smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=CC#CC#CC#CC=CCOC(C)=O 2356378129 XJKVVJJCAPWIQL-UHFFFAOYSA-N 198.221 1.302 30 1 ADEF O=C1CCN[C]2C1=CNc1ccccc12 2356855638 IDDDLTDRBKRRGQ-UHFFFAOYSA-N 199.233 1.438 30 1 ADEF CC1(C)[C@H]2CC[C@H]1C(=O)[C@@H](C=O)C2 195517909 LNGFSNVHOAMMOV-VGMNWLOBSA-N 180.247 1.827 30 1 ADEF CC(=O)C=CC=C[C@H]1CCC(=O)O1 2356668626 WKABNSOLXPEPJQ-VIFPVBQESA-N 180.203 1.393 30 1 ADEF C=C[C@@H](O)CC#C[C@H](O)/C=C/CC 535384721 PGQGHRFGAAUNBD-HOGLGZINSA-N 180.247 1.254 30 1 ADEF in-vitro C=C[C@@](C)(O)CCC=C(C)CO 2356519725 NSMIMJYEKVSYMT-SNVBAGLBSA-N 170.252 1.642 30 1 ADEF C[C@H](C=O)Cc1csc(N)n1 6792091 KFMAJVLZSDMFBV-YFKPBYRVSA-N 170.237 1.103 30 1 ADEF in-vivo C=C1[C@H](CCCC)[C@H]1CC(N)=O 25970263 GLLVRGYMYUTTMW-IUCAKERBSA-N 167.252 1.854 30 1 ADEF C=Nc1c[nH]c2cnoc12 2356284270 UVLJVKURPWZWQK-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CO/N=C1/Cc2ccccc2C[C@H]1N 62154008 KWRFUHAZNJFLCO-QGDAWOFLSA-N 190.246 1.115 30 1 ADEF NCCCNCCCCCS 96282269 UEAAWEWNMXIYCA-UHFFFAOYSA-N 176.329 1.025 30 1 ADEF in-vitro CC(C)OC(=O)/C=C/C(=O)C1CC1 1857591061 FAKXHUMISOPINW-AATRIKPKSA-N 182.219 1.473 30 1 ADEF C[C@H]1C(=O)c2ccccc2N[C@@H]1C=O 535384536 SCQLRZALMKIURJ-GMSGAONNSA-N 189.214 1.498 30 1 ADEF in-vitro CC#CC#CC#CC=C[C@@H](O)CC 2356507443 ANIGIRFDJFSBKE-LBPRGKRZSA-N 172.227 1.344 30 1 ADEF C=CCCC(N)=C[N+](=O)[O-] 2356851581 GLSQENDRMPEZOT-UHFFFAOYSA-N 142.158 1.029 30 1 ADEF CC(C)(O)[C@@H]1CC=C(/C=N/O)CC1 26843992 ULEMDDPACVWOMR-MXFUOJGSSA-N 183.251 1.944 30 1 ADEF c1c2c(cc3c1OCO3)[C@H]1O[C@H]1C2 28089430 FPKCBWYXZINSCN-VHSXEESVSA-N 176.171 1.411 30 1 ADEF C=C[C@H]1O[C@H]1/C=C/C#CC#CC#CC 96938620 ZJMXHGIVVFPAJY-NQYVGZPUSA-N 182.222 1.526 30 1 ADEF C=Nc1ccn2cnoc12 2356312850 JNLOKUUUWLLLOE-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C/C=C1\C=C(C)C2(CC2)[C@@](C)(O)C1=O 25980750 CLIDLWVHIPKLCD-VKJYCEFSSA-N 192.258 1.993 30 1 ADEF C=C1C(=O)ON(C)[C@H]1[C@@H](C)CCC 35923620 QPSHSPMLIWPGEK-CBAPKCEASA-N 183.251 1.751 30 1 ADEF CC(=O)C(=CN)c1ccccc1 2356313995 UWGVQLZLQJDOGL-UHFFFAOYSA-N 161.204 1.575 30 1 ADEF C=C1C(=O)O[C@H]2CCC[C@@H]1C2 1557633 IBKGNDUNKWUQHP-SFYZADRCSA-N 152.193 1.658 30 1 ADEF C[C@@H]1C(=O)O[C@H]2C[C@@H](C)C(=O)C=C[C@@H]21 2356336751 MOWVWDROAUDHNC-JIOCBJNQSA-N 194.230 1.329 30 1 ADEF O=C1C=CC2=NC=CC2=C1 64624983 CHCVONSEJKYYBG-UHFFFAOYSA-N 131.134 1.020 30 1 ADEF in-vitro CCCCCC(=O)C=CC(=O)O 2356651523 QHYBPAALYZNWPK-UHFFFAOYSA-N 170.208 1.777 30 1 ADEF C=C/C(C)=C/C(=O)[C@@H]1OC1(C)C 95486200 WGGQYUXIMMTBNK-UCUJLANTSA-N 166.220 1.865 30 1 ADEF biogenic,in-vitro CCCC#CC#CC/C=C\C(=O)OC 238778600 YFCDKJSMWASFSW-KHPPLWFESA-N 190.242 1.913 30 1 ADEF CC1(C)O[C@]12C=C[C@](C)(O)CC2 142064483 JAXMRDDRQITOIU-UWVGGRQHSA-N 168.236 1.635 30 1 ADEF C=Nc1ncc2o[nH]cc1-2 2356458899 WEJJMTPIOXWMGP-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF CSCCCC#[N+][O-] 62238402 GFYBDDDYHVWODP-UHFFFAOYSA-N 131.200 1.960 30 1 ADEF in-vitro C=C[C@@](C)(O)CCC=C(C)C(=O)OC 2356495301 NWDBBLFNNILKKJ-LLVKDONJSA-N 198.262 1.823 30 1 ADEF C=C(C)[C@H](C=CC(C)(C)O)CO 2356506845 LERJQWBUGFVPPU-SECBINFHSA-N 170.252 1.498 30 1 ADEF [CH2-]CCCCCCO 2356833042 JXQPVDBURIAMED-UHFFFAOYSA-N 115.196 1.763 30 1 ADEF CC1=CC[C@@]2(C#N)CC[C@H]1C2=O 102978902 YGRBDWPYCAPDLE-SCZZXKLOSA-N 161.204 1.825 30 1 ADEF C#CC[C@H]1C[C@H](n2cccc2)C(=O)O1 1857647422 VJXJSLFHPMKAMU-UWVGGRQHSA-N 189.214 1.368 30 1 ADEF C[C@H]1S[C@H]1CCC#N 2356345578 VGUVAIHCTGFLCF-RITPCOANSA-N 127.212 1.794 30 1 ADEF C[C@H]1SC=C(O)[C@@H]1S 100828532 BEYGIIYBQRJTSW-NQXXGFSBSA-N 148.252 1.820 30 1 ADEF endogenous,in-man CC(C)NC(=O)[C@H](C#N)C(C)(C)C 103179555 GPWDBYUXGPPFBQ-QMMMGPOBSA-N 182.267 1.697 30 1 ADEF C#CC[C@@]1(C)SC(=O)C(C)=C1O 13588800 XSSMWLARHYHZLA-SECBINFHSA-N 182.244 1.874 30 1 ADEF C[C@@H](C=O)[C@H]1CC[C@@H](C)[C@H]1C(=O)O 14613378 RGTMAXSVLBZNEL-BZNPZCIMSA-N 184.235 1.568 30 1 ADEF in-man Cc1cccc(S(=O)(=O)[C@@H]2CO2)c1 96923572 NBXPBHUFSXUJGW-SECBINFHSA-N 198.243 1.125 30 1 ADEF C[C@@H]1CC2=C(NCCC2)C1=O 100828275 LFRLCCUBWRWDCF-ZCFIWIBFSA-N 151.209 1.233 30 1 ADEF endogenous,in-man CC=CC#CC#CC[C@@H](O)CC 2356760579 WDXUQEBLAOJDSO-NSHDSACASA-N 162.232 1.730 30 1 ADEF C=C1C(=O)O[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 101507014 DIHDLUOQJUUOHH-JBDRJPRFSA-N 164.204 1.514 30 1 ADEF C/C(=N\C(C)C)C1=C(O)O[C@@H](C)C1=O 101702631 XOWRCCATGMNSBF-KEXZDQNZSA-N 197.234 1.613 30 1 ADEF C=Nc1cnc2[nH]occ1-2 2356284075 MWUNCEICINHSDE-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF CCCCC1=C(C)C(=O)[C@](C)(N)C1=O 2356765871 UQRSYVCLSGPJKJ-NSHDSACASA-N 195.262 1.362 30 1 ADEF N#C[C@]1([N+](=O)[O-])C=C1c1ccccc1 1629859 NGUQLNHDVPXPRP-SNVBAGLBSA-N 186.170 1.623 30 1 ADEF C=CCSC(=S)n1cncn1 103287150 CYYSSXQQUWAXTO-UHFFFAOYSA-N 185.277 1.330 30 1 ADEF N[C@H]1CCc2ccccc2C/C1=N/O 66102189 JSVRMGJPPBJNFY-KAMHRAILSA-N 190.246 1.333 30 1 ADEF CC#CC#CC#CC=C[C@@H]1CCCO1 2356627938 AUFVCWBXKLTXEO-CYBMUJFWSA-N 184.238 1.752 30 1 ADEF CC#Cc1ccc(C(=O)C(C)=O)s1 14680537 TVERNUULFYTRIU-UHFFFAOYSA-N 192.239 1.891 30 1 ADEF O/N=C/C1=CC=CCC1 28245118 BFBJCNLASHHJGG-SOFGYWHQSA-N 123.155 1.723 30 1 ADEF C=Nc1cnn2occc12 2356287337 HDIAUNCAMASJKR-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF CC(=O)[C@@H]1CC=C(/C=N/O)CC1 26850120 FXKFXOGPMUJIIV-ZFZMKPAXSA-N 167.208 1.762 30 1 ADEF C#CCNNC/C=C/c1ccccc1 26646673 FCDSLUDYBYEALA-RMKNXTFCSA-N 186.258 1.427 30 1 ADEF CC1(C)[C@@H]2CC[C@H]1C(=O)[C@@H](C=O)C2 31852580 LNGFSNVHOAMMOV-HLTSFMKQSA-N 180.247 1.827 30 1 ADEF CC[C@H]1O[C@@H]1c1ccc(=O)oc1C 13380407 YTNGLQLQPPYEAT-PSASIEDQSA-N 180.203 1.798 30 1 ADEF C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC 34256337 NWDBBLFNNILKKJ-MXMFLMJRSA-N 198.262 1.823 30 1 ADEF C=C1C(=O)[C@]2(C(=O)O)CC[C@@H]1C2(C)C 100277674 BMDHETSUHCDKPH-CPCISQLKSA-N 194.230 1.633 30 1 ADEF C=C1C(=O)O[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12 299808942 DIHDLUOQJUUOHH-XSPKLOCKSA-N 164.204 1.514 30 1 ADEF CC#CC#CC#CC=CCC(=O)OC 2356520337 JSNFHSAAPDHVHY-UHFFFAOYSA-N 186.210 1.136 30 1 ADEF C=CC#C[C@H](C#C/C=C\C)OC(C)=O 13433386 AICSRABMYGTSBV-TXNVCOODSA-N 188.226 1.687 30 1 ADEF CC(O)=CC(=O)C(F)(F)Cl 2356834553 KCMNLYVJRPBJFK-UHFFFAOYSA-N 170.542 1.849 30 1 ADEF C#CC[C@@H](C)ON=C1CCN(C)CC1 13780868 BDDOQUANFGDWCH-SNVBAGLBSA-N 194.278 1.496 30 1 ADEF O=C1CCCC(O)=C1C(=O)C1CC1 26376656 BVEHCPIZMCJGPW-UHFFFAOYSA-N 180.203 1.531 30 1 ADEF CO/N=C(\Cl)C1=CCCN(C)C1 27633978 JZNLQVXRGSYZSL-NTMALXAHSA-N 188.658 1.447 30 1 ADEF CC1=CC[C@@]2(C#N)CC[C@H]1[C@H]2O 105501453 CHNUITIQPYYPJL-BBBLOLIVSA-N 163.220 1.617 30 1 ADEF C=Nc1coc2ccnn12 2356284288 VNLKZSGWHOFQDV-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C=C1C[C@]2(C)[C@@H](O)CCC(=C)[C@@H]2C1=O 2356584534 GXBYKIQHQTVIJN-HOSYDEDBSA-N 192.258 1.849 30 1 ADEF COC[C@H]1CC=C(/C=N/O)C1 26832073 UIVMDKRDCPWLNN-MOIHINDBSA-N 155.197 1.429 30 1 ADEF C=C1/C(=N/O)[C@H]2CC[C@@H]1C2 28396918 BBCZVNVDMOKCLZ-PNZIDKJXSA-N 137.182 1.803 30 1 ADEF C=C1[C@H]2O[C@H]3CC[C@H]1[C@@H]3[C@H](OC)O2 1857632058 AJSMCSIONDPBIG-SQQIUAQRSA-N 182.219 1.296 30 1 ADEF C=C1[C@H]2C[C@@](C=O)(C[C@H]2CO)C1(C)C 2356367840 ISUPFLLMLYKTEX-HOSYDEDBSA-N 194.274 1.786 30 1 ADEF CC=CC=CC(=O)[C@@H](C)[C@H](O)CCO 2356440356 YRJHHSKWIOOQGS-MWLCHTKSSA-N 198.262 1.067 30 1 ADEF COC[C@@H]1CCC=C(/C=N/O)C1 28246212 JKBZFXDAUDHUTM-ZFZMKPAXSA-N 169.224 1.819 30 1 ADEF in-vitro N#Cc1cccc2c1nnn2CC1CC1 1857606075 WNMOMZLVXXGCPQ-UHFFFAOYSA-N 198.229 1.713 30 1 ADEF CC1=C(C(=O)O)C(C)(C)C=CC1=O 1911585026 ZMBVXSACMPMEHU-UHFFFAOYSA-N 180.203 1.553 30 1 ADEF CC#CC#CC=C[C@@H]1CC=CO1 2356394945 JTOVZYFJKXWWEJ-LLVKDONJSA-N 158.200 1.872 30 1 ADEF CCCC#CC#CCCC(=O)OC 13433515 GIGQIHWSNRVTSX-UHFFFAOYSA-N 178.231 1.747 30 1 ADEF Cc1cc2c([n+]([O-])c1)[C@H](C#N)CCC2 39212827 FVGXPRHMRKPICI-JTQLQIEISA-N 188.230 1.572 30 1 ADEF C#Cc1cncc([C@@H]2C[C@H]3CC[C@@H]2N3)c1 28124129 LHXSTKICBBCVNX-AGIUHOORSA-N 198.269 1.671 30 1 ADEF CC#Cc1nc2c(C)nc(C)cc2[nH]1 587953761 RBFWQMLLYMXIJT-UHFFFAOYSA-N 185.230 1.946 30 1 ADEF CO/N=C(\C)[C@@]12CCCN(CC1)C2 13776002 ZHJUHFJZXPIBHF-SPQRFVMMSA-N 182.267 1.495 30 1 ADEF C#CCN[C@H]1c2ccccc2C[C@@H]1[18F] 101506634 NYDFHNRLRLOAGB-HWBCFACGSA-N 188.236 1.845 30 1 ADEF C[C@H](c1nccs1)C(C#N)C#N 299862763 NWUIEZVYHZBLGC-LURJTMIESA-N 177.232 1.910 30 1 ADEF CC=CC1=C(C)C(=O)[C@](C)(O)O1 2356530075 BHEAKUVYOCUIDH-SECBINFHSA-N 168.192 1.144 30 1 ADEF CC(C)=NO[C@@H]1CCCN(C)C1 28379004 BLPIGWJJEIPMJZ-SECBINFHSA-N 170.256 1.493 30 1 ADEF C#Cc1nc(-c2ccccc2)cn1C#C 72176597 QTMDEIRVQCRCQU-UHFFFAOYSA-N 192.221 1.970 30 1 ADEF CC(C)[C@]12CC[C@@]3(C)O[C@H]3[C@@H]1O2 685935538 LEZWCCRTFNBOBU-AXTSPUMRSA-N 168.236 1.731 30 1 ADEF biogenic,in-vitro C#CCSc1nnc(C)c(C)n1 15952360 QVUFIWPZIKWRBQ-UHFFFAOYSA-N 179.248 1.214 30 3 ADEF CCOC(=O)[C@]1(CC)[C@@H](C)CC=[N+]1[O-] 28655022 RQZSZTLSBGIPKL-WPRPVWTQSA-N 199.250 1.319 30 1 ADEF CCC/N=C(/CN=O)N(C)C 169726198 KCDJTNFWILOIPW-FPLPWBNLSA-N 157.217 1.123 30 1 ADEF C=C(C)C[C@@H](O)C=CC(C)(C)O 2356595970 ZBTGPMOUTUVXJH-VIFPVBQESA-N 170.252 1.641 30 1 ADEF CCC(=O)/C=C/C=C\C(C)=O 28232713 JGLKRSKSVQAALX-XGXWUAJZSA-N 152.193 1.667 30 1 ADEF C=Nc1cc2cnon2c1 2356480012 MLMCQZUNYCCPGR-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C[C@@H]1CC(=O)C2=C1CCCN2 100783295 VLZZXKFOOXABOV-ZCFIWIBFSA-N 151.209 1.233 30 1 ADEF endogenous,in-man CC=CC#CC#CC=CCO 2356630406 ONZYQGMNWZGRPO-UHFFFAOYSA-N 146.189 1.118 30 1 ADEF CC=CC1=C(Cl)C(=O)C[C@@H]1O 2356721839 PYTMCMKMFWWFCF-LURJTMIESA-N 172.611 1.389 30 1 ADEF O=C1C=CC(O)(c2nccs2)C=C1 6585045 INLMPVDXNAZVHN-UHFFFAOYSA-N 193.227 1.026 30 1 ADEF C=C(C)[C@@]12CC[C@@]3(C)O[C@@H]3[C@@H]1O2 100781372 CJWLGOWMMDDXLV-RGOKHQFPSA-N 166.220 1.651 30 1 ADEF endogenous,in-man N#C[C-]1C(=O)c2ccccc2C1=O 169319898 WARVBPNTUVSBRJ-UHFFFAOYSA-N 170.147 1.164 30 1 ADEF C=CC[C@@H]1C(=O)C=C(CCC)[C@H]1O 2356790013 DZRLRORLYAUMSE-MWLCHTKSSA-N 180.247 1.849 30 1 ADEF CCCCOC(=O)[C@@]1(C)C=CC=[N+]1[O-] 28570026 RXCQDKYOQUPQPL-SNVBAGLBSA-N 197.234 1.239 30 1 ADEF CNC[C@@H](O)/C=C(\CC(C)C)C(C)=O 96178210 LXNXQPDFBZLRGF-RUYJGKKWSA-N 199.294 1.128 30 1 ADEF CCC=CC1=C(C)C(=O)[C@H](O)O1 2356567180 LAZCVLCDZFXOGY-SECBINFHSA-N 168.192 1.144 30 1 ADEF C=C(C)CCC/C(=C\C(=O)O)C(=O)O 13479492 UNWPWVUCTVWSSA-SOFGYWHQSA-N 198.218 1.828 30 1 ADEF in-vivo CC(=O)[C@H](C)CC#CCN1CCCC1 27882452 FFWLTEFDRQBMQC-LLVKDONJSA-N 193.290 1.701 30 1 ADEF in-vivo C=CC[C@@H]1C(=O)C=C(CCC)[C@@H]1O 2356790012 DZRLRORLYAUMSE-KOLCDFICSA-N 180.247 1.849 30 1 ADEF CS[C@H](C)/C(C)=N\O 100076437 WDQAHRJGGIAFLZ-WEWOIACBSA-N 133.216 1.588 30 1 ADEF in-vitro COP(=O)(OC)[C@@H]1O[C@@H]1C 14592652 KEYXULRGGXPFJJ-UHNVWZDZSA-N 166.113 1.217 30 1 ADEF C=CC[S@@](=O)C/C=C/S 100032637 HSVQDVSVQIMRSS-NWALNABHSA-N 162.279 1.365 30 1 ADEF in-vivo C=Nc1cc2ocnc2[nH]1 2356283941 HMUOKGOCRDRLRM-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF C[C@H](/C=N/O)CC#CCN1CCCC1 27875637 AVBRLEVRCOCAPV-OCUQMRJBSA-N 194.278 1.572 30 1 ADEF in-vivo C=CCOC(=O)C(=O)/C=C/C(C)(C)C 95784318 DHFBZIZTMXULAG-VOTSOKGWSA-N 196.246 1.887 30 1 ADEF CC(=O)C=C(C)OC(C)=O 2356732954 LBQVXEZJUOFPFA-UHFFFAOYSA-N 142.154 1.042 30 1 ADEF O=CCCSC(=O)CCS 12504492 LHLHVBHXBHTTIV-UHFFFAOYSA-N 178.278 1.155 30 1 ADEF in-vivo CC#CC#CC#C/C=C/COC 238733739 PZLZEXRSLQTBJE-MDZDMXLPSA-N 158.200 1.219 30 1 ADEF C=Nc1ccc2no[nH]c1-2 2356284028 LIUZQXKBGQYEFY-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF CN1C=CN(CCCC#N)/C1=C/N=O 209127133 FURNJQVUBPTZNP-CMDGGOBGSA-N 192.222 1.574 30 1 ADEF CN(c1ccc(C#N)cc1)N(O)N=O 35822653 UYJMWIBVQVHWEF-UHFFFAOYSA-N 192.178 1.282 30 1 ADEF CC#CC#CC#C/C=C\C=C\CCO 214602643 PBVAKBKSUPEGQB-QNRZBPGKSA-N 184.238 1.511 30 1 ADEF C=CC[C@H]1C(=O)C=C(CCC)[C@H]1O 2356790011 DZRLRORLYAUMSE-GXSJLCMTSA-N 180.247 1.849 30 1 ADEF C[C@H](CS)C(=O)NCc1ccco1 103237324 WVXZUVCRXLWADY-SSDOTTSWSA-N 199.275 1.462 30 1 ADEF CC=NOC(=O)C(F)(F)F 2356817484 DLKMOEAULBQPLJ-UHFFFAOYSA-N 155.075 1.098 30 1 ADEF CCCC(=NO)C(C)=NO 2356478096 RSEYNCRBFVVSDY-UHFFFAOYSA-N 144.174 1.467 30 1 ADEF C=CC=C1C(=O)C(O)=C2C=CCO[C@H]12 2356616668 CCVQPAZRNPBPPA-LLVKDONJSA-N 190.198 1.449 30 1 ADEF C#CCN(C)CC(=C)c1ccco1 299844564 GJVKGKSWYLQQHZ-UHFFFAOYSA-N 175.231 1.858 30 1 ADEF C=C[C@@](C)(O)COC(=O)C(=C)C 207124888 HMZNSXWPQGXPRD-SECBINFHSA-N 170.208 1.043 30 1 ADEF CC(=O)/C=C/[C@]1(C(C)C)CCC(=O)O1 85948003 UMPZPEUPSIHDQY-DUMNWFOQSA-N 196.246 1.863 30 1 ADEF CCC1=C2C(=O)ON=C2CC(C)(C)O1 1772582274 ZCTLUVLMJKGGEV-UHFFFAOYSA-N 195.218 1.762 30 1 ADEF C=C1C[C@]2(C)[C@H](O)CCC(=C)[C@H]2C1=O 2356584536 GXBYKIQHQTVIJN-JFGNBEQYSA-N 192.258 1.849 30 1 ADEF C=C(C)OCOCCOC 1636242 BEJVAKJWTGFTIW-UHFFFAOYSA-N 146.186 1.157 30 1 ADEF CC#Cc1nc2cc(OC)ncc2[nH]1 587953450 LNXHFQWSBBQIPX-UHFFFAOYSA-N 187.202 1.338 30 1 ADEF CC(=O)C=C(C)CC(C)(C)O 2356753328 OAHJSCYHJQJALB-UHFFFAOYSA-N 156.225 1.683 30 1 ADEF C/N=C(\C)Nc1cccc(CN)c1 13780463 NTATXNKJNSAJKV-UHFFFAOYSA-N 177.251 1.605 30 1 ADEF Cc1ccc([C@]2(C)O[C@@H]2C)oc1=O 14592415 YMQOWBARIGEIMW-GMSGAONNSA-N 180.203 1.582 30 1 ADEF CC(C)C1=C(O)C(=O)[C@](C)(O)CC1 13334138 PUQVGCRZEYMXOC-SNVBAGLBSA-N 184.235 1.568 30 1 ADEF N#Cc1c(N)[nH]c(-c2ccccc2)c1O 957942105 CYPCHFOYNIYKSP-UHFFFAOYSA-N 199.213 1.841 30 1 ADEF C[C@]1([C@H]2CC[C@]3(C)O[C@H]3C2)CO1 105033618 RBHIUNHSNSQJNG-AATLWQCWSA-N 168.236 1.733 30 1 ADEF CCCC1=C(C=CC(=O)O)C(=O)CO1 2356454756 WSFWBZJRQNTKQQ-UHFFFAOYSA-N 196.202 1.281 30 1 ADEF CCCCN1C=C(C(C)=O)C(=O)CC1 61942765 GFGKHQZAUIXHHT-UHFFFAOYSA-N 195.262 1.534 30 3 ADEF C=C1[C@H]2[C@@H](CO)C[C@H]([C@@H]2OC)C1(C)C 85546592 UZFSQUKFFLHMMM-ZNSHCXBVSA-N 196.290 1.842 30 1 ADEF biogenic,in-vitro CC=C1OC(C)=C(O)C1=O 2356339973 CWXWDRXNERDGHE-UHFFFAOYSA-N 140.138 1.279 30 1 ADEF C=Nc1ccc2ocnn12 2356503528 KVVYPLHACVCGRJ-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C=C[C@]1(O)CC[C@@H](O)C(C)(C)C1 2356803817 XLRJMFXKCUDJDZ-SCZZXKLOSA-N 170.252 1.475 30 1 ADEF C#CCCC[C@H]1CCNC[C@@H]1C(=O)O 653730841 JIYMQWMOFGEMME-UWVGGRQHSA-N 195.262 1.100 30 1 ADEF C/C=C\C#CC#C/C=C\C=C/CO 215878829 NOUPECCRGPYHGL-JGFRUSCUSA-N 172.227 1.674 30 1 ADEF O=C1C[C@@H]2C[C@H](C[C@]3(CO3)C2)[C@@H]1F 195525166 WLRJSFXNNIUPSO-MBLNEYKQSA-N 184.210 1.483 30 1 ADEF CC=CC#CC#CCCCOC(C)=O 2356498284 POFUIXIUNQEQNM-UHFFFAOYSA-N 190.242 1.913 30 1 ADEF CC(C)O/N=C\[C@@H]1CCCN1C 28396032 WXNQQIBQWFDHNB-CBFJXKFUSA-N 170.256 1.491 30 1 ADEF COC(=O)c1ccc([C@H]2O[C@@H]2C)cn1 140508539 DLDOQXDHLFJKLM-MUWHJKNJSA-N 193.202 1.328 30 1 ADEF C[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@@H]2C=CC1=O 2356336752 MOWVWDROAUDHNC-ODXREFDESA-N 194.230 1.329 30 1 ADEF CC=CC#CC#CCCCO 2356378511 MOCQCNVQYOZNTO-UHFFFAOYSA-N 148.205 1.342 30 1 ADEF CC=CC(=O)C[C@H]1C[C@@H](O)CCO1 2356695790 XAUNHJUQNVIPMK-UWVGGRQHSA-N 184.235 1.062 30 1 ADEF CCCC[C@H](/C=N/N=C(N)N)CC 5553483 IDUSNDRYJFQNAP-LQGZHCLWSA-N 184.287 1.462 30 1 ADEF C=C1C(=O)O[C@@H]2CCCC[C@@H]3O[C@H]3[C@@H]12 263602104 LWGBAWDTNWXWGZ-XFWSIPNHSA-N 194.230 1.426 30 1 ADEF C=Nc1cc2oncc2[nH]1 2356284369 YJDAENMGZHDWLL-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CC(=O)O[C@H]1C=CC(=O)[C@@H](C)C[C@H]1C 5809917 FJGQPWPVHHSYPI-RNSXUZJQSA-N 196.246 1.719 30 1 ADEF C=CC=CC#CC#CC#CC=CCO 2356671106 OHERCADPJNOCBH-UHFFFAOYSA-N 182.222 1.287 30 1 ADEF C=C[C@H](O)C/C=C\[C@H](O)/C=C\CC 535384651 FYXKYWVJJJIYHK-LTDYJRMZSA-N 182.263 1.807 30 1 ADEF in-vitro C=C[C@@H](O)CC=C[C@H](O)C=CCC 2356342918 FYXKYWVJJJIYHK-GHMZBOCLSA-N 182.263 1.807 30 1 ADEF C[S+](C)CC(=O)Nc1ccccc1 217935698 PMJBFDGKIXUYSA-UHFFFAOYSA-O 196.295 1.503 30 1 ADEF C/C=N/OC[C@@H]1CCCN1C 38149280 QTLXSRJGECVFKB-FVKOELHVSA-N 156.229 1.103 30 1 ADEF CC=CC=CC(=O)[C@H](C)[C@H](O)CCO 2356440354 YRJHHSKWIOOQGS-GXSJLCMTSA-N 198.262 1.067 30 1 ADEF C=CC(=O)c1ccc2n1CCC2 95620540 WDGGKRGJJOBJCZ-UHFFFAOYSA-N 161.204 1.803 30 1 ADEF endogenous,in-man C[C@H]1CC(=O)C2=C1CCCN2 100783298 VLZZXKFOOXABOV-LURJTMIESA-N 151.209 1.233 30 1 ADEF endogenous,in-man CC=CC1=C(C[C@@H]2O[C@H]2C)COC1=O 2356719150 PFFWZSSMEHECNX-XVKPBYJWSA-N 194.230 1.593 30 1 ADEF CO/N=C(\C)[C@H](C)CC#CCN(C)C 27892131 NTTPSZULKXAEFZ-PJSNMCHCSA-N 196.294 1.600 30 1 ADEF C=C[C@@H](O)CC(=O)C=CC 2356520577 RNIXTGUNKVVQPA-SSDOTTSWSA-N 140.182 1.069 30 1 ADEF CC(O)=C1CC(=O)C2=C1CCCN2 2356559425 BJPWZQDKNZJLFC-UHFFFAOYSA-N 179.219 1.429 30 1 ADEF CC=C1C=C[C@@H]2N(O)CC[C@@H]3O[C@]132 2356723061 XNWMFQMNRHJEBS-GUBZILKMSA-N 179.219 1.104 30 1 ADEF C[C@@H]1SC=C(O)[C@@H]1S 100828530 BEYGIIYBQRJTSW-WVZVXSGGSA-N 148.252 1.820 30 1 ADEF endogenous,in-man CC(=O)C1=CO[C@@H]2OC[C@@H]3C=C[C@@H]1[C@@H]23 2356705219 AUESUYJPCHXDDH-UUTMEEIUSA-N 192.214 1.264 30 1 ADEF C=CC[C@H]1C(=O)O[C@H]2CCC[C@@H]21 26745660 WWRICQDSYZBXSH-HLTSFMKQSA-N 166.220 1.904 30 1 ADEF C/C(=N\O)C(=O)c1ccoc1 238752439 RKWOAJOHFFKQMZ-VMPITWQZSA-N 153.137 1.312 30 1 ADEF CC#Cc1nc2cc3cn[nH]c3cc2[nH]1 587953401 KBOZYNGOYGKOMZ-UHFFFAOYSA-N 196.213 1.811 30 1 ADEF CCCC#CC#CC=CCOC(C)=O 2356493951 MBPOFHHSNKUQAY-UHFFFAOYSA-N 190.242 1.913 30 1 ADEF C=Nc1cc2occn2n1 2356353053 HEVHFGCAHDHWIF-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C=Nc1noc2cccn12 2356449238 GNELBMCIEAPNPT-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF COC(=O)CCCCC#CCCCO 40953656 GTGMOCFSIDYYKE-UHFFFAOYSA-N 198.262 1.496 30 1 ADEF O=C(CCNc1ccc(F)cc1)NO 1857633524 VYWUWPNYWVIXLF-UHFFFAOYSA-N 198.197 1.133 30 1 ADEF CC(=O)C1=C(O)C[C@@H](C)N=C1C 2356873345 ZELAHELKVPWAMH-RXMQYKEDSA-N 167.208 1.641 30 1 ADEF CC(C)OC(=O)[C@]1(C)C[C@@H](C)C=[N+]1[O-] 28958461 IWJAETZEHXVSCR-SCZZXKLOSA-N 199.250 1.318 30 1 ADEF Cc1ccc(/C(O)=C/C(=O)C(=O)O)o1 101028544 IFCDFCLRFKOORL-XQRVVYSFSA-N 196.158 1.141 30 1 ADEF CC#CC#CC#CC=C[C@H](O)CC 2356507442 ANIGIRFDJFSBKE-GFCCVEGCSA-N 172.227 1.344 30 1 ADEF C[C@@H]1CCCC(=N/O)/C1=N\O 14591010 KVMQRKQPHOCZHY-ZHMFRZFSSA-N 156.185 1.467 30 1 ADEF N#CC(=O)c1c[nH]c2cccc(O)c12 2356340260 KVUDODPZCDAFRS-UHFFFAOYSA-N 186.170 1.580 30 1 ADEF C#CC#CC=C1CCCO1 2356523807 GBZVRGRJVDGXNF-UHFFFAOYSA-N 132.162 1.317 30 1 ADEF C[C@H]1O[C@@]1(C)/C=C/[C@H]1OC1(C)C 5211540 AJXYQJKBNYBUFD-XWBFIUNOSA-N 168.236 1.897 30 1 ADEF C=CCOCN1C=CN(C)/C1=C\N=O 138387808 KKEPOKTYQBCZRG-VQHVLOKHSA-N 195.222 1.430 30 1 ADEF CC#CC#CC#C/C=C\C=C/CCCO 205313279 WWKACWAQDXLZAV-XESWYYRISA-N 198.265 1.901 30 1 ADEF CC=CC(=O)CCC 2356285855 TXVAOITYBBWKMG-UHFFFAOYSA-N 112.172 1.932 30 1 ADEF CC=CC=C1C=CC2=C1C(=O)CCN2 2356478523 HKLWUXDZILHGOB-UHFFFAOYSA-N 187.242 1.875 30 1 ADEF C=Nc1con2nccc12 2356284287 VLNNCOSIWPDDBH-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C#CC#CC=CC=CC=CCCO 2356490045 UQJILXQELDHLQZ-UHFFFAOYSA-N 172.227 1.674 30 1 ADEF CC1(C)C(=O)[C@]2(C#N)CC[C@H]1C2 1862680 HHIRPLGIOGJKJP-OIBJUYFYSA-N 163.220 1.905 30 1 ADEF CC(C)C(=O)OC1=CC(=O)CCC1 28263926 MLGWSWNDNKNULL-UHFFFAOYSA-N 182.219 1.823 30 1 ADEF OC1=N[C@@H](S)N=C2CCCC[C@@H]12 4668601 TXFJFIHZSQEPNC-XRGYYRRGSA-N 184.264 1.801 30 1 ADEF C=C1[C@H]2C[C@@H](O)[C@]1(C)OC[C@@H]2C 33831788 QZYDNGSONZSLGW-BEYHFKMWSA-N 168.236 1.348 30 1 ADEF biogenic,in-vitro N#CC1CC2(C1)OCCS2 1620135 KOJQBTJIEPIWHG-UHFFFAOYSA-N 155.222 1.380 30 1 ADEF O=C(O)C(=O)/C=C(\O)c1ccccc1 100763665 QXZSEJLYYQDPRN-VURMDHGXSA-N 192.170 1.239 30 1 ADEF C[C@@H]1C(=O)C=CC2=CC(=O)C=C[C@@]21C 653767911 OHUVEMAEPNSRDJ-PRHODGIISA-N 188.226 1.833 30 1 ADEF C=Nc1cc2n[nH]cc2o1 2356284184 RFHVJUPWXLPGLY-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF C=C1C(=O)C[C@@]23CCC[C@@]12C[C@@H](O)C3 5600829 IZGISEADGNHGAL-ZMLRMANQSA-N 192.258 1.827 30 1 ADEF OCCO/N=C\c1ccc(Cl)cc1 169332827 HSMXANLGQKKSHE-XFFZJAGNSA-N 199.637 1.683 30 1 ADEF C[C@@H](C=O)C[C@@H]1C=CC(=O)[C@@H](C)O1 40488741 XDKBMWPZDXEOPE-HLTSFMKQSA-N 182.219 1.124 30 1 ADEF C=C(C)[C@H]1CC[C@H](C(=O)O)[C@H](O)C1 64624276 MYINPIFJBYJQKQ-XHNCKOQMSA-N 184.235 1.424 30 1 ADEF in-vitro C#Cc1nccn1C#Cc1ccccc1 72175346 WYRZZAXVYSUELY-UHFFFAOYSA-N 192.221 1.722 30 1 ADEF C=C[C@H](O)CC#C[C@@H](O)/C=C/CC 535384720 PGQGHRFGAAUNBD-BZCKNUJPSA-N 180.247 1.254 30 1 ADEF in-vitro CC=CC=CC#CC=CCO 2356671459 AFKFCQJXPWXBRZ-UHFFFAOYSA-N 148.205 1.671 30 1 ADEF C[N+](C)(CC(=O)O)Cc1ccccc1 40440113 FHDVHTIIXDUGQM-UHFFFAOYSA-O 194.254 1.348 30 1 ADEF C[C@H]1OC2(CCN(C)CC2)C/C1=N/O 13741165 AOLIHOHUBWJEAX-IDTVXWRCSA-N 198.266 1.090 30 1 ADEF CCCC#CC=CC(=O)OC 2356408319 BWMLVTMAQHFSGP-UHFFFAOYSA-N 152.193 1.519 30 1 ADEF CC(=O)C=C[C@@H]1[C@@H](C)[C@H]1C(C)=O 2356456341 ADNDAPRXIIPWCD-QNSHHTMESA-N 166.220 1.603 30 1 ADEF CCCC#CC#CC=CC(=O)OCC 2356587898 BLIFDCIGQUNZIQ-UHFFFAOYSA-N 190.242 1.913 30 1 ADEF C[S+](C)CCc1ccc(O)c(O)c1 6068400 QYURSGKFIBDTMW-UHFFFAOYSA-O 199.295 1.518 30 1 ADEF C=C(C)[C@]12CC[C@@]3(C)O[C@@H]3[C@@H]1O2 100781374 CJWLGOWMMDDXLV-UTINFBMNSA-N 166.220 1.651 30 1 ADEF endogenous,in-man C=CC(C)=CC(=O)[C@H]1OC1(C)C 2356682837 WGGQYUXIMMTBNK-SECBINFHSA-N 166.220 1.865 30 1 ADEF COC/C(=N/O)c1ccc(OC)cc1 72180406 QLBNZUUHTMFNCP-KHPPLWFESA-N 195.218 1.520 30 1 ADEF C=CCC[C@H]1CCNC[C@@H]1C(=O)O 653729599 QMCAREWCPCREDG-IUCAKERBSA-N 183.251 1.263 30 1 ADEF C/[N+]([O-])=C1\CCc2ccccc21 1857773461 GAVCNHJHEVSYGF-KHPPLWFESA-N 161.204 1.562 30 1 ADEF CCC[C@H]1O[C@@H]1c1cccc(=O)o1 146355611 JMJXBWVQZRFIHZ-XCBNKYQSSA-N 180.203 1.880 30 1 ADEF N#CC[C@@H]1CS1 5157244 BKIZJNMVTRYGSW-SCSAIBSYSA-N 99.158 1.015 30 1 ADEF endogenous,in-man C[C@H](C=O)C[C@@H]1C=CC(=O)[C@H](C)O1 27312741 XDKBMWPZDXEOPE-CIUDSAMLSA-N 182.219 1.124 30 1 ADEF CCNC(=O)Oc1ccc(C#N)cc1 103166780 KNWFOTZXFDZHFF-UHFFFAOYSA-N 190.202 1.667 30 1 ADEF C=Nc1cn2nccc2o1 2356298618 OREMSVPRURXBDE-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C=C[C@H](C#N)OC(=O)CC 103276692 DOSSBQVDQUEONJ-ZCFIWIBFSA-N 139.154 1.018 30 1 ADEF CCN1CCC=C(/C(C#N)=N/OC)C1 27637498 UXBZPJBFFQFAKH-ZRDIBKRKSA-N 193.250 1.164 30 1 ADEF CN(N=O)c1ccc(C#N)cc1 4823244 MDJUKCDPXOEHGA-UHFFFAOYSA-N 161.164 1.676 30 1 ADEF C[C@@]1([C@H]2CC=C(/C=N/O)CC2)CO1 26835510 MKFJCXDVWMRZMV-SYOAYPNSSA-N 181.235 1.962 30 1 ADEF C=C(CN(C)N)c1ccc(F)cc1 95617296 QXOVIXMFLUOVFU-UHFFFAOYSA-N 180.226 1.644 30 1 ADEF C=CC(C)(C)[C@H](O)C=C(CC)CO 2356331575 KJYOYOXKOGEYGF-SNVBAGLBSA-N 184.279 1.888 30 1 ADEF CO/N=C(\F)C12CCN(CC1)C2 27426875 JCXVTXBMKLLPAU-YFHOEESVSA-N 172.203 1.012 30 1 ADEF CC=CC(=O)C[C@H]1C[C@H](O)CCO1 2356695792 XAUNHJUQNVIPMK-ZJUUUORDSA-N 184.235 1.062 30 1 ADEF C#CCN/N=C/Cc1ccccc1C 44386660 JVTNSCCCDQOGEJ-GXDHUFHOSA-N 186.258 1.746 30 1 ADEF CC[C@@H](C)N=CC=S 2356576263 ULYIOCIIUOQSIP-ZCFIWIBFSA-N 129.228 1.855 30 1 ADEF C=C[C@@H]1O[C@H]1C=CC#CC#CC#CC 2356780562 ZJMXHGIVVFPAJY-STQMWFEESA-N 182.222 1.526 30 1 ADEF C=C(CCCCC(=O)O)C(=C)C(=O)O 95626011 CLAQTYSICSOFAV-UHFFFAOYSA-N 198.218 1.828 30 1 ADEF in-man C=CC=C[C@H]1O[C@@H]1C#CC#CC#CC 2356387478 UUGAHEAZAKEJPV-CHWSQXEVSA-N 182.222 1.526 30 1 ADEF C=Nc1onc2cc[nH]c12 2356505355 BSAMPIRMIQKQIV-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF C=C1C[C@@H](c2ccccn2)OC1=O 653901876 XHOOQYQXKWTETL-VIFPVBQESA-N 175.187 1.626 30 1 ADEF N[C@H](c1ccccc1)[P+](=O)O 33938835 JPPYOUINBKOEFP-ZETCQYMHSA-O 170.128 1.379 30 1 ADEF in-vivo C=C1C(=O)O[C@H]2CCCC[C@@H]3O[C@@H]3[C@@H]12 1557771 LWGBAWDTNWXWGZ-XKNYDFJKSA-N 194.230 1.426 30 1 ADEF C=Nc1ncc2co[nH]c1-2 2356283962 IJNFGXAUDOMPTK-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF CO/N=C/[C@H](C)CC#CCN(C)C 27881253 UEMQRYWEVFSZSB-OYVNLZQHSA-N 182.267 1.210 30 1 ADEF O=C1CCC2=C1[C@@H]1CCCO[C@@H]1OC2 2356715564 LIJAYNVPQZPTBX-GZMMTYOYSA-N 194.230 1.429 30 1 ADEF O/N=C/C1=COCCC1 26840320 MILPVQCNAZHYJF-QPJJXVBHSA-N 127.143 1.141 30 1 ADEF CC#C/C=C1/C=C[C@@]2(CCCO2)O1 95909918 VMCZMVDAZBWPGJ-GULOHRGCSA-N 176.215 1.987 30 1 ADEF biogenic,in-vitro C#CCN(C)CC(=C)c1cccnc1 299844520 CKWQTBVBPSPBDR-UHFFFAOYSA-N 186.258 1.660 30 1 ADEF CC(C)O/N=C/[C@@H]1CCCN1C 28393931 WXNQQIBQWFDHNB-HZAKCSEPSA-N 170.256 1.491 30 1 ADEF CCOC(=O)[C@@]1(CC)[C@@H](C)CC=[N+]1[O-] 28655020 RQZSZTLSBGIPKL-WCBMZHEXSA-N 199.250 1.319 30 1 ADEF C=CC=CC#CC#CC#CC 2356488598 TWDNHYHSCMSARQ-UHFFFAOYSA-N 140.185 1.759 30 1 ADEF CON=C1C[C@@H]2CC[C@@H](C1)N2C 100876644 RLKNBBVRNYWBCS-IUCAKERBSA-N 168.240 1.245 30 1 ADEF CC(=O)C=CC=C(C)C(=O)O 2356450784 JGBAVQBLUTYORM-UHFFFAOYSA-N 154.165 1.163 30 1 ADEF CC1(C)CC([C@@H]2OC2(C)C)=CC(=O)N1 1857629478 ZGWQERWNRFFISU-VIFPVBQESA-N 195.262 1.389 30 1 ADEF CN=Cc1ccc2c(c1)OCO2 2356865602 VKOWSAAXBQIQFU-UHFFFAOYSA-N 163.176 1.464 30 1 ADEF C#CCN/N=C/Cc1cccc(C)c1 45484219 XEUVVDUEUUSLEW-NTEUORMPSA-N 186.258 1.746 30 1 ADEF CC(C)(C)O/N=C1\CN2CC[C@@H]1C2 27895618 FYDIZBUKDQGSSD-ITCPUHJZSA-N 182.267 1.493 30 1 ADEF CCCOC(=O)[C@]1(C)[C@@H](C)CC=[N+]1[O-] 28958599 ANMNZGHWNIBFIS-WPRPVWTQSA-N 199.250 1.319 30 1 ADEF CC(=O)C=C[C@@H]1[C@H](C)[C@@]1(C)C(C)=O 2356721183 XCRDXWBECXOVPH-GDPRMGEGSA-N 180.247 1.993 30 1 ADEF C=C[C@]1(O)CC[C@H](O)C(C)(C)C1 2356803819 XLRJMFXKCUDJDZ-WPRPVWTQSA-N 170.252 1.475 30 1 ADEF C=C1C(=O)O[C@H]2CCC[C@H]1C2 1557635 IBKGNDUNKWUQHP-YUMQZZPRSA-N 152.193 1.658 30 1 ADEF C=C1C(=O)[C@@]2(C(=O)O)CC[C@@H]1C2(C)C 28393610 BMDHETSUHCDKPH-WRWORJQWSA-N 194.230 1.633 30 1 ADEF C=C[C@H]1CC[C@@H](O)C(C)(C)O1 59587014 FDINMFGQKGXJQP-JGVFFNPUSA-N 156.225 1.491 30 1 ADEF biogenic,in-vitro CC[C@H](C)OC(=O)[C@@]1(C)C=CC=[N+]1[O-] 28570030 WYZXGGZTXHFAKT-WCBMZHEXSA-N 197.234 1.238 30 1 ADEF C#CC#CCCCC=CC#CCO 2356695517 KBPNSEQWMFVZMD-UHFFFAOYSA-N 172.227 1.345 30 1 ADEF C=C[C@](C)(O)CCC=C(C)C(N)=O 2356710944 ZSFBNUBMKXAEFD-JTQLQIEISA-N 183.251 1.135 30 1 ADEF N#Cc1ccc(Cn2nccn2)cc1 72182497 PEQDQPUZCDXHQI-UHFFFAOYSA-N 184.202 1.198 30 1 ADEF C#CCN(C)[C@H](CF)CC(C)C 95589935 DJVLAACQKVGQRM-JTQLQIEISA-N 171.259 1.936 30 1 ADEF C[C@@H]1O[C@H]1c1nc2ccc(C#N)cc2[nH]1 586917017 JWYYEPINFJXIOM-QUBYGPBYSA-N 199.213 1.894 30 1 ADEF O=C(O)CCO/N=C/C1CCCC1 29222052 GCEGJPXHZNURRK-JXMROGBWSA-N 185.223 1.654 30 1 ADEF CCC(=O)C=CC(C)=O 2356575039 YTVSAHBJOWKZHT-UHFFFAOYSA-N 126.155 1.111 30 1 ADEF C[C@H]1C(=O)c2ccccc2N[C@H]1C=O 535384539 SCQLRZALMKIURJ-XCBNKYQSSA-N 189.214 1.498 30 1 ADEF in-vitro C=C1C[C@H](c2ccccn2)OC1=O 653901875 XHOOQYQXKWTETL-SECBINFHSA-N 175.187 1.626 30 1 ADEF CC=CC(=O)c1cc(O)ccc1O 2356418713 TVMDIMUXIMGXSL-UHFFFAOYSA-N 178.187 1.857 30 1 ADEF CC(C)(O)C1=C[C@H]2O[C@@]2(C)CC1 211629306 HOKBNIXMVJUWKV-SCZZXKLOSA-N 168.236 1.635 30 1 ADEF CCCC(=N\O)/C(C)=N\O 14438497 RSEYNCRBFVVSDY-CGXWXWIYSA-N 144.174 1.467 30 1 ADEF NC(=O)N=C1CCC2[C@H]3CCC[C@H]2C13 377841275 GVRCKZPGAMWKPM-FATLICPNSA-N 192.262 1.962 30 1 ADEF CCCC#CC#CC=CCO 2356430436 UVYOXYJPADNJRE-UHFFFAOYSA-N 148.205 1.342 30 1 ADEF CC(=O)C=CNC(C)(C)C 2356320910 XKJCOKCJVCRUCC-UHFFFAOYSA-N 141.214 1.477 30 1 ADEF C=C[C@H]1O[C@H]1/C=C\C#CC#CC#CC 14677235 ZJMXHGIVVFPAJY-OBXXYZRDSA-N 182.222 1.526 30 1 ADEF C[C@H]1C(=O)C=CC2=CC(=O)C=C[C@@]21C 653769979 OHUVEMAEPNSRDJ-QPUJVOFHSA-N 188.226 1.833 30 1 ADEF C=Nc1nc2c[nH]cc2o1 2356283546 QYGJPYOXAJTYCM-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF C=CCC[C@@H]1C=C([C@@H](O)CC)C(=O)O1 2356825962 HGZDGKOKKUFJII-SCZZXKLOSA-N 196.246 1.575 30 1 ADEF C=CCCC/C=C/C(=O)NCC(=O)O 1561528253 XUOFUOHNFITKNA-VOTSOKGWSA-N 197.234 1.100 30 1 ADEF C=Nc1o[nH]c2ccnc1-2 2356284059 MALWNFBOMWPZHV-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF C=C1C[C@H](C)CC(=O)O1 29208242 HFBGMHKUPOMHPT-YFKPBYRVSA-N 126.155 1.473 30 1 ADEF CCCC#CC#C/C=C\C(=O)OCC 34061110 BLIFDCIGQUNZIQ-KHPPLWFESA-N 190.242 1.913 30 1 ADEF C=C(CNNC)c1ccc(F)cc1 19172469 WQJDOQJOHFGDMA-UHFFFAOYSA-N 180.226 1.563 30 1 ADEF C=C1C(=O)O[C@@]2(C)[C@H]1[C@@H]1CC[C@@H]2C1 105356266 SDEVQQAGBWZTRK-TURQNECASA-N 178.231 1.904 30 1 ADEF CC#CC#CC#CC=C[C@H]1CCCO1 2356627939 AUFVCWBXKLTXEO-ZDUSSCGKSA-N 184.238 1.752 30 1 ADEF CC=CC#CC#CC#CC=C[C@@H]1CO1 2356661787 POQSPBWTSFABAV-CYBMUJFWSA-N 182.222 1.528 30 1 ADEF CC#CC#CC#C/C=C\[C@H]1CC=CO1 13480071 IILULJQHPCSNET-KJJQSCHISA-N 182.222 1.875 30 1 ADEF CCCCC1=C(C)C(=O)[C@@](C)(N)C1=O 2356765870 UQRSYVCLSGPJKJ-LLVKDONJSA-N 195.262 1.362 30 1 ADEF CCO[C@H]1CC=C(/C=N/O)CC1 26850098 WCSWAXGMXOQQAJ-HZAKCSEPSA-N 169.224 1.962 30 1 ADEF CC(C)=CC#CC1=CC(=O)OC1 13403278 RDAVHQFPWURCTN-UHFFFAOYSA-N 162.188 1.439 30 1 ADEF C#Cc1cncc([C@@H]2C[C@@H]3CC[C@@H]2N3)c1 100056385 LHXSTKICBBCVNX-AVGNSLFASA-N 198.269 1.671 30 1 ADEF C[C@H]1S[C@@H]1CCC#N 2356345577 VGUVAIHCTGFLCF-PHDIDXHHSA-N 127.212 1.794 30 1 ADEF CC(=O)/C([N+]#N)=C(\O)N(C)CCC#N 5601658 CYEQKJFEFACFAD-UHFFFAOYSA-O 195.202 1.001 30 1 ADEF O=C1C[C@@H]2C[C@H](C[C@]3(CO3)C2)[C@H]1F 195525165 WLRJSFXNNIUPSO-WDQPUEAGSA-N 184.210 1.483 30 1 ADEF CCN(C)CCC#Cc1cccnc1 13589044 DGPGTYZUJIIMAU-UHFFFAOYSA-N 188.274 1.775 30 1 ADEF in-vivo CN1C=CC(=C2C=CC(=O)C=C2)C=C1 205187609 JXVBLESYBMPMGJ-UHFFFAOYSA-N 185.226 1.951 30 1 ADEF C=Nc1nc2[nH]ccc2o1 2356283983 JGRPLERXSSKIKJ-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF C[S@@](=O)CCCCCCC#N 15122112 MVGLREOVTAENKK-NSHDSACASA-N 173.281 1.839 30 1 ADEF C=C[C@@H](C#N)OC(=O)CC 103276690 DOSSBQVDQUEONJ-LURJTMIESA-N 139.154 1.018 30 1 ADEF C=C[C@](C)(O)CCC=C(C)CO 2356519724 NSMIMJYEKVSYMT-JTQLQIEISA-N 170.252 1.642 30 1 ADEF C=Nc1cnc2co[nH]c1-2 2356582437 IADNGPCCTVEXIJ-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF C#CCN/N=C/Cc1ccccc1 40834659 LPULHSIMSHZCDG-JLHYYAGUSA-N 172.231 1.438 30 1 ADEF C#CCN(C)C(=C)c1ccc[nH]1 100936954 YVWDTYUECGGBEI-UHFFFAOYSA-N 160.220 1.550 30 1 ADEF C#CC#CC=C1C=C[C@]2(CCCO2)O1 2356420189 RFSSTSDINSLAQX-LBPRGKRZSA-N 186.210 1.600 30 1 ADEF C[C@]12CCC[C@@](C#N)(C1)OC2=O 102918195 IADFEOKSQIAMPI-IUCAKERBSA-N 165.192 1.386 30 1 ADEF N#C[C@@]1([N+](=O)[O-])C=C1c1ccccc1 5812127 NGUQLNHDVPXPRP-JTQLQIEISA-N 186.170 1.623 30 1 ADEF C=Nn1occ2ccnc1-2 2356634581 JTDHZBPYKXCDFN-UHFFFAOYSA-N 135.126 1.045 30 1 ADEF CC(=O)O[C@@H]1CC(=O)C=C(C(C)C)C1 14485613 WDBAEUGYJCJMES-NSHDSACASA-N 196.246 1.863 30 1 ADEF biogenic,in-vitro O=C(O)[C@H](S)c1ccc(F)cc1 34383571 XBXXJFSZYBFKQS-SSDOTTSWSA-N 186.207 1.881 30 1 ADEF C=C[C@H]1[C@@H](C)C(=O)O[C@H]1C(=C)C 85845351 RWPMUILWEWHZKN-VGMNWLOBSA-N 166.220 1.926 30 1 ADEF C=C1C(=O)[C@]2(C(=O)O)CC[C@H]1C2(C)C 28393604 BMDHETSUHCDKPH-HQJQHLMTSA-N 194.230 1.633 30 1 ADEF NC(=O)/C(O)=C/C(=O)C1CCCCC1 101510120 ZUDLXXHZFJFYJJ-TWGQIWQCSA-N 197.234 1.063 30 1 ADEF C=NC1=CC(=CCC(=O)OC)CC1 2356446089 XTDJDVMOQAXSTM-UHFFFAOYSA-N 179.219 1.854 30 1 ADEF C[C@H](C=O)C[C@@H]1C=CC(=O)[C@@H](C)O1 169318094 XDKBMWPZDXEOPE-YIZRAAEISA-N 182.219 1.124 30 1 ADEF O/N=C/C1=C[C@@H]2C=C[C@H]1CC2 28248501 CXWQOWJEKGODJQ-ZMNORWQDSA-N 149.193 1.969 30 1 ADEF C/C=C(C)/C(C)=N/O 29553273 BFTRXKSWPRFRFL-YTXTXJHMSA-N 113.160 1.803 30 1 ADEF C=C1CC([C@@H](N)N=O)C1 957756668 HDRMLYDYKIQUJG-LURJTMIESA-N 126.159 1.004 30 1 ADEF C=C1[C@H]2C[C@H](O)[C@@]1(C)OC[C@@H]2C 2356435884 QZYDNGSONZSLGW-LKEDHPFLSA-N 168.236 1.348 30 1 ADEF C/C=C/C(CC)=N/O 29052297 SYMJGHMYYIAQCZ-TWTPFVCWSA-N 113.160 1.803 30 1 ADEF CC(C)O/N=C1\CN2CC[C@H]1C2 13893295 ZFAMTDWBRCFPHP-VPOJCXOPSA-N 168.240 1.103 30 1 ADEF O/N=C/c1nc(-c2cccs2)no1 26257442 OXKFMTDZMXNUKY-XBXARRHUSA-N 195.203 1.606 30 1 ADEF COCC1=CC=C(/C=N/O)CC1 26846825 BFONOGQQEIGGGZ-UXBLZVDNSA-N 167.208 1.739 30 1 ADEF C1CC(O/N=C2\CN3CC[C@@H]2C3)C1 27901099 GRUCVBWUZVLLAP-IRXCETGXSA-N 180.251 1.247 30 1 ADEF CCC[n+]1cccc(/C=N/O)c1 40835899 GJWUXNHSHHZJPW-JXMROGBWSA-O 165.216 1.192 30 1 ADEF Fc1ccc(F)c(/N=C2/NCCO2)c1 103193567 RBJXTNJUVACAFY-UHFFFAOYSA-N 198.172 1.572 30 1 ADEF CCC/C(CC)=N\NC(N)=S 2178320131 JVGBGXPOUAHWOG-TWGQIWQCSA-N 173.285 1.386 30 1 ADEF C=Nc1ncc2[nH]occ1-2 2356451316 BJPMTBLMANITQB-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF C[C@@]1([C@@H]2CC=C(/C=N/O)CC2)CO1 26835513 MKFJCXDVWMRZMV-CZHASVRMSA-N 181.235 1.962 30 1 ADEF CN(C)C1CSC(C#N)SC1 39612619 COMXXTNNZDXDJB-UHFFFAOYSA-N 188.321 1.246 30 1 ADEF C=Nc1con2ccnc12 2356283891 GBSHMJNKZZQDBP-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C#CC#CC=C1C=C[C@@]2(CCCO2)O1 2356420188 RFSSTSDINSLAQX-GFCCVEGCSA-N 186.210 1.600 30 1 ADEF C=C/C=C1\C(=O)C(O)=C2C=CCO[C@@H]21 85637086 CCVQPAZRNPBPPA-TZOMUSMUSA-N 190.198 1.449 30 1 ADEF in-vitro CCOC(=O)/C=C/C(=O)C1CC1 1857599750 CWEQSAKYJHZLLF-AATRIKPKSA-N 168.192 1.085 30 1 ADEF C=Nc1onc2[nH]ccc12 2356315822 MLDLQSYUWJZLGF-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CC(C)=CCO/N=C1\CN2CC[C@@H]1C2 13780091 CDDIWPZUHAJMSE-PJSNMCHCSA-N 194.278 1.661 30 1 ADEF C=C1C[C@@]2(C)[C@H](C(=C)CC[C@H]2O)C1=O 2356584533 GXBYKIQHQTVIJN-CKYFFXLPSA-N 192.258 1.849 30 1 ADEF CC(=O)C=CNCc1ccccc1 2356767490 CQWWYPKMJPSBJK-UHFFFAOYSA-N 175.231 1.879 30 1 ADEF CC1=CC(=O)C[C@@H]2[C@H]1CC[C@@]2(C)O 299820072 CBVDBVCPOLDBAH-HBNTYKKESA-N 180.247 1.683 30 1 ADEF Nc1ccc2c(c1)S[C@@H](S)N2 45288119 WIAQCBUPOZWCAX-SSDOTTSWSA-N 184.289 2.000 30 1 ADEF CC[C@H](C)[C@@H](O)S 95618225 MRVKDGZLSALAIU-WHFBIAKZSA-N 120.217 1.281 30 1 ADEF endogenous,in-man C=C[C@@H](O)CC#C[C@H](O)C=CCC 2356343457 PGQGHRFGAAUNBD-GHMZBOCLSA-N 180.247 1.254 30 1 ADEF CC(=O)C1=C(O)S[C@H](C)C1=O 100842466 WVBPLRWJMNAOOS-SCSAIBSYSA-N 172.205 1.049 30 1 ADEF C=CCC[C@H]1C=C([C@H](O)CC)C(=O)O1 2356825963 HGZDGKOKKUFJII-WCBMZHEXSA-N 196.246 1.575 30 1 ADEF C[C@H](C=O)CC#CCN1CCCC1 27894004 ANFIYTWUBHBZCU-NSHDSACASA-N 179.263 1.311 30 1 ADEF C=C[C@](C)(O)CC=CC(C)(C)O 2356397668 QEOHJVNDENHRCH-JTQLQIEISA-N 170.252 1.641 30 1 ADEF CC1=C[C@H](C)C(=O)C(=O)C(C)=C1 957825111 GCLLLHSEPAKJRW-ZETCQYMHSA-N 164.204 1.667 30 1 ADEF C=CC=C[C@@H]1O[C@@H]1C#CC#CC#CC 2356387480 UUGAHEAZAKEJPV-QWHCGFSZSA-N 182.222 1.526 30 1 ADEF CC(=O)C(C=NC(C)C)=C(C)O 2356844580 NWWULJYZPKVSBK-UHFFFAOYSA-N 169.224 1.887 30 1 ADEF CC(=O)C=CC=CCC=CC(=O)O 2356874960 ZXLVBNBARMXEBG-UHFFFAOYSA-N 180.203 1.719 30 1 ADEF C=CC[C@@H](C=O)[C@H]1CCC[C@@H]1O 3872725 NEWBFDLFXDTFGD-AEJSXWLSSA-N 168.236 1.539 30 1 ADEF in-vivo C[C@@H](CC#CCN1CCCC1)CN=O 169721426 GMFWCDSZRLSMRO-NSHDSACASA-N 194.278 1.878 30 1 ADEF N#Cc1cnn2c1ncc1ccccc12 1772655152 JLKNLBOIXRQSPA-UHFFFAOYSA-N 194.197 1.754 30 1 ADEF CC1(C)O[C@H]1CC[C@](C)(O)[C@H]1CO1 2356721167 WNUGGHMAJKRDQE-XKSSXDPKSA-N 186.251 1.094 30 1 ADEF C=CC[C@@]1(C)C(=O)S[C@H](C)C1=O 13673305 XNZHCQXXXKENRB-HZGVNTEJSA-N 184.260 1.800 30 1 ADEF CC(C)OC(=O)[C@@]1(C)[C@@H](C)CC=[N+]1[O-] 28958445 UJITXAIHZBXPFU-WCBMZHEXSA-N 199.250 1.318 30 1 ADEF C/C=C\C#C/C=C1/CCC(=O)O1 231407398 NUPAKTQITFGCSA-CITLEARMSA-N 162.188 1.787 30 1 ADEF C=C(C)[C@@H](O)CC(C)=CCOC(C)=O 2356756291 OGANNGKBVXSWII-NSHDSACASA-N 198.262 1.823 30 1 ADEF N#CC(C#N)/N=N\c1ccc(O)cc1 169685027 SITMWOVIGUQVHK-SEYXRHQNSA-N 186.174 1.892 30 1 ADEF C#Cc1cncc([C@H]2C[C@H]3CC[C@@H]2N3)c1 28124135 LHXSTKICBBCVNX-UPJWGTAASA-N 198.269 1.671 30 1 ADEF CC#CC#C/C=C1/C=CCO1 238764175 OYXQMMCQXBIEGG-YFHOEESVSA-N 144.173 1.483 30 1 ADEF CC=CC#CC#CCCC(=O)OC 2356456150 SUBPZNAQAWTPJI-UHFFFAOYSA-N 176.215 1.523 30 1 ADEF C=C1N(C=O)C(C)(C)N(O)C1(C)C 1639008 VLJZUPMHYLYUJK-UHFFFAOYSA-N 184.239 1.178 30 1 ADEF CC(=O)[C@@H](C)CC#CCN1CCCC1 27882447 FFWLTEFDRQBMQC-NSHDSACASA-N 193.290 1.701 30 1 ADEF in-vivo N#Cc1ccc2c(c1)[C@H]1CNC[C@@H]2C1 28526638 LZJKYCFNHCYHCM-VHSXEESVSA-N 184.242 1.732 30 1 ADEF C=Nc1cc2cncn2o1 2356284017 KQVOPYCEJNYVKR-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF COC1=CC(=O)c2cnccc21 238788721 HUSZYTZIUXTOGL-UHFFFAOYSA-N 161.160 1.265 30 1 ADEF N#CCCC[C@H]1CS1 5157060 GWYOVZVXBRVBBE-LURJTMIESA-N 127.212 1.796 30 1 ADEF endogenous,in-man C=C/C=C/C#CC#C/C=C1\C=CC(=O)O1 238731320 ZRVWWEPRACQHSV-GMHKHPCXSA-N 196.205 1.732 30 1 ADEF C=C1CC(C)(C)CC(=O)O1 29208107 RLBQUVKJOWQCML-UHFFFAOYSA-N 140.182 1.863 30 1 ADEF CC#Cc1nc2cncc(C)c2[nH]1 587953819 SMTCNRKWKFBFBV-UHFFFAOYSA-N 171.203 1.638 30 1 ADEF CC/C(NO)=C1\C=CC(=O)C(OC)=C1 104026157 PYAVELCSUPZWTB-FPLPWBNLSA-N 195.218 1.299 30 3 ADEF COC[C@@H]1CCC=C1/C=N/O 26845845 KCEYFDATHGAWSY-MOIHINDBSA-N 155.197 1.429 30 1 ADEF O=C1C=C/C(=N/O)C(Cl)=C1 101201127 QICIMORRIZBBMK-VURMDHGXSA-N 157.556 1.078 30 1 ADEF C/C=C\C#CC[C@H]1CCC(=O)O1 14438794 QHKZTHGUDZNKEB-XADBCAIWSA-N 164.204 1.662 30 1 ADEF NCC#Cc1cnccc1-c1ccco1 1857537065 ZDBFFUPFHFIASN-UHFFFAOYSA-N 198.225 1.652 30 1 ADEF C=Nc1n[nH]c2ccoc12 2356389088 HBYNMQXNSZPPPV-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CCC1=C[C@H](O)CCC1=O 2356657897 XPMSNKCKSZRCNB-SSDOTTSWSA-N 140.182 1.047 30 1 ADEF C[C@]12CCC[C@](C#N)(C1)OC2=O 1617679 IADFEOKSQIAMPI-DTWKUNHWSA-N 165.192 1.386 30 1 ADEF C=Nc1cc2ccnn2o1 2356283954 HYSLVJMKUFBEEC-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C#C[C@@H](CC)ON=C1CCN(C)CC1 13780857 RXGUIBOXRUERRJ-NSHDSACASA-N 194.278 1.496 30 1 ADEF C=Nc1cc2ocnn2c1 2356310720 DXWKPNXFJRBKJQ-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF CC(=O)[C@H]1CC=C(/C=N/O)CC1 26850113 FXKFXOGPMUJIIV-CMWXKVOJSA-N 167.208 1.762 30 1 ADEF O=C1C(O)=C(O)O[C@@H]2CCCC[C@@H]12 100784241 IUDHDJWIYCLTIJ-PHDIDXHHSA-N 184.191 1.430 30 1 ADEF CN(C)C[C@@H](S)CCS 103295458 RZNBCINDBQYPJM-LURJTMIESA-N 165.327 1.166 30 1 ADEF CN1[C@H]2CC[C@@H]1C1=C(C2)OCCC1=O 238764013 JTCWBJMAKITHOO-JGVFFNPUSA-N 193.246 1.096 30 1 ADEF CCC=CC1=C(C)C(=O)[C@@H](O)O1 2356567181 LAZCVLCDZFXOGY-VIFPVBQESA-N 168.192 1.144 30 1 ADEF C/C(N)=N/c1ccc(C)cc1[N+](=O)[O-] 5205350 UOJRDKFUWIUDPD-UHFFFAOYSA-N 193.206 1.912 30 1 ADEF CCC/C=N/c1cc[nH]c(=O)n1 84733843 PRXDWPZDBOLVDH-WEVVVXLNSA-N 165.196 1.272 30 1 ADEF O=C(O)C(=O)/C=C(\O)c1ccsc1 101029676 YWKAVKPASGNJCY-UTCJRWHESA-N 198.199 1.301 30 1 ADEF CC12[C@H]3CC(C[C@@H]31)[C@@]2(C)C=O 100778146 LALMNAMACHKPDG-ZXEIMGCFSA-N 150.221 1.868 30 1 ADEF endogenous,in-man C=C(C)[C@]12CC[C@]3(C)O[C@@H]3[C@H]1O2 257396163 CJWLGOWMMDDXLV-DOLQZWNJSA-N 166.220 1.651 30 1 ADEF endogenous,in-man C=CC/N=C(\C)C1=C(O)O[C@H](C)C1=O 101472744 DBSRJRZMSHZGEA-PKTIUJEHSA-N 195.218 1.391 30 1 ADEF CC#CC#CC#C/C=C\C=C\CCCO 205313308 WWKACWAQDXLZAV-QNRZBPGKSA-N 198.265 1.901 30 1 ADEF C=C(C(C)=O)[C@H](O)/C=C/c1ccco1 8689843 BQJAVQDLRJSWFQ-MVIFTORASA-N 192.214 1.799 30 1 ADEF CCC/C(CC)=N/NC(N)=S 232908570 JVGBGXPOUAHWOG-RMKNXTFCSA-N 173.285 1.386 30 1 ADEF biogenic CC=C1C=CC2=NCC[C@@H]3O[C@@]123 2356694834 KQSFHAWSULOGRI-UWVGGRQHSA-N 161.204 1.485 30 1 ADEF CC(C)(C)OC(=O)[C@@]1(C)C=CC=[N+]1[O-] 28570024 CATUNZUQESWTGP-SNVBAGLBSA-N 197.234 1.238 30 1 ADEF C[N+]1(C)CCC[C@H]1/C=C1\CCCC1=O 13554138 KBVPDLQUWWGHRG-USKTWTLRSA-N 194.298 1.905 30 1 ADEF CC#Cc1nc2nc(Cl)c[nH]c-2n1 587953457 LVPAAZMWCHDXDS-UHFFFAOYSA-N 192.609 1.329 30 1 ADEF CC#Cc1nc2ccc(C(N)=O)cc2[nH]1 587953751 QYLWSDCLWTVRSA-UHFFFAOYSA-N 199.213 1.033 30 1 ADEF C=Nc1c[nH]c2conc12 2356283957 IJCHZFFQFHFTPT-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CC[C@H](C)C1=C/C(=C\NO)C(=O)C=C1 103993170 LFLPEUMFZUVDCO-VKHJRQFRSA-N 193.246 1.961 30 3 ADEF C=CC=CCC1=C(C)[C@H](O)CC1=O 2356564131 IVGYSSJKFLEVIX-SNVBAGLBSA-N 178.231 1.769 30 1 ADEF CC[C@@H](C)/N=C/C=S 85489184 ULYIOCIIUOQSIP-LTYDNXFVSA-N 129.228 1.855 30 1 ADEF biogenic,in-vitro CC#Cc1nc2c(Cl)ncnc2[nH]1 587953705 PLHCKAWVZUPYLS-UHFFFAOYSA-N 192.609 1.378 30 1 ADEF CC(=O)C1=C(O)[C@H](C)C(O)=CC1=O 100201883 XHTXXEBWFGEUAC-SCSAIBSYSA-N 182.175 1.048 30 1 ADEF in-vitro CCC1=C[C@@H](O)CCC1=O 2356657898 XPMSNKCKSZRCNB-ZETCQYMHSA-N 140.182 1.047 30 1 ADEF C=CC(C)=C[C@H](O)[C@@H]1OC1(C)C 2356422427 CBSSJRUNXRLTBZ-IUCAKERBSA-N 168.236 1.657 30 1 ADEF O/N=C/C1=CCSCC1 28250681 ORNHMISPFHNNFI-FNORWQNLSA-N 143.211 1.510 30 1 ADEF in-vitro C=C1[C@H]2C[C@H](C[C@H]2O)C1(C)C 85644544 CFXJOMGPUADAJE-IWSPIJDZSA-N 152.237 1.970 30 1 ADEF biogenic,in-vitro CC[C@H]1SC(O)=C(C)C1=O 101391698 MIKKIHBNFIGEBB-RXMQYKEDSA-N 158.222 1.870 30 1 ADEF CC#CC#C/C=C/[C@H]1CC=CO1 238766941 JTOVZYFJKXWWEJ-IOCXFXADSA-N 158.200 1.872 30 1 ADEF CCCC/N=C(/C=N/O)N(C)C 73276758 NBPMBUMRCIBTAH-ABGYPUNPSA-N 171.244 1.207 30 1 ADEF CC1(C)C[C@@H]2C[C@](C)(O)C(=O)C=C1O2 14683117 VMQAMBIFNUSHAN-HQJQHLMTSA-N 196.246 1.409 30 1 ADEF C[C@@H]1CC=C(/C=N/O)[C@@H](C)O1 26839166 HLLHRZVCCPRVSH-VJGZAEDOSA-N 155.197 1.570 30 1 ADEF C#Cc1ccc2oc(CN)cc(=O)c2c1 1857552722 NWTSKZOXYGZMII-UHFFFAOYSA-N 199.209 1.233 30 1 ADEF C=C1C(=O)ON(C)[C@@H]1[C@H](C)CCC 35923617 QPSHSPMLIWPGEK-VXNVDRBHSA-N 183.251 1.751 30 1 ADEF CC(=O)OCC1=CCC(C)(C)CC1=O 27646900 KTUTVXBMDBPDFB-UHFFFAOYSA-N 196.246 1.865 30 1 ADEF C=Nc1ncn2occc12 2356284119 ODPQAHADBSEEJG-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF CO/N=C(\C)C12CCN(CC1)C2 13776018 YFIVCJNETPGEQL-CSKARUKUSA-N 168.240 1.105 30 1 ADEF CO/N=C(\C)CCC#CCN(C)C 27887734 VDSGWMCJVJVZDT-ZHACJKMWSA-N 182.267 1.354 30 1 ADEF CC=CC1=C(C[C@H]2O[C@@H]2C)COC1=O 2356719147 PFFWZSSMEHECNX-GMSGAONNSA-N 194.230 1.593 30 1 ADEF C=CC#CC#CC#C/C=C/C 85976764 CJFONSDZKXEVTQ-GQCTYLIASA-N 140.185 1.759 30 1 ADEF C=CC#CC=CC 2356725837 AIKGMUZHUHXBCF-UHFFFAOYSA-N 92.141 1.752 30 1 ADEF C=CCC[C@H]1CC=CC(=O)O1 103248271 WMMVIVYRSPLUJS-QMMMGPOBSA-N 152.193 1.824 30 1 ADEF C[S@](=O)/C=C\CCC#N 221675634 ACRZQJXIRZKGCB-RNEXMXFGSA-N 143.211 1.182 30 1 ADEF C/C(=N\N(C)C)c1cccc(C)n1 238757618 SMRQLVGKTRFMEA-FMIVXFBMSA-N 177.251 1.676 30 1 ADEF O=C(/C=C/C=C/c1ccccc1)NO 26502221 FFBLNIGUJWIHQA-KBXRYBNXSA-N 189.214 1.761 30 1 ADEF C=CCCCCN/N=C(\C)C(=O)O 29223583 IDHDJZAAXWYJSA-DHZHZOJOSA-N 184.239 1.393 30 1 ADEF CC1(C)C(=O)C=C(O)C(C)(C)C1=O 138169158 ICXMZHQQUWNXSF-UHFFFAOYSA-N 182.219 1.633 30 1 ADEF CO/N=C/[C@@H](C)CC#CCN(C)C 27881246 UEMQRYWEVFSZSB-SPQRFVMMSA-N 182.267 1.210 30 1 ADEF C[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2C=CC1=O 2356336750 MOWVWDROAUDHNC-DQUBFYRCSA-N 194.230 1.329 30 1 ADEF COc1ccc(C/C=N/O)cc1OC 136565101 RQXFLFFDJXYVIK-IZZDOVSWSA-N 195.218 1.706 30 1 ADEF C=Nc1cc2n[nH]oc-2c1 2356313980 SFMLIWLBGHJVJR-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF CN(C)CC[S@@+](O)c1ccccc1 3685012 QFKOXDPVPXSFRW-ZDUSSCGKSA-N 198.311 1.698 30 1 ADEF Cc1cc2c(cc1C)C(=O)[C-](C#N)C2=O 169319906 BSDMGOGRKKQTDL-UHFFFAOYSA-N 198.201 1.781 30 1 ADEF C#Cc1ccc2cc(CN)nc(O)c2c1 1857582871 CONUBDXGYSXLNH-UHFFFAOYSA-N 198.225 1.380 30 1 ADEF C=CC(C)=C[C@@H](O)[C@@H]1OC1(C)C 2356422425 CBSSJRUNXRLTBZ-BDAKNGLRSA-N 168.236 1.657 30 1 ADEF CC(=O)C1=C(C)S[C@@H](C)CC1=O 13397921 LFEVFDAFSDDIHB-YFKPBYRVSA-N 184.260 1.944 30 1 ADEF CCOP(=O)(OCC)[C@@H]1O[C@@H]1C 14592656 GNYJAXDLNDFBSU-RQJHMYQMSA-N 194.167 1.997 30 1 ADEF C=C1[C@@H]2C[C@@H](O)[C@@]1(C)OC[C@H]2C 238757798 QZYDNGSONZSLGW-QQRDMOCMSA-N 168.236 1.348 30 1 ADEF CCC=C1CO[C@@H](O)C2=C1C(=O)CC2 2356462417 QUOUWQGLKHXESX-LLVKDONJSA-N 194.230 1.331 30 1 ADEF C=C1C[C@@H](C)CC(=O)O1 29208239 HFBGMHKUPOMHPT-RXMQYKEDSA-N 126.155 1.473 30 1 ADEF C#CC#CC#CC#CC#C/C=C\C 238779121 AIJMQKVEPZZTBT-XQRVVYSFSA-N 162.191 1.209 30 1 ADEF CCOC(=O)[C@@]1(CC)[C@H](C)CC=[N+]1[O-] 28655025 RQZSZTLSBGIPKL-PSASIEDQSA-N 199.250 1.319 30 1 ADEF C#Cc1cnc2ccc(N)cc2n1 1857602336 CCRVKDAIGXKYFJ-UHFFFAOYSA-N 169.187 1.193 30 1 ADEF C=C[C@H]1O[C@@H]1C=CC#CC#CC#CC 2356780559 ZJMXHGIVVFPAJY-CHWSQXEVSA-N 182.222 1.526 30 1 ADEF CN(C)/C=N/C[C@@H](O)c1ccccc1 6371823 QMJISUCYXPYHBZ-LWMMSDEHSA-N 192.262 1.310 30 1 ADEF Oc1ccc([C@@H]2OC[C@@H]3O[C@H]3O2)cc1 2356719323 VAVWPUISYXXUCV-AEJSXWLSSA-N 194.186 1.163 30 1 ADEF C/C(=N/O)C(=O)CC(C)C 148044818 LMEAHQQJOVAGSW-VURMDHGXSA-N 143.186 1.452 30 1 ADEF CC(=O)C=CC[C@@H]1CC=CC(=O)O1 2356436692 WTXFBCVFHRHFQD-SECBINFHSA-N 180.203 1.393 30 1 ADEF OC1=N[C@H](S)N=C2CCCC[C@H]12 3030590 TXFJFIHZSQEPNC-YLWLKBPMSA-N 184.264 1.801 30 1 ADEF C[C@@H]1C[C@@H]2CCCC(=O)C2=C(O)O1 5763830 GQKAFRQIXWEJOJ-RQJHMYQMSA-N 182.219 1.934 30 1 ADEF C=C1C(=O)OC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12 169319808 XUUSCLAESKITKT-AATLWQCWSA-N 178.231 1.762 30 1 ADEF C=C[C@H]1[C@H](C)C(=O)O[C@@H]1C(=C)C 14690832 RWPMUILWEWHZKN-XHNCKOQMSA-N 166.220 1.926 30 1 ADEF C=Nc1cc2ccon2n1 2356284291 VNUUEAHFCZPPQE-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C#CC#CCCC=CC=CC(=O)O 2356331874 TWZXVPOQDHOBII-UHFFFAOYSA-N 174.199 1.600 30 1 ADEF C[C@H]1O[C@@H]1c1ccc(O)cc1 14504116 OIPQGYXJLOKPOX-MUWHJKNJSA-N 150.177 1.852 30 1 ADEF C=CC#C[C@@]1(O)C[C@H](C)N(C)C[C@@H]1C 13135549 HERPIZXRZSGXDN-SDDRHHMPSA-N 193.290 1.267 30 1 ADEF CC(=NO)C(=O)c1ccoc1 2356486420 RKWOAJOHFFKQMZ-UHFFFAOYSA-N 153.137 1.312 30 1 ADEF CC(=O)C=CC=C(C)CO 2356313500 CZHVRQOHHDVSOA-UHFFFAOYSA-N 140.182 1.070 30 1 ADEF C=CCN1CC[N+]2(CCCC2)CC1 29332050 SUYXAYPEGKYFPI-UHFFFAOYSA-N 181.303 1.099 30 1 ADEF C=Nc1ccc2n[nH]oc1-2 2356294001 RKIHOXCNYUEBFH-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF C=CC#C[C@@]1(O)C[C@@H](C)N(C)C[C@@H]1C 13135548 HERPIZXRZSGXDN-QJPTWQEYSA-N 193.290 1.267 30 1 ADEF CCCC#CC#CCC=CC(=O)OC 2356512568 YFCDKJSMWASFSW-UHFFFAOYSA-N 190.242 1.913 30 1 ADEF CNC(=O)O/N=C(/C)[C@H](C)SC 5734616 SFNPDDSJBGRXLW-OHGWLYEESA-N 190.268 1.470 30 1 ADEF in-vitro C[C@@H]1S[C@H]1CCC#N 2356345579 VGUVAIHCTGFLCF-WDSKDSINSA-N 127.212 1.794 30 1 ADEF C[C@H]1CCCC(=NO)C1=NO 2356472088 KVMQRKQPHOCZHY-YFKPBYRVSA-N 156.185 1.467 30 1 ADEF O=C1c2ccccc2C(=O)N1CS 34589875 KOITVPOIFJTHPW-UHFFFAOYSA-N 193.227 1.170 30 1 ADEF CC#CC#CC#C/C=C\C=C/CCO 214602549 PBVAKBKSUPEGQB-XESWYYRISA-N 184.238 1.511 30 1 ADEF C=C1[C@H]2C(=O)[C@@H](C[C@H]1O)C2(C)C 34275534 QUTUSZBTKJKDDB-PRJMDXOYSA-N 166.220 1.149 30 1 ADEF O=C1C[C@H]2C[C@@H](C[C@]3(CO3)C2)[C@H]1F 103011582 WLRJSFXNNIUPSO-KDDQHCCQSA-N 184.210 1.483 30 1 ADEF CC[C@@H](C)c1[nH]c(N)c(C#N)c1O 957942119 RMBQETRJDYULOE-RXMQYKEDSA-N 179.223 1.688 30 1 ADEF CO/N=C/c1cccc(N=O)c1O 261138286 MOOONLMZFVCROZ-WEVVVXLNSA-N 180.163 1.770 30 1 ADEF C#CC[C@@H]1C[C@H](n2cccc2)C(=O)O1 1857759019 VJXJSLFHPMKAMU-ZJUUUORDSA-N 189.214 1.368 30 1 ADEF CC#CC#CC#CC=CCOC(C)=O 2356536201 GXUIUUBXOVYQEP-UHFFFAOYSA-N 186.210 1.136 30 1 ADEF CS/C(c1ccccc1)=[N+](/C)[O-] 1629985 GWZKIUIANMYICW-KTKRTIGZSA-N 181.260 1.936 30 1 ADEF C=C1[C@H]2CC[C@H](C2)[C@]1(C)O 14592231 RZEAOYIZHBELOJ-DJLDLDEBSA-N 138.210 1.724 30 1 ADEF endogenous,in-man C=CC#C[C@@]1(O)C[C@H](C)N(C)C[C@H]1C 4693667 HERPIZXRZSGXDN-GRYCIOLGSA-N 193.290 1.267 30 1 ADEF N#Cc1cccc([C@H](N)N=O)c1 957756623 DQJGLRYIZXBWMT-MRVPVSSYSA-N 161.164 1.282 30 1 ADEF CC=CCC1=C(C)[C@@H](O)CC1=O 2356554805 YLKLJBPHNWWPSF-VIFPVBQESA-N 166.220 1.603 30 1 ADEF C=Nn1ccc2conc21 2356664433 URRHPFLIDGVTGJ-UHFFFAOYSA-N 135.126 1.093 30 1 ADEF C#CCCON=C1CCN(C)CC1 13780854 LFWAHJWATVJSQS-UHFFFAOYSA-N 180.251 1.108 30 1 ADEF C[C@H](CC#CCN1CCCC1)CN=O 169721427 GMFWCDSZRLSMRO-LLVKDONJSA-N 194.278 1.878 30 1 ADEF C=C1C(=O)O[C@@]2(C)[C@H]3CC[C@@H](C3)[C@@H]12 263607612 SDEVQQAGBWZTRK-CKEKPRIKSA-N 178.231 1.904 30 1 ADEF CC#Cc1nc2ccc(CO)cc2[nH]1 587953905 VVQMTGDVLSSJDL-UHFFFAOYSA-N 186.214 1.427 30 1 ADEF C=Nn1cc2cnoc2c1 2356422885 XAVBCRVGRQHBMX-UHFFFAOYSA-N 135.126 1.093 30 1 ADEF CO/N=C(\Cl)[C@@H]1CN2CC[C@H]1C2 13776021 OVFSLGXTBJHKEB-YSONSXHQSA-N 188.658 1.137 30 1 ADEF CCCCC/N=C(/CN=O)N(C)C 169726200 JLWUPRPCSPDTRL-KTKRTIGZSA-N 185.271 1.903 30 1 ADEF CC#Cc1nc2ccnc(O)c2[nH]1 587953826 TVNAZHQJPARQMR-UHFFFAOYSA-N 173.175 1.035 30 1 ADEF C[C@@H]1CCC(=NO)C1=NO 2356477998 OYVWGNWQQULBOK-SCSAIBSYSA-N 142.158 1.077 30 1 ADEF N#Cc1cccc(Cc2ncccn2)c1 27852159 ORUUEUDAGDOAFE-UHFFFAOYSA-N 195.225 1.939 30 1 ADEF C=Nc1non2cccc12 2356283581 UDAQYEYNOJMQFQ-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C=CC[C@]1(C)C(=O)S[C@H](C)C1=O 13673301 XNZHCQXXXKENRB-MUWHJKNJSA-N 184.260 1.800 30 1 ADEF CC(=O)C=CC=CCCCC(=O)O 2356759183 QEAPKOAAAVUVTE-UHFFFAOYSA-N 182.219 1.943 30 1 ADEF NC(=O)C(=O)/C=C(\O)C1CCCCC1 100943404 OJIRUGQANCEDSK-VURMDHGXSA-N 197.234 1.063 30 1 ADEF C=Nc1coc2n[nH]cc12 2356283940 HKCZWTSLCDVFQE-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF C=C1C(=O)O[C@@H]2CCCC[C@@H]3O[C@@H]3[C@@H]12 17061077 LWGBAWDTNWXWGZ-KATARQTJSA-N 194.230 1.426 30 1 ADEF CCC(=O)C1=CCN(C)CC1 27650723 MZARYCDFEZUNDO-UHFFFAOYSA-N 153.225 1.227 30 1 ADEF CN(C)C(/C=N/O)=N\c1ccccc1 101469587 VSERGSFECBVGRI-GWPDKMJPSA-N 191.234 1.738 30 1 ADEF CC1=C/C(=N/O)C(C)=C/C1=N/O 109533812 WFDLKWNHHUCMGS-XOHWUJONSA-N 166.180 1.553 30 1 ADEF CC#Cc1nc2ccnc(Cl)c2[nH]1 587953437 LBTYGGRHZAEGSZ-UHFFFAOYSA-N 191.621 1.983 30 1 ADEF C=C1C(=O)ON(C)[C@@H]1c1ccccc1 40556636 AYHXVTKNLWMHRF-JTQLQIEISA-N 189.214 1.688 30 1 ADEF N#CCCC[C@@H]1CS1 5157246 GWYOVZVXBRVBBE-ZCFIWIBFSA-N 127.212 1.796 30 1 ADEF endogenous,in-man CCOC(=O)[C@]1(CC)[C@H](C)CC=[N+]1[O-] 28655029 RQZSZTLSBGIPKL-SCZZXKLOSA-N 199.250 1.319 30 1 ADEF CC(C)OC(=O)[C@@]1(C)C[C@@H](C)C=[N+]1[O-] 28958459 IWJAETZEHXVSCR-PSASIEDQSA-N 199.250 1.318 30 1 ADEF C=Nc1cnc2occn12 2356284107 NWKFTYYMIGXRSM-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C[C@H]1CC=C(/C=N/O)[C@H](C)O1 26839178 HLLHRZVCCPRVSH-GZNWXLLBSA-N 155.197 1.570 30 1 ADEF CCCOC(=O)[C@@]1(C)[C@H](C)CC=[N+]1[O-] 28958604 ANMNZGHWNIBFIS-PSASIEDQSA-N 199.250 1.319 30 1 ADEF C#CC#CC#CC#CC#CC=CC 2356698539 AIJMQKVEPZZTBT-UHFFFAOYSA-N 162.191 1.209 30 1 ADEF CCCC[B-]12OCCN1CCO2 195434233 IMENIOSVQZYNRE-UHFFFAOYSA-N 170.041 1.088 30 1 ADEF CC1=CC[C@@]2(C#N)CC[C@@H]1[C@@H]2O 5757682 CHNUITIQPYYPJL-GUBZILKMSA-N 163.220 1.617 30 1 ADEF C/C=N\N1C(=O)c2ccccc2C1=O 5808389 NSIJWEIEGUCALU-FUQNDXKWSA-N 188.186 1.288 30 1 ADEF C=C[C@H]1O[C@@H]1/C=C/C#CC#CC#CC 95914504 ZJMXHGIVVFPAJY-HRFIDBLHSA-N 182.222 1.526 30 1 ADEF biogenic,in-vitro CC(C)C(=O)C1=C(O)CCCC1=O 26376839 GRPCDGRLPHAMEO-UHFFFAOYSA-N 182.219 1.777 30 1 ADEF C[C@@H]1O[C@H](C)CC=C1/C=N/O 26839174 HLLHRZVCCPRVSH-XTCFJHOXSA-N 155.197 1.570 30 1 ADEF C=CC#CC#CC#CC#C/C=C\C 86002013 KBEMPFYJJCTZIG-XQRVVYSFSA-N 164.207 1.762 30 1 ADEF endogenous,in-man CC[C@](O)(C=CC(C)=O)C(C)C 2356654085 NJGRAROLUOYDRP-JTQLQIEISA-N 170.252 1.929 30 1 ADEF CC#Cc1nc2cnccc2[nH]1 587952840 CUWMZQADIVXKHW-UHFFFAOYSA-N 157.176 1.329 30 1 ADEF C=Nc1cc2no[nH]c-2c1 2356284126 OXWURQOQMCMOFR-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF C#Cc1cc(O)nnc1-c1ccccc1 13588723 VKSTXNIJYFTRGE-UHFFFAOYSA-N 196.209 1.831 30 1 ADEF CC#Cc1nc2cc(Cl)ncc2[nH]1 587953189 HGYOLAWMEUFUSC-UHFFFAOYSA-N 191.621 1.983 30 1 ADEF N#Cc1cccc([C@@H](N)N=O)c1 957756624 DQJGLRYIZXBWMT-QMMMGPOBSA-N 161.164 1.282 30 1 ADEF CCCC(=N\O)/C(CC)=N/O 238778800 FZWHDVKJTJDVRR-CDJQDVQCSA-N 158.201 1.857 30 1 ADEF C=Nc1c[nH]c2oncc12 2356283955 HZABTHPLQVDYFS-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF C[C@H]1OC2(CCN(C)CC2)C/C1=N\O 3926731 AOLIHOHUBWJEAX-ITCPUHJZSA-N 198.266 1.090 30 1 ADEF C#CC#CC=CCCC(=O)O 2356684474 SAAOVMMXTKNFRE-UHFFFAOYSA-N 148.161 1.044 30 1 ADEF CCC#CCON=C1CCN(C)CC1 13780860 QOIDWPGIOMVOIY-UHFFFAOYSA-N 194.278 1.498 30 1 ADEF CC#Cc1nc2ccc(C#N)cc2[nH]1 587952859 DKVJBCWKZUZSNQ-UHFFFAOYSA-N 181.198 1.806 30 1 ADEF C=C[C@@H](O)CC#C[C@@H](O)C=CCC 2356343459 PGQGHRFGAAUNBD-MNOVXSKESA-N 180.247 1.254 30 1 ADEF C=C1C(=O)OC[C@@H]1[C@@H](O)CC(C)(C)C 2356679931 MSBUMWNIROBQKC-IUCAKERBSA-N 198.262 1.513 30 1 ADEF C=CC#C[C@@]1(O)C[C@@H](C)N(C)C[C@H]1C 4693665 HERPIZXRZSGXDN-IJLUTSLNSA-N 193.290 1.267 30 1 ADEF COc1ccccc1C/C=N/N 103205383 MVQBSEWKWGBGJY-YRNVUSSQSA-N 164.208 1.182 30 1 ADEF CC=CC#CC=C1C=CC(=O)O1 2356509759 ZNOFNADHELRFDF-UHFFFAOYSA-N 160.172 1.563 30 1 ADEF O=C1C=CC=C2C=CN=C12 64624985 UVDGWJRJTOCJTR-UHFFFAOYSA-N 131.134 1.020 30 1 ADEF in-vitro CCC[C@H]1C=C(OC)C(=O)C1 2356713223 BZGPASVMHAGFES-SSDOTTSWSA-N 154.209 1.906 30 1 ADEF CC(=NO)[C@]1(C)CC=CC[C@H]1CO 254096011 IYPIPQDPNQYIIH-UWVGGRQHSA-N 183.251 1.801 30 3 ADEF O=C1C(O)=C(O)OC12CCCC2 101194629 VSYCWCIKZHVXKR-UHFFFAOYSA-N 170.164 1.184 30 1 ADEF CCC1=C(O)S[C@H](C)C1=O 101391417 ZBDXYLJIPPDTOR-SCSAIBSYSA-N 158.222 1.870 30 1 ADEF CCCCC/C=C/C(=O)[C@@H](N)C(=O)O 1561528174 HNXMRPDBOJFZES-XCODYQFDSA-N 199.250 1.104 30 1 ADEF CC(=O)C=C[C@@H]1[C@H](C)[C@@H]1C(C)=O 2356456340 ADNDAPRXIIPWCD-FXBDTBDDSA-N 166.220 1.603 30 1 ADEF C=Nc1noc2c[nH]cc12 2356653763 JXLFJYROXLZIIB-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CN1C=CN(CCC#N)/C1=C\N=O 148117503 FSLBEAMEKOKDTN-FPLPWBNLSA-N 178.195 1.184 30 1 ADEF C#CC#CCc1ccc(OC)cc1 238743314 QJHNFNLMDRYVDC-UHFFFAOYSA-N 170.211 1.874 30 1 ADEF C[C@@H]1CCC(=N/O)/C1=N\O 169579935 OYVWGNWQQULBOK-MYAGOTOKSA-N 142.158 1.077 30 1 ADEF CC=C1C=C[C@@H]2NCC[C@H]3O[C@]123 2356705142 XFDNFSFFQFVZGJ-IVZWLZJFSA-N 163.220 1.002 30 1 ADEF Cc1cccc2c1C(=O)[C-](C#N)C2=O 169319900 ZZQKNWJVZSTWHR-UHFFFAOYSA-N 184.174 1.472 30 1 ADEF C=C[C@@](C)(O)COC(=O)C(C)=CC 2356675315 QQSQGJPTALGCLH-SNVBAGLBSA-N 184.235 1.433 30 1 ADEF O=C(O)CCO/N=C\c1ccccc1 29219957 WQUBTJOTNRXWNV-FLIBITNWSA-N 193.202 1.512 30 1 ADEF CCCC/N=C/C=S 85489186 DEHWMQMIKPOPRS-FNORWQNLSA-N 129.228 1.857 30 1 ADEF biogenic,in-vitro N#CC1(C(=O)O)SCCCS1 103171647 WPXWRPNZWCZANN-UHFFFAOYSA-N 189.261 1.161 30 1 ADEF C=Nc1[nH]cc2oncc12 2356410265 GAXRUUMQBQIMQY-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CNC=CC(=O)c1ccccc1 2356314145 MGZAGXMLBKSKRX-UHFFFAOYSA-N 161.204 1.602 30 1 ADEF C=C(CNN)c1ccc(Cl)cc1 19172461 KKCKEQJPBGUVEQ-UHFFFAOYSA-N 182.654 1.817 30 1 ADEF CC(C)CC/N=C(/C=N/O)N(C)C 73276763 MVZMACZJWAYPSH-IRLYEXJDSA-N 185.271 1.453 30 1 ADEF CC[C@@H](C)C1=C/C(=C\NO)C(=O)C=C1 103993164 LFLPEUMFZUVDCO-RYGSOJJJSA-N 193.246 1.961 30 3 ADEF O=NC=Nc1cccc2c1NON2 263592318 ZRGFKIRSEGPREA-UHFFFAOYSA-N 178.151 1.797 30 3 ADEF CC#Cc1nc2cccc(OC)c2[nH]1 587953428 KRSORIOSSZFFCM-UHFFFAOYSA-N 186.214 1.943 30 1 ADEF C=C[C@H](O)CC=C[C@@H](O)C=CCC 2356342920 FYXKYWVJJJIYHK-QWRGUYRKSA-N 182.263 1.807 30 1 ADEF CC1=C(n2ccnc2)CCC1=O 12482074 YTTGQQMWTXOTHN-UHFFFAOYSA-N 162.192 1.477 30 3 ADEF C=CC[C@@H](C(=O)O)C(=O)CC 5818663 YLMYKHAEFZCRCH-ZCFIWIBFSA-N 156.181 1.242 30 1 ADEF CCC#CCO/N=C1\CN2CC[C@H]1C2 27901213 FTLMHKNWSZNHPE-IUZMTQGWSA-N 192.262 1.108 30 1 ADEF CSCCNC(=O)[C@H](C)CS 103237304 YVFIXRNAZCTRJX-ZCFIWIBFSA-N 193.337 1.032 30 1 ADEF C=CCCN=CC=S 2356358520 QKXMZJGLYVOHFJ-UHFFFAOYSA-N 127.212 1.633 30 1 ADEF CC=C1C=C[C@@H]2NCC[C@H]3O[C@@]123 2356705140 XFDNFSFFQFVZGJ-AEJSXWLSSA-N 163.220 1.002 30 1 ADEF C=CC[C@@H]1C(=O)O[C@H]2CCC[C@@H]21 26746012 WWRICQDSYZBXSH-VGMNWLOBSA-N 166.220 1.904 30 1 ADEF C=C1[C@@H]2C[C@@](C=O)(C[C@@H]2CO)C1(C)C 85546651 ISUPFLLMLYKTEX-JFGNBEQYSA-N 194.274 1.786 30 1 ADEF biogenic,in-vitro C=Nc1cnc2c[nH]oc1-2 2356477911 MEBIWEUODYRJAQ-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF C=C(COC(=O)C(C)=CC)[C@H](C)O 2356545780 ZXIXPJWAJGFLEJ-VIFPVBQESA-N 184.235 1.433 30 1 ADEF C=C1C[C@H](OC(C)=O)C(=C)CO1 2356802013 QYVYTEVUQIUPIK-VIFPVBQESA-N 168.192 1.408 30 1 ADEF C=C/C=C1/C(=O)C(O)=C2C=CCO[C@@H]21 85966642 CCVQPAZRNPBPPA-MEQVVJDKSA-N 190.198 1.449 30 1 ADEF in-vitro CO/N=C/[C@]12CCCN(CC1)C2 13776001 AXTFXODEYZGKKF-HZAKCSEPSA-N 168.240 1.105 30 1 ADEF C=C1C(=O)OC[C@@H]2[C@@H](C)CC[C@H]12 14765334 YKZUKQIUWWXFKK-NBEYISGCSA-N 166.220 1.762 30 1 ADEF CC1=C(C)[N+](=O)C=CC1=N[N]N(C)C 377858606 XWVXZXPKAJPPBL-UHFFFAOYSA-N 194.238 1.024 30 1 ADEF CO/N=C(/C)[C@@]12CCCN(CC1)C2 27435295 ZHJUHFJZXPIBHF-RGAIUGGKSA-N 182.267 1.495 30 1 ADEF CCCCCCC=CC(N)=O 2356694987 PRCOWBGHTCNVDZ-UHFFFAOYSA-N 155.241 1.998 30 1 ADEF CC(C)C[C@H](N)[C@H](C)S 26267950 VVRZWDGVKQRPOJ-BQBZGAKWSA-N 147.287 1.678 30 1 ADEF COC[C@H]1CCC=C1/C=N/O 26845853 KCEYFDATHGAWSY-CBVZUMJXSA-N 155.197 1.429 30 1 ADEF C[C@@]12CCC[C@](C#N)(C1)OC2=O 102918197 IADFEOKSQIAMPI-RKDXNWHRSA-N 165.192 1.386 30 1 ADEF O=C1ON[C@@H]2Cc3ccccc3C=C12 238783551 SGNVKVVRCUBSSV-SNVBAGLBSA-N 187.198 1.056 30 1 ADEF CO/N=C(\Cl)C1=CCCNC1 27643269 LKAUKJVEPDEVHI-YFHOEESVSA-N 174.631 1.105 30 1 ADEF O=C(O)/C(Cc1ccccc1)=N/O 33940363 PNTMGOUAICFJQK-CSKARUKUSA-N 179.175 1.144 30 1 ADEF in-vitro C=Nc1ccn2oncc12 2356308111 RCQMKMQYSBGFTJ-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF CC1=CC[C@]2(C#N)CC[C@@H]1C2=O 102978896 YGRBDWPYCAPDLE-WCBMZHEXSA-N 161.204 1.825 30 1 ADEF CN1C=CN(CCCC#N)/C1=C\N=O 148105985 FURNJQVUBPTZNP-HJWRWDBZSA-N 192.222 1.574 30 1 ADEF C#CCCCCCC1OCCO1 32219546 WVBSSCMKXLECHD-UHFFFAOYSA-N 168.236 1.943 30 1 ADEF in-vitro C=CC/C=C/CCC(=O)NCC(=O)O 1561528198 LHRZHKACFRCJHF-SNAWJCMRSA-N 197.234 1.100 30 1 ADEF CC(C)=C1CC[C@H](CN(C)C)C1=O 5601397 PHWBRSYEBUKEGS-SECBINFHSA-N 181.279 1.864 30 1 ADEF C=Nc1cc2ncoc2[nH]1 2356284399 ZGGPZUDQNSOKSU-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CO/N=C(\C)[C@H]1CN2CCC1CC2 4862576 SCYYTKLLOUAPOS-MXBGMFSPSA-N 182.267 1.351 30 1 ADEF C=Nc1ncc2c[nH]oc1-2 2356399146 OEPRVYQITLZDQI-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF CO/N=C(/F)C1=CCCN(C)C1 36288989 ZAKFRDRXPRSOEP-CSKARUKUSA-N 172.203 1.178 30 1 ADEF CC(=O)C1=C(C)N[C@@H]2C=CC=CN12 102961342 YQFNXDATLXFZMN-VIFPVBQESA-N 176.219 1.122 30 1 ADEF C=Nn1ncc2occc21 2356312094 YKYJTMRNOFKONE-UHFFFAOYSA-N 135.126 1.093 30 1 ADEF O=C1CCC2=C1C1=CCCO[C@H]1OC2 2356535838 BIPYWAFKMCFYPZ-NSHDSACASA-N 192.214 1.349 30 1 ADEF Oc1ccc([C@@H]2OC[C@H]3O[C@H]3O2)cc1 2356719324 VAVWPUISYXXUCV-BBBLOLIVSA-N 194.186 1.163 30 1 ADEF C=Nc1cnc2o[nH]cc1-2 2356284186 RKHIUAFNKMMWJV-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF CC1=C(O)C(=O)c2cn(C)cc2C1=O 1616723 FZLSGDMKCWMZKF-UHFFFAOYSA-N 191.186 1.236 30 1 ADEF CC(=O)[C@@H](C)CC#CCN(C)C 27892731 PDSSGGXKHZHTIQ-VIFPVBQESA-N 167.252 1.167 30 1 ADEF in-vivo CO/C=C/C(=O)c1ccccn1 1857770033 JLGWZTFMBOWZEK-FNORWQNLSA-N 163.176 1.424 30 1 ADEF CSCCC/N=C/C=S 85530759 ATIULIFJBMTCQN-QPJJXVBHSA-N 161.295 1.810 30 1 ADEF biogenic,in-vitro NCC#Cc1cnccc1-c1ccoc1 1857537082 GLHMHOSAHBGQDV-UHFFFAOYSA-N 198.225 1.652 30 1 ADEF CCOC(=O)C1=CCC[S@+](C)C1 28761121 ZVKOIGFJQUFZGA-GFCCVEGCSA-N 187.284 1.128 30 1 ADEF COC1=C(C)C(=O)C(C)(C)CC1=O 2006694 ATEVRAIEOLFIJD-UHFFFAOYSA-N 182.219 1.475 30 1 ADEF CCCCC/C=C/C(=O)[C@H](N)C(=O)O 1561528173 HNXMRPDBOJFZES-UCUJLANTSA-N 199.250 1.104 30 1 ADEF C=C[C@@H]1O[C@@H]1C=CC#CC#CC#CC 2356780561 ZJMXHGIVVFPAJY-QWHCGFSZSA-N 182.222 1.526 30 1 ADEF C/C=C1\C=C(C)C2(CC2)[C@](C)(O)C1=O 25980759 CLIDLWVHIPKLCD-VCFDLTMXSA-N 192.258 1.993 30 1 ADEF N#CCO/N=C(/C#N)c1ccccc1 31333558 PYKLUAIDKVVEOS-RAXLEYEMSA-N 185.186 1.454 30 1 ADEF in-vitro C/N=C1\CSC=CN1C 169327197 MXSNXOWKWQBIRL-VOTSOKGWSA-N 142.227 1.165 30 1 ADEF C=Nc1n[nH]c2cocc12 2356284308 WGJDXZGMZJYQJQ-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF O=C1CCC2=C1C1=CCCO[C@@H]1OC2 2356535837 BIPYWAFKMCFYPZ-LLVKDONJSA-N 192.214 1.349 30 1 ADEF CCOC(=O)C1=CCC[S@@+](C)C1 28761119 ZVKOIGFJQUFZGA-LBPRGKRZSA-N 187.284 1.128 30 1 ADEF C=Nc1occ2cn[nH]c12 2356284088 NODHDEIMESVJHG-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CC(=O)/C=C/C[C@@H]1CC=CC(=O)O1 13480138 WTXFBCVFHRHFQD-HDMKULJXSA-N 180.203 1.393 30 1 ADEF CC[C@H](C)OC(=O)[C@]1(C)C=CC=[N+]1[O-] 28570032 WYZXGGZTXHFAKT-WPRPVWTQSA-N 197.234 1.238 30 1 ADEF CC1=N/C(=N\Nc2ccccc2)N=C1 104006437 OWBHOANDWRAWHA-UVTDQMKNSA-N 186.218 1.915 30 3 ADEF C1CC(O/N=C2\CN3CC[C@H]2C3)C1 27901102 GRUCVBWUZVLLAP-PNLVODKCSA-N 180.251 1.247 30 1 ADEF CCNC=C1CCCCC1=O 2356436488 NEYGUSWXZAVAAF-UHFFFAOYSA-N 153.225 1.623 30 1 ADEF N#CC(C#N)/C=N/c1ccc(O)cc1 169685028 PWSIIVCKYNJKKF-NTUHNPAUSA-N 185.186 1.758 30 1 ADEF CN(O)/C=C\C(=O)c1ccc(F)cc1 26018829 JFOPCOSRXCOPTC-SREVYHEPSA-N 195.193 1.843 30 1 ADEF C/N=C/c1c(O)[nH]c2ccccc12 100899769 WIHKMWCRAUMQTD-IZZDOVSWSA-N 174.203 1.922 30 1 ADEF CC=CC1=C(Cl)C(=O)C[C@H]1O 2356721840 PYTMCMKMFWWFCF-ZCFIWIBFSA-N 172.611 1.389 30 1 ADEF CC#CC#CC#C/C=C/[C@@H]1CC=CO1 13480072 IILULJQHPCSNET-AORWBKJGSA-N 182.222 1.875 30 1 ADEF Cc1[nH]nc2c1/C(=N\O)CCC2 102657281 BKHTXUNEOCRDTB-XFFZJAGNSA-N 165.196 1.233 30 1 ADEF C[C@@H](C=O)[C@@H]1CC[C@@H](C)[C@H]1C=O 4097010 HMCYXRFNNOPPPR-XFWSIPNHSA-N 168.236 1.683 30 1 ADEF in-vitro C[C@@H]1O[C@@H](C[C@@H](C)C=O)C=CC1=O 27312736 XDKBMWPZDXEOPE-HRDYMLBCSA-N 182.219 1.124 30 1 ADEF O=c1ccc2ccc(/C=N/O)cc2o1 27704041 DHLZAIWLWKDPJH-IZZDOVSWSA-N 189.170 1.601 30 1 ADEF CO/N=C(\Cl)C12CCN(CC1)C2 27426870 GWMYUNBUMFCDJW-YFHOEESVSA-N 188.658 1.281 30 1 ADEF C=C1CN=C2CCCN2C1 18510219 PKBMKUIODPOYHT-UHFFFAOYSA-N 136.198 1.051 30 1 ADEF C=Nc1cc2oncn2c1 2356365372 LEHWVMUIHMTXDZ-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C[C@H]1O[C@]1(C)/C=C/[C@@H]1OC1(C)C 100049493 AJXYQJKBNYBUFD-UMAVGIIISA-N 168.236 1.897 30 1 ADEF C=CCC[N+](C)(C)C 2019629 MCDJQQYRAVOWJR-UHFFFAOYSA-N 114.212 1.269 30 1 ADEF in-vivo CC1=C(O)S[C@@H](C)C1=O 13673270 FAYOCELKCDKZCA-BYPYZUCNSA-N 144.195 1.480 30 1 ADEF C=CC=C1C(=O)C(O)=C2C=CCO[C@@H]12 2356616669 CCVQPAZRNPBPPA-NSHDSACASA-N 190.198 1.449 30 1 ADEF CCC=CCC1=C(C)[C@H](O)CC1=O 2356639511 SVRKACAGHUZSGU-SNVBAGLBSA-N 180.247 1.993 30 1 ADEF Nc1ccc(/C=N\O)cc1 14418011 YNTVUIMHMDCDHR-UITAMQMPSA-N 136.154 1.077 30 1 ADEF C=C1/C(=N/O)[C@@H]2CC[C@H]1C2 28396913 BBCZVNVDMOKCLZ-KNJDTQEKSA-N 137.182 1.803 30 1 ADEF C=C(C(=O)c1ccco1)n1cncn1 29315573 DDMSTRISGJPODO-UHFFFAOYSA-N 189.174 1.225 30 1 ADEF C=Nc1coc2c[nH]nc12 2356283161 GWKGUJPMMSLSEH-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CCC1=C(O)S[C@@H](C)C1=O 13673274 ZBDXYLJIPPDTOR-BYPYZUCNSA-N 158.222 1.870 30 1 ADEF CCCOC(=O)[C@@]1(C)C[C@@H](C)C=[N+]1[O-] 28958434 DTYYLXQWHADYKE-PSASIEDQSA-N 199.250 1.319 30 1 ADEF CCCC/N=C(/CN=O)N(C)C 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CC#Cc1nc2cccc(C#N)c2[nH]1 587953260 IDRXRZJJQJTDRS-UHFFFAOYSA-N 181.198 1.806 30 1 ADEF CC#Cc1nc2c(C)ccnc2[nH]1 587953848 UXDXEFBYHGXHBJ-UHFFFAOYSA-N 171.203 1.638 30 1 ADEF C=C[C@H](O)CC=C[C@H](O)C=CCC 2356342921 FYXKYWVJJJIYHK-WDEREUQCSA-N 182.263 1.807 30 1 ADEF CC=CC1=C(C)C(=O)[C@@](C)(O)O1 2356530076 BHEAKUVYOCUIDH-VIFPVBQESA-N 168.192 1.144 30 1 ADEF COC(=O)[C@H]1CC(=O)C=C2CCC[C@H]21 6385003 QZBFZYWSQZYEQP-ZJUUUORDSA-N 194.230 1.475 30 1 ADEF CC(=O)[C@H](C)CC#CCN(C)C 27892737 PDSSGGXKHZHTIQ-SECBINFHSA-N 167.252 1.167 30 1 ADEF in-vivo C#CCCCO/N=C1\CN2CC[C@H]1C2 27895360 SAVOURASODXRSC-IUZMTQGWSA-N 192.262 1.108 30 1 ADEF C=C1C(=O)O[C@@H]2CCCC[C@@H]3O[C@H]3[C@H]12 263602103 LWGBAWDTNWXWGZ-UTINFBMNSA-N 194.230 1.426 30 1 ADEF O=C1C=CC(=O)c2nc3c(cc21)CCC3 1622933 WNHAZUDVKNNWHG-UHFFFAOYSA-N 199.209 1.506 30 1 ADEF CO/N=C(\C)[C@]12CCCN(CC1)C2 3934658 ZHJUHFJZXPIBHF-OYVNLZQHSA-N 182.267 1.495 30 1 ADEF C[C@H]1CC[C@@H]([C@@H](C)C=O)[C@@H]1C=O 4097011 HMCYXRFNNOPPPR-AATLWQCWSA-N 168.236 1.683 30 1 ADEF in-vitro C/C(=N\C(C)C)C1=C(O)O[C@H](C)C1=O 101702625 XOWRCCATGMNSBF-PKTIUJEHSA-N 197.234 1.613 30 1 ADEF N/N=C/Cc1ccccc1Cl 103206720 ULSAQGDSYFTNGA-IZZDOVSWSA-N 168.627 1.827 30 1 ADEF OCC=CC#CC#Cc1ccccc1 2356455590 ZCVJXGJSBVZTMM-UHFFFAOYSA-N 182.222 1.590 30 1 ADEF CC1(C)CC(=O)C=C(c2cn[nH]n2)C1 61921126 QBJJWNGBFADDTO-UHFFFAOYSA-N 191.234 1.577 30 3 ADEF N#CCN1[CH]C=CC=C1Br 2356854857 ISPDYDXGLJAGRV-UHFFFAOYSA-N 198.043 1.780 30 1 ADEF C=C(CNNCC)c1ccc(F)cc1 19172472 PDXSUIZUJRAPPE-UHFFFAOYSA-N 194.253 1.953 30 1 ADEF CC[C@@](O)(C=CC(C)=O)C(C)C 2356654086 NJGRAROLUOYDRP-SNVBAGLBSA-N 170.252 1.929 30 1 ADEF C=C(CC/C=C/C)C[C@@H](O)CO 95098975 MEWHLFXPOJCQNG-HMDXOVGESA-N 170.252 1.642 30 1 ADEF biogenic,in-vitro CN(C)C[C@H](S)CCS 103295453 RZNBCINDBQYPJM-ZCFIWIBFSA-N 165.327 1.166 30 1 ADEF O=C1C=CC(=O)C12CCc1ccccc12 1617081 IVBBQCZURZUFPN-UHFFFAOYSA-N 198.221 1.579 30 1 ADEF C=Nn1occ2nccc1-2 2356332108 BGHWULUNNVIRCL-UHFFFAOYSA-N 135.126 1.045 30 1 ADEF 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C/C=C1\C(=O)C=C(C(C)C)C1=O 103268158 HDHWQBUJRLQQMJ-QPJJXVBHSA-N 164.204 1.667 30 1 ADEF CC(=O)C=C[C@]1(C(C)C)CCC(=O)O1 2356700075 UMPZPEUPSIHDQY-LLVKDONJSA-N 196.246 1.863 30 1 ADEF CSCCC(=O)C(O)=CO 2356284780 CILXJJLQPTUUSS-UHFFFAOYSA-N 162.210 1.266 30 1 ADEF C[C@@H]1CCCC=CC(=O)CC(=O)O1 2356742159 WUUZOPMVRPRTDR-MRVPVSSYSA-N 182.219 1.617 30 1 ADEF CC=C1C(=O)C=C2NCCC=C21 2356743303 RLVWTWCDRCCHFP-UHFFFAOYSA-N 161.204 1.319 30 1 ADEF CO/N=C(\F)C1=CCCN(C)C1 27638688 ZAKFRDRXPRSOEP-NTMALXAHSA-N 172.203 1.178 30 1 ADEF CC(C)(C)SC[C@@H](N)CS 28254951 XGRFXFHALHYRDG-LURJTMIESA-N 179.354 1.775 30 1 ADEF C=C[C@@H](O)CC#C[C@@H](O)/C=C/CC 535384722 PGQGHRFGAAUNBD-HQVCXTMKSA-N 180.247 1.254 30 1 ADEF in-vitro C=C1[C@H]2CC[C@@H](C1(C)C)[C@@]2(O)OC 2356521359 ULXVYNSMRQSIMB-YWVKMMECSA-N 182.263 1.944 30 1 ADEF O=C1C[C@@H]2C[C@@H](C[C@]3(CO3)C2)[C@@H]1F 5851605 WLRJSFXNNIUPSO-YIKMNZTOSA-N 184.210 1.483 30 1 ADEF CC=CC(=O)C[C@@H]1C[C@@H](O)CCO1 2356695791 XAUNHJUQNVIPMK-VHSXEESVSA-N 184.235 1.062 30 1 ADEF C=C1C[C@H](C(F)F)OC1=O 26640472 DDUXZMNNYHUNJA-SCSAIBSYSA-N 148.108 1.123 30 1 ADEF C[C@@H]1O[C@@H]1[C@@H]1CC[C@@]2(C)O[C@@H]2C1 100265911 YIEDFHHVUWKOEV-LOLPMWEVSA-N 168.236 1.731 30 1 ADEF C=Nn1nc2cccc-2o1 2356580747 XPVAWNJCPIFBHI-UHFFFAOYSA-N 135.126 1.045 30 1 ADEF CC(C)CC=NCCCCNC(=N)N 2356857521 SJNDFAUBUWEBDR-UHFFFAOYSA-N 198.314 1.367 30 1 ADEF N#Cc1ccc(CNC=S)cc1 98208069 YVOLFTYAZWTPDD-UHFFFAOYSA-N 176.244 1.605 30 1 ADEF in-vitro CC(=O)C1=C(O)S[C@@H](C)C1=O 100842468 WVBPLRWJMNAOOS-BYPYZUCNSA-N 172.205 1.049 30 1 ADEF C[C@@H]1CC/C=C/C(=O)/C=C\C(=O)O1 105564612 WMGURONUQLCIRS-QLGZBTQXSA-N 180.203 1.393 30 1 ADEF CC=CC=CC(=O)[C@H](C)[C@@H](O)CCO 2356440357 YRJHHSKWIOOQGS-ONGXEEELSA-N 198.262 1.067 30 1 ADEF CN=CC1=C(N)CC[C@@H](C)C1 2356705667 ZAMSZEJXPKRPMU-SSDOTTSWSA-N 152.241 1.720 30 1 ADEF O=C(O)C1=Cc2ccccc2CC1=O 27199093 MAIBVQZAVNHPPL-UHFFFAOYSA-N 188.182 1.280 30 1 ADEF CSCCc1[nH]c(N)c(C#N)c1O 957864831 VNDYADNETIJHNJ-UHFFFAOYSA-N 197.263 1.080 30 1 ADEF C=C(C)[C@]12CC[C@]3(C)O[C@H]3[C@@H]1O2 257396162 CJWLGOWMMDDXLV-AATLWQCWSA-N 166.220 1.651 30 1 ADEF endogenous,in-man CO/N=C(/F)C1=C[C@H]2CCN(C1)C2 28219733 GXIVCSMUEAQZNT-UQHWUIMISA-N 184.214 1.178 30 1 ADEF COC(=O)C1=CC(C)(C)C[C@@H](C)C1=O 1772578897 FQEHMPHBWPVTJY-SSDOTTSWSA-N 196.246 1.721 30 1 ADEF C=CC[C@]1(C)C(=O)S[C@@H](C)C1=O 13673299 XNZHCQXXXKENRB-RCOVLWMOSA-N 184.260 1.800 30 1 ADEF CCCCC/N=C(/C=N/O)N(C)C 73257760 FGGDEBNQOUZMTE-LMMFKTOUSA-N 185.271 1.597 30 1 ADEF C=CC#CC#CC#C/C=C\C 238739865 CJFONSDZKXEVTQ-XQRVVYSFSA-N 140.185 1.759 30 1 ADEF O=C(O)CCO/N=C1/C[C@@H]2CC[C@@H]1C2 100786853 GROFOJLPSZMPOW-LLUJFGFTSA-N 197.234 1.654 30 1 ADEF C/C(O)=C/C(=O)c1cc(C)n(C)n1 1857647791 JTWPVVZLSVFSCR-ALCCZGGFSA-N 180.207 1.373 30 1 ADEF CC(=N/O)/C(CC(C)C)=N/O 14592059 FRRPVKKGDJELGE-MKKAVFGOSA-N 158.201 1.713 30 1 ADEF CO/N=C(\CF)C1=CCCN(C)C1 27649629 VEIAUVIBYTUEHP-PKNBQFBNSA-N 186.230 1.220 30 1 ADEF C=CCOCN1C=CN(C)C1=CN=O 1857539285 KKEPOKTYQBCZRG-UHFFFAOYSA-N 195.222 1.430 30 1 ADEF CC(C)CCn1ccnc1/C=N/O 103254418 SLESNSQLTLEORR-YRNVUSSQSA-N 181.239 1.737 30 1 ADEF CC(C)=CC(=O)/C=C(\C)CCO 158166874 SSLZOTWJLWBVOP-VQHVLOKHSA-N 168.236 1.850 30 1 ADEF C#CCN(C)CC(=C)c1ccccn1 299844502 BAVOEUZGXRIRIL-UHFFFAOYSA-N 186.258 1.660 30 1 ADEF Cc1nc(C#Cc2cccnc2)co1 13680999 KQIRWQXAQKJGBF-UHFFFAOYSA-N 184.198 1.778 30 1 ADEF CC(=O)/C([N+]#N)=C(/O)OC(C)(C)C#N 5601668 OVPMVOVVCQTDEO-UHFFFAOYSA-O 196.186 1.474 30 1 ADEF C=Nn1onc2cccc1-2 2356321572 BMUKQSFDTZUFMO-UHFFFAOYSA-N 135.126 1.045 30 1 ADEF C=Nn1ncc2ccoc21 2356284377 YUBISMMVAJLGIU-UHFFFAOYSA-N 135.126 1.093 30 1 ADEF CC=CC=CC(=O)C[C@H](CCO)OC 2356335057 SFRGJAXQGRXKMD-NSHDSACASA-N 198.262 1.475 30 1 ADEF CC(=O)C=C[C@@H]1[C@@H](C)[C@]1(C)C(C)=O 2356721182 XCRDXWBECXOVPH-FBIMIBRVSA-N 180.247 1.993 30 1 ADEF CC(=O)[C@H]1C(=O)C(C)=CC(C)(C)C1=O 85560827 JQUIHZWJQUUCHZ-QMMMGPOBSA-N 194.230 1.316 30 1 ADEF C/C(CCC#CCN(C)C)=N\O 27884224 XAXOWOWRTQJPQD-MDZDMXLPSA-N 168.240 1.182 30 1 ADEF in-vivo C=C1C(=O)O[C@H]1c1ccc(C#N)cc1 473105270 RGFTYXMZVJNVPJ-SNVBAGLBSA-N 185.182 1.712 30 1 ADEF C/C(=N\O)[C@@H](C)CC#CCN(C)C 27892138 ZCLFTHXOWJVSSU-YHTNPHCKSA-N 182.267 1.428 30 1 ADEF O=C1C=C(OC(=O)C2CC2)CCC1 8764 PIYBFCTTYBXPRU-UHFFFAOYSA-N 180.203 1.577 30 1 ADEF C=C1C(=O)O[C@@H]2CCCC[C@@H]3O[C@@H]3[C@H]12 17061075 LWGBAWDTNWXWGZ-RGOKHQFPSA-N 194.230 1.426 30 1 ADEF C/C=C\C#CC#CC/C=C\C(=O)OC 238787413 WPNNXMPFETWBBB-WXRHCNDASA-N 188.226 1.689 30 1 ADEF CC#CCCON=C1CCN(C)CC1 13780862 CECJHASJCANDPY-UHFFFAOYSA-N 194.278 1.498 30 1 ADEF C[C@@H](C=O)C[C@H]1C=CC(=O)[C@@H](C)O1 40488739 XDKBMWPZDXEOPE-IWSPIJDZSA-N 182.219 1.124 30 1 ADEF C=Nc1ncc2ccon12 2356329813 MDJZWJJFMPCLFE-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF CO/N=C(/Cl)C1=CCCN(C)C1 28218152 JZNLQVXRGSYZSL-CSKARUKUSA-N 188.658 1.447 30 1 ADEF C#CCN/N=C/Cc1ccc(F)cc1 40828508 ZMJWMBYDJFNDEY-NTEUORMPSA-N 190.221 1.577 30 1 ADEF O=C1C=C/C(=C2\C=NNS2)C(O)=C1 96300939 UOGYMCUYEURRTN-VURMDHGXSA-N 194.215 1.059 30 3 ADEF C[N+](=O)[C@H]1C(=O)Nc2ccccc21 169304847 VSDPZSCBVIHBLD-MRVPVSSYSA-O 177.183 1.089 30 3 ADEF C[N+](=O)[C@@H]1C(=O)Nc2ccccc21 169304848 VSDPZSCBVIHBLD-QMMMGPOBSA-O 177.183 1.089 30 3 ADEF O=C1C(O)=C(O)OC12CCCCC2 101195188 BSLQDHAHAKBVIE-UHFFFAOYSA-N 184.191 1.574 30 1 ADEF CCCC(=N/O)/C(CC)=N/O 238785763 FZWHDVKJTJDVRR-FFELTBSMSA-N 158.201 1.857 30 1 ADEF CCC=C1C(=O)CC[C@@H]1CC(=O)OC 1857765063 JCWGMMVEEJLDLM-MRVPVSSYSA-N 196.246 1.865 30 1 ADEF COC1=Cc2coc(C)c2C(=O)C1=O 14589678 SJJQVWSHTVOEAB-UHFFFAOYSA-N 192.170 1.341 30 1 ADEF N[C@@H](CS)COCc1ccccc1 28255050 QOTONXGZIWACHG-SNVBAGLBSA-N 197.303 1.460 30 1 ADEF CN(C)CC(CS)CS 103295461 KMYCRBNZESERDM-UHFFFAOYSA-N 165.327 1.024 30 1 ADEF C=Nc1o[nH]c2cncc1-2 2356401472 GLNQHOVVNAKUFB-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF CCCCC=C(C)C(=O)[C@@H](C)C(N)=O 2356327849 JZDUBTRQFFMDRN-SECBINFHSA-N 197.278 1.813 30 1 ADEF CC=CC#CC[C@@H]1CCC(=O)O1 2356392821 QHKZTHGUDZNKEB-SECBINFHSA-N 164.204 1.662 30 1 ADEF CN(C)CC[S@+](O)c1ccccc1 3685011 QFKOXDPVPXSFRW-CYBMUJFWSA-N 198.311 1.698 30 1 ADEF CC1=CC[C@@]2(C#N)CC[C@H]1[C@@H]2O 102946926 CHNUITIQPYYPJL-UTLUCORTSA-N 163.220 1.617 30 1 ADEF CC#Cc1nc2cncc(Cl)c2[nH]1 587953236 HTKSSRQKMFBNIL-UHFFFAOYSA-N 191.621 1.983 30 1 ADEF C=Nc1cn2occc2n1 2356673337 HMRAIJXJWSGFNR-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C=C1C(=O)OC[C@@H]1[C@H](O)CC(C)(C)C 2356679930 MSBUMWNIROBQKC-DTWKUNHWSA-N 198.262 1.513 30 1 ADEF CC(=O)/C=C/C=C(\C)CO 4652535 CZHVRQOHHDVSOA-HJIKTHEYSA-N 140.182 1.070 30 1 ADEF in-vitro C=CC[N+]1(C)[C@@H]2CC[C@@H]1CC(O)C2 3656816 SDNMXQHFYFCRPC-QYNFOATHSA-N 182.287 1.305 30 1 ADEF C=C1C(=O)O[C@H]2[C@H]3CC[C@H](C3)[C@H]12 25984896 DIHDLUOQJUUOHH-XGEHTFHBSA-N 164.204 1.514 30 1 ADEF CS(=O)(=O)/N=C/Oc1ccccc1 64633399 BNTUIBWFGLKYBD-VQHVLOKHSA-N 199.231 1.053 30 1 ADEF in-vitro CCCCN=CC=S 2356779762 DEHWMQMIKPOPRS-UHFFFAOYSA-N 129.228 1.857 30 1 ADEF N=C(N)c1ccc(CS)s1 28009963 CKSGLTOWMYFVDC-UHFFFAOYSA-N 172.278 1.462 30 1 ADEF O/N=C/c1nc(-c2ccccc2)no1 28229249 VIWUTBBFLPMIBS-UXBLZVDNSA-N 189.174 1.545 30 1 ADEF C=CC=CCC1=C(C)[C@@H](O)CC1=O 2356564130 IVGYSSJKFLEVIX-JTQLQIEISA-N 178.231 1.769 30 1 ADEF C#CC#CC=C1C=C[C@]2(CC=CO2)O1 2356585901 FQJAALZPVDZKMY-LBPRGKRZSA-N 184.194 1.724 30 1 ADEF C=Nc1cn2cncc2o1 2356736684 IIEZXGXUIMSTNC-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C[C@@H]1CCC=CC(=O)C=CC(=O)O1 2356399472 WMGURONUQLCIRS-MRVPVSSYSA-N 180.203 1.393 30 1 ADEF CC(C)(C)C1=CC=C/C(=C\NO)C1=O 100549459 GFFJPXYSQDICKT-BQYQJAHWSA-N 193.246 1.961 30 3 ADEF CCCCN1CCCN=C1/C=N/O 73199561 YEONFGVCBBWMFP-DHZHZOJOSA-N 183.255 1.351 30 1 ADEF S[C@H]1CCCS1 32163941 MBURDTXKYKCZEZ-SCSAIBSYSA-N 120.242 1.769 30 1 ADEF endogenous,in-man CC=C1C=CC2=C1C(=O)CCN2 2356655475 GPMLOKDWIQLIST-UHFFFAOYSA-N 161.204 1.319 30 1 ADEF CC[C@H](C)[C@H](O)S 95618227 MRVKDGZLSALAIU-CRCLSJGQSA-N 120.217 1.281 30 1 ADEF endogenous,in-man C=C1[C@H]2CC[C@@H](C1(C)C)[C@]2(O)OC 85546612 ULXVYNSMRQSIMB-WCABBAIRSA-N 182.263 1.944 30 1 ADEF biogenic,in-vitro C=CC[S@](=O)C/C=C/S 107542914 HSVQDVSVQIMRSS-CDAZIORVSA-N 162.279 1.365 30 1 ADEF in-vivo CC[C@H](C)N=CC=S 2356576262 ULYIOCIIUOQSIP-LURJTMIESA-N 129.228 1.855 30 1 ADEF C/C(=N\O)[C@H](C)CC#CCN(C)C 27892147 ZCLFTHXOWJVSSU-HNLKAFMCSA-N 182.267 1.428 30 1 ADEF C#CCC#CC#CCC=CC(=O)O 2356600101 ABNISQLIZNFVTJ-UHFFFAOYSA-N 172.183 1.047 30 1 ADEF C=C1C(=O)ON(C)[C@@H]1[C@@H](C)CCC 35923618 QPSHSPMLIWPGEK-IONNQARKSA-N 183.251 1.751 30 1 ADEF C=C(C)[C@]12CC[C@]3(C)O[C@@H]3[C@@H]1O2 100781376 CJWLGOWMMDDXLV-XFWSIPNHSA-N 166.220 1.651 30 1 ADEF endogenous,in-man C#Cc1cncc([C@H]2C[C@@H]3CC[C@@H]2N3)c1 100056388 LHXSTKICBBCVNX-XQQFMLRXSA-N 198.269 1.671 30 1 ADEF C=Nc1ccc2ncon12 2356564141 JITLIWPEXZWQNO-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF N#CCO/N=C(\C#N)c1ccccc1 6095557 PYKLUAIDKVVEOS-JLHYYAGUSA-N 185.186 1.454 30 1 ADEF in-vitro C=C[C@H]1O[C@H]1C=CC#CC#CC#CC 2356780560 ZJMXHGIVVFPAJY-OLZOCXBDSA-N 182.222 1.526 30 1 ADEF C[C@H](C=O)C[C@H]1C=CC(=O)[C@H](C)O1 27312730 XDKBMWPZDXEOPE-XHNCKOQMSA-N 182.219 1.124 30 1 ADEF CC#CC#CC#C/C=C/[C@H]1CC=CO1 13480073 IILULJQHPCSNET-FROQITRMSA-N 182.222 1.875 30 1 ADEF CC#Cc1nc2cccc(C(N)=O)c2[nH]1 587953996 YEJIADWAPGLWMM-UHFFFAOYSA-N 199.213 1.033 30 1 ADEF C=CCC/C=C/CC(=O)NCC(=O)O 1561528179 ITDQUNWAOVYDLN-AATRIKPKSA-N 197.234 1.100 30 1 ADEF CC(C)O/N=C1\CN2CC[C@@H]1C2 27895630 ZFAMTDWBRCFPHP-KGSKPCQNSA-N 168.240 1.103 30 1 ADEF CC=CC#CC#CC=CC=CCO 2356424314 NOUPECCRGPYHGL-UHFFFAOYSA-N 172.227 1.674 30 1 ADEF CC[C@@H](C)[C@H](O)S 95618226 MRVKDGZLSALAIU-RFZPGFLSSA-N 120.217 1.281 30 1 ADEF endogenous,in-man C=C[C@@H](O)C/C=C\[C@@H](O)/C=C\CC 535384654 FYXKYWVJJJIYHK-XTLZWWKDSA-N 182.263 1.807 30 1 ADEF in-vitro CC1=C2C(=O)ON=C2CC(C)(C)O1 1772653721 RKNGHOPIJSRQLK-UHFFFAOYSA-N 181.191 1.372 30 1 ADEF C#CC#CC#CC#CC1(O)CCCCC1 5827972 ZZCVPLIDWNZXDS-UHFFFAOYSA-N 196.249 1.325 30 1 ADEF CO/N=C1/Cc2ccccc2C[C@@H]1N 62154007 KWRFUHAZNJFLCO-KAMHRAILSA-N 190.246 1.115 30 1 ADEF CCCc1occc(=O)c1CC=O 3978806 AOJCEJLTPMUITR-UHFFFAOYSA-N 180.203 1.334 30 1 ADEF N#CC(C#N)NNc1ccc(F)cc1 103194316 PMKPOJFFCLHLQR-UHFFFAOYSA-N 190.181 1.158 30 1 ADEF CC/C(=N\Nc1cccnc1)C(=O)O 1911577748 BVIYNJUZVAVNHG-XYOKQWHBSA-N 193.206 1.344 30 1 ADEF N#CC(C#N)C(=O)c1ccc(O)cc1 169685019 QVNWVYWUJBWEDI-UHFFFAOYSA-N 186.170 1.238 30 1 ADEF CO/N=C(\F)[C@H]1CN2CCC1CC2 13775998 DNYJYFSXGOMRNZ-HXFLENJLSA-N 186.230 1.258 30 1 ADEF in-vivo C#C[C@H](CC)ON=C1CCN(C)CC1 13780858 RXGUIBOXRUERRJ-LLVKDONJSA-N 194.278 1.496 30 1 ADEF C=C[C@]1(C)SC(=O)C=C1O 101124268 UVABYLYXKLNBDK-ZETCQYMHSA-N 156.206 1.646 30 1 ADEF C=Nc1nc2cocc2[nH]1 2356283521 QJDIYKWJWDXGPL-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF O/N=C/C=C\c1ccc2c(c1)OCO2 100532900 LDBRDADSDVDTMR-HLIKZBIASA-N 191.186 1.889 30 1 ADEF O=C(O)[C@@H](S)c1ccc(F)cc1 34383570 XBXXJFSZYBFKQS-ZETCQYMHSA-N 186.207 1.881 30 1 ADEF [N-]=[N+]=Nc1[nH]ccc2ncnc1-2 100785732 APJKZRHOYWFSPY-UHFFFAOYSA-N 160.140 1.851 30 1 ADEF O=C(O)[C@@H](CC1CCC1)[C@@H]1CO1 1857750440 FEOSGSOGAMPQLI-YUMQZZPRSA-N 170.208 1.276 30 1 ADEF C=C1[C@@H](O)C[C@H]2C(=O)[C@@H]1C2(C)C 14657427 QUTUSZBTKJKDDB-BIIVOSGPSA-N 166.220 1.149 30 1 ADEF C=Nc1c[nH]c2ocnc12 2356283545 QWSUJTQNTGTKMP-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF Oc1ccc([C@@H]2OC[C@H]3O[C@@H]3O2)cc1 2356719326 VAVWPUISYXXUCV-OPRDCNLKSA-N 194.186 1.163 30 1 ADEF CCC#CCO/N=C1\CN2CC[C@@H]1C2 27901210 FTLMHKNWSZNHPE-PJSNMCHCSA-N 192.262 1.108 30 1 ADEF Cc1nnsc1/C=[N+](\[O-])C(C)(C)C 40981200 ZRIWDMKNOGACPR-WZUFQYTHSA-N 199.279 1.574 30 1 ADEF C=C1[C@@H](CC(N)=O)[C@H]1CCCC 25968618 GLLVRGYMYUTTMW-DTWKUNHWSA-N 167.252 1.854 30 1 ADEF CCC(CC)=N/N=C1/NC(=O)CS1 27828282 ZNROEYLLJWIOHY-UHFFFAOYSA-N 199.279 1.381 30 1 ADEF CO/N=C(\C)[C@@H](C)CC#CCN(C)C 27892126 NTTPSZULKXAEFZ-IUZMTQGWSA-N 196.294 1.600 30 1 ADEF C=Nn1cc2nccc-2o1 2356284073 MQDYPTHMRRTMBZ-UHFFFAOYSA-N 135.126 1.045 30 1 ADEF CC=CC#CC#CC=CC(=O)O 2356723919 XFJJYWHEBHHXPH-UHFFFAOYSA-N 160.172 1.210 30 1 ADEF C#CCCc1ccccc1/C=[N+](/C)[O-] 36387627 FBCSOHBXAFPZNH-RAXLEYEMSA-N 187.242 1.811 30 3 ADEF C=C1C(=O)O[C@@]2(C)[C@@H]3CC[C@H](C3)[C@H]12 105356269 SDEVQQAGBWZTRK-REIXXSIJSA-N 178.231 1.904 30 1 ADEF CC1(C)[C@H]2CC[C@@H]1C(=O)[C@@H](C=O)C2 31852577 LNGFSNVHOAMMOV-HRDYMLBCSA-N 180.247 1.827 30 1 ADEF C#CCN/N=C/Cc1ccc(C)cc1 40829223 FGUQUGXGBIPPCO-GXDHUFHOSA-N 186.258 1.746 30 1 ADEF COC[C@H]1CCC=C(/C=N/O)C1 28246220 JKBZFXDAUDHUTM-CMWXKVOJSA-N 169.224 1.819 30 1 ADEF in-vitro C=CC#C[C@@H](C#CC=CC)OC(C)=O 2356461973 AICSRABMYGTSBV-LBPRGKRZSA-N 188.226 1.687 30 1 ADEF Cc1cccc(S(=O)(=O)[C@H]2CO2)c1 96923573 NBXPBHUFSXUJGW-VIFPVBQESA-N 198.243 1.125 30 1 ADEF CC(C)=NOC[C@H]1CCCN1C 28456004 XHBRUUSJRCHUBZ-SECBINFHSA-N 170.256 1.493 30 1 ADEF CC=CC#CC[C@H]1CCC(=O)O1 2356392822 QHKZTHGUDZNKEB-VIFPVBQESA-N 164.204 1.662 30 1 ADEF CC#Cc1ccc(C(=O)[C@H](C)O)s1 14507424 SCYSKAYYGMVKBN-ZETCQYMHSA-N 194.255 1.683 30 1 ADEF C=Nn1cc2ccnc-2o1 2356379270 MYWNXVYQGMXGRE-UHFFFAOYSA-N 135.126 1.045 30 1 ADEF C=CC/N=C(\C)C1=C(O)O[C@@H](C)C1=O 8686441 DBSRJRZMSHZGEA-KEXZDQNZSA-N 195.218 1.391 30 1 ADEF C=Nc1[nH]oc2nccc1-2 2356283790 BFURDUYXHRHJRE-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF C/C=C\C#CC#CCCC(=O)OC 13433941 SUBPZNAQAWTPJI-ARJAWSKDSA-N 176.215 1.523 30 1 ADEF C=CCC1=C(C(=O)O)CC[C@H]1O 1772654897 HNFGPUNDGWYIDT-MRVPVSSYSA-N 168.192 1.098 30 1 ADEF CCC[n+]1ccc(/C=N/O)cc1 40834514 DPGVOQFHVPMHFE-UHFFFAOYSA-O 165.216 1.192 30 1 ADEF C#CCN/N=C/Cc1ccccc1F 45496817 NPROCHHTVKSBJN-NTEUORMPSA-N 190.221 1.577 30 1 ADEF O=C1COC(O)=C1Cc1ccccc1 102909584 FPANUSBEZVQELD-UHFFFAOYSA-N 190.198 1.598 30 1 ADEF CC#Cc1nc2cccc(O)c2[nH]1 587953454 LTGPYNIMGCQEAT-UHFFFAOYSA-N 172.187 1.640 30 1 ADEF CC#CC#CC=C[C@H]1OCCC[C@H]1O 2356664033 DTZGSVQZSHOFEV-VXGBXAGGSA-N 190.242 1.109 30 1 ADEF CC=C(C[C@@H](N)C=O)SC 2356707306 QGGKLULTDOPRBA-ZCFIWIBFSA-N 159.254 1.170 30 1 ADEF C=CCC[C@H]1CC(=O)[C@@H]2C=CC(=O)[C@H]12 169350691 NGQJLNPBSNIYLX-HOTUBEGUSA-N 190.242 1.913 30 1 ADEF C[S@](=O)/C=C/CCC#N 221675692 ACRZQJXIRZKGCB-DNQSNQRASA-N 143.211 1.182 30 1 ADEF C=C[C@@]1(C)CC[C@]2(OC(=O)C=C2C)O1 473127367 WCIOWRROHSVPON-QWRGUYRKSA-N 194.230 1.941 30 1 ADEF c1c2c(cc3c1OCO3)[C@@H]1O[C@@H]1C2 28089434 FPKCBWYXZINSCN-ZJUUUORDSA-N 176.171 1.411 30 1 ADEF C#CCN(C)CC(=C)c1ccoc1 299844746 XNOAVYSZDBWHTC-UHFFFAOYSA-N 175.231 1.858 30 1 ADEF C=CCCCCC(=C=O)NCC(=O)O 1561528219 OEFQVBVKPTYRNN-UHFFFAOYSA-N 197.234 1.123 30 1 ADEF CCO/N=C\c1ccc(O)c(O)c1 45259594 XMXAPNDTHZRELH-POHAHGRESA-N 181.191 1.468 30 1 ADEF C=C[C@@](C)(O)CCC=C(C)C(N)=O 2356710945 ZSFBNUBMKXAEFD-SNVBAGLBSA-N 183.251 1.135 30 1 ADEF CC=CC#CC#CC=CCOC(C)=O 2356564192 UMCLGRSXAWVDFB-UHFFFAOYSA-N 188.226 1.689 30 1 ADEF CC=CC(=O)C[C@@H]1C[C@H](O)CCO1 2356695789 XAUNHJUQNVIPMK-NXEZZACHSA-N 184.235 1.062 30 1 ADEF C/C(O)=C\C(C)=N\[C@H](C)C(=O)O 103544117 QEDBFTQEDXTEGE-CNJISICKSA-N 171.196 1.382 30 1 ADEF C=CC(C)=C[C@@H](O)[C@H]1OC1(C)C 2356422428 CBSSJRUNXRLTBZ-RKDXNWHRSA-N 168.236 1.657 30 1 ADEF CC(C)OC(=O)[C@]1(C)[C@H](C)CC=[N+]1[O-] 28958453 UJITXAIHZBXPFU-SCZZXKLOSA-N 199.250 1.318 30 1 ADEF CN(C)/C(CN=O)=N\C1CCC1 169726205 FQRGZFZQLFRDLY-NTMALXAHSA-N 169.228 1.265 30 1 ADEF C/C(O)=C1/CC(=O)C2=C1CCCN2 95620442 BJPWZQDKNZJLFC-SOFGYWHQSA-N 179.219 1.429 30 1 ADEF endogenous,in-man CC=C1C=C[C@@H]2N(O)CC[C@H]3O[C@@]123 2356723060 XNWMFQMNRHJEBS-AEJSXWLSSA-N 179.219 1.104 30 1 ADEF C=C[C@@]1(O)CC[C@@H](O)C(C)(C)C1 2356803816 XLRJMFXKCUDJDZ-PSASIEDQSA-N 170.252 1.475 30 1 ADEF CC(C)=C1CC[C@@H](CN(C)C)C1=O 1625837 PHWBRSYEBUKEGS-VIFPVBQESA-N 181.279 1.864 30 1 ADEF O/N=C/C1=C[C@@H]2C=C[C@@H]1CC2 101186314 CXWQOWJEKGODJQ-RPUWKKFESA-N 149.193 1.969 30 1 ADEF CC#CC#CC=C=C[C@@H]1CCC(=O)O1 14449103 YKVMBZUGPYHYLZ-PLNQYNMKSA-N 186.210 1.430 30 1 ADEF CC1(C)C(=O)[C@]2(C#N)CC[C@@H]1C2 102949977 HHIRPLGIOGJKJP-GMSGAONNSA-N 163.220 1.905 30 1 ADEF CC#Cc1nc2ccc(C)nc2[nH]1 587953188 HGUBWPSZCMMUNK-UHFFFAOYSA-N 171.203 1.638 30 1 ADEF CC#CC#CC#C/C=C\[C@@H]1CCCO1 14614418 AUFVCWBXKLTXEO-CHOZFAJLSA-N 184.238 1.752 30 1 ADEF N#CC[C@H]1C(=O)Oc2cccc(O)c21 238786074 KXGUZFQUDJAKNH-ZCFIWIBFSA-N 189.170 1.308 30 1 ADEF CC#CC#CC=CCCCOC(C)=O 2356712507 FDBOFDOLUKTZBI-UHFFFAOYSA-N 190.242 1.913 30 1 ADEF C=C(CO)CCCC(C)=CCO 2356761887 KTRBKSRKPJSTKT-UHFFFAOYSA-N 170.252 1.644 30 1 ADEF CN1C[C@@H]2CC(=O)CC[C@@H]2C[C@H]1C#N 31841041 NHACCUQFWWCSRQ-UTLUCORTSA-N 192.262 1.199 30 1 ADEF C/C=C/C#CC#CC/C=C\C(=O)OC 238787415 WPNNXMPFETWBBB-ZYHQMMTJSA-N 188.226 1.689 30 1 ADEF C=Nc1nc2ccoc2[nH]1 2356346987 GZCIFTXUSKPVDP-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF C=C1[C@H]2[C@@H](CO)C[C@@H]([C@@H]2O)C1(C)C 2356367420 CMHUHEXEXCYECC-KATARQTJSA-N 182.263 1.188 30 1 ADEF N#CC#C/C=C1/CCCO1 14723527 MYHYKLZHVFNEEB-YWEYNIOJSA-N 133.150 1.208 30 1 ADEF N#Cc1nc2ccccc2c(=O)s1 26386514 QMLPGEAOHZZDIL-UHFFFAOYSA-N 188.211 1.528 30 1 ADEF O=C1ON=C2C3C[C@H]4C[C@H](C3)CC12C4 101911872 HKKDMVYOCNXWEJ-LJISRJRGSA-N 191.230 1.726 30 1 ADEF CC(C)NC(=O)[C@@H](C#N)C(C)(C)C 103179553 GPWDBYUXGPPFBQ-MRVPVSSYSA-N 182.267 1.697 30 1 ADEF C[C@H]1CC=C(/C=N/O)[C@@H](C)O1 26839170 HLLHRZVCCPRVSH-HABGXRJHSA-N 155.197 1.570 30 1 ADEF CC[C@H](C)[C@@H](C(=O)O)[N+](C)(C)C 85945216 WEFWRGFGKPRQQC-YUMQZZPRSA-O 174.264 1.192 30 1 ADEF COc1cccc(/C=N/O)c1C 96173254 UECNEXHXAFYUAG-UXBLZVDNSA-N 165.192 1.812 30 1 ADEF CC#Cc1nc2ccnc(OC)c2[nH]1 587953444 LGEZVLVQDGXKAG-UHFFFAOYSA-N 187.202 1.338 30 1 ADEF C=C1C(=O)ON(C)[C@H]1c1ccccc1 40556637 AYHXVTKNLWMHRF-SNVBAGLBSA-N 189.214 1.688 30 1 ADEF C[C@H]1CC#CCOC(=O)CCCC1=O 1617259 KYFIMMHNHSRTKU-VIFPVBQESA-N 194.230 1.312 30 1 ADEF CC#CC#CC=C[C@@H]1OCCC[C@H]1O 2356664030 DTZGSVQZSHOFEV-NEPJUHHUSA-N 190.242 1.109 30 1 ADEF C/C=N\OC[C@@H]1CCCN1C 28373162 QTLXSRJGECVFKB-CLJBBPMWSA-N 156.229 1.103 30 1 ADEF CC#CC#CC#CC=CC(=O)OCC 2356439383 PEJCNWUOUGWYFT-UHFFFAOYSA-N 186.210 1.136 30 1 ADEF N[C@@H](Cc1ccccc1)[P+](=O)O 33939157 IXIUFMIMFVWCFS-MRVPVSSYSA-O 184.155 1.249 30 3 ADEF CC1=CC[C@]2(C#N)CC[C@H]1[C@@H]2O 5757661 CHNUITIQPYYPJL-KXUCPTDWSA-N 163.220 1.617 30 1 ADEF C=C[C@@H]1[C@@H](C(=C)C)OC(=O)[C@@H]1C 14690830 RWPMUILWEWHZKN-HRDYMLBCSA-N 166.220 1.926 30 1 ADEF CCOC(=O)[C@@]1(CC)C[C@H](C)C=[N+]1[O-] 28655017 UPJJQYXLGCHKFM-WCBMZHEXSA-N 199.250 1.319 30 1 ADEF CC(=O)C=C[C@@H](CC(=O)O)C(C)C 2356500330 UPLYFEVRLSBCHR-VIFPVBQESA-N 184.235 1.879 30 1 ADEF CC[C@@H](C)OC(=O)[C@@]1(C)C=CC=[N+]1[O-] 28570029 WYZXGGZTXHFAKT-PSASIEDQSA-N 197.234 1.238 30 1 ADEF CS[C@@H](C)/C(C)=N\O 100076434 WDQAHRJGGIAFLZ-YIWIKUPCSA-N 133.216 1.588 30 1 ADEF in-vitro C=Nc1cc2nccn2o1 2356283105 DJOATBREIZPGAM-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C=C(C)[C@H](O)CCC(C)=CCO 2356680358 FRUCUVNBDSNCEC-SNVBAGLBSA-N 170.252 1.642 30 1 ADEF CC=CC#CC=CC(=O)OC 2356742568 HFSLRPOLEJCQSY-UHFFFAOYSA-N 150.177 1.295 30 1 ADEF CC1(C)[C@@H]2C[C@@H]1C(CO)=CC2=O 100042595 ASMNARPOFDJRQZ-HTQZYQBOSA-N 166.220 1.150 30 1 ADEF biogenic,in-vitro C[C@@H]1OC2(CCN(C)CC2)C/C1=N\O 13741166 AOLIHOHUBWJEAX-QMIUEANQSA-N 198.266 1.090 30 1 ADEF Cc1occc1OC(=O)[C+]1C=CC=N1 70455500 NHJLWHGDNXHCBT-UHFFFAOYSA-N 190.178 1.666 30 1 ADEF biogenic,in-vitro CC1=C[C@@H](C)C(=O)C(=O)C(C)=C1 957825101 GCLLLHSEPAKJRW-SSDOTTSWSA-N 164.204 1.667 30 1 ADEF CC(=O)C=C[C@H]1[C@@H](C(C)=O)[C@@H]1C 2356456343 ADNDAPRXIIPWCD-SZEHBUNVSA-N 166.220 1.603 30 1 ADEF C=C1COC2(CCN(C)CC2)C1 13741163 DTZOHJVUPMEYBH-UHFFFAOYSA-N 167.252 1.427 30 1 ADEF CC1(C)CC(O)=C/C(=N/CCO)C1 104088168 XXGPBHSIHQHEJR-FLIBITNWSA-N 183.251 1.682 30 1 ADEF CC(C)=NOC[C@@H]1CCCN1C 28456002 XHBRUUSJRCHUBZ-VIFPVBQESA-N 170.256 1.493 30 1 ADEF C=CC=CC#CC#CC#CC#CC 2356613561 PXQLZFYDZKYLPY-UHFFFAOYSA-N 164.207 1.762 30 1 ADEF C=CC[C@H]1C(=O)C=C(CCC)[C@@H]1O 2356790014 DZRLRORLYAUMSE-ONGXEEELSA-N 180.247 1.849 30 1 ADEF COC[C@@H]1CC=C(/C=N/O)C1 26832069 UIVMDKRDCPWLNN-CBVZUMJXSA-N 155.197 1.429 30 1 ADEF CCCCCn1cc[n+](C)c1/C=N/O 103253219 HDDTYXISEOQJOY-UHFFFAOYSA-O 196.274 1.311 30 1 ADEF CO/N=C/c1cc(F)c(F)cc1O 261134743 LUEVKMYKHJGIEC-NYYWCZLTSA-N 187.145 1.651 30 1 ADEF CC#Cc1nc2cc(N)c(N)cc2[nH]1 587953161 GJDXNBXVFSTVGC-UHFFFAOYSA-N 186.218 1.099 30 1 ADEF C=C[C@H](O)CC#C[C@H](O)C=CCC 2356343463 PGQGHRFGAAUNBD-WDEREUQCSA-N 180.247 1.254 30 1 ADEF O=C1C=CC2=CC=NC2=C1 18556274 JBXRLVPILRXPNH-UHFFFAOYSA-N 131.134 1.020 30 1 ADEF in-vitro C=Nc1cn2ccoc2n1 2356283730 YWSMTPBUMQBASH-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C/C=C/C#CC#C/C=C\C(=O)OC 70454266 GXPDZHWFJLUFGY-YKNGABIKSA-N 174.199 1.299 30 1 ADEF biogenic,in-vitro O=C1C(O)=C(O)O[C@H]2CCCC[C@@H]12 100784244 IUDHDJWIYCLTIJ-RITPCOANSA-N 184.191 1.430 30 1 ADEF C=Nc1cc2c[nH]nc2o1 2356611028 HDUNCWYCOIUXLN-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF N[C@H](C=O)Cc1cccc2ccccc12 101279165 VDSBYCKQQBUKLD-LBPRGKRZSA-N 199.253 1.909 30 1 ADEF in-vitro C=CC=C(C)COCC(=O)C#CC 2356317519 YLEYOMRGDXMHSG-UHFFFAOYSA-N 178.231 1.728 30 1 ADEF CN=CC1=C(O)CC(C)(C)CC1=O 2356829275 IWSNTGXSLSXDJS-UHFFFAOYSA-N 181.235 1.888 30 1 ADEF C=C[C@H](O)C/C=C\[C@@H](O)/C=C\CC 535384652 FYXKYWVJJJIYHK-MHLOSVABSA-N 182.263 1.807 30 1 ADEF in-vitro C=C1C[C@]2(C)[C@@H](O)CCC(=C)[C@H]2C1=O 2356584535 GXBYKIQHQTVIJN-JBLDHEPKSA-N 192.258 1.849 30 1 ADEF C#CCN(C)[C@H](C)CCC(=O)OCC 27193363 KMEGUGJMOGFRAA-SNVBAGLBSA-N 197.278 1.283 30 1 ADEF CC#C/C=C1\C=C[C@@]2(CCCO2)O1 238748640 VMCZMVDAZBWPGJ-IGLBNKAOSA-N 176.215 1.987 30 1 ADEF C=CCOCN1C=CN(C)/C1=C/N=O 136851887 KKEPOKTYQBCZRG-CLFYSBASSA-N 195.222 1.430 30 1 ADEF C/C=C/C#CC#CC#C/C=C/[C@@H]1CO1 214911947 POQSPBWTSFABAV-DXFRQSKKSA-N 182.222 1.528 30 1 ADEF CC#Cc1nc2cnc(Cl)[nH]c-2n1 587953902 VTUWASGEHFENQE-UHFFFAOYSA-N 192.609 1.329 30 1 ADEF CC(=O)CCC#CCN1CCCC1 2038241 DBUFGNBWZXFABF-UHFFFAOYSA-N 179.263 1.455 30 1 ADEF in-vivo CN=CC1=C(O)c2ccccc2C1=O 2356810967 BCXATVHLOPBFLK-UHFFFAOYSA-N 187.198 1.853 30 1 ADEF C#CC#C/C=C1\C=C[C@@]2(CC=CO2)O1 238760638 FQJAALZPVDZKMY-IGEMTJHASA-N 184.194 1.724 30 1 ADEF C[C@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2C=CC1=O 473089887 MOWVWDROAUDHNC-WHQQTDPMSA-N 194.230 1.329 30 1 ADEF C=Nc1cc2nc[nH]c2o1 2356284301 VUAMFRJUNLSWJH-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CC1=CC(=O)C(C(C)C)=C(O)C1=O 85879045 XCTGBWRNPBNMNX-UHFFFAOYSA-N 180.203 1.553 30 1 ADEF CC#Cc1nc2c(C)nccc2[nH]1 587953712 PPSMTVCHOLGTKI-UHFFFAOYSA-N 171.203 1.638 30 1 ADEF C=Nn1ncc2cocc21 2356283903 GJAWRIWNGIFECW-UHFFFAOYSA-N 135.126 1.093 30 1 ADEF C=CC[C@H]1C(=O)C(O)=C2C=CCO[C@H]21 2356712737 MEGIWLXMJIJNNJ-CPCISQLKSA-N 192.214 1.529 30 1 ADEF CC1(C)C/C(=N/O)C=CO1 102405893 QIDRYIMRFYYANF-SOFGYWHQSA-N 141.170 1.529 30 1 ADEF C[C@H](CC#CCN(C)C)CN=O 169721425 DMQFXDRNMHZPER-SECBINFHSA-N 168.240 1.344 30 1 ADEF CC#CC#CC#CC=CC=CCCCO 2356509647 WWKACWAQDXLZAV-UHFFFAOYSA-N 198.265 1.901 30 1 ADEF C=CC#CC#CC#CC#CC=CC 2356567162 KBEMPFYJJCTZIG-UHFFFAOYSA-N 164.207 1.762 30 1 ADEF C=C1C[C@H]2CC(=O)[C@@H](O)[C@H](C1)C2 102923000 BOHQHZMOKZGKRF-MRTMQBJTSA-N 166.220 1.293 30 1 ADEF C=C1[C@H]2[C@H](CO)C[C@@H]([C@H]2OC)C1(C)C 2356367033 UZFSQUKFFLHMMM-XWLWVQCSSA-N 196.290 1.842 30 1 ADEF C#CC[C@H](C)ON=C1CCN(C)CC1 13780867 BDDOQUANFGDWCH-JTQLQIEISA-N 194.278 1.496 30 1 ADEF N[C@H](CS)COCc1ccccc1 28255054 QOTONXGZIWACHG-JTQLQIEISA-N 197.303 1.460 30 1 ADEF CCCCNC(=O)[C@@H](C)CS 103237299 BYFKTQSULOZXJY-ZETCQYMHSA-N 175.297 1.469 30 1 ADEF N/N=C/Cc1ccc(Cl)cc1 103206666 OSLOJPNIKXNOBN-IZZDOVSWSA-N 168.627 1.827 30 1 ADEF CC(=O)C1=C(O)[C@@H](C)C(O)=CC1=O 100201890 XHTXXEBWFGEUAC-BYPYZUCNSA-N 182.175 1.048 30 1 ADEF in-vitro C=CC(=O)CCCOC(C)=O 2356722877 RXRUTODEGWRIMM-UHFFFAOYSA-N 156.181 1.085 30 1 ADEF CC#CC#CC=C[C@H]1CC=CO1 2356394946 JTOVZYFJKXWWEJ-NSHDSACASA-N 158.200 1.872 30 1 ADEF C=C1[C@@H](O)C[C@@H]2C[C@@H]1C2(C)C 100203176 LCYXQUJDODZYIJ-CIUDSAMLSA-N 152.237 1.970 30 1 ADEF endogenous,in-man O=C(O)CCO/N=C/C1CCC1 29216099 DXAWJICRTVVIIE-RMKNXTFCSA-N 171.196 1.264 30 1 ADEF C/N=C1\C=C(O)c2ccccc2C1=O 100971717 QXYIMBZXHNDVKO-FMIVXFBMSA-N 187.198 1.853 30 1 ADEF C=C(COC(=O)C(C)=CC)[C@@H](C)O 2356545779 ZXIXPJWAJGFLEJ-SECBINFHSA-N 184.235 1.433 30 1 ADEF O/N=C/C1=C[C@H]2C=C[C@H]1CC2 101186305 CXWQOWJEKGODJQ-WOHCZSAUSA-N 149.193 1.969 30 1 ADEF in-vitro C=C(O)C(C)C 118090844 NSPPRYXGGYQMPY-UHFFFAOYSA-N 86.134 1.714 30 1 ADEF CCCC#CC#CC/C=C/C(=O)OC 238744530 YFCDKJSMWASFSW-ZHACJKMWSA-N 190.242 1.913 30 1 ADEF C=CCC1=C(C(=O)O)CC[C@@H]1O 1772654898 HNFGPUNDGWYIDT-QMMMGPOBSA-N 168.192 1.098 30 1 ADEF NCCCO/N=C\c1ccc(F)cc1 45258748 YYDCIANTAHWWDD-JYRVWZFOSA-N 196.225 1.525 30 1 ADEF C=CCCCn1ccnc1/C=N/O 103254413 HYDVJJJNOATPPP-DHZHZOJOSA-N 179.223 1.657 30 1 ADEF O=C1C[C@@H]2[C@@H](C=CC23CCCC3)N1O 17213536 DYLMJNDPXVGSEE-RKDXNWHRSA-N 193.246 1.723 30 1 ADEF CC1(C)[C@@H]2CC[C@@H]1C[C@H](C=O)C2=O 195517907 LNGFSNVHOAMMOV-IWSPIJDZSA-N 180.247 1.827 30 1 ADEF C=Nc1ccn2ocnc12 2356343440 OQSVBYJVGXZNCG-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C=C1[C@H]2[C@H](CO)C[C@@H]([C@H]2O)C1(C)C 2356367419 CMHUHEXEXCYECC-AATLWQCWSA-N 182.263 1.188 30 1 ADEF CC(C)(C)/[N+]([O-])=C\c1cccnc1 100072197 DVGXGOTVCRSYCP-XYOKQWHBSA-N 178.235 1.809 30 1 ADEF CNC[C@H](O)/C=C(\CC(C)C)C(C)=O 96178209 LXNXQPDFBZLRGF-CDCCAWJDSA-N 199.294 1.128 30 1 ADEF C=Nc1ccc2o[nH]nc1-2 2356283360 LXTDSLFKJQWOMA-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF CC(=O)C=CC=CC(=O)NCC(C)C 2356691066 WOZPVGYGEASHHK-UHFFFAOYSA-N 195.262 1.460 30 1 ADEF O/N=C/C1=C[C@H]2C=C[C@@H]1CC2 28248507 CXWQOWJEKGODJQ-XXGPSONHSA-N 149.193 1.969 30 1 ADEF C[C@@H]1CCCC(=NO)C1=NO 2356472087 KVMQRKQPHOCZHY-RXMQYKEDSA-N 156.185 1.467 30 1 ADEF CO[C@@H]1CC=C(/C=N/O)CC1 26842111 UOKKXTZSNWGYGN-GTUWVTDSSA-N 155.197 1.572 30 1 ADEF C=C1CC[C@H]2OC(=O)[C@H]1C2(C)C 100829623 LASOZNWHPDFLML-SFYZADRCSA-N 166.220 1.904 30 1 ADEF endogenous,in-man CCCc1ccncc1C#CCN 1857537958 DDRQCENSVONZRT-UHFFFAOYSA-N 174.247 1.344 30 1 ADEF C=C[C@@](C)(O)C=CCC(C)=O 2356602973 SAYZYPJBJYBEMY-SECBINFHSA-N 154.209 1.459 30 1 ADEF C=C1/C(=N/O)[C@@H]2CC[C@@H]1C2 101499911 BBCZVNVDMOKCLZ-UUBYVHIUSA-N 137.182 1.803 30 1 ADEF CCCCC(=O)C#CCCO 238741487 AAQCAIVUTUUJGQ-UHFFFAOYSA-N 154.209 1.132 30 1 ADEF N[C@H](Cc1ccccc1)[P+](=O)O 33939156 IXIUFMIMFVWCFS-QMMMGPOBSA-O 184.155 1.249 30 3 ADEF C=C1C[C@H]2CC(=O)[C@H](O)[C@H](C1)C2 195433088 BOHQHZMOKZGKRF-NQMVMOMDSA-N 166.220 1.293 30 1 ADEF C=Nc1cc2c[nH]oc-2n1 2356283047 BFPZKYPTOKRMEO-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF C=C[C@](C)(O)COC(=O)C(C)=CC 2356675314 QQSQGJPTALGCLH-JTQLQIEISA-N 184.235 1.433 30 1 ADEF C=C(C)[C@@H](C=CC(C)(C)O)CO 2356506846 LERJQWBUGFVPPU-VIFPVBQESA-N 170.252 1.498 30 1 ADEF Cc1cccc(C/C=N/N)c1 103206646 WXWGRFOAODFWQB-IZZDOVSWSA-N 148.209 1.482 30 1 ADEF C[C@H]1CCCC=CC(=O)CC(=O)O1 2356742160 WUUZOPMVRPRTDR-QMMMGPOBSA-N 182.219 1.617 30 1 ADEF C=C1[C@H]2CC[C@](C=O)([C@@H]2O)C1(C)C 85546665 ZODZTNJOESLXCW-KKZNHRDASA-N 180.247 1.539 30 1 ADEF biogenic,in-vitro C[C@@H]1SC=C(O)[C@H]1S 100828533 BEYGIIYBQRJTSW-UCORVYFPSA-N 148.252 1.820 30 1 ADEF endogenous,in-man C=C1/C(=N/O)[C@H]2CC[C@H]1C2 101499908 BBCZVNVDMOKCLZ-CMQPYUFFSA-N 137.182 1.803 30 1 ADEF C=C(CCC=CC)C[C@H](O)CO 2356423055 MEWHLFXPOJCQNG-JTQLQIEISA-N 170.252 1.642 30 1 ADEF C=C(CNN)c1ccc(F)cc1 19172463 SGENNQOEUOCHTP-UHFFFAOYSA-N 166.199 1.302 30 1 ADEF C=CCC/N=C/C=S 85489144 QKXMZJGLYVOHFJ-FNORWQNLSA-N 127.212 1.633 30 1 ADEF biogenic,in-vitro C=C1C(=O)O[C@]2(C)[C@H]1[C@@H]1CC[C@@H]2C1 105356261 SDEVQQAGBWZTRK-CDLYGTGVSA-N 178.231 1.904 30 1 ADEF CC(=O)C=CC=C[C@@H]1CCC(=O)O1 2356668625 WKABNSOLXPEPJQ-SECBINFHSA-N 180.203 1.393 30 1 ADEF O=C(/C=C/C=C/c1ccco1)NO 27760650 YKPONWNNYGLMLF-NKZTZDQQSA-N 179.175 1.354 30 1 ADEF C=C[C@@H]1CO[C@@H]2C[C@H]1CCO2 34408118 NYAVFMQKCZTBDC-IWSPIJDZSA-N 154.209 1.572 30 1 ADEF C=Nc1nn2cccc2o1 2356283123 DRKOIIIZIYUXIN-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF CN=C(C)[C@@H](O)c1ccccc1 2356865178 WJOBFSVTSCWIDG-SNVBAGLBSA-N 163.220 1.811 30 1 ADEF C#CCON=C1C[C@@H]2CC[C@H](C1)N2C 13780845 UFSPAQAFSVHNMR-PHIMTYICSA-N 192.262 1.249 30 1 ADEF C#C[C@H](C)C[Si](=O)CC 253491823 NWRPFEVGIXDLNV-ZETCQYMHSA-N 140.258 1.698 30 1 ADEF CC(C)=CCO/N=C1\CN2CC[C@H]1C2 13780092 CDDIWPZUHAJMSE-IUZMTQGWSA-N 194.278 1.661 30 1 ADEF O/N=C/C1=CCC=CC1 29546406 CALYDVCLCBCNCL-SOFGYWHQSA-N 123.155 1.723 30 1 ADEF ON=CC=Cc1ccc2c(c1)OCO2 2356684057 LDBRDADSDVDTMR-UHFFFAOYSA-N 191.186 1.889 30 1 ADEF C[C@@H]1O[C@H](C[C@@H](C)C=O)C=CC1=O 27312745 XDKBMWPZDXEOPE-VGMNWLOBSA-N 182.219 1.124 30 1 ADEF CC[C@@H]1CC(=O)C2=C1CCCN2 100783301 NGMCKGVAXGETLC-SSDOTTSWSA-N 165.236 1.623 30 1 ADEF endogenous,in-man CC#CC#CC#C/C=C/[C@@H]1CCCO1 238731660 AUFVCWBXKLTXEO-AORWBKJGSA-N 184.238 1.752 30 1 ADEF C=C[C@H]1[C@H](C)C(=O)O[C@H]1C(=C)C 85845354 RWPMUILWEWHZKN-CIUDSAMLSA-N 166.220 1.926 30 1 ADEF C=Nc1occ2[nH]ncc12 2356284315 WUCIVQSUGXBYOY-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CC=CC#CC#CC#CC=C[C@H]1CO1 2356661788 POQSPBWTSFABAV-ZDUSSCGKSA-N 182.222 1.528 30 1 ADEF CC1(C)C=CC(=O)[C@]2(C)OC(=O)C[C@H]12 13375427 BRLXZYXUSIOSBH-RDDDGLTNSA-N 194.230 1.473 30 1 ADEF C#CCCCOc1ncccn1 1647594 JQGXFQNZBHARIS-UHFFFAOYSA-N 162.192 1.269 30 1 ADEF C/N=C1/C=C(O)/C(=N/C)C=C1O 3074348 NWSLTZDKVSXRPN-VTBWALSUSA-N 166.180 1.025 30 1 ADEF CC/C(=N\OC)[C@H]1CN2CC[C@H]1C2 13776010 ZSLDXQUNTKJCGK-IYORNCFKSA-N 182.267 1.351 30 1 ADEF CC(=O)C=C1CCCN1C 2356435461 CXSJAGTXTKECJV-UHFFFAOYSA-N 139.198 1.185 30 1 ADEF CO/N=C/[C@@]12CCCN(CC1)C2 3934656 AXTFXODEYZGKKF-YIXGCBLDSA-N 168.240 1.105 30 1 ADEF C#CCCCO/N=C1\CN2CC[C@@H]1C2 27895354 SAVOURASODXRSC-PJSNMCHCSA-N 192.262 1.108 30 1 ADEF CCCC#CC#CC=CC(=O)OC 2356472892 LWONXTYZMYZRSU-UHFFFAOYSA-N 176.215 1.523 30 1 ADEF C/C(=N\C1CCCC1)[C@@H](C#N)C(N)=O 37867751 BVXGOSTVYGIIBJ-MRACZJACSA-N 193.250 1.015 30 1 ADEF C=C/C=C\C#CC#CC#CC 85976761 TWDNHYHSCMSARQ-ALCCZGGFSA-N 140.185 1.759 30 1 ADEF CC(=O)C(C=NCC(C)C)C(C)=O 2356629042 PHODJLQPDFNRSF-UHFFFAOYSA-N 183.251 1.507 30 1 ADEF CCCCOC(=O)[C@]1(C)C=CC=[N+]1[O-] 28570027 RXCQDKYOQUPQPL-JTQLQIEISA-N 197.234 1.239 30 1 ADEF CC[C@H](C)c1[nH]c(N)c(C#N)c1O 957942120 RMBQETRJDYULOE-YFKPBYRVSA-N 179.223 1.688 30 1 ADEF CCCC#Cc1cc(C)[nH]c(=N)n1 1857562745 TXJDVYDXVZNANT-UHFFFAOYSA-N 175.235 1.349 30 1 ADEF C=C1[C@H]2[C@@H](CO)C[C@@H]([C@@H]2OC)C1(C)C 2356367031 UZFSQUKFFLHMMM-RCWTZXSCSA-N 196.290 1.842 30 1 ADEF CC(C)=CC(=O)CC1=CCOC1=O 238788428 LVBJNQZSZLNLLG-UHFFFAOYSA-N 180.203 1.395 30 1 ADEF CC(=NO)[C@@]1(C)CC=CC[C@@H]1CO 254096008 IYPIPQDPNQYIIH-NXEZZACHSA-N 183.251 1.801 30 3 ADEF CC(=O)/C(CC(C)C)=N/O 138389994 UUMIQEVZUUGRSH-BQYQJAHWSA-N 143.186 1.452 30 1 ADEF C[C@@H]1C(=O)O[C@H]2C[C@@H](C)C(=O)C=C[C@H]21 2356336753 MOWVWDROAUDHNC-VEVYYDQMSA-N 194.230 1.329 30 1 ADEF C=C/C=C1/C(=O)C(O)=C2C=CCO[C@H]21 85966645 CCVQPAZRNPBPPA-IBHLPDHGSA-N 190.198 1.449 30 1 ADEF in-vitro C#CC#C/C=C1/C=C[C@@]2(CCCO2)O1 238758428 RFSSTSDINSLAQX-HUMZTAOYSA-N 186.210 1.600 30 1 ADEF C=C/C=C/C#CC#CC#CC#CC 86002009 PXQLZFYDZKYLPY-FNORWQNLSA-N 164.207 1.762 30 1 ADEF endogenous,in-man C#Cc1cc(-c2cc(C#C)on2)no1 2356698777 NQTFBFDACRVMFT-UHFFFAOYSA-N 184.154 1.292 30 1 ADEF CC(C)(C)SC[C@H](N)CS 28254957 XGRFXFHALHYRDG-ZCFIWIBFSA-N 179.354 1.775 30 1 ADEF CC1=CC(=O)/C(=C\C(C)C)C1=O 103268162 QGALRMMLQPOPGK-XBXARRHUSA-N 164.204 1.667 30 1 ADEF C/C=C\C#C/C=C\C(=O)OC 238780892 HFSLRPOLEJCQSY-KPDBFRNYSA-N 150.177 1.295 30 1 ADEF C#CC#CC=C=CCCCCO 14825607 MRHLMUSHMPEPEM-UHFFFAOYSA-N 160.216 1.497 30 1 ADEF C=CC#CC#CC#C/C=C/COC(C)=O 238768680 XJKVVJJCAPWIQL-ZHACJKMWSA-N 198.221 1.302 30 1 ADEF CCC/C(C)=N\N=C1/NC(=O)CS1 299824855 XUVOBQVPEHYPAD-POHAHGRESA-N 199.279 1.381 30 1 ADEF COC(=O)[C@]1(C)CC(C)(C)C=CC1=O 1772651859 QBXPNIKDTOPPDH-LLVKDONJSA-N 196.246 1.721 30 1 ADEF C=C1C[C@H]2CC(=O)[C@@H](O)[C@@H](C1)C2 5851847 BOHQHZMOKZGKRF-WEDXCCLWSA-N 166.220 1.293 30 1 ADEF COCC1=CCC=C(/C=N/O)C1 26838893 WZXUHKIZBJGNSS-UXBLZVDNSA-N 167.208 1.739 30 1 ADEF C=CC#CC#CC#CC#C/C=C/C 85541186 KBEMPFYJJCTZIG-GQCTYLIASA-N 164.207 1.762 30 1 ADEF biogenic,in-vitro C=C[C@H](O)CC(=O)C=CC 2356520578 RNIXTGUNKVVQPA-ZETCQYMHSA-N 140.182 1.069 30 1 ADEF CCC=C(C[C@@H](N)C=O)SC 2356707049 HAUHHGIBJWWKQF-SSDOTTSWSA-N 173.281 1.560 30 1 ADEF O=CC[C@H]1C(=O)C[C@@H]2CCC[C@@H]21 5600450 CXUWTFVRSNMVAF-XHNCKOQMSA-N 166.220 1.581 30 1 ADEF C=C1C[C@@H](C[N+](C)(C)C)O[C@H]1C 13650229 RGRAFNWQVXZWHH-UWVGGRQHSA-N 170.276 1.426 30 1 ADEF O=C1ON=S=C1c1ccc(F)cc1 1857641511 MQMOMLATKQGWIT-UHFFFAOYSA-N 197.190 1.084 30 1 ADEF CC(=O)C1=CO[C@@H]2OC[C@@H]3C=C[C@H]1[C@@H]23 2356705218 AUESUYJPCHXDDH-OEIWMXHLSA-N 192.214 1.264 30 1 ADEF Cc1ccccc1C/C(=N/O)C(=O)O 653851974 NJQRHMMVYCAFQT-LUAWRHEFSA-N 193.202 1.452 30 1 ADEF C=Nc1[nH]cc2ncoc12 2356283571 SYKWEDBUKXQTLZ-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CCC[C@@H]1C=C(OC)C(=O)C1 2356713224 BZGPASVMHAGFES-ZETCQYMHSA-N 154.209 1.906 30 1 ADEF C=NC(=COC)CC 2356528324 XEXRMKMMZOZZIF-UHFFFAOYSA-N 113.160 1.585 30 1 ADEF C=Nc1cc2conc2[nH]1 2356600012 VTCLARJMFQOSQF-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF C=C(C(C)=O)[C@@H](O)/C=C/c1ccco1 8689844 BQJAVQDLRJSWFQ-QRGHLMKCSA-N 192.214 1.799 30 1 ADEF C=CCSC(=S)n1ccnc1 103287123 CBYLTBGHXFMXID-UHFFFAOYSA-N 184.289 1.935 30 1 ADEF C=CCC1=C(O)C(=O)N2CCC[C@@H]12 1857767180 NZRSULHBFGGDPP-QMMMGPOBSA-N 179.219 1.379 30 1 ADEF CO/N=C(\F)[C@@]12CCCN(CC1)C2 13776003 SZKWCZRWJCVOOB-ANHFWZFOSA-N 186.230 1.402 30 1 ADEF N/N=C\Cc1ccccc1 40860254 RUZSWLOEFLRSGJ-YFHOEESVSA-N 134.182 1.174 30 1 ADEF C=C[C@](C)(O)C=CCC(C)=O 2356602974 SAYZYPJBJYBEMY-VIFPVBQESA-N 154.209 1.459 30 1 ADEF C=C1[C@H]2CC[C@@H](C2)[C@]1(C)O 100779761 RZEAOYIZHBELOJ-XHNCKOQMSA-N 138.210 1.724 30 1 ADEF endogenous,in-man C=CCCC[N+](C)(C)C 2034190 AKIQDTNKMMEIEP-UHFFFAOYSA-N 128.239 1.659 30 1 ADEF CN1C=CCC=C1C=NO 2356319341 ZWDNKJLSSOTOJV-UHFFFAOYSA-N 138.170 1.180 30 1 ADEF C=C(CC/C=C/C)C[C@H](O)CO 95098973 MEWHLFXPOJCQNG-FSIBCCDJSA-N 170.252 1.642 30 1 ADEF biogenic,in-vitro C#Cc1cc2nsnc2cc1N 1857758267 BLLBUUTUIRJMFA-UHFFFAOYSA-N 175.216 1.255 30 1 ADEF CC1=CC[C@]2(C#N)CC[C@@H]1[C@@H]2O 102946923 CHNUITIQPYYPJL-LPEHRKFASA-N 163.220 1.617 30 1 ADEF N#CC[C@H]1CS1 5157057 BKIZJNMVTRYGSW-BYPYZUCNSA-N 99.158 1.015 30 1 ADEF endogenous,in-man C[C@H]1CC[C@H](O)[C@@H](C)[C@@]12CC=CC2=O 6481168 QMJLIZMVHVEKOK-MIZYBKAJSA-N 194.274 1.929 30 1 ADEF CC(C)(C)OC(=O)[C@]1(C)C=CC=[N+]1[O-] 28570025 CATUNZUQESWTGP-JTQLQIEISA-N 197.234 1.238 30 1 ADEF CC#CC#C/C=C1\C=CCO1 238764189 OYXQMMCQXBIEGG-JXMROGBWSA-N 144.173 1.483 30 1 ADEF CC=NOC[C@@H]1CCCN1C 299815036 QTLXSRJGECVFKB-QMMMGPOBSA-N 156.229 1.103 30 1 ADEF CC(=O)C=C[C@@H]1[C@H](C)[C@H]1C(C)=O 2356456342 ADNDAPRXIIPWCD-SFGNSQDASA-N 166.220 1.603 30 1 ADEF COC[C@H]1CC=C(/C=N/O)CC1 28250641 ICWOFAWHMTYQKI-CMWXKVOJSA-N 169.224 1.819 30 1 ADEF CC(C)OC(=O)[C@@]1(C)[C@H](C)CC=[N+]1[O-] 28958451 UJITXAIHZBXPFU-PSASIEDQSA-N 199.250 1.318 30 1 ADEF C=C1CN(C)N(c2ccccc2)C1=O 299863604 LFFXWEZPJLQYKM-UHFFFAOYSA-N 188.230 1.436 30 1 ADEF C=C[C@@H](O)C/C=C\[C@H](O)/C=C\CC 535384653 FYXKYWVJJJIYHK-UVAMTZAESA-N 182.263 1.807 30 1 ADEF in-vitro C=C[C@@H]1O[C@H]1/C=C/C#CC#CC#CC 96938619 ZJMXHGIVVFPAJY-QFEHZMRISA-N 182.222 1.526 30 1 ADEF CC#Cc1nc2cc(Cl)cnc2[nH]1 587953274 IPHVLFFWVCICQU-UHFFFAOYSA-N 191.621 1.983 30 1 ADEF CC(=NO)C(CC(C)C)=NO 2356588014 FRRPVKKGDJELGE-UHFFFAOYSA-N 158.201 1.713 30 1 ADEF C=C/C=C\[C@H]1O[C@H]1C#CC#CC#CC 13380197 UUGAHEAZAKEJPV-KICFUWCWSA-N 182.222 1.526 30 1 ADEF CNC1=CC(=O)C(C(C)(C)C)=CC1=O 653866696 GKLYDRSPSOAWTO-UHFFFAOYSA-N 193.246 1.214 30 1 ADEF C/C=C/C=C/C(=O)C[C@H](CCO)OC 1772619591 SFRGJAXQGRXKMD-KXGOJYIESA-N 198.262 1.475 30 1 ADEF C=CC[C@H]1C(=O)C(O)=C2C=CCO[C@@H]21 2356712740 MEGIWLXMJIJNNJ-WRWORJQWSA-N 192.214 1.529 30 1 ADEF C/C=C1/C=C[C@H]2NCC[C@@H]3O[C@]132 100305829 XFDNFSFFQFVZGJ-RVMGSENUSA-N 163.220 1.002 30 1 ADEF in-vitro C#CCC#CC#CC/C=C\C(=O)O 238742594 ABNISQLIZNFVTJ-KTKRTIGZSA-N 172.183 1.047 30 1 ADEF C=C(C)[C@]12CC[C@]3(C)O[C@H]3[C@H]1O2 257396164 CJWLGOWMMDDXLV-QCLAVDOMSA-N 166.220 1.651 30 1 ADEF endogenous,in-man CC=C1C(=O)C=C(C(C)C)C1=O 2356397679 HDHWQBUJRLQQMJ-UHFFFAOYSA-N 164.204 1.667 30 1 ADEF C=Nc1coc2nccn12 2356283838 CNSMALQGNJILNI-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF CC(CC(C)(C)N1CC1)=NO 253917024 BFYDBEQDXJFISH-UHFFFAOYSA-N 156.229 1.321 30 3 ADEF C=Nc1cnn2ccoc12 2356284309 WIWSFYDEUJPWDY-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF N#CC#CC=C1CCCO1 2356516870 MYHYKLZHVFNEEB-UHFFFAOYSA-N 133.150 1.208 30 1 ADEF CC#CC#CC#C/C=C\[C@@H]1CC=CO1 13480070 IILULJQHPCSNET-CHOZFAJLSA-N 182.222 1.875 30 1 ADEF C=C1C(=O)O[C@H]2C[C@@H](C)C(=O)C[C@@H]12 473135012 DTUYMYHHAYAOEW-SHRPOTNHSA-N 180.203 1.083 30 1 ADEF C#CCC#CC#CC=CCC(=O)O 2356483283 HIUCKCDFIJDCPR-UHFFFAOYSA-N 172.183 1.047 30 1 ADEF O=C1CCCC(O)=C1C(=O)C1CCC1 40584399 ARAFQKTZOFEVBF-UHFFFAOYSA-N 194.230 1.921 30 1 ADEF CC[C@H]1CC(=O)C2=C1CCCN2 100783302 NGMCKGVAXGETLC-ZETCQYMHSA-N 165.236 1.623 30 1 ADEF endogenous,in-man C=C1[C@@H](O)[C@@H]2CC[C@@H]1C2 101362923 HRHWYMYFFLHQCE-BWZBUEFSSA-N 124.183 1.333 30 1 ADEF CCCC(=N\O)/C(CC)=N\O 238770268 FZWHDVKJTJDVRR-MKKAVFGOSA-N 158.201 1.857 30 1 ADEF C=CCC[C@H]1C=C([C@@H](O)CC)C(=O)O1 2356825964 HGZDGKOKKUFJII-WPRPVWTQSA-N 196.246 1.575 30 1 ADEF CC1(C)CC(O)=C/C(=N/CC(=O)O)C1 18284323 CPOCUWFLWBMHIJ-XFFZJAGNSA-N 197.234 1.774 30 1 ADEF C=C(C)n1ccnc1 28764753 JYNTXBHPLISXTA-UHFFFAOYSA-N 108.144 1.374 30 1 ADEF C[C@@H](C=O)CC#CCN1CCCC1 27894010 ANFIYTWUBHBZCU-LLVKDONJSA-N 179.263 1.311 30 1 ADEF C=C[C@@H]1SC=CC[S@]1=O 33829812 VHYOPYJAYFACJC-MUWHJKNJSA-N 160.263 1.508 30 1 ADEF biogenic,in-vitro O=CCc1ccc(CCC(=O)O)cc1 84845450 HUIAZHKEWAUWPL-UHFFFAOYSA-N 192.214 1.445 30 1 ADEF C=CC=CC#CC#CC=C1C=CC(=O)O1 2356498651 ZRVWWEPRACQHSV-UHFFFAOYSA-N 196.205 1.732 30 1 ADEF C=C/C=C\C#CC#CC#CC#CC 95919119 PXQLZFYDZKYLPY-ALCCZGGFSA-N 164.207 1.762 30 1 ADEF biogenic,in-vitro CN=C1CC(=O)c2ccccc2C1=O 2356307608 GLGWUCADBBVZKO-UHFFFAOYSA-N 187.198 1.527 30 1 ADEF CC1=CC[C@]2(C#N)CC[C@H]1C2=O 1630011 YGRBDWPYCAPDLE-PSASIEDQSA-N 161.204 1.825 30 1 ADEF Cc1ccc(C/C=N/N)cc1 103206660 OQNICHJRWSLLON-YRNVUSSQSA-N 148.209 1.482 30 1 ADEF CC(C)=CCC/C(C)=C/C=N/C(N)N 299840769 WAVHCFLKKMIHPX-XFUBVATKSA-N 195.310 1.951 30 1 ADEF C=Nc1ncc2occn12 2356283796 BLEAFTSRYQNTQE-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF CCC=CCC=O 2356546294 GXANMBISFKBPEX-UHFFFAOYSA-N 98.145 1.542 30 1 ADEF C=C1[C@H]2CC[C@@](C=O)([C@H]2O)C1(C)C 2356766745 ZODZTNJOESLXCW-WCABBAIRSA-N 180.247 1.539 30 1 ADEF CC1=COC2=C([C]1O)C(=O)CCC2 2356827536 ATUUBXDTIBQTNC-UHFFFAOYSA-N 179.195 1.832 30 1 ADEF C=CC[C@@H]1C(=O)C(O)=C2C=CCO[C@H]21 2356712738 MEGIWLXMJIJNNJ-HQJQHLMTSA-N 192.214 1.529 30 1 ADEF C=Nc1ccn2ncoc12 2356283134 FFUXREIUMPPSSV-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C#CC(C)(C)O/C(O)=C(/[N+]#N)C(C)=O 5601667 RLPJUVHWUUICOK-UHFFFAOYSA-O 195.198 1.584 30 1 ADEF C[C@@H]1CC[C@H]([C@@H](C)C=O)[C@H]1C(=O)O 100779816 RGTMAXSVLBZNEL-XAVMHZPKSA-N 184.235 1.568 30 1 ADEF endogenous,in-man COC(C#Cc1cccs1)OC 32302575 MLASZRAWXPULTI-UHFFFAOYSA-N 182.244 1.719 30 1 ADEF CC(C)(O)[C@H]1CC=C(/C=N/O)CC1 26843985 ULEMDDPACVWOMR-FKVCUQLRSA-N 183.251 1.944 30 1 ADEF C=C(C)CN1CC[N+]2(CCCC2)CC1 29335530 KZEYAZLLCNZDGY-UHFFFAOYSA-N 195.330 1.489 30 1 ADEF C/C(=C\[C@@H](C)C=O)[C@@H](C)N 58632636 JOQXFXDINIKPSH-AIVTYHFNSA-N 141.214 1.115 30 1 ADEF in-vitro CO/N=C/c1cc(O)c(O)cc1F 261103289 GXJOPKRMICPVGC-ONNFQVAWSA-N 185.154 1.217 30 1 ADEF C=C[C@](C)(O)CCC=C(C)C(=O)OC 2356495302 NWDBBLFNNILKKJ-NSHDSACASA-N 198.262 1.823 30 1 ADEF CC(=O)C=C[C@@]1(C(C)C)CCC(=O)O1 2356700076 UMPZPEUPSIHDQY-NSHDSACASA-N 196.246 1.863 30 1 ADEF C#CCN(C)[C@H](CF)CC(=C)C 95591035 RGSYIBGBLSBYNE-JTQLQIEISA-N 169.243 1.856 30 1 ADEF C=Nc1[nH]oc2ccnc1-2 2356284169 QOSOCPHPIVVNTH-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF C=Nc1[nH]cc2cnoc12 2356447199 WXMIFNRWDZPCOR-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CC(C)=CC(=O)C=C(C)CCO 2356453973 SSLZOTWJLWBVOP-UHFFFAOYSA-N 168.236 1.850 30 1 ADEF CC(C)OC(=O)[C@]1(C)C[C@H](C)C=[N+]1[O-] 28958466 IWJAETZEHXVSCR-WPRPVWTQSA-N 199.250 1.318 30 1 ADEF CCC1=C(CC)C1(C#N)[N+](=O)[O-] 1629860 HTXHPVQMNZWKJS-UHFFFAOYSA-N 166.180 1.656 30 1 ADEF CC12[C@@H]3CC(C[C@H]31)[C@@]2(C)C=O 100778143 LALMNAMACHKPDG-KMWRWULUSA-N 150.221 1.868 30 1 ADEF endogenous,in-man COc1cc(=O)oc([C@H]2CO2)c1C 221991312 XAJSQXFNZBKEET-SSDOTTSWSA-N 182.175 1.028 30 1 ADEF C=Nc1noc2[nH]ccc12 2356283935 HFIMGCSRMMCWSA-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF C=CC#CC#CC#CC=CC 2356572501 CJFONSDZKXEVTQ-UHFFFAOYSA-N 140.185 1.759 30 1 ADEF CC1(C)O[C@@H]1CC[C@](C)(O)[C@H]1CO1 2356721166 WNUGGHMAJKRDQE-MRTMQBJTSA-N 186.251 1.094 30 1 ADEF C#C[C@@H](C)ON=C1CCN(C)CC1 13780849 CEQICSPZJUIXKJ-SECBINFHSA-N 180.251 1.106 30 1 ADEF CC#CC#CC(=O)c1ccccc1OC 14651957 YPEYKDNEXSYVGC-UHFFFAOYSA-N 198.221 1.905 30 1 ADEF CC[C@H]1CC2=C(NCCC2)C1=O 100828282 GOTCNQZLHJWEAK-ZETCQYMHSA-N 165.236 1.623 30 1 ADEF endogenous,in-man COc1cc(=O)oc([C@]2(C)CO2)c1C 221991808 OXOYFOKGDOZNLQ-JTQLQIEISA-N 196.202 1.202 30 1 ADEF CO/N=C/c1cc(O)c(O)c(OC)c1 261130717 LCCLCCHMNBAIDU-BJMVGYQFSA-N 197.190 1.087 30 1 ADEF C=C1C(=O)OC[C@H]1[C@H](O)CC(C)(C)C 523041613 MSBUMWNIROBQKC-RKDXNWHRSA-N 198.262 1.513 30 1 ADEF biogenic C=C[C@@](C)(O)COC(=O)/C(C)=C\C 195758025 QQSQGJPTALGCLH-DAGBOUIGSA-N 184.235 1.433 30 1 ADEF C#CC[C@]12CC(=O)CC[C@H]1CC(=O)C2 5500484 FLJAODRONWXHKH-JOYOIKCWSA-N 190.242 1.728 30 1 ADEF CC1=C(O)C2=C(CCCC2=O)OC1 2356831472 JPLDAQIJLFVYDE-UHFFFAOYSA-N 180.203 1.856 30 1 ADEF C=C1C(=O)O[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1 58520410 DIHDLUOQJUUOHH-KDXUFGMBSA-N 164.204 1.514 30 1 ADEF C=CC=C[C@@H]1O[C@H]1C#CC#CC#CC 2356387481 UUGAHEAZAKEJPV-STQMWFEESA-N 182.222 1.526 30 1 ADEF CC#CC#CC#CCC=CCCCO 2356476207 DEFYCTYBTIYASV-UHFFFAOYSA-N 186.254 1.735 30 1 ADEF C[C@@H](CS)C(=O)NCc1ccco1 103237322 WVXZUVCRXLWADY-ZETCQYMHSA-N 199.275 1.462 30 1 ADEF CO/N=C/c1ccc(O)c([N+](=O)[O-])c1 261091040 DMRDHJGBGCSAIR-WEVVVXLNSA-N 196.162 1.281 30 1 ADEF C=C1[C@H]2C[C@H](O)[C@@]1(C)OC[C@H]2C 2356435883 QZYDNGSONZSLGW-CUJWVEQBSA-N 168.236 1.348 30 1 ADEF C[C@@H](/C=N/O)CC#CCN1CCCC1 27875643 AVBRLEVRCOCAPV-KPMWUXBGSA-N 194.278 1.572 30 1 ADEF in-vivo CC#Cc1nc2c(Cl)ccnc2[nH]1 587953266 INQJPYUACONIOO-UHFFFAOYSA-N 191.621 1.983 30 1 ADEF C=CC[C@@H]1C(=O)C(O)=C2C=CCO[C@@H]21 2356712739 MEGIWLXMJIJNNJ-RDDDGLTNSA-N 192.214 1.529 30 1 ADEF CO/N=C(\Cl)[C@H]1CN2CC[C@H]1C2 53204429 OVFSLGXTBJHKEB-GAJZWAKASA-N 188.658 1.137 30 1 ADEF CCCC#C/C=C\C(=O)OC 217712500 BWMLVTMAQHFSGP-FPLPWBNLSA-N 152.193 1.519 30 1 ADEF C=Nc1nc2cccn2o1 2356471133 PDUDUZMBGIYLNZ-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C=CC/C=N/c1ncnc2nc[nH]c12 103544388 FOLHQMCIMSOVSL-ONNFQVAWSA-N 187.206 1.631 30 1 ADEF in-vitro C#CC#C/C=C1\CCCO1 238734393 GBZVRGRJVDGXNF-RMKNXTFCSA-N 132.162 1.317 30 1 ADEF C[C@]12[C@H]3C[C@H](C[C@H]31)[C@@]2(C)C=O 238755151 LALMNAMACHKPDG-ZOZBQHSOSA-N 150.221 1.868 30 1 ADEF C=NC1=C/C(=C/CC(=O)OC)CC1 238779023 XTDJDVMOQAXSTM-XBXARRHUSA-N 179.219 1.854 30 1 ADEF CC1=CC(=NO)C(C)=CC1=NO 2356480914 WFDLKWNHHUCMGS-UHFFFAOYSA-N 166.180 1.553 30 1 ADEF CC[C@@H]1SC(O)=C(C)C1=O 101391701 MIKKIHBNFIGEBB-YFKPBYRVSA-N 158.222 1.870 30 1 ADEF C=CCOC[C@H]1CC=CC(=O)O1 103248274 ULVZUOQPDZVTHZ-MRVPVSSYSA-N 168.192 1.061 30 1 ADEF C=C1[C@H]2CC[C@@H](C2)[C@@]1(C)O 100779759 RZEAOYIZHBELOJ-CIUDSAMLSA-N 138.210 1.724 30 1 ADEF endogenous,in-man O=C1ON[C@H]2Cc3ccccc3C=C12 2356751853 SGNVKVVRCUBSSV-JTQLQIEISA-N 187.198 1.056 30 1 ADEF NC(=O)/N=C1/CCC2[C@@H]3CCC[C@H]2C13 17920993 GVRCKZPGAMWKPM-JVDFTGMQSA-N 192.262 1.962 30 1 ADEF CC(C)O/N=C/[C@H]1CCCN1C 28389121 WXNQQIBQWFDHNB-YIXGCBLDSA-N 170.256 1.491 30 1 ADEF C=CC[N+](C)(C)CCCC(=O)O 169308697 SYGGQSAYFXNZBV-UHFFFAOYSA-O 172.248 1.114 30 1 ADEF C=C(C)[C@]12CC[C@@]3(C)O[C@H]3[C@H]1O2 238756611 CJWLGOWMMDDXLV-SGIHWFKDSA-N 166.220 1.651 30 1 ADEF CCOC(=O)[C@@]1(CC)C[C@@H](C)C=[N+]1[O-] 28655014 UPJJQYXLGCHKFM-PSASIEDQSA-N 199.250 1.319 30 1 ADEF C=Nn1cc2cncc-2o1 2356698760 MVXOEMYHNZCBLE-UHFFFAOYSA-N 135.126 1.045 30 1 ADEF CCCC#C/C=C/C(=O)OC 217712589 BWMLVTMAQHFSGP-BQYQJAHWSA-N 152.193 1.519 30 1 ADEF C=C1[C@H]2[C@@H](CO)C[C@@H]([C@H]2OC)C1(C)C 2356367032 UZFSQUKFFLHMMM-VPOLOUISSA-N 196.290 1.842 30 1 ADEF C=CCOC(=O)C(=O)/C=C/C1CC1 95784316 CJQDYMUMQDZEEQ-AATRIKPKSA-N 180.203 1.251 30 1 ADEF C=C1C(=O)O[C@H]2[C@H]1[C@H]1CC[C@@H]2C1 137158152 DIHDLUOQJUUOHH-JQCXWYLXSA-N 164.204 1.514 30 1 ADEF CC#CC#C/C=C\CCCOC(C)=O 238745989 FDBOFDOLUKTZBI-FPLPWBNLSA-N 190.242 1.913 30 1 ADEF C[N+](C)(C)CCC#Cc1cccnc1 13589046 JQKQKNBETGQINK-UHFFFAOYSA-N 189.282 1.529 30 1 ADEF C=C1CC[C@@H]2OC(=O)[C@H]1C2(C)C 15120102 LASOZNWHPDFLML-YUMQZZPRSA-N 166.220 1.904 30 1 ADEF endogenous,in-man O=C1ON=C2C3C[C@@H]4C[C@H](C3)CC12C4 72109145 HKKDMVYOCNXWEJ-MHMPNKDASA-N 191.230 1.726 30 1 ADEF C/C=N\OC[C@H]1CCCN1C 28393926 QTLXSRJGECVFKB-MMEMACFNSA-N 156.229 1.103 30 1 ADEF COc1cccc(C/C=N/N)c1 103206648 BQESSKUSAHMRRY-IZZDOVSWSA-N 164.208 1.182 30 1 ADEF CC=C1C=CC2=NCC[C@H]3O[C@@]123 2356694836 KQSFHAWSULOGRI-ZJUUUORDSA-N 161.204 1.485 30 1 ADEF C=C[C@@]1(C)SC(=O)C=C1O 101453899 UVABYLYXKLNBDK-SSDOTTSWSA-N 156.206 1.646 30 1 ADEF O=C1ON=C2C3C[C@@H]4C[C@@H](C3)CC12C4 101911874 HKKDMVYOCNXWEJ-HAFAMVLSSA-N 191.230 1.726 30 1 ADEF CC1=CC(=O)C(=CC(C)C)C1=O 2356336707 QGALRMMLQPOPGK-UHFFFAOYSA-N 164.204 1.667 30 1 ADEF CC=C1C=C[C@@H]2N(O)CC[C@@H]3O[C@@]132 2356723063 XNWMFQMNRHJEBS-LPEHRKFASA-N 179.219 1.104 30 1 ADEF C=C1[C@H]2C[C@@](C=O)(C[C@@H]2CO)C1(C)C 2356367839 ISUPFLLMLYKTEX-CKYFFXLPSA-N 194.274 1.786 30 1 ADEF C#CCCCON=C1CCN(C)CC1 13780864 AXSWEUCJJOJJNV-UHFFFAOYSA-N 194.278 1.498 30 1 ADEF C=C1C(=O)O[C@H]2CCCC[C@@H]3O[C@@H]3[C@H]12 17061079 LWGBAWDTNWXWGZ-QEYWKRMJSA-N 194.230 1.426 30 1 ADEF C[C@H]1C[C@H]2CCCC(=O)C2=C(O)O1 100250383 GQKAFRQIXWEJOJ-NKWVEPMBSA-N 182.219 1.934 30 1 ADEF C/C=C/C=C/C(=O)[C@H](C)[C@H](O)CCO 85593614 YRJHHSKWIOOQGS-LANMQRMFSA-N 198.262 1.067 30 1 ADEF C=Nc1ccc2oncn12 2356342122 JCLWDSIOCXKWJY-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C=C[C@H](O)CC#C[C@H](O)/C=C/CC 535384723 PGQGHRFGAAUNBD-KKSDUGGKSA-N 180.247 1.254 30 1 ADEF in-vitro COC(=O)[C@@]1(C)CC(C)(C)C=CC1=O 1772651860 QBXPNIKDTOPPDH-NSHDSACASA-N 196.246 1.721 30 1 ADEF CC=CC#CC#CCC=CC(=O)OC 2356550531 WPNNXMPFETWBBB-UHFFFAOYSA-N 188.226 1.689 30 1 ADEF C=CC(C)(C)c1nc2cncnc2[nH]1 587955862 VHMHUFPDBMBSGS-UHFFFAOYSA-N 188.234 1.817 30 1 ADEF C=CC(C)(C)c1nc2cnncc2[nH]1 587955743 VFUCGDPNRUBJDX-UHFFFAOYSA-N 188.234 1.817 30 1 ADEF N[C@@H](c1ccccc1)[P+](=O)O 33938836 JPPYOUINBKOEFP-SSDOTTSWSA-O 170.128 1.379 30 1 ADEF in-vivo CC(=O)C=CCCCC=CC(=O)O 2356592814 LAJQVVQFOJEDEP-UHFFFAOYSA-N 182.219 1.943 30 1 ADEF CC#CC#CC#CC=CC=CCC(=O)O 2356696597 HCPADGVIDOCFKJ-UHFFFAOYSA-N 198.221 1.604 30 1 ADEF N[C@@H]1CCc2ccccc2C/C1=N/O 66102191 JSVRMGJPPBJNFY-QGDAWOFLSA-N 190.246 1.333 30 1 ADEF CC(=O)C1=C(C)N[C@H]2C=CC=CN12 102961340 YQFNXDATLXFZMN-SECBINFHSA-N 176.219 1.122 30 1 ADEF N/N=C/Cc1cccc(F)c1 103206654 BAQZMWPYKNDPLR-VZUCSPMQSA-N 152.172 1.313 30 1 ADEF C=C=CC#CC#CC=CCC(=O)O 2356407385 WLBLOEHLZMSYSA-UHFFFAOYSA-N 172.183 1.365 30 1 ADEF C#C[C@@]1(O)CCCC2=CC(=O)C[C@]21C 5884770 YMNCCOPMPMENQR-VXGBXAGGSA-N 190.242 1.440 30 1 ADEF C#CCN(C)CC(=C)c1ccncc1 299844561 FYHSWCRMLJIFHP-UHFFFAOYSA-N 186.258 1.660 30 1 ADEF O=C(O)CCO/N=C1/C[C@@H]2CC[C@H]1C2 100786854 GROFOJLPSZMPOW-FNKULYRWSA-N 197.234 1.654 30 1 ADEF CC(C)c1[nH]c(N)c(C#N)c1O 957942112 OTIJANKLMKLUQT-UHFFFAOYSA-N 165.196 1.298 30 1 ADEF C=CC=C[C@H]1O[C@H]1C#CC#CC#CC 2356387479 UUGAHEAZAKEJPV-OLZOCXBDSA-N 182.222 1.526 30 1 ADEF OCC#Cc1ccc2ccncc2c1 213030717 WXHANIFKRWTEBS-UHFFFAOYSA-N 183.210 1.579 30 1 ADEF in-vitro CC(=NO)[C@]1(C)CC=CC[C@@H]1CO 254096015 IYPIPQDPNQYIIH-ZJUUUORDSA-N 183.251 1.801 30 3 ADEF C#Cc1cccc2c(=O)cc(CN)oc12 1857567320 SVZSYCLAKBATPT-UHFFFAOYSA-N 199.209 1.233 30 1 ADEF C#CC#C/C=C1\C=C[C@@]2(CCCO2)O1 238778542 RFSSTSDINSLAQX-IGEMTJHASA-N 186.210 1.600 30 1 ADEF CCCCCC(=O)C1=C(O)COC1=O 32155616 RPDWJJUUJYSXHL-UHFFFAOYSA-N 198.218 1.505 30 1 ADEF CNC(=O)O/N=C(/C)[C@@H](C)SC 31880719 SFNPDDSJBGRXLW-QFBUEOOFSA-N 190.268 1.470 30 1 ADEF in-vitro CC1=C/C(=N/O)CCC1 14591036 ZFODTVHJGBCNSI-BQYQJAHWSA-N 125.171 1.947 30 1 ADEF O/N=C/c1nccn1-c1ccccc1 103247508 JDKNEKIYFPCWLP-XYOKQWHBSA-N 187.202 1.680 30 1 ADEF CCCCCn1ccnc1/C=N/O 103250600 UHEVHGWQQBMZGI-DHZHZOJOSA-N 181.239 1.881 30 1 ADEF C=C1C=CC=C(C)[C@@H]1N 12503961 RFDXLWZZNPOBLL-MRVPVSSYSA-N 121.183 1.386 30 1 ADEF in-vivo CC(C)=NO[C@H]1CCCN(C)C1 28396043 BLPIGWJJEIPMJZ-VIFPVBQESA-N 170.256 1.493 30 1 ADEF O=C1C(O)=C(O)O[C@@H]2CCCC[C@H]12 100784246 IUDHDJWIYCLTIJ-NTSWFWBYSA-N 184.191 1.430 30 1 ADEF CCCC=CC#CC=CCO 2356581483 XLCMWQIDRPWGSZ-UHFFFAOYSA-N 150.221 1.895 30 1 ADEF C#CCN(C)[C@H](CF)Cc1ccco1 95586018 XBKZEROHOXZUGT-JTQLQIEISA-N 195.237 1.725 30 1 ADEF CCCn1cc(O)c(C#N)c1O 169691562 MCLCFAXHKXTILH-UHFFFAOYSA-N 166.180 1.181 30 1 ADEF C/C(=N/OCCC(=O)O)C1CC1 5566161 TVKWPRUURFJJGD-TWGQIWQCSA-N 171.196 1.264 30 1 ADEF N#Cc1ccc2c(c1)[C@@H]1CNC[C@H]2C1 28526639 LZJKYCFNHCYHCM-ZJUUUORDSA-N 184.242 1.732 30 1 ADEF C[C@H](C=O)[C@H]1CC[C@@H](C)[C@@H]1C(=O)O 100779817 RGTMAXSVLBZNEL-BGZDPUMWSA-N 184.235 1.568 30 1 ADEF endogenous,in-man CCCC(=N/O)/C(CC)=N\O 238785762 FZWHDVKJTJDVRR-VRHVFUOLSA-N 158.201 1.857 30 1 ADEF C[C@H]1CCC=CC(=O)C=CC(=O)O1 2356399473 WMGURONUQLCIRS-QMMMGPOBSA-N 180.203 1.393 30 1 ADEF NC(=O)/N=C1/CCC2[C@@H]3CCC[C@@H]2C13 102981269 GVRCKZPGAMWKPM-ZHZFLREJSA-N 192.262 1.962 30 1 ADEF CC[C@H](CC1=CCCC1=O)C(=O)OC 137664942 VTXAJDXIODUZLG-MRVPVSSYSA-N 196.246 1.865 30 1 ADEF CN1CC=C(C(=O)C(C)(C)C)CC1 27652784 MLTBVGXLKQXELB-UHFFFAOYSA-N 181.279 1.864 30 1 ADEF C=CC(C)(C)c1nc2ncc[nH]c-2n1 587955871 VNBVZANXVNTGAH-UHFFFAOYSA-N 188.234 1.768 30 1 ADEF CCCCc1[nH]c(N)c(C#N)c1O 957942103 CVXXVQLXPDPGMA-UHFFFAOYSA-N 179.223 1.517 30 1 ADEF CC[C@@H](C)OC(=O)[C@]1(C)C=CC=[N+]1[O-] 28570031 WYZXGGZTXHFAKT-SCZZXKLOSA-N 197.234 1.238 30 1 ADEF O=C1OCCc2c(/C=N\O)cccc21 299857580 NSBWFAOTHFNHSO-WDZFZDKYSA-N 191.186 1.208 30 1 ADEF C=Nc1coc2[nH]cnc12 2356549224 VOYGTFHAQPFPQG-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CCCO/N=C1\CN2CC[C@H]1C2 13893293 XUOXFNVMOHAQCW-VPOJCXOPSA-N 168.240 1.105 30 1 ADEF C=C(C)[C@@H]1CC[C@]2(C)OC(=O)C[C@@H]2O1 15274329 AULQLQUPDNVFNJ-QXEWZRGKSA-N 196.246 1.816 30 1 ADEF CC#CCCCCC[C@](C)(N)C(=O)O 584905720 IEDCXEQAWYUWSL-NSHDSACASA-N 197.278 1.762 30 1 ADEF in-vitro CC=CC#CC#CC=CC(=O)OC 2356628103 GXPDZHWFJLUFGY-UHFFFAOYSA-N 174.199 1.299 30 1 ADEF COC1=C(C)CC[C@](O)(C(C)C)C1=O 14488294 PGZMSTXCRBLHFJ-NSHDSACASA-N 198.262 1.657 30 1 ADEF Cc1ccccc1C/C=N/N 103206676 PRUMUAAHGPKUEG-YRNVUSSQSA-N 148.209 1.482 30 1 ADEF Oc1ccc([C@@H]2OC[C@@H]3O[C@@H]3O2)cc1 2356719325 VAVWPUISYXXUCV-IVZWLZJFSA-N 194.186 1.163 30 1 ADEF CN=C(C)[C@H](O)c1ccccc1 2356865176 WJOBFSVTSCWIDG-JTQLQIEISA-N 163.220 1.811 30 1 ADEF O=C(/C=C(\F)c1ccccc1)NO 14980427 QKLOXCXNFIRJFY-VURMDHGXSA-N 181.166 1.502 30 1 ADEF C=C/C=C/C#CC#CC#CC 238765170 TWDNHYHSCMSARQ-FNORWQNLSA-N 140.185 1.759 30 1 ADEF CC(=NN(C)C)c1cccc(C)n1 2356391179 SMRQLVGKTRFMEA-UHFFFAOYSA-N 177.251 1.676 30 1 ADEF C=Nc1cc2nocc2[nH]1 2356553370 XXKGNVKZSGMVDN-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CC(=O)C=CCCC(=O)C=CC(=O)O 2356570956 BALZUVMCNFVPTL-UHFFFAOYSA-N 196.202 1.122 30 1 ADEF C=CC[C@@]1(C)C(=O)S[C@@H](C)C1=O 13673303 XNZHCQXXXKENRB-IMTBSYHQSA-N 184.260 1.800 30 1 ADEF C=CC/C=C/COC(C)=O 34552429 XKOQIBMJBXCXMT-AATRIKPKSA-N 140.182 1.682 30 1 ADEF O=C1C=CC=C[C@H]2CC=C[C@@H](O)[C@@H]12 5566617 HXVXIYMUKZSRIV-JMJZKYOTSA-N 176.215 1.235 30 1 ADEF COC(=O)/C=C/C#Cc1cccs1 5996726 SNVGZHAZJJXTEG-XVNBXDOJSA-N 192.239 1.829 30 1 ADEF biogenic,in-vitro N#CC[C@@H]1C(=O)Oc2cccc(O)c21 238788812 KXGUZFQUDJAKNH-LURJTMIESA-N 189.170 1.308 30 1 ADEF C=CCNc1cc(C)nc2nncn12 6742904 RNVANRBRWBXPGR-UHFFFAOYSA-N 189.222 1.031 30 1 ADEF C=Nc1coc2cncn12 2356370335 ZOKAMMVNQOBARL-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C=CC(C)(C)[C@@H](O)C=C(C)CO 2356645358 MWYYRAMJPYBQNL-VIFPVBQESA-N 170.252 1.498 30 1 ADEF C=C(C)[C@H](O)CC(C)=CCOC(C)=O 2356756290 OGANNGKBVXSWII-LLVKDONJSA-N 198.262 1.823 30 1 ADEF O=C1C=CC=C[C@H]2CC=C[C@@H](O)[C@H]12 5566620 HXVXIYMUKZSRIV-GDPRMGEGSA-N 176.215 1.235 30 1 ADEF CC1(C)[C@@H](CC=O)C[C@H]2O[C@@]21C 104369032 OSNRGQATWCHICL-XKSSXDPKSA-N 168.236 1.779 30 1 ADEF in-man C=CCNC(=O)c1ccsc1N 103111962 IZMKMVXNQCYUFG-UHFFFAOYSA-N 182.248 1.246 30 3 ADEF CCCC#CC#C/C=C/COC(C)=O 13433943 MBPOFHHSNKUQAY-MDZDMXLPSA-N 190.242 1.913 30 1 ADEF biogenic,in-vitro C#CCN/N=C/Cc1cccc(F)c1 45497352 VZIBVKLWXCCVOM-RIYZIHGNSA-N 190.221 1.577 30 1 ADEF CC(=O)C=C(C)c1ccc(C)c(=O)o1 2356326278 VUBOIQFUPSWOPP-UHFFFAOYSA-N 192.214 1.941 30 1 ADEF CC=CC=CC(=O)C[C@@H](CCO)OC 2356335056 SFRGJAXQGRXKMD-LLVKDONJSA-N 198.262 1.475 30 1 ADEF C=C1CC[N+]2([O-])CCC[C@@H]12 14591489 IYLZZWBXYPXWLK-IENPIDJESA-N 139.198 1.423 30 1 ADEF CC=C1C=C[C@@H]2NCC[C@@H]3O[C@@]123 2356705141 XFDNFSFFQFVZGJ-GUBZILKMSA-N 163.220 1.002 30 1 ADEF N#C[C@H]1CN1C(=O)NC1CCCCC1 27557712 VHVMSAFANIWRDD-LLTODGECSA-N 193.250 1.236 30 1 ADEF C#CC#CC=C=C[C@@H]1CCC(=O)O1 14612719 FRTIRZDYHKNXHV-PHUNFMHTSA-N 172.183 1.040 30 1 ADEF O=C1C=CC(=O)C(Cc2ccccc2)=C1 117383342 KVKMULGEKPFYLQ-UHFFFAOYSA-N 198.221 1.864 30 1 ADEF NC(=O)/N=C1/CCC2[C@H]3CCC[C@H]2C13 102981266 GVRCKZPGAMWKPM-FUCQIYLKSA-N 192.262 1.962 30 1 ADEF CCC=C1CO[C@H](O)C2=C1C(=O)CC2 2356462418 QUOUWQGLKHXESX-NSHDSACASA-N 194.230 1.331 30 1 ADEF CC(C)Cc1[nH]c(N)c(C#N)c1O 957942102 CQJPXKSIIXAFQH-UHFFFAOYSA-N 179.223 1.373 30 1 ADEF C=C1[C@H]2[C@@H](CO)C[C@@H]([C@H]2O)C1(C)C 2356367421 CMHUHEXEXCYECC-XFWSIPNHSA-N 182.263 1.188 30 1 ADEF O=C1C[C@@H]2C[C@@H](C[C@]3(CO3)C2)[C@H]1F 5851601 WLRJSFXNNIUPSO-MFDQJXRNSA-N 184.210 1.483 30 1 ADEF Cc1ccc([C@]2(C)O[C@H]2C)oc1=O 14592414 YMQOWBARIGEIMW-OIBJUYFYSA-N 180.203 1.582 30 1 ADEF CC(=O)C1=CC[C@@H]2CC[C@@H]1N2 100100186 DYSCFNKIZDWMSK-APPZFPTMSA-N 151.209 1.026 30 1 ADEF CC=C1C=C[C@@H]2N(O)CC[C@H]3O[C@]123 2356723062 XNWMFQMNRHJEBS-IVZWLZJFSA-N 179.219 1.104 30 1 ADEF C=C1C[C@@H](OC(C)=O)C(=C)CO1 2356802012 QYVYTEVUQIUPIK-SECBINFHSA-N 168.192 1.408 30 1 ADEF CCCCNC(=O)[C@H](C)CS 103237301 BYFKTQSULOZXJY-SSDOTTSWSA-N 175.297 1.469 30 1 ADEF N#Cc1cc(O)n(-c2ccccc2)c1N 957984464 MUJPGLLTPQGFTH-UHFFFAOYSA-N 199.213 1.637 30 1 ADEF C=Nc1nc2cc[nH]c2o1 2356335614 BHYASTDVLJNMDA-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF C[C@@]12CCC[C@@](C#N)(C1)OC2=O 1617680 IADFEOKSQIAMPI-BDAKNGLRSA-N 165.192 1.386 30 1 ADEF CN1CCC/C1=N\C1CC1 19130052 ZUNRSPMBCYRRSU-CMDGGOBGSA-N 138.214 1.273 30 1 ADEF N#Cc1nc2ccccc2c(=O)o1 26398707 ZUTPFYRGVAQQOA-UHFFFAOYSA-N 172.143 1.060 30 1 ADEF S[C@@H]1CCCS1 32163940 MBURDTXKYKCZEZ-BYPYZUCNSA-N 120.242 1.769 30 1 ADEF endogenous,in-man C#CC#CC=C=CC=CC=CCC(=O)O 2356632410 APNPVBXEWGCCLU-UHFFFAOYSA-N 198.221 1.921 30 1 ADEF CN1C=CN(CCC#N)C1=CN=O 1857578783 FSLBEAMEKOKDTN-UHFFFAOYSA-N 178.195 1.184 30 1 ADEF C[N+](C)(C)[C@H](C(=O)O)c1ccccc1 40865967 ULHLQCLIZGYXEV-JTQLQIEISA-O 194.254 1.519 30 1 ADEF C#CCN(C)CC(=C)c1nccs1 299844610 KEENOQCUDWJWAZ-UHFFFAOYSA-N 192.287 1.721 30 1 ADEF C(=N/Nc1ncccn1)\c1ccccn1 220030077 FCDBJILHOZGOLD-RIYZIHGNSA-N 199.217 1.318 30 1 ADEF CC(=O)C1=CC(C)(C)N([O])C1(C)C 101976746 GQNINJDJTVCBPT-UHFFFAOYSA-N 182.243 1.720 30 1 ADEF C=NC(=O)c1cccc([N+](=O)[O-])c1 584905519 JQVXMNLKFSQZAT-UHFFFAOYSA-N 178.147 1.436 30 1 ADEF in-vitro CCCCC=C(C)C(=O)[C@H](C)C(N)=O 2356327850 JZDUBTRQFFMDRN-VIFPVBQESA-N 197.278 1.813 30 1 ADEF C=CC#CC#CC#CC#CCC=C 86002015 XBQXSZZGZSPEMX-UHFFFAOYSA-N 164.207 1.762 30 1 ADEF CC1(C)OC(=O)[C@H]2C[C@H]3O[C@H]3C[C@H]21 103214021 SZBONFDNEYPDHO-OSMVPFSASA-N 182.219 1.115 30 1 ADEF COC(=O)CC1(C)C=CC(=O)C=C1 202503822 YNMSXDTVNUURCX-UHFFFAOYSA-N 180.203 1.251 30 1 ADEF CCC=C1C(=O)CC[C@H]1CC(=O)OC 1857765064 JCWGMMVEEJLDLM-QMMMGPOBSA-N 196.246 1.865 30 1 ADEF CCCCO/N=C/[C@H]1CN2CC[C@H]1C2 13776013 OSBXROSIPIIMCU-WKRXVSLGSA-N 196.294 1.741 30 1 ADEF CC(=O)C1=CC(C)(C)N(O)C1(C)C 27094527 LGIVAPBJLABASL-UHFFFAOYSA-N 183.251 1.764 30 1 ADEF CC#CC#CC=C1C=CC(=O)O1 2356534214 YOTOGBLIOFSWLS-UHFFFAOYSA-N 158.156 1.010 30 1 ADEF C=CCC[C@@H]1C=C([C@H](O)CC)C(=O)O1 2356825961 HGZDGKOKKUFJII-PSASIEDQSA-N 196.246 1.575 30 1 ADEF CO/N=C(\C)[C@@H]1CN2CCC1CC2 13775996 SCYYTKLLOUAPOS-NGPGYTDTSA-N 182.267 1.351 30 1 ADEF C[C@@H]1CC#CCOC(=O)CCCC1=O 5812088 KYFIMMHNHSRTKU-SECBINFHSA-N 194.230 1.312 30 1 ADEF N#Cc1ccc2nc3n(c2c1)C(=O)CC3 49111360 JAVPBNBOUUZREV-UHFFFAOYSA-N 197.197 1.494 30 1 ADEF C[C@@H]1C(=O)c2ccccc2N[C@@H]1C=O 535384538 SCQLRZALMKIURJ-OIBJUYFYSA-N 189.214 1.498 30 1 ADEF in-vitro CC=CC1=C(C[C@H]2O[C@H]2C)COC1=O 2356719148 PFFWZSSMEHECNX-OIBJUYFYSA-N 194.230 1.593 30 1 ADEF C[C@H]1SC=C(O)[C@H]1S 100828534 BEYGIIYBQRJTSW-WUJLRWPWSA-N 148.252 1.820 30 1 ADEF endogenous,in-man CON=C1C[C@H]2CC[C@H](C1)N2C 100876638 RLKNBBVRNYWBCS-RKDXNWHRSA-N 168.240 1.245 30 1 ADEF O=C(O)C(=O)/C=C(\O)C1CCCCC1 100943367 SNQNTBPIUOFCLG-VURMDHGXSA-N 198.218 1.662 30 1 ADEF CC(C)=C/C(C)=N\NC(N)=S 40822885 KSBSSDJKRMIXES-TWGQIWQCSA-N 171.269 1.162 30 1 ADEF in-vivo CC=C1C=C[C@@H]2NCC[C@@H]3O[C@]123 2356705143 XFDNFSFFQFVZGJ-LPEHRKFASA-N 163.220 1.002 30 1 ADEF CC(=O)N(O)CCCc1ccccc1 40505209 BTOKDWSLEUQWED-UHFFFAOYSA-N 193.246 1.857 30 1 ADEF O=C1CCC2=C1[C@@H]1CCCO[C@H]1OC2 2356715568 LIJAYNVPQZPTBX-KWQFWETISA-N 194.230 1.429 30 1 ADEF CCCOC(=O)[C@]1(C)C[C@@H](C)C=[N+]1[O-] 28958437 DTYYLXQWHADYKE-SCZZXKLOSA-N 199.250 1.319 30 1 ADEF C=CCCC#CC#CC#CC 85976884 HVLJBVVQWNVMGM-UHFFFAOYSA-N 142.201 1.983 30 1 ADEF CC(=O)C1=C(O)C[C@H](C)N=C1C 2356873346 ZELAHELKVPWAMH-YFKPBYRVSA-N 167.208 1.641 30 1 ADEF C/C(O)=C\C(C)=N\[C@@H](C)C(=O)O 103544110 QEDBFTQEDXTEGE-KDUQCYKSSA-N 171.196 1.382 30 1 ADEF C=C1C(=O)OC[C@H]1[C@@H](O)CC(C)(C)C 2356679929 MSBUMWNIROBQKC-BDAKNGLRSA-N 198.262 1.513 30 1 ADEF C=C[C@@](C)(O)CC[C@H]1OC(=O)C=C1C 13485029 QQUVUDPCFCXEGO-MWLCHTKSSA-N 196.246 1.575 30 1 ADEF C[C@@H]1OC2(CCN(C)CC2)C/C1=N/O 100725932 AOLIHOHUBWJEAX-HXFLENJLSA-N 198.266 1.090 30 1 ADEF C=CCC[C@@H]1CC=CC(=O)O1 103248268 WMMVIVYRSPLUJS-MRVPVSSYSA-N 152.193 1.824 30 1 ADEF O/N=C/[C@H]1COC2(CCCCC2)O1 5840709 RRCPKWVNQQFNGR-QMEHYBMDSA-N 185.223 1.522 30 1 ADEF C/C=C\C#CC#CC/C=C/C(=O)OC 238787416 WPNNXMPFETWBBB-CSWDMDPZSA-N 188.226 1.689 30 1 ADEF C=Nc1ncn2ccoc12 2356284356 YDBVQZMONUEDLX-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF C#C[C@@H](C)C[Si](=O)CC 253491822 NWRPFEVGIXDLNV-SSDOTTSWSA-N 140.258 1.698 30 1 ADEF CN1[C@H]2CC[C@H]1C1=C(C2)OCCC1=O 2356409449 JTCWBJMAKITHOO-YUMQZZPRSA-N 193.246 1.096 30 1 ADEF COC(=O)[C@H]1CC(=O)C=C2CCC[C@@H]21 5810113 QZBFZYWSQZYEQP-UWVGGRQHSA-N 194.230 1.475 30 1 ADEF COC1=CC(=O)C(Cl)=C(C)C1=O 43606184 SXCLPOXHBILXEY-UHFFFAOYSA-N 186.594 1.181 30 1 ADEF C=Nc1c[nH]c2ncoc12 2356315305 MIZVGJPXZOPWOI-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CC=CC1=C(C[C@@H]2O[C@@H]2C)COC1=O 2356719149 PFFWZSSMEHECNX-XCBNKYQSSA-N 194.230 1.593 30 1 ADEF C=C1C[C@@H](C(F)F)OC1=O 26640466 DDUXZMNNYHUNJA-BYPYZUCNSA-N 148.108 1.123 30 1 ADEF CC#CC#CC#CC#CC#CCC 238751664 UMQKGGFNSHNBJY-UHFFFAOYSA-N 164.207 1.433 30 1 ADEF CCCC(=O)C1=CCN(C)CC1 27641391 MTGOPKZJZZGZOX-UHFFFAOYSA-N 167.252 1.618 30 1 ADEF CCc1[nH]nc2c1/C(=N/O)CCC2 101728084 AHBUGPSNJPVRFM-XYOKQWHBSA-N 179.223 1.487 30 1 ADEF CC(C)OC(=O)[C@]1(C)[C@@H](C)CC=[N+]1[O-] 28958449 UJITXAIHZBXPFU-WPRPVWTQSA-N 199.250 1.318 30 1 ADEF CC(=O)C1=CC[C@@H]2CC[C@@H]1N2C 100100912 KQIRSQYBYQBMIG-SCZZXKLOSA-N 165.236 1.368 30 1 ADEF C=C1CC[C@@H]2OC(=O)[C@@H]1C2(C)C 100203254 LASOZNWHPDFLML-JGVFFNPUSA-N 166.220 1.904 30 1 ADEF endogenous,in-man CC(C)[C@]12CC[C@@]3(C)O[C@H]3[C@H]1O2 103188480 LEZWCCRTFNBOBU-SGIHWFKDSA-N 168.236 1.731 30 1 ADEF CC1=C(C)C(=O)C[C@H](O)C1 2356647439 MUZIZMZBFSDFOK-SSDOTTSWSA-N 140.182 1.047 30 1 ADEF CC#CC#CC#CC=C[C@@H]1CC=CO1 2356709516 IILULJQHPCSNET-CYBMUJFWSA-N 182.222 1.875 30 1 ADEF C/C=C/C#CC#CC/C=C/C(=O)OC 238767457 WPNNXMPFETWBBB-QJRLLOQJSA-N 188.226 1.689 30 1 ADEF O=C(/C=C/C#Cc1ccccc1)NO 27751261 JZWCZENUAOWJJA-WEVVVXLNSA-N 187.198 1.100 30 1 ADEF C=CC=CC=CC#CC#CC=CCO 2356725503 HFQRXYXVQLBQFR-UHFFFAOYSA-N 184.238 1.840 30 1 ADEF CC#Cc1nc2cc(C)cnc2[nH]1 587953846 UURZVVXMFFQCMB-UHFFFAOYSA-N 171.203 1.638 30 1 ADEF C=Nc1cc2o[nH]cc-2n1 2356283331 LRGPNHVRURHHQS-UHFFFAOYSA-N 135.126 1.440 30 1 ADEF CN=CC1=C(N)CC[C@H](C)C1 2356705668 ZAMSZEJXPKRPMU-ZETCQYMHSA-N 152.241 1.720 30 1 ADEF C=C1COC(=O)[C@@H]2[C@@H](C)CC[C@H]12 13480064 PPVMQLLEEDOGLH-NBEYISGCSA-N 166.220 1.762 30 1 ADEF CC1=C(C)C(=O)C[C@@H](O)C1 2356647440 MUZIZMZBFSDFOK-ZETCQYMHSA-N 140.182 1.047 30 1 ADEF Cc1cc2c([n+]([O-])c1)[C@@H](C#N)CCC2 39212828 FVGXPRHMRKPICI-SNVBAGLBSA-N 188.230 1.572 30 1 ADEF CCC(=O)C=CC=CCO 2356831340 JOHICWZLKQDNFB-UHFFFAOYSA-N 140.182 1.070 30 1 ADEF CC[C@@H]1CC2=C(NCCC2)C1=O 100828280 GOTCNQZLHJWEAK-SSDOTTSWSA-N 165.236 1.623 30 1 ADEF endogenous,in-man CC/C(=N\Nc1cccnc1)C(=O)O 1911579437 BVIYNJUZVAVNHG-XYOKQWHBSA-N 193.206 1.344 30 1 ADEF C=Nc1con2cncc12 2356337713 AGRBEOCASMOZIX-UHFFFAOYSA-N 135.126 1.259 30 1 ADEF CC1=C(N2CCCC2)C(=O)[C@H](C)O1 34581377 FRPGHNBHIDMQGT-QMMMGPOBSA-N 181.235 1.302 30 1 ADEF endogenous,in-man C=Nc1noc2cc[nH]c12 2356283832 CIURJDUILUMFIE-UHFFFAOYSA-N 135.126 1.488 30 1 ADEF CCC1=C(O)O[C@@H](C)C1=O 101032646 GMYXRSOIZDSJIT-BYPYZUCNSA-N 142.154 1.154 30 1 ADEF C=C1C(=O)O[C@]2(C)[C@@H]3CC[C@H](C3)[C@H]12 105356273 SDEVQQAGBWZTRK-SDNRWEOFSA-N 178.231 1.904 30 1 ADEF CC=CC#CC#CC[C@H](O)CC 2356760578 WDXUQEBLAOJDSO-LLVKDONJSA-N 162.232 1.730 30 1 ADEF CC(C)(C)O/N=C1\CN2CC[C@H]1C2 27895624 FYDIZBUKDQGSSD-QMIUEANQSA-N 182.267 1.493 30 1 ADEF C=CC#CC#CC#CC#CC=C 216418623 MDDRTXZQDSBSIN-UHFFFAOYSA-N 150.180 1.372 30 1 ADEF C[C@H]1CCC/C(=N/O)C1=O 142156416 IHRFBNODXZETLC-JCVXODEMSA-N 141.170 1.206 30 1 ADEF CC#CC#CC#CC=CCOC 2356532061 PZLZEXRSLQTBJE-UHFFFAOYSA-N 158.200 1.219 30 1 ADEF COCC1=CCC(/C=N/O)=CC1 5997799 LNTHQBNSXNQPPZ-UXBLZVDNSA-N 167.208 1.739 30 1 ADEF C=CCO/N=C/[C@H]1CN2CC[C@H]1C2 13776015 MUEMKIWBAICMLB-SYOAYPNSSA-N 180.251 1.127 30 1 ADEF C=NC1=C/C(=C\CC(=O)OC)CC1 238740480 XTDJDVMOQAXSTM-YWEYNIOJSA-N 179.219 1.854 30 1 ADEF C=C(C)[C@@H]1CCC(=O)C(=O)C1 12358742 DKMAKRZZRRUMKE-SSDOTTSWSA-N 152.193 1.501 30 1 ADEF O=C1C=CC(=C/C=C2/C=NC=CN2)C=C1 104023753 RYHIWGGIKINYKX-WCIBSUBMSA-N 198.225 1.637 30 3 ADEF C/N=C/C1=C(O)c2ccccc2C1=O 13837510 BCXATVHLOPBFLK-WUXMJOGZSA-N 187.198 1.853 30 1 ADEF O=C1CCC(O)=C1C1=C(O)CCC1=O 238749811 TYQPFQRKZPTHKH-UHFFFAOYSA-N 194.186 1.336 30 1 ADEF C[C@@H](C=O)[C@@H]1CC[C@@H](C)[C@H]1C(=O)O 14613376 RGTMAXSVLBZNEL-RYPBNFRJSA-N 184.235 1.568 30 1 ADEF in-man O=C1C=CC(=O)C1=Cc1cccs1 72123013 NHFDBKGRYAHDAH-UHFFFAOYSA-N 190.223 1.840 30 1 ADEF CN1C=CN(CCCC#N)C1=CN=O 1857562070 FURNJQVUBPTZNP-UHFFFAOYSA-N 192.222 1.574 30 1 ADEF N#C[C@@H]1CN1C(=O)NC1CCCCC1 27557714 VHVMSAFANIWRDD-CGCSKFHYSA-N 193.250 1.236 30 1 ADEF CC=C1C=CC2=NCC[C@@H]3O[C@]123 2356694835 KQSFHAWSULOGRI-VHSXEESVSA-N 161.204 1.485 30 1 ADEF C=C[C@@H]1[C@@H](C)C(=O)O[C@H]1C(=C)C 85845359 RWPMUILWEWHZKN-HLTSFMKQSA-N 166.220 1.926 30 1 ADEF C#Cc1ccc2c(=O)cc(CN)oc2c1 1857571299 SLQQGTCJQLOGOJ-UHFFFAOYSA-N 199.209 1.233 30 1 ADEF C=Nn1occ2cncc1-2 2356283975 JBXXZVFYAXWPJE-UHFFFAOYSA-N 135.126 1.045 30 1 ADEF O/N=C/C1=CCCC1 29549705 OMUBABQLRURSKH-FNORWQNLSA-N 111.144 1.557 30 1 ADEF C=C1C[C@H]2CC(=O)[C@H](O)[C@@H](C1)C2 31900316 BOHQHZMOKZGKRF-KHQFGBGNSA-N 166.220 1.293 30 1 ADEF C[C@H]1C[C@@H]2CCCC(=O)C2=C(O)O1 100250378 GQKAFRQIXWEJOJ-BQBZGAKWSA-N 182.219 1.934 30 1 ADEF C/N=C/C1=C(O)CC(C)(C)CC1=O 17988973 IWSNTGXSLSXDJS-IZZDOVSWSA-N 181.235 1.888 30 1 ADEF C#CCN(N)C/C=C/c1ccccc1 26654730 TWLCPZOKHROBDM-RMKNXTFCSA-N 186.258 1.509 30 1 ADEF CC[C@H](O)C=CC#CCCCO 2356458536 PEXAEZMKRMJCNZ-JTQLQIEISA-N 168.236 1.089 30 1 ADEF C=C[C@H]1CO[C@@H]2C[C@H]1CCO2 34582573 NYAVFMQKCZTBDC-DJLDLDEBSA-N 154.209 1.572 30 1 ADEF C=C[C@@H]1O[C@@H]1/C=C/C#CC#CC#CC 96938618 ZJMXHGIVVFPAJY-LZBRBDLSSA-N 182.222 1.526 30 1 ADEF 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