA-N 190.242 2.575 30 1 AFEF CCCCCCCC(=O)[C@@H](C)C=O 103276050 FCOUALLADDAEGO-JTQLQIEISA-N 184.279 2.751 30 1 AFEF C=C(C)C[N+](C)(C)c1ccccc1O 3198018 YPKLWXADZUBNNC-UHFFFAOYSA-O 192.282 2.535 30 1 AFEF C=C(C)[C@H]1CCC[C@](C)(O)C1 14588929 VGPLDSHNPDDKNO-UWVGGRQHSA-N 154.253 2.504 30 1 AFEF endogenous,in-man CCCCCCCC(=O)[C@H](C)C=O 103276052 FCOUALLADDAEGO-SNVBAGLBSA-N 184.279 2.751 30 1 AFEF C=C1C=C[C@]2(C(C)C)C[C@@H]12 111354704 LBVRQJWOZIMWNY-VHSXEESVSA-N 134.222 2.775 30 1 AFEF biogenic CCCCCCC=C[C@@H](C)O 2356455125 HZRSDQXGMJFUKO-SNVBAGLBSA-N 156.269 2.894 30 1 AFEF CC(C)=CCC=C(C)[C@@H]1CO1 2356489681 GLEPJRFHEYDFQK-JTQLQIEISA-N 152.237 2.688 30 1 AFEF C=CC/C=C/CC[C@@H]1CCC(=O)O1 15270320 HJDZYWXQLPUPGM-ORAHPGNNSA-N 180.247 2.605 30 1 AFEF CC(C)[C@@H]1CC[C@H](C)C(=CO)C1=O 2356720357 YIQAYHQJSPWHMX-IUCAKERBSA-N 182.263 2.700 30 1 AFEF C=C1[C@H]2C[C@H](C[C@H]2OC(C)=O)C1(C)C 5166411 GVZSSHYAFJPRJY-GMTAPVOTSA-N 194.274 2.540 30 1 AFEF CC1(C)Cc2ccccc2C(=N)[C@@H]1C#N 11535972 UACLASQHGOKREH-NSHDSACASA-N 198.269 2.777 30 1 AFEF N#Cc1[nH]ccc2c3ccccc3nc1-2 100822608 FJSOLROYZWCTPD-UHFFFAOYSA-N 193.209 2.539 30 1 AFEF C=C(C)C=C[C@H]1C[C@H](C)CO1 2356573578 SULWOTZUSYCRIP-UWVGGRQHSA-N 152.237 2.544 30 1 AFEF C=C(C)C[N+](C)(C)c1ccc(O)cc1 13586874 QJTLYIDDIYBSBP-UHFFFAOYSA-O 192.282 2.535 30 1 AFEF C=C(C)/C=C/[C@H]1C[C@H](C)CO1 196583875 SULWOTZUSYCRIP-AWAZDUCLSA-N 152.237 2.544 30 1 AFEF C=C(C)[C@]1(C)CC[C@@]2(C)O[C@H]2C1 2356504998 MQQWJCXRFQWKLO-HBNTYKKESA-N 166.264 2.910 30 1 AFEF C=C1[C@H]2C[C@H]3CCC[C@@]1(C)[C@@]3(C=O)C2 2356777094 MNYIHGVXGLBKGQ-UMSGYPCISA-N 190.286 2.958 30 1 AFEF CC(/C=C/c1ccc(F)cc1)=N\O 116359665 APCBJCFILSRMRW-NQPRBDNZSA-N 179.194 2.689 30 1 AFEF CC(C)C(=O)/C=C(\O)c1ccccc1 137737763 BLVABISZNCXIIK-WQLSENKSSA-N 190.242 2.811 30 1 AFEF CC/C(C)=C(\C)[C@@H](C)C=O 137624927 BVVNPUJZXVWJAQ-INTFFVIUSA-N 140.226 2.568 30 1 AFEF in-vitro C=CCC=CCC[C@H]1CCC(=O)O1 2356643106 HJDZYWXQLPUPGM-JTQLQIEISA-N 180.247 2.605 30 1 AFEF C=C1C=C[C@H]2C[C@H]1C2(C)C 136743113 YOQFOABVDRBYCG-DTWKUNHWSA-N 134.222 2.775 30 1 AFEF biogenic C=C[C@@H](C=C(C)COC(C)=O)C(C)C 2356488600 TXJXQVRSITVNSI-LBPRGKRZSA-N 196.290 2.954 30 1 AFEF C=C1C[C@@](C)(CC(C)(C)C)OC1=O 25981705 ZPSNUBGAVYBBSC-NSHDSACASA-N 182.263 2.684 30 1 AFEF CC=C1C(C)=CC(=O)CC1(C)C 2356522133 XFTQAVYYHITIQO-UHFFFAOYSA-N 164.248 2.878 30 1 AFEF C=CC(C)(C)CCC=C(C)CO 2356687772 ALIHFCACWSVBTR-UHFFFAOYSA-N 168.280 2.917 30 1 AFEF C#CC=C(C)C(C)(C)C 2356660993 PJJSVZHQSXHAAU-UHFFFAOYSA-N 122.211 2.612 30 1 AFEF C[C@H]1[C@@H](C=O)C[C@@H]2C[C@@H]1C2(C)C 100051004 VUNCLQCPKWLBRY-JLIMGVALSA-N 166.264 2.504 30 1 AFEF C[C@@]12CCCC[C@H]1CC=C(O)C2=O 653835476 VLZFLJUWWGORMN-GZMMTYOYSA-N 180.247 2.598 30 1 AFEF CC1(C)CC(=O)C=C(C#CC2CC2)C1 199355337 ACSHLCQHSNJOCS-UHFFFAOYSA-N 188.270 2.715 30 3 AFEF C[C@@H]1/C(=N/O)C[C@@H]2C[C@@H]1C2(C)C 102530524 PLKZJFBLYSCGKF-MSOQMISZSA-N 167.252 2.519 30 1 AFEF C=C[C@@]1(C)CCC[C@]2(C)OC(=O)C[C@H]21 14421065 VWOPTUCATATVGQ-DLOVCJGASA-N 194.274 2.684 30 1 AFEF C=C1C[C@H]2C[C@H]1[C@](C)(CC=O)C2=C 2356520428 MVCIGLFJEDBZHC-QJPTWQEYSA-N 176.259 2.734 30 1 AFEF CC=CC#CCc1ccccc1 2356602730 KLNOJKDTJMKMRN-UHFFFAOYSA-N 156.228 2.809 30 1 AFEF C=CCC[C@]1(C)SC(=O)C(C)=C1O 101074600 MYRJMWYQLDGGFE-JTQLQIEISA-N 198.287 2.817 30 1 AFEF C=CCCC#CC#CC=CC 2356426070 OSXWLNUMOOPEDB-UHFFFAOYSA-N 144.217 2.536 30 1 AFEF C=CC=C[C@@H](C)C=C 2356328952 NDRUXLROLQGDNL-QMMMGPOBSA-N 108.184 2.551 30 1 AFEF CC(=O)CC[C@@H]1CC(=O)C=CC[C@H]1C 2356787636 BNWVDJWOUCXCLN-MWLCHTKSSA-N 194.274 2.527 30 1 AFEF C=C(CC=C(C)C(=O)O)C(C)C 2356310750 HZNKOKJSWBRPRJ-UHFFFAOYSA-N 168.236 2.620 30 1 AFEF C=C/C=C/C=C\C#CC#C/C=C\C 86002140 ASVIELUINMCNMW-SZFGQAOXSA-N 168.239 2.868 30 1 AFEF endogenous,in-man CC(=O)C=C(C)Nc1cccc(F)c1 2356656682 XMSPEJYGXPCRSC-UHFFFAOYSA-N 193.221 2.730 30 1 AFEF C=C1[C@H]2C[C@@H]3CCC[C@@]1(C)[C@@]3(C=O)C2 2356777095 MNYIHGVXGLBKGQ-WUHRBBMRSA-N 190.286 2.958 30 1 AFEF C=C(C)[C@@H]1Cc2cc(OC)ccc2O1 103183146 RLEMHVSHCXXJDI-LBPRGKRZSA-N 190.242 2.575 30 1 AFEF CC(C)(C)/[N+]([O-])=C/c1ccccc1F 147290132 VDXPZZPESMKOGH-JYRVWZFOSA-N 195.237 2.553 30 1 AFEF CC(C)[C@H]1CC[C@H](C)C(=CO)C1=O 2356720356 YIQAYHQJSPWHMX-DTWKUNHWSA-N 182.263 2.700 30 1 AFEF C=C1C[C@@H]2CC[C@@H]1C2(C)C 100191747 XCPQUQHBVVXMRQ-IUCAKERBSA-N 136.238 2.999 30 1 AFEF endogenous,in-man C[C@@H]1[C@@H]2C[C@@H](C[C@H]1C=O)C2(C)C 100051001 VUNCLQCPKWLBRY-QEYWKRMJSA-N 166.264 2.504 30 1 AFEF C=CCCCC1=NCCCC1 14724441 NPYMBBDNYNNLDK-UHFFFAOYSA-N 151.253 2.968 30 1 AFEF C=C(C)C=C[C@@H](CCO)C(C)C 2356669840 OWXDIPXDTAMOOI-NSHDSACASA-N 168.280 2.773 30 1 AFEF C=C[C@@H]1CCC[C@@H]1[C@@H]1O[C@@H]1C=C 2356806030 VMVNIIHXLAFGJO-YTWAJWBKSA-N 164.248 2.542 30 1 AFEF C=CCC1=C(C)Nc2ccccc2[C]1N 2356875706 AGFFVKSJNHHXRS-UHFFFAOYSA-N 199.277 2.801 30 1 AFEF CC(C)=Nc1ccccc1 13304744 YEYCASGOSICVMZ-UHFFFAOYSA-N 133.194 2.799 30 1 AFEF CC(C)=CCC=C(C)[C@H]1CO1 2356489682 GLEPJRFHEYDFQK-SNVBAGLBSA-N 152.237 2.688 30 1 AFEF C=C1[C@H]2CCC[C@@]1(C)OC[C@@H]2C 103583366 HPKUXNWLHMGFBZ-INTQDDNPSA-N 166.264 2.768 30 1 AFEF biogenic,in-vitro C=C(C)C[N+](C)(C)c1cccc(O)c1 3198015 YSZLXUXTOGPYQX-UHFFFAOYSA-O 192.282 2.535 30 1 AFEF C[C@H]1O[C@@H]1c1ccc2ccccc2n1 14680293 IDMQYPZJYBLBCF-PELKAZGASA-N 185.226 2.695 30 1 AFEF biogenic,in-vitro CSCCCCCCC#N 15122114 MAMGGQVRQMBXMB-UHFFFAOYSA-N 157.282 2.823 30 1 AFEF endogenous,in-man C=C1[C@H]2CC[C@](C=O)(C2)C1(C)C 59389574 PAZPDTUSFWRVRN-GXSJLCMTSA-N 164.248 2.568 30 1 AFEF biogenic,in-vitro C=C/C=C\C=C\C#CC#C/C=C/C 95919122 ASVIELUINMCNMW-GIDTTZPASA-N 168.239 2.868 30 1 AFEF biogenic,in-vitro CC#C/C=C\Cc1ccccc1 218351287 BPJPNLTYUMFGGB-XQRVVYSFSA-N 156.228 2.809 30 1 AFEF CCCCCCCC=CC=CC(N)=O 2356757311 ZJDVIVOFURPUPP-UHFFFAOYSA-N 195.306 2.945 30 1 AFEF C=CCC[N+](C)(C)c1ccccc1O 3197824 QILAXHQPGTWYMO-UHFFFAOYSA-O 192.282 2.535 30 1 AFEF CC12[C@H]3CC(C[C@@H]31)[C@@]2(C)CCC=O 100774880 GBXFUOBZYUTFOP-IVVZJRQNSA-N 178.275 2.648 30 1 AFEF endogenous,in-man CCCN=C(C)c1ccccc1 2356822939 GHGJQFURKUFFGL-UHFFFAOYSA-N 161.248 2.906 30 1 AFEF C=C1[C@H]2CC[C@H](C2)[C@]1(C)CC=O 14614539 DQFZAJLLIXCPGQ-HBNTYKKESA-N 164.248 2.568 30 1 AFEF endogenous,in-man O=C(/C=C/c1ccoc1)c1cccnc1 26574651 DYOQGKXTOLQYGE-ONEGZZNKSA-N 199.209 2.571 30 1 AFEF C=CCC[C@H]1C[C@H](CCC)C(=O)O1 2356723796 UDKDANOUPMJZHW-UWVGGRQHSA-N 182.263 2.684 30 1 AFEF O/N=C\C=C\c1ccc(Cl)cc1 45335967 KBWYAIBGBKNUCN-LFCMRJNSSA-N 181.622 2.813 30 1 AFEF CC#C/C=C/Cc1ccccc1 70454053 BPJPNLTYUMFGGB-GQCTYLIASA-N 156.228 2.809 30 1 AFEF biogenic,in-vitro COC(=NCCC1=CCCCC1)OC 5923522 BLXNEGOEKQVTBH-UHFFFAOYSA-N 197.278 2.526 30 1 AFEF CC1=C(O)[C@](C)(CC2CC2)SC1=O 13678450 DHEQCEMKMIXYGX-JTQLQIEISA-N 198.287 2.651 30 1 AFEF CCCCCCC[n+]1ccccc1 43009724 BOFYFGANDNPXEM-UHFFFAOYSA-N 178.299 2.945 30 1 AFEF C=C1CCC(C(=C)O)CC1 103583425 GXISSVAFDQXHEJ-UHFFFAOYSA-N 138.210 2.805 30 1 AFEF biogenic,in-vitro C=C(C)[C@H](C)N(O)c1cc(C)ccn1 73156884 SYEYMWDNAQECHI-JTQLQIEISA-N 192.262 2.550 30 1 AFEF C=C[C@H](C)C=CCC(C)(C)O 2356585376 NIABCYMKLMSQTM-VIFPVBQESA-N 154.253 2.526 30 1 AFEF CCCCCCCN1C=CC(=O)CC1 17546073 AVNGLLNZZQWRFA-UHFFFAOYSA-N 195.306 2.745 30 3 AFEF CCCS[C@@H](S)CC 95620550 STQMMGQDGYHHII-ZCFIWIBFSA-N 150.312 2.796 30 1 AFEF endogenous,in-man C=CC(C)=CC(=O)[C@H](C)CC 2356784094 NFUBAHYHMDPSQY-SECBINFHSA-N 152.237 2.734 30 1 AFEF C=C/C=C/C=C/C#C/C=C1\C=CCO1 238778534 JGGMPSKMQXPBTK-GRLSNMFPSA-N 184.238 2.759 30 1 AFEF C=C1C(C)(C)[C@@H]2CC[C@@]1(NCC)C2 27518937 XNHUWXDBHVPNDP-ZYHUDNBSSA-N 179.307 2.731 30 1 AFEF CCC#Cc1cc2ccccc2c(=O)o1 13380595 HXCUAJOYXLPFND-UHFFFAOYSA-N 198.221 2.555 30 1 AFEF C=C1C(=O)[C@@H]2CC[C@]1(C)C2(C)C 101016247 BGDKRGCBUXAWOL-KWQFWETISA-N 164.248 2.568 30 1 AFEF C=C1CC[C@]2(C(C)C)O[C@H]2C1 100827563 ITEDXWDCHPDNGM-VHSXEESVSA-N 152.237 2.520 30 1 AFEF endogenous,in-man C=C1[C@@H]2CC[C@@](NCC)(C2)C1(C)C 3813930 PMFXKOHVDZVHFJ-ZYHUDNBSSA-N 179.307 2.731 30 1 AFEF CC[C@@H](C)CN=Cc1ccco1 2356793871 HPILMLONEMFDOP-SECBINFHSA-N 165.236 2.745 30 1 AFEF CCCCCCCCCC(=O)C=[N+]=[N-] 43676723 RCDRHRJSTDWNEY-UHFFFAOYSA-N 196.294 2.997 30 1 AFEF Cc1ccc(/C=[N+](\[O-])C(C)(C)C)cc1 34565930 DNDBJRRKSXYKML-LCYFTJDESA-N 191.274 2.723 30 1 AFEF C=CCC[C@@H]1CCCCNC1=S 5940879 NFFMLHKKXMABGG-SECBINFHSA-N 183.320 2.670 30 1 AFEF C=C1CC[C@@H]2C[C@@H]2[C@@H]2[C@H]1CC[C@]2(C)O 2356762582 GQRGXESWLIFSLM-MOLYVOAJSA-N 192.302 2.750 30 1 AFEF CC/C=C/[C@@]1(C)SC(=O)C(C)=C1O 101124276 QAXWBBZQYBAIIO-BRAIEQGRSA-N 198.287 2.817 30 1 AFEF C=C(C)[C@H]1Cc2cc(OC)ccc2O1 103183149 RLEMHVSHCXXJDI-GFCCVEGCSA-N 190.242 2.575 30 1 AFEF C=C1[C@H](OC(C)=O)C[C@H]2C[C@@H]1C2(C)C 5166410 UDBAGFUFASPUFS-OUAUKWLOSA-N 194.274 2.540 30 1 AFEF biogenic,in-vitro C=C[C@H](C=C(C)C)[C@]1(C)CO1 15159512 HJAZNDMKYXLLQQ-ZJUUUORDSA-N 152.237 2.544 30 1 AFEF CC#Cc1nc2c(C)ccc(C)c2[nH]1 587953976 XPNOAEPAVNWCFT-UHFFFAOYSA-N 184.242 2.551 30 1 AFEF CCCCCCC/C=C\C=C/C(N)=O 80117836 ZJDVIVOFURPUPP-XESWYYRISA-N 195.306 2.945 30 1 AFEF CCC1=C(C)[C@H](C#N)C(=S)N=C1C 65545905 LSTBKVUMIYIOAG-VIFPVBQESA-N 192.287 2.655 30 1 AFEF C=C[C@@H](C=CC)CC 2356756385 AGZNHDUBGPTFIN-MRVPVSSYSA-N 110.200 2.775 30 1 AFEF O=C1C=CCCC1=Cc1ccccc1 2356570298 CZJKWOZAWZLOBF-UHFFFAOYSA-N 184.238 2.989 30 1 AFEF C=C(C)C=C[C@@H]1C[C@H](C)CO1 2356573579 SULWOTZUSYCRIP-VHSXEESVSA-N 152.237 2.544 30 1 AFEF C=CC=CC=CC#CC=C1C=CCO1 2356716298 JGGMPSKMQXPBTK-UHFFFAOYSA-N 184.238 2.759 30 1 AFEF C=C[C@@H](C)/C=C\CC(C)(C)O 15120414 NIABCYMKLMSQTM-ATJFRQLMSA-N 154.253 2.526 30 1 AFEF C=C(C)[C@@H]1Cc2ccc(OC)cc2O1 13462936 XPIOAOWSEHBWKX-NSHDSACASA-N 190.242 2.575 30 1 AFEF C[C@@H]1CCCC2=CC(=O)C(O)=C[C@]21C 2356518504 RXWDQVKQVHMAMQ-PELKAZGASA-N 192.258 2.764 30 1 AFEF C[C@H]1CCCC2=CC(=O)C(O)=C[C@]21C 2356518506 RXWDQVKQVHMAMQ-UFBFGSQYSA-N 192.258 2.764 30 1 AFEF CC(Cl)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356731526 PIVAXPHVDXAIDO-IMTBSYHQSA-N 184.666 2.744 30 1 AFEF CC(C)C(=O)C=C(O)c1ccccc1 2356590022 BLVABISZNCXIIK-UHFFFAOYSA-N 190.242 2.811 30 1 AFEF CCCCCCC/C=C\C=C\C(N)=O 80117845 ZJDVIVOFURPUPP-QNRZBPGKSA-N 195.306 2.945 30 1 AFEF C=C1CC([C@@H](C)CC)=C(C)C1=O 2356805883 AEDQRPWBADQTOV-ZETCQYMHSA-N 164.248 2.878 30 1 AFEF CC=CC#CC#Cc1ccccc1 2356599149 OQOPFMDMSRLRRH-UHFFFAOYSA-N 166.223 2.618 30 1 AFEF CC(=O)C(C)=CNc1ccccc1 2356380418 FYUJSFHKZBYJLS-UHFFFAOYSA-N 175.231 2.591 30 1 AFEF C=C1C=C[C@]2(C(C)C)C[C@H]12 111354699 LBVRQJWOZIMWNY-NXEZZACHSA-N 134.222 2.775 30 1 AFEF biogenic CC#Cc1nc2ccc(C)c(C)c2[nH]1 587953333 KJBAQXYBSAXOOY-UHFFFAOYSA-N 184.242 2.551 30 1 AFEF C=C/C=C/C=C\C#C/C=C1/C=CCO1 13480069 JGGMPSKMQXPBTK-MNSBMGAJSA-N 184.238 2.759 30 1 AFEF C=CCCC[C@H]1CC1=C 535384716 NMYWXFNFOWQUJH-VIFPVBQESA-N 122.211 2.919 30 1 AFEF in-vitro CC(C)=CCC[C@H](C)C=NO 2356504118 FGXYSBZCVIMBMS-VIFPVBQESA-N 155.241 2.829 30 1 AFEF C[C@H]1C=CC(=O)/C1=C/c1ccccc1 135823299 SHTCKVGIZGDTDH-LZAIMSLLSA-N 184.238 2.845 30 1 AFEF C=CCC=CCC[C@@H]1CCC(=O)O1 2356643107 HJDZYWXQLPUPGM-SNVBAGLBSA-N 180.247 2.605 30 1 AFEF CCC(C)=C(C)[C@@H](C)C=O 2356763225 BVVNPUJZXVWJAQ-QMMMGPOBSA-N 140.226 2.568 30 1 AFEF C=C(C)[C@@H]1Cc2ccccc2O1 38415913 DMSKTCLGSUVYMN-NSHDSACASA-N 160.216 2.566 30 1 AFEF C=CC(=O)c1coc2cc(C#N)ccc12 587277944 BKZIBVZTKRPPTE-UHFFFAOYSA-N 197.193 2.673 30 1 AFEF CC#Cc1nc2cc(C)c(C)cc2[nH]1 587954012 YOKHYJKQLUUTEI-UHFFFAOYSA-N 184.242 2.551 30 1 AFEF CC(=O)C=C(C)Nc1cccc(C)c1 2356305089 MVRPHHIECBYHNA-UHFFFAOYSA-N 189.258 2.900 30 1 AFEF CCC(=O)C(C)=C[C@H](C)CC 2356519070 MPPFPNPXTYYJBQ-MRVPVSSYSA-N 154.253 2.958 30 1 AFEF C=C(C)C=C[C@H](CC(=O)OC)C(C)C 2356736090 STTBHUSAHACJPK-LLVKDONJSA-N 196.290 2.954 30 1 AFEF C=C[C@H](C)/C=C\CC(C)(C)O 15120413 NIABCYMKLMSQTM-NMTCXDENSA-N 154.253 2.526 30 1 AFEF C=C(C)[C@@H](C)N(O)c1ncccc1C 73156896 VEGGAAGSOCLRHU-SNVBAGLBSA-N 192.262 2.550 30 1 AFEF O/N=C1\CCC[C@H]2CCCC[C@H]12 17313587 GRJRDRAWBRAMAO-KKKOKTMOSA-N 167.252 2.807 30 1 AFEF C=C(C)[C@H]1CCC[C@@](C)(O)C1 14588927 VGPLDSHNPDDKNO-VHSXEESVSA-N 154.253 2.504 30 1 AFEF endogenous,in-man C=CC#Cc1cc(Cl)ccc1OC 587900794 VRNINHNPRSMDOZ-UHFFFAOYSA-N 192.645 2.886 30 1 AFEF