smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C#Cc1ccc2[nH]c(CN)cc(=O)c2c1 1857542879 LILVBJMDXLZPBC-UHFFFAOYSA-N 198.225 0.968 30 1 ACEF COC(=O)/C=C/C#CC#CC#N 139353589 GGFQWVHFZCYUGM-FNORWQNLSA-N 159.144 0.246 30 1 ACEF C=C1CO[C@]2(OC)CC(=O)OC[C@@H]12 2356404124 DEJHQJQRBACQQV-IONNQARKSA-N 184.191 0.479 30 1 ACEF CO/N=C(/C#N)[C@@H]1CN2CCC1CC2 53204543 IQWCBYSUUOFOMF-IHHQEMEHSA-N 193.250 0.854 30 1 ACEF C=CCSc1nc(=O)cc(O)n1C 103541621 AEVIMZGDAONRES-UHFFFAOYSA-N 198.247 0.764 30 1 ACEF CN/N=C(\C)c1c(O)cc(C)oc1=O 17176557 TVNOWMOZRCTHLZ-IZZDOVSWSA-N 196.206 0.597 30 1 ACEF C/N=C1\CCCN1C 32136076 VDVHZMCIARMGAK-VOTSOKGWSA-N 112.176 0.740 30 1 ACEF C[C@@H]1C(=O)C=C2[C@@H]1CN(C)C[C@]2(C)O 2356740425 HSCGGKMCCLYDMN-RNSXUZJQSA-N 195.262 0.444 30 1 ACEF Cc1cccc(/C=N/NC(=N)NO)n1 6491341 ZHBHKCFTFMIUEB-BJMVGYQFSA-N 193.210 0.227 30 1 ACEF CC=C[C@@]12O[C@@H]1C(=O)C(OC)=CC2=O 2356634966 PSHGBKDLSXUEFM-ZJUUUORDSA-N 194.186 0.382 30 1 ACEF Cn1oc2c(c1=O)C[S@+](C)CC2 28761554 CRMJKTTYCFUCBM-LBPRGKRZSA-N 186.256 0.283 30 1 ACEF Cc1cc(OCC#CCN(C)C)no1 28872436 GQSCMIFRRSZUKK-UHFFFAOYSA-N 194.234 0.927 30 1 ACEF N=C1C=C(O)C(=O)C=C1CCN 169344710 LRMFRAHMBSDDKQ-UHFFFAOYSA-N 166.180 0.306 30 1 ACEF N#C[C@@]12CC[C@H](O)[C@H](CC1)C2=O 195515850 KKHPRVORGDVQTA-ZKWXMUAHSA-N 165.192 0.630 30 1 ACEF CC/N=C(/C=N/O)N(C)C 73310481 MBARKXJKNRDGRA-WNXMRAAYSA-N 143.190 0.426 30 1 ACEF CCC(=N\NC(N)=S)/C(C)=N/O 17248954 NBERQTINSJRNGR-TVXUUACXSA-N 188.256 0.436 30 1 ACEF CCCC=CC#CC(N)=O 2356736629 BSFALDPDRQICTI-UHFFFAOYSA-N 137.182 0.831 30 1 ACEF C#C[C@H]1/C(=C\C(=O)OC)CCC[C@H]1O 5808659 FOCDGBOYQRCIEA-ZTXJHGQBSA-N 194.230 0.880 30 1 ACEF C#CCn1ccc(=N)c(N)c1 377839168 PGFZQLNFAHQPBF-UHFFFAOYSA-N 147.181 0.183 30 1 ACEF C[C@@H](CC=O)SC[C@H](N)C(=O)O 1772609503 PNBDFHCQOCDYDT-WDSKDSINSA-N 191.252 0.109 30 1 ACEF C/N=C/C=S 85530484 RCLGIYVKBNXTAI-DUXPYHPUSA-N 87.147 0.687 30 1 ACEF biogenic,in-vitro CC(=O)N(C)CC#CCN1CCC1 13820908 WICVDCAIRGWXQM-UHFFFAOYSA-N 180.251 0.174 30 1 ACEF CCC/N=C(/C=N/O)N(C)C 73279850 PQJWLDHHBMBKDM-SOKJVCRVSA-N 157.217 0.817 30 1 ACEF C=C1COC(=O)C[C@H]1OC(C)=O 14723792 KBQQBFVBQXZPAS-SSDOTTSWSA-N 170.164 0.421 30 1 ACEF CC#CC#CC=C1OCC[C@H]1O 2356558373 XVIIXANOWJAGMG-SECBINFHSA-N 162.188 0.678 30 1 ACEF CC=C1C(=O)C=C2NCC[C@@H]3O[C@@]213 2356605460 HMBHMEJEJFRMFV-VHSXEESVSA-N 177.203 0.530 30 1 ACEF CCCO[C@@H]1C=CC(=O)[C@@H](CO)O1 1772603637 DFMPUUREPFEAEY-BDAKNGLRSA-N 186.207 0.256 30 1 ACEF CC#CC(=O)SCCNC(=O)CC 1659956 DHWJTQYJYJDBFM-UHFFFAOYSA-N 199.275 0.796 30 1 ACEF O=C(O)CC[n+]1ccccc1/C=N/O 45245318 WYESWWQZQKMQGR-UHFFFAOYSA-O 195.198 0.257 30 1 ACEF COC1=CC(=O)[C@]2(C)CO[C@@H](O)[C@H]12 2356847966 PBCAFSVBCMHJCT-YIZRAAEISA-N 184.191 0.071 30 1 ACEF COC1=CC(=NO)C=C(OC)C1=O 13481660 CCDGCSRELTXURE-UHFFFAOYSA-N 183.163 0.460 30 1 ACEF C#CCO/N=C/[C@H]1CN2CC[C@H]1C2 13776014 MGKKEVVRFCPKMQ-SYOAYPNSSA-N 178.235 0.574 30 1 ACEF C/N=C1\C(Cl)=C(O)O[C@@H]1O 101360918 QEUMPRAGYGFSOB-SOKWOWHQSA-N 163.560 0.372 30 1 ACEF COCCCN1C=CC(=O)C(=O)[C@@H]1C 957689044 VZPISRAIRSTQIC-QMMMGPOBSA-N 197.234 0.379 30 1 ACEF CC#Cc1nc2ccnc(N)c2[nH]1 587953597 NAXKDZIQBBSEHI-UHFFFAOYSA-N 172.191 0.912 30 1 ACEF COCCN1C(=O)CC(=O)C=C1C 957689754 UAECJYHSFRUXGJ-UHFFFAOYSA-N 183.207 0.338 30 1 ACEF CC=CC#CC#CC(=O)O 2356391341 PLQITNSZGATMPR-UHFFFAOYSA-N 134.134 0.654 30 1 ACEF O=C(O)C=CC#CC#CC=CCO 2356485296 AJSNUBLNFVLJEB-UHFFFAOYSA-N 176.171 0.183 30 1 ACEF C=C1[C@@H](C(=O)OC)[C@H]1C(=O)OC 6002380 BBYRCAPYYSBUQL-OLQVQODUSA-N 170.164 0.135 30 1 ACEF O=C1Nc2nc[nH]c2[C@@H](S)N1 147346380 RAYSALKHRWPVRA-SCSAIBSYSA-N 170.197 0.473 30 1 ACEF CN1C(=O)CC[C@@H]1C#CC[N+](C)(C)C 27990031 LMKMOZUVABHNRP-JTQLQIEISA-N 195.286 0.317 30 1 ACEF C=C(CCC=C(C)CO)[C@H](O)CO 2356425734 KQEQOQFRAQMUKP-SNVBAGLBSA-N 186.251 0.615 30 1 ACEF C/N=C1\NCc2cc(O)c(O)cc2N1 27748854 IYSKESGVQHPNDW-UHFFFAOYSA-N 193.206 0.599 30 1 ACEF C[n+]1ccc(/C=N/O)c(F)c1 40981101 GOIFAGYTACLHFG-UHFFFAOYSA-O 155.152 0.458 30 1 ACEF CC#CC#CC#CC=C1C=C[C@@H](O)CO1 2356461654 OSNFDDFWUNUHNS-GFCCVEGCSA-N 198.221 0.848 30 1 ACEF Cc1ccc(/C=N/NC(=N)NO)cc1 71335453 QJXVDYPZHLBPNQ-IZZDOVSWSA-N 192.222 0.832 30 1 ACEF C=CCC=C1C(=O)O[C@@H](C)[C@H]1O 2356340160 IRUASSQXBISXFT-POYBYMJQSA-N 168.192 0.795 30 1 ACEF C=C(C)C[C@@H]1CN2CCC[C@H]2C(=O)N1 2356805760 ZWPFXFHNZBQFCS-ZJUUUORDSA-N 194.278 0.915 30 1 ACEF O/N=C1\CN2CC[C@@H]1C2 27901092 LUMMCSFJJIYEBU-VEDIPHOLSA-N 126.159 0.152 30 1 ACEF CN/N=C/c1cc(O)c(O)cc1O 261188715 YICYLDQZWYSANX-ONNFQVAWSA-N 182.179 0.357 30 1 ACEF C#CCN(C)CCN(C)CC#C 1857656507 YXKZIWQESLWWRC-UHFFFAOYSA-N 164.252 0.116 30 1 ACEF C#CCCO/N=C1\CN2CC[C@@H]1C2 27903191 IYTIRJKFPPCZDQ-HNLKAFMCSA-N 178.235 0.718 30 1 ACEF O=C[C@@]12[C@H]3CC[C@@H]1CC(=O)[C@@H]32 254075430 GEIHNNGRDSIJKQ-BUVSBJAHSA-N 150.177 0.801 30 1 ACEF C=CCC=C1C(=O)O[C@H](C)[C@@H]1O 2356340161 IRUASSQXBISXFT-SVRRBLITSA-N 168.192 0.795 30 1 ACEF C#CCNNCCc1ccccc1 26647794 YZWSFMLXYJBZHX-UHFFFAOYSA-N 174.247 0.957 30 1 ACEF CCCOC(=O)[C@]1(C)C=CC=[N+]1[O-] 28570034 MBGUEYZJLORBNG-VIFPVBQESA-N 183.207 0.849 30 1 ACEF C#C[C@H]1/C(=C\C(=O)OC)CCC[C@@H]1O 102934818 FOCDGBOYQRCIEA-OWSSEVEYSA-N 194.230 0.880 30 1 ACEF COc1noc2c1C[S@+](C)CC2 28760282 CJTCBKDFCKEXIX-LBPRGKRZSA-N 186.256 0.987 30 1 ACEF NC/C(N)=N/c1cccc(CN)c1 13780454 BWNWOGRCONOOAQ-UHFFFAOYSA-N 178.239 0.093 30 1 ACEF CC#Cc1nc2c(O)ncnc2[nH]1 587953778 TVOLVMBNEVSWNN-UHFFFAOYSA-N 174.163 0.430 30 1 ACEF C=C(C)C(=O)OC[C@](C)(O)C(C)=O 207124781 NFNXUHHOCPTCOZ-VIFPVBQESA-N 186.207 0.446 30 1 ACEF COC(=O)/C=C\C#CC#C[C@@H]1O[C@@H]1C 238782150 PCDNXYJKUQSRGB-VCNAMUQVSA-N 190.198 0.510 30 1 ACEF COC(=O)N(C)[C@@H](C)C#CCN(C)C 13823331 IUFKECYRCCVLGO-VIFPVBQESA-N 198.266 0.638 30 1 ACEF CCOC(=O)C1=CN(CC)CCC1=O 61942781 RXCKXBPUGJALLN-UHFFFAOYSA-N 197.234 0.728 30 3 ACEF N[C@@H](CS)CCSO 27100613 ZEGOZLVJQGHAJN-SCSAIBSYSA-N 153.272 0.840 30 1 ACEF O=C1CS[C@H](NN=C2CCCC2)N1 169338774 NPWZUZVBZLGMBV-QMMMGPOBSA-N 199.279 0.653 30 1 ACEF CC1=C[C@@H](O)[C@](C)(O)CC1=O 2356390296 XNSWLALPMYBULY-HTQZYQBOSA-N 156.181 0.017 30 1 ACEF NC(=S)N/N=C/Cc1ccco1 261118477 JDRTYIYDTAPWJY-RUDMXATFSA-N 183.236 0.641 30 1 ACEF CC=C(Cl)C1=C[C@@H](O)[C@H](O)C1=O 2356489378 VLJLBZXEKHNAQP-SVRRBLITSA-N 188.610 0.360 30 1 ACEF C=CC(=O)/C=C\C=C(\O)C(=O)O 31970569 BJIODCHLKBGSCT-QVXLNCAUSA-N 168.148 0.824 30 1 ACEF in-vitro CN1CCC(O)(C#CC(C)(C)O)CC1 169343470 LUTKNMZBXBBYSD-UHFFFAOYSA-N 197.278 0.217 30 1 ACEF C[C@H]1CC(=O)N(CC#CCN(C)C)C1 13833834 XOOJWROJJGHQPD-JTQLQIEISA-N 194.278 0.420 30 1 ACEF C#CC(C)(C)OC(=O)C(=[N+]=[N-])C(C)=O 5940580 RLPJUVHWUUICOK-UHFFFAOYSA-N 194.190 0.201 30 1 ACEF C=C1C(=O)O[C@@H]2CC[C@H](CF)[C@]12O 1772588665 ISZMMULZWRKQCK-ZXFLCMHBSA-N 186.182 0.579 30 1 ACEF C=C1C(=O)O[C@@H]2CC[C@H](COC)[C@]12O 1772630667 KAGXCERHQLBPKM-NQMVMOMDSA-N 198.218 0.256 30 1 ACEF C#CC#CC=CCCCO 2356579500 DGSFRBUXWRXGKS-UHFFFAOYSA-N 134.178 0.952 30 1 ACEF CC[C@H]1CNC(=O)C(=C(C)O)C1=O 2356395601 UDRDPXWHYDODIC-LURJTMIESA-N 183.207 0.544 30 1 ACEF C#CC(C)(C)O[C@H]1CN(C)CCO1 2356614337 QGVYEXQQPNOQQH-VIFPVBQESA-N 183.251 0.703 30 1 ACEF C1[C@@H]2O[C@@H](C[C@H]3O[C@@H]23)[C@H]2O[C@@H]12 238778852 NDMYZNGMFOIMGY-FWRBPFIFSA-N 154.165 0.082 30 1 ACEF Cc1nsnc1/C=N\O 28229426 PDPNLPOPEWFAAS-DJWKRKHSSA-N 143.171 0.655 30 1 ACEF C=C[C@@H]1O[C@H]1[C@H]1O[C@@H]1C#CC#CC#CC 95909508 AUFPYJCSAKLTQO-LOWDOPEQSA-N 198.221 0.737 30 1 ACEF biogenic,in-vitro C=CC=C(CO)C1=C[C@H](O)CCC1=O 2356525329 NULAGQBHFUHTPE-SECBINFHSA-N 194.230 0.741 30 1 ACEF O=C(O)CC(=O)/C=C(\Cl)C(=O)O 13510268 QOHGUQUQCPIROQ-RJRFIUFISA-N 192.554 0.238 30 1 ACEF in-vitro,metabolite C=C(CO)[C@@H](O)CC/C(C)=C\CO 14592329 KSMRZTSAPKWVGY-NVDWLVSRSA-N 186.251 0.615 30 1 ACEF endogenous,in-man CO/N=C(/C#N)C1=C[C@H]2CCN(C1)C2 28219744 URIJTFPSNIGFDA-GLFQRJSBSA-N 191.234 0.774 30 1 ACEF COC(=O)/C=C\C#CC#C[C@@H]1O[C@H]1C 238754674 PCDNXYJKUQSRGB-RASWUEQRSA-N 190.198 0.510 30 1 ACEF O=C(O)/C=C/C#CC#C/C=C\CO 14447505 AJSNUBLNFVLJEB-CGXWXWIYSA-N 176.171 0.183 30 1 ACEF endogenous,in-man CC(=O)C=CC(=C[C@H](C)O)CO 2356557363 KZEYOZKGIDUZLU-QMMMGPOBSA-N 170.208 0.431 30 1 ACEF CN=C(Cl)C1=C(N)OCCO1 2356705565 UGKTUBGRGVRZLO-UHFFFAOYSA-N 176.603 0.428 30 1 ACEF C[C@@H]1O[C@@H]1[C@@H]1O[C@H]1CC(=O)O 2356483461 KVKMCIRGYGREKN-SUAKCOOASA-N 158.153 0.016 30 1 ACEF C[C@H]1CC(=O)N1CC#CC[N+](C)(C)C 27655051 OGHFGFTWUUKTCR-JTQLQIEISA-N 195.286 0.317 30 1 ACEF O=C[C@]12[C@@H]3CC[C@@H]1[C@H]2C(=O)C3 254075432 GEIHNNGRDSIJKQ-YGBUUZGLSA-N 150.177 0.801 30 1 ACEF CC#CC#CC#CC=CC(=O)O 2356484816 IXWGFASHDDQZDI-UHFFFAOYSA-N 158.156 0.657 30 1 ACEF O=C(O)C(=O)C=C1C=C[C@H](O)CC1 2356719011 MPMDLNLJFJLITQ-ZETCQYMHSA-N 182.175 0.277 30 1 ACEF CCO/N=C/[C@H](O)CNC(C)(C)C 13736688 XTWDPMSYYKHNOK-XAPLUZPNSA-N 188.271 0.758 30 1 ACEF O=C1C=CC(=O)c2c(O)ncnc21 29222522 TXILEUYNMYGOLO-UHFFFAOYSA-N 176.131 0.117 30 1 ACEF O=C(O)CC[n+]1cccc(/C=N/O)c1 45302784 ITZPACRJRZVNPM-UXBLZVDNSA-O 195.198 0.257 30 1 ACEF CC#CC#CC#CC#C/C=C\[C@@H]1CO1 238783442 YSBRTMBNHRGHRP-BSYHEUMXSA-N 180.206 0.975 30 1 ACEF CN(C)/C(CN=O)=N\C1CC1 169726204 JICRAYQXMMCVBI-CLFYSBASSA-N 155.201 0.875 30 1 ACEF CC(=O)O/N=C/c1ncccc1CO 1629389 PYHQSPDGJVOIIP-VZUCSPMQSA-N 194.190 0.471 30 1 ACEF CNC1=CC(=O)c2c(c[nH]c2C)C1=O 2356497654 UPMKELQKOTYAEP-UHFFFAOYSA-N 190.202 0.805 30 1 ACEF C=C(C)N[C@H]1CCCCNC1=O 2356803053 WRABZUCKFZQQSB-QMMMGPOBSA-N 168.240 0.778 30 1 ACEF CO/N=C\C1=C[C@H]2CCN(C1)C2 53059396 WZDWXQWTPXGRKF-VUMIPSPVSA-N 166.224 0.881 30 1 ACEF C1[C@@H]2O[C@@H](C[C@@H]3O[C@H]23)[C@H]2O[C@@H]12 238740892 NDMYZNGMFOIMGY-YKOWBEQASA-N 154.165 0.082 30 1 ACEF COC1=C(C)C(=O)C(C)=C(O)C1=O 5114537 BUFFKORPJSMABA-UHFFFAOYSA-N 182.175 0.891 30 1 ACEF C[C@H]1OC(=O)/C=C\C(=O)/C=C/C[C@H]1O 105564615 RKYZCZCZRFHTAV-LORJBHLZSA-N 196.202 0.364 30 1 ACEF C=C1NC(=O)C(C(C)=O)=C(C)N1 957698452 WJPVKVWNPQXZMA-UHFFFAOYSA-N 166.180 0.040 30 1 ACEF C#C[C@@H]1/C(=C\C(=O)OC)CCC[C@H]1O 102934816 FOCDGBOYQRCIEA-BUMYOJGDSA-N 194.230 0.880 30 1 ACEF O/N=C/c1ncccc1C1OCCO1 5811468 ABUPZXMWHMPKOA-IZZDOVSWSA-N 194.190 0.935 30 1 ACEF CC(C)OCN1COCN/C1=N\C#N 5810830 KTESWORTEJFIOE-UHFFFAOYSA-N 198.226 0.043 30 1 ACEF CCN(C)CC#CCN1CCCC1=O 13454534 JSKWGKQVODJEEJ-UHFFFAOYSA-N 194.278 0.564 30 1 ACEF C=C(C)C#C[C@@H]1C[C@H](O)[C@@H]2O[C@H]2[C@@H]1O 2356700429 MIPSRQMZFWABRR-XXFSISAASA-N 194.230 0.075 30 1 ACEF COc1cccc(C#N)[n+]1C 96938850 JYHLEVQDYZAEOM-UHFFFAOYSA-N 149.173 0.391 30 1 ACEF C=C[C@@H]1COC(=O)C[C@]1(C)N 2356800116 PRPCIKOXPKFFLL-SVRRBLITSA-N 155.197 0.453 30 1 ACEF N#CC1(C#N)C(=O)c2ccncc2C1=O 1650247 VGDVBZQQBCTORT-UHFFFAOYSA-N 197.153 0.494 30 1 ACEF N=C(NO)N/N=C/[C@H]1C[C@H]2C=C[C@H]1C2 105425794 KFYIYNIBTQVYJF-WLQCJXNWSA-N 194.238 0.688 30 1 ACEF CN(C)C(=N)CS 137615163 GMUNLUGVNCQLRN-UHFFFAOYSA-N 118.205 0.455 30 1 ACEF Cc1ccc(C/C=N/NC(N)=S)o1 261070925 ABORTHSSIASBDG-BJMVGYQFSA-N 197.263 0.950 30 1 ACEF CCCCCONCC=O 6397287 PKNNPRVGISCRDL-UHFFFAOYSA-N 145.202 0.897 30 1 ACEF in-vitro CC(C)C[C@@H](O)C=NO 2356531138 PTNGBDGKORXXGZ-ZCFIWIBFSA-N 131.175 0.853 30 1 ACEF CCOC(=O)[C@]1(C)C[C@@H](C)C=[N+]1[O-] 28655002 UNEXDAIMKPVMLS-APPZFPTMSA-N 185.223 0.929 30 1 ACEF C=C(C)OC(=O)N1C[C@H]2CCN[C@H]2C1 2356705034 RRCVNZPBRGZORM-BDAKNGLRSA-N 196.250 0.950 30 1 ACEF CO/N=C(\C#N)[C@@H]1CN2CC[C@H]1C2 27428721 COFRKLYXCWVCKM-WGRRCAOGSA-N 179.223 0.464 30 1 ACEF CO/N=C(\C#N)[C@H]1CN2CC[C@H]1C2 27434931 COFRKLYXCWVCKM-JZGIUJARSA-N 179.223 0.464 30 1 ACEF CN(C)CCC1=CC(=O)C(O)=CC1=N 169329174 XQOIRVOMXUILMU-UHFFFAOYSA-N 194.234 0.909 30 1 ACEF O=C1C(F)=C[C@@H]2CO[C@H]1O2 1857637160 AULOPSOAILWXGL-CVYQJGLWSA-N 144.101 0.164 30 1 ACEF C=C(C)C#C[C@@H]1C[C@H](O)[C@@H]2O[C@@H]2[C@@H]1O 2356700427 MIPSRQMZFWABRR-NZHYYXIDSA-N 194.230 0.075 30 1 ACEF C=CCOP(=O)(O)O 13491811 DZMOLBFHXFZZBF-UHFFFAOYSA-N 138.059 0.282 30 1 ACEF C=C1C(=O)OC[C@@H]2[C@@H](C)C[C@H](O)[C@H]12 38338700 HSPJCHOGDIAXPU-DHJWIAQBSA-N 182.219 0.733 30 1 ACEF biogenic,in-vitro C=CC(=O)C#CC#CC#CC 13434019 QIJWZGUOSTUDEK-UHFFFAOYSA-N 142.157 0.772 30 1 ACEF CO/N=C(/C#N)[C@H]1CN2CCC1CC2 53204545 IQWCBYSUUOFOMF-ZJVCQKQLSA-N 193.250 0.854 30 1 ACEF C#[N+][C@H](C(=O)N1CCOCC1)C(C)C 84669920 LOIRPEZZSCQTQZ-VIFPVBQESA-N 197.258 0.833 30 1 ACEF CC(=O)OCC[S+](C)C 5161421 PXWHMHUMUKLKOR-UHFFFAOYSA-N 149.235 0.427 30 1 ACEF CC#CC#CC#CC#CC=C[C@@H]1CO1 2356616497 YSBRTMBNHRGHRP-CYBMUJFWSA-N 180.206 0.975 30 1 ACEF COC(=O)C=CC#CC#CCCCO 2356472716 GVHVJNIRFCJLDX-UHFFFAOYSA-N 192.214 0.495 30 1 ACEF C[C@@H](O)C(=O)C=Cc1cocn1 2356681627 AIHMOYLVRIJCNB-ZCFIWIBFSA-N 167.164 0.638 30 1 ACEF C[C@@H]1O[C@@H]1[C@H]1O[C@@H]1CC(=O)O 2356483460 KVKMCIRGYGREKN-FXZMZVCPSA-N 158.153 0.016 30 1 ACEF CC[C@H](O)C#CC#CC=CC(=O)O 2356520910 CRRZPEMJSQSTDV-VIFPVBQESA-N 178.187 0.405 30 1 ACEF C=C1[C@H]2[C@@H](O)C[C@@H]([C@H]2O)C1(C)C 100042458 UTHFJTAIHAUTJK-XSPKLOCKSA-N 168.236 0.940 30 1 ACEF biogenic,in-vitro CO/N=C/[C@@H]1CN2CCC1CC2 3934659 RQFRQMMYBMWQBM-ZFZMKPAXSA-N 168.240 0.960 30 1 ACEF CNc1nc(C#N)nc(N(C)C)c1N 40849103 GRBYZMIFUISEDW-UHFFFAOYSA-N 192.226 0.038 30 1 ACEF CO[C@@H](CC[S+](C)C)C(=O)O 5552384 KAFDTTXVCHCFIU-LURJTMIESA-O 179.261 0.354 30 1 ACEF N=CNC(CS)=C(O)O 100389295 BTAFRBITZCTANE-UHFFFAOYSA-N 148.187 0.398 30 1 ACEF endogenous,in-vitro CO/C(C[C@H](C)O)=N/O 238735856 WOXYWBRYFBTTRZ-RTNQAQHFSA-N 133.147 0.191 30 1 ACEF Cc1nc2c(cc1C#N)c(N)nn2C 1857607287 MYNRURULFWJKOQ-UHFFFAOYSA-N 187.206 0.731 30 1 ACEF C=C1C(=O)[C@@]2(C)O[C@]2(C)[C@H]1C(=O)O 104876744 HBECYYFDLZZMPL-JISRMSBWSA-N 182.175 0.374 30 1 ACEF SCNCS 33805288 UQYHHBYNPBMDEF-UHFFFAOYSA-N 109.219 0.351 30 1 ACEF in-vitro CC=C1C(=O)C=C2NCC[C@H]3O[C@]213 2356605461 HMBHMEJEJFRMFV-ZJUUUORDSA-N 177.203 0.530 30 1 ACEF C[C@@H](O)C=CC#C[C@H]1CCC(=O)O1 2356708667 YBINBZCRYSTRIP-BDAKNGLRSA-N 180.203 0.632 30 1 ACEF CC#Cc1nc2cnnc(O)c2[nH]1 587953321 KBYMDXLYKFOSGI-UHFFFAOYSA-N 174.163 0.430 30 1 ACEF COC(=O)C=CC#CC#CC=CCO 2356459386 KDEVFRDBFLWTKI-UHFFFAOYSA-N 190.198 0.271 30 1 ACEF C#CC#CC#C/C=C/C(=O)OC 14614411 DSAMPKLVJYAYMW-CMDGGOBGSA-N 158.156 0.356 30 1 ACEF C/N=C1\NCc2c(ccc(O)c2O)N1 27845115 CKAZFXSFGWDGBJ-UHFFFAOYSA-N 193.206 0.599 30 1 ACEF O=C1C[C@@H]2C[C@H](O1)[C@H]1O[C@H]1C2 1613594 XINNHNSIWGBMQF-FZGKIIIMSA-N 154.165 0.479 30 1 ACEF Cc1n[nH]c(=O)n1/N=C/c1ccco1 1860300 CXZYHWHOVKEACL-WEVVVXLNSA-N 192.178 0.355 30 1 ACEF C#CCNCCCCNCC#C 59064516 SLVHHBPYKGMWTB-UHFFFAOYSA-N 164.252 0.212 30 1 ACEF in-vitro N=C(N)NCc1cccc(CC=O)c1 98208291 ROVJVJPDBIXZTC-UHFFFAOYSA-N 191.234 0.411 30 1 ACEF in-vitro C=C(CO)[C@@H](O)CCC(C)=CCO 2356664161 KSMRZTSAPKWVGY-JTQLQIEISA-N 186.251 0.615 30 1 ACEF CC(=O)C=C1OC(=O)C(C)=C1O 2356491920 UHBRGPQMMUQLOR-UHFFFAOYSA-N 168.148 0.848 30 1 ACEF CC=CN[C@H](CS)C(=O)O 2356332852 KSDAHRVZCLPQRO-RXMQYKEDSA-N 161.226 0.493 30 1 ACEF C#C[C@@H]1OCC2(CCN(C)CC2)O1 27977808 PUYVHMHNZOCCFN-SECBINFHSA-N 181.235 0.457 30 1 ACEF C[C@@H]1OC(=O)C=CC(=O)C=C[C@H]2O[C@H]12 2356562341 RAWBOGKVAAFNEW-SKWCMTHISA-N 194.186 0.381 30 1 ACEF CC(=O)OCCC1(O)C=CC(=O)C=C1 15266826 OLSBSHYYMNUCIK-UHFFFAOYSA-N 196.202 0.366 30 1 ACEF COCCC/N=C(/CN=O)N(C)C 169726203 REZSNOHTSIDDGC-HJWRWDBZSA-N 187.243 0.749 30 1 ACEF O=C(O)/C=C/C#CCC/C=C\CO 38789060 YKLIFQPPZZVFPR-CGXWXWIYSA-N 180.203 0.959 30 1 ACEF CNC(=O)c1ccc(C(=O)NO)cc1 95589859 PVWFSNDIULQQLV-UHFFFAOYSA-N 194.190 0.165 30 1 ACEF C=CC(=O)C(=C)N 584904876 AHTXUWSCLWCTPN-UHFFFAOYSA-N 97.117 0.214 30 1 ACEF in-vitro CCCC/C=C/C(=O)[C@@H](N)C(=O)O 1561528235 UAGWYTNTGQGUQN-HQZHTGGTSA-N 185.223 0.714 30 1 ACEF O=C[C@@]12[C@H]3CC[C@@H]1[C@@H]2C(=O)C3 1651505 GEIHNNGRDSIJKQ-HIORRCEOSA-N 150.177 0.801 30 1 ACEF C#CCCO/N=C1\CN2CC[C@H]1C2 27903197 IYTIRJKFPPCZDQ-YHTNPHCKSA-N 178.235 0.718 30 1 ACEF C[N+]1(C)CCC(=NO)CC1 27633868 MYDJQJRRTMYRND-UHFFFAOYSA-O 143.210 0.687 30 1 ACEF C=C1C(OC)=CC(=O)[C@@]1(C)CO 2356829206 IVWZSQCKWUPCTA-VIFPVBQESA-N 168.192 0.654 30 1 ACEF CSc1nnc(C(C#N)C#N)nn1 32067555 UEZGETJAPDLWSQ-UHFFFAOYSA-N 192.207 0.119 30 1 ACEF CCOC(=O)C[n+]1cccc(O)c1 1857654023 IKZYUMSEBBALFY-UHFFFAOYSA-O 182.199 0.243 30 1 ACEF O=C1C=C(CN2CCCC2)OCC1=O 957734713 DGPLSBXJCFKYKP-UHFFFAOYSA-N 195.218 0.135 30 1 ACEF O=C1C=C(CO)C(=O)C(Cl)=C1O 1857750834 VDEVXSRLKGFPJY-UHFFFAOYSA-N 188.566 0.065 30 1 ACEF C=C1C[C@H](O)[C@@H]2[C@H](O)[C@H]1C2(C)C 238734328 VOLSQZSNCDROFU-RBXMUDONSA-N 168.236 0.940 30 1 ACEF C=C[C@@H](O)C#CC#CCCCC(=O)O 14512595 JTAJCTRGYYNPLJ-SNVBAGLBSA-N 192.214 0.795 30 1 ACEF CC(C)(O)C1=CC[C@]2(C)O[C@@H]2C1=O 145901978 SMJLJQLKGNOQIB-SCZZXKLOSA-N 182.219 0.814 30 1 ACEF O=C1Nc2nc[nH]c2[C@H](S)N1 147346178 RAYSALKHRWPVRA-BYPYZUCNSA-N 170.197 0.473 30 1 ACEF O=C(O)C=CC#CC#CCCCO 2356307930 FFWLSJVIZWBSTJ-UHFFFAOYSA-N 178.187 0.407 30 1 ACEF CC(C)(/C=N/O)S(C)(=O)=O 33842596 RHHFCOADWJXKCX-GQCTYLIASA-N 165.214 0.270 30 1 ACEF COCC/N=C(/CN=O)N(C)C 169726202 UGQRFSHZKWDRDC-FPLPWBNLSA-N 173.216 0.359 30 1 ACEF O[C@@H]1C#CCSCC#C/C=C\1 18176061 GKHKXMZLELCPJA-ANTNXHBISA-N 164.229 0.657 30 1 ACEF C#CCOCN1C=CN(C)/C1=C/N=O 136851948 YDSFJKHMJKIHDA-CLFYSBASSA-N 193.206 0.878 30 1 ACEF N#C[C@H]1C(=O)C=Cn2ccnc21 958003419 NNAUIPZXOSUXSX-LURJTMIESA-N 159.148 0.544 30 1 ACEF C/N=C(/C=N/O)N(C)C 73294769 QYDDSRQUUUCIBU-IUQJDUBZSA-N 129.163 0.036 30 1 ACEF O[C@H]1c2ccccc2[C@H](O)[C@H]2O[C@H]12 149176566 UBZIRRGOXVDJQB-AXTSPUMRSA-N 178.187 0.534 30 1 ACEF CC(=N/N=C(C)/C(C)=N/N)/C(C)=N/N 195516588 HHYHTXIRMGYIGZ-WNNUQOISSA-N 196.258 0.492 30 1 ACEF NOc1ccc(CC=O)cc1 238758399 KKVURAANLMYVLA-UHFFFAOYSA-N 151.165 0.681 30 1 ACEF C[C@@H]1C=C(C(=O)O)C[C@@H]2O[C@@H]21 2356491703 OGZMDPACRQJBBZ-PRMYIZFSSA-N 154.165 0.805 30 1 ACEF CC[C@H](O)C#CC#CC=CC(=O)OC 2356421453 KQTZHPPDJBRICX-JTQLQIEISA-N 192.214 0.493 30 1 ACEF O=C1COc2c(F)cccc2N1O 35079152 BHRSAOKCHXFERD-UHFFFAOYSA-N 183.138 0.940 30 1 ACEF C/C=C/C(N)=N/CCC[C@H](N)C(=O)O 169720397 RIIDRLUFTKIGSQ-XBBYQOBLSA-N 199.254 0.112 30 1 ACEF CC[C@@H](O)C#CC#CC=CC(=O)O 2356520909 CRRZPEMJSQSTDV-SECBINFHSA-N 178.187 0.405 30 1 ACEF C#CCN(C)CCc1cn(CC)nn1 1857585809 QFBOZTOFWRKCSY-UHFFFAOYSA-N 192.266 0.406 30 1 ACEF C=C[C@@H](C(=O)O)[C@@H]1C[C@H]1N 1857654491 VZMJFEHSTASNCL-NGJCXOISSA-N 141.170 0.220 30 1 ACEF CN1CCC=C(CCC(=O)NO)C1=O 40566793 WZCYBYUTJYGQCS-UHFFFAOYSA-N 198.222 0.061 30 1 ACEF CC1=C[C@H](O)[C@](C)(O)CC1=O 2356390297 XNSWLALPMYBULY-JGVFFNPUSA-N 156.181 0.017 30 1 ACEF C=C1[C@@H]2[C@@H](O)[C@H](C[C@H]2O)C1(C)C 2356331056 UTHFJTAIHAUTJK-KZVJFYERSA-N 168.236 0.940 30 1 ACEF CO/N=C(\C#N)[C@@]12CCCN(CC1)C2 49892905 WJIDIDMJHVMZSA-LZAIMSLLSA-N 193.250 0.998 30 1 ACEF O=C(O)/C=C/C#CC#C/C=C/CO 14447510 AJSNUBLNFVLJEB-KQQUZDAGSA-N 176.171 0.183 30 1 ACEF C=CCN[C@H]1NNC(=S)S1 618012005 KCXDISBCRSJXDL-BYPYZUCNSA-N 175.282 0.172 30 1 ACEF COC1=CC(=O)C[C@@]1(O)C(C)C 82047481 RRMXXDXGAFZZSU-SECBINFHSA-N 170.208 0.877 30 1 ACEF C[C@H](C=O)O[C@H](C)C(=O)O 263614641 PXTAAGVROLGXED-RFZPGFLSSA-N 146.142 0.064 30 1 ACEF in-vitro CO/N=C(\C#N)C1=CCCN(C)C1 27642129 CBOPDFIRBQHXIG-PKNBQFBNSA-N 179.223 0.774 30 1 ACEF C/[N+]([O-])=C/c1ccc2c(c1)OCO2 35482833 QJLNAJPMGGSMKJ-YHYXMXQVSA-N 179.175 0.974 30 1 ACEF COC(=O)CC#CC#CC=CCO 2356532669 STYNYRFMDCKVBQ-UHFFFAOYSA-N 178.187 0.105 30 1 ACEF N/C(=N\O)N1CC[C@@H]2C=CC=C[C@@H]2C1 28098621 CBDNYVJUPXWEHI-DTWKUNHWSA-N 193.250 0.754 30 1 ACEF C/C=N/c1cc[nH]c(=O)n1 84711568 QSJNRTCJVPCSHR-FARCUNLSSA-N 137.142 0.492 30 1 ACEF O[C@H]1c2ccccc2[C@H]2O[C@@H]2[C@H]1O 100074399 XDSJRQRRQDAPNL-AXTSPUMRSA-N 178.187 0.534 30 1 ACEF in-vitro N#C[C@@H]1N[C@H](CO)[C@@H]1c1ccccc1 95897660 UEFFFBIGLNFMIJ-HBNTYKKESA-N 188.230 0.626 30 3 ACEF CC=CC#CC#CC#CC#C[C@H]1CO1 2356571583 VSYJLBVSOCDDKU-ZDUSSCGKSA-N 180.206 0.975 30 1 ACEF C#CCC[C@H]1CCNC[C@@H]1C(=O)O 653730857 NXKNVXYVTQOKCD-IUCAKERBSA-N 181.235 0.710 30 1 ACEF CC[C@H](S)P(=O)(O)O 53229557 PMCCSSODVYHTNA-VKHMYHEASA-N 156.143 0.830 30 1 ACEF in-vivo C=CC=C(CO)C1=C[C@@H](O)CCC1=O 2356525330 NULAGQBHFUHTPE-VIFPVBQESA-N 194.230 0.741 30 1 ACEF O=C1C[C@@H]2C[C@@H]3O[C@@H]3[C@@H](C2)O1 1613593 XINNHNSIWGBMQF-SKHQTKALSA-N 154.165 0.479 30 1 ACEF CC(=O)C=CC(=C[C@@H](C)O)CO 2356557362 KZEYOZKGIDUZLU-MRVPVSSYSA-N 170.208 0.431 30 1 ACEF COC1=CC(=O)[C@]2(C)CO[C@H](O)[C@@H]12 2356847965 PBCAFSVBCMHJCT-VGMNWLOBSA-N 184.191 0.071 30 1 ACEF C=C(C)C#C[C@@H]1C[C@H](O)[C@@H]2O[C@@H]2[C@H]1O 2356700428 MIPSRQMZFWABRR-ORMBPQIASA-N 194.230 0.075 30 1 ACEF C/C(=N\C#N)N(C)C[C@@H]1CCOC1 103209798 NGGZUWLLIVCAQB-OHMLCJAVSA-N 181.239 0.854 30 1 ACEF O=C1CCC2=C1NCOC2 33830474 FMRTWLQPHKKGQW-UHFFFAOYSA-N 139.154 0.181 30 1 ACEF biogenic,in-vitro CC(C)N1C[C@H]1C=O 64624944 RHDNNKQDLVQQLJ-PKPIPKONSA-N 113.160 0.278 30 1 ACEF in-vitro C[S@@](=O)C(C)(C)C=NO 2356745224 MREKWRXNZRZCQH-SECBINFHSA-N 149.215 0.604 30 1 ACEF C[C@H](C=O)c1cc(O)cc(=O)o1 2356626425 XVKTWSZJQDOMMI-RXMQYKEDSA-N 168.148 0.648 30 1 ACEF O=C(O)CC(=O)C=C(Cl)C(=O)O 2356784900 QOHGUQUQCPIROQ-UHFFFAOYSA-N 192.554 0.238 30 1 ACEF C[C@H]1OC(=O)/C=C/C(=O)/C=C\[C@H]2O[C@@H]12 169293651 RAWBOGKVAAFNEW-HCHMWTNMSA-N 194.186 0.381 30 1 ACEF C#CC#CC#CC=CC(=O)OC 2356374744 DSAMPKLVJYAYMW-UHFFFAOYSA-N 158.156 0.356 30 1 ACEF C[C@@H]1C[C@H]2O[C@H]2C=CC(=O)CC(=O)O1 2356625445 MXRJZFNJVFPSQN-BWVDBABLSA-N 196.202 0.605 30 1 ACEF C=Cc1nc(C#N)c(N)o1 1650129 MUCVMTGUEHCCHA-UHFFFAOYSA-N 135.126 0.771 30 1 ACEF C1C[C@H]2O[C@@H]2[C@H]1O[C@@H]1CC[C@H]2O[C@H]12 100897544 ADAHGVUHKDNLEB-XJHPQEAJSA-N 182.219 0.863 30 1 ACEF in-vitro CONC(=O)[C@@H](C)CS 103236588 LASCWXKRXCYRFH-BYPYZUCNSA-N 149.215 0.230 30 1 ACEF C=C(CO)[C@H](O)CC/C(C)=C\CO 14592328 KSMRZTSAPKWVGY-DAGBOUIGSA-N 186.251 0.615 30 1 ACEF endogenous,in-man CCC1=CC(=O)C(N2CC2)=CC1=O 53230302 QGYUYAKXXRUVQB-UHFFFAOYSA-N 177.203 0.674 30 1 ACEF N#CC[C@@H]1[C@H]2[C@H]3C[C@H]1C(=O)[C@@H]23 254194006 VZYFIBQSLJGGRS-FMGWEMOISA-N 147.177 0.981 30 1 ACEF CC1(C)CC(=O)C=C(C(=O)O)[C@]1(C)O 1911578764 KFTXLWZNWCBPSO-JTQLQIEISA-N 198.218 0.747 30 1 ACEF C=C(C)C#C[C@]1(O)C[C@@H](O)CC[C@@H]1O 2356874318 YUVVZJWWPOAMSK-DCAQKATOSA-N 196.246 0.203 30 1 ACEF C#CCN(N)Cc1ccccc1 26651414 FHZQYWSEDKFBLY-UHFFFAOYSA-N 160.220 0.996 30 1 ACEF NNC=C1C=CC=CC1=O 2356330771 RHPIFAMEPPCHGX-UHFFFAOYSA-N 136.154 0.029 30 1 ACEF CC=CC1=C(C)C(=O)[C@@H](O)O1 2356421444 KOSNSRSUZPLHAV-QMMMGPOBSA-N 154.165 0.754 30 1 ACEF C/C(=N\[C@@H](C)C(=O)O)C(=O)O 33760954 RMNKXPFQVJYGNG-QHNUXDHSSA-N 159.141 0.005 30 1 ACEF in-vitro C[C@H]1OCCC2=C1C=NC(=O)[C@@H]2C=O 100733911 MBYZKNWOAOHALV-HZGVNTEJSA-N 193.202 0.518 30 1 ACEF COCC1=C(C)C(=O)C=C(OC)C1=O 103205557 DENRMFYMQMGYPD-UHFFFAOYSA-N 196.202 0.631 30 1 ACEF C=C1CO[C@@]2(OC)CC(=O)OC[C@H]12 2356404123 DEJHQJQRBACQQV-APPZFPTMSA-N 184.191 0.479 30 1 ACEF O/N=C/C1=CCOCC1 28250688 ATDOGUBFWCZZDH-FNORWQNLSA-N 127.143 0.793 30 1 ACEF in-vitro C=C(CC(=O)O)C(=C)C(=O)O 95625995 YNNMOGWGBFSMGB-UHFFFAOYSA-N 156.137 0.658 30 1 ACEF in-man COC(=O)C=CC#CC=CC(=O)OC 2356541282 QWXCQNBXZMDLSL-UHFFFAOYSA-N 194.186 0.448 30 1 ACEF C=CC/C(S)=N\OS(=O)(=O)O 62592218 KUCLLOHRTWVXPV-UHFFFAOYSA-N 197.237 0.625 30 1 ACEF in-vitro C[C@]1(O)CC[C@]2(C#N)CC[C@@H]1[C@@H]2O 102970733 FJSISPNYZHFTCV-KATARQTJSA-N 181.235 0.812 30 1 ACEF CCOC(=O)[C@]1(C)C[C@H](C)C=[N+]1[O-] 28654999 UNEXDAIMKPVMLS-CBAPKCEASA-N 185.223 0.929 30 1 ACEF C=C1NC(=O)NC=C1C(C)=O 957723671 MUQILFASDSZJBL-UHFFFAOYSA-N 152.153 0.286 30 1 ACEF CO/N=C(\C#N)[C@]12CCCN(CC1)C2 49892903 WJIDIDMJHVMZSA-QSARLWQPSA-N 193.250 0.998 30 1 ACEF CN=CC1C(=O)CCC1=O 2356811817 BGJARVMXYBPACH-UHFFFAOYSA-N 139.154 0.235 30 1 ACEF CC=CC#CC#CC#CC#C[C@@H]1CO1 2356571582 VSYJLBVSOCDDKU-CYBMUJFWSA-N 180.206 0.975 30 1 ACEF C=C(C)[C@@H](O)CCC(=CCO)CO 2356644718 RDOGOMPUCIUOGB-JTQLQIEISA-N 186.251 0.615 30 1 ACEF C[S@@](=O)CC[C@H](N)CS 28256703 NIAJBPNCQFEPJW-CDUCUWFYSA-N 167.299 0.012 30 1 ACEF S[C@@H]1BC1 299848521 JUUMZLXGJYNIFZ-REOHCLBHSA-N 71.941 0.111 30 1 ACEF O[C@H]1c2ccccc2[C@H](O)[C@H]2O[C@@H]12 17251047 UBZIRRGOXVDJQB-AATLWQCWSA-N 178.187 0.534 30 1 ACEF C[C@@H]1OC(=O)C=CC(=O)C=C[C@@H]2O[C@H]12 2356562339 RAWBOGKVAAFNEW-KADJCCMJSA-N 194.186 0.381 30 1 ACEF O[C@@H]1c2cocc2[C@@H](O)[C@H]2O[C@@H]12 35881907 MKXNJYOXVYLCPJ-XUTVFYLZSA-N 168.148 0.127 30 1 ACEF [N-]=[N+]=NCC(=O)NCCS 58631990 JSHBGIMPVAGZMY-UHFFFAOYSA-N 160.202 0.343 30 1 ACEF in-vitro CC(C)C1=CC(=O)[C@@H](O)C(=O)C=C1 957841246 HQCYMTTXXYQPHS-JTQLQIEISA-N 180.203 0.638 30 1 ACEF CC[C@H](C)[C@H]1NC(=O)C(=C(C)O)C1=O 2356598828 CGMTUJFWROPELF-YLWLKBPMSA-N 197.234 0.932 30 1 ACEF C#CCN1CCSC1=N 39078666 RXGHEQXITSNNNR-UHFFFAOYSA-N 140.211 0.603 30 1 ACEF OCC=CC=CC#CCCCO 2356605944 VTYZRIHEJNGHHM-UHFFFAOYSA-N 166.220 0.867 30 1 ACEF O=C1CCC=C2N=C3N=CNN3C=C12 958006927 MJUGLXYZEJJXLG-UHFFFAOYSA-N 188.190 0.335 30 1 ACEF C=CCC=C1C(=O)O[C@@H](C)[C@@H]1O 2356340162 IRUASSQXBISXFT-XPUUQOCRSA-N 168.192 0.795 30 1 ACEF O=C(NO)[C@H]1C[C@@H]2C=C[C@H]1C2 6576746 IJKQNYVVENYLEA-VQVTYTSYSA-N 153.181 0.704 30 1 ACEF C[C@@H]1CC(=O)N(CC#CCN(C)C)C1 13833835 XOOJWROJJGHQPD-SNVBAGLBSA-N 194.278 0.420 30 1 ACEF C/C=C\[C@]12O[C@H]1C(=O)C(OC)=CC2=O 238772786 PSHGBKDLSXUEFM-RWCMCFKCSA-N 194.186 0.382 30 1 ACEF COC1=C(C)C(=O)C(OC)=C(C)C1=O 85549686 AJAVKSFVAFPKQM-UHFFFAOYSA-N 196.202 0.979 30 1 ACEF CC(/C=N/O)=N/N=C(C)\C=N\O 103730960 NYVNCKYWGBTIGE-WTGDONBYSA-N 170.172 0.743 30 1 ACEF Oc1cccc2c1[C@@H](O)[C@H]1O[C@H]1[C@H]2O 685935279 GUCDQYRLEPKXBP-QCLAVDOMSA-N 194.186 0.240 30 1 ACEF biogenic,in-vitro CC(=O)C1=CC=C(C)O[C@@H]1O 2356842881 MZLNLPWSGIWGOB-QMMMGPOBSA-N 154.165 0.754 30 1 ACEF O=C1CCN1CC#CCN1CCCC1 27645745 BHNWCPXBMCJVAS-UHFFFAOYSA-N 192.262 0.318 30 1 ACEF C[C@@H]1C[C@@H]2O[C@@H]2C=CC(=O)CC(=O)O1 2356625447 MXRJZFNJVFPSQN-VDAHYXPESA-N 196.202 0.605 30 1 ACEF Cn1cc(C=O)cc1/C=C/C(=O)NO 43025722 HNAPFMFAGIZCIF-NSCUHMNNSA-N 194.190 0.356 30 1 ACEF O=C1OC[C@H]2C[C@H]3O[C@H]3C[C@@H]12 103218176 QPZFHDWVZQLJJT-GBNDHIKLSA-N 154.165 0.337 30 1 ACEF C#CC1(O)C[C@H](C)N(C)[C@H](C)C1 368500 RPYVIDQHSNAQAX-ULKQDVFKSA-N 167.252 0.853 30 1 ACEF C=C1CC[N+]2([O-])CC[C@@H](O)[C@@H]12 14490111 CYZTVEYWCCQFEO-ZAZKALAHSA-N 155.197 0.394 30 1 ACEF CC(C)C[C@H](N)[C@@H](O)[C@@]1(C)CO1 98208204 BVRWKLDQTWQJLD-DJLDLDEBSA-N 173.256 0.510 30 1 ACEF in-vitro C#Cc1ccc2c(O)nc(O)nc2n1 587562136 ZDWFCNWUWHUTMX-UHFFFAOYSA-N 187.158 0.417 30 1 ACEF CN=CC1C(=O)OC(C)(C)OC1=O 2356871391 YAHGQBHPHFRAKU-UHFFFAOYSA-N 185.179 0.139 30 1 ACEF O=C1COc2ccc(F)cc2N1O 35079148 LGSRGAGHVDOILK-UHFFFAOYSA-N 183.138 0.940 30 1 ACEF C=CCC=C1C(=O)O[C@H](C)[C@H]1O 2356340159 IRUASSQXBISXFT-HTRCEHHLSA-N 168.192 0.795 30 1 ACEF CC[C@H](C)[C@@H]1NC(=O)C(=C(C)O)C1=O 2356598826 CGMTUJFWROPELF-XNCJUZBTSA-N 197.234 0.932 30 1 ACEF C=C1[C@H]2[C@@H](O)C[C@@H]([C@@H]2O)C1(C)C 2356331055 UTHFJTAIHAUTJK-JBDRJPRFSA-N 168.236 0.940 30 1 ACEF C#CCCOCn1ccnc1/C=N/O 55685110 XRXDLKBYPQHCIO-YRNVUSSQSA-N 193.206 0.689 30 1 ACEF CN(C)C(/C=N/O)=N\C1CCC1 73257765 ZUAJLYYWLQMVIH-BXXMFMFASA-N 169.228 0.959 30 1 ACEF C=CC(=O)CC(=O)O 33822346 KSSFGJUSMXZBDD-UHFFFAOYSA-N 114.100 0.216 30 1 ACEF N#CC[C@@H]1[C@H]2C[C@H]3[C@@H](C2=O)[C@H]13 105519089 VZYFIBQSLJGGRS-FMDGEEDCSA-N 147.177 0.981 30 1 ACEF CC=CC#CC#CCCO 2356381161 BPNAUFVEGQLPFM-UHFFFAOYSA-N 134.178 0.952 30 1 ACEF C/N=C(\N)NCCCCc1c[nH]cn1 29216245 UEEHEUCRFVEWHP-UHFFFAOYSA-N 195.270 0.267 30 1 ACEF Cc1ccc(/C=N/n2nnnc2N)o1 526038 ZKBWTTJXLBXQBL-RUDMXATFSA-N 192.182 0.039 30 3 ACEF CC#CC#C/C=C1\OCC[C@H]1O 238779297 XVIIXANOWJAGMG-WPVMNKCKSA-N 162.188 0.678 30 1 ACEF C[C@@H](C=O)C[C@H]1C=CC(=O)CO1 27311389 SPZCVZCBURGUIP-VXNVDRBHSA-N 168.192 0.736 30 1 ACEF CN1C(=O)CC[C@H]1C#CC[N+](C)(C)C 27990035 LMKMOZUVABHNRP-SNVBAGLBSA-N 195.286 0.317 30 1 ACEF CN(C)c1cc(N(C)C)nc(C#N)n1 40829292 SDBFCPJQAVQFRQ-UHFFFAOYSA-N 191.238 0.480 30 1 ACEF O=C(O)CC#CC#CC=CCO 2356645784 DSMORYZYOBMZIC-UHFFFAOYSA-N 164.160 0.016 30 1 ACEF C=CCn1sc(N)c(C#N)c1=N 2475830 IXCLCVNQACRLJV-UHFFFAOYSA-N 180.236 0.669 30 1 ACEF CC(C)C[C@@H](O)/C=N\O 238757243 PTNGBDGKORXXGZ-CDXJMXTPSA-N 131.175 0.853 30 1 ACEF C=CCO/N=C1\CN2CC[C@H]1C2 13780088 HZBFWEFEEQOAMW-VPOJCXOPSA-N 166.224 0.881 30 1 ACEF C=CCO/N=C1\CN2CC[C@@H]1C2 13780087 HZBFWEFEEQOAMW-KGSKPCQNSA-N 166.224 0.881 30 1 ACEF C#[N+][C@@H](C(=O)N1CCOCC1)C(C)C 84669921 LOIRPEZZSCQTQZ-SECBINFHSA-N 197.258 0.833 30 1 ACEF CC(=O)N1CCC[C@H]1C#CCN(C)C 12240 CPIUMVHVTRAEHA-LLVKDONJSA-N 194.278 0.562 30 1 ACEF COc1cccc(NCC(=O)NO)c1 1857634317 YEKDGZZWZZFEAY-UHFFFAOYSA-N 196.206 0.613 30 1 ACEF O=C1C=CC=C/C1=C\NO 100199383 GFCNBJDXQMZOOC-AATRIKPKSA-N 137.138 0.544 30 1 ACEF in-vitro N#C[C@H]1N[C@@H](CO)[C@H]1c1ccccc1 95897657 UEFFFBIGLNFMIJ-VWYCJHECSA-N 188.230 0.626 30 1 ACEF C=NN(C)C=C(C)N 2356705552 SVQZHSFSWNCTIO-UHFFFAOYSA-N 113.164 0.354 30 1 ACEF CCOC[n+]1ccn(C)c1/C=N/O 27554714 UMLBRIIKPQMRIO-UHFFFAOYSA-O 184.219 0.115 30 1 ACEF C=C1N=C2N=CNN2C(C)=C1C(C)=O 958006945 YUFUDNKPFLIEJW-UHFFFAOYSA-N 190.206 0.581 30 1 ACEF CC(O)(C/C=N\O)C/C=N\O 238776622 ZNXQEPVZHGNHAW-IUNAMMOKSA-N 160.173 0.438 30 1 ACEF C#CCCOC[n+]1ccn(C)c1C 27560876 OFQCKNPKVTZTFB-UHFFFAOYSA-N 179.243 0.618 30 1 ACEF C=C(C)C#C[C@]1(O)C[C@@H](O)CC[C@H]1O 2356874317 YUVVZJWWPOAMSK-AXFHLTTASA-N 196.246 0.203 30 1 ACEF CC#CC#C/C=C1/OCC[C@H]1O 15274206 XVIIXANOWJAGMG-ZFZMKPAXSA-N 162.188 0.678 30 1 ACEF N#Cc1ccc(Cn2ccc(=N)[nH]2)nc1 1857759005 QTHVDOIRDJQUFU-UHFFFAOYSA-N 199.217 0.611 30 1 ACEF CC=C1C(=O)C=C2NCC[C@@H]3O[C@]213 2356605459 HMBHMEJEJFRMFV-UWVGGRQHSA-N 177.203 0.530 30 1 ACEF CC=CC=CC(=O)C[C@@H](O)CO 2356634336 CVXBLEJVLAGHLG-SECBINFHSA-N 170.208 0.431 30 1 ACEF C=C[C@]1(O)CC(NC(=O)OC)=CC1=O 13354609 FLNBQOCZHUWGNK-VIFPVBQESA-N 197.190 0.116 30 1 ACEF in-vitro CC(=O)O[C@]12C=CC(=O)C[C@H]1OCC2 40847113 PZOSJQZCHVKTQJ-ZJUUUORDSA-N 196.202 0.606 30 1 ACEF Cn1cc(O)c2cc(C#N)c(N)nc21 957970399 DDCLSIXTOMWXBA-UHFFFAOYSA-N 188.190 0.733 30 1 ACEF C[S@@](=O)C(C)(C)/C=N\O 137678883 MREKWRXNZRZCQH-RNEXMXFGSA-N 149.215 0.604 30 1 ACEF CC#CCO/N=C1\CN2CC[C@@H]1C2 27901606 YZYSRFCRVIIRAE-HNLKAFMCSA-N 178.235 0.718 30 1 ACEF CC#Cc1nc2c(O)nc(O)nc2[nH]1 587954031 ZDOVOMSPIOFCLI-UHFFFAOYSA-N 190.162 0.136 30 1 ACEF CCCCCn1ncnc1C(=O)NO 1857608267 CIFNSPZFPCLOPP-UHFFFAOYSA-N 198.226 0.587 30 1 ACEF CC#CC#CC#CC(=O)OC 14616832 CDCWFGFMJOMQLJ-UHFFFAOYSA-N 146.145 0.190 30 1 ACEF C#C[C@H](C)O/N=C1\CN2CC[C@H]1C2 58533185 GZNRGYBGFAUMLG-IYORNCFKSA-N 178.235 0.716 30 1 ACEF CC#CC#CC=C1OCC[C@@H]1O 2356558374 XVIIXANOWJAGMG-VIFPVBQESA-N 162.188 0.678 30 1 ACEF O=C1C(O)=C(O)C(=O)c2ncccc21 103269681 RQZRTHUGPKOECX-UHFFFAOYSA-N 191.142 0.788 30 1 ACEF O=C(O)C(=O)CC(=O)C1=CC=CC1 28102797 MWOMZIFZPCEEAU-UHFFFAOYSA-N 180.159 0.486 30 1 ACEF CO[C@]1(C)C(C)=C(C(C)=O)C(=O)N1C 27305660 PJURGHKKSIQELI-SNVBAGLBSA-N 197.234 0.727 30 1 ACEF N#CC[C@@H]1[C@@H]2C[C@@H]3[C@@H](C2=O)[C@H]13 195415715 VZYFIBQSLJGGRS-DWOUCZDBSA-N 147.177 0.981 30 1 ACEF O=C[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1 33821507 KEECRFMFXJKBLP-MAUMQABQSA-N 169.224 0.077 30 1 ACEF in-vitro N#C[C@H]1N[C@@H](CO)[C@@H]1c1ccccc1 95897658 UEFFFBIGLNFMIJ-OUAUKWLOSA-N 188.230 0.626 30 1 ACEF N#C[C@]12CC[C@H](O)[C@H](CC1)C2=O 1630021 KKHPRVORGDVQTA-ACLDMZEESA-N 165.192 0.630 30 1 ACEF CC#Cc1nc2cc(N)ncc2[nH]1 587953480 MAPXIIQMSWGQDA-UHFFFAOYSA-N 172.191 0.912 30 1 ACEF C=CCOC[n+]1ccn(C)c1/C=N/O 5764935 KKEPOKTYQBCZRG-UHFFFAOYSA-O 196.230 0.281 30 1 ACEF CCN(CC)Cc1no[n+]([O-])c1C#N 1772579477 VSHKGPNILPXMNH-UHFFFAOYSA-N 196.210 0.021 30 1 ACEF C#CCOCN1C=CN(C)C1=CN=O 1857539476 YDSFJKHMJKIHDA-UHFFFAOYSA-N 193.206 0.878 30 1 ACEF Cc1ccn(C)c1/C=N/NC(=N)NO 71333700 HBIYNXFRHGXYNY-BJMVGYQFSA-N 195.226 0.171 30 1 ACEF N#C[C@@H]1CN1C(=O)Nc1cccnc1 27559611 LPRMNMQOAKIGTM-UOGPZTOASA-N 188.190 0.821 30 1 ACEF C[S@@](=O)CC[C@@H](N)CS 28256692 NIAJBPNCQFEPJW-ANLVUFKYSA-N 167.299 0.012 30 1 ACEF C=C[C@H](C#N)OC 39275064 HOMWNHKBIKANBM-RXMQYKEDSA-N 97.117 0.711 30 1 ACEF C/C=C/C#CC#CC#CC#C[C@H]1CO1 225159644 VSYJLBVSOCDDKU-IBUXWKBASA-N 180.206 0.975 30 1 ACEF CC=CC=CC(=O)C[C@H](O)CCO 2356601044 HEBWYFWQEUKRPQ-SNVBAGLBSA-N 184.235 0.821 30 1 ACEF CO/N=C(\C#N)[C@H]1CN2CC[C@@H]1C2 27877097 COFRKLYXCWVCKM-FEORRWSDSA-N 179.223 0.464 30 1 ACEF O/N=C/c1nc(-c2ccncc2)no1 26261757 SJDAOFMYBGFPOF-BJMVGYQFSA-N 190.162 0.940 30 1 ACEF N#C[C@@H]1N[C@@H](CO)[C@@H]1c1ccccc1 95897656 UEFFFBIGLNFMIJ-GARJFASQSA-N 188.230 0.626 30 1 ACEF C[C@@]12O[C@H]1[C@@]1(O)CCCC1=CC2=O 169298655 VLNBLDKJEZWHGP-KXUCPTDWSA-N 180.203 0.568 30 1 ACEF C[C@@]1(O)CC[C@@]2(C#N)CC[C@H]1[C@H]2O 299816524 FJSISPNYZHFTCV-SGIHWFKDSA-N 181.235 0.812 30 1 ACEF C#CC[N+]1(C)[C@H]2CC[C@@H]1CC(O)C2 13572567 NWDCXUOLQCBMQO-ZYANWLCNSA-N 180.271 0.752 30 1 ACEF C=C1C(=O)C[C@@H]2CC[C@H](CO)[C@]12O 1772622365 VBVLWWRGOUVTNO-XKSSXDPKSA-N 182.219 0.265 30 1 ACEF CC(=O)C1=C(C)[C@@](C)(O)N(C)C1=O 27314753 UJEVBIZGRYZHHH-SECBINFHSA-N 183.207 0.072 30 1 ACEF C#CCn1ccnc1/C=N/O 103253214 PKYYLLPYZNMXIZ-RMKNXTFCSA-N 149.153 0.324 30 1 ACEF O=C1C=C[C@@H]2C[C@@]1(O)CCO2 238726727 IXJDTTXMFDUDIK-SVRRBLITSA-N 154.165 0.035 30 1 ACEF NCC1=CC(=O)c2ccccc2C1=O 80724568 LZCBWTIQIXZAKZ-UHFFFAOYSA-N 187.198 0.951 30 1 ACEF C[C@@H](CO)[C@H]1CC[C@@](C)([C@H]2CO2)O1 238752622 XZDUDSXRVQCEKT-JLIMGVALSA-N 186.251 0.951 30 1 ACEF N#C[C@H]1N[C@H](CO)[C@H]1c1ccccc1 95897659 UEFFFBIGLNFMIJ-MXWKQRLJSA-N 188.230 0.626 30 1 ACEF NC(=O)/C(Cc1ccccc1)=N/O 145527946 HZFNDNHMLAXNTL-DHZHZOJOSA-N 178.191 0.545 30 1 ACEF Cn1ccc2c1C(=O)NCC/C2=N\O 84740236 RVQBJBPPCFJMMT-YRNVUSSQSA-N 193.206 0.337 30 1 ACEF O=C1C=CC=C/C1=C\Nn1cnnc1 13118938 CFKGXIKTWITWDK-VMPITWQZSA-N 188.190 0.401 30 3 ACEF CC1=C[C@@H](O)[C@@H](O)CC(C)(C)C1=O 2356638379 BMSMPHILHSWJIO-SFYZADRCSA-N 184.235 0.654 30 1 ACEF Cn1oc2c(c1=O)C[S@@+](C)CC2 28761556 CRMJKTTYCFUCBM-GFCCVEGCSA-N 186.256 0.283 30 1 ACEF C=C(CO)[C@H](O)CCC(C)=CCO 2356664162 KSMRZTSAPKWVGY-SNVBAGLBSA-N 186.251 0.615 30 1 ACEF O/N=C(\NO)c1cccnc1 14684146 HZRGUPFOXILXOF-UHFFFAOYSA-N 153.141 0.196 30 1 ACEF N#CCC(=N)C(C#N)C#N 136307161 BXTGLYHYZGJJAZ-UHFFFAOYSA-N 132.126 0.583 30 1 ACEF N#CCc1nc(C#N)c(N)o1 1652621 AFJMLHQKCDXMRA-UHFFFAOYSA-N 148.125 0.195 30 1 ACEF C[S+](C)CCCC(=O)O 33975164 GCZZGDQCCXAMOC-UHFFFAOYSA-O 149.235 0.729 30 1 ACEF N#C[C@@]12CC[C@H](O)[C@@H](CC1)C2=O 5600516 KKHPRVORGDVQTA-FJXKBIBVSA-N 165.192 0.630 30 1 ACEF C#C/C=C/CO/N=C1\CN2CC[C@H]1C2 13780090 PNGMPCNVGUFXDA-KHENHGJTSA-N 190.246 0.884 30 1 ACEF O=C1C[C@H]2C[C@H](O1)[C@H]1O[C@H]1C2 1613592 XINNHNSIWGBMQF-VUBPFVNUSA-N 154.165 0.479 30 1 ACEF O=C(O)C#C[C@H](O)Cc1ccccc1 1772656474 CIVHPWXPQCPCHR-JTQLQIEISA-N 190.198 0.678 30 1 ACEF C=C1C(=O)O[C@H]2C(=O)O[C@H](CC)[C@@H]12 3649987 USWKEJMURBWWQX-FSDSQADBSA-N 182.175 0.420 30 1 ACEF C#C[C@H](C)O/N=C1\CN2CC[C@@H]1C2 27890529 GZNRGYBGFAUMLG-LLSMPOEESA-N 178.235 0.716 30 1 ACEF C=CCCCC[N+](C)(C)[BH2-]C#N 195329629 WERDYSXKLJMQMG-UHFFFAOYSA-N 166.077 0.984 30 1 ACEF O=C(NO)[C@H]1C[C@@H]2C=C[C@@H]1C2 100212924 IJKQNYVVENYLEA-QYNIQEEDSA-N 153.181 0.704 30 1 ACEF COC(=O)C=CC#CC#C[C@@H]1O[C@@H]1C 2356518414 PCDNXYJKUQSRGB-ZJUUUORDSA-N 190.198 0.510 30 1 ACEF N/C(=N\O)N/N=C/[C@@H]1C[C@@H]2C=C[C@@H]1C2 100759965 KFYIYNIBTQVYJF-HBPSJFHZSA-N 194.238 0.478 30 1 ACEF CO[C@@H]1COC(C)=C(O)C1=O 2356714031 ZGECCQQKESGSNL-RXMQYKEDSA-N 158.153 0.390 30 1 ACEF C[C@]12O[C@@H]1[C@]1(O)CCCC1=CC2=O 100558546 VLNBLDKJEZWHGP-AEJSXWLSSA-N 180.203 0.568 30 3 ACEF N#CCCn1ccc(=O)o1 6119073 DNSSEQBYSHSUGR-UHFFFAOYSA-N 138.126 0.355 30 1 ACEF endogenous,in-man CC(C)(O)C=CC1=CC(=O)C=CC1=O 2356616122 SSUJGWFVVSUAAO-UHFFFAOYSA-N 192.214 0.948 30 1 ACEF C=C(C)OC(=O)N1C[C@@H]2CCN[C@H]2C1 2356705035 RRCVNZPBRGZORM-IUCAKERBSA-N 196.250 0.950 30 1 ACEF C[C@@H]1C[C@@H]2O[C@@H]2/C=C/C(=O)CC(=O)O1 105573890 MXRJZFNJVFPSQN-WEEIZJNSSA-N 196.202 0.605 30 1 ACEF COC(=O)/C=C/C#C/C=C/C(=O)OC 238760799 QWXCQNBXZMDLSL-KQQUZDAGSA-N 194.186 0.448 30 1 ACEF O=C1C=CC([N+](=O)[O-])=C[C]1O 103561672 ROZGMLPPEPPBPZ-UHFFFAOYSA-N 154.101 0.190 30 1 ACEF in-vitro CCOC(=O)[C@]1(C)[C@H](C)CC=[N+]1[O-] 28655012 PEMZETWEICVBMR-APPZFPTMSA-N 185.223 0.929 30 1 ACEF CSCC[C@H](C(=O)O)[N+](C)(C)C 58638399 LIOVZIQCHLSVBO-SSDOTTSWSA-O 192.304 0.899 30 1 ACEF in-vitro C[C@@]1(O)CC[C@@]2(C#N)CC[C@@H]1[C@@H]2O 5812310 FJSISPNYZHFTCV-UTINFBMNSA-N 181.235 0.812 30 1 ACEF CO/N=C(\F)C1=CCCNC1 27643358 YEXUKDJHIJAECO-YFHOEESVSA-N 158.176 0.836 30 1 ACEF CCOC(=O)[C@@]1(C)[C@H](C)CC=[N+]1[O-] 28655009 PEMZETWEICVBMR-VXNVDRBHSA-N 185.223 0.929 30 1 ACEF C[C@H]1OC(=O)/C=C/C(=O)/C=C/[C@H]2O[C@@H]12 169293652 RAWBOGKVAAFNEW-UUDGIDAISA-N 194.186 0.381 30 1 ACEF C#CC#CC#CC=CCO 2356494948 YHYFPSUUJPWSGM-UHFFFAOYSA-N 130.146 0.175 30 1 ACEF CN1CCC=C(C2=NO[C@@H](C#N)C2)C1 299860629 GXATUVHDTBQTHZ-SECBINFHSA-N 191.234 0.917 30 1 ACEF Cc1c(/C=[N+](\[O-])C(C)(C)C)no[n+]1[O-] 40957362 JHTGPYPJXSOYSC-YHYXMXQVSA-N 199.210 0.344 30 1 ACEF CC#CCO/N=C/[C@H]1CN2CC[C@H]1C2 13776016 KDCKBPDCRCUXTG-WKRXVSLGSA-N 192.262 0.964 30 1 ACEF CC1=C[C@H](O)[C@@](C)(O)CC1=O 2356390299 XNSWLALPMYBULY-YUMQZZPRSA-N 156.181 0.017 30 1 ACEF C[n+]1ccn(CCCC#N)c1/C=N/O 28767698 FURNJQVUBPTZNP-UHFFFAOYSA-O 193.230 0.424 30 1 ACEF C#CC(OC)OC 27737989 OYSKRUJJSNSHLV-UHFFFAOYSA-N 100.117 0.239 30 1 ACEF CO/C=C/C#CC1(O)CCN(C)CC1 2274800 IZDLWDMGIRBDIA-ONNFQVAWSA-N 195.262 0.607 30 3 ACEF CN(C)/C=N\c1nncc2[nH]cnc12 6426070 TZEWFVURVAKWCP-WZUFQYTHSA-N 190.210 0.574 30 1 ACEF C[C@@]12O[C@@H]1[C@]1(O)CCCC1=CC2=O 36383240 VLNBLDKJEZWHGP-GUBZILKMSA-N 180.203 0.568 30 1 ACEF [O-][n+]1onc2ccc(/C=N/O)cc21 66252303 LZHFJJUPIXOFDD-XBXARRHUSA-N 179.135 0.269 30 1 ACEF C[C@@H]1OC(=O)C=CC(=O)C=C[C@@H]2O[C@@H]12 2356562335 RAWBOGKVAAFNEW-HKPALBBZSA-N 194.186 0.381 30 1 ACEF C[C@]12O[C@H]1[C@@]1(O)CCCC1=CC2=O 12472740 VLNBLDKJEZWHGP-OPRDCNLKSA-N 180.203 0.568 30 3 ACEF CC(C)C[C@H](O)C=NO 2356531136 PTNGBDGKORXXGZ-LURJTMIESA-N 131.175 0.853 30 1 ACEF CCOC(=O)[C@@]1(C)C[C@H](C)C=[N+]1[O-] 28958514 UNEXDAIMKPVMLS-IONNQARKSA-N 185.223 0.929 30 1 ACEF CCCC[C@]1(OC)NC(=O)[C@@H]2O[C@@H]21 1857636007 CQYWELBICGBYMQ-BKPPORCPSA-N 185.223 0.417 30 1 ACEF C=C(F)[C@@](N)(CCCCN)C(=O)O 1911583072 NZKNSJFVAULFSR-QMMMGPOBSA-N 190.218 0.381 30 1 ACEF CC=C[C@@]12O[C@H]1C(=O)C(OC)=CC2=O 2356634964 PSHGBKDLSXUEFM-UWVGGRQHSA-N 194.186 0.382 30 1 ACEF CC#Cc1nc2c(N)ccnc2[nH]1 587952867 BBHMSOBFHSBQSK-UHFFFAOYSA-N 172.191 0.912 30 1 ACEF CCON/C=C1/C=CC(=O)C(O)=C1 138432658 XTASFUSTRRLGJI-SREVYHEPSA-N 181.191 0.992 30 1 ACEF in-vivo C=C1[C@H]2[C@H](O)C[C@@H]([C@H]2O)C1(C)C 100042462 UTHFJTAIHAUTJK-UYXSQOIJSA-N 168.236 0.940 30 1 ACEF biogenic,in-vitro O=C1C=CC=C/C1=C1\C=CNN1 100607225 SUWASPSYOCZZQV-FPLPWBNLSA-N 160.176 0.557 30 3 ACEF N#CC[C@H]1[C@H]2[C@H]3C[C@H]1C(=O)[C@@H]23 254194007 VZYFIBQSLJGGRS-UIAUGNHASA-N 147.177 0.981 30 1 ACEF C=CCn1ncc2cnc(C)n2c1=O 29413740 LRAXVLHGCPALQO-UHFFFAOYSA-N 190.206 0.385 30 1 ACEF CC(C)(O)[C@@H]1CC[C@](C)(O)[C@H]2O[C@H]21 2356714643 DRAPOCVWVCKZRC-VEVYYDQMSA-N 186.251 0.686 30 1 ACEF CC1(C)C(C#N)=[N+]([O-])C(C)(C)N1O 1508357 ASTJTQSJRMMCCR-UHFFFAOYSA-N 183.211 0.681 30 1 ACEF Cn1c(/C=N/O)[n+](C)c2ccccc21 3619720 JIINTMCQTYJJQW-UHFFFAOYSA-O 190.226 0.811 30 1 ACEF CC(=O)C1=C(C)[C@](C)(O)N(C)C1=O 27314758 UJEVBIZGRYZHHH-VIFPVBQESA-N 183.207 0.072 30 1 ACEF C1C[C@@H](O[C@@H]2CC[C@H]3O[C@H]23)[C@@H]2O[C@H]12 100897549 ADAHGVUHKDNLEB-BHQVJMJVSA-N 182.219 0.863 30 1 ACEF in-vitro C=C(C)C[C@H]1CN2CCC[C@H]2C(=O)N1 2356805758 ZWPFXFHNZBQFCS-UWVGGRQHSA-N 194.278 0.915 30 1 ACEF C[N+](C)(C)CCOC(=O)CCC=O 38788902 RIRQNBQBGSVENV-UHFFFAOYSA-N 188.247 0.215 30 1 ACEF in-vitro O=C1C=CCC=C1O 100191307 JNTKYZJQSAMVKT-UHFFFAOYSA-N 110.112 0.957 30 1 ACEF in-vitro CC(=CCO)C(=O)C=CC(C)(C)O 2356420060 MZBLACMUNJCJEH-UHFFFAOYSA-N 184.235 0.821 30 1 ACEF N/C(=N\O)N1CC[C@H]2C=CC=C[C@H]2C1 28098639 CBDNYVJUPXWEHI-BDAKNGLRSA-N 193.250 0.754 30 1 ACEF NCCCC=NCCCN 2356350240 YAVLYBVKPXLZEQ-UHFFFAOYSA-N 143.234 0.145 30 1 ACEF CCc1nn(C)c2c1NOC(=O)N2 87722883 CZMAUBFLPVMTBI-UHFFFAOYSA-N 182.183 0.872 30 1 ACEF CC#CC#CC#CC#CC#C[C@H]1CO1 14772026 UDEZLCJSMKVAPY-ZDUSSCGKSA-N 178.190 0.422 30 1 ACEF CCCCCC(=O)OC[C@H](N)C=O 98208182 TWFYCPDKEVVTJF-MRVPVSSYSA-N 187.239 0.636 30 1 ACEF in-vitro C[C@]1(O)CC[C@@]2(C#N)CC[C@H]1[C@@H]2O 299816521 FJSISPNYZHFTCV-AATLWQCWSA-N 181.235 0.812 30 1 ACEF C=C(C)OC(=O)N1C[C@H]2NCC[C@@H]2C1 2356705036 RRCVNZPBRGZORM-RKDXNWHRSA-N 196.250 0.950 30 1 ACEF C[N+](N)(CC(=O)O)Cc1ccccc1 98209169 NDSXGEJMQJHFMW-UHFFFAOYSA-O 195.242 0.592 30 1 ACEF in-vitro O=C(/C=C(\O)C(=O)O)C1=CC=CC1 101483979 DAPQSVDHWYENLD-YVMONPNESA-N 180.159 0.968 30 1 ACEF O=C[C@H]1NC(=O)c2ccccc2N1 957723674 WMPZRXHNGSHILU-MRVPVSSYSA-N 176.175 0.367 30 1 ACEF N=C(NO)N/N=C/c1ccc(F)cc1 26837717 SOVMAHQBEWAFRY-VZUCSPMQSA-N 196.185 0.663 30 1 ACEF C=C1OC(=O)C2=C1OCCCC2=O 220261630 DTXCZTQREKZNKE-UHFFFAOYSA-N 180.159 0.691 30 1 ACEF CC#CC#CC#C/C=C1\C=C[C@H](O)CO1 238765238 OSNFDDFWUNUHNS-OXBCTQFSSA-N 198.221 0.848 30 1 ACEF Cc1nn(C)c2c1NOC(=O)N2 87722877 CFZIJXUMOWKKGP-UHFFFAOYSA-N 168.156 0.618 30 1 ACEF C[C@](O)(CC#N)C/C=N\O 238750103 YXVFDKLGAZGDGY-HOYUYTIUSA-N 142.158 0.501 30 1 ACEF N/C(=N\O)N1CC[C@@H]2C=CC=C[C@H]2C1 28098633 CBDNYVJUPXWEHI-IUCAKERBSA-N 193.250 0.754 30 1 ACEF C[C@H]1CC[C@@H](C(C=O)C=O)[C@@H]1C=O 100898333 JHNAOPCUAVPDKQ-UJNFCWOMSA-N 182.219 0.862 30 1 ACEF C[C@H]1OC(=O)CC[C@H](O)/C=C/[C@H]2O[C@@H]12 238755885 HKOAILQLQLJCFO-MMSORMPISA-N 198.218 0.396 30 1 ACEF CC(C)OC(=O)[C@@]1(C)C=CC=[N+]1[O-] 28569597 MQGHJTQGIIJXPL-SECBINFHSA-N 183.207 0.848 30 1 ACEF C/C(O)=C\C(C)=N\[C@@H]1CONC1=O 100976077 KUKNMRVVZJGDKI-UPIOUTCFSA-N 184.195 0.339 30 1 ACEF N#C[C@@]12CC[C@H](C1=O)[C@H](O)CC2 195515849 KKHPRVORGDVQTA-OOZYFLPDSA-N 165.192 0.630 30 1 ACEF C#C[C@H]1OCC2(CCN(C)CC2)O1 27977814 PUYVHMHNZOCCFN-VIFPVBQESA-N 181.235 0.457 30 1 ACEF [C-]#[N+]C#CCCN 201468496 ITMNVYLVSMTROP-UHFFFAOYSA-N 94.117 0.215 30 1 ACEF CC=C(Cl)C1=C[C@H](O)[C@@H](O)C1=O 2356489377 VLJLBZXEKHNAQP-POYBYMJQSA-N 188.610 0.360 30 1 ACEF CC(C)(O)[C@@H]1CC[C@](C)(O)[C@@H]2O[C@@H]12 2356714641 DRAPOCVWVCKZRC-JIOCBJNQSA-N 186.251 0.686 30 1 ACEF CCOC(=O)[C@H]1C[C@@H](O)C=CC1=O 205700879 YNHQJLCRNNWGGJ-BQBZGAKWSA-N 184.191 0.056 30 3 ACEF CN(C)C(/C=N/O)=N\C1CC1 73278011 UDWIQWIXBGUZOE-KCGQVOQMSA-N 155.201 0.569 30 1 ACEF C#[N+][C@]1(O)C=C(C=C)CC1=O 238768618 RXMSMQRHRWAONH-QMMMGPOBSA-N 150.157 0.723 30 1 ACEF O=P(O)(O)CCS 34077548 TXCBWQYWCDOLHF-UHFFFAOYSA-N 142.116 0.094 30 1 ACEF C[C@@H]1C[C@@H]2O[C@H]2C=CC(=O)CC(=O)O1 2356625448 MXRJZFNJVFPSQN-YEPSODPASA-N 196.202 0.605 30 1 ACEF CC(C)=NN[C@@H]1NC(=O)CS1 169338771 QNTQIICPKSUVSI-LURJTMIESA-N 173.241 0.118 30 1 ACEF COC1=C[C@@]2(O)CCCC2=CC1=O 12472665 ZHPNJLYDPONAJY-JTQLQIEISA-N 180.203 0.941 30 3 ACEF O=C(O)/C=C\C#CCC/C=C\CO 38789062 YKLIFQPPZZVFPR-SFECMWDFSA-N 180.203 0.959 30 1 ACEF N=C(NO)N/N=C/[C@H]1C[C@@H]2C=C[C@H]1C2 5618997 KFYIYNIBTQVYJF-CHQTUPFASA-N 194.238 0.688 30 1 ACEF CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)O 98207981 XJNPFECBRCIGIN-LYFYHCNISA-N 174.196 0.293 30 1 ACEF in-vitro CC[C@]1(O)C(=O)C=C(C(C)C)OC1=O 2356324715 UAYUMULUPIPOQU-JTQLQIEISA-N 198.218 0.793 30 1 ACEF CN(C)CC#C[C@H]1CCC(=O)N1C 27990025 GIXNSQJALPPKCL-VIFPVBQESA-N 180.251 0.172 30 1 ACEF C#CC#CC=C=C 2356610152 VHKNCABIZFFKCD-UHFFFAOYSA-N 88.109 0.964 30 1 ACEF CO/C(O)=C1\CN(C)CCC1=O 104089997 GUPLQLJZKQYWQW-SOFGYWHQSA-N 171.196 0.307 30 1 ACEF CC1(C)O[C@H]2C=CC(=O)[C@@H]1O2 26645908 KPHBCWLGXGWLRE-BQBZGAKWSA-N 154.165 0.645 30 1 ACEF CO/N=C/[C@H]1CN2CCC1CC2 13775995 RQFRQMMYBMWQBM-CMWXKVOJSA-N 168.240 0.960 30 1 ACEF C=C1[C@H]2[C@H](O)C[C@H]([C@H]2O)C1(C)C 95099135 UTHFJTAIHAUTJK-LURQLKTLSA-N 168.236 0.940 30 1 ACEF biogenic,in-vitro Cc1ccc(CCN/C(N)=N/O)cc1 96908101 SFLZYYZGNJAVDC-UHFFFAOYSA-N 193.250 0.831 30 1 ACEF O=C(O)/C(O)=C/C(=O)c1cccnc1 101510039 NKHAJKMGOPPFRR-YWEYNIOJSA-N 193.158 0.791 30 1 ACEF C=C[C@@H](C#N)OC 39275063 HOMWNHKBIKANBM-YFKPBYRVSA-N 97.117 0.711 30 1 ACEF CC(C)(C)NC(=O)N1C[C@@H]1C#N 27556458 ICVFUITVDQYTLU-OCAOPBLFSA-N 167.212 0.702 30 1 ACEF C[C@@H](C=O)c1cc(O)cc(=O)o1 238779508 XVKTWSZJQDOMMI-YFKPBYRVSA-N 168.148 0.648 30 1 ACEF CN1[CH]C=CC=C1C=NO 2356870026 PFPAPEHZEODHOY-UHFFFAOYSA-N 137.162 0.994 30 1 ACEF N/N=C/c1cc2ccccc2[nH]c1=O 95594759 ULLLWXHLBQIJKM-WUXMJOGZSA-N 187.202 0.821 30 1 ACEF CC#CC#CC#CC[C@@H]1C=CC(=O)O1 147207325 CWQUKZWDHUOONW-LLVKDONJSA-N 184.194 0.888 30 1 ACEF C=CC[N+](C)(C)NCCC(=O)O 169309017 HSTMWXBYAVPDQC-UHFFFAOYSA-O 173.236 0.228 30 1 ACEF CC=CC#CC#C[C@@H](O)CCO 2356488119 ZIRUVVYZSHKYCQ-SNVBAGLBSA-N 164.204 0.313 30 1 ACEF C1COC2(CC[C@H]3[C@@H]2C[C@@H]2O[C@@H]23)O1 169352490 LUWWLHOCTRMDGF-XSPKLOCKSA-N 182.219 0.927 30 1 ACEF O=P(O)(O)CS 14880787 MJZCELCYTRONIX-UHFFFAOYSA-N 128.089 0.051 30 1 ACEF in-vivo Cc1[nH]c(N)c(C#N)c1O 957942113 PGZPYEGPXCQICG-UHFFFAOYSA-N 137.142 0.483 30 1 ACEF COC(=O)/C=C/C(=O)C1CC1 1857557736 CTKSUVIPGSDITI-SNAWJCMRSA-N 154.165 0.695 30 1 ACEF O=C(O)C=CC1(O)C=CC(=O)C=C1 2356348994 ORHLCMSLZMWBER-UHFFFAOYSA-N 180.159 0.053 30 1 ACEF C=NC1=C[C@@]2(CC1)OC(=O)C[C@H]2O 238769796 GPTNPBVWXBRRPW-VXNVDRBHSA-N 181.191 0.411 30 1 ACEF C[C@@H](C=O)O[C@H](C)C(=O)O 263614640 PXTAAGVROLGXED-CRCLSJGQSA-N 146.142 0.064 30 1 ACEF in-vitro O=C(CCNc1ccccc1)NO 1857749919 JBWKUNVHMFZGMP-UHFFFAOYSA-N 180.207 0.994 30 1 ACEF CC1=C(N(C)C)C(=O)C=CC1=O 1857641878 JWRDSDAUBFXDGP-UHFFFAOYSA-N 165.192 0.530 30 1 ACEF O=C(O)CCC#CC#CC=CCO 2356484122 JIPUTTVWDAXSEZ-UHFFFAOYSA-N 178.187 0.407 30 1 ACEF O=C(O)[C@H](CCS)NC(F)F 27717578 NYYRICOQLICPPN-VKHMYHEASA-N 185.195 0.572 30 1 ACEF N#CCC[C@@H](CC(=O)C(=O)O)C(=O)O 95594050 CTVVTFJPHJRONK-YFKPBYRVSA-N 199.162 0.035 30 1 ACEF C[C@@]12O[C@H]1[C@]1(O)CCCC1=CC2=O 100558540 VLNBLDKJEZWHGP-UTLUCORTSA-N 180.203 0.568 30 1 ACEF CCCCNC(=O)N1C[C@@H]1C#N 27557716 JHEWULWKJGXABE-RGENBBCFSA-N 167.212 0.704 30 1 ACEF C=C(C)N[C@@H]1CCCCNC1=O 2356803052 WRABZUCKFZQQSB-MRVPVSSYSA-N 168.240 0.778 30 1 ACEF CO/N=C(\C)[C@H]1CN2CC[C@H]1C2 13776009 UVHFUQYTPWWZFB-UUFMJPOISA-N 168.240 0.960 30 1 ACEF OCC=CC#CC#CC=CCO 2356597825 VUBHWNWEHZFTFD-UHFFFAOYSA-N 162.188 0.090 30 1 ACEF C#CCO/N=C1\CN2CC[C@@H]1C2 26573457 NBYBORGTFLJPJT-KGSKPCQNSA-N 164.208 0.328 30 1 ACEF O[C@H]1C#CCSCC#C/C=C\1 5955903 GKHKXMZLELCPJA-JHYPKJRRSA-N 164.229 0.657 30 1 ACEF C[C@@]1(O)CC[C@]2(C#N)CC[C@@H]1[C@@H]2O 102970735 FJSISPNYZHFTCV-RGOKHQFPSA-N 181.235 0.812 30 1 ACEF COC(=O)C=CC#CC#C[C@H]1O[C@@H]1C 2356518411 PCDNXYJKUQSRGB-NXEZZACHSA-N 190.198 0.510 30 1 ACEF CC[C@@H](C)[C@@H](C(=O)O)[N+](=O)[O-] 59065116 BXIMBPORWAQOFO-UHNVWZDZSA-N 161.157 0.762 30 1 ACEF in-vitro CC#CCCOC(=O)[C@H]1CN=CNC1 13761735 OMTUVPCAYUDHIN-UHFFFAOYSA-N 194.234 0.191 30 1 ACEF COC(=O)C1=CCC[S@+](C)C1 28761991 RPAWRCUXEGWRMJ-LLVKDONJSA-N 173.257 0.738 30 1 ACEF in-vivo CO/N=C/C12CCN(CC1)C2 13776017 CERBHYAQNVLXCN-RMKNXTFCSA-N 154.213 0.714 30 1 ACEF C[C@]1(O)CC[C@@]2(C#N)CC[C@@H]1[C@@H]2O 5812309 FJSISPNYZHFTCV-XFWSIPNHSA-N 181.235 0.812 30 1 ACEF CNC1=CC(=O)c2sncc2C1=O 205286880 FIAXOEDOQLZQMW-UHFFFAOYSA-N 194.215 0.625 30 1 ACEF CN1CCN(C2=CC(=O)CCC2)CC1 13470079 CBSFAYZGIURPOK-UHFFFAOYSA-N 194.278 0.871 30 1 ACEF C[S@](=O)CC[C@H](N)CS 28256708 NIAJBPNCQFEPJW-SSDLBLMSSA-N 167.299 0.012 30 1 ACEF CC(C)=CCC1=CC(=O)[C@@H]2O[C@H]2[C@H]1O 2356510844 OHYNBGCNIXZIRF-DCAQKATOSA-N 194.230 0.980 30 1 ACEF CO/N=C/[C@H]1CN2CC[C@H]1C2 3934655 IQCCZGULZZAZRT-JMJMLWOWSA-N 154.213 0.570 30 1 ACEF CC1(C)O[C@@H]2C=CC(=O)[C@H]1O2 26645904 KPHBCWLGXGWLRE-RNFRBKRXSA-N 154.165 0.645 30 1 ACEF O=C1/C(=N\O)[C@@H]2CC[C@@H]1C2 102985986 RFLQLLFBADZRJD-BZUYRTBOSA-N 139.154 0.816 30 1 ACEF C=CCO[C@@H]1C=CC(=O)[C@@H](CO)O1 1772632985 XSLSETUJIXBMAV-BDAKNGLRSA-N 184.191 0.032 30 1 ACEF N#C[C-]1C(=O)c2cccnc2C1=O 169319919 DJYDXVZWIRGZCI-UHFFFAOYSA-N 171.135 0.559 30 1 ACEF C[C@H](C=O)C[C@H]1C=CC(=O)CO1 27311385 SPZCVZCBURGUIP-IONNQARKSA-N 168.192 0.736 30 1 ACEF COCCC/N=C(/C=N/O)N(C)C 73257763 SAFFPFLKERHZOI-ABGYPUNPSA-N 187.243 0.443 30 1 ACEF N/C(=N\O)N/N=C/[C@@H]1C[C@H]2C=C[C@H]1C2 194871743 KFYIYNIBTQVYJF-XHHZWMHASA-N 194.238 0.478 30 1 ACEF Cn1cc(C=O)cc1CCC(=O)NO 42966755 ZYSKNBDBUVLOJJ-UHFFFAOYSA-N 196.206 0.276 30 1 ACEF O=C[C@]12[C@H]3C(=O)C[C@H]1CC[C@H]32 195516598 GEIHNNGRDSIJKQ-GCXDCGAKSA-N 150.177 0.801 30 1 ACEF O=C(NO)[C@@H]1C[C@@H]2C=C[C@H]1C2 13152677 IJKQNYVVENYLEA-DSYKOEDSSA-N 153.181 0.704 30 1 ACEF O=C(O)/C=C/C#CCC/C=C/CO 38789057 YKLIFQPPZZVFPR-KQQUZDAGSA-N 180.203 0.959 30 1 ACEF in-vitro COC1=C(C)C(=O)C(C)=C(OC)C1=O 238761738 KWYCWCMBROGBDP-UHFFFAOYSA-N 196.202 0.979 30 1 ACEF CC=C[C@]12O[C@@H]1C(=O)C(OC)=CC2=O 2356634963 PSHGBKDLSXUEFM-NXEZZACHSA-N 194.186 0.382 30 1 ACEF CC=CC#CC#C[C@H](O)CCO 2356488118 ZIRUVVYZSHKYCQ-JTQLQIEISA-N 164.204 0.313 30 1 ACEF C#CNC(=O)C1(CC=C)CCNCC1 36384213 IPNIZWBFOKFBGT-UHFFFAOYSA-N 192.262 0.639 30 3 ACEF CC[C@@H]1O[C@@H]1[C@H]1O[C@@H]1CC(=O)O 2356707034 GADGVRHCEGCBAJ-JJJMYNALSA-N 172.180 0.406 30 1 ACEF O=C1C=CC(=O)C(C2=CNNS2)=C1 96300938 RYWYRHXQIPIVBP-UHFFFAOYSA-N 194.215 0.218 30 3 ACEF N[C@H](CS)CCSO 27100615 ZEGOZLVJQGHAJN-BYPYZUCNSA-N 153.272 0.840 30 1 ACEF C[S+](C)CCC=O 13547147 OISJAAYQHIBAQP-UHFFFAOYSA-N 119.209 0.453 30 1 ACEF in-vitro COCC(=O)C1=CCCNC1 2356329098 SLVMHTFGGNEAPV-UHFFFAOYSA-N 155.197 0.122 30 1 ACEF O[C@@H]1c2ccccc2[C@H]2O[C@@H]2[C@@H]1O 100074408 XDSJRQRRQDAPNL-ZYUZMQFOSA-N 178.187 0.534 30 1 ACEF in-vitro N[C@@H](C[C@@H](S)CS)C(=O)O 98208584 JVFQVJUNUZLFFO-DMTCNVIQSA-N 181.282 0.017 30 1 ACEF in-vitro CC(C)C[C@H](N)/C=N/O 653818555 GDGHFFDSJQXNBX-VWOAIRDFSA-N 130.191 0.820 30 1 ACEF CC[C@@]1(O)C(=O)C=C(C(C)C)OC1=O 2356324717 UAYUMULUPIPOQU-SNVBAGLBSA-N 198.218 0.793 30 1 ACEF C[C@@H]1CC(=O)N1CC#CC[N+](C)(C)C 27655048 OGHFGFTWUUKTCR-SNVBAGLBSA-N 195.286 0.317 30 1 ACEF O=C1C=CCC(O)=C1 100191396 SXTJXXFPCZPPRB-UHFFFAOYSA-N 110.112 0.957 30 1 ACEF in-vitro C=C1OC(=O)C(=C2CCCO2)C1=O 2356674563 NBPJTZQIOVMOFS-UHFFFAOYSA-N 180.159 0.691 30 1 ACEF CCN=CC(C(C)=O)C(C)=O 2356308439 STUHIRZNQGPEMW-UHFFFAOYSA-N 155.197 0.871 30 1 ACEF CC=CC1=C(C)C(=O)[C@H](O)O1 2356421443 KOSNSRSUZPLHAV-MRVPVSSYSA-N 154.165 0.754 30 1 ACEF C[C@@H]1C(=O)C=C2[C@@H]1CN(C)C[C@@]2(C)O 2356740426 HSCGGKMCCLYDMN-VAOFZXAKSA-N 195.262 0.444 30 1 ACEF CC(C)=CCC1=CC(=O)[C@@H]2O[C@@H]2[C@@H]1O 2356510846 OHYNBGCNIXZIRF-OUAUKWLOSA-N 194.230 0.980 30 1 ACEF C=CCN/C(C)=C1/C(=O)O[C@@H](C)C1=O 103822484 CBKHTBPWAVPXIA-DGUDBNDOSA-N 195.218 0.550 30 3 ACEF Cc1nc(N(N)CCC#N)oc1C 29415499 VJVDSBXGIJRLCR-UHFFFAOYSA-N 180.211 0.885 30 1 ACEF COC(=O)C=CC#CC#CC#N 2356534035 GGFQWVHFZCYUGM-UHFFFAOYSA-N 159.144 0.246 30 1 ACEF C#CC#CC#CCCC(=O)OC 14614394 JWQIBELGPFSMMC-UHFFFAOYSA-N 160.172 0.580 30 1 ACEF C[C@H]1CCC[C@@]2(O1)O[C@@H](O)C=CC2=O 139093719 VQPCEYJOGDXUFW-FXBDTBDDSA-N 198.218 0.746 30 1 ACEF C#CC[N+](C)(C)CCCC(=O)O 169308701 SAJWDUCEEDTDAI-UHFFFAOYSA-O 170.232 0.561 30 1 ACEF CC1=C(N2CCOCC2)CCC1=O 15973883 BAXOEMNYFOYRMK-UHFFFAOYSA-N 181.235 0.956 30 3 ACEF CN1CCC2(CC1)C/C(=N/O)CO2 13600 LNOQZHINRSHPLF-NTMALXAHSA-N 184.239 0.701 30 1 ACEF C[C@@H](O)C=CC#C[C@@H]1CCC(=O)O1 2356708670 YBINBZCRYSTRIP-RKDXNWHRSA-N 180.203 0.632 30 1 ACEF C#C[C@](C)(CO)N1CCCC1 45335876 KTEKHEFBOMRCLI-SECBINFHSA-N 153.225 0.466 30 1 ACEF C[S+](C)CC(=O)NC1CCCC1 299822074 OIXDKLNSWOEXBS-UHFFFAOYSA-O 188.316 0.923 30 1 ACEF C=C1OC(=O)/C(=C2\CCCO2)C1=O 137513988 NBPJTZQIOVMOFS-VOTSOKGWSA-N 180.159 0.691 30 1 ACEF CO/N=C/c1cc(O)c(O)c(O)c1 261116195 IUUTWPXCNSLFHB-RUDMXATFSA-N 183.163 0.784 30 1 ACEF O=C(O)C=CC#CC#CCCC(=O)O 2356646609 IWMGFJIYEIPPPD-UHFFFAOYSA-N 192.170 0.499 30 1 ACEF CO/N=C(\C#N)C12CCN(CC1)C2 13776020 LRXMLERJAJTUBK-DHZHZOJOSA-N 179.223 0.608 30 1 ACEF N#C[C@]12CC[C@H](C1=O)[C@H](O)CC2 17214317 KKHPRVORGDVQTA-LKEWCRSYSA-N 165.192 0.630 30 1 ACEF C[C@H]1OC(=O)C=CC(=O)C=CC[C@H]1O 2356385603 RKYZCZCZRFHTAV-VXNVDRBHSA-N 196.202 0.364 30 1 ACEF C[C@@]12O[C@@H]1[C@@]1(O)CCCC1=CC2=O 12472736 VLNBLDKJEZWHGP-LPEHRKFASA-N 180.203 0.568 30 1 ACEF O=C(O)C=CC1=CC(=O)CC1 2356540634 FIXFJSCIIIVDHU-UHFFFAOYSA-N 152.149 0.917 30 1 ACEF C#CCNNCc1ccccc1 26647798 UBHJGMUGSKDVDO-UHFFFAOYSA-N 160.220 0.914 30 1 ACEF COc1ccc(/C=N\N)cc1 33850860 YGPAJUBACUQPDB-POHAHGRESA-N 150.181 0.988 30 1 ACEF C=C1NOC(=O)c2ccc(N)cc21 958575139 WEEARUAVZPMUIS-UHFFFAOYSA-N 176.175 0.915 30 1 ACEF CCCCC(=O)[C@H]1O[C@H]1C(=O)N(C)C 1857744594 KWCVDBRAGAFROZ-RKDXNWHRSA-N 199.250 0.601 30 1 ACEF C[C@@H](C=O)CC#CCN(C)C 27892750 JXJNMRGNHMLRNS-SECBINFHSA-N 153.225 0.777 30 1 ACEF CC[C@@H](O)C#CCCO 143700409 MBKLCTJYEBBIHP-SSDOTTSWSA-N 128.171 0.143 30 1 ACEF CCc1c(C)[nH]n(CCC#N)c1=O 6574014 LLZXLSBOGYYWGT-UHFFFAOYSA-N 179.223 0.961 30 3 ACEF CC#CC#CC=CCCO 2356533388 CMBQDVKLKGKFFL-UHFFFAOYSA-N 134.178 0.952 30 1 ACEF C=C(C)C#C[C@@H]1C[C@H](O)[C@@H]2O[C@H]2[C@H]1O 2356700426 MIPSRQMZFWABRR-NMUGVGKYSA-N 194.230 0.075 30 1 ACEF C/C(=N\[C@H](C)C(=O)O)C(=O)O 33760955 RMNKXPFQVJYGNG-AMBGBCQPSA-N 159.141 0.005 30 1 ACEF in-vitro C[C@H]1OC(=O)/C=C\C(=O)/C=C/[C@H]2O[C@@H]12 40421849 RAWBOGKVAAFNEW-OBWSQBJISA-N 194.186 0.381 30 1 ACEF OCC=CC#CC#CCCCO 2356516467 YVJTWYSELDKYAJ-UHFFFAOYSA-N 164.204 0.314 30 1 ACEF CC[C@@H](C)[C@@H]1NC(=O)C(=C(C)O)C1=O 2356598827 CGMTUJFWROPELF-XRGYYRRGSA-N 197.234 0.932 30 1 ACEF C[C@@H]1CC(=O)C(C(C)(C)O)=C[C@H]1O 13334155 GTUFHYHOPUHIKF-HTRCEHHLSA-N 184.235 0.654 30 1 ACEF biogenic,in-vitro CC#CC#CC#CC#C/C=C/[C@@H]1CO1 14771409 YSBRTMBNHRGHRP-OCHBPSSRSA-N 180.206 0.975 30 1 ACEF C[C@H](C=O)CC#CCN(C)C 27892745 JXJNMRGNHMLRNS-VIFPVBQESA-N 153.225 0.777 30 1 ACEF C[C@]12O[C@H]1[C@]1(O)CCCC1=CC2=O 36383239 VLNBLDKJEZWHGP-BBBLOLIVSA-N 180.203 0.568 30 3 ACEF CC[C@H](O)C#CCCO 143700221 MBKLCTJYEBBIHP-ZETCQYMHSA-N 128.171 0.143 30 1 ACEF C[n+]1cccc(/C=N/O)c1 17139180 SPYJUIMDKHYNQY-VMPITWQZSA-O 137.162 0.319 30 1 ACEF COCCCN1C=CC(=O)C(=O)[C@H]1C 957689043 VZPISRAIRSTQIC-MRVPVSSYSA-N 197.234 0.379 30 1 ACEF N#C[C@@]12CC[C@@H](O)[C@@H](CC1)C2=O 5600517 KKHPRVORGDVQTA-BHNWBGBOSA-N 165.192 0.630 30 1 ACEF C[C@H](O)C1=C(Cl)C(=O)C[C@H]1O 2356325294 WYSSYCHKVAYMNP-IUYQGCFVSA-N 176.599 0.194 30 1 ACEF C[C@H](O)C(=O)C=Cc1cocn1 2356681626 AIHMOYLVRIJCNB-LURJTMIESA-N 167.164 0.638 30 1 ACEF COC1=C/C(=N\O)C=CC1=O 101201093 XTXLIXJSHSTKNN-YVMONPNESA-N 153.137 0.486 30 1 ACEF O=C(NO)[C@H]1C[C@H]2C=C[C@@H]1C2 4001729 IJKQNYVVENYLEA-XVMARJQXSA-N 153.181 0.704 30 1 ACEF N=C(NO)N/N=C/c1ccccc1F 34055734 QOVHHJPYJVDSFZ-VZUCSPMQSA-N 196.185 0.663 30 1 ACEF C=C[C@@](C)(O)[C@@H](O)[C@@H](O)C=C(C)C 85645406 UBKAPFPNNLGJBH-LPEHRKFASA-N 186.251 0.611 30 1 ACEF CCCC(=O)OC[C@@H]1C=CC(=O)CO1 1857752046 CLWDAZUBOCDEIV-VIFPVBQESA-N 198.218 0.854 30 1 ACEF O=C1COC(O)=C1Br 11612449 COOFLZGRGJYHTB-UHFFFAOYSA-N 178.969 0.708 30 1 ACEF N/C(=N\O)N/N=C/[C@@H]1C[C@@H]2C=C[C@H]1C2 58528819 KFYIYNIBTQVYJF-ZABBEXPASA-N 194.238 0.478 30 1 ACEF CO/N=C1\CN2CC[C@H]1C2 13780081 JFFWZDZAUYUZOI-KRHCVIHDSA-N 140.186 0.324 30 1 ACEF C[C@@H]1C=C[C@@H](O)[C@H]2C(=O)C=CC(=O)[C@H]21 238764620 XIRZYFGNLIPLFJ-IALJFVCMSA-N 192.214 0.494 30 1 ACEF C=CC#CC#CC#CC#CC=CCO 2356480903 VWCBEKGFBBBSSO-UHFFFAOYSA-N 180.206 0.735 30 1 ACEF CC#Cc1nc2c(N)ncnc2[nH]1 587953293 HLINJTYZJPFKRM-UHFFFAOYSA-N 173.179 0.307 30 1 ACEF CCCC1=C(C)C(=O)[C@@H](O)O1 2356344158 AJSISDPAZJSHTD-QMMMGPOBSA-N 156.181 0.978 30 1 ACEF CCOC(=O)C1=CN(C)CCC1=O 61942785 NDNUJZPIJGCGCJ-UHFFFAOYSA-N 183.207 0.338 30 3 ACEF C=CCN1C[C@H]2CN=N[C@@]2(C#N)C1 31870682 QFEBIOGXODKQAX-BDAKNGLRSA-N 176.223 0.832 30 1 ACEF N#Cc1c(O)c2n(c1N)CSC2 957875765 ZOHBLIRBGGUWTH-UHFFFAOYSA-N 181.220 0.852 30 1 ACEF CC1(C)CC(=O)C[C@@H](C=O)[C@H]1CO 169720467 YODIYBBGUUPQAB-IONNQARKSA-N 184.235 0.799 30 1 ACEF C[C@]1(O)CC[C@@]2(C#N)CC[C@H]1[C@H]2O 299816523 FJSISPNYZHFTCV-QCLAVDOMSA-N 181.235 0.812 30 1 ACEF O=C(O)[C@@H](CC1CC1)[C@@H]1CO1 1857643849 ZGAOWOVMRLSSHQ-BQBZGAKWSA-N 156.181 0.886 30 1 ACEF NC(=S)NN=C1C=CCCC1 254044281 DCSDZQBAHAJINH-UHFFFAOYSA-N 169.253 0.916 30 3 ACEF CC(C)(C)NC(=O)N1C[C@H]1C#N 27556460 ICVFUITVDQYTLU-TZRNXQDGSA-N 167.212 0.702 30 1 ACEF CC=CC#CC#CC(N)=O 2356421430 KEFOHTQURAOQPL-UHFFFAOYSA-N 133.150 0.055 30 1 ACEF CC(C)=CCC1=CC(=O)[C@@H]2O[C@H]2[C@@H]1O 2356510847 OHYNBGCNIXZIRF-VWYCJHECSA-N 194.230 0.980 30 1 ACEF S=C(S)N/N=C/c1cnccn1 169321418 ZVMISFPSRDZYQC-RUDMXATFSA-N 198.276 0.615 30 1 ACEF O=C(CNOCc1ccccc1)NO 28647462 PMVJGZGFFBJYLQ-UHFFFAOYSA-N 196.206 0.213 30 1 ACEF in-vivo CCCOC(=O)[C@@]1(C)C=CC=[N+]1[O-] 28570033 MBGUEYZJLORBNG-SECBINFHSA-N 183.207 0.849 30 1 ACEF CC(C)(O)C=CC1=CC(=O)CC[C@H]1O 2356756670 CFHWJKSHYAZNGO-SNVBAGLBSA-N 196.246 0.964 30 1 ACEF COC(=O)CN1CCS/C1=N/C#N 102957481 JBRAMXSGFYAPQD-VQHVLOKHSA-N 199.235 0.045 30 1 ACEF CC(=O)C1=CC=C(C)O[C@H]1O 2356842880 MZLNLPWSGIWGOB-MRVPVSSYSA-N 154.165 0.754 30 1 ACEF C=CC[n+]1ccc(/C=N/O)cc1 40845218 OVEYDNBQJOBORW-UHFFFAOYSA-O 163.200 0.968 30 1 ACEF CC(C)=NN[C@H]1NC(=O)CS1 169338772 QNTQIICPKSUVSI-ZCFIWIBFSA-N 173.241 0.118 30 1 ACEF N/C(=N/N=C/c1cccc(F)c1)NO 6511659 WAFILGDUKMRLJZ-VZUCSPMQSA-N 196.185 0.453 30 1 ACEF CC[C@@H](S)P(=O)(O)O 53229560 PMCCSSODVYHTNA-GSVOUGTGSA-N 156.143 0.830 30 1 ACEF in-vivo CC#CC#CC#CC#CC=C[C@H]1CO1 2356616498 YSBRTMBNHRGHRP-ZDUSSCGKSA-N 180.206 0.975 30 1 ACEF C=C(OC)[C@@]1(O)OC(=O)C=C1C 2356328155 PTCKHEQLOSBMGI-QMMMGPOBSA-N 170.164 0.338 30 1 ACEF C[C@H]1OC=C2C(=O)OCC[C@H]2[C@H]1C=O 86041467 XPXHSUOIQNJEQI-CSMHCCOUSA-N 196.202 0.667 30 1 ACEF biogenic,in-vitro C=CCn1cc(/C=N/O)[n+](C)c1 29254171 YJJHIVWMXSDPAQ-WEVVVXLNSA-O 166.204 0.307 30 1 ACEF CC(C)OC(=O)[C@]1(C)C=CC=[N+]1[O-] 28569598 MQGHJTQGIIJXPL-VIFPVBQESA-N 183.207 0.848 30 1 ACEF CC(=O)C(C(C)=O)=C1CCC[C@H](O)O1 1639162 FWMZGALUJKEPST-SECBINFHSA-N 198.218 0.937 30 1 ACEF N#CC#CC#CC=CC(=O)O 2356646485 DMGKNZBGIHCAMP-UHFFFAOYSA-N 145.117 0.158 30 1 ACEF C[C@@]1(O)CC[C@@]2(C#N)CC[C@H]1[C@@H]2O 299816522 FJSISPNYZHFTCV-AXTSPUMRSA-N 181.235 0.812 30 1 ACEF N/C(=N\O)N/N=C/[C@@H]1C[C@H]2C=C[C@@H]1C2 38807946 KFYIYNIBTQVYJF-OZXIYGKJSA-N 194.238 0.478 30 1 ACEF C#C[C@@H](C)O/N=C1\CN2CC[C@H]1C2 253663285 GZNRGYBGFAUMLG-KKKOKTMOSA-N 178.235 0.716 30 1 ACEF COC(=O)C=CC1(O)C=CC(=O)C=C1 2356587325 HVMSPHGUKBLNCL-UHFFFAOYSA-N 194.186 0.142 30 1 ACEF C[C@@H]1C(=O)C=C2[C@H]1CN(C)C[C@]2(C)O 2356740424 HSCGGKMCCLYDMN-LAEOZQHASA-N 195.262 0.444 30 1 ACEF CC[C@@H]1CNC(=O)C(=C(C)O)C1=O 2356395602 UDRDPXWHYDODIC-ZCFIWIBFSA-N 183.207 0.544 30 1 ACEF CC=CC1=CC(=O)C[C@@H]1O 2356721380 CMDMLKOYBMVUPY-QMMMGPOBSA-N 138.166 0.823 30 1 ACEF O[C@H]1c2ccccc2[C@H]2O[C@@H]2[C@@H]1O 100074405 XDSJRQRRQDAPNL-SGIHWFKDSA-N 178.187 0.534 30 1 ACEF in-vitro O=C(O)C#C[C@@H](O)Cc1ccccc1 1772656475 CIVHPWXPQCPCHR-SNVBAGLBSA-N 190.198 0.678 30 1 ACEF C=NC1=C[C@@]2(CC1)OC(=O)C[C@@H]2O 2356645135 GPTNPBVWXBRRPW-IONNQARKSA-N 181.191 0.411 30 1 ACEF COC(=O)[C@@]1(C)C(=O)CC[C@@H]1C=O 5812297 XIOJLPUXXPQRTM-HZGVNTEJSA-N 184.191 0.344 30 1 ACEF COC1=C[C@]2(O)CCCC2=CC1=O 12472670 ZHPNJLYDPONAJY-SNVBAGLBSA-N 180.203 0.941 30 3 ACEF C=C1CN(C)c2ncc(C#N)c(=N)n21 1857583002 RMFNLAOKWKYDQO-UHFFFAOYSA-N 187.206 0.155 30 1 ACEF C#CC(C)(C)O[C@@H]1CN(C)CCO1 2356614336 QGVYEXQQPNOQQH-SECBINFHSA-N 183.251 0.703 30 1 ACEF C1C[C@H]2O[C@@H]2[C@@H]1O[C@@H]1CC[C@H]2O[C@H]12 100897546 ADAHGVUHKDNLEB-ZXEGLVKPSA-N 182.219 0.863 30 1 ACEF in-vitro C=C[C@H]1COC(=O)C[C@]1(C)N 2356800117 PRPCIKOXPKFFLL-XPUUQOCRSA-N 155.197 0.453 30 1 ACEF O=C[C@]12[C@H]3CC[C@@H]1[C@@H]2C(=O)C3 195516600 GEIHNNGRDSIJKQ-LWIVVEGESA-N 150.177 0.801 30 1 ACEF C[C@H](O)C1=C(Cl)C(=O)C[C@@H]1O 2356325290 WYSSYCHKVAYMNP-IMJSIDKUSA-N 176.599 0.194 30 1 ACEF CC[C@@H]1O[C@@H]1[C@@H]1O[C@H]1CC(=O)O 2356707033 GADGVRHCEGCBAJ-BKMCOVHNSA-N 172.180 0.406 30 1 ACEF C/C=C\C#CC#CC#CC#C[C@H]1CO1 14771419 VSYJLBVSOCDDKU-ZRMMWKCHSA-N 180.206 0.975 30 1 ACEF O=C1CS[C@@H](NN=C2CCCC2)N1 169338773 NPWZUZVBZLGMBV-MRVPVSSYSA-N 199.279 0.653 30 1 ACEF C[C@@](O)(CC#N)CC=NO 2356688398 YXVFDKLGAZGDGY-ZCFIWIBFSA-N 142.158 0.501 30 1 ACEF C=C(F)[C@](N)(CCCCN)C(=O)O 1911578567 NZKNSJFVAULFSR-MRVPVSSYSA-N 190.218 0.381 30 1 ACEF CSCC[C@@H](C(=O)O)[N+](C)(C)C 58638577 LIOVZIQCHLSVBO-ZETCQYMHSA-O 192.304 0.899 30 1 ACEF in-vitro O/N=C\c1cc(O)c(O)c(/C=N/O)c1 6524377 RVXQVCZJDDAKEE-INWPEIIHSA-N 196.162 0.714 30 1 ACEF CC[C@@H](O)C#CC#CC=CC(=O)OC 2356421454 KQTZHPPDJBRICX-SNVBAGLBSA-N 192.214 0.493 30 1 ACEF N/C(=N\O)N1CC[C@H]2C=CC=C[C@@H]2C1 28098627 CBDNYVJUPXWEHI-RKDXNWHRSA-N 193.250 0.754 30 1 ACEF CC#CC(=O)C1=CCN(C)CC1 27647851 BFJRTWBKFXYCIK-UHFFFAOYSA-N 163.220 0.841 30 1 ACEF C[C@]1(O)CC(N2CCCC2)=C(O)C1=O 116832283 LUDYBTNWCIXIMM-JTQLQIEISA-N 197.234 0.576 30 1 ACEF in-vitro CCOC(=O)[C@]1(C)C=CC=[N+]1[O-] 28569602 BFSMEKREESDLJL-QMMMGPOBSA-N 169.180 0.459 30 1 ACEF Cn1cc[n+](CC(=O)c2ccco2)c1 26386171 RZZNFDVEKUDZNP-UHFFFAOYSA-N 191.210 0.789 30 1 ACEF C=C1C(=O)OC[C@H]1C 29567755 ZFHFDZCWLKLJPP-SCSAIBSYSA-N 112.128 0.736 30 1 ACEF CN(C#N)c1ncn(C)c1C#N 2356796111 MVKMILRTEGNNPQ-UHFFFAOYSA-N 161.168 0.209 30 1 ACEF CCOC(=O)[C@@]1(C)C=CC=[N+]1[O-] 28569601 BFSMEKREESDLJL-MRVPVSSYSA-N 169.180 0.459 30 1 ACEF C#CCOCN1C=CN(C)/C1=C\N=O 219804325 YDSFJKHMJKIHDA-VQHVLOKHSA-N 193.206 0.878 30 1 ACEF C=C1C(=O)O[C@@H]2CC[C@H](CO)[C@]12OC 1772656325 SRAQWUDWZBJZFR-NQMVMOMDSA-N 198.218 0.256 30 1 ACEF O=C(NO)[C@@H]1C[C@H]2C=C[C@@H]1C2 4001730 IJKQNYVVENYLEA-RRKCRQDMSA-N 153.181 0.704 30 1 ACEF CC(=O)/C([N+]#N)=C(\O)N1CCOC1=O 5601659 WHKYTJCDHGJQQL-UHFFFAOYSA-O 198.158 0.608 30 1 ACEF C#C[C@@](C)(CO)N1CCCC1 45335873 KTEKHEFBOMRCLI-VIFPVBQESA-N 153.225 0.466 30 1 ACEF CC=C(Cl)C1=C[C@H](O)[C@H](O)C1=O 2356489379 VLJLBZXEKHNAQP-XPUUQOCRSA-N 188.610 0.360 30 1 ACEF NC(=S)/N=C1/CC[C@H]2CO[C@@H]1O2 1857743664 MYAHACNTBOKMOX-SIRJTLBZSA-N 186.236 0.206 30 1 ACEF CCCCNC(=O)N1C[C@H]1C#N 27557718 JHEWULWKJGXABE-DKSCNQEISA-N 167.212 0.704 30 1 ACEF CN(C)CC#C[C@@H]1CCC(=O)N1C 27990019 GIXNSQJALPPKCL-SECBINFHSA-N 180.251 0.172 30 1 ACEF N#Cc1ccc([C@@H](N)N=O)nc1 957756849 UUPYKEMSMTXDEC-ZETCQYMHSA-N 162.152 0.677 30 1 ACEF CC1(C)CC(=O)C=C(C(=O)O)[C@@]1(C)O 1911575101 KFTXLWZNWCBPSO-SNVBAGLBSA-N 198.218 0.747 30 1 ACEF C[C@]12O[C@@H]1[C@@]1(O)CCCC1=CC2=O 169298653 VLNBLDKJEZWHGP-IVZWLZJFSA-N 180.203 0.568 30 3 ACEF C=C1C[C@@H]1C(=O)C(=O)O 100203316 IZYQYTLECIJWMX-BYPYZUCNSA-N 126.111 0.216 30 1 ACEF in-vitro CC=C1C(=O)C=C2NCC[C@H]3O[C@@]213 2356605458 HMBHMEJEJFRMFV-NXEZZACHSA-N 177.203 0.530 30 1 ACEF O=C1C=Cn2ccnc2C1 958003413 IEWKJZKBPOYZBT-UHFFFAOYSA-N 134.138 0.479 30 1 ACEF C[C@@H](O)C(=O)C=Cc1cccc(=O)o1 2356596237 IBNFFIKIHHCABM-SSDOTTSWSA-N 194.186 0.603 30 1 ACEF CNc1cc(N(C)C)nc(C#N)n1 40897877 CIEFSQMMQDXTCM-UHFFFAOYSA-N 177.211 0.456 30 1 ACEF C=C[C@H]1CN1 34514391 SQRSDAJKJORZLJ-BYPYZUCNSA-N 69.107 0.144 30 1 ACEF in-vitro C=C1OCC2=C[C@@]1(C)N2 2356793662 HKFUPTDGYUNGDZ-SSDOTTSWSA-N 123.155 0.776 30 1 ACEF COC1=CC(=O)c2onc(C)c2C1=O 96922545 YSRXWAITFPBGHI-UHFFFAOYSA-N 193.158 0.892 30 1 ACEF C[C@H](C=O)C[C@@H]1C=CC(=O)CO1 27311394 SPZCVZCBURGUIP-CBAPKCEASA-N 168.192 0.736 30 1 ACEF C[C@@H](O)C1=C(Cl)C(=O)C[C@H]1O 2356325296 WYSSYCHKVAYMNP-QWWZWVQMSA-N 176.599 0.194 30 1 ACEF C=C(C)C[C@H]1CN2CCC[C@@H]2C(=O)N1 2356805759 ZWPFXFHNZBQFCS-VHSXEESVSA-N 194.278 0.915 30 1 ACEF N#CC[C@@H]1[C@@H]2C[C@H]3[C@@H](C2=O)[C@H]13 105519086 VZYFIBQSLJGGRS-OZRXBMAMSA-N 147.177 0.981 30 1 ACEF CC[C@@H](C)[C@H]1NC(=O)C(=C(C)O)C1=O 2356598825 CGMTUJFWROPELF-SVGQVSJJSA-N 197.234 0.932 30 1 ACEF CC(=O)OCc1nc(C#N)c(N)o1 1647670 MQIYOWQPOLBZJX-UHFFFAOYSA-N 181.151 0.192 30 1 ACEF CN1[C@H]2C[C@@H](C#N)[C@@H]1C=CC2=O 15767691 QDBIHSMOIHGMLN-FXQIFTODSA-N 162.192 0.338 30 1 ACEF O=C1NCC/C(=N\O)c2cc[nH]c21 84742408 DJDZZCQLICINQP-IZZDOVSWSA-N 179.179 0.327 30 1 ACEF C[C@@H]1CCC(=O)/C=C\[C@@H](O)CC(=O)O1 13384987 OYHHNJLVXIIQGO-LEZDYHIDSA-N 198.218 0.588 30 1 ACEF N#C[C@@H]1N[C@H](CO)[C@H]1c1ccccc1 95897655 UEFFFBIGLNFMIJ-AXFHLTTASA-N 188.230 0.626 30 1 ACEF CC(C)(O)C=CC1=CC(=O)CC[C@@H]1O 2356756669 CFHWJKSHYAZNGO-JTQLQIEISA-N 196.246 0.964 30 1 ACEF O=C1C[C@@H]2[C@@H](C=CC23CC3)N1O 5496938 VJRHPGBNZIBWPQ-RNFRBKRXSA-N 165.192 0.943 30 1 ACEF CCCCCCC(=O)[C@H]1O[C@H]1C(N)=O 1857630624 DQWIHGCBNTYNSG-RKDXNWHRSA-N 199.250 0.779 30 1 ACEF Cc1nnc(NN=C(C#N)C#N)s1 103217700 QHDATDWWKBAGSF-UHFFFAOYSA-N 192.207 0.662 30 1 ACEF C1C[C@H]2O[C@H]2[C@H]1O[C@@H]1CC[C@H]2O[C@H]12 100897547 ADAHGVUHKDNLEB-AFNXEJLXSA-N 182.219 0.863 30 1 ACEF in-vitro COC(=O)C1=C(C)OC(C)(C)C1=O 1857580098 HKWLOKKVNSJGSA-UHFFFAOYSA-N 184.191 0.811 30 1 ACEF C[C@@H](O)C1=C(Cl)C(=O)C[C@@H]1O 2356325288 WYSSYCHKVAYMNP-DMTCNVIQSA-N 176.599 0.194 30 1 ACEF N#CC(=N)C#N 38190850 YKUHPXMDZYYZBQ-UHFFFAOYSA-N 79.062 0.053 30 1 ACEF in-vitro N#C[C@H]1Nc2ccccc2[C@@H](O)[C@@H]1O 5594025 OBJPMGDLUHXDBS-OPRDCNLKSA-N 190.202 0.399 30 1 ACEF CCN1C(=O)C(C(C)=O)=C(C)[C@]1(C)O 27314726 RHISLSDNICSLAF-JTQLQIEISA-N 197.234 0.463 30 1 ACEF NC1=CC(=O)c2ccccc2[C@@]12CO2 653692161 YMKCAJVNVNPVLX-NSHDSACASA-N 187.198 0.951 30 1 ACEF COC(=O)N(C)[C@H](C)C#CCN(C)C 13823333 IUFKECYRCCVLGO-SECBINFHSA-N 198.266 0.638 30 1 ACEF CC1=C[C@@H](O)[C@H](O)CC(C)(C)C1=O 238759821 BMSMPHILHSWJIO-HTQZYQBOSA-N 184.235 0.654 30 1 ACEF CC#CC#C/C=C\C(=O)OC 14616851 AFKZVCPNRIVQCL-FPLPWBNLSA-N 148.161 0.742 30 1 ACEF Oc1ncc(C#CC2CC2)c(O)n1 1911584019 CINIARSUWRNCQV-UHFFFAOYSA-N 176.175 0.649 30 1 ACEF O/N=C\c1cnsn1 28225289 RQUWGXXOEYMUCZ-RJRFIUFISA-N 129.144 0.346 30 1 ACEF CO/N=C(/C#N)C1=C[C@@H]2CCN(C1)C2 28219739 URIJTFPSNIGFDA-UGFBRPNYSA-N 191.234 0.774 30 1 ACEF C#CCN(C)Cc1nnn(CC)c1C 1857741858 QIVHTCQATRJWMU-UHFFFAOYSA-N 192.266 0.671 30 1 ACEF C=NC1=C[C@]2(CC1)OC(=O)C[C@H]2O 2356645133 GPTNPBVWXBRRPW-APPZFPTMSA-N 181.191 0.411 30 1 ACEF C=C[C@H]1O[C@H]1[C@H]1O[C@H]1C#CC#CC#CC 14771971 AUFPYJCSAKLTQO-XQHKEYJVSA-N 198.221 0.737 30 1 ACEF C=C1O[C@H](C)C(=O)C1=O 96095466 QNXPRMJHYUHYKW-SCSAIBSYSA-N 126.111 0.057 30 1 ACEF in-vitro C=CCn1ncc2c(C)ncn2c1=O 29462424 YZGRCHXWYQULKX-UHFFFAOYSA-N 190.206 0.385 30 1 ACEF C[C@](O)(CC#N)CC=NO 2356688397 YXVFDKLGAZGDGY-LURJTMIESA-N 142.158 0.501 30 1 ACEF CCOC(=O)[C@@]1(C)C[C@@H](C)C=[N+]1[O-] 28958758 UNEXDAIMKPVMLS-VXNVDRBHSA-N 185.223 0.929 30 1 ACEF CCC(=O)C(C)=CN 2356316874 WXYJAPNVTUNRQN-UHFFFAOYSA-N 113.160 0.828 30 1 ACEF CC=CC=CC(=O)C[C@H](O)CO 2356634337 CVXBLEJVLAGHLG-VIFPVBQESA-N 170.208 0.431 30 1 ACEF CC1=C[C@@H](O)[C@@](C)(O)CC1=O 2356390298 XNSWLALPMYBULY-SFYZADRCSA-N 156.181 0.017 30 1 ACEF C[C@@H]1C(=O)C=C2[C@H]1CN(C)C[C@@]2(C)O 238733788 HSCGGKMCCLYDMN-DKCNOQQISA-N 195.262 0.444 30 1 ACEF C=CC=C(CO)C1=C(CO)CCC1=O 2356383934 FLIOPQJLDGGJFK-UHFFFAOYSA-N 194.230 0.743 30 1 ACEF C#CCOC[n+]1ccn(C)c1CN=O 169713026 XXMWAABSVPFBII-UHFFFAOYSA-N 194.214 0.186 30 1 ACEF C#CC#CC#CC=CC(=O)O 2356585136 DZBDPYYHMFWNKZ-UHFFFAOYSA-N 144.129 0.267 30 1 ACEF ONC(=S)N/N=C/c1ccccc1 28703034 OOJBELIMLCULMB-RMKNXTFCSA-N 195.247 0.874 30 1 ACEF C[C@H](O)C=CC#C[C@@H]1CCC(=O)O1 2356708668 YBINBZCRYSTRIP-DTWKUNHWSA-N 180.203 0.632 30 1 ACEF CC#Cc1nc2cncnc2[nH]1 587953632 OALUAWRHNLSIRL-UHFFFAOYSA-N 158.164 0.724 30 1 ACEF O=C(O)CCCn1ccnc1/C=N/O 1772628317 AUGDACIQYIEKLR-UXBLZVDNSA-N 197.194 0.556 30 1 ACEF C[C@H](CS)C(=O)Nc1ncc[nH]1 103236611 VFLXTDJZKXBNOV-RXMQYKEDSA-N 185.252 0.914 30 1 ACEF CC(=O)C(=[N+]=[N-])C(=O)OC(C)(C)C#N 5940904 OVPMVOVVCQTDEO-UHFFFAOYSA-N 195.178 0.092 30 1 ACEF CO/N=C(\F)[C@H]1CN2CC[C@H]1C2 27429572 AALJMGNIZSNKLE-GAJZWAKASA-N 172.203 0.868 30 1 ACEF C[C@H](O)SCS 59067026 DENGDVFMBXPISV-GSVOUGTGSA-N 124.230 0.945 30 1 ACEF in-vitro CC1=CC(=O)CC(=O)N1[C@@H](C)C(=O)O 957689755 WDCOYTBYBPAKLH-LURJTMIESA-N 197.190 0.165 30 1 ACEF C=C(C)C#C[C@]1(O)C[C@H](O)CC[C@H]1O 2356874319 YUVVZJWWPOAMSK-MXWKQRLJSA-N 196.246 0.203 30 1 ACEF CC(=O)C(C(C)=O)=C1CCC[C@@H](O)O1 5601835 FWMZGALUJKEPST-VIFPVBQESA-N 198.218 0.937 30 1 ACEF CC(O)(CC=NO)CC=NO 2356449074 ZNXQEPVZHGNHAW-UHFFFAOYSA-N 160.173 0.438 30 1 ACEF Cc1occc(=O)c1CC=O 3978807 OJRUCLKIAXLMBK-UHFFFAOYSA-N 152.149 0.690 30 1 ACEF C=C1[C@H]2[C@@H](O)C[C@H]([C@H]2O)C1(C)C 95099133 UTHFJTAIHAUTJK-RYPBNFRJSA-N 168.236 0.940 30 1 ACEF biogenic,in-vitro C[C@H]1OCCC2=C1C=NC(=O)[C@H]2C=O 100733906 MBYZKNWOAOHALV-MUWHJKNJSA-N 193.202 0.518 30 1 ACEF O=C1CCc2ccccc2C(=O)N1O 3626186 IRJZIZKBNPSVEX-UHFFFAOYSA-N 191.186 0.991 30 1 ACEF C=CCC[N+](C)(C)[BH2-]C#N 195161843 DYOMWVPYYUMMMT-UHFFFAOYSA-N 138.023 0.204 30 1 ACEF C=C1CO[C@]2(OC)CC(=O)OC[C@H]12 2356404125 DEJHQJQRBACQQV-VXNVDRBHSA-N 184.191 0.479 30 1 ACEF CCC(C=NCC(N)=O)CC 2356426226 ZVMJSOHQAHPCFC-UHFFFAOYSA-N 156.229 0.979 30 1 ACEF N#Cc1c(O)nc2cnccc2c1O 1857604175 NPAMRWDIMURYSE-UHFFFAOYSA-N 187.158 0.913 30 1 ACEF CC#CC#C/C=C/C(=O)OC 217712685 AFKZVCPNRIVQCL-BQYQJAHWSA-N 148.161 0.742 30 1 ACEF CC1=C[C@H](O)[C@@H](O)CC(C)(C)C1=O 2356638380 BMSMPHILHSWJIO-YUMQZZPRSA-N 184.235 0.654 30 1 ACEF CC(=O)C1=C(O)OC(C)(C)OC1=O 136676626 BAVWBPZLRWOINY-UHFFFAOYSA-N 186.163 0.655 30 1 ACEF N#CCCC(=O)/C=N\N1CCOC1=O 111469031 GYCZNUWWKOYJHU-POHAHGRESA-N 195.178 0.297 30 1 ACEF CN1CCC=C(C2=NO[C@H](C#N)C2)C1 299860630 GXATUVHDTBQTHZ-VIFPVBQESA-N 191.234 0.917 30 1 ACEF CC(C)=CCC1=CC(=O)[C@@H]2O[C@@H]2[C@H]1O 2356510845 OHYNBGCNIXZIRF-GARJFASQSA-N 194.230 0.980 30 1 ACEF C=CCN1C=CC(=O)CC1 13662098 ABJCXSXUDSVZMU-UHFFFAOYSA-N 137.182 0.961 30 3 ACEF CC(C)OC[n+]1ccn(C)c1/C=N/O 29223031 XONOKWHTYHOQMP-UHFFFAOYSA-O 198.246 0.503 30 1 ACEF CC(C)C[C@H](CC(=O)NO)C(=O)O 98208177 MSTVIJUMKPFGJQ-ZCFIWIBFSA-N 189.211 0.629 30 1 ACEF in-vitro CCCC1=C(C)C(=O)[C@H](O)O1 2356344157 AJSISDPAZJSHTD-MRVPVSSYSA-N 156.181 0.978 30 1 ACEF CC#Cc1nc2ncc[nH]c-2n1 587953309 HQNVNKANRWWEAN-UHFFFAOYSA-N 158.164 0.676 30 1 ACEF O=C(O)CC[n+]1ccc(/C=N/O)cc1 45254286 BYQTZXRYTLNKKG-UHFFFAOYSA-O 195.198 0.257 30 1 ACEF C=C(OC)[C@]1(O)OC(=O)C=C1C 2356328154 PTCKHEQLOSBMGI-MRVPVSSYSA-N 170.164 0.338 30 1 ACEF CC(C)C[C@H](N)COS(C)(=O)=O 201868669 QTYPKIOQRUAGCR-ZETCQYMHSA-N 195.284 0.336 30 1 ACEF CC=CC=CC(=O)C[C@@H](O)CCO 2356601043 HEBWYFWQEUKRPQ-JTQLQIEISA-N 184.235 0.821 30 1 ACEF C=C[C@H]1COC(=O)C[C@@]1(C)N 2356800115 PRPCIKOXPKFFLL-POYBYMJQSA-N 155.197 0.453 30 1 ACEF COC(=O)C=CC#CC#C[C@@H]1O[C@H]1C 2356518412 PCDNXYJKUQSRGB-UWVGGRQHSA-N 190.198 0.510 30 1 ACEF CCOC(=O)[C@]1(C)[C@@H](C)CC=[N+]1[O-] 28655007 PEMZETWEICVBMR-CBAPKCEASA-N 185.223 0.929 30 1 ACEF N#CCC[C@H](CC(=O)C(=O)O)C(=O)O 95594051 CTVVTFJPHJRONK-RXMQYKEDSA-N 199.162 0.035 30 1 ACEF CN1CC=CC=C1C=NO 2356831805 JRWSSAMKYDVNSM-UHFFFAOYSA-N 138.170 0.832 30 1 ACEF C#CCO/C=C/C(=O)OC 34596237 DQNPVZKQMRLEII-GQCTYLIASA-N 140.138 0.323 30 1 ACEF CN1CC=CC=C1/C=N/O 5966214 JRWSSAMKYDVNSM-SOFGYWHQSA-N 138.170 0.832 30 1 ACEF Cc1ccc(C[C@H](N)C(=O)NO)cc1 37858752 ZCCGNLKNMSEDCY-VIFPVBQESA-N 194.234 0.370 30 1 ACEF O=C(NO)[C@@H]1C[C@@H]2C=C[C@@H]1C2 100212927 IJKQNYVVENYLEA-FSDSQADBSA-N 153.181 0.704 30 1 ACEF C[C@@]1(O)CC(N2CCCC2)=C(O)C1=O 116832281 LUDYBTNWCIXIMM-SNVBAGLBSA-N 197.234 0.576 30 1 ACEF in-vitro C=CCN/C(C)=C1/C(=O)O[C@H](C)C1=O 103822482 CBKHTBPWAVPXIA-UQBZRGDZSA-N 195.218 0.550 30 3 ACEF C[C@@H]1C=C(C(=O)O)C[C@H]2O[C@H]12 2356491704 OGZMDPACRQJBBZ-QPPQHZFASA-N 154.165 0.805 30 1 ACEF O=C1CCCN1CC#CCN1CCC1 5133382 ZOQXZSBVIOSOGM-UHFFFAOYSA-N 192.262 0.318 30 1 ACEF CO/N=C(\CF)C1=CCCNC1 52608112 IVVKXLGUJDDCSH-DHZHZOJOSA-N 172.203 0.878 30 1 ACEF N#CCSc1ncnc2[nH]ncc12 28895097 VOEBJLIEYRZBEZ-UHFFFAOYSA-N 191.219 0.969 30 1 ACEF CCCCC#C[C@@H](O)[C@H](C)N 40836145 UFRITODBZBCRRC-DTWKUNHWSA-N 155.241 0.888 30 1 ACEF C=C(CC(=N)C(=O)O)C(=O)O 100199290 VIHIETDIYXPJBV-UHFFFAOYSA-N 157.125 0.122 30 1 ACEF in-vitro CC=C(Cl)C1=C[C@@H](O)[C@@H](O)C1=O 2356489376 VLJLBZXEKHNAQP-HTRCEHHLSA-N 188.610 0.360 30 1 ACEF CC(=N\N)/C(C)=N/N=C(C)/C(C)=N/N 73351230 HHYHTXIRMGYIGZ-JRXATRHQSA-N 196.258 0.492 30 1 ACEF CO/N=C1\CN2CC[C@@H]1C2 26568768 JFFWZDZAUYUZOI-UCTBAKFRSA-N 140.186 0.324 30 1 ACEF C=C(COCC)[C@H](O)CC(=O)OC 147043431 OCKREEHZHNPZSO-MRVPVSSYSA-N 188.223 0.503 30 1 ACEF COC(=O)C1=CCC[S@@+](C)C1 28761989 RPAWRCUXEGWRMJ-NSHDSACASA-N 173.257 0.738 30 1 ACEF in-vivo C=C(CC(C)=O)NCC(=O)O 957674573 KFBXIFVYTPUCHM-UHFFFAOYSA-N 157.169 0.153 30 1 ACEF CC1=CC(=O)CC(=O)N1C1CC1 957725154 JJWKEPAXEUHWOM-UHFFFAOYSA-N 165.192 0.854 30 1 ACEF C=C1C(=O)[C@@]2(C)O[C@@]2(C)[C@H]1C(=O)O 14591510 HBECYYFDLZZMPL-HFHMMWAZSA-N 182.175 0.374 30 1 ACEF C=C1C(=O)O[C@@H]2CC[C@H](CO)[C@H]12 1772627531 VYDUCBCVEJWENL-PRJMDXOYSA-N 168.192 0.487 30 1 ACEF CN(C)C=CC(O)=C1C(=O)CCC1=O 2356863171 VEEYYAZCWRXFEM-UHFFFAOYSA-N 195.218 0.806 30 1 ACEF CCN1C(=O)C(C(C)=O)=C(C)[C@@]1(C)O 27314725 RHISLSDNICSLAF-SNVBAGLBSA-N 197.234 0.463 30 1 ACEF C[S+](C)CC#CCN1CCCC1=O 29410160 CWURVHGXDQZKII-UHFFFAOYSA-N 198.311 0.490 30 1 ACEF C=C[C@@H]1CN1 34514390 SQRSDAJKJORZLJ-SCSAIBSYSA-N 69.107 0.144 30 1 ACEF in-vitro C=C1C(=O)O[C@@H]2[C@H]1C(=O)O[C@@H]2CC 39038801 BHRJNZZWSGMQLJ-VQVTYTSYSA-N 182.175 0.420 30 1 ACEF C[C@H](O)C(=O)C=Cc1cccc(=O)o1 2356596238 IBNFFIKIHHCABM-ZETCQYMHSA-N 194.186 0.603 30 1 ACEF C=C1c2c(nc[nH]c2=O)OC1(C)C 103252078 XLRAEFLRSLUQND-UHFFFAOYSA-N 178.191 0.954 30 1 ACEF NC1=CC(=O)c2ccccc2[C@]12CO2 653692160 YMKCAJVNVNPVLX-LLVKDONJSA-N 187.198 0.951 30 1 ACEF O=C(O)/C(=N/O)C(F)(F)F 1772649793 ABQHLJFPKHMBRJ-XFSBKJJWSA-N 157.047 0.464 30 1 ACEF C[C@@H]1C[C@H]2O[C@@H]2C=CC(=O)CC(=O)O1 2356625446 MXRJZFNJVFPSQN-FTLITQJKSA-N 196.202 0.605 30 1 ACEF O=C1C[C@H]2C[C@@H]3O[C@@H]3[C@@H](C2)O1 1613595 XINNHNSIWGBMQF-MNCSTQPFSA-N 154.165 0.479 30 1 ACEF COc1ccccc1NCC(=O)NO 1857635115 ZZSHGYWRVNJOSV-UHFFFAOYSA-N 196.206 0.613 30 1 ACEF CC#CCO/N=C1\CN2CC[C@H]1C2 27901610 YZYSRFCRVIIRAE-YHTNPHCKSA-N 178.235 0.718 30 1 ACEF CC(C)(/C=N\O)S(C)(=O)=O 111331946 RHHFCOADWJXKCX-XQRVVYSFSA-N 165.214 0.270 30 1 ACEF NCCC[P+](=O)O 38809851 MQIWYGZSHIXQIU-UHFFFAOYSA-O 122.084 0.070 30 1 ACEF in-vivo CC#Cc1nc2c[nH]c(=N)[nH]c-2n1 587954056 ZZCUBDUSYVUXJN-UHFFFAOYSA-N 173.179 0.088 30 1 ACEF COC(=O)C=CC#CC#C[C@H]1O[C@H]1C 2356518413 PCDNXYJKUQSRGB-VHSXEESVSA-N 190.198 0.510 30 1 ACEF N[C@@H](CC1=CC(=O)C(O)=CC1)C(=O)O 58632927 WVLZCYURJPAARZ-LURJTMIESA-N 197.190 0.130 30 1 ACEF in-vitro CCCCOCN/C(N)=N/C#N 5810818 QIPGGMIAJHJKGE-UHFFFAOYSA-N 170.216 0.146 30 1 ACEF NC(=S)N/N=C/Cc1cccnc1 168682426 MBXUUEOPBQVIGU-VZUCSPMQSA-N 194.263 0.443 30 1 ACEF C=NC1=C[C@]2(CC1)OC(=O)C[C@@H]2O 2356645134 GPTNPBVWXBRRPW-CBAPKCEASA-N 181.191 0.411 30 1 ACEF C/C=N/C#N 142634135 WLUKHWRYOREQIK-GORDUTHDSA-N 68.079 0.558 30 1 ACEF CCCCNC(=O)C[S+](C)C 299822004 MOXRKVHIQCRTDC-UHFFFAOYSA-O 176.305 0.781 30 1 ACEF N#C[C@@H]1C(=O)C=Cn2ccnc21 958003420 NNAUIPZXOSUXSX-ZCFIWIBFSA-N 159.148 0.544 30 1 ACEF C=CB(OC)OC 197464617 MHTUGAFHHNZMNV-UHFFFAOYSA-N 99.926 0.493 30 1 ACEF in-vitro C[C@H]1OC(=O)C=CC(=O)C=CC[C@@H]1O 2356385600 RKYZCZCZRFHTAV-APPZFPTMSA-N 196.202 0.364 30 1 ACEF CCOC(=O)[C@@]1(C)[C@@H](C)CC=[N+]1[O-] 28655005 PEMZETWEICVBMR-IONNQARKSA-N 185.223 0.929 30 1 ACEF C=C(CCC=C(C)CO)[C@@H](O)CO 2356425733 KQEQOQFRAQMUKP-JTQLQIEISA-N 186.251 0.615 30 1 ACEF O=C1OC[C@@H]2C[C@@H]3O[C@@H]3C[C@H]12 103216744 QPZFHDWVZQLJJT-ZTYPAOSTSA-N 154.165 0.337 30 1 ACEF C[C@H](O[C@H](C)C=O)C(=O)O 263614642 PXTAAGVROLGXED-UHNVWZDZSA-N 146.142 0.064 30 1 ACEF in-vitro C=CC[n+]1cccc(/C=N/O)c1 40828453 XMZREPQOKJAWPQ-JXMROGBWSA-O 163.200 0.968 30 1 ACEF COC1=CC(=O)[C@]2(C)CO[C@@H](O)[C@@H]12 2356847964 PBCAFSVBCMHJCT-HLTSFMKQSA-N 184.191 0.071 30 1 ACEF C=C1[C@@H]2O[C@@H](OC)[C@H]3[C@@H]1C[C@H](O)[C@@H]3O2 1857631276 JTRSZZHCYCKJMH-ODCFRURGSA-N 198.218 0.267 30 1 ACEF C=C1CN(C2=NCCO2)C1 1639495 RKVBMQAVJSPNFZ-UHFFFAOYSA-N 138.170 0.244 30 1 ACEF COc1ccc(C#N)c[n+]1C 96938849 VAQYMWWXBDSUOC-UHFFFAOYSA-N 149.173 0.391 30 1 ACEF NC(=S)N/N=C/Cc1ccccn1 261177043 VCZWBCLQZVMPMR-IZZDOVSWSA-N 194.263 0.443 30 1 ACEF CC=CC1=CC(=O)C[C@H]1O 2356721379 CMDMLKOYBMVUPY-MRVPVSSYSA-N 138.166 0.823 30 1 ACEF CC1=CC(=O)C(=C(C)N)C(=O)O1 2356718240 ONMOQSQBAAMLAG-UHFFFAOYSA-N 167.164 0.249 30 1 ACEF C[S+](C)CCCN 5085342 XTPSFJKQTTVFCK-UHFFFAOYSA-N 120.241 0.213 30 1 ACEF in-vitro CC1=CC(=O)CC(=O)N1CCC(=O)O 957689747 OROWLJCSRUSCQC-UHFFFAOYSA-N 197.190 0.166 30 1 ACEF Cc1noc(/C=N\O)n1 103000870 ONYIKZRNXOSDCH-DJWKRKHSSA-N 127.103 0.186 30 1 ACEF C#C[C@@H]1/C(=C\C(=O)OC)CCC[C@@H]1O 5808654 FOCDGBOYQRCIEA-LKMPMBSTSA-N 194.230 0.880 30 1 ACEF C=C(C)C#C[C@]1(O)C[C@H](O)CC[C@@H]1O 2356874320 YUVVZJWWPOAMSK-VWYCJHECSA-N 196.246 0.203 30 1 ACEF CCOC(=O)[C@@H]1C[C@@H](O)C=CC1=O 205700864 YNHQJLCRNNWGGJ-NKWVEPMBSA-N 184.191 0.056 30 3 ACEF CC#CC#CC#C[N+](C)(C)C 38792034 AKYJILYZPCHMQA-UHFFFAOYSA-N 146.213 0.680 30 1 ACEF in-vitro CC(C)C1=CC(=O)[C@H](O)C(=O)C=C1 957841247 HQCYMTTXXYQPHS-SNVBAGLBSA-N 180.203 0.638 30 1 ACEF C=C(C)[C@H](O)CCC(=CCO)CO 2356644719 RDOGOMPUCIUOGB-SNVBAGLBSA-N 186.251 0.615 30 1 ACEF C#CCCCOC(=O)[C@H]1CN=CNC1 28244447 VBSUWQFQKGWEBT-UHFFFAOYSA-N 194.234 0.191 30 1 ACEF COC(=O)CCC1(O)C=CC(=O)C=C1 1862796 TUGCOAKZCYEXGP-UHFFFAOYSA-N 196.202 0.366 30 1 ACEF C=CCN1C[C@@H]2CN=N[C@@]2(C#N)C1 31870681 QFEBIOGXODKQAX-IUCAKERBSA-N 176.223 0.832 30 1 ACEF C/C(O)=C\C(C)=N\[C@H]1CONC1=O 100976080 KUKNMRVVZJGDKI-RBJICZTJSA-N 184.195 0.339 30 1 ACEF C[C@@H](C=O)O[C@@H](C)C(=O)O 263614643 PXTAAGVROLGXED-WHFBIAKZSA-N 146.142 0.064 30 1 ACEF in-vitro C[C@@H](CS)C(=O)Nc1ncc[nH]1 103236609 VFLXTDJZKXBNOV-YFKPBYRVSA-N 185.252 0.914 30 1 ACEF S[C@H]1BC1 299848522 JUUMZLXGJYNIFZ-UWTATZPHSA-N 71.941 0.111 30 1 ACEF CC=CN[C@@H](CS)C(=O)O 2356332853 KSDAHRVZCLPQRO-YFKPBYRVSA-N 161.226 0.493 30 1 ACEF C=CCCNC(=N)NCCCCN 1857595005 AKRJZJHGIJJBLM-UHFFFAOYSA-N 184.287 0.415 30 1 ACEF Nc1nnnn1N=C1CCCCC1 541598 CQELWFLNAHTJQY-UHFFFAOYSA-N 180.215 0.424 30 3 ACEF C[C@@H](C=O)C[C@@H]1C=CC(=O)CO1 27311400 SPZCVZCBURGUIP-APPZFPTMSA-N 168.192 0.736 30 1 ACEF CC1=C(C)C(=O)C(N2CC2)=CC1=O 53174613 PELZVSBUZPAKEJ-UHFFFAOYSA-N 177.203 0.674 30 1 ACEF C[C@H](CC=O)SC[C@H](N)C(=O)O 1772609502 PNBDFHCQOCDYDT-RITPCOANSA-N 191.252 0.109 30 1 ACEF CC1(C)O[C@@H]2C=CC(=O)[C@@H]1O2 102189404 KPHBCWLGXGWLRE-RQJHMYQMSA-N 154.165 0.645 30 1 ACEF N/C(=N\O)N/N=C/[C@H]1C[C@H]2C=C[C@@H]1C2 16942107 KFYIYNIBTQVYJF-IHSUVBLYSA-N 194.238 0.478 30 1 ACEF C[C@@H]1OCCC2=C1C=NC(=O)[C@@H]2C=O 100733913 MBYZKNWOAOHALV-IMTBSYHQSA-N 193.202 0.518 30 1 ACEF CCO/N=C/[C@H]1CN2CC[C@H]1C2 13776011 RAIBJQVTLDENMH-YZSFECFPSA-N 168.240 0.960 30 1 ACEF COc1cc(C#N)cc[n+]1C 96938848 LYIFOCXSTXJGQQ-UHFFFAOYSA-N 149.173 0.391 30 1 ACEF [N-]=[N+]=NC1=CC(=O)C=CC1=O 72106359 QNEKLEKUYSMURO-UHFFFAOYSA-N 149.109 0.889 30 1 ACEF COc1noc2c1C[S@@+](C)CC2 28760284 CJTCBKDFCKEXIX-GFCCVEGCSA-N 186.256 0.987 30 1 ACEF COC(C[C@H](C)O)=NO 2356780438 WOXYWBRYFBTTRZ-BYPYZUCNSA-N 133.147 0.191 30 1 ACEF CC#CC#CC#CC=C1C=C[C@H](O)CO1 2356461655 OSNFDDFWUNUHNS-LBPRGKRZSA-N 198.221 0.848 30 1 ACEF C[C@H]1OC(=O)/C=C\C(=O)/C=C\[C@H]2O[C@@H]12 14684076 RAWBOGKVAAFNEW-VGZBEGMZSA-N 194.186 0.381 30 1 ACEF O=C[C@@]12[C@H]3C(=O)C[C@H]1CC[C@H]32 195516597 GEIHNNGRDSIJKQ-SQEXRHODSA-N 150.177 0.801 30 1 ACEF C=C(CO)[C@H](O)CC/C(C)=C/CO 221349692 KSMRZTSAPKWVGY-VHODGJRUSA-N 186.251 0.615 30 1 ACEF C=C(C)C[C@@H]1CN2CCC[C@@H]2C(=O)N1 2356805757 ZWPFXFHNZBQFCS-NXEZZACHSA-N 194.278 0.915 30 1 ACEF C=C1C[C@H]1C(=O)C(=O)O 59064937 IZYQYTLECIJWMX-SCSAIBSYSA-N 126.111 0.216 30 1 ACEF in-vitro CCN=CC1C(=O)OC(C)(C)OC1=O 2356871344 XZVMFDXYSBIIBK-UHFFFAOYSA-N 199.206 0.529 30 1 ACEF CC1(C)CC(=O)C[C@H](C=O)[C@H]1CO 169720468 YODIYBBGUUPQAB-VXNVDRBHSA-N 184.235 0.799 30 1 ACEF C[C@@H]1OC(=O)CC[C@H](O)/C=C\[C@@H]2O[C@H]12 169363971 HKOAILQLQLJCFO-YLHQKJNPSA-N 198.218 0.396 30 1 ACEF COC(C[C@@H](C)O)=NO 2356780439 WOXYWBRYFBTTRZ-SCSAIBSYSA-N 133.147 0.191 30 1 ACEF CC(=O)OC[C@@H]1C=C(F)C(=O)CO1 1857751217 KTNQCVXPVIYIHU-LURJTMIESA-N 188.154 0.371 30 1 ACEF C[C@@H]1OC(=O)C=CC(=O)C=CC[C@@H]1O 2356385601 RKYZCZCZRFHTAV-CBAPKCEASA-N 196.202 0.364 30 1 ACEF N=C(NO)N/N=C/c1cccs1 6513094 OFOQUBZTGOCYER-XBXARRHUSA-N 184.224 0.585 30 1 ACEF C#CCNc1cc(C)nc2nncn12 6742913 PKUCZLZHCNHIFK-UHFFFAOYSA-N 187.206 0.478 30 1 ACEF CO/N=C(/C#N)C1=CCCN(C)C1 36288990 CBOPDFIRBQHXIG-LUAWRHEFSA-N 179.223 0.774 30 1 ACEF CC(C)(O)[C@@H]1CC[C@](C)(O)[C@H]2O[C@@H]21 2356714642 DRAPOCVWVCKZRC-ODXREFDESA-N 186.251 0.686 30 1 ACEF C/N=C1\C(Cl)=C(O)O[C@H]1O 101360916 QEUMPRAGYGFSOB-ORBGIKNASA-N 163.560 0.372 30 1 ACEF Cc1csc(N=C2NCCN2)n1 45302081 IYFXPCDDTKJSTG-UHFFFAOYSA-N 182.252 0.632 30 1 ACEF CCC#CCOC(=O)[C@H]1CN=CNC1 13761737 BKTFLHAWKROZPI-UHFFFAOYSA-N 194.234 0.191 30 1 ACEF C[C@@H]1OCCC2=C1C=NC(=O)[C@H]2C=O 100733909 MBYZKNWOAOHALV-RCOVLWMOSA-N 193.202 0.518 30 1 ACEF biogenic,in-vitro CC/C=N/N(CC)/C(N)=N/[N+](=O)[O-] 103174917 GCYQVELXQFVACH-VMPITWQZSA-N 187.203 0.211 30 1 ACEF CCO/N=C1\CN2CC[C@H]1C2 13893290 LIYNIIYRYCYRCY-MXMZYCHESA-N 154.213 0.714 30 1 ACEF C[C@H]1O[C@H]([C@]2(C)OC=CC2=O)CC1=O 34199061 GQUMFAIRIDQSOA-WHFVKQHSSA-N 196.202 0.605 30 1 ACEF C[S@](=O)CC[C@@H](N)CS 28256698 NIAJBPNCQFEPJW-MLUIRONXSA-N 167.299 0.012 30 1 ACEF C[C@H](O)C=CC#C[C@H]1CCC(=O)O1 2356708669 YBINBZCRYSTRIP-IUCAKERBSA-N 180.203 0.632 30 1 ACEF C#C/C=C/CO/N=C1\CN2CC[C@@H]1C2 13780089 PNGMPCNVGUFXDA-HOYCIOCSSA-N 190.246 0.884 30 1 ACEF C=CCN(C)N=O 5698923 OWSNZTOUPZXKPJ-UHFFFAOYSA-N 100.121 0.786 30 1 ACEF COC1=CC(=O)C(OC)=C(C)C1=O 59129159 FSWSXQVFPSZDSU-UHFFFAOYSA-N 182.175 0.589 30 1 ACEF CN1[C@@H]2C=CC(=O)[C@H]1[C@H](C#N)C2 31852541 KBTKKJKGYHXAOU-LKEWCRSYSA-N 162.192 0.338 30 1 ACEF C[C@@H]1C=C(C(=O)O)C[C@@H]2O[C@H]21 2356491702 OGZMDPACRQJBBZ-PIYBLCFFSA-N 154.165 0.805 30 1 ACEF C#CC#CC=C=CCC(=O)OC 14614319 JPNCJFGEOHPSST-UHFFFAOYSA-N 160.172 0.897 30 1 ACEF CCOC=CC(=O)C=O 2356705560 TZVOJIRZUZBICN-UHFFFAOYSA-N 128.127 0.305 30 1 ACEF C=CCN1C(=O)S[C@@H](N)C1=O 20058567 PEGZOQZWZMUBOX-SCSAIBSYSA-N 172.209 0.153 30 1 ACEF C=C1O[C@@H](C)C(=O)C1=O 96095467 QNXPRMJHYUHYKW-BYPYZUCNSA-N 126.111 0.057 30 1 ACEF in-vitro CC1=CC(=O)C(N2CC2)=C(C)C1=O 53174612 UAPTUVLOVHOTSG-UHFFFAOYSA-N 177.203 0.674 30 1 ACEF N=C(N)N/N=C/c1ccccc1N 26832916 YWEPLIUBWXEPFF-LFYBBSHMSA-N 177.211 0.086 30 1 ACEF C#CC(C)(C)OC(=O)[C@H]1CN=CNC1 28243769 OSCUXIANHOPRJM-UHFFFAOYSA-N 194.234 0.189 30 1 ACEF N#CC[C@@H]1[C@H]2C[C@@H]3[C@@H](C2=O)[C@H]13 195415709 VZYFIBQSLJGGRS-JAJWTYFOSA-N 147.177 0.981 30 1 ACEF C/C(=N/N=C1NC(=O)CS1)C1CC1 1857644113 SLUAAZCOVIVOFZ-YHYXMXQVSA-N 197.263 0.991 30 1 ACEF Cc1nsc(/C=N/O)n1 28227588 LWXMAADTJDGJCB-GORDUTHDSA-N 143.171 0.655 30 1 ACEF CC(=O)NC(CS)=C(O)O 69488593 QOTZKLVDYMCXTI-UHFFFAOYSA-N 163.198 0.337 30 1 ACEF endogenous,in-vitro C=C[C@@H]1COC(=O)C[C@@]1(C)N 2356800114 PRPCIKOXPKFFLL-HTRCEHHLSA-N 155.197 0.453 30 1 ACEF CCO/N=C1\CN2CC[C@@H]1C2 27881669 LIYNIIYRYCYRCY-BDGYDECCSA-N 154.213 0.714 30 1 ACEF O=C(O)C=CC#CC#CC=CC(=O)O 2356709203 SBGFYSTZNFOIQT-UHFFFAOYSA-N 190.154 0.275 30 1 ACEF CO/N=C1\COC2(CCN(C)CC2)C1 13601 KWJJYXOGOPJKGK-LUAWRHEFSA-N 198.266 0.874 30 1 ACEF CO[C@@]1(C)C(C)=C(C(C)=O)C(=O)N1C 27305665 PJURGHKKSIQELI-JTQLQIEISA-N 197.234 0.727 30 1 ACEF C=CCn1ncc2cncn2c1=O 29461850 LYPNXLWEZBOIDD-UHFFFAOYSA-N 176.179 0.077 30 1 ACEF COCC/N=C(/C=N/O)N(C)C 73257761 UBQGJRBCGAHMCA-SOKJVCRVSA-N 173.216 0.053 30 1 ACEF C=C1C(=O)OC[C@@H]1C 26143726 ZFHFDZCWLKLJPP-BYPYZUCNSA-N 112.128 0.736 30 1 ACEF BN[C@@H](C)C(=NCC)SC 2356705021 REERINDDMCGICG-YFKPBYRVSA-N 158.079 0.294 30 1 ACEF CCS(=O)(=O)OCCF 1570716 YDTGNSAUYSHDAB-UHFFFAOYSA-N 156.178 0.322 30 1 ACEF O=C1Cc2ccccc2CC(=O)N1O 3626187 DQAXPTQNKZMKAH-UHFFFAOYSA-N 191.186 0.530 30 1 ACEF CC1=CC(=O)C(N2CC2)=CC1=O 53174615 UCCVCCAWSDESJE-UHFFFAOYSA-N 163.176 0.284 30 1 ACEF C[N+]1(C)CCN(C2=CC(=O)CC2)CC1 13470082 PRWKHGJKWOTOCU-UHFFFAOYSA-N 195.286 0.625 30 1 ACEF C=C1CO[C@@]2(OC)CC(=O)OC[C@@H]12 238778194 DEJHQJQRBACQQV-CBAPKCEASA-N 184.191 0.479 30 1 ACEF COC1=CC(=O)C[C@]1(O)C(C)C 82047482 RRMXXDXGAFZZSU-VIFPVBQESA-N 170.208 0.877 30 1 ACEF CC1=CC(=O)CC(C)(C)[C@]1(O)CO 1911584117 VOADCBWDOHUNSF-JTQLQIEISA-N 184.235 0.655 30 1 ACEF C=C1C(OC)=CC(=O)[C@]1(C)CO 2356829205 IVWZSQCKWUPCTA-SECBINFHSA-N 168.192 0.654 30 1 ACEF C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2CO 4977672 GAFZBOMPQVRGKU-OPRDCNLKSA-N 167.252 0.875 30 1 ACEF CC(=O)OC[C@@H]1C=CC(=O)CO1 166437820 DIYJGFXQNOZHGF-QMMMGPOBSA-N 170.164 0.074 30 1 ACEF N#C[C-]1C(=O)c2ccncc2C1=O 169319920 ZCEJYYKOQKYCKC-UHFFFAOYSA-N 171.135 0.559 30 1 ACEF BN[C@H](C)C(=NCC)SC 2356705020 REERINDDMCGICG-RXMQYKEDSA-N 158.079 0.294 30 1 ACEF C/C=C/C#COC(=O)[C@H]1CN=CNC1 13761742 FVCKLOGYXTZIAN-NSCUHMNNSA-N 192.218 0.314 30 1 ACEF C/C(=N\C#N)N(C)C[C@H]1CCOC1 103209801 NGGZUWLLIVCAQB-FJUNDMEASA-N 181.239 0.854 30 1 ACEF CC=C[C@]12O[C@H]1C(=O)C(OC)=CC2=O 2356634965 PSHGBKDLSXUEFM-VHSXEESVSA-N 194.186 0.382 30 1 ACEF NC(N)=NCc1ccc(CC=O)cc1 199869040 WROOZSBPXWOIKA-UHFFFAOYSA-N 191.234 0.201 30 1 ACEF in-vitro NC(=S)N=C1CC[C@H]2CO[C@@H]1O2 1772575135 MYAHACNTBOKMOX-UJURSFKZSA-N 186.236 0.206 30 1 ACEF CC(=O)Nc1nc(C#N)[nH]c1C#N 1646846 WNZDAVHXNPEVHT-UHFFFAOYSA-N 175.151 0.111 30 1 ACEF Cc1noc(/C=N/O)n1 28227593 ONYIKZRNXOSDCH-GORDUTHDSA-N 127.103 0.186 30 1 ACEF CC/C(C)=N\NC1=NC(=O)CS1 207524358 ZAPOOECFUDUTQZ-UITAMQMPSA-N 185.252 0.991 30 1 ACEF CN=CC(C(C)=O)C(C)=O 2356744167 IJVGMUOROJFCTG-UHFFFAOYSA-N 141.170 0.481 30 1 ACEF C[S@@](=O)C(C)(C)/C=N/O 33842595 MREKWRXNZRZCQH-DNQSNQRASA-N 149.215 0.604 30 1 ACEF O=C(O)C(=O)/C=C(\O)c1ccco1 6732109 XFDZEYUVDBWOOH-PLNGDYQASA-N 182.131 0.832 30 1 ACEF O=C1C=CC=C/C1=C1\NN=CO1 104031237 HKVNQGYCUGIYTA-VURMDHGXSA-N 162.148 0.456 30 3 ACEF COC(=O)CCC#CC#CC=CCO 2356663323 AXUIZUBQOWVYMG-UHFFFAOYSA-N 192.214 0.495 30 1 ACEF CC(C)N1C[C@@H]1C=O 64624942 RHDNNKQDLVQQLJ-ULUSZKPHSA-N 113.160 0.278 30 1 ACEF in-vitro C[C@@H]1C=C(C(=O)O)C[C@H]2O[C@@H]12 2356491705 OGZMDPACRQJBBZ-QXRNQMCJSA-N 154.165 0.805 30 1 ACEF C[C@H]1OC(=O)C=CC(=O)C=C[C@H]2O[C@@H]12 299807714 RAWBOGKVAAFNEW-YNEQXMIYSA-N 194.186 0.381 30 1 ACEF C=CCN[C@@H]1NNC(=S)S1 618012016 KCXDISBCRSJXDL-SCSAIBSYSA-N 175.282 0.172 30 1 ACEF N[C@@H](C[C@H](S)CS)C(=O)O 98208585 JVFQVJUNUZLFFO-IMJSIDKUSA-N 181.282 0.017 30 1 ACEF in-vitro N#Cc1ccc([C@H](N)N=O)nc1 957756848 UUPYKEMSMTXDEC-SSDOTTSWSA-N 162.152 0.677 30 1 ACEF COC1=C(O)C(=O)C(O)=C(C)C1=O 238759524 OXXPMFLZLUGGPV-UHFFFAOYSA-N 184.147 0.386 30 1 ACEF biogenic CO[C@H]1COC(C)=C(O)C1=O 2356714032 ZGECCQQKESGSNL-YFKPBYRVSA-N 158.153 0.390 30 1 ACEF CC1=C[C@H](O)[C@H](O)CC(C)(C)C1=O 2356638378 BMSMPHILHSWJIO-JGVFFNPUSA-N 184.235 0.654 30 1 ACEF CC(C)(O)[C@@H]1CC[C@](C)(O)[C@@H]2O[C@H]12 2356714640 DRAPOCVWVCKZRC-DQUBFYRCSA-N 186.251 0.686 30 1 ACEF O=C(O)C(=O)C=C1C=C[C@@H](O)CC1 2356719010 MPMDLNLJFJLITQ-SSDOTTSWSA-N 182.175 0.277 30 1 ACEF CCC(/C=N/CC(N)=O)CC 238774547 ZVMJSOHQAHPCFC-BJMVGYQFSA-N 156.229 0.979 30 1 ACEF N#C[C@H]1CN1C(=O)Nc1cccnc1 27559609 LPRMNMQOAKIGTM-OADYLZGLSA-N 188.190 0.821 30 1 ACEF CC[C@@H](C)[C@H](C(=O)O)[N+](=O)[O-] 59065119 BXIMBPORWAQOFO-RFZPGFLSSA-N 161.157 0.762 30 1 ACEF in-vitro CC(=O)N1CCC[C@@H]1C#CCN(C)C 3777978 CPIUMVHVTRAEHA-NSHDSACASA-N 194.278 0.562 30 1 ACEF CC(=O)N=Cc1cc(CO)oc1O 2356325726 ZLNZZZDPBDQATD-UHFFFAOYSA-N 183.163 0.443 30 1 ACEF OC/C(=N\O)c1ccccc1 36436795 JXEHBRQVIPIGRN-CMDGGOBGSA-N 151.165 0.857 30 1 ACEF CC(=O)c1nc(C#N)c(N)o1 1650135 WNNRCIQBYWWHGF-UHFFFAOYSA-N 151.125 0.331 30 1 ACEF C[C@@H](O)SCS 59067023 DENGDVFMBXPISV-VKHMYHEASA-N 124.230 0.945 30 1 ACEF in-vitro O=C(O)C[C@H](O)/C=C/CCS 98207744 UNSBLAMOMWTOIP-OFRQFNDLSA-N 176.237 0.698 30 1 ACEF in-vitro COC[C@@]12O[C@@H]1CN1CCC[C@H]12 238755248 KLYKJOPFNDDFNE-YIZRAAEISA-N 169.224 0.248 30 1 ACEF CCCC/C=C/C(=O)[C@H](N)C(=O)O 1561528234 UAGWYTNTGQGUQN-GJIOHYHPSA-N 185.223 0.714 30 1 ACEF COC1=CC(=O)[C@]2(C)CO[C@H](O)[C@H]12 2356847963 PBCAFSVBCMHJCT-CIUDSAMLSA-N 184.191 0.071 30 1 ACEF CC(=O)C=CC=C(O)C(=O)O 2356737815 HVZGWILTESYJSP-UHFFFAOYSA-N 156.137 0.658 30 1 ACEF C[n+]1ccn(CCF)c1/C=N/O 28769481 DSZQUSGKWFWZMC-UHFFFAOYSA-O 172.183 0.090 30 1 ACEF O=C[C@@]12[C@H]3CC[C@@H]1CC(=O)[C@H]32 254075431 GEIHNNGRDSIJKQ-OVLTXKMTSA-N 150.177 0.801 30 1 ACEF O=C(O)C=CC1=CC(=O)C(=O)C=C1 2356343527 QPYQKHOKNCVKGE-UHFFFAOYSA-N 178.143 0.262 30 1 ACEF CON=C(C(=O)O)C(C)C 2356344080 YXTBWGQKJDONPL-UHFFFAOYSA-N 145.158 0.729 30 1 ACEF CC1=C(O)C(=O)C(Cl)=C(O)C1=O 85887608 XVNLZDRCJUNZFN-UHFFFAOYSA-N 188.566 0.979 30 1 ACEF CC#CC#CC=CC(=O)OC 2356440404 AFKZVCPNRIVQCL-UHFFFAOYSA-N 148.161 0.742 30 1 ACEF C#CC[N+]1(C)[C@@H]2CC[C@@H]1CC(O)C2 3656819 NWDCXUOLQCBMQO-QYNFOATHSA-N 180.271 0.752 30 1 ACEF COC(=O)c1cnn2c1CC(=O)C=C2 958004574 ZDLWDOGBFHOFRC-UHFFFAOYSA-N 192.174 0.266 30 1 ACEF CC1=C(O)C(=O)C[C@@H](O)O1 34538498 WIURKZVZWYELHL-YFKPBYRVSA-N 144.126 0.084 30 1 ACEF biogenic,in-vitro CONC(=O)[C@H](C)CS 103236586 LASCWXKRXCYRFH-SCSAIBSYSA-N 149.215 0.230 30 1 ACEF CC(=O)CCC#CCN(C)C 2038240 UYTLBASHEWACKP-UHFFFAOYSA-N 153.225 0.921 30 1 ACEF in-vivo CN1[C@H]2C=CC(=O)[C@H]1C[C@H]2C#N 136987746 QDBIHSMOIHGMLN-BIIVOSGPSA-N 162.192 0.338 30 1 ACEF Cc1ccccc1/C=N/NC(=N)NO 71331851 MXJUMZNMUYYRIW-IZZDOVSWSA-N 192.222 0.832 30 1 ACEF C#C[C@@H](C)O/N=C1\CN2CC[C@@H]1C2 27890522 GZNRGYBGFAUMLG-CMDNNSEDSA-N 178.235 0.716 30 1 ACEF CN(C)Nc1cccc(C(=O)NO)c1 1772609315 DSVUFSASTUYCQK-UHFFFAOYSA-N 195.222 0.694 30 1 ACEF C[C@@H]1O[C@H]1C#CC#CCCO 15169795 KWILSPRXWBUXIR-IUCAKERBSA-N 150.177 0.163 30 1 ACEF CO/N=C\C1=C[C@@H]2CCN(C1)C2 53059393 WZDWXQWTPXGRKF-AMAGOZFHSA-N 166.224 0.881 30 1 ACEF CCO/N=C/[C@@H](O)CNC(C)(C)C 13736686 XTWDPMSYYKHNOK-LBTPYSACSA-N 188.271 0.758 30 1 ACEF C=CC#CC#CC#CC#C[C@@H]1O[C@H]1C 14771431 WFHUMVBFESKVLU-STQMWFEESA-N 180.206 0.973 30 1 ACEF CCn1cc(/C=N/O)[n+](C)c1 29311510 BXKDTGJLFKXBOI-XBXARRHUSA-O 154.193 0.141 30 1 ACEF C[C@@H]1OC(=O)C=CC(=O)C=CC[C@H]1O 2356385602 RKYZCZCZRFHTAV-IONNQARKSA-N 196.202 0.364 30 1 ACEF C=CCN1C(=O)S[C@H](N)C1=O 20058569 PEGZOQZWZMUBOX-BYPYZUCNSA-N 172.209 0.153 30 1 ACEF Cc1nonc1/C=N/O 28226164 JQUQANKOIUIBLK-GORDUTHDSA-N 127.103 0.186 30 1 ACEF C[C@@H]1OC(=O)C=CC(=O)C=C[C@H]2O[C@@H]12 2356562337 RAWBOGKVAAFNEW-IONOHQLYSA-N 194.186 0.381 30 1 ACEF CC[C@H](C)[C@H](C(=O)O)[N+](=O)[O-] 59065126 BXIMBPORWAQOFO-CRCLSJGQSA-N 161.157 0.762 30 1 ACEF in-vitro C=CCN1C(=O)CS/C1=N\C#N 5290699 ULFLITKEBPCCKJ-CLFYSBASSA-N 181.220 0.585 30 1 ACEF C[n+]1ccn(CCC#N)c1/C=N/O 28769011 FSLBEAMEKOKDTN-UHFFFAOYSA-O 179.203 0.034 30 1 ACEF CC1(C)O[C@H]2C=CC(=O)[C@H]1O2 102189403 KPHBCWLGXGWLRE-NKWVEPMBSA-N 154.165 0.645 30 1 ACEF O=C1/C(=N\O)[C@H]2CC[C@@H]1C2 5890394 RFLQLLFBADZRJD-QZCDILHKSA-N 139.154 0.816 30 1 ACEF CC1(C)CC(=O)C=C(CO)[C@H]1CO 13378119 JPFJQHYDGYXING-SECBINFHSA-N 184.235 0.513 30 1 ACEF O=C[C@@H]1NC(=O)c2ccccc2N1 957723675 WMPZRXHNGSHILU-QMMMGPOBSA-N 176.175 0.367 30 1 ACEF CC#Cc1nc2cnncc2[nH]1 587952873 DQJPXDWLXMERQQ-UHFFFAOYSA-N 158.164 0.724 30 1 ACEF